diff --git "a/data/MatPL/Cu/pwdata/valid_movement" "b/data/MatPL/Cu/pwdata/valid_movement" --- "a/data/MatPL/Cu/pwdata/valid_movement" +++ "b/data/MatPL/Cu/pwdata/valid_movement" @@ -1,38200 +1,3 @@ - 72 atoms,Iteration (fs) = 0.1000000000E+01, Etot,Ep,Ek (eV) = -0.3576772281E+06 -0.3576828045E+06 0.5576424390E+01, SCF = 6 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1000000000E+01 0.59918E+03 0.30000E+03 0.59918E+03 0.10000E+03 0.59918E+03 - TOTAL MOMENTUM - 0.78114E+00 -0.73795E+00 0.32709E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1230339822E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734547E+03 -0.240455E+00 -0.244180E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.240469E+00 0.734396E+03 -0.246855E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.244205E+00 -0.246843E+00 0.734414E+03 - 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29 0.003731071425447 0.008248434865201 0.003171964650252 - 29 0.006960406240565 -0.006108072274788 -0.009011661889197 - 29 0.006370066830601 -0.008110276631027 -0.006151954956187 - 29 -0.007334427411838 0.004046364648648 0.004919625626540 - 29 0.002436580822523 -0.000492930873741 0.001081424722500 - 29 0.008214083123415 0.004542270469644 -0.003483604683905 - 29 0.006508197216047 -0.004777470958891 -0.006996792831863 - 29 0.001942646709098 -0.007352519743404 0.003088908478867 - 29 -0.006444705479055 -0.009063112130381 0.007724522919444 - 29 0.001350545841913 -0.003522625028516 0.004862737886129 - 29 0.004270251758114 -0.000962076379785 -0.007895036713362 - 29 -0.001334004820342 0.001399255616694 0.004883570786212 - 29 0.003806770646722 0.007244188133456 -0.004488010981802 - 29 -0.005740706515042 -0.008823740050631 0.006569502328412 - 29 0.005302165880574 0.005648440195884 0.000706675081112 - 29 0.006148268446870 -0.002065918272174 0.004946079450512 - 29 0.007136223499756 0.005776631735167 0.007456768524802 - 29 0.003874142256333 0.000267177066921 0.008305321577180 - 29 -0.005524099681835 0.001983041556663 0.003270367940399 - 29 0.002819507336945 0.003355173134665 0.008202212771520 - 29 0.005444096842931 -0.005721048865244 0.004340011229776 - 29 -0.004948817096321 0.005792547822934 -0.004503319303393 - 29 -0.007055249323173 -0.006263187110984 0.006443048017821 - 29 0.007044650579391 0.001581609430985 0.001567714561230 - 29 -0.006288620498682 0.001633423146866 -0.007437255058512 - 29 -0.000714551299758 -0.001768994219463 0.005474490623949 - 29 -0.002878836520173 0.004034227456809 -0.007411339675208 - 29 -0.007838344502896 0.000550309731865 -0.002525504501689 - 29 0.003791540228863 0.004090342460816 -0.002992274360898 - 29 -0.001337847948032 -0.000420325813519 0.000555103099055 - 29 -0.008742699772187 -0.007521643539235 -0.003202707021169 - 29 0.000478422708098 0.006892765784074 0.006569247220029 - 29 0.005798450772885 -0.006126616761082 0.002080010595237 - 29 0.007823764049101 -0.002119096925343 0.003906510450016 - 29 -0.008766984439056 -0.005537036680960 -0.005202615699331 - 29 -0.005312606434282 0.003850418426483 -0.005492450757966 - 29 -0.007386296305173 0.005360236860049 0.008222345717136 - 29 0.003853896521821 -0.000753865861938 -0.003007849652534 - 29 0.005556206815047 0.006883554353990 0.002043155373532 - 29 -0.003124667232223 0.005185543000043 -0.007882498471160 - 29 0.006667821245418 -0.000887159369275 -0.006258159220145 - 29 0.001731672268939 0.001416985379648 0.006116470987543 - 29 -0.001715301961847 0.006687981052481 -0.001297835747772 - 29 -0.006520938940241 0.006276146455144 0.004492097372342 - 29 0.007962910919592 -0.005466754132281 -0.002286319830817 - 29 0.006832065213429 -0.008135104990689 -0.000597925548376 - 29 -0.002239968953201 0.004314172255911 0.004860856039672 - 29 0.001474704390821 0.006311107322798 0.006677040478777 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459009E+06 - 29 0.1661493442E+03 -0.1678390335E+04 0.1899889379E+02 - 29 0.1661535578E+03 -0.1678424867E+04 0.1899902123E+02 - 29 0.1661553266E+03 -0.1678518187E+04 0.1900011310E+02 - 29 0.1661539446E+03 -0.1678406711E+04 0.1899981071E+02 - 29 0.1661567105E+03 -0.1678484074E+04 0.1900037898E+02 - 29 0.1661577874E+03 -0.1678567151E+04 0.1900083121E+02 - 29 0.1661517821E+03 -0.1678460839E+04 0.1899885255E+02 - 29 0.1661492906E+03 -0.1678343291E+04 0.1899841620E+02 - 29 0.1661531802E+03 -0.1678423215E+04 0.1899941014E+02 - 29 0.1661500543E+03 -0.1678452653E+04 0.1899877062E+02 - 29 0.1661578782E+03 -0.1678521436E+04 0.1900066294E+02 - 29 0.1661510248E+03 -0.1678387883E+04 0.1899912833E+02 - 29 0.1661546247E+03 -0.1678462220E+04 0.1900018168E+02 - 29 0.1661572322E+03 -0.1678587512E+04 0.1900099360E+02 - 29 0.1661559401E+03 -0.1678512405E+04 0.1900000402E+02 - 29 0.1661558933E+03 -0.1678428482E+04 0.1899990377E+02 - 29 0.1661540481E+03 -0.1678444769E+04 0.1899957735E+02 - 29 0.1661513603E+03 -0.1678537586E+04 0.1899923363E+02 - 29 0.1661531290E+03 -0.1678513980E+04 0.1899968232E+02 - 29 0.1661574538E+03 -0.1678538104E+04 0.1900086560E+02 - 29 0.1661566253E+03 -0.1678567319E+04 0.1900079118E+02 - 29 0.1661538729E+03 -0.1678510953E+04 0.1899977617E+02 - 29 0.1661514952E+03 -0.1678585062E+04 0.1899940985E+02 - 29 0.1661515030E+03 -0.1678365898E+04 0.1899905260E+02 - 29 0.1661494664E+03 -0.1678407646E+04 0.1899869384E+02 - 29 0.1661541580E+03 -0.1678415272E+04 0.1900026495E+02 - 29 0.1661567625E+03 -0.1678483132E+04 0.1900100859E+02 - 29 0.1661510040E+03 -0.1678418156E+04 0.1899946361E+02 - 29 0.1661571963E+03 -0.1678573762E+04 0.1900088221E+02 - 29 0.1661501913E+03 -0.1678428114E+04 0.1899976108E+02 - 29 0.1661570828E+03 -0.1678506294E+04 0.1900065439E+02 - 29 0.1661495883E+03 -0.1678391057E+04 0.1899893036E+02 - 29 0.1661521519E+03 -0.1678411989E+04 0.1899939668E+02 - 29 0.1661531298E+03 -0.1678451679E+04 0.1899979283E+02 - 29 0.1661554190E+03 -0.1678490695E+04 0.1900068256E+02 - 29 0.1661572661E+03 -0.1678550962E+04 0.1900074392E+02 - 29 0.1661569464E+03 -0.1678560425E+04 0.1900089328E+02 - 29 0.1661582609E+03 -0.1678450687E+04 0.1900042268E+02 - 29 0.1661559363E+03 -0.1678493232E+04 0.1900059179E+02 - 29 0.1661511387E+03 -0.1678378520E+04 0.1899899923E+02 - 29 0.1661513755E+03 -0.1678425871E+04 0.1899875165E+02 - 29 0.1661564312E+03 -0.1678472122E+04 0.1900037833E+02 - 29 0.1661549427E+03 -0.1678506084E+04 0.1900025938E+02 - 29 0.1661561851E+03 -0.1678485776E+04 0.1900025733E+02 - 29 0.1661554185E+03 -0.1678519657E+04 0.1900009428E+02 - 29 0.1661541804E+03 -0.1678459050E+04 0.1900008929E+02 - 29 0.1661502955E+03 -0.1678360359E+04 0.1899883153E+02 - 29 0.1661509404E+03 -0.1678385918E+04 0.1899857990E+02 - 29 0.1661604114E+03 -0.1678580355E+04 0.1900213218E+02 - 29 0.1661546000E+03 -0.1678482318E+04 0.1900038214E+02 - 29 0.1661570078E+03 -0.1678552768E+04 0.1900132509E+02 - 29 0.1661585883E+03 -0.1678539907E+04 0.1900141194E+02 - 29 0.1661566837E+03 -0.1678593486E+04 0.1900129002E+02 - 29 0.1661513551E+03 -0.1678458086E+04 0.1899988242E+02 - 29 0.1661500641E+03 -0.1678374899E+04 0.1899938865E+02 - 29 0.1661564362E+03 -0.1678500984E+04 0.1900084596E+02 - 29 0.1661575419E+03 -0.1678523414E+04 0.1900094316E+02 - 29 0.1661517714E+03 -0.1678402541E+04 0.1899952777E+02 - 29 0.1661492068E+03 -0.1678337014E+04 0.1899875385E+02 - 29 0.1661503140E+03 -0.1678368597E+04 0.1899915420E+02 - 29 0.1661536656E+03 -0.1678414387E+04 0.1899988293E+02 - 29 0.1661536781E+03 -0.1678446912E+04 0.1899986444E+02 - 29 0.1661549509E+03 -0.1678456435E+04 0.1900015751E+02 - 29 0.1661544600E+03 -0.1678439583E+04 0.1899975760E+02 - 29 0.1661531683E+03 -0.1678482640E+04 0.1899988639E+02 - 29 0.1661590494E+03 -0.1678599588E+04 0.1900150266E+02 - 29 0.1661561356E+03 -0.1678508326E+04 0.1900069984E+02 - 29 0.1661542479E+03 -0.1678478760E+04 0.1900061451E+02 - 29 0.1661488236E+03 -0.1678402367E+04 0.1899902703E+02 - 29 0.1661558053E+03 -0.1678492126E+04 0.1900075025E+02 - 29 0.1661577352E+03 -0.1678554251E+04 0.1900075575E+02 - 29 0.1661520810E+03 -0.1678443424E+04 0.1899984367E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2000000000E+01, Etot,Ep,Ek (eV) = -0.3576773629E+06 -0.3576827850E+06 0.5422068893E+01, SCF = 4 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2000000000E+01 0.58260E+03 0.30000E+03 0.59089E+03 0.10000E+03 0.11818E+04 - TOTAL MOMENTUM - 0.77192E+00 -0.72890E+00 0.32318E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.2392474976E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733467E+03 -0.250831E+00 -0.234147E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.250814E+00 0.733428E+03 -0.242704E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.234152E+00 -0.242715E+00 0.733435E+03 - Pressure Internal(Hartree/bohr^3) - -0.4672839059E-02 0.1597965426E-05 0.1491744144E-05 - 0.1597965426E-05 -0.4672590095E-02 0.1546277052E-05 - 0.1491744144E-05 0.1546277052E-05 -0.4672635574E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999713929187363 0.999844037562662 0.000807264286251 1 1 1 - 29 0.166425717416006 0.167434018874715 0.999266456502742 1 1 1 - 29 0.165919366551048 0.999587120987848 0.250129735233758 1 1 1 - 29 0.000594051313773 0.166124693439335 0.250896255745145 1 1 1 - 29 0.999372025480183 0.000245456335271 0.498679833597005 1 1 1 - 29 0.166149463445166 0.166211774243104 0.499537046469267 1 1 1 - 29 0.167267158238095 0.999666106521079 0.749000068077361 1 1 1 - 29 0.000414133937490 0.166878459688322 0.748936591434010 1 1 1 - 29 0.999710814463080 0.332811063772111 0.000165759776453 1 1 1 - 29 0.165851436999093 0.499283559330044 0.001092275022151 1 1 1 - 29 0.167468913059296 0.333389564889279 0.251137508932516 1 1 1 - 29 0.000419601083846 0.500630159583386 0.250354189766867 1 1 1 - 29 0.000145299220364 0.333510790374491 0.501078831033954 1 1 1 - 29 0.166304482560590 0.499626028830446 0.500777859648447 1 1 1 - 29 0.167392858174920 0.333463037762028 0.749379517720667 1 1 1 - 29 0.999294964869969 0.499183368287957 0.749995439813025 1 1 1 - 29 0.999874365593831 0.667390665190435 0.999401621083966 1 1 1 - 29 0.166216666280969 0.832774411906331 0.999572641316143 1 1 1 - 29 0.166999551844641 0.666544857411506 0.251037339495872 1 1 1 - 29 0.999539749450949 0.833205522237366 0.250593490236820 1 1 1 - 29 0.999661188132181 0.666411332236482 0.500593082068811 1 1 1 - 29 0.167472777676790 0.833509471484434 0.499635593223194 1 1 1 - 29 0.165817981220648 0.666373370278574 0.750896033004103 1 1 1 - 29 0.999782824035650 0.833739140315896 0.749052854729157 1 1 1 - 29 0.333695697801264 0.000801094209443 0.000462095395442 1 1 1 - 29 0.500675999898867 0.166073446085137 0.998687170910324 1 1 1 - 29 0.500618665690540 0.999212323822365 0.249103776248581 1 1 1 - 29 0.332621008216148 0.167059652650680 0.250716696621805 1 1 1 - 29 0.333569975898488 0.999952126182111 0.500157543175881 1 1 1 - 29 0.500797757942395 0.167107815397689 0.499492504532216 1 1 1 - 29 0.500632081017658 0.999536008420568 0.748980699311953 1 1 1 - 29 0.333522004645205 0.165952584409274 0.750449995678518 1 1 1 - 29 0.332707418680680 0.332453117053690 0.001125317229741 1 1 1 - 29 0.500131166029826 0.499657880002873 0.000708409151484 1 1 1 - 29 0.500414730068454 0.333239895750055 0.248849842128033 1 1 1 - 29 0.333203773779653 0.500135896759856 0.250711444111914 1 1 1 - 29 0.333703049766675 0.334036894343139 0.499346181487483 1 1 1 - 29 0.499442458257540 0.499143031717446 0.500957052524548 1 1 1 - 29 0.500514950345593 0.333881914101019 0.750102949224554 1 1 1 - 29 0.333930457797384 0.499799356460702 0.750720550444782 1 1 1 - 29 0.334026408736561 0.667227697493908 0.001086310466894 1 1 1 - 29 0.500376259615166 0.833359281771062 0.001209928634663 1 1 1 - 29 0.499463495276398 0.666859261157238 0.250476430897973 1 1 1 - 29 0.333607166010110 0.833659190276018 0.251194907627313 1 1 1 - 29 0.333862068120604 0.666111034090301 0.500632257741361 1 1 1 - 29 0.499519367154588 0.833895909942345 0.499343951353892 1 1 1 - 29 0.499314788869484 0.666058381215365 0.750938630517653 1 1 1 - 29 0.334017515105533 0.833486940432707 0.750228386429229 1 1 1 - 29 0.666055911105587 0.000158639286835 0.998916532276931 1 1 1 - 29 0.833263935572341 0.166494860615439 0.000797529981778 1 1 1 - 29 0.833053738560909 0.000391807210463 0.248920307659262 1 1 1 - 29 0.665905400742554 0.166720113162826 0.249632081649679 1 1 1 - 29 0.667034903911016 0.000397257141936 0.499564082089011 1 1 1 - 29 0.833203400532196 0.166625844307269 0.500080868046890 1 1 1 - 29 0.832484235743354 0.999269492311785 0.749533426021216 1 1 1 - 29 0.666713131440910 0.167336097273764 0.750957015360071 1 1 1 - 29 0.667229816575293 0.332738311696655 0.000303018294499 1 1 1 - 29 0.834093183192786 0.499794191709835 0.000569104857790 1 1 1 - 29 0.832481877198209 0.332795572158295 0.249242077064534 1 1 1 - 29 0.666150702326964 0.500373955538935 0.249199853565599 1 1 1 - 29 0.665949304004143 0.333853923575876 0.501197840617586 1 1 1 - 29 0.833707626667175 0.499926783979438 0.499561813062921 1 1 1 - 29 0.833872956325572 0.334001869318733 0.750297649184144 1 1 1 - 29 0.666363196630917 0.500503623843558 0.748851668713329 1 1 1 - 29 0.667314250490670 0.666580505080566 0.999088304291367 1 1 1 - 29 0.833501514648603 0.833470952020793 0.000891054406761 1 1 1 - 29 0.833166741913957 0.667316208426323 0.249810929821353 1 1 1 - 29 0.666033348163487 0.833942877405905 0.250654413822509 1 1 1 - 29 0.667440030575698 0.666135731386382 0.499666926342876 1 1 1 - 29 0.833996868654604 0.832543245806366 0.499912893530292 1 1 1 - 29 0.833115785860411 0.667085662327295 0.750708135001964 1 1 1 - 29 0.666809891068651 0.833946272831716 0.750972718803842 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.000286070812637 -0.000155962437338 0.000807264286251 1 1 1 - 29 0.166425717416006 0.167434018874715 -0.000733543497258 1 1 1 - 29 0.165919366551048 -0.000412879012152 0.250129735233758 1 1 1 - 29 0.000594051313773 0.166124693439335 0.250896255745145 1 1 1 - 29 -0.000627974519817 0.000245456335271 0.498679833597005 1 1 1 - 29 0.166149463445166 0.166211774243104 0.499537046469267 1 1 1 - 29 0.167267158238095 -0.000333893478921 0.749000068077361 1 1 1 - 29 0.000414133937490 0.166878459688322 0.748936591434010 1 1 1 - 29 -0.000289185536920 0.332811063772111 0.000165759776453 1 1 1 - 29 0.165851436999093 0.499283559330044 0.001092275022151 1 1 1 - 29 0.167468913059296 0.333389564889279 0.251137508932516 1 1 1 - 29 0.000419601083846 0.500630159583386 0.250354189766867 1 1 1 - 29 0.000145299220364 0.333510790374491 0.501078831033954 1 1 1 - 29 0.166304482560590 0.499626028830446 0.500777859648447 1 1 1 - 29 0.167392858174919 0.333463037762028 0.749379517720667 1 1 1 - 29 -0.000705035130031 0.499183368287957 0.749995439813025 1 1 1 - 29 -0.000125634406169 0.667390665190435 -0.000598378916034 1 1 1 - 29 0.166216666280969 0.832774411906331 -0.000427358683858 1 1 1 - 29 0.166999551844641 0.666544857411506 0.251037339495873 1 1 1 - 29 -0.000460250549051 0.833205522237366 0.250593490236820 1 1 1 - 29 -0.000338811867819 0.666411332236482 0.500593082068811 1 1 1 - 29 0.167472777676790 0.833509471484434 0.499635593223194 1 1 1 - 29 0.165817981220647 0.666373370278574 0.750896033004103 1 1 1 - 29 -0.000217175964350 0.833739140315896 0.749052854729157 1 1 1 - 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Force (-force, eV/Angstrom) - 29 -0.032745471844462 -0.021585509728783 0.087751847490028 - 29 0.015887929185859 0.070155223669343 -0.028352232938592 - 29 -0.069255336163997 -0.005581672405312 0.038734767940571 - 29 0.041411931913400 -0.083225159625912 0.038003458286949 - 29 -0.006758439512515 0.042699264862884 -0.069647522140219 - 29 -0.068389446485608 -0.027525874833233 -0.042046706011067 - 29 0.052482521455481 -0.010972248007314 -0.051766019604485 - 29 0.048570943117334 0.056867788401313 -0.047959766742300 - 29 -0.034221514379471 0.010526967387309 -0.036536699371414 - 29 -0.055387568808775 -0.046391577398145 0.042095325011609 - 29 0.095088173771554 0.003952264235595 0.004482162676304 - 29 0.040121494257321 0.053678178766314 -0.002168322730666 - 29 0.023676079964161 0.025755388102461 0.096840815130715 - 29 -0.032073817911654 -0.046920497111982 -0.013363637034642 - 29 0.004099320815595 0.015907534164527 -0.018972831616049 - 29 -0.047023549471367 -0.061107063927532 -0.035440150955962 - 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29 -0.071017253056394 0.055285448757931 0.014074803319173 - 29 0.089258577938575 -0.057424293056820 -0.026317358078187 - 29 0.082351491278170 -0.055992566315141 0.010331595654307 - 29 -0.020227076549423 0.028137844769345 0.015239254691511 - 29 0.034578003801795 0.087837508076327 0.077417095643520 - Velocity (bohr/fs) - 29 -0.002902195650628 -0.001581298538391 0.005453911495154 - 29 -0.002453392379460 0.007788581150281 -0.004966809053198 - 29 -0.007584244111728 -0.004197343978694 0.000871211637384 - 29 0.006032079786339 -0.005493269261390 0.006068041673200 - 29 -0.006384491251921 0.002486875910184 -0.008935057750286 - 29 -0.005244459063309 -0.004619495111702 -0.003129552637201 - 29 0.006095417163534 -0.003393016495448 -0.006767908003197 - 29 0.004200849649661 0.002141702945811 -0.007198971636666 - 29 -0.002933388697176 -0.005313668584091 0.001131626500367 - 29 -0.008277890670144 -0.007275587790894 0.007395971855964 - 29 0.008137937870966 0.000570737142748 0.007710688490382 - 29 0.004258348659132 0.006396585321371 0.002401682945450 - 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29 -0.006949744797496 -0.006169975809090 0.006355759808355 - 29 0.006950772162596 0.001555919144284 0.001554053780468 - 29 -0.006197563347128 0.001611415644103 -0.007336086550593 - 29 -0.000700059886793 -0.001750948269943 0.005392271311527 - 29 -0.002850934716131 0.003979662537332 -0.007310506644811 - 29 -0.007733152844925 0.000540930083590 -0.002491040068175 - 29 0.003746603976389 0.004035521168073 -0.002952870007582 - 29 -0.001328255296643 -0.000404709852710 0.000548176298290 - 29 -0.008621027687009 -0.007413286661435 -0.003158472604989 - 29 0.000481816449115 0.006803081146258 0.006475429649662 - 29 0.005724583753225 -0.006036128446014 0.002044095703705 - 29 0.007715911541123 -0.002086782954412 0.003856973108014 - 29 -0.008646377223341 -0.005463098645781 -0.005120050800054 - 29 -0.005239223550813 0.003799072891079 -0.005416636226280 - 29 -0.007277282912370 0.005289634305164 0.008105728630909 - 29 0.003797800279750 -0.000745894365836 -0.002976408202985 - 29 0.005473242301762 0.006786172156882 0.002017122137527 - 29 -0.003073926261612 0.005115920367073 -0.007767620003315 - 29 0.006575770115093 -0.000872921834644 -0.006168609957365 - 29 0.001702633888987 0.001403241861767 0.006035909585580 - 29 -0.001694687828928 0.006595868757196 -0.001284450641583 - 29 -0.006424836147966 0.006186501653760 0.004433376130285 - 29 0.007845436705498 -0.005386413132291 -0.002252268308394 - 29 0.006729556780901 -0.008022685592755 -0.000592847869452 - 29 -0.002208125615141 0.004254942448938 0.004797456257868 - 29 0.001449172462233 0.006213951457808 0.006577686398982 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459034E+06 - 29 0.1661483031E+03 -0.1678467539E+04 0.1899937994E+02 - 29 0.1661549251E+03 -0.1678506057E+04 0.1899977189E+02 - 29 0.1661555885E+03 -0.1678488092E+04 0.1899998840E+02 - 29 0.1661565152E+03 -0.1678484692E+04 0.1900029645E+02 - 29 0.1661610973E+03 -0.1678553365E+04 0.1900070434E+02 - 29 0.1661574286E+03 -0.1678431562E+04 0.1900001836E+02 - 29 0.1661516947E+03 -0.1678534434E+04 0.1899964258E+02 - 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29 0.1661519060E+03 -0.1678394183E+04 0.1899938844E+02 - 29 0.1661561654E+03 -0.1678476024E+04 0.1900030371E+02 - 29 0.1661562376E+03 -0.1678498266E+04 0.1899995499E+02 - 29 0.1661520302E+03 -0.1678499483E+04 0.1899991136E+02 - 29 0.1661580206E+03 -0.1678412103E+04 0.1900005913E+02 - 29 0.1661551952E+03 -0.1678410272E+04 0.1900018123E+02 - 29 0.1661549404E+03 -0.1678500915E+04 0.1900030288E+02 - 29 0.1661469533E+03 -0.1678551143E+04 0.1899963399E+02 - 29 0.1661575298E+03 -0.1678508699E+04 0.1900073685E+02 - 29 0.1661572974E+03 -0.1678423313E+04 0.1899972460E+02 - 29 0.1661518791E+03 -0.1678508949E+04 0.1900000480E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3000000000E+01, Etot,Ep,Ek (eV) = -0.3576776064E+06 -0.3576827459E+06 0.5139461024E+01, SCF = 4 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3000000000E+01 0.55223E+03 0.30000E+03 0.57800E+03 0.10000E+03 0.17340E+04 - TOTAL MOMENTUM - 0.75422E+00 -0.71173E+00 0.31571E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.3429734917E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735554E+03 -0.261319E+00 -0.235159E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.261288E+00 0.735555E+03 -0.243799E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.235133E+00 -0.243793E+00 0.735558E+03 - Pressure Internal(Hartree/bohr^3) - -0.4686134939E-02 0.1664737027E-05 0.1498093054E-05 - 0.1664737027E-05 -0.4686143130E-02 0.1553195439E-05 - 0.1498093054E-05 0.1553195439E-05 -0.4686163206E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999574482560535 0.999768084440443 0.001200069241341 1 1 1 - 29 0.166307530716907 0.167808373655101 0.998908193451183 1 1 1 - 29 0.165554839715457 0.999385152269357 0.250192223080738 1 1 1 - 29 0.000884070915410 0.165860897644748 0.251333917010189 1 1 1 - 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29 -0.079793075253442 -0.124110288023451 0.117236697521034 - 29 0.103897238725335 0.093119353707479 -0.090464219025888 - 29 0.124589134555450 -0.008730346788708 -0.082022477837104 - 29 0.127227621461290 0.065890122371711 0.039211021410601 - 29 0.035860741167879 0.024798108821197 0.100282860372793 - 29 -0.106132888632864 0.039201198430829 -0.021201474371355 - 29 0.071248515201784 0.005031413799707 0.103584523400200 - 29 0.080623801115143 -0.033491864568020 -0.040734951538476 - 29 -0.118831777501950 0.115685821125813 -0.107979435639046 - 29 -0.130483513253016 -0.111386079355308 0.057506681345986 - 29 0.052291417223219 0.041282258094480 -0.039534150818612 - 29 -0.094670672415646 0.015797545490954 -0.070531026746899 - 29 -0.046227518142959 0.027712545667742 0.106666104204894 - 29 0.045488922570897 0.035850870078287 -0.072421992856033 - 29 -0.062779022565516 0.020457239695655 -0.025986772449503 - 29 -0.003525642920606 0.034697673117215 -0.019227113668352 - 29 0.041739492668260 -0.069061478988771 -0.001184954545769 - 29 -0.110054152725263 -0.114370234277615 -0.033740544828237 - 29 -0.062654597308844 0.040758872162132 0.097428298817330 - 29 0.026645975954543 -0.115494357767787 0.071010965274303 - 29 0.079194563250076 -0.044485759087569 0.010335565419123 - 29 -0.097733426658915 -0.048059518910636 -0.132221205959768 - 29 -0.057353038655493 0.028979622959891 -0.058911186815013 - 29 -0.128426785530855 0.030934370809108 0.111817346676002 - 29 0.058378440890805 0.010718659060487 0.037421008658216 - 29 0.102535107012289 0.091173238863473 0.009418409638309 - 29 -0.083851156948736 0.040998936591248 -0.128089338866687 - 29 0.078501676188245 -0.017069538409130 -0.089590788777658 - 29 0.049763536145026 -0.027954858704925 0.042493420769928 - 29 -0.000018438818181 0.078201650208414 0.016954235332394 - 29 -0.113533235379835 0.090289790226772 0.024135385976083 - 29 0.142949336013981 -0.088862513709208 -0.039712382260396 - 29 0.128391569133958 -0.094879900593625 0.013181079354289 - 29 -0.033865189958517 0.048431115317535 0.028357181668280 - 29 0.054450497341658 0.137790833988789 0.122640123530975 - Velocity (bohr/fs) - 29 -0.002821314682109 -0.001536080653921 0.005293022989285 - 29 -0.002400958988955 0.007577965289342 -0.004838740101117 - 29 -0.007379384362575 -0.004095689696646 0.000836592941725 - 29 0.005873848477395 -0.005333123657960 0.005909805487664 - 29 -0.006230257118255 0.002412539725840 -0.008697475797444 - 29 -0.005095753392978 -0.004500309867774 -0.003040070446641 - 29 0.005931555525575 -0.003308497388524 -0.006588367668064 - 29 0.004083862993491 0.002070356453861 -0.007010554941327 - 29 -0.002851518034413 -0.005190546920135 0.001117705058373 - 29 -0.008061832291142 -0.007086153734469 0.007204995081036 - 29 0.007910200365069 0.000556026484909 0.007525425811484 - 29 0.004142892316645 0.006225488624785 0.002345205576364 - 29 0.001429049950895 0.001747079488935 0.007085084575905 - 29 -0.003577471432680 -0.003685836868680 0.005155479970208 - 29 0.007206751681809 0.001278639507355 -0.004095623935365 - 29 -0.006972260198665 -0.008072145192579 -0.000010173615773 - 29 -0.001248553802624 0.007165462444196 -0.003938737698537 - 29 -0.004436481306985 -0.005519554700268 -0.002810593165017 - 29 0.003298603784642 -0.001195030783447 0.006853289221559 - 29 -0.004543235167041 -0.001281224813285 0.003925542266982 - 29 -0.003341437483626 -0.002528287271783 0.003926131844127 - 29 0.007976277136344 0.001723922985187 -0.002389454548087 - 29 -0.008382646967630 -0.002916513411932 0.005915053569166 - 29 -0.002144557902946 0.004038661513303 -0.006261736458568 - 29 0.003573482556531 0.007916087448430 0.003061531632170 - 29 0.006672211868335 -0.005862316538645 -0.008660174139427 - 29 0.006106948251482 -0.007756539952764 -0.005906332243069 - 29 -0.007029644125041 0.003863682622244 0.004738104243190 - 29 0.002357483236592 -0.000445440652098 0.001022553901169 - 29 0.007883261783509 0.004368435048793 -0.003347276730944 - 29 0.006260328292273 -0.004588529588112 -0.006741609398703 - 29 0.001885533829567 -0.007051948519158 0.002939865012937 - 29 -0.006178527435567 -0.008715183212409 0.007417738274054 - 29 0.001297675760596 -0.003392560692246 0.004680560526787 - 29 0.004099682861111 -0.000932719209712 -0.007601301055926 - 29 -0.001280305483040 0.001345950455379 0.004688381934273 - 29 0.003670433417116 0.006935540964416 -0.004294825388045 - 29 -0.005507037582200 -0.008464363206124 0.006292271908277 - 29 0.005074914441164 0.005412480178384 0.000715522385569 - 29 0.005882853055838 -0.001989372290286 0.004801416583313 - 29 0.006834205442829 0.005547261940078 0.007177867013038 - 29 0.003723866175652 0.000248111504392 0.007973631613996 - 29 -0.005287983110062 0.001898853182032 0.003162268573408 - 29 0.002692508055103 0.003233833562545 0.007872837615666 - 29 0.005219750539308 -0.005504999457527 0.004201364439597 - 29 -0.004728212674021 0.005542323748843 -0.004303021889269 - 29 -0.006755044379725 -0.005998175374884 0.006192407747825 - 29 0.006774670917851 0.001509391601824 0.001526722892986 - 29 -0.006029126947717 0.001569825820782 -0.007146665771694 - 29 -0.000672985758305 -0.001716138316045 0.005240141715629 - 29 -0.002794834465051 0.003877467283543 -0.007121350779402 - 29 -0.007536145309489 0.000523462968942 -0.002426340444493 - 29 0.003659540162036 0.003932384323246 -0.002878783956271 - 29 -0.001307133130525 -0.000378683613578 0.000535420653960 - 29 -0.008392436643716 -0.007211721544483 -0.003076036253813 - 29 0.000485321279735 0.006633451985455 0.006300180398917 - 29 0.005583828250678 -0.005867111302722 0.001979078935973 - 29 0.007515234365610 -0.002027138128022 0.003763584551340 - 29 -0.008419916232739 -0.005323350980375 -0.004968290216021 - 29 -0.005102277399903 0.003702712790868 -0.005275106716726 - 29 -0.007075559341930 0.005157591521963 0.007888477523115 - 29 0.003694387319969 -0.000730713249268 -0.002915143628315 - 29 0.005320099739164 0.006604851474217 0.001967541240903 - 29 -0.002981573990249 0.004985612389869 -0.007554414964869 - 29 0.006402641169068 -0.000847965594230 -0.006002096194757 - 29 0.001650520942138 0.001376683123053 0.005883897536780 - 29 -0.001654869402650 0.006422447072695 -0.001258223210817 - 29 -0.006246777267193 0.006019602896943 0.004323145561099 - 29 0.007627035789161 -0.005238329139745 -0.002189659434524 - 29 0.006540580451296 -0.007811624916352 -0.000582165138066 - 29 -0.002148252709318 0.004143492359172 0.004677854533228 - 29 0.001402289845453 0.006035054782759 0.006393815487360 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459007E+06 - 29 0.1661471780E+03 -0.1678494761E+04 0.1899988230E+02 - 29 0.1661550987E+03 -0.1678431872E+04 0.1899987379E+02 - 29 0.1661558475E+03 -0.1678426592E+04 0.1899993998E+02 - 29 0.1661581301E+03 -0.1678458512E+04 0.1900045193E+02 - 29 0.1661626882E+03 -0.1678440415E+04 0.1900021324E+02 - 29 0.1661601746E+03 -0.1678402995E+04 0.1900015734E+02 - 29 0.1661502923E+03 -0.1678503538E+04 0.1900010925E+02 - 29 0.1661495756E+03 -0.1678526437E+04 0.1899976712E+02 - 29 0.1661540793E+03 -0.1678425341E+04 0.1899971579E+02 - 29 0.1661478351E+03 -0.1678574987E+04 0.1899953296E+02 - 29 0.1661624790E+03 -0.1678413480E+04 0.1900042752E+02 - 29 0.1661511464E+03 -0.1678483901E+04 0.1899999931E+02 - 29 0.1661565343E+03 -0.1678429792E+04 0.1900023397E+02 - 29 0.1661569626E+03 -0.1678381458E+04 0.1900002797E+02 - 29 0.1661562890E+03 -0.1678399675E+04 0.1899969947E+02 - 29 0.1661646009E+03 -0.1678438212E+04 0.1900051694E+02 - 29 0.1661576742E+03 -0.1678424648E+04 0.1900006400E+02 - 29 0.1661453860E+03 -0.1678532300E+04 0.1900019911E+02 - 29 0.1661502071E+03 -0.1678444784E+04 0.1899943229E+02 - 29 0.1661620654E+03 -0.1678415978E+04 0.1900008669E+02 - 29 0.1661571229E+03 -0.1678410884E+04 0.1899999207E+02 - 29 0.1661541175E+03 -0.1678454873E+04 0.1899947100E+02 - 29 0.1661447671E+03 -0.1678596152E+04 0.1899984446E+02 - 29 0.1661533802E+03 -0.1678408820E+04 0.1900013162E+02 - 29 0.1661466669E+03 -0.1678521758E+04 0.1899926743E+02 - 29 0.1661587551E+03 -0.1678470364E+04 0.1900029458E+02 - 29 0.1661623968E+03 -0.1678449881E+04 0.1900051442E+02 - 29 0.1661495812E+03 -0.1678511164E+04 0.1899968768E+02 - 29 0.1661561963E+03 -0.1678374042E+04 0.1900036330E+02 - 29 0.1661457729E+03 -0.1678503274E+04 0.1899970510E+02 - 29 0.1661608658E+03 -0.1678414706E+04 0.1900006731E+02 - 29 0.1661468158E+03 -0.1678484497E+04 0.1899976242E+02 - 29 0.1661527664E+03 -0.1678468431E+04 0.1900013534E+02 - 29 0.1661518071E+03 -0.1678403463E+04 0.1900014783E+02 - 29 0.1661550767E+03 -0.1678408472E+04 0.1899981283E+02 - 29 0.1661596705E+03 -0.1678418543E+04 0.1899984250E+02 - 29 0.1661593182E+03 -0.1678470566E+04 0.1899990989E+02 - 29 0.1661692984E+03 -0.1678433956E+04 0.1900045192E+02 - 29 0.1661577917E+03 -0.1678424392E+04 0.1900006347E+02 - 29 0.1661521854E+03 -0.1678453878E+04 0.1900017670E+02 - 29 0.1661518191E+03 -0.1678519624E+04 0.1900031735E+02 - 29 0.1661613525E+03 -0.1678418439E+04 0.1900007257E+02 - 29 0.1661546704E+03 -0.1678434297E+04 0.1899972172E+02 - 29 0.1661612275E+03 -0.1678431827E+04 0.1900038992E+02 - 29 0.1661562760E+03 -0.1678429589E+04 0.1899977987E+02 - 29 0.1661566273E+03 -0.1678454442E+04 0.1900028558E+02 - 29 0.1661504235E+03 -0.1678479309E+04 0.1900003210E+02 - 29 0.1661523556E+03 -0.1678475807E+04 0.1899979800E+02 - 29 0.1661665469E+03 -0.1678395906E+04 0.1900031337E+02 - 29 0.1661541696E+03 -0.1678442847E+04 0.1899986098E+02 - 29 0.1661583714E+03 -0.1678434773E+04 0.1899969319E+02 - 29 0.1661616406E+03 -0.1678413316E+04 0.1900037102E+02 - 29 0.1661527535E+03 -0.1678409466E+04 0.1899994571E+02 - 29 0.1661446820E+03 -0.1678436903E+04 0.1899952544E+02 - 29 0.1661484445E+03 -0.1678484417E+04 0.1900013188E+02 - 29 0.1661583664E+03 -0.1678432711E+04 0.1900030011E+02 - 29 0.1661607964E+03 -0.1678408312E+04 0.1900030519E+02 - 29 0.1661505783E+03 -0.1678420249E+04 0.1899979831E+02 - 29 0.1661483977E+03 -0.1678548518E+04 0.1899998348E+02 - 29 0.1661472556E+03 -0.1678444620E+04 0.1900000326E+02 - 29 0.1661562539E+03 -0.1678467320E+04 0.1899999906E+02 - 29 0.1661527942E+03 -0.1678408856E+04 0.1899964255E+02 - 29 0.1661566283E+03 -0.1678416597E+04 0.1900023150E+02 - 29 0.1661577504E+03 -0.1678455332E+04 0.1899980493E+02 - 29 0.1661504059E+03 -0.1678439674E+04 0.1899975300E+02 - 29 0.1661609082E+03 -0.1678394289E+04 0.1899994559E+02 - 29 0.1661562017E+03 -0.1678378614E+04 0.1900038767E+02 - 29 0.1661551817E+03 -0.1678471311E+04 0.1899998378E+02 - 29 0.1661436035E+03 -0.1678525463E+04 0.1899955306E+02 - 29 0.1661579951E+03 -0.1678409955E+04 0.1900034563E+02 - 29 0.1661600302E+03 -0.1678405627E+04 0.1899967755E+02 - 29 0.1661517083E+03 -0.1678496543E+04 0.1900004183E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4000000000E+01, Etot,Ep,Ek (eV) = -0.3576779499E+06 -0.3576827045E+06 0.4754635430E+01, SCF = 4 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4000000000E+01 0.51088E+03 0.30000E+03 0.56122E+03 0.10000E+03 0.22449E+04 - TOTAL MOMENTUM - 0.72909E+00 -0.68750E+00 0.30514E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.4296952960E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733959E+03 -0.167474E+00 -0.326908E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.167500E+00 0.733704E+03 -0.328817E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.326913E+00 -0.328822E+00 0.733859E+03 - Pressure Internal(Hartree/bohr^3) - -0.4675976208E-02 0.1067042827E-05 0.2082709877E-05 - 0.1067042827E-05 -0.4674351166E-02 0.2094873651E-05 - 0.2082709877E-05 0.2094873651E-05 -0.4675340294E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999439788307770 0.999694780018205 0.001578731212924 1 1 1 - 29 0.166192421565220 0.168170352926042 0.998561202064525 1 1 1 - 29 0.165202328167191 0.999189151919349 0.250251670050013 1 1 1 - 29 0.001164800120491 0.165606485662002 0.251757619749426 1 1 1 - 29 0.998766645237659 0.000479877460532 0.497412161996702 1 1 1 - 29 0.165654320409120 0.165774489131515 0.499093951132427 1 1 1 - 29 0.167843514310478 0.999344627180269 0.748039802503801 1 1 1 - 29 0.000810953831518 0.167079631625267 0.747914791361386 1 1 1 - 29 0.999433738790846 0.332306709859632 0.000328667152456 1 1 1 - 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29 0.000489698246539 0.006393972530527 0.006053074755716 - 29 0.005384593819420 -0.005628783415426 0.001888383843638 - 29 0.007233610299417 -0.001943337088855 0.003632365952170 - 29 -0.008100682569841 -0.005125961300739 -0.004755459578218 - 29 -0.004909666327935 0.003567383164875 -0.005076245948681 - 29 -0.006791938988596 0.004971790003150 0.007582939334828 - 29 0.003549767713379 -0.000709331508889 -0.002828279697577 - 29 0.005105210499570 0.006349655550074 0.001897282680569 - 29 -0.002852505659668 0.004802642001568 -0.007254878464375 - 29 0.006158591671019 -0.000813895857296 -0.005768263926935 - 29 0.001578386721014 0.001338997870912 0.005669477882842 - 29 -0.001598254736757 0.006177467365222 -0.001220986827369 - 29 -0.005996409811286 0.005784564928550 0.004168152665325 - 29 0.007320538962343 -0.005031028689739 -0.002102536114265 - 29 0.006275803589171 -0.007514340363517 -0.000566510256784 - 29 -0.002063741378012 0.003986329467702 0.004509102953276 - 29 0.001336654893780 0.005784096381095 0.006135843266249 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459151E+06 - 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------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5000000000E+01, Etot,Ep,Ek (eV) = -0.3576783375E+06 -0.3576826444E+06 0.4306869450E+01, SCF = 3 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5000000000E+01 0.46277E+03 0.30000E+03 0.54153E+03 0.10000E+03 0.27077E+04 - TOTAL MOMENTUM - 0.69851E+00 -0.65805E+00 0.29230E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.4966317799E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732055E+03 -0.111336E+00 -0.372761E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.111363E+00 0.731658E+03 -0.380083E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.372779E+00 -0.380085E+00 0.731921E+03 - Pressure Internal(Hartree/bohr^3) - -0.4663848025E-02 0.7093960018E-06 0.2374879822E-05 - 0.7093960018E-06 -0.4661316431E-02 0.2421473898E-05 - 0.2374879822E-05 0.2421473898E-05 -0.4662992304E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999311295587525 0.999624909181598 0.001939001307395 1 1 1 - 29 0.166081281520633 0.168516143315987 0.998228878321032 1 1 1 - 29 0.164865491039693 0.999000906809246 0.250307154022429 1 1 1 - 29 0.001433397126557 0.165364294965099 0.252163057844243 1 1 1 - 29 0.998480311896306 0.000589244230090 0.496816113554861 1 1 1 - 29 0.165422432146691 0.165568399001683 0.498886639092011 1 1 1 - 29 0.168114329786154 0.999192832803367 0.747588232321670 1 1 1 - 29 0.000997015548574 0.167172694467430 0.747433864496290 1 1 1 - 29 0.999303815687526 0.332067652348496 0.000407831933264 1 1 1 - 29 0.164699205297428 0.498270786825572 0.002637130599252 1 1 1 - 29 0.168597676159268 0.333469093476917 0.252753276438597 1 1 1 - 29 0.001011219289798 0.501519478501230 0.250857943912032 1 1 1 - 29 0.000348997544099 0.333760012056382 0.502594892197724 1 1 1 - 29 0.165793405795896 0.499100168303822 0.501885706290086 1 1 1 - 29 0.168424408923644 0.333645529493262 0.748501088428243 1 1 1 - 29 0.998298608084591 0.498030083229720 0.749995230281149 1 1 1 - 29 0.999695531043910 0.668414958642433 0.998557962357097 1 1 1 - 29 0.165583462147599 0.831986206643822 0.998970788181321 1 1 1 - 29 0.167471331949835 0.666374684756727 0.252507861779801 1 1 1 - 29 0.998891089212400 0.833021293845783 0.251436169913089 1 1 1 - 29 0.999184305712064 0.666049691723088 0.501436273335896 1 1 1 - 29 0.168612881531293 0.833754697915412 0.499124701259031 1 1 1 - 29 0.164620615754792 0.665955474140477 0.752164720222229 1 1 1 - 29 0.999476628024205 0.834318061801979 0.747708920756651 1 1 1 - 29 0.334205718512990 0.001931966500157 0.001119872330916 1 1 1 - 29 0.501628635526562 0.165235910283684 0.996830163258403 1 1 1 - 29 0.501490628734118 0.998106036876840 0.247837987441038 1 1 1 - 29 0.331617357783102 0.167610222208029 0.251733826586628 1 1 1 - 29 0.333908054386075 0.999890346333213 0.500375199774922 1 1 1 - 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29 -0.145279264733184 0.077105886067478 -0.233188377331407 - 29 0.149299783821038 -0.024956567347094 -0.162809444953706 - 29 0.080494864196390 -0.042116232134285 0.087502646959483 - 29 -0.008921682540773 0.153716634201518 0.025134979717585 - 29 -0.209093805676961 0.169675944965717 0.049952189620296 - 29 0.249934474985303 -0.155058406980967 -0.062821885608667 - 29 0.226452247291496 -0.178195718563787 0.017614380889894 - 29 -0.065577647487917 0.092626336955361 0.061725495468425 - 29 0.091780616811863 0.244387726747346 0.216188735091431 - Velocity (bohr/fs) - 29 -0.002568905247397 -0.001396355688902 0.004793920441706 - 29 -0.002239245806976 0.006918538938748 -0.004440408985445 - 29 -0.006740940441847 -0.003779774794234 0.000729172903893 - 29 0.005379506128109 -0.004835378711376 0.005413722103938 - 29 -0.005748584355442 0.002181730933470 -0.007955626388839 - 29 -0.004634316975592 -0.004131161082904 -0.002760447188307 - 29 0.005420515425480 -0.003045157583979 -0.006027669455915 - 29 0.003720528960705 0.001849361855746 -0.006422153091566 - 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29 -0.004675477985286 0.003403326364493 -0.004834770941082 - 29 -0.006446197531679 0.004745978313942 0.007211186454906 - 29 0.003374618438063 -0.000683354020982 -0.002723038904242 - 29 0.004843690333902 0.006038775403942 0.001811677190084 - 29 -0.002695474315695 0.004580747255782 -0.006890317612941 - 29 0.005861543924671 -0.000773097167584 -0.005484020825906 - 29 0.001491264424611 0.001293359022323 0.005408713773303 - 29 -0.001528962029372 0.005878701872847 -0.001175941801877 - 29 -0.005691182151720 0.005498157133832 0.003980009165680 - 29 0.006948458691325 -0.004779559235282 -0.001997612163123 - 29 0.005953988377354 -0.007152802885751 -0.000547260549944 - 29 -0.001960451734515 0.003795060503035 0.004303765961002 - 29 0.001256911533439 0.005478552610312 0.005822397272998 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459302E+06 - 29 0.1661292187E+03 -0.1677746183E+04 0.1899666979E+02 - 29 0.1661586606E+03 -0.1678681929E+04 0.1900057278E+02 - 29 0.1661588775E+03 -0.1678378774E+04 0.1900019208E+02 - 29 0.1661748940E+03 -0.1678936175E+04 0.1900322296E+02 - 29 0.1661924948E+03 -0.1679417098E+04 0.1900517709E+02 - 29 0.1661558716E+03 -0.1677975386E+04 0.1899811497E+02 - 29 0.1661590870E+03 -0.1678831633E+04 0.1900248011E+02 - 29 0.1661485842E+03 -0.1678429307E+04 0.1899939495E+02 - 29 0.1661318844E+03 -0.1677578691E+04 0.1899430657E+02 - 29 0.1661829038E+03 -0.1680527568E+04 0.1900756490E+02 - 29 0.1661858283E+03 -0.1679305946E+04 0.1900441930E+02 - 29 0.1661454863E+03 -0.1678190152E+04 0.1899852051E+02 - 29 0.1661521592E+03 -0.1678025337E+04 0.1899880016E+02 - 29 0.1661509834E+03 -0.1677932992E+04 0.1899827099E+02 - 29 0.1661517275E+03 -0.1678290960E+04 0.1899849821E+02 - 29 0.1661933796E+03 -0.1679255081E+04 0.1900492847E+02 - 29 0.1661600401E+03 -0.1678297822E+04 0.1899963998E+02 - 29 0.1661328387E+03 -0.1678153304E+04 0.1899869015E+02 - 29 0.1661434072E+03 -0.1678170405E+04 0.1899830426E+02 - 29 0.1661557785E+03 -0.1677672725E+04 0.1899724547E+02 - 29 0.1661454797E+03 -0.1677570471E+04 0.1899671683E+02 - 29 0.1661588836E+03 -0.1678464078E+04 0.1899978835E+02 - 29 0.1661538324E+03 -0.1679358027E+04 0.1900275328E+02 - 29 0.1661476557E+03 -0.1678124935E+04 0.1899897661E+02 - 29 0.1661418911E+03 -0.1678730602E+04 0.1899887185E+02 - 29 0.1661933089E+03 -0.1680069288E+04 0.1900680546E+02 - 29 0.1661933975E+03 -0.1679593478E+04 0.1900583958E+02 - 29 0.1661453422E+03 -0.1678690526E+04 0.1899862446E+02 - 29 0.1661274319E+03 -0.1676923938E+04 0.1899341687E+02 - 29 0.1661470462E+03 -0.1678871835E+04 0.1900084201E+02 - 29 0.1661788611E+03 -0.1679029252E+04 0.1900268986E+02 - 29 0.1661324903E+03 -0.1678200251E+04 0.1899733402E+02 - 29 0.1661934372E+03 -0.1680473756E+04 0.1900908271E+02 - 29 0.1661302117E+03 -0.1677528067E+04 0.1899549920E+02 - 29 0.1661484054E+03 -0.1678376149E+04 0.1899846258E+02 - 29 0.1661338647E+03 -0.1677355509E+04 0.1899369821E+02 - 29 0.1661643188E+03 -0.1678515786E+04 0.1899941417E+02 - 29 0.1662113356E+03 -0.1679817937E+04 0.1900698749E+02 - 29 0.1661416759E+03 -0.1677920030E+04 0.1899609809E+02 - 29 0.1661349770E+03 -0.1678052468E+04 0.1899642961E+02 - 29 0.1661758395E+03 -0.1679635387E+04 0.1900566558E+02 - 29 0.1661616184E+03 -0.1678428974E+04 0.1899920295E+02 - 29 0.1661384505E+03 -0.1677703549E+04 0.1899567544E+02 - 29 0.1661696175E+03 -0.1678499754E+04 0.1900097134E+02 - 29 0.1661590156E+03 -0.1678449476E+04 0.1899973650E+02 - 29 0.1661574684E+03 -0.1678343459E+04 0.1899950076E+02 - 29 0.1661665494E+03 -0.1679399473E+04 0.1900382923E+02 - 29 0.1661371119E+03 -0.1677937303E+04 0.1899657815E+02 - 29 0.1661759888E+03 -0.1678643644E+04 0.1900079273E+02 - 29 0.1661352745E+03 -0.1677523450E+04 0.1899502592E+02 - 29 0.1661660345E+03 -0.1678440910E+04 0.1899996064E+02 - 29 0.1661569256E+03 -0.1678102401E+04 0.1899829730E+02 - 29 0.1661313827E+03 -0.1677608730E+04 0.1899535828E+02 - 29 0.1661044920E+03 -0.1676969663E+04 0.1899177961E+02 - 29 0.1661769663E+03 -0.1679731709E+04 0.1900675913E+02 - 29 0.1661623954E+03 -0.1678593410E+04 0.1900065448E+02 - 29 0.1661614540E+03 -0.1678237921E+04 0.1899931442E+02 - 29 0.1661512915E+03 -0.1678475411E+04 0.1900023193E+02 - 29 0.1661733785E+03 -0.1679595226E+04 0.1900537683E+02 - 29 0.1661397066E+03 -0.1678306946E+04 0.1899933347E+02 - 29 0.1661885996E+03 -0.1679835863E+04 0.1900645412E+02 - 29 0.1661298489E+03 -0.1677350418E+04 0.1899443890E+02 - 29 0.1661627962E+03 -0.1678454910E+04 0.1900115557E+02 - 29 0.1661663947E+03 -0.1678798216E+04 0.1900088354E+02 - 29 0.1661540512E+03 -0.1678566448E+04 0.1900074431E+02 - 29 0.1661533040E+03 -0.1677697017E+04 0.1899708260E+02 - 29 0.1661507468E+03 -0.1677813615E+04 0.1899893512E+02 - 29 0.1661655387E+03 -0.1678870939E+04 0.1900171450E+02 - 29 0.1661451620E+03 -0.1678877734E+04 0.1900060277E+02 - 29 0.1661785941E+03 -0.1679076320E+04 0.1900413227E+02 - 29 0.1661523472E+03 -0.1677806679E+04 0.1899699158E+02 - 29 0.1661495854E+03 -0.1678550322E+04 0.1899945196E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6000000000E+01, Etot,Ep,Ek (eV) = -0.3576787407E+06 -0.3576825765E+06 0.3835789266E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6000000000E+01 0.41215E+03 0.30000E+03 0.51997E+03 0.10000E+03 0.31198E+04 - TOTAL MOMENTUM - 0.66469E+00 -0.62559E+00 0.27811E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5427527647E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735039E+03 -0.220142E+00 -0.293517E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.220158E+00 0.734915E+03 -0.320208E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.293520E+00 -0.320190E+00 0.735022E+03 - Pressure Internal(Hartree/bohr^3) - -0.4682855892E-02 0.1402551203E-05 0.1869975219E-05 - 0.1402551203E-05 -0.4682067243E-02 0.2039952937E-05 - 0.1869975219E-05 0.2039952937E-05 -0.4682744675E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999189943315121 0.999558974122996 0.002278097422752 1 1 1 - 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29 -0.000818988585207 0.331839485872133 0.000485098016212 1 1 1 - 29 0.164349234356835 0.497963211908717 0.003106610607705 1 1 1 - 29 0.168937618879441 0.333493363370567 0.253247747595087 1 1 1 - 29 0.001190106508720 0.501788917811992 0.251012505878321 1 1 1 - 29 0.000410020551072 0.333834964588751 0.503050864706107 1 1 1 - 29 0.165638529498213 0.498941941137139 0.502226092722175 1 1 1 - 29 0.168740013693061 0.333700546267409 0.748233696839170 1 1 1 - 29 -0.002003729816080 0.497680535602232 0.749998171918170 1 1 1 - 29 -0.000359435876107 0.668726271193132 -0.001697018520542 1 1 1 - 29 0.165392458799725 0.831747911480067 -0.001210914510751 1 1 1 - 29 0.167615091339205 0.666323975919779 0.252956438961246 1 1 1 - 29 -0.001304822914279 0.832963622332961 0.251693713038426 1 1 1 - 29 -0.000959448462658 0.665939376527191 0.501694595316442 1 1 1 - 29 0.168959241296399 0.833827386402146 0.498971672561434 1 1 1 - 29 0.164258057178983 0.665826930647210 0.752550821532472 1 1 1 - 29 -0.000615857490638 0.834496499042221 0.747298525687737 1 1 1 - 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29 -0.250588954553524 0.202229280162424 0.059676180894074 - 29 0.297606087025330 -0.182822409957180 -0.074051302469691 - 29 0.268078771912494 -0.215891161796273 0.018389949896001 - 29 -0.079224793725782 0.112203094767832 0.075386161679678 - 29 0.108251552518976 0.290619368199959 0.257059229628966 - Velocity (bohr/fs) - 29 -0.002414897213694 -0.001311476592764 0.004489243892388 - 29 -0.002142455888707 0.006515299346272 -0.004198230532915 - 29 -0.006351683817171 -0.003588770291205 0.000662831144989 - 29 0.005077853590630 -0.004530958366306 0.005110414253514 - 29 -0.005456800837386 0.002040208597402 -0.007503256864662 - 29 -0.004353105959791 -0.003907368897175 -0.002589128376017 - 29 0.005108855106195 -0.002885233938762 -0.005685777615227 - 29 0.003499233736816 0.001713854651413 -0.006063652481233 - 29 -0.002444935773232 -0.004569261005317 0.001045521903530 - 29 -0.006984006675455 -0.006137847416658 0.006246850226911 - 29 0.006762463388186 0.000485273816760 0.006595213238200 - 29 0.003564151944790 0.005372111380725 0.002063446613917 - 29 0.001212143497830 0.001490599275529 0.006044669508834 - 29 -0.003088299796999 -0.003146509617812 0.004546586485770 - 29 0.006313518810113 0.001095028775171 -0.003559520671097 - 29 -0.006030547189616 -0.006969495868720 0.000053424390262 - 29 -0.001101595800088 0.006212768181574 -0.003386124887412 - 29 -0.003802483824803 -0.004747115355541 -0.002412190071304 - 29 0.002872084374824 -0.001004996135967 0.005976273259563 - 29 -0.003901244309797 -0.001162554354422 0.003433550502698 - 29 -0.002860615095038 -0.002205023410079 0.003447183199482 - 29 0.006911420924978 0.001437875179061 -0.002025393482139 - 29 -0.007227395530209 -0.002577104719267 0.005139997775585 - 29 -0.001841659416040 0.003579512138752 -0.005469734776983 - 29 0.003060752671383 0.006830880500334 0.002697129598759 - 29 0.005731711123337 -0.005060485461653 -0.007513775535643 - 29 0.005247595962737 -0.006606963982679 -0.005099433319058 - 29 -0.006038938486330 0.003266442681246 0.004149021687770 - 29 0.002096120179776 -0.000295148753424 0.000836366124582 - 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29 -0.005783400661672 -0.005140818585841 0.005376682304558 - 29 0.005891692022921 0.001280106193387 0.001388327722248 - 29 -0.005183455185732 0.001359822272233 -0.006195233639478 - 29 -0.000533367699539 -0.001542324910456 0.004477157416812 - 29 -0.002508564417081 0.003365414567701 -0.006171118134516 - 29 -0.006546385513446 0.000432511248791 -0.002100481250300 - 29 0.003217680576208 0.003416054551268 -0.002508406073852 - 29 -0.001195506006724 -0.000251641394684 0.000473013751490 - 29 -0.007239901174800 -0.006200589026422 -0.002663005710368 - 29 0.000503719094599 0.005779084140019 0.005415897008531 - 29 0.004872285217908 -0.005013848412147 0.001654775604447 - 29 0.006513157673971 -0.001727110681085 0.003298496521525 - 29 -0.007280874621199 -0.004618706598617 -0.004207535452990 - 29 -0.004415256627395 0.003221241205001 -0.004566631989152 - 29 -0.006061732324889 0.004496161372825 0.006798111687121 - 29 0.003180206653471 -0.000655202300487 -0.002607372269593 - 29 0.004552282328818 0.005693321167854 0.001716772564329 - 29 -0.002520533579903 0.004335228049118 -0.006485142830128 - 29 0.005531315921313 -0.000728293126026 -0.005168691008596 - 29 0.001394236381333 0.001243720863202 0.005119243531103 - 29 -0.001452257186880 0.005546414947185 -0.001126614464290 - 29 -0.005351038490316 0.005179655197348 0.003771791938078 - 29 0.006535088606916 -0.004500643434041 -0.001881647647707 - 29 0.005596230844798 -0.006751011920000 -0.000525780547932 - 29 -0.001845178010851 0.003582478894467 0.004076012211701 - 29 0.001167999782722 0.005138168473399 0.005473995987548 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459241E+06 - 29 0.1661504536E+03 -0.1678979947E+04 0.1900436329E+02 - 29 0.1661574027E+03 -0.1678368231E+04 0.1899922839E+02 - 29 0.1661589514E+03 -0.1678443740E+04 0.1900066204E+02 - 29 0.1661566285E+03 -0.1678107681E+04 0.1899842186E+02 - 29 0.1661615204E+03 -0.1677816636E+04 0.1899592278E+02 - 29 0.1661732956E+03 -0.1678654942E+04 0.1900268874E+02 - 29 0.1661424615E+03 -0.1678263493E+04 0.1899891954E+02 - 29 0.1661469003E+03 -0.1678616094E+04 0.1900046996E+02 - 29 0.1661698542E+03 -0.1679096148E+04 0.1900446867E+02 - 29 0.1661250741E+03 -0.1677490129E+04 0.1898960353E+02 - 29 0.1661618274E+03 -0.1677768941E+04 0.1899549033E+02 - 29 0.1661538303E+03 -0.1678698947E+04 0.1900183556E+02 - 29 0.1661653038E+03 -0.1678666524E+04 0.1900295395E+02 - 29 0.1661660701E+03 -0.1678671006E+04 0.1900284431E+02 - 29 0.1661617808E+03 -0.1678506340E+04 0.1900010439E+02 - 29 0.1661651922E+03 -0.1677872890E+04 0.1899681766E+02 - 29 0.1661652146E+03 -0.1678516550E+04 0.1900146346E+02 - 29 0.1661425896E+03 -0.1678763798E+04 0.1900281719E+02 - 29 0.1661520921E+03 -0.1678691844E+04 0.1900144857E+02 - 29 0.1661789952E+03 -0.1678914673E+04 0.1900510814E+02 - 29 0.1661702037E+03 -0.1678926379E+04 0.1900500970E+02 - 29 0.1661570780E+03 -0.1678535274E+04 0.1900023051E+02 - 29 0.1661289214E+03 -0.1678113968E+04 0.1899546118E+02 - 29 0.1661600360E+03 -0.1678713697E+04 0.1900340293E+02 - 29 0.1661432651E+03 -0.1678550209E+04 0.1899824148E+02 - 29 0.1661477152E+03 -0.1677467046E+04 0.1899164065E+02 - 29 0.1661576138E+03 -0.1677576522E+04 0.1899380787E+02 - 29 0.1661493991E+03 -0.1678513974E+04 0.1899818641E+02 - 29 0.1661785783E+03 -0.1679295333E+04 0.1900834122E+02 - 29 0.1661351189E+03 -0.1678314890E+04 0.1899725090E+02 - 29 0.1661593540E+03 -0.1677976238E+04 0.1899620201E+02 - 29 0.1661482821E+03 -0.1678793287E+04 0.1900137986E+02 - 29 0.1661328575E+03 -0.1677277737E+04 0.1898994832E+02 - 29 0.1661617865E+03 -0.1678975352E+04 0.1900456231E+02 - 29 0.1661594792E+03 -0.1678476816E+04 0.1899955626E+02 - 29 0.1661804679E+03 -0.1679141515E+04 0.1900530982E+02 - 29 0.1661642047E+03 -0.1678367199E+04 0.1899828254E+02 - 29 0.1661696011E+03 -0.1677484289E+04 0.1899310479E+02 - 29 0.1661707520E+03 -0.1678726363E+04 0.1900178096E+02 - 29 0.1661601887E+03 -0.1678762732E+04 0.1900189736E+02 - 29 0.1661385768E+03 -0.1677847524E+04 0.1899503532E+02 - 29 0.1661720728E+03 -0.1678462491E+04 0.1900032595E+02 - 29 0.1661652762E+03 -0.1678868829E+04 0.1900288251E+02 - 29 0.1661673177E+03 -0.1678309194E+04 0.1900014100E+02 - 29 0.1661605375E+03 -0.1678496627E+04 0.1900016634E+02 - 29 0.1661629616E+03 -0.1678525180E+04 0.1900091535E+02 - 29 0.1661397935E+03 -0.1677883399E+04 0.1899497927E+02 - 29 0.1661585752E+03 -0.1678856949E+04 0.1900267992E+02 - 29 0.1661779502E+03 -0.1678170891E+04 0.1899877793E+02 - 29 0.1661695488E+03 -0.1679099772E+04 0.1900510370E+02 - 29 0.1661624774E+03 -0.1678458595E+04 0.1899977652E+02 - 29 0.1661739773E+03 -0.1678582279E+04 0.1900179555E+02 - 29 0.1661640010E+03 -0.1678954604E+04 0.1900402415E+02 - 29 0.1661600395E+03 -0.1679584097E+04 0.1900839876E+02 - 29 0.1661311759E+03 -0.1677733820E+04 0.1899460336E+02 - 29 0.1661621679E+03 -0.1678327236E+04 0.1899956629E+02 - 29 0.1661695528E+03 -0.1678435366E+04 0.1900077404E+02 - 29 0.1661503634E+03 -0.1678516939E+04 0.1900086923E+02 - 29 0.1661313632E+03 -0.1677851037E+04 0.1899429493E+02 - 29 0.1661451950E+03 -0.1678612014E+04 0.1900151623E+02 - 29 0.1661456612E+03 -0.1677618254E+04 0.1899309835E+02 - 29 0.1661683849E+03 -0.1679216608E+04 0.1900623571E+02 - 29 0.1661584845E+03 -0.1678338422E+04 0.1900036335E+02 - 29 0.1661606067E+03 -0.1678307632E+04 0.1899828003E+02 - 29 0.1661477013E+03 -0.1678441430E+04 0.1899993550E+02 - 29 0.1661763957E+03 -0.1678852667E+04 0.1900434805E+02 - 29 0.1661658175E+03 -0.1678719309E+04 0.1900460842E+02 - 29 0.1661534414E+03 -0.1678231072E+04 0.1899803370E+02 - 29 0.1661345139E+03 -0.1678420972E+04 0.1899799050E+02 - 29 0.1661565444E+03 -0.1678003500E+04 0.1899802480E+02 - 29 0.1661742509E+03 -0.1678851349E+04 0.1900351569E+02 - 29 0.1661525728E+03 -0.1678492774E+04 0.1899967056E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7000000000E+01, Etot,Ep,Ek (eV) = -0.3576791334E+06 -0.3576825053E+06 0.3371853243E+01, SCF = 3 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7000000000E+01 0.36230E+03 0.30000E+03 0.49745E+03 0.10000E+03 0.34821E+04 - TOTAL MOMENTUM - 0.62953E+00 -0.59186E+00 0.26338E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5683739276E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731816E+03 -0.141984E+00 -0.362319E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.141949E+00 0.731469E+03 -0.380188E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.362318E+00 -0.380171E+00 0.731754E+03 - Pressure Internal(Hartree/bohr^3) - -0.4662319150E-02 0.9044520222E-06 0.2308292076E-05 - 0.9044520222E-06 -0.4660111476E-02 0.2422083576E-05 - 0.2308292076E-05 0.2422083576E-05 -0.4661928119E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999076306586167 0.999497291917770 0.002594260835508 1 1 1 - 29 0.165872803260405 0.169150134559278 0.997616095718026 1 1 1 - 29 0.164247420908727 0.998651690477366 0.250403902257476 1 1 1 - 29 0.001927513289157 0.164923396124496 0.252908984711326 1 1 1 - 29 0.997949321106257 0.000787773003135 0.495720922322150 1 1 1 - 29 0.164998839781560 0.165188180452473 0.498508724441223 1 1 1 - 29 0.168611462646583 0.998912076240268 0.746758324202081 1 1 1 - 29 0.001337519250624 0.167339466365930 0.746548800962489 1 1 1 - 29 0.999065903691737 0.331623026351789 0.000560438520378 1 1 1 - 29 0.164019605045776 0.497673524703296 0.003548934063265 1 1 1 - 29 0.169255718459908 0.333516314538310 0.253715927704124 1 1 1 - 29 0.001358040057756 0.502042228323203 0.251159128941612 1 1 1 - 29 0.000466948895586 0.333905059403819 0.503477184936747 1 1 1 - 29 0.165492889284852 0.498793987507115 0.502549335664343 1 1 1 - 29 0.169038765291207 0.333752084636428 0.747981533266804 1 1 1 - 29 0.997711787140953 0.497351894996751 0.750003028218083 1 1 1 - 29 0.999588336876185 0.669019511160187 0.998063716410776 1 1 1 - 29 0.165213449762971 0.831524273982505 0.998618699819509 1 1 1 - 29 0.167750808954168 0.666276890516450 0.253380171257702 1 1 1 - 29 0.998511466635003 0.832908167918427 0.251937338202468 1 1 1 - 29 0.998905944761278 0.665835125137741 0.501939431482514 1 1 1 - 29 0.169285418603230 0.833894614782468 0.498829070545003 1 1 1 - 29 0.163917331801988 0.665704701038856 0.752914965162728 1 1 1 - 29 0.999297419689969 0.834666377240857 0.746910546706413 1 1 1 - 29 0.334503554466244 0.002596666338339 0.001513551068474 1 1 1 - 29 0.502186377307581 0.164743484180297 0.995733436698240 1 1 1 - 29 0.502001262200347 0.997463125924153 0.247093663374360 1 1 1 - 29 0.331029720298526 0.167928073460375 0.252339426562577 1 1 1 - 29 0.334112023807622 0.999861625975913 0.500497277542417 1 1 1 - 29 0.502585676656565 0.168101319339203 0.498351731793460 1 1 1 - 29 0.502056937878266 0.998493856694289 0.746671467880100 1 1 1 - 29 0.333957388097398 0.164353939516789 0.751436636271824 1 1 1 - 29 0.331309062407849 0.330471046872405 0.003650940935495 1 1 1 - 29 0.500425952107573 0.498884262145332 0.002308716562819 1 1 1 - 29 0.501345153232280 0.333025420497745 0.246250201840707 1 1 1 - 29 0.332913784846275 0.500442807372962 0.252306915285456 1 1 1 - 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29 0.1661547717E+03 -0.1677973436E+04 0.1899880259E+02 - 29 0.1661526025E+03 -0.1677877357E+04 0.1899828431E+02 - 29 0.1661530848E+03 -0.1678279892E+04 0.1899838342E+02 - 29 0.1662032749E+03 -0.1679316443E+04 0.1900554871E+02 - 29 0.1661639863E+03 -0.1678284446E+04 0.1899975061E+02 - 29 0.1661284804E+03 -0.1678108235E+04 0.1899845991E+02 - 29 0.1661418336E+03 -0.1678158647E+04 0.1899809721E+02 - 29 0.1661595007E+03 -0.1677582832E+04 0.1899705286E+02 - 29 0.1661466434E+03 -0.1677476066E+04 0.1899647239E+02 - 29 0.1661610946E+03 -0.1678469997E+04 0.1899965170E+02 - 29 0.1661519490E+03 -0.1679451050E+04 0.1900267395E+02 - 29 0.1661471998E+03 -0.1678091691E+04 0.1899901632E+02 - 29 0.1661392546E+03 -0.1678762802E+04 0.1899839316E+02 - 29 0.1662005820E+03 -0.1680187501E+04 0.1900740319E+02 - 29 0.1662032792E+03 -0.1679669207E+04 0.1900650020E+02 - 29 0.1661453282E+03 -0.1678721193E+04 0.1899830210E+02 - 29 0.1661266285E+03 -0.1676747553E+04 0.1899300827E+02 - 29 0.1661445706E+03 -0.1678925879E+04 0.1900079928E+02 - 29 0.1661849185E+03 -0.1679079159E+04 0.1900307255E+02 - 29 0.1661292710E+03 -0.1678182020E+04 0.1899697344E+02 - 29 0.1661983197E+03 -0.1680643002E+04 0.1900984782E+02 - 29 0.1661282563E+03 -0.1677422670E+04 0.1899519853E+02 - 29 0.1661491600E+03 -0.1678369924E+04 0.1899836966E+02 - 29 0.1661342674E+03 -0.1677228936E+04 0.1899309668E+02 - 29 0.1661691917E+03 -0.1678508271E+04 0.1899921641E+02 - 29 0.1662252786E+03 -0.1679907899E+04 0.1900771975E+02 - 29 0.1661433291E+03 -0.1677840692E+04 0.1899569169E+02 - 29 0.1661339757E+03 -0.1678002522E+04 0.1899609562E+02 - 29 0.1661785308E+03 -0.1679735422E+04 0.1900616245E+02 - 29 0.1661660188E+03 -0.1678402862E+04 0.1899917070E+02 - 29 0.1661386542E+03 -0.1677635105E+04 0.1899529443E+02 - 29 0.1661752497E+03 -0.1678491542E+04 0.1900126072E+02 - 29 0.1661613043E+03 -0.1678457157E+04 0.1899974720E+02 - 29 0.1661613087E+03 -0.1678311874E+04 0.1899949456E+02 - 29 0.1661687100E+03 -0.1679494165E+04 0.1900422781E+02 - 29 0.1661354701E+03 -0.1677897439E+04 0.1899625251E+02 - 29 0.1661840678E+03 -0.1678627669E+04 0.1900096694E+02 - 29 0.1661347662E+03 -0.1677408126E+04 0.1899442567E+02 - 29 0.1661702173E+03 -0.1678437438E+04 0.1899989036E+02 - 29 0.1661610864E+03 -0.1678046524E+04 0.1899826601E+02 - 29 0.1661293405E+03 -0.1677503118E+04 0.1899491466E+02 - 29 0.1660963101E+03 -0.1676800826E+04 0.1899077714E+02 - 29 0.1661788660E+03 -0.1679848749E+04 0.1900737366E+02 - 29 0.1661654614E+03 -0.1678585342E+04 0.1900078656E+02 - 29 0.1661665217E+03 -0.1678189578E+04 0.1899932314E+02 - 29 0.1661504326E+03 -0.1678484110E+04 0.1900026779E+02 - 29 0.1661756012E+03 -0.1679716997E+04 0.1900575846E+02 - 29 0.1661369356E+03 -0.1678307621E+04 0.1899939562E+02 - 29 0.1661946014E+03 -0.1679953459E+04 0.1900701316E+02 - 29 0.1661276103E+03 -0.1677238247E+04 0.1899387286E+02 - 29 0.1661661544E+03 -0.1678450732E+04 0.1900142165E+02 - 29 0.1661705841E+03 -0.1678825833E+04 0.1900086306E+02 - 29 0.1661541464E+03 -0.1678584494E+04 0.1900081917E+02 - 29 0.1661565023E+03 -0.1677609875E+04 0.1899687773E+02 - 29 0.1661520080E+03 -0.1677738291E+04 0.1899906955E+02 - 29 0.1661685242E+03 -0.1678900387E+04 0.1900180283E+02 - 29 0.1661431319E+03 -0.1678929246E+04 0.1900040322E+02 - 29 0.1661847070E+03 -0.1679123679E+04 0.1900471146E+02 - 29 0.1661551332E+03 -0.1677741085E+04 0.1899668827E+02 - 29 0.1661504063E+03 -0.1678536604E+04 0.1899920193E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8000000000E+01, Etot,Ep,Ek (eV) = -0.3576794891E+06 -0.3576824266E+06 0.2937480807E+01, SCF = 5 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8000000000E+01 0.31563E+03 0.30000E+03 0.47472E+03 0.10000E+03 0.37977E+04 - TOTAL MOMENTUM - 0.59466E+00 -0.55854E+00 0.24882E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5748015871E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734445E+03 -0.294756E+00 -0.248676E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.294763E+00 0.734420E+03 -0.277701E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.248670E+00 -0.277717E+00 0.734491E+03 - Pressure Internal(Hartree/bohr^3) - -0.4679071971E-02 0.1877882932E-05 0.1584268680E-05 - 0.1877882932E-05 -0.4678914205E-02 0.1769255376E-05 - 0.1584268680E-05 0.1769255376E-05 -0.4679365528E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998970564152964 0.999439949082002 0.002886921842151 1 1 1 - 29 0.165775760502145 0.169436335427977 0.997337295907786 1 1 1 - 29 0.163968085950370 0.998491483957052 0.250444541228572 1 1 1 - 29 0.002151583968339 0.164726293772073 0.253247227646173 1 1 1 - 29 0.997705832278618 0.000876157829330 0.495225020247725 1 1 1 - 29 0.164808523072388 0.165015012878756 0.498339472432085 1 1 1 - 29 0.168836275159769 0.998783811574691 0.746382432470170 1 1 1 - 29 0.001490898641013 0.167412407168557 0.746147188584050 1 1 1 - 29 0.998958641520226 0.331418432088229 0.000633916312974 1 1 1 - 29 0.163710704993152 0.497402065893532 0.003963532051704 1 1 1 - 29 0.169551357201470 0.333537949584786 0.254157443536217 1 1 1 - 29 0.001514772319682 0.502279110754985 0.251297754537867 1 1 1 - 29 0.000519676154492 0.333970150602867 0.503873097867529 1 1 1 - 29 0.165356697865372 0.498656587562359 0.502855188385405 1 1 1 - 29 0.169320400177476 0.333800041276025 0.747744869997577 1 1 1 - 29 0.997445578176839 0.497044670045772 0.750009940142220 1 1 1 - 29 0.999538831366543 0.669294290939641 0.997840604277827 1 1 1 - 29 0.165046691825123 0.831315663153947 0.998459910927632 1 1 1 - 29 0.167878317235853 0.666233535931730 0.253778659016903 1 1 1 - 29 0.998340275387154 0.832854897961147 0.252166760301982 1 1 1 - 29 0.998780705495057 0.665737009338590 0.502170554386203 1 1 1 - 29 0.169590989487408 0.833956217710341 0.498697197725092 1 1 1 - 29 0.163598926914539 0.665588851430731 0.753256633872384 1 1 1 - 29 0.999216616609236 0.834827589224846 0.746545426194470 1 1 1 - 29 0.334637680333351 0.002897776614821 0.001694885591592 1 1 1 - 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29 0.836089294290959 0.499261690255685 0.002079566012873 1 1 1 - 29 0.830248761869512 0.331380682808285 0.247291987198164 1 1 1 - 29 0.664796867782936 0.501359823625446 0.247099777467370 1 1 1 - 29 0.664084021835338 0.335229024411617 0.504329120556486 1 1 1 - 29 0.834684590307226 0.499728323550860 0.498376316878962 1 1 1 - 29 0.835274316064593 0.335749973617027 0.751084962288725 1 1 1 - 29 0.665583853847403 0.501830712353831 0.745860395717243 1 1 1 - 29 0.669011265278410 0.666356550073778 0.996706847512831 1 1 1 - 29 0.833932700686258 0.833846675845458 0.003241081434941 1 1 1 - 29 0.832723629907864 0.669018052932669 0.249298866688368 1 1 1 - 29 0.664386735301074 0.835534262449161 0.252384261770777 1 1 1 - 29 0.669450952526251 0.664752139597961 0.498799213895629 1 1 1 - 29 0.835719710338755 0.830472291416846 0.499674702495085 1 1 1 - 29 0.832548545598098 0.668184477411397 0.752578283981118 1 1 1 - 29 0.667172976126735 0.835530887996590 0.753500047411873 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 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29 -0.000461168633457 0.669294290939641 -0.002159395722173 1 1 1 - 29 0.165046691825123 0.831315663153947 -0.001540089072368 1 1 1 - 29 0.167878317235853 0.666233535931730 0.253778659016904 1 1 1 - 29 -0.001659724612846 0.832854897961146 0.252166760301982 1 1 1 - 29 -0.001219294504942 0.665737009338591 0.502170554386203 1 1 1 - 29 0.169590989487408 0.833956217710341 0.498697197725092 1 1 1 - 29 0.163598926914539 0.665588851430731 0.753256633872384 1 1 1 - 29 -0.000783383390764 0.834827589224846 0.746545426194470 1 1 1 - 29 0.334637680333351 0.002897776614821 0.001694885591592 1 1 1 - 29 0.502438068156579 0.164520434103791 -0.004765641769061 1 1 1 - 29 0.502231766879016 -0.002824921341788 0.246756494451023 1 1 1 - 29 0.330764469518160 0.168069559284197 0.252617168210332 1 1 1 - 29 0.334206658648457 -0.000148129411022 0.500550113157403 1 1 1 - 29 0.502885332479779 0.168269151541053 0.498159607071542 1 1 1 - 29 0.502298264166197 -0.001681497736836 0.746276413595164 1 1 1 - 29 0.334034281389887 0.164086272743449 0.751595217587487 1 1 1 - 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29 -0.135081429821966 -0.017202998353385 -0.122361375833809 - 29 -0.231658202347916 -0.201835611344589 0.204927491273430 - 29 0.425052083419488 0.006009245682790 0.077316406182395 - 29 0.167878115043701 0.223064871988326 0.008707067707900 - 29 0.088210507825889 0.097833038189572 0.398097465828538 - 29 -0.128200964216249 -0.207867461707535 -0.008295300992521 - 29 0.076464565215816 0.063311732034590 -0.105745998767534 - 29 -0.239058589556683 -0.295664694819643 -0.130012464015024 - 29 0.004088358014407 0.217337696278796 -0.170273358819610 - 29 -0.209000975585173 -0.235513245605581 -0.127155496515952 - 29 0.067321521836069 -0.094552613074110 0.128617932318391 - 29 -0.210432203565478 0.062962974722655 0.052703459152256 - 29 -0.171064125988409 -0.039989081853987 0.021080322352687 - 29 0.241828113436286 0.161849292852224 -0.166368053179204 - 29 -0.313057593098660 0.026911150074690 0.144065859910007 - 29 -0.101286372916042 -0.046053532841910 -0.099140743431646 - 29 0.169091918522497 0.282478315917099 -0.001772878222303 - 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29 -0.278874033350134 0.110002849691495 -0.041903518714018 - 29 0.181107053008997 0.027814368284046 0.299885857667040 - 29 0.214149076788926 -0.108411704709253 -0.075328053272082 - 29 -0.299584636897714 0.288047356624350 -0.275362932309242 - 29 -0.333241930720647 -0.280502792239612 0.151118832031455 - 29 0.151647556762441 0.098101439410739 -0.089867518699604 - 29 -0.259831497562362 0.047110308625930 -0.208179404412342 - 29 -0.119245448646787 0.063077345969819 0.282472594512715 - 29 0.090139795984513 0.104237090280549 -0.216970359555253 - 29 -0.189557757264721 0.062416019790355 -0.070168541765319 - 29 0.024148205068458 0.100900944136537 -0.056519628240240 - 29 0.083197521780854 -0.164031408451111 -0.002435011972527 - 29 -0.317214517701430 -0.304906817465903 -0.091356330608631 - 29 -0.152265148157809 0.140350006453336 0.282709115242257 - 29 0.107020752636137 -0.320811661921122 0.179001631566759 - 29 0.213745431250427 -0.119166009613851 0.028238297018465 - 29 -0.275354783307002 -0.147982200558653 -0.345358014690412 - 29 -0.164232595073821 0.086647007704503 -0.168548585759703 - 29 -0.349122254444238 0.093585875887026 0.311070690817521 - 29 0.152985546075852 0.028885778819003 0.077769106917196 - 29 0.283490945328988 0.258025125196515 0.034567040170412 - 29 -0.209649912690392 0.111770651326894 -0.342192128311173 - 29 0.229732150083575 -0.031789845900148 -0.236731262353364 - 29 0.125032966504928 -0.066705145630221 0.138684840226689 - 29 -0.010987102042250 0.235885705503376 0.037030216578683 - 29 -0.317579663790696 0.253753989490636 0.073957841459900 - 29 0.370988292389275 -0.223650835892961 -0.087658132501670 - 29 0.339005254377963 -0.275951550408554 0.018960690914114 - 29 -0.100258817083024 0.140944916316259 0.096609248501118 - 29 0.134505911468666 0.363080228355230 0.320987082267499 - Velocity (bohr/fs) - 29 -0.002091029710004 -0.001133150837793 0.003846337931491 - 29 -0.001944793227078 0.005667164662242 -0.003691697819124 - 29 -0.005533514574839 -0.003192845187634 0.000520113899245 - 29 0.004444933992759 -0.003886954551399 0.004472763929502 - 29 -0.004852426548259 0.001739816791077 -0.006554202960648 - 29 -0.003761329978600 -0.003441298756114 -0.002227009816467 - 29 0.004454360364544 -0.002552074792429 -0.004968618413260 - 29 0.003034695623527 0.001425047290268 -0.005312481937647 - 29 -0.002122353555931 -0.004081767821734 0.000994925420789 - 29 -0.006134032663796 -0.005390780384058 0.005488959713411 - 29 0.005842328373755 0.000431046533312 0.005864989025949 - 29 0.003105314154188 0.004697595637507 0.001843640524878 - 29 0.001040250913550 0.001285720991441 0.005213348426206 - 29 -0.002700807074913 -0.002713818573426 0.004071501946237 - 29 0.005611407226444 0.000948491844641 -0.003134807204573 - 29 -0.005280788925326 -0.006091664958676 0.000110121814493 - 29 -0.000988813083869 0.005454911975462 -0.002945464648260 - 29 -0.003299712877477 -0.004131493486771 -0.002095453932925 - 29 0.002535964500376 -0.000852266263890 0.005285206922599 - 29 -0.003388012190211 -0.001072173002148 0.003045839770886 - 29 -0.002476197763185 -0.001953036439937 0.003072885793347 - 29 0.006066156181467 0.001207156929730 -0.001731779729790 - 29 -0.006312415665002 -0.002316376204469 0.004526893494583 - 29 -0.001598884208526 0.003224582924479 -0.004845261452113 - 29 0.002653869684737 0.005971441615094 0.002413480792449 - 29 0.004982783467450 -0.004422775156758 -0.006610016025507 - 29 0.004564437654756 -0.005685785296815 -0.004457294738676 - 29 -0.005251980910629 0.002785661466233 0.003689366114766 - 29 0.001894982758259 -0.000166979331337 0.000684997881661 - 29 0.005941010277270 0.003333575765732 -0.002542052299796 - 29 0.004796874776387 -0.003478918109755 -0.005246383944281 - 29 0.001543630105382 -0.005305449495873 0.002075195178924 - 29 -0.004606772847562 -0.006649812348521 0.005612364255735 - 29 0.000984170983957 -0.002620976638878 0.003610423590703 - 29 0.003098246607582 -0.000748759610777 -0.005870286613037 - 29 -0.000957943396960 0.001041509251867 0.003536113517503 - 29 0.002876466698266 0.005139465695241 -0.003162045470669 - 29 -0.004140246067724 -0.006351489937852 0.004664451536776 - 29 0.003747113925761 0.004034096865227 0.000769612712957 - 29 0.004332611218474 -0.001543159634675 0.003944412645481 - 29 0.005080938470597 0.004204499154631 0.005541735621902 - 29 0.002835784700941 0.000136186810073 0.006019198143389 - 29 -0.003908658709224 0.001394758370728 0.002529635391402 - 29 0.001950309675073 0.002524972415656 0.005932796086457 - 29 0.003913568141976 -0.004239594782752 0.003381531401739 - 29 -0.003447345570613 0.004095814058581 -0.003133482659599 - 29 -0.005010409261727 -0.004460620993496 0.004735666172541 - 29 0.005196430063825 0.001097630263181 0.001285223772283 - 29 -0.004509459414181 0.001193448499532 -0.005441161263511 - 29 -0.000418122129155 -0.001410747759935 0.003867401085800 - 29 -0.002288852349466 0.002960461374841 -0.005416696445195 - 29 -0.005763885379852 0.000356328870704 -0.001843915257975 - 29 0.002868751087143 0.003008182124713 -0.002217203349098 - 29 -0.001110772237677 -0.000144808050935 0.000424710284885 - 29 -0.006322263068599 -0.005396987837384 -0.002336915444973 - 29 0.000526385187120 0.005103115961612 0.004707999252445 - 29 0.004308446806614 -0.004329253799751 0.001392699855329 - 29 0.005722388739595 -0.001486436874394 0.002936787863846 - 29 -0.006378295385426 -0.004060088043360 -0.003595596852352 - 29 -0.003870191488019 0.002840780540140 -0.004004592845329 - 29 -0.005251592234884 0.003976117889035 0.005930320037905 - 29 0.002771756784140 -0.000599032097252 -0.002371253800197 - 29 0.003935998541687 0.004967429425113 0.001518991186279 - 29 -0.002151201145200 0.003823814997292 -0.005633734180996 - 29 0.004837711953480 -0.000635358047126 -0.004507744650985 - 29 0.001187784037965 0.001144590022837 0.004513773717260 - 29 -0.001293164275015 0.004847860274585 -0.001026288349107 - 29 -0.004632706899277 0.004509918176048 0.003338442718238 - 29 0.005665918479341 -0.003916286019229 -0.001640198331756 - 29 0.004841792125666 -0.005907126559877 -0.000480877985418 - 29 -0.001601853899029 0.003136772228181 0.003600248083398 - 29 0.000979164281873 0.004419190862495 0.004740872792380 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459082E+06 - 29 0.1661393062E+03 -0.1678445823E+04 0.1899927242E+02 - 29 0.1661608724E+03 -0.1678492160E+04 0.1900017596E+02 - 29 0.1661619308E+03 -0.1678436123E+04 0.1900017024E+02 - 29 0.1661682012E+03 -0.1678459175E+04 0.1900085266E+02 - 29 0.1661802466E+03 -0.1678511460E+04 0.1900086583E+02 - 29 0.1661719336E+03 -0.1678323372E+04 0.1900029220E+02 - 29 0.1661480195E+03 -0.1678563175E+04 0.1900042837E+02 - 29 0.1661458935E+03 -0.1678550713E+04 0.1899900959E+02 - 29 0.1661559413E+03 -0.1678367013E+04 0.1899909828E+02 - 29 0.1661454034E+03 -0.1678842555E+04 0.1899939669E+02 - 29 0.1661801374E+03 -0.1678452275E+04 0.1900134846E+02 - 29 0.1661499718E+03 -0.1678474669E+04 0.1899970114E+02 - 29 0.1661630676E+03 -0.1678352281E+04 0.1900029286E+02 - 29 0.1661627889E+03 -0.1678328343E+04 0.1900027795E+02 - 29 0.1661611907E+03 -0.1678431686E+04 0.1899968352E+02 - 29 0.1661851770E+03 -0.1678462847E+04 0.1900133919E+02 - 29 0.1661672528E+03 -0.1678406752E+04 0.1900019560E+02 - 29 0.1661342628E+03 -0.1678492845E+04 0.1900003347E+02 - 29 0.1661472613E+03 -0.1678501811E+04 0.1899911702E+02 - 29 0.1661732454E+03 -0.1678298433E+04 0.1899971127E+02 - 29 0.1661620973E+03 -0.1678307793E+04 0.1899967058E+02 - 29 0.1661590221E+03 -0.1678517776E+04 0.1899912001E+02 - 29 0.1661350277E+03 -0.1678710914E+04 0.1899941390E+02 - 29 0.1661534790E+03 -0.1678387863E+04 0.1900040046E+02 - 29 0.1661401081E+03 -0.1678637110E+04 0.1899839382E+02 - 29 0.1661718935E+03 -0.1678580859E+04 0.1900106292E+02 - 29 0.1661821759E+03 -0.1678474881E+04 0.1900139840E+02 - 29 0.1661483420E+03 -0.1678566199E+04 0.1899898218E+02 - 29 0.1661594156E+03 -0.1678175267E+04 0.1900026877E+02 - 29 0.1661373526E+03 -0.1678600737E+04 0.1899925908E+02 - 29 0.1661741184E+03 -0.1678464474E+04 0.1900055241E+02 - 29 0.1661395669E+03 -0.1678514323E+04 0.1899921578E+02 - 29 0.1661590430E+03 -0.1678693093E+04 0.1900119746E+02 - 29 0.1661501755E+03 -0.1678316723E+04 0.1900022807E+02 - 29 0.1661581004E+03 -0.1678424419E+04 0.1899973969E+02 - 29 0.1661655391E+03 -0.1678287809E+04 0.1899903290E+02 - 29 0.1661715591E+03 -0.1678457784E+04 0.1899952194E+02 - 29 0.1661994218E+03 -0.1678497359E+04 0.1900152162E+02 - 29 0.1661653239E+03 -0.1678334434E+04 0.1899974099E+02 - 29 0.1661504929E+03 -0.1678387254E+04 0.1899994982E+02 - 29 0.1661534569E+03 -0.1678626201E+04 0.1900103213E+02 - 29 0.1661742453E+03 -0.1678388329E+04 0.1900019305E+02 - 29 0.1661573181E+03 -0.1678371557E+04 0.1899909060E+02 - 29 0.1661741269E+03 -0.1678379866E+04 0.1900078330E+02 - 29 0.1661616546E+03 -0.1678467770E+04 0.1899978365E+02 - 29 0.1661656365E+03 -0.1678403028E+04 0.1900039835E+02 - 29 0.1661519455E+03 -0.1678584462E+04 0.1900043242E+02 - 29 0.1661494746E+03 -0.1678450577E+04 0.1899917869E+02 - 29 0.1661876446E+03 -0.1678324968E+04 0.1900069622E+02 - 29 0.1661562037E+03 -0.1678343245E+04 0.1899916274E+02 - 29 0.1661675744E+03 -0.1678444652E+04 0.1899928843E+02 - 29 0.1661732611E+03 -0.1678315643E+04 0.1900048818E+02 - 29 0.1661515740E+03 -0.1678322823E+04 0.1899956880E+02 - 29 0.1661305991E+03 -0.1678354175E+04 0.1899842691E+02 - 29 0.1661472886E+03 -0.1678623178E+04 0.1900075356E+02 - 29 0.1661661488E+03 -0.1678408405E+04 0.1900055196E+02 - 29 0.1661738685E+03 -0.1678318517E+04 0.1900049643E+02 - 29 0.1661485184E+03 -0.1678470307E+04 0.1899987155E+02 - 29 0.1661470108E+03 -0.1678691693E+04 0.1900005393E+02 - 29 0.1661396294E+03 -0.1678474879E+04 0.1900013854E+02 - 29 0.1661663844E+03 -0.1678603867E+04 0.1900053414E+02 - 29 0.1661510724E+03 -0.1678328864E+04 0.1899899774E+02 - 29 0.1661641961E+03 -0.1678412285E+04 0.1900077954E+02 - 29 0.1661676278E+03 -0.1678505229E+04 0.1899968450E+02 - 29 0.1661497635E+03 -0.1678509121E+04 0.1899985005E+02 - 29 0.1661712206E+03 -0.1678303397E+04 0.1899968663E+02 - 29 0.1661607314E+03 -0.1678287375E+04 0.1900089538E+02 - 29 0.1661604108E+03 -0.1678500933E+04 0.1899987842E+02 - 29 0.1661357341E+03 -0.1678647186E+04 0.1899911583E+02 - 29 0.1661701646E+03 -0.1678453406E+04 0.1900126428E+02 - 29 0.1661694609E+03 -0.1678360358E+04 0.1899920990E+02 - 29 0.1661533517E+03 -0.1678489475E+04 0.1899973631E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9000000000E+01, Etot,Ep,Ek (eV) = -0.3576797971E+06 -0.3576823421E+06 0.2544967552E+01, SCF = 5 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9000000000E+01 0.27345E+03 0.30000E+03 0.45236E+03 0.10000E+03 0.40712E+04 - TOTAL MOMENTUM - 0.56129E+00 -0.52687E+00 0.23491E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5638853641E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.735357E+03 -0.375690E+00 -0.196316E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.375679E+00 0.735479E+03 -0.228132E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.196329E+00 -0.228119E+00 0.735463E+03 - Pressure Internal(Hartree/bohr^3) - -0.4684883258E-02 0.2393446475E-05 0.1250750072E-05 - 0.2393446475E-05 -0.4685657393E-02 0.1453364244E-05 - 0.1250750072E-05 0.1453364244E-05 -0.4685555221E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998872630361290 0.999386917644390 0.003156238208957 1 1 1 - 29 0.165683371163499 0.169702143312974 0.997076712366664 1 1 1 - 29 0.163708430308300 0.998340692192013 0.250479894603494 1 1 1 - 29 0.002360470970792 0.164544788290514 0.253562487385799 1 1 1 - 29 0.997476671714374 0.000957239421661 0.494763306576866 1 1 1 - 29 0.164632468377609 0.164852981609545 0.498183342441619 1 1 1 - 29 0.169045338501600 0.998663492034678 0.746032373655018 1 1 1 - 29 0.001633113017319 0.167478272740112 0.745772609504798 1 1 1 - 29 0.998859176375497 0.331225442780031 0.000705804212293 1 1 1 - 29 0.163422121131387 0.497148437090952 0.004350910181238 1 1 1 - 29 0.169824788991028 0.333558300517864 0.254572844383526 1 1 1 - 29 0.001660512404733 0.502499796449026 0.251428497956558 1 1 1 - 29 0.000568274275127 0.334030294734780 0.504238892282180 1 1 1 - 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29 0.004617305925298 -0.004113065699577 -0.006174247274216 - 29 0.004232160239116 -0.005233407443970 -0.004145768525361 - 29 -0.004868531091844 0.002549147411199 0.003468570498852 - 29 0.001801433053925 -0.000099477067261 0.000608687388998 - 29 0.005523632903973 0.003112190574860 -0.002368891663434 - 29 0.004485830872628 -0.003238885681900 -0.004929461759169 - 29 0.001475496583221 -0.004929785227538 0.001886073805892 - 29 -0.004266228043990 -0.006207622555671 0.005225822078375 - 29 0.000915688877456 -0.002456436099628 0.003381752153747 - 29 0.002882219038287 -0.000711906644420 -0.005501737029871 - 29 -0.000888590348939 0.000976440874604 0.003286584351740 - 29 0.002711554493686 0.004750392949563 -0.002915698864306 - 29 -0.003845265713347 -0.005895945890018 0.004311947032176 - 29 0.003459262808528 0.003735183741820 0.000791487880576 - 29 0.003994597020954 -0.001449098346226 0.003774369006545 - 29 0.004702125847211 0.003917467062928 0.005194929857675 - 29 0.002645326176548 0.000109736938801 0.005598191335463 - 29 -0.003608761504746 0.001284732837498 0.002400573433238 - 29 0.001788716995454 0.002375514598541 0.005513140135175 - 29 0.003632383762343 -0.003970784128328 0.003214509661574 - 29 -0.003167240538013 0.003783043438107 -0.002878106299120 - 29 -0.004633355563107 -0.004129797159936 0.004427136964639 - 29 0.004861747914887 0.001007614639983 0.001239751797978 - 29 -0.004181571597762 0.001113048820955 -0.005076132762290 - 29 -0.000360084910515 -0.001350296146722 0.003568803733468 - 29 -0.002187040697168 0.002764507469177 -0.005050194278344 - 29 -0.005386326348170 0.000318135950591 -0.001720603012897 - 29 0.002700905874601 0.002810385643885 -0.002076691189700 - 29 -0.001072761021284 -0.000088880018204 0.000401657978083 - 29 -0.005876190296586 -0.005006613956746 -0.002179811454838 - 29 0.000541216433255 0.004776572693455 0.004361985125349 - 29 0.004035915455142 -0.003993452631776 0.001262676246193 - 29 0.005340228319721 -0.001368593449415 0.002764615661533 - 29 -0.005941551346049 -0.003789773116667 -0.003293754006517 - 29 -0.003605723044707 0.002656440165622 -0.003731235345886 - 29 -0.004856164183597 0.003726647675701 0.005507919499136 - 29 0.002571923992381 -0.000574240750400 -0.002261304400081 - 29 0.003632753043712 0.004614325694147 0.001423948562099 - 29 -0.001970029665094 0.003577610104611 -0.005219164858638 - 29 0.004499939663856 -0.000590752369719 -0.004186949411084 - 29 0.001084623115160 0.001100248179821 0.004220607340560 - 29 -0.001217793639472 0.004507713239197 -0.000979704511396 - 29 -0.004280755422716 0.004183689005603 0.003130299091394 - 29 0.005240982644553 -0.003632325284315 -0.001523159374221 - 29 0.004472063266300 -0.005495980531832 -0.000459202039031 - 29 -0.001482959883025 0.002920205785062 0.003370579671234 - 29 0.000885298173648 0.004066191342015 0.004382192280230 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459032E+06 - 29 0.1661446373E+03 -0.1678771386E+04 0.1900048948E+02 - 29 0.1661615768E+03 -0.1678406152E+04 0.1899998705E+02 - 29 0.1661629658E+03 -0.1678469025E+04 0.1900015573E+02 - 29 0.1661644932E+03 -0.1678243377E+04 0.1899971795E+02 - 29 0.1661733491E+03 -0.1678095127E+04 0.1899882258E+02 - 29 0.1661783542E+03 -0.1678491928E+04 0.1900123344E+02 - 29 0.1661433220E+03 -0.1678436709E+04 0.1899947808E+02 - 29 0.1661450493E+03 -0.1678605784E+04 0.1899889891E+02 - 29 0.1661669919E+03 -0.1678738233E+04 0.1900131528E+02 - 29 0.1661296138E+03 -0.1678037081E+04 0.1899569183E+02 - 29 0.1661767446E+03 -0.1678067173E+04 0.1899988180E+02 - 29 0.1661523989E+03 -0.1678609746E+04 0.1900026427E+02 - 29 0.1661673618E+03 -0.1678509794E+04 0.1900093736E+02 - 29 0.1661676332E+03 -0.1678518245E+04 0.1900113326E+02 - 29 0.1661652735E+03 -0.1678509294E+04 0.1900027630E+02 - 29 0.1661800439E+03 -0.1678108095E+04 0.1899964997E+02 - 29 0.1661698200E+03 -0.1678465906E+04 0.1900043091E+02 - 29 0.1661360319E+03 -0.1678645155E+04 0.1900064767E+02 - 29 0.1661495593E+03 -0.1678658353E+04 0.1899953951E+02 - 29 0.1661803319E+03 -0.1678603891E+04 0.1900085333E+02 - 29 0.1661692855E+03 -0.1678657718E+04 0.1900099839E+02 - 29 0.1661588434E+03 -0.1678543053E+04 0.1899884658E+02 - 29 0.1661274778E+03 -0.1678393936E+04 0.1899796113E+02 - 29 0.1661564142E+03 -0.1678525878E+04 0.1900107989E+02 - 29 0.1661401755E+03 -0.1678590015E+04 0.1899830631E+02 - 29 0.1661616126E+03 -0.1677888719E+04 0.1899834910E+02 - 29 0.1661758447E+03 -0.1677964308E+04 0.1899929030E+02 - 29 0.1661500068E+03 -0.1678508986E+04 0.1899923496E+02 - 29 0.1661738786E+03 -0.1678761021E+04 0.1900328081E+02 - 29 0.1661339066E+03 -0.1678470540E+04 0.1899855609E+02 - 29 0.1661711662E+03 -0.1678216695E+04 0.1899956273E+02 - 29 0.1661438135E+03 -0.1678666080E+04 0.1900015722E+02 - 29 0.1661442396E+03 -0.1677864467E+04 0.1899755507E+02 - 29 0.1661594714E+03 -0.1678686456E+04 0.1900231847E+02 - 29 0.1661624198E+03 -0.1678462496E+04 0.1900038005E+02 - 29 0.1661795576E+03 -0.1678730019E+04 0.1900149191E+02 - 29 0.1661740400E+03 -0.1678431633E+04 0.1899957201E+02 - 29 0.1661919048E+03 -0.1677886950E+04 0.1899888771E+02 - 29 0.1661756151E+03 -0.1678541551E+04 0.1900145265E+02 - 29 0.1661576834E+03 -0.1678554551E+04 0.1900162881E+02 - 29 0.1661434923E+03 -0.1678147111E+04 0.1899885284E+02 - 29 0.1661789630E+03 -0.1678378499E+04 0.1900061747E+02 - 29 0.1661658139E+03 -0.1678686509E+04 0.1900066388E+02 - 29 0.1661751773E+03 -0.1678333068E+04 0.1900064058E+02 - 29 0.1661623176E+03 -0.1678478711E+04 0.1899979475E+02 - 29 0.1661685271E+03 -0.1678432372E+04 0.1900075321E+02 - 29 0.1661456251E+03 -0.1678205437E+04 0.1899887544E+02 - 29 0.1661553918E+03 -0.1678692944E+04 0.1900042226E+02 - 29 0.1661914030E+03 -0.1678195681E+04 0.1900063533E+02 - 29 0.1661656806E+03 -0.1678729898E+04 0.1900107693E+02 - 29 0.1661675476E+03 -0.1678459694E+04 0.1899904389E+02 - 29 0.1661797524E+03 -0.1678433167E+04 0.1900149967E+02 - 29 0.1661610656E+03 -0.1678662742E+04 0.1900147353E+02 - 29 0.1661441748E+03 -0.1678996047E+04 0.1900147190E+02 - 29 0.1661347682E+03 -0.1678112021E+04 0.1899801682E+02 - 29 0.1661674818E+03 -0.1678336924E+04 0.1900050359E+02 - 29 0.1661785126E+03 -0.1678371383E+04 0.1900101829E+02 - 29 0.1661476479E+03 -0.1678473231E+04 0.1899971041E+02 - 29 0.1661356127E+03 -0.1678263767E+04 0.1899763338E+02 - 29 0.1661403800E+03 -0.1678559190E+04 0.1900050118E+02 - 29 0.1661561995E+03 -0.1678032134E+04 0.1899778985E+02 - 29 0.1661610873E+03 -0.1678788739E+04 0.1900109715E+02 - 29 0.1661644984E+03 -0.1678403810E+04 0.1900058826E+02 - 29 0.1661676786E+03 -0.1678377792E+04 0.1899918707E+02 - 29 0.1661481465E+03 -0.1678487204E+04 0.1899945170E+02 - 29 0.1661784458E+03 -0.1678596460E+04 0.1900086458E+02 - 29 0.1661651464E+03 -0.1678525940E+04 0.1900176881E+02 - 29 0.1661578897E+03 -0.1678338226E+04 0.1899907822E+02 - 29 0.1661323345E+03 -0.1678534530E+04 0.1899851273E+02 - 29 0.1661654432E+03 -0.1678170319E+04 0.1899986385E+02 - 29 0.1661767073E+03 -0.1678632994E+04 0.1900029207E+02 - 29 0.1661552867E+03 -0.1678470240E+04 0.1899995368E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1000000000E+02, Etot,Ep,Ek (eV) = -0.3576800707E+06 -0.3576822701E+06 0.2199393076E+01, SCF = 3 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1000000000E+02 0.23632E+03 0.30000E+03 0.43075E+03 0.10000E+03 0.43075E+04 - TOTAL MOMENTUM - 0.53029E+00 -0.49754E+00 0.22203E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5376993305E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734979E+03 -0.385142E+00 -0.199287E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.385115E+00 0.735085E+03 -0.231737E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.199277E+00 -0.231730E+00 0.735092E+03 - Pressure Internal(Hartree/bohr^3) - -0.4682476556E-02 0.2453613447E-05 0.1269603327E-05 - 0.2453613447E-05 -0.4683148852E-02 0.1476350616E-05 - 0.1269603327E-05 0.1476350616E-05 -0.4683192756E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998782232438300 0.999338051833940 0.003402917831442 1 1 1 - 29 0.165595319836978 0.169948322220373 0.996833564714385 1 1 1 - 29 0.163467717773693 0.998198816754724 0.250509994028427 1 1 1 - 29 0.002554793897125 0.164378424252442 0.253855651820081 1 1 1 - 29 0.997261050028710 0.001031206691149 0.494334422128438 1 1 1 - 29 0.164470174121361 0.164701567179076 0.498039919813605 1 1 1 - 29 0.169239244305896 0.998550738988068 0.745707139227409 1 1 1 - 29 0.001764587614110 0.167537188809736 0.745423955966596 1 1 1 - 29 0.998767235890023 0.331043447865963 0.000776436532173 1 1 1 - 29 0.163152953258445 0.496911816693328 0.004712247519534 1 1 1 - 29 0.170076754046926 0.333577441340063 0.254963437745301 1 1 1 - 29 0.001795714730632 0.502704952026102 0.251551762732409 1 1 1 - 29 0.000612902846596 0.334085653366190 0.504575562202245 1 1 1 - 29 0.165111878209429 0.498412842100048 0.503417405961452 1 1 1 - 29 0.169834459053354 0.333885504370404 0.747316843320974 1 1 1 - 29 0.996966601591317 0.496492672932890 0.750030715331779 1 1 1 - 29 0.999447755496298 0.669789898558794 0.997441380282541 1 1 1 - 29 0.164749064031846 0.830942271573943 0.998176152849113 1 1 1 - 29 0.168109724042843 0.666157807257185 0.254502473481831 1 1 1 - 29 0.998034582132289 0.832754498164110 0.252584832341709 1 1 1 - 29 0.998557774210723 0.665558460058238 0.502593738878186 1 1 1 - 29 0.170142168731130 0.834062679092777 0.498465344026345 1 1 1 - 29 0.163027089449197 0.665374935016048 0.753875200775397 1 1 1 - 29 0.999072419150901 0.835125569297612 0.745881035958308 1 1 1 - 29 0.334877061019741 0.003439149104363 0.002028029191316 1 1 1 - 29 0.502888010723652 0.164119628229251 0.994331865506853 1 1 1 - 29 0.502644178158030 0.996665098852243 0.246150505451278 1 1 1 - 29 0.330290045814645 0.168317966028000 0.253124170845497 1 1 1 - 29 0.334382202878319 0.999842176848141 0.500639085288809 1 1 1 - 29 0.503423593883418 0.168572425146730 0.497813345026073 1 1 1 - 29 0.502735394885050 0.998002882600584 0.745555871774642 1 1 1 - 29 0.334178064091554 0.163605880008749 0.751870905912121 1 1 1 - 29 0.330660569371454 0.329531331275844 0.004839146049610 1 1 1 - 29 0.500564800572648 0.498513168225357 0.003075271838190 1 1 1 - 29 0.501782243617040 0.332918653723612 0.245003471727644 1 1 1 - 29 0.332778825715310 0.500590292216307 0.253054873854083 1 1 1 - 29 0.334950735928935 0.336327051131073 0.497225835050589 1 1 1 - 29 0.497610466832241 0.496329842502351 0.504074511079693 1 1 1 - 29 0.502187660443899 0.335674512471344 0.750539053609685 1 1 1 - 29 0.335866951037062 0.499126781969218 0.753230992088735 1 1 1 - 29 0.336286838379801 0.669080827579210 0.004717682312102 1 1 1 - 29 0.501623329164236 0.833430379161118 0.005197338271680 1 1 1 - 29 0.497719604151948 0.667483545043499 0.252106395893295 1 1 1 - 29 0.334486061867379 0.834756326655628 0.255128312055768 1 1 1 - 29 0.335596064916164 0.664256685721780 0.502805066961181 1 1 1 - 29 0.497971013636932 0.835723388969617 0.497231484152815 1 1 1 - 29 0.497083154262187 0.664074165960500 0.754055907350036 1 1 1 - 29 0.336294720724003 0.833980499433785 0.751037265472870 1 1 1 - 29 0.664055387497287 0.000683916375621 0.995326889067019 1 1 1 - 29 0.833059996830018 0.165896532776496 0.003387748793946 1 1 1 - 29 0.832081174442740 0.001692048087073 0.245345222313443 1 1 1 - 29 0.663375915692028 0.166885901430336 0.248414557608413 1 1 1 - 29 0.668279162231110 0.001717167274685 0.498109575209505 1 1 1 - 29 0.832739290387118 0.166531781512355 0.500355574898424 1 1 1 - 29 0.829689265589878 0.996875971047062 0.747990122078393 1 1 1 - 29 0.666911280453022 0.169569349969185 0.754091329408844 1 1 1 - 29 0.669112655642586 0.330804976744850 0.001258073581502 1 1 1 - 29 0.836609683469802 0.499128324942693 0.002483671227422 1 1 1 - 29 0.829669775571378 0.331011380823031 0.246810537574625 1 1 1 - 29 0.664445500923313 0.501618685725279 0.246554380983887 1 1 1 - 29 0.663610803249815 0.335592175012619 0.505134215825926 1 1 1 - 29 0.834935216560321 0.499672365517857 0.498045780916053 1 1 1 - 29 0.835628316916274 0.336199625769544 0.751293101541932 1 1 1 - 29 0.665391880385158 0.502179339692045 0.745097507853908 1 1 1 - 29 0.669449770856509 0.666298983033163 0.996094839083010 1 1 1 - 29 0.834038393944759 0.833953891719489 0.003858009660668 1 1 1 - 29 0.832604959582532 0.669457316022291 0.249155662803907 1 1 1 - 29 0.663969588567660 0.835941950352339 0.252841819109952 1 1 1 - 29 0.669961670512719 0.664398180430145 0.498576572949809 1 1 1 - 29 0.836155499445803 0.829936724653654 0.499607580709918 1 1 1 - 29 0.832404035620325 0.668469042677067 0.753070963249398 1 1 1 - 29 0.667259245769536 0.835927126106050 0.754140594586743 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001217767561700 -0.000661948166060 0.003402917831442 1 1 1 - 29 0.165595319836978 0.169948322220373 -0.003166435285615 1 1 1 - 29 0.163467717773693 -0.001801183245276 0.250509994028428 1 1 1 - 29 0.002554793897125 0.164378424252442 0.253855651820081 1 1 1 - 29 -0.002738949971291 0.001031206691149 0.494334422128438 1 1 1 - 29 0.164470174121360 0.164701567179077 0.498039919813605 1 1 1 - 29 0.169239244305896 -0.001449261011932 0.745707139227409 1 1 1 - 29 0.001764587614110 0.167537188809736 0.745423955966596 1 1 1 - 29 -0.001232764109977 0.331043447865963 0.000776436532173 1 1 1 - 29 0.163152953258445 0.496911816693328 0.004712247519533 1 1 1 - 29 0.170076754046925 0.333577441340063 0.254963437745302 1 1 1 - 29 0.001795714730632 0.502704952026102 0.251551762732409 1 1 1 - 29 0.000612902846596 0.334085653366190 0.504575562202245 1 1 1 - 29 0.165111878209429 0.498412842100048 0.503417405961452 1 1 1 - 29 0.169834459053354 0.333885504370405 0.747316843320974 1 1 1 - 29 -0.003033398408683 0.496492672932890 0.750030715331779 1 1 1 - 29 -0.000552244503701 0.669789898558794 -0.002558619717459 1 1 1 - 29 0.164749064031846 0.830942271573943 -0.001823847150887 1 1 1 - 29 0.168109724042842 0.666157807257185 0.254502473481832 1 1 1 - 29 -0.001965417867711 0.832754498164109 0.252584832341709 1 1 1 - 29 -0.001442225789276 0.665558460058238 0.502593738878186 1 1 1 - 29 0.170142168731130 0.834062679092777 0.498465344026345 1 1 1 - 29 0.163027089449196 0.665374935016048 0.753875200775397 1 1 1 - 29 -0.000927580849099 0.835125569297612 0.745881035958308 1 1 1 - 29 0.334877061019741 0.003439149104363 0.002028029191316 1 1 1 - 29 0.502888010723653 0.164119628229251 -0.005668134493147 1 1 1 - 29 0.502644178158030 -0.003334901147757 0.246150505451278 1 1 1 - 29 0.330290045814645 0.168317966028000 0.253124170845497 1 1 1 - 29 0.334382202878319 -0.000157823151859 0.500639085288809 1 1 1 - 29 0.503423593883418 0.168572425146729 0.497813345026073 1 1 1 - 29 0.502735394885050 -0.001997117399416 0.745555871774643 1 1 1 - 29 0.334178064091554 0.163605880008749 0.751870905912121 1 1 1 - 29 0.330660569371454 0.329531331275844 0.004839146049610 1 1 1 - 29 0.500564800572648 0.498513168225357 0.003075271838190 1 1 1 - 29 0.501782243617041 0.332918653723612 0.245003471727645 1 1 1 - 29 0.332778825715310 0.500590292216308 0.253054873854083 1 1 1 - 29 0.334950735928935 0.336327051131073 0.497225835050589 1 1 1 - 29 0.497610466832241 0.496329842502352 0.504074511079693 1 1 1 - 29 0.502187660443899 0.335674512471344 0.750539053609685 1 1 1 - 29 0.335866951037061 0.499126781969218 0.753230992088735 1 1 1 - 29 0.336286838379801 0.669080827579210 0.004717682312102 1 1 1 - 29 0.501623329164236 0.833430379161118 0.005197338271680 1 1 1 - 29 0.497719604151948 0.667483545043500 0.252106395893295 1 1 1 - 29 0.334486061867379 0.834756326655628 0.255128312055768 1 1 1 - 29 0.335596064916164 0.664256685721780 0.502805066961182 1 1 1 - 29 0.497971013636932 0.835723388969618 0.497231484152815 1 1 1 - 29 0.497083154262188 0.664074165960501 0.754055907350036 1 1 1 - 29 0.336294720724003 0.833980499433785 0.751037265472870 1 1 1 - 29 0.664055387497287 0.000683916375621 -0.004673110932981 1 1 1 - 29 0.833059996830018 0.165896532776495 0.003387748793945 1 1 1 - 29 0.832081174442740 0.001692048087073 0.245345222313443 1 1 1 - 29 0.663375915692028 0.166885901430337 0.248414557608413 1 1 1 - 29 0.668279162231110 0.001717167274685 0.498109575209505 1 1 1 - 29 0.832739290387118 0.166531781512355 0.500355574898425 1 1 1 - 29 0.829689265589878 -0.003124028952938 0.747990122078393 1 1 1 - 29 0.666911280453023 0.169569349969185 0.754091329408844 1 1 1 - 29 0.669112655642586 0.330804976744849 0.001258073581502 1 1 1 - 29 0.836609683469802 0.499128324942693 0.002483671227422 1 1 1 - 29 0.829669775571378 0.331011380823031 0.246810537574625 1 1 1 - 29 0.664445500923313 0.501618685725279 0.246554380983887 1 1 1 - 29 0.663610803249815 0.335592175012619 0.505134215825926 1 1 1 - 29 0.834935216560321 0.499672365517856 0.498045780916054 1 1 1 - 29 0.835628316916274 0.336199625769544 0.751293101541931 1 1 1 - 29 0.665391880385158 0.502179339692045 0.745097507853908 1 1 1 - 29 0.669449770856509 0.666298983033163 -0.003905160916990 1 1 1 - 29 0.834038393944759 0.833953891719489 0.003858009660668 1 1 1 - 29 0.832604959582532 0.669457316022291 0.249155662803907 1 1 1 - 29 0.663969588567660 0.835941950352339 0.252841819109952 1 1 1 - 29 0.669961670512719 0.664398180430145 0.498576572949809 1 1 1 - 29 0.836155499445803 0.829936724653654 0.499607580709918 1 1 1 - 29 0.832404035620325 0.668469042677067 0.753070963249398 1 1 1 - 29 0.667259245769536 0.835927126106050 0.754140594586744 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.167195388339375 -0.096407781256449 0.406433258132274 - 29 0.061364827850473 0.391444323268996 -0.159523924234732 - 29 -0.364382900398412 -0.044528987761900 0.173010661153184 - 29 0.239972596210928 -0.404337621807326 0.248864033121017 - 29 -0.066417104325663 0.208383287071540 -0.384831173833207 - 29 -0.317696450292099 -0.129323209160052 -0.215986034498004 - 29 0.284479089326808 -0.072257527031801 -0.289332679961642 - 29 0.226305124118138 0.260169034777967 -0.275638516563360 - 29 -0.158481216494458 -0.026752388453811 -0.142679977075925 - 29 -0.271445385596825 -0.232522503364305 0.242942483384740 - 29 0.503657342383039 0.005910237757722 0.096950560963632 - 29 0.194975970972723 0.260438284911016 0.012295118318594 - 29 0.099945099480817 0.116262279180596 0.468073554119781 - 29 -0.152709312308730 -0.247530429066764 -0.007532776347309 - 29 0.094124204431302 0.075507973324234 -0.129784960704519 - 29 -0.289524837723530 -0.353391503202610 -0.154522748482261 - 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29 0.103065854645344 0.123763110427700 -0.261935021847047 - 29 -0.226857532040497 0.075516128640135 -0.079907309332211 - 29 0.035057285654709 0.120894584951910 -0.067316941042513 - 29 0.094505440401751 -0.192371205913034 -0.002648770031362 - 29 -0.376077704498482 -0.356477041454612 -0.105984931236189 - 29 -0.178104530528693 0.170899192981516 0.340052970512396 - 29 0.133284423235791 -0.381292463830333 0.209905510384702 - 29 0.251773724939903 -0.140673131133430 0.029877839299764 - 29 -0.323536726763241 -0.177413404066548 -0.408058448619980 - 29 -0.197206939307147 0.105030958284124 -0.202441354908552 - 29 -0.413388244721466 0.110333135041203 0.368733341516933 - 29 0.183247054286572 0.036526246549268 0.089457945083842 - 29 0.341101706392169 0.308289698750692 0.041881062305426 - 29 -0.244326885634916 0.129738820237395 -0.401974225027277 - 29 0.275058136946094 -0.034780097710624 -0.276414180928922 - 29 0.150291364093933 -0.079567843290008 0.169354642874893 - 29 -0.012825859243562 0.284241226121796 0.043139933781056 - 29 -0.380365122167292 0.302035040943513 0.087073080324204 - 29 0.434584219794081 -0.260513420622736 -0.098421250869718 - 29 0.402368095579972 -0.330284014965992 0.017807577901336 - 29 -0.120502264385681 0.167867662357741 0.118144356244260 - 29 0.155981538935911 0.429131516495773 0.377586943212783 - Velocity (bohr/fs) - 29 -0.001781613654659 -0.000962234075985 0.003226865221990 - 29 -0.001766650964217 0.004860746401500 -0.003214302040943 - 29 -0.004755377201325 -0.002826562031733 0.000376516033806 - 29 0.003846491736289 -0.003265312995858 0.003867614344390 - 29 -0.004295972453004 0.001447801847841 -0.005655224258152 - 29 -0.003196142164994 -0.003005192316950 -0.001878975088081 - 29 0.003831953233481 -0.002241216915079 -0.004288854344067 - 29 0.002593529064281 0.001140054374024 -0.004602498984416 - 29 -0.001813629323651 -0.003630093367122 0.000960101291788 - 29 -0.005336502117924 -0.004692069439635 0.004775896262426 - 29 0.004960619267167 0.000381353167031 0.005185696048715 - 29 0.002672330621186 0.004059927753618 0.001639073035617 - 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29 0.005127925836475 0.002903152986904 -0.002204735544236 - 29 0.004192990225764 -0.003010873617274 -0.004632457034906 - 29 0.001414030507018 -0.004573366163691 0.001704054361638 - 29 -0.003941822484975 -0.005789824302484 0.004860167628562 - 29 0.000850396672342 -0.002301420154496 0.003166332813985 - 29 0.002677192004448 -0.000678369338192 -0.005154913041712 - 29 -0.000822695561672 0.000915233725349 0.003049188938773 - 29 0.002558469968040 0.004379391867126 -0.002680234251067 - 29 -0.003565134137652 -0.005463092376887 0.003975872808246 - 29 0.003184631261975 0.003450140185882 0.000818571297157 - 29 0.003671073852541 -0.001361124956890 0.003621709806243 - 29 0.004341402182643 0.003646250779179 0.004869403380450 - 29 0.002465189058030 0.000083079030330 0.005198657997467 - 29 -0.003322329666994 0.001179378804596 0.002282376002175 - 29 0.001633875396444 0.002235714489579 0.005114147649578 - 29 0.003365295711306 -0.003717844324309 0.003061733886750 - 29 -0.002898817548216 0.003484933299285 -0.002633399783639 - 29 -0.004274363431678 -0.003815428178087 0.004137285255741 - 29 0.004546895651832 0.000921342517725 0.001200380052382 - 29 -0.003869476036442 0.001037115071700 -0.004731097898712 - 29 -0.000302934914346 -0.001296069845337 0.003283447883772 - 29 -0.002094992202019 0.002579614733130 -0.004703074315280 - 29 -0.005030188120973 0.000280567799146 -0.001604586851546 - 29 0.002543700159193 0.002623735823207 -0.001944657883612 - 29 -0.001039571334571 -0.000032189014921 0.000380338411310 - 29 -0.005452843496070 -0.004635976190700 -0.002031679962874 - 29 0.000559406392222 0.004468919865830 0.004031760785482 - 29 0.003779095344085 -0.003672046763258 0.001136881012073 - 29 0.004979592905849 -0.001255727522525 0.002604683571549 - 29 -0.005528576461055 -0.003534343408410 -0.003003373514306 - 29 -0.003355126304300 0.002482562501830 -0.003472246871734 - 29 -0.004478820944494 0.003492611211325 0.005106710647439 - 29 0.002381664772853 -0.000552497915700 -0.002161474985674 - 29 0.003342117640783 0.004278660001489 0.001334660013293 - 29 -0.001796143308696 0.003346329565097 -0.004824751290999 - 29 0.004179324099778 -0.000548826614946 -0.003882825901720 - 29 0.000984801771499 0.001061324533886 0.003943876129331 - 29 -0.001147632869371 0.004184439969572 -0.000937592795636 - 29 -0.003944076996989 0.003873229302783 0.002935174468789 - 29 0.004836267611771 -0.003362801319882 -0.001412716577684 - 29 0.004118714394629 -0.005105854977753 -0.000439052993999 - 29 -0.001369399281319 0.002714975132490 0.003154202439440 - 29 0.000794573149335 0.003727839425225 0.004040128195890 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459092E+06 - 29 0.1661433448E+03 -0.1678734734E+04 0.1900027337E+02 - 29 0.1661626234E+03 -0.1678414115E+04 0.1899999363E+02 - 29 0.1661638955E+03 -0.1678456043E+04 0.1900010622E+02 - 29 0.1661670974E+03 -0.1678263865E+04 0.1899989390E+02 - 29 0.1661773481E+03 -0.1678151405E+04 0.1899919637E+02 - 29 0.1661801650E+03 -0.1678461378E+04 0.1900113620E+02 - 29 0.1661437175E+03 -0.1678453758E+04 0.1899960416E+02 - 29 0.1661449736E+03 -0.1678603769E+04 0.1899877701E+02 - 29 0.1661666195E+03 -0.1678697722E+04 0.1900099044E+02 - 29 0.1661316843E+03 -0.1678187475E+04 0.1899626445E+02 - 29 0.1661805468E+03 -0.1678110495E+04 0.1900018522E+02 - 29 0.1661524867E+03 -0.1678591170E+04 0.1900012208E+02 - 29 0.1661685455E+03 -0.1678482226E+04 0.1900086796E+02 - 29 0.1661682059E+03 -0.1678488306E+04 0.1900105430E+02 - 29 0.1661654575E+03 -0.1678493747E+04 0.1900010783E+02 - 29 0.1661844869E+03 -0.1678148177E+04 0.1899998513E+02 - 29 0.1661714942E+03 -0.1678451419E+04 0.1900037404E+02 - 29 0.1661346918E+03 -0.1678629273E+04 0.1900058334E+02 - 29 0.1661488096E+03 -0.1678642964E+04 0.1899935937E+02 - 29 0.1661818867E+03 -0.1678562584E+04 0.1900068749E+02 - 29 0.1661697386E+03 -0.1678613477E+04 0.1900081838E+02 - 29 0.1661599789E+03 -0.1678541140E+04 0.1899875193E+02 - 29 0.1661273631E+03 -0.1678451500E+04 0.1899809811E+02 - 29 0.1661560234E+03 -0.1678504319E+04 0.1900099836E+02 - 29 0.1661393423E+03 -0.1678603879E+04 0.1899810531E+02 - 29 0.1661658580E+03 -0.1677995809E+04 0.1899894577E+02 - 29 0.1661808913E+03 -0.1678028065E+04 0.1899975012E+02 - 29 0.1661502921E+03 -0.1678518865E+04 0.1899906266E+02 - 29 0.1661738881E+03 -0.1678698436E+04 0.1900309055E+02 - 29 0.1661330782E+03 -0.1678490145E+04 0.1899849931E+02 - 29 0.1661736284E+03 -0.1678240260E+04 0.1899969169E+02 - 29 0.1661425608E+03 -0.1678651087E+04 0.1899993565E+02 - 29 0.1661477961E+03 -0.1678012751E+04 0.1899835784E+02 - 29 0.1661586116E+03 -0.1678638236E+04 0.1900211855E+02 - 29 0.1661624346E+03 -0.1678451947E+04 0.1900023411E+02 - 29 0.1661795667E+03 -0.1678680552E+04 0.1900116814E+02 - 29 0.1661765615E+03 -0.1678425811E+04 0.1899945419E+02 - 29 0.1661988048E+03 -0.1677972206E+04 0.1899946940E+02 - 29 0.1661762621E+03 -0.1678501667E+04 0.1900116836E+02 - 29 0.1661570662E+03 -0.1678524282E+04 0.1900139218E+02 - 29 0.1661454053E+03 -0.1678219293E+04 0.1899926651E+02 - 29 0.1661808641E+03 -0.1678368152E+04 0.1900053487E+02 - 29 0.1661657907E+03 -0.1678645937E+04 0.1900037022E+02 - 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29 0.1661603147E+03 -0.1678747130E+04 0.1900084605E+02 - 29 0.1661660350E+03 -0.1678395334E+04 0.1900063593E+02 - 29 0.1661697756E+03 -0.1678391400E+04 0.1899917396E+02 - 29 0.1661484305E+03 -0.1678491396E+04 0.1899945222E+02 - 29 0.1661796805E+03 -0.1678557603E+04 0.1900070713E+02 - 29 0.1661656906E+03 -0.1678485736E+04 0.1900172885E+02 - 29 0.1661595874E+03 -0.1678354820E+04 0.1899912112E+02 - 29 0.1661319718E+03 -0.1678556151E+04 0.1899844604E+02 - 29 0.1661684846E+03 -0.1678202488E+04 0.1900016513E+02 - 29 0.1661777711E+03 -0.1678598569E+04 0.1900007406E+02 - 29 0.1661562516E+03 -0.1678461412E+04 0.1899982192E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1100000000E+02, Etot,Ep,Ek (eV) = -0.3576802899E+06 -0.3576821912E+06 0.1901360532E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1100000000E+02 0.20430E+03 0.30000E+03 0.41017E+03 0.10000E+03 0.45118E+04 - TOTAL MOMENTUM - 0.50224E+00 -0.47108E+00 0.21040E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.4983442094E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734159E+03 -0.360488E+00 -0.235960E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.360495E+00 0.734153E+03 -0.270405E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.235967E+00 -0.270410E+00 0.734249E+03 - Pressure Internal(Hartree/bohr^3) - -0.4677250582E-02 0.2296651714E-05 0.1503298397E-05 - 0.2296651714E-05 -0.4677211946E-02 0.1722737916E-05 - 0.1503298397E-05 0.1722737916E-05 -0.4677823471E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998698951214426 0.999293115044166 0.003628090675964 1 1 1 - 29 0.165511150642248 0.170175989191923 0.996606696966768 1 1 1 - 29 0.163244856259467 0.998065147109078 0.250534951138923 1 1 1 - 29 0.002735443065013 0.164226471929453 0.254128034207338 1 1 1 - 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29 -0.273223568072912 -0.437567601869019 0.396971705923134 - 29 0.333653921901868 0.319508875874913 -0.279947200563907 - 29 0.413525157646575 -0.032036755557408 -0.210717362652187 - 29 0.404354733470542 0.220643219634465 0.158813352447175 - 29 0.139305583589694 0.083897547258082 0.369985624188933 - 29 -0.349513214575327 0.139314660087055 -0.054094570290090 - 29 0.224176317667331 0.039832989355094 0.386058912803908 - 29 0.269343975743580 -0.142731913957284 -0.089471132159095 - 29 -0.371213046477268 0.355364800804182 -0.341349221040129 - 29 -0.412386629925297 -0.345222898138373 0.182161717270530 - 29 0.191670932218146 0.119332638796017 -0.111609525349344 - 29 -0.333906388506967 0.060087191269403 -0.267853086517800 - 29 -0.147353608246583 0.078117562890031 0.354945001159296 - 29 0.108053351481127 0.131660043155920 -0.281542779832466 - 29 -0.246267576946667 0.083561567279248 -0.084237869843008 - 29 0.039659983548279 0.127864120985163 -0.070772324807186 - 29 0.098945225034639 -0.204144682772620 -0.003184384602661 - 29 -0.403089452550747 -0.380267312511423 -0.112970490560791 - 29 -0.192267867742536 0.184983271425252 0.367029300823747 - 29 0.145222067405253 -0.408823321622950 0.222594285738495 - 29 0.268422640234084 -0.151600264355920 0.029200606343083 - 29 -0.344825494383691 -0.190249873355758 -0.435071706244598 - 29 -0.211935193039760 0.111266110493888 -0.215278792280697 - 29 -0.444990161614530 0.119701457907238 0.394213695649815 - 29 0.194204312672865 0.038924985888822 0.094441070077454 - 29 0.365584226016593 0.332250081868417 0.045671195706949 - 29 -0.260087192097187 0.136215557671317 -0.429271197129059 - 29 0.293464516235301 -0.034964715635248 -0.293551598371693 - 29 0.159554982883050 -0.084386055277108 0.183102856036190 - 29 -0.015447687583981 0.307147041023497 0.045610738035805 - 29 -0.410515043234157 0.325260626344311 0.092420313753649 - 29 0.457642496338968 -0.275886877496016 -0.099724480359666 - 29 0.430761057366089 -0.352726378136027 0.017609047679292 - 29 -0.130691649683679 0.179351065028086 0.128402933283394 - 29 0.163930199566060 0.457927931960847 0.400931218570649 - Velocity (bohr/fs) - 29 -0.001640185702015 -0.000884331653311 0.002941074559781 - 29 -0.001691979106489 0.004493026536648 -0.003000104670010 - 29 -0.004400993198422 -0.002665948520098 0.000307152091070 - 29 0.003575401292378 -0.002977562749848 0.003592636531058 - 29 -0.004051912903714 0.001311869206527 -0.005247856287795 - 29 -0.002937165746318 -0.002810745558731 -0.001718035747366 - 29 0.003549438563247 -0.002102908228480 -0.003980651606744 - 29 0.002392643820174 0.001005776222802 -0.004281922835052 - 29 -0.001673537698135 -0.003432229376510 0.000950734293906 - 29 -0.004979029601007 -0.004379651069600 0.004455777351484 - 29 0.004554965016218 0.000359784791148 0.004886119954762 - 29 0.002476199489983 0.003772821068239 0.001550059093944 - 29 0.000802525933580 0.000998377900982 0.004050013255324 - 29 -0.002167265408298 -0.002105806939399 0.003448873970295 - 29 0.004673630453693 0.000744448589703 -0.002552359221713 - 29 -0.004245036369357 -0.004881325298846 0.000211178881443 - 29 -0.000840463340358 0.004411720197139 -0.002336585957561 - 29 -0.002602606390626 -0.003280016066925 -0.001657534937785 - 29 0.002083913144511 -0.000635881393250 0.004350470276225 - 29 -0.002672978714817 -0.000961403306534 0.002526400739686 - 29 -0.001938684951736 -0.001616329187042 0.002579672844631 - 29 0.004908664802894 0.000875326775308 -0.001312640165431 - 29 -0.005055663318902 -0.001985680701263 0.003696453767290 - 29 -0.001258904825969 0.002767629417866 -0.004004815384621 - 29 0.002093516765895 0.004796509034196 0.002042426265003 - 29 0.003944845227296 -0.003545105674928 -0.005385850938786 - 29 0.003621882504472 -0.004391758218980 -0.003574795044709 - 29 -0.004164842437428 0.002106034174004 0.003075431759048 - 29 0.001640040170267 0.000038463018141 0.000462170199141 - 29 0.004759788915357 0.002709600828209 -0.002051962579041 - 29 0.003922631987540 -0.002798572777113 -0.004360928727886 - 29 0.001360277896593 -0.004241963373746 0.001530990094876 - 29 -0.003638135678578 -0.005402852369197 0.004520830408192 - 29 0.000789606284179 -0.002158448931579 0.002968203890236 - 29 0.002486288804479 -0.000648320843450 -0.004835359572343 - 29 -0.000760985924241 0.000859318197657 0.002827857268448 - 29 0.002419765290247 0.004031789911139 -0.002458802218342 - 29 -0.003304351108735 -0.005058978680130 0.003660515089512 - 29 0.002927244816875 0.003183128057342 0.000851457735839 - 29 0.003366803917193 -0.001281014317136 0.003489594447768 - 29 0.004004285299107 0.003395321560937 0.004571177759845 - 29 0.002298384030866 0.000056231165489 0.004826593728093 - 29 -0.003053593598027 0.001080003905486 0.002177448280618 - 29 0.001487599843736 0.002108055005924 0.004742089831674 - 29 0.003116196836323 -0.003484849322654 0.002926025196237 - 29 -0.002646113544274 0.003205881474682 -0.002402814717194 - 29 -0.003938632323658 -0.003521968962715 0.003870975216414 - 29 0.004256976972680 0.000840408149528 0.001167942381908 - 29 -0.003577100001982 0.000966663904791 -0.004411246374133 - 29 -0.000247114425725 -0.001249376976261 0.003015376537057 - 29 -0.002014788813553 0.002408855922958 -0.004380883103001 - 29 -0.004700697325939 0.000243652289206 -0.001497634854648 - 29 0.002400067906421 0.002451597810910 -0.001823539236996 - 29 -0.001012163651004 0.000024892769837 0.000361238000096 - 29 -0.005058465133839 -0.004290297569010 -0.001894707031122 - 29 0.000581858507901 0.004185197991716 0.003721864217658 - 29 0.003542304198589 -0.003369385188924 0.001016927922022 - 29 0.004646175172485 -0.001149142069457 0.002460042957589 - 29 -0.005145712851620 -0.003297912123248 -0.002728318615153 - 29 -0.003122284304176 0.002322351770689 -0.003232073769467 - 29 -0.004124378107692 0.003277592893172 0.004732722629543 - 29 0.002204222780331 -0.000534109035074 -0.002073987545322 - 29 0.003068387661399 0.003965131747191 0.001252542589480 - 29 -0.001631622834794 0.003133952604213 -0.004455985473040 - 29 0.003881058632311 -0.000510344975164 -0.003599884109836 - 29 0.000889947505211 0.001028656881834 0.003688125182463 - 29 -0.001083590282759 0.003882712123126 -0.000900897541740 - 29 -0.003627064537511 0.003582780586536 0.002756405743848 - 29 0.004458379221695 -0.003111778501600 -0.001311061189369 - 29 0.003786655034495 -0.004743079524237 -0.000421011196196 - 29 -0.001262600844700 0.002524304014335 0.002954596991702 - 29 0.000708273455891 0.003408712655532 0.003719813352785 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459075E+06 - 29 0.1661401767E+03 -0.1678612224E+04 0.1900003609E+02 - 29 0.1661637604E+03 -0.1678456276E+04 0.1900000758E+02 - 29 0.1661650126E+03 -0.1678443533E+04 0.1900023011E+02 - 29 0.1661717233E+03 -0.1678350002E+04 0.1900040389E+02 - 29 0.1661844842E+03 -0.1678317313E+04 0.1899992232E+02 - 29 0.1661807338E+03 -0.1678384517E+04 0.1900093983E+02 - 29 0.1661457391E+03 -0.1678518182E+04 0.1900009806E+02 - 29 0.1661456937E+03 -0.1678606826E+04 0.1899890797E+02 - 29 0.1661628705E+03 -0.1678557119E+04 0.1900018258E+02 - 29 0.1661378758E+03 -0.1678535535E+04 0.1899694912E+02 - 29 0.1661860062E+03 -0.1678248337E+04 0.1900053594E+02 - 29 0.1661522258E+03 -0.1678545255E+04 0.1900004652E+02 - 29 0.1661691308E+03 -0.1678415053E+04 0.1900085795E+02 - 29 0.1661675767E+03 -0.1678402442E+04 0.1900092691E+02 - 29 0.1661644277E+03 -0.1678460619E+04 0.1899977011E+02 - 29 0.1661919966E+03 -0.1678288968E+04 0.1900070567E+02 - 29 0.1661731173E+03 -0.1678423568E+04 0.1900044426E+02 - 29 0.1661325984E+03 -0.1678591474E+04 0.1900062289E+02 - 29 0.1661472313E+03 -0.1678587611E+04 0.1899926850E+02 - 29 0.1661822506E+03 -0.1678443741E+04 0.1900065956E+02 - 29 0.1661684152E+03 -0.1678463097E+04 0.1900063733E+02 - 29 0.1661617847E+03 -0.1678541529E+04 0.1899891441E+02 - 29 0.1661295267E+03 -0.1678607809E+04 0.1899837210E+02 - 29 0.1661549933E+03 -0.1678459176E+04 0.1900104175E+02 - 29 0.1661383970E+03 -0.1678653698E+04 0.1899783386E+02 - 29 0.1661729389E+03 -0.1678255679E+04 0.1899942652E+02 - 29 0.1661885538E+03 -0.1678207956E+04 0.1900024844E+02 - 29 0.1661504319E+03 -0.1678563416E+04 0.1899866666E+02 - 29 0.1661691381E+03 -0.1678443336E+04 0.1900228785E+02 - 29 0.1661330110E+03 -0.1678558171E+04 0.1899854391E+02 - 29 0.1661772859E+03 -0.1678323568E+04 0.1899985377E+02 - 29 0.1661400119E+03 -0.1678616567E+04 0.1899957786E+02 - 29 0.1661548714E+03 -0.1678331932E+04 0.1899910954E+02 - 29 0.1661546192E+03 -0.1678476266E+04 0.1900145029E+02 - 29 0.1661612274E+03 -0.1678442023E+04 0.1899984066E+02 - 29 0.1661751538E+03 -0.1678497201E+04 0.1900028783E+02 - 29 0.1661793086E+03 -0.1678435963E+04 0.1899923721E+02 - 29 0.1662089901E+03 -0.1678193472E+04 0.1900014901E+02 - 29 0.1661742753E+03 -0.1678415576E+04 0.1900038544E+02 - 29 0.1661545501E+03 -0.1678470367E+04 0.1900066764E+02 - 29 0.1661502216E+03 -0.1678423198E+04 0.1899992729E+02 - 29 0.1661819374E+03 -0.1678369260E+04 0.1900030315E+02 - 29 0.1661632581E+03 -0.1678510445E+04 0.1899977155E+02 - 29 0.1661808024E+03 -0.1678342487E+04 0.1900088836E+02 - 29 0.1661638983E+03 -0.1678480151E+04 0.1899974917E+02 - 29 0.1661724579E+03 -0.1678403747E+04 0.1900059583E+02 - 29 0.1661506684E+03 -0.1678412866E+04 0.1899944096E+02 - 29 0.1661514016E+03 -0.1678587814E+04 0.1899977146E+02 - 29 0.1661988109E+03 -0.1678233501E+04 0.1900065020E+02 - 29 0.1661633359E+03 -0.1678530298E+04 0.1900023511E+02 - 29 0.1661717437E+03 -0.1678448420E+04 0.1899909329E+02 - 29 0.1661818356E+03 -0.1678356100E+04 0.1900112079E+02 - 29 0.1661563068E+03 -0.1678473762E+04 0.1900056440E+02 - 29 0.1661326462E+03 -0.1678695281E+04 0.1900020480E+02 - 29 0.1661423084E+03 -0.1678403531E+04 0.1899941938E+02 - 29 0.1661705468E+03 -0.1678362305E+04 0.1900056968E+02 - 29 0.1661827110E+03 -0.1678313237E+04 0.1900081493E+02 - 29 0.1661474953E+03 -0.1678479827E+04 0.1899985945E+02 - 29 0.1661429036E+03 -0.1678518825E+04 0.1899867112E+02 - 29 0.1661376924E+03 -0.1678531441E+04 0.1900049734E+02 - 29 0.1661665881E+03 -0.1678345693E+04 0.1899899085E+02 - 29 0.1661561648E+03 -0.1678568212E+04 0.1900031220E+02 - 29 0.1661680243E+03 -0.1678387694E+04 0.1900087164E+02 - 29 0.1661726467E+03 -0.1678456707E+04 0.1899930980E+02 - 29 0.1661493373E+03 -0.1678502968E+04 0.1899969569E+02 - 29 0.1661792405E+03 -0.1678426642E+04 0.1900051841E+02 - 29 0.1661656855E+03 -0.1678380628E+04 0.1900187404E+02 - 29 0.1661626950E+03 -0.1678423624E+04 0.1899936970E+02 - 29 0.1661325714E+03 -0.1678617423E+04 0.1899848574E+02 - 29 0.1661737917E+03 -0.1678303594E+04 0.1900077913E+02 - 29 0.1661772268E+03 -0.1678491252E+04 0.1899988536E+02 - 29 0.1661572320E+03 -0.1678478315E+04 0.1899966768E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1200000000E+02, Etot,Ep,Ek (eV) = -0.3576804635E+06 -0.3576821119E+06 0.1648344267E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1200000000E+02 0.17711E+03 0.30000E+03 0.39075E+03 0.10000E+03 0.46889E+04 - TOTAL MOMENTUM - 0.47753E+00 -0.44778E+00 0.20018E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.4478091236E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734103E+03 -0.376708E+00 -0.222195E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.376699E+00 0.734106E+03 -0.258426E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.222202E+00 -0.258429E+00 0.734216E+03 - Pressure Internal(Hartree/bohr^3) - -0.4676891433E-02 0.2399940044E-05 0.1415604057E-05 - 0.2399940044E-05 -0.4676909010E-02 0.1646414350E-05 - 0.1415604057E-05 0.1646414350E-05 -0.4677613269E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998622287673073 0.999251815123976 0.003833121691346 1 1 1 - 29 0.165430324372975 0.170386465336532 0.996394726261663 1 1 1 - 29 0.163038549403904 0.997938843442173 0.250554922510338 1 1 1 - 29 0.002903453637054 0.164088063487568 0.254381162503839 1 1 1 - 29 0.996865922661542 0.001159135261668 0.493566795199797 1 1 1 - 29 0.164183752720937 0.164427473801753 0.497788615198592 1 1 1 - 29 0.169585372257741 0.998345671255503 0.745124871878743 1 1 1 - 29 0.001997909276174 0.167635268339163 0.744797620355578 1 1 1 - 29 0.998604038763078 0.330708749714922 0.000915504602250 1 1 1 - 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29 0.000608841305462 0.003928264317167 0.003434772802582 - 29 0.003328115643256 -0.003087910349380 0.000903551181411 - 29 0.004343076774036 -0.001049627394046 0.002332378576474 - 29 -0.004796665049679 -0.003082962918417 -0.002470627367631 - 29 -0.002909278078567 0.002177423254108 -0.003012854206328 - 29 -0.003795815397489 0.003083892015633 0.004389099576712 - 29 0.002041095963561 -0.000519234307047 -0.002000154734307 - 29 0.002813635682588 0.003676631319689 0.001178473762151 - 29 -0.001477604643639 0.002942615740014 -0.004116067810090 - 29 0.003607817824374 -0.000475590705464 -0.003340633621958 - 29 0.000800687331037 0.001002890168520 0.003455835861643 - 29 -0.001026488963497 0.003605356965124 -0.000870271078538 - 29 -0.003332245413165 0.003314824092707 0.002595802547308 - 29 0.004110447177892 -0.002881521466450 -0.001219027666862 - 29 0.003478483491391 -0.004410889464743 -0.000405276275801 - 29 -0.001163482213541 0.002350027801852 0.002773797598816 - 29 0.000626960075705 0.003110996556432 0.003423883727903 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459040E+06 - 29 0.1661385071E+03 -0.1678540511E+04 0.1899917740E+02 - 29 0.1661652723E+03 -0.1678489004E+04 0.1900024185E+02 - 29 0.1661663725E+03 -0.1678448967E+04 0.1900017918E+02 - 29 0.1661749327E+03 -0.1678405406E+04 0.1900083256E+02 - 29 0.1661887884E+03 -0.1678413211E+04 0.1900069212E+02 - 29 0.1661819866E+03 -0.1678330889E+04 0.1900059310E+02 - 29 0.1661464351E+03 -0.1678556945E+04 0.1900025832E+02 - 29 0.1661455662E+03 -0.1678595139E+04 0.1899856025E+02 - 29 0.1661612942E+03 -0.1678444004E+04 0.1899929732E+02 - 29 0.1661405019E+03 -0.1678716593E+04 0.1899827686E+02 - 29 0.1661907717E+03 -0.1678353151E+04 0.1900156671E+02 - 29 0.1661523828E+03 -0.1678524771E+04 0.1899978006E+02 - 29 0.1661697989E+03 -0.1678361862E+04 0.1900040984E+02 - 29 0.1661676277E+03 -0.1678343854E+04 0.1900052543E+02 - 29 0.1661651328E+03 -0.1678468289E+04 0.1899983009E+02 - 29 0.1661970550E+03 -0.1678362611E+04 0.1900141716E+02 - 29 0.1661748995E+03 -0.1678415960E+04 0.1900031850E+02 - 29 0.1661306921E+03 -0.1678539110E+04 0.1900004913E+02 - 29 0.1661465417E+03 -0.1678570348E+04 0.1899889723E+02 - 29 0.1661822332E+03 -0.1678337849E+04 0.1899970324E+02 - 29 0.1661677926E+03 -0.1678363125E+04 0.1899974594E+02 - 29 0.1661631561E+03 -0.1678554393E+04 0.1899877332E+02 - 29 0.1661300378E+03 -0.1678685639E+04 0.1899882915E+02 - 29 0.1661539444E+03 -0.1678408380E+04 0.1900057052E+02 - 29 0.1661380528E+03 -0.1678688105E+04 0.1899787252E+02 - 29 0.1661781070E+03 -0.1678407718E+04 0.1900091753E+02 - 29 0.1661946222E+03 -0.1678327995E+04 0.1900143906E+02 - 29 0.1661511112E+03 -0.1678580407E+04 0.1899884193E+02 - 29 0.1661664241E+03 -0.1678242861E+04 0.1900087792E+02 - 29 0.1661333051E+03 -0.1678616692E+04 0.1899893128E+02 - 29 0.1661808444E+03 -0.1678403695E+04 0.1900065658E+02 - 29 0.1661386157E+03 -0.1678578519E+04 0.1899924489E+02 - 29 0.1661594021E+03 -0.1678526713E+04 0.1900083538E+02 - 29 0.1661533131E+03 -0.1678375986E+04 0.1900083930E+02 - 29 0.1661614007E+03 -0.1678431034E+04 0.1899989557E+02 - 29 0.1661735253E+03 -0.1678356629E+04 0.1899922280E+02 - 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29 0.1661447745E+03 -0.1678524983E+04 0.1900031672E+02 - 29 0.1661723084E+03 -0.1678381313E+04 0.1900083942E+02 - 29 0.1661854071E+03 -0.1678303933E+04 0.1900088898E+02 - 29 0.1661472067E+03 -0.1678475303E+04 0.1899971588E+02 - 29 0.1661454195E+03 -0.1678633628E+04 0.1899947165E+02 - 29 0.1661363516E+03 -0.1678504260E+04 0.1900026755E+02 - 29 0.1661707931E+03 -0.1678482252E+04 0.1900012903E+02 - 29 0.1661531974E+03 -0.1678411021E+04 0.1899898355E+02 - 29 0.1661701753E+03 -0.1678406534E+04 0.1900103228E+02 - 29 0.1661747162E+03 -0.1678482772E+04 0.1899952840E+02 - 29 0.1661501073E+03 -0.1678524061E+04 0.1899974893E+02 - 29 0.1661794061E+03 -0.1678339326E+04 0.1899976435E+02 - 29 0.1661654554E+03 -0.1678309145E+04 0.1900130442E+02 - 29 0.1661648438E+03 -0.1678476066E+04 0.1899973786E+02 - 29 0.1661332197E+03 -0.1678673253E+04 0.1899873198E+02 - 29 0.1661777277E+03 -0.1678380271E+04 0.1900141641E+02 - 29 0.1661773808E+03 -0.1678416438E+04 0.1899917921E+02 - 29 0.1661589366E+03 -0.1678503367E+04 0.1899983258E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1300000000E+02, Etot,Ep,Ek (eV) = -0.3576806037E+06 -0.3576820398E+06 0.1436049967E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1300000000E+02 0.15430E+03 0.30000E+03 0.37256E+03 0.10000E+03 0.48432E+04 - TOTAL MOMENTUM - 0.45639E+00 -0.42778E+00 0.19142E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.3878934440E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.734053E+03 -0.390484E+00 -0.224538E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.390497E+00 0.734046E+03 -0.273609E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.224558E+00 -0.273601E+00 0.734175E+03 - Pressure Internal(Hartree/bohr^3) - -0.4676574036E-02 0.2487773894E-05 0.1430573793E-05 - 0.2487773894E-05 -0.4676528411E-02 0.1743110036E-05 - 0.1430573793E-05 0.1743110036E-05 -0.4677349807E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998551707711651 0.999213861618971 0.004019462816080 1 1 1 - 29 0.165352275767918 0.170581180357225 0.996196188465452 1 1 1 - 29 0.162847399300211 0.997819006601364 0.250570064867289 1 1 1 - 29 0.003059956728430 0.163962260580425 0.254616723587183 1 1 1 - 29 0.996683812187618 0.001213898764468 0.493223167683409 1 1 1 - 29 0.164057796997522 0.164302982164421 0.497679206184710 1 1 1 - 29 0.169739834907399 0.998252033851059 0.744864145270241 1 1 1 - 29 0.002101282087747 0.167675093349570 0.744515934534393 1 1 1 - 29 0.998531664511043 0.330553885938724 0.000984815406139 1 1 1 - 29 0.162447874827178 0.496291423122708 0.005658658126960 1 1 1 - 29 0.170715903567980 0.333628719851032 0.256006878740318 1 1 1 - 29 0.002145020778648 0.503238076037623 0.251883504003636 1 1 1 - 29 0.000725321031331 0.334225590358011 0.505427523753565 1 1 1 - 29 0.164805790757844 0.498117680524380 0.504156402031388 1 1 1 - 29 0.170499769788666 0.333990090286705 0.746774447072553 1 1 1 - 29 0.996366910821349 0.495803549654495 0.750081124766861 1 1 1 - 29 0.999327505167153 0.670413998043065 0.996947683929267 1 1 1 - 29 0.164382769352237 0.830480114136440 0.997826067412399 1 1 1 - 29 0.168405572684139 0.666069484407585 0.255429231389425 1 1 1 - 29 0.997658521895570 0.832615615256380 0.253123759513598 1 1 1 - 29 0.998285436033746 0.665328596316975 0.503145525364399 1 1 1 - 29 0.170836689325147 0.834183445208136 0.498190868513897 1 1 1 - 29 0.162313247715949 0.665090507455101 0.754661175708845 1 1 1 - 29 0.998895400515453 0.835521978077718 0.745027342269165 1 1 1 - 29 0.335171672730118 0.004116817605258 0.002465642293225 1 1 1 - 29 0.503443565113437 0.163619134991062 0.993186888113453 1 1 1 - 29 0.503154521905472 0.996050074942006 0.245393372025931 1 1 1 - 29 0.329703211876758 0.168611424155139 0.253781228320808 1 1 1 - 29 0.334617491953741 0.999852928039875 0.500733006891435 1 1 1 - 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29 -0.003316187812382 0.001213898764468 0.493223167683409 1 1 1 - 29 0.164057796997522 0.164302982164421 0.497679206184710 1 1 1 - 29 0.169739834907398 -0.001747966148940 0.744864145270241 1 1 1 - 29 0.002101282087747 0.167675093349570 0.744515934534392 1 1 1 - 29 -0.001468335488957 0.330553885938724 0.000984815406139 1 1 1 - 29 0.162447874827178 0.496291423122708 0.005658658126960 1 1 1 - 29 0.170715903567980 0.333628719851032 0.256006878740319 1 1 1 - 29 0.002145020778648 0.503238076037623 0.251883504003636 1 1 1 - 29 0.000725321031332 0.334225590358012 0.505427523753565 1 1 1 - 29 0.164805790757845 0.498117680524380 0.504156402031388 1 1 1 - 29 0.170499769788666 0.333990090286705 0.746774447072554 1 1 1 - 29 -0.003633089178650 0.495803549654495 0.750081124766861 1 1 1 - 29 -0.000672494832847 0.670413998043064 -0.003052316070732 1 1 1 - 29 0.164382769352237 0.830480114136440 -0.002173932587602 1 1 1 - 29 0.168405572684139 0.666069484407585 0.255429231389426 1 1 1 - 29 -0.002341478104430 0.832615615256380 0.253123759513597 1 1 1 - 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29 0.670588823039719 0.663959528395487 0.498298796833026 1 1 1 - 29 0.836687220690338 0.829266758463786 0.499516878875224 1 1 1 - 29 0.832226477211880 0.668825791021248 0.753699840425450 1 1 1 - 29 0.667356974885079 0.836404286648691 0.754924859885346 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.194400895965868 -0.109223703330569 0.469751305739617 - 29 0.071521459582070 0.466217747817653 -0.187871993636199 - 29 -0.434988904334348 -0.049833148433265 0.199008888842222 - 29 0.291175986438296 -0.477979803061415 0.305009665849770 - 29 -0.075237139576171 0.246034057326854 -0.457523510530336 - 29 -0.372614581932947 -0.147878773158112 -0.258251692272464 - 29 0.332741209303004 -0.085265303506146 -0.344557783039519 - 29 0.261618369535025 0.298847295351536 -0.326904374337714 - 29 -0.178381219528247 -0.035177068695377 -0.162178112654403 - 29 -0.315615657557335 -0.265717670978375 0.285864751105545 - 29 0.599640178352884 0.003824614260622 0.119052796191161 - 29 0.226677032794324 0.296520022987365 0.010383955066291 - 29 0.112914206262032 0.139351738349925 0.546216491855947 - 29 -0.181590281595126 -0.295927315083863 -0.003903334483285 - 29 0.117987970441401 0.093037404441903 -0.156377737792534 - 29 -0.349298642801329 -0.424806231568931 -0.179454931829481 - 29 0.014029420174487 0.314776212081382 -0.240090159513279 - 29 -0.282355082999591 -0.331614040864350 -0.174902735921250 - 29 0.093045697759057 -0.130516047612476 0.185331765439251 - 29 -0.300952206674567 0.081800185376535 0.082909665116638 - 29 -0.239051978465989 -0.049722647119122 0.030038956304654 - 29 0.344071138799630 0.222264969566882 -0.236830078220416 - 29 -0.431140245673315 0.044624408827169 0.210387275134318 - 29 -0.147505563417161 -0.058583158273972 -0.152696186620356 - 29 0.230200079830931 0.386377487371540 -0.001535472067941 - 29 0.411007067254761 -0.306822844730001 -0.306311806355637 - 29 0.363322754128186 -0.640995111130227 -0.307633046513430 - 29 -0.416034578400373 0.383036351498342 0.061313240606954 - 29 -0.054066656465560 -0.275739620434612 0.176854998037191 - 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29 -0.451762422693435 -0.375994677945190 0.195313457980362 - 29 0.211063702140606 0.128824328322846 -0.122103409035022 - 29 -0.372029511347471 0.067102614406490 -0.297471895939803 - 29 -0.161784236125373 0.084987952135621 0.391549457751251 - 29 0.116999143598377 0.144181771554644 -0.315121571698423 - 29 -0.275735950976807 0.094233454645387 -0.089879639330526 - 29 0.048209783775954 0.141378030224656 -0.077515057956597 - 29 0.105833692987462 -0.225233936289469 -0.003360256619396 - 29 -0.446851783524428 -0.418453573233828 -0.124516057604652 - 29 -0.212931100577035 0.207939773672669 0.413068266320954 - 29 0.164320536803578 -0.453606416501794 0.243562702930076 - 29 0.296902391707720 -0.168427888045255 0.027830982582443 - 29 -0.378783268437876 -0.210784368674687 -0.480922118354845 - 29 -0.237954287427158 0.124325661268005 -0.239861783092970 - 29 -0.494760575520070 0.132484224805560 0.438711779596491 - 29 0.215953961343390 0.043208814912839 0.102607621342239 - 29 0.409197396346453 0.370512183956055 0.051308518127212 - 29 -0.286786480564674 0.148065944998783 -0.473097514888911 - 29 0.326602241533483 -0.036423258421944 -0.322998510544328 - 29 0.178049565758022 -0.093864614331395 0.206072833491187 - 29 -0.017082251886619 0.343643237540641 0.051117342204918 - 29 -0.460138484862004 0.362604829708778 0.102083958144978 - 29 0.499535768913758 -0.301074455847910 -0.105625568415453 - 29 0.478610216770929 -0.389975979562118 0.015197735280056 - 29 -0.147459762217858 0.198456586420489 0.144693239159046 - 29 0.177693793487461 0.509360988042975 0.440533878012378 - Velocity (bohr/fs) - 29 -0.001389965551182 -0.000746779166084 0.002428567726464 - 29 -0.001577250472640 0.003844453265952 -0.002631394155126 - 29 -0.003777251890406 -0.002399328726197 0.000174780200169 - 29 0.003101720653332 -0.002459048910195 0.003110575103449 - 29 -0.003646217318926 0.001065126115212 -0.004535821983988 - 29 -0.002476902495714 -0.002479039009880 -0.001428382219665 - 29 0.003054916116802 -0.001868272656060 -0.003441907806713 - 29 0.002039013259292 0.000757750633381 -0.003724958683469 - 29 -0.001428242781212 -0.003104725466536 0.000950596843239 - 29 -0.004364113626231 -0.003844302828515 0.003904191245247 - 29 0.003830778809192 0.000324631415121 0.004383846404779 - 29 0.002133544055330 0.003275858225309 0.001404239746306 - 29 0.000670064953277 0.000835429768275 0.003397838028679 - 29 -0.001876973525042 -0.001761881504103 0.003139907609173 - 29 0.004191320087255 0.000629304973409 -0.002241090438501 - 29 -0.003680455103183 -0.004219729836104 0.000286480549667 - 29 -0.000770861053303 0.003849038175766 -0.001999926042443 - 29 -0.002219342155161 -0.002810899885982 -0.001416270083897 - 29 0.001847017257938 -0.000510071926090 0.003861418690797 - 29 -0.002275026998664 -0.000917697074781 0.002255790223797 - 29 -0.001638814608862 -0.001443708515757 0.002331038911039 - 29 0.004285902569787 0.000679793830909 -0.001070763355977 - 29 -0.004373811581767 -0.001829351656546 0.003253935678538 - 29 -0.001068740139267 0.002548738143332 -0.003564748092317 - 29 0.001784128873366 0.004161191322262 0.001859065619461 - 29 0.003373350037738 -0.003065082309616 -0.004738267008117 - 29 0.003104613584669 -0.003660113241471 -0.003092421620107 - 29 -0.003569955360734 0.001715008040520 0.002765119050980 - 29 0.001520783964919 0.000179260622503 0.000327492571986 - 29 0.004117683503887 0.002375876662573 -0.001785245884325 - 29 0.003459307016474 -0.002427520726126 -0.003904407688645 - 29 0.001279384216711 -0.003663784442290 0.001215611737239 - 29 -0.003101274448618 -0.004733960568535 0.003931591926015 - 29 0.000683021855717 -0.001913323297955 0.002630502135502 - 29 0.002152824285585 -0.000600970936651 -0.004289657069471 - 29 -0.000652199257505 0.000764760717709 0.002439820104806 - 29 0.002191367709430 0.003416080066352 -0.002063787334329 - 29 -0.002847744838173 -0.004348844678215 0.003100807769421 - 29 0.002470806278389 0.002710587350944 0.000936724064426 - 29 0.002823755699666 -0.001147261599505 0.003295307086188 - 29 0.003409933341263 0.002962058100710 0.004066870899589 - 29 0.002009770479743 0.000001848876335 0.004176293850605 - 29 -0.002576327411551 0.000901829328298 0.002012338800030 - 29 0.001224326538042 0.001894254786091 0.004089549642739 - 29 0.002679320648266 -0.003086820839990 0.002712840300990 - 29 -0.002193562736870 0.002711887252071 -0.001989319667559 - 29 -0.003345771622268 -0.003006230305959 0.003418087069811 - 29 0.003762157647344 0.000696308553554 0.001126887143131 - 29 -0.003060445794884 0.000844568134422 -0.003857688718363 - 29 -0.000140074944705 -0.001181269079793 0.002538153881089 - 29 -0.001894760318169 0.002115403166488 -0.003821559072469 - 29 -0.004133072542883 0.000172788419785 -0.001314338317539 - 29 0.002159159370560 0.002156314004656 -0.001618086777597 - 29 -0.000977005581714 0.000140479914723 0.000330198197151 - 29 -0.004368811742103 -0.003683834729689 -0.001658576483189 - 29 0.000640484470111 0.003699414850360 0.003171482822278 - 29 0.003137608339105 -0.002828438798268 0.000796944346106 - 29 0.004071474017820 -0.000957544278080 0.002222342186982 - 29 -0.004482712370043 -0.002890316905739 -0.002230638006553 - 29 -0.002716857035759 0.002048130922167 -0.002815220803686 - 29 -0.003494234037078 0.002912603464522 0.004076827069563 - 29 0.001892554142658 -0.000508215461596 -0.001940770669831 - 29 0.002578458953211 0.003414284254788 0.001112866183300 - 29 -0.001334270189762 0.002773014343195 -0.003806073950549 - 29 0.003360403219613 -0.000444590673874 -0.003105759236227 - 29 0.000716919843202 0.000984602893226 0.003248153386948 - 29 -0.000976874216827 0.003353534957596 -0.000846136055562 - 29 -0.003060575541000 0.003070410807641 0.002454105328338 - 29 0.003793053242436 -0.002672627320512 -0.001136450087691 - 29 0.003195050839920 -0.004110645751747 -0.000391934290280 - 29 -0.001072347932653 0.002192750514068 0.002612788629601 - 29 0.000550576826325 0.002835216232013 0.003153013827271 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 - 29 0.1661391154E+03 -0.1678596567E+04 0.1899964503E+02 - 29 0.1661660636E+03 -0.1678466220E+04 0.1900007678E+02 - 29 0.1661671223E+03 -0.1678437331E+04 0.1900016642E+02 - 29 0.1661759939E+03 -0.1678365906E+04 0.1900062049E+02 - 29 0.1661894211E+03 -0.1678330291E+04 0.1900016982E+02 - 29 0.1661846795E+03 -0.1678352285E+04 0.1900089514E+02 - 29 0.1661459149E+03 -0.1678533935E+04 0.1900012340E+02 - 29 0.1661457626E+03 -0.1678607134E+04 0.1899859520E+02 - 29 0.1661638254E+03 -0.1678519161E+04 0.1899986625E+02 - 29 0.1661385180E+03 -0.1678616232E+04 0.1899727072E+02 - 29 0.1661919571E+03 -0.1678270136E+04 0.1900101037E+02 - 29 0.1661533503E+03 -0.1678547832E+04 0.1899997480E+02 - 29 0.1661718497E+03 -0.1678388583E+04 0.1900073113E+02 - 29 0.1661690808E+03 -0.1678374034E+04 0.1900084592E+02 - 29 0.1661656680E+03 -0.1678460391E+04 0.1899975282E+02 - 29 0.1661985844E+03 -0.1678289805E+04 0.1900099531E+02 - 29 0.1661767521E+03 -0.1678425061E+04 0.1900046524E+02 - 29 0.1661305932E+03 -0.1678575652E+04 0.1900039997E+02 - 29 0.1661466804E+03 -0.1678597440E+04 0.1899905137E+02 - 29 0.1661852397E+03 -0.1678400233E+04 0.1900029633E+02 - 29 0.1661700586E+03 -0.1678430464E+04 0.1900035650E+02 - 29 0.1661639389E+03 -0.1678550379E+04 0.1899872170E+02 - 29 0.1661289526E+03 -0.1678655617E+04 0.1899844260E+02 - 29 0.1661548331E+03 -0.1678448582E+04 0.1900095973E+02 - 29 0.1661376558E+03 -0.1678678609E+04 0.1899761014E+02 - 29 0.1661784046E+03 -0.1678309582E+04 0.1900016211E+02 - 29 0.1661961799E+03 -0.1678231176E+04 0.1900078332E+02 - 29 0.1661520472E+03 -0.1678577098E+04 0.1899866993E+02 - 29 0.1661701503E+03 -0.1678366469E+04 0.1900199337E+02 - 29 0.1661320001E+03 -0.1678584668E+04 0.1899854779E+02 - 29 0.1661812735E+03 -0.1678341982E+04 0.1900017181E+02 - 29 0.1661389594E+03 -0.1678603788E+04 0.1899937246E+02 - 29 0.1661580945E+03 -0.1678409183E+04 0.1899988036E+02 - 29 0.1661550421E+03 -0.1678442598E+04 0.1900141216E+02 - 29 0.1661621185E+03 -0.1678429286E+04 0.1899981989E+02 - 29 0.1661767884E+03 -0.1678453152E+04 0.1899996095E+02 - 29 0.1661842554E+03 -0.1678427888E+04 0.1899921865E+02 - 29 0.1662188339E+03 -0.1678225050E+04 0.1900076228E+02 - 29 0.1661775540E+03 -0.1678382882E+04 0.1900029641E+02 - 29 0.1661549302E+03 -0.1678442568E+04 0.1900059828E+02 - 29 0.1661520320E+03 -0.1678469896E+04 0.1900035025E+02 - 29 0.1661859351E+03 -0.1678363204E+04 0.1900037734E+02 - 29 0.1661646981E+03 -0.1678492014E+04 0.1899954082E+02 - 29 0.1661849372E+03 -0.1678325181E+04 0.1900095647E+02 - 29 0.1661652057E+03 -0.1678479883E+04 0.1899968263E+02 - 29 0.1661765648E+03 -0.1678392115E+04 0.1900062777E+02 - 29 0.1661523922E+03 -0.1678438623E+04 0.1899971119E+02 - 29 0.1661504514E+03 -0.1678569640E+04 0.1899944527E+02 - 29 0.1662053754E+03 -0.1678214758E+04 0.1900082586E+02 - 29 0.1661647784E+03 -0.1678490300E+04 0.1899986629E+02 - 29 0.1661747481E+03 -0.1678446023E+04 0.1899896426E+02 - 29 0.1661854332E+03 -0.1678319689E+04 0.1900112877E+02 - 29 0.1661564768E+03 -0.1678434623E+04 0.1900035577E+02 - 29 0.1661289432E+03 -0.1678644350E+04 0.1899960331E+02 - 29 0.1661433419E+03 -0.1678438805E+04 0.1899969970E+02 - 29 0.1661733698E+03 -0.1678355888E+04 0.1900071048E+02 - 29 0.1661875515E+03 -0.1678287257E+04 0.1900085937E+02 - 29 0.1661471727E+03 -0.1678483973E+04 0.1899979102E+02 - 29 0.1661443043E+03 -0.1678562954E+04 0.1899885306E+02 - 29 0.1661362017E+03 -0.1678524466E+04 0.1900043646E+02 - 29 0.1661706580E+03 -0.1678384945E+04 0.1899938805E+02 - 29 0.1661553099E+03 -0.1678513745E+04 0.1899979820E+02 - 29 0.1661710463E+03 -0.1678380960E+04 0.1900097517E+02 - 29 0.1661759587E+03 -0.1678455335E+04 0.1899928684E+02 - 29 0.1661500751E+03 -0.1678513686E+04 0.1899968216E+02 - 29 0.1661820048E+03 -0.1678394916E+04 0.1900028371E+02 - 29 0.1661670303E+03 -0.1678338729E+04 0.1900175707E+02 - 29 0.1661654435E+03 -0.1678442211E+04 0.1899946150E+02 - 29 0.1661327285E+03 -0.1678657673E+04 0.1899848357E+02 - 29 0.1661785318E+03 -0.1678318288E+04 0.1900110961E+02 - 29 0.1661797334E+03 -0.1678462354E+04 0.1899956420E+02 - 29 0.1661600491E+03 -0.1678484388E+04 0.1899969014E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1400000000E+02, Etot,Ep,Ek (eV) = -0.3576807080E+06 -0.3576819674E+06 0.1259407830E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1400000000E+02 0.13532E+03 0.30000E+03 0.35561E+03 0.10000E+03 0.49786E+04 - TOTAL MOMENTUM - 0.43878E+00 -0.41107E+00 0.18416E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.3201725237E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733789E+03 -0.415504E+00 -0.217761E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.415493E+00 0.733788E+03 -0.275728E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.217768E+00 -0.275750E+00 0.733929E+03 - Pressure Internal(Hartree/bohr^3) - -0.4674894617E-02 0.2647097991E-05 0.1387354623E-05 - 0.2647097991E-05 -0.4674888696E-02 0.1756704687E-05 - 0.1387354623E-05 0.1756704687E-05 -0.4675784347E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998486673836439 0.999178954621969 0.004188541349013 1 1 1 - 29 0.165276437834027 0.170761554529725 0.996009623058812 1 1 1 - 29 0.162670016802245 0.997704749745655 0.250580501504176 1 1 1 - 29 0.003206077135607 0.163848143111916 0.254836393595963 1 1 1 - 29 0.996510174622029 0.001263055706935 0.492902979948025 1 1 1 - 29 0.163942090436481 0.164185603065452 0.497579572183650 1 1 1 - 29 0.169883429209472 0.998163390750384 0.744621150413184 1 1 1 - 29 0.002196848315208 0.167709199286961 0.744252474537459 1 1 1 - 29 0.998464690357615 0.330405833047774 0.001054623969160 1 1 1 - 29 0.162241626397095 0.496109655012426 0.005935390005105 1 1 1 - 29 0.170894692198222 0.333644199300614 0.256319725618511 1 1 1 - 29 0.002245346490407 0.503392476865242 0.251984006442651 1 1 1 - 29 0.000756537947091 0.334264521254839 0.505665247258951 1 1 1 - 29 0.164717405188815 0.498035591385097 0.504381411755153 1 1 1 - 29 0.170699145702620 0.334019499184277 0.746615516104969 1 1 1 - 29 0.996193553052811 0.495604960825477 0.750103531675340 1 1 1 - 29 0.999290586576531 0.670595649511326 0.996806909454437 1 1 1 - 29 0.164278734539005 0.830348167510824 0.997726427542553 1 1 1 - 29 0.168493146139925 0.666046032640353 0.255703952498487 1 1 1 - 29 0.997551957228244 0.832571209380284 0.253284513802969 1 1 1 - 29 0.998208827791162 0.665259984350568 0.503312225290902 1 1 1 - 29 0.171039003115282 0.834214362669512 0.498116632723797 1 1 1 - 29 0.162107343360839 0.665002815746717 0.754892109100826 1 1 1 - 29 0.998845382416031 0.835644129175303 0.744773534988810 1 1 1 - 29 0.335255283837168 0.004312878859468 0.002598857140943 1 1 1 - 29 0.503601822632621 0.163474873974596 0.992850610517499 1 1 1 - 29 0.503300276322880 0.995879727229386 0.245175030180863 1 1 1 - 29 0.329535598542215 0.168690665630236 0.253978701495201 1 1 1 - 29 0.334690510760898 0.999863417418500 0.500754617320645 1 1 1 - 29 0.504289497931961 0.169068460833594 0.497251925638893 1 1 1 - 29 0.503455427148982 0.997493131980858 0.744346571536369 1 1 1 - 29 0.334435538117927 0.162834757632452 0.752272754702670 1 1 1 - 29 0.330003212045200 0.328542590197307 0.006075814206529 1 1 1 - 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29 0.834195125529041 0.834150266575146 0.004872853492061 1 1 1 - 29 0.832403981885994 0.670163135659069 0.248900052990390 1 1 1 - 29 0.663317281700630 0.836590898405229 0.253604167725942 1 1 1 - 29 0.670766509234094 0.663833973010799 0.498218479391064 1 1 1 - 29 0.836836489241537 0.829073136689980 0.499488638172891 1 1 1 - 29 0.832176286464398 0.668929141966697 0.753885525388263 1 1 1 - 29 0.667382031703556 0.836536152634992 0.755146149959219 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001513326163562 -0.000821045378031 0.004188541349013 1 1 1 - 29 0.165276437834027 0.170761554529725 -0.003990376941188 1 1 1 - 29 0.162670016802245 -0.002295250254345 0.250580501504176 1 1 1 - 29 0.003206077135607 0.163848143111916 0.254836393595963 1 1 1 - 29 -0.003489825377971 0.001263055706935 0.492902979948025 1 1 1 - 29 0.163942090436480 0.164185603065453 0.497579572183651 1 1 1 - 29 0.169883429209472 -0.001836609249616 0.744621150413184 1 1 1 - 29 0.002196848315208 0.167709199286961 0.744252474537458 1 1 1 - 29 -0.001535309642385 0.330405833047774 0.001054623969160 1 1 1 - 29 0.162241626397095 0.496109655012426 0.005935390005105 1 1 1 - 29 0.170894692198221 0.333644199300614 0.256319725618512 1 1 1 - 29 0.002245346490407 0.503392476865241 0.251984006442651 1 1 1 - 29 0.000756537947091 0.334264521254839 0.505665247258951 1 1 1 - 29 0.164717405188815 0.498035591385097 0.504381411755154 1 1 1 - 29 0.170699145702620 0.334019499184277 0.746615516104969 1 1 1 - 29 -0.003806446947189 0.495604960825477 0.750103531675340 1 1 1 - 29 -0.000709413423469 0.670595649511326 -0.003193090545563 1 1 1 - 29 0.164278734539005 0.830348167510825 -0.002273572457447 1 1 1 - 29 0.168493146139925 0.666046032640353 0.255703952498487 1 1 1 - 29 -0.002448042771756 0.832571209380284 0.253284513802969 1 1 1 - 29 -0.001791172208837 0.665259984350568 0.503312225290902 1 1 1 - 29 0.171039003115282 0.834214362669511 0.498116632723797 1 1 1 - 29 0.162107343360839 0.665002815746716 0.754892109100827 1 1 1 - 29 -0.001154617583968 0.835644129175303 0.744773534988810 1 1 1 - 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29 0.669764212806236 0.330200446532455 0.001523456485258 1 1 1 - 29 0.837459999841825 0.498922840832653 0.003168751141940 1 1 1 - 29 0.828730623139765 0.330407783176443 0.246085001715437 1 1 1 - 29 0.663875953686496 0.502044981385935 0.245669605254961 1 1 1 - 29 0.662867689758830 0.336195965621742 0.506423133476058 1 1 1 - 29 0.835334813669075 0.499570696488562 0.497458378866923 1 1 1 - 29 0.836179105361503 0.336919409745235 0.751639183836245 1 1 1 - 29 0.665102590794001 0.502755503840118 0.743888694341907 1 1 1 - 29 0.670156099362170 0.666205839022954 -0.004886258028238 1 1 1 - 29 0.834195125529041 0.834150266575146 0.004872853492062 1 1 1 - 29 0.832403981885994 0.670163135659069 0.248900052990390 1 1 1 - 29 0.663317281700630 0.836590898405229 0.253604167725942 1 1 1 - 29 0.670766509234093 0.663833973010800 0.498218479391064 1 1 1 - 29 0.836836489241537 0.829073136689980 0.499488638172891 1 1 1 - 29 0.832176286464397 0.668929141966697 0.753885525388263 1 1 1 - 29 0.667382031703556 0.836536152634992 0.755146149959219 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.202529148122960 -0.112093172135927 0.487458699405028 - 29 0.073270910957228 0.488004294624082 -0.197003894461045 - 29 -0.454580049232117 -0.050267761349118 0.205271222566157 - 29 0.304494985252302 -0.498308928300694 0.320721230401283 - 29 -0.078379709129806 0.255211848889176 -0.478145598399682 - 29 -0.387799525105025 -0.153439508224730 -0.270449466401370 - 29 0.346029379820475 -0.090317291044268 -0.359989280981067 - 29 0.272165365926781 0.309350974638750 -0.341759392093126 - 29 -0.183712102050989 -0.039096033060498 -0.168777510806418 - 29 -0.328984378044815 -0.275268084447249 0.297760956635509 - 29 0.625794881465481 0.002942506249129 0.124815344215040 - 29 0.235117651621980 0.306967176315010 0.010615565970066 - 29 0.115966439137924 0.146298326779680 0.568700212278774 - 29 -0.190847398682189 -0.308983238322019 -0.001646000973160 - 29 0.124705132401895 0.097503846822554 -0.163826415298581 - 29 -0.366405154035773 -0.445428022447678 -0.188090173513909 - 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29 -0.483874138872949 0.381056641231410 0.107550400668251 - 29 0.518468534249334 -0.313574230985764 -0.106428098854400 - 29 0.501448213994108 -0.409481717790876 0.014000788519613 - 29 -0.154181981425326 0.207438945328831 0.153407055821966 - 29 0.183117198410535 0.531745796077252 0.460374751062196 - Velocity (bohr/fs) - 29 -0.001281213860397 -0.000687216361233 0.002201445279579 - 29 -0.001537611196787 0.003563874970015 -0.002477100860632 - 29 -0.003508329596966 -0.002293943407515 0.000111233547923 - 29 0.002899864727207 -0.002228081584222 0.002904151794735 - 29 -0.003485854683119 0.000954054196599 -0.004231547206208 - 29 -0.002275636754688 -0.002342302445653 -0.001299624023136 - 29 0.002843146210096 -0.001772471885336 -0.003211784712381 - 29 0.001886304434519 0.000643322913997 -0.003489115127319 - 29 -0.001322937307652 -0.002976133704302 0.000961002117083 - 29 -0.004107335950458 -0.003621886726461 0.003673495409355 - 29 0.003512551903507 0.000311326386075 0.004182714544345 - 29 0.001987369526051 0.003066276118949 0.001347851176590 - 29 0.000612356746908 0.000763439809629 0.003111638814600 - 29 -0.001753137435652 -0.001609707942679 0.003021210864040 - 29 0.003997679481238 0.000578543402490 -0.002110750251218 - 29 -0.003439684828330 -0.003936691712143 0.000327305736339 - 29 -0.000745724844317 0.003611628878963 -0.001854561975111 - 29 -0.002054060609794 -0.002608549857705 -0.001312131856938 - 29 0.001749804856959 -0.000453282957415 0.003661180089059 - 29 -0.002101652883857 -0.000906180246396 0.002145743626010 - 29 -0.001507792190014 -0.001374467562057 0.002233688404351 - 29 0.004023786857330 0.000590150548343 -0.000961701943248 - 29 -0.004083576526350 -0.001772792974823 0.003069470704285 - 29 -0.000985412638458 0.002468272275067 -0.003384708597362 - 29 0.001650186867518 0.003891873167560 0.001788560622336 - 29 0.003126597439330 -0.002859688473763 -0.004469843546406 - 29 0.002881986023343 -0.003336372304783 -0.002886042916897 - 29 -0.003314850733755 0.001539572463748 0.002642387681871 - 29 0.001478362105729 0.000251586766217 0.000264405080068 - 29 0.003844051420906 0.002236153520548 -0.001671641984286 - 29 0.003267232970818 -0.002269054756667 -0.003720395429242 - 29 0.001252937828145 -0.003417324620578 0.001072889124224 - 29 -0.002868461717792 -0.004453191509881 0.003682669086786 - 29 0.000637289982973 -0.001811786756562 0.002491304622902 - 29 0.002010551753648 -0.000584221363617 -0.004064855405991 - 29 -0.000605381024592 0.000726365730968 0.002273339451876 - 29 0.002102708415955 0.003148017690848 -0.001889999236279 - 29 -0.002652206763023 -0.004043322675508 0.002856752688131 - 29 0.002271675554059 0.002505184117221 0.000990140536775 - 29 0.002584781143005 -0.001093823561358 0.003235273069669 - 29 0.003152559132645 0.002780080807335 0.003861571632144 - 29 0.001888315661127 -0.000025586282706 0.003898626797085 - 29 -0.002367652093950 0.000823260171185 0.001953261589061 - 29 0.001107406204749 0.001808800974985 0.003809757785675 - 29 0.002491667383723 -0.002922646935441 0.002637047077670 - 29 -0.001993449221315 0.002496873024678 -0.001806120419886 - 29 -0.003088783953698 -0.002784029276959 0.003232208640705 - 29 0.003558094067201 0.000632935725802 0.001118960204435 - 29 -0.002836537809378 0.000793017607658 -0.003625059913091 - 29 -0.000088446229646 -0.001160608129204 0.002328968146012 - 29 -0.001855840418176 0.001993299636620 -0.003585121010413 - 29 -0.003895907766820 0.000138760112646 -0.001238596635592 - 29 0.002062612273142 0.002033600959941 -0.001534228223795 - 29 -0.000969981852032 0.000199736027712 0.000318619216577 - 29 -0.004073945070899 -0.003423388498009 -0.001559762568282 - 29 0.000677384419085 0.003498398071743 0.002931365968141 - 29 0.002970502642706 -0.002590200452343 0.000696669015365 - 29 0.003831091845201 -0.000872700176513 0.002130089152381 - 29 -0.004203360583813 -0.002719456650712 -0.002007502546047 - 29 -0.002544631046835 0.001934234942089 -0.002638937128671 - 29 -0.003218720930875 0.002763487642655 0.003795470331912 - 29 0.001758311399383 -0.000501436265954 -0.001896151715948 - 29 0.002362369040545 0.003177302772428 0.001055790618176 - 29 -0.001201114630849 0.002625051448877 -0.003525104411666 - 29 0.003138360196514 -0.000417342102066 -0.002894829404827 - 29 0.000638434859358 0.000973946836618 0.003064806545661 - 29 -0.000934662156590 0.003126548428655 -0.000828421713468 - 29 -0.002811261665614 0.002848918942048 0.002331220585936 - 29 0.003505454442741 -0.002484428162215 -0.001063363427857 - 29 0.002935547120690 -0.003841719105145 -0.000381129891333 - 29 -0.000989092342050 0.002052190020401 0.002471415592332 - 29 0.000478848195622 0.002580813115841 0.002906248755510 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459064E+06 - 29 0.1661394434E+03 -0.1678633940E+04 0.1899996103E+02 - 29 0.1661668345E+03 -0.1678452182E+04 0.1899998824E+02 - 29 0.1661678915E+03 -0.1678437240E+04 0.1900022621E+02 - 29 0.1661770245E+03 -0.1678332503E+04 0.1900044375E+02 - 29 0.1661908311E+03 -0.1678287562E+04 0.1899988218E+02 - 29 0.1661871268E+03 -0.1678372650E+04 0.1900114035E+02 - 29 0.1661457605E+03 -0.1678528229E+04 0.1900010844E+02 - 29 0.1661461330E+03 -0.1678624495E+04 0.1899864496E+02 - 29 0.1661656437E+03 -0.1678572390E+04 0.1900022695E+02 - 29 0.1661375267E+03 -0.1678560211E+04 0.1899659180E+02 - 29 0.1661932793E+03 -0.1678205810E+04 0.1900059634E+02 - 29 0.1661540459E+03 -0.1678553298E+04 0.1900004992E+02 - 29 0.1661735206E+03 -0.1678405776E+04 0.1900095917E+02 - 29 0.1661703533E+03 -0.1678395337E+04 0.1900108469E+02 - 29 0.1661660838E+03 -0.1678453611E+04 0.1899967350E+02 - 29 0.1662007702E+03 -0.1678253950E+04 0.1900078340E+02 - 29 0.1661782723E+03 -0.1678418580E+04 0.1900050477E+02 - 29 0.1661306961E+03 -0.1678611983E+04 0.1900072941E+02 - 29 0.1661465728E+03 -0.1678607955E+04 0.1899910390E+02 - 29 0.1661876267E+03 -0.1678437653E+04 0.1900067520E+02 - 29 0.1661716418E+03 -0.1678463210E+04 0.1900069381E+02 - 29 0.1661649005E+03 -0.1678551880E+04 0.1899870630E+02 - 29 0.1661282387E+03 -0.1678638364E+04 0.1899818181E+02 - 29 0.1661550348E+03 -0.1678456219E+04 0.1900111654E+02 - 29 0.1661376030E+03 -0.1678688267E+04 0.1899747390E+02 - 29 0.1661788744E+03 -0.1678229335E+04 0.1899952387E+02 - 29 0.1661981366E+03 -0.1678165562E+04 0.1900032836E+02 - 29 0.1661527900E+03 -0.1678573891E+04 0.1899848756E+02 - 29 0.1661728130E+03 -0.1678448487E+04 0.1900272234E+02 - 29 0.1661310508E+03 -0.1678574107E+04 0.1899830539E+02 - 29 0.1661819781E+03 -0.1678299679E+04 0.1899983383E+02 - 29 0.1661392353E+03 -0.1678632280E+04 0.1899947737E+02 - 29 0.1661573628E+03 -0.1678320144E+04 0.1899912108E+02 - 29 0.1661563027E+03 -0.1678487411E+04 0.1900178874E+02 - 29 0.1661628353E+03 -0.1678434985E+04 0.1899977870E+02 - 29 0.1661789749E+03 -0.1678507275E+04 0.1900036291E+02 - 29 0.1661866214E+03 -0.1678429380E+04 0.1899913370E+02 - 29 0.1662215675E+03 -0.1678153132E+04 0.1900025835E+02 - 29 0.1661799399E+03 -0.1678416344E+04 0.1900048373E+02 - 29 0.1661559834E+03 -0.1678465961E+04 0.1900074817E+02 - 29 0.1661515713E+03 -0.1678419347E+04 0.1899998636E+02 - 29 0.1661878441E+03 -0.1678359018E+04 0.1900037454E+02 - 29 0.1661660344E+03 -0.1678518141E+04 0.1899972375E+02 - 29 0.1661868439E+03 -0.1678316562E+04 0.1900098946E+02 - 29 0.1661658041E+03 -0.1678480082E+04 0.1899964556E+02 - 29 0.1661786541E+03 -0.1678399840E+04 0.1900071610E+02 - 29 0.1661523985E+03 -0.1678395821E+04 0.1899937016E+02 - 29 0.1661508706E+03 -0.1678605084E+04 0.1899965307E+02 - 29 0.1662082179E+03 -0.1678192481E+04 0.1900073788E+02 - 29 0.1661668267E+03 -0.1678544380E+04 0.1900028896E+02 - 29 0.1661760089E+03 -0.1678449273E+04 0.1899893169E+02 - 29 0.1661875763E+03 -0.1678333323E+04 0.1900128548E+02 - 29 0.1661578682E+03 -0.1678481829E+04 0.1900069041E+02 - 29 0.1661295381E+03 -0.1678741035E+04 0.1900026743E+02 - 29 0.1661428521E+03 -0.1678394058E+04 0.1899934400E+02 - 29 0.1661745310E+03 -0.1678343221E+04 0.1900066057E+02 - 29 0.1661897880E+03 -0.1678282068E+04 0.1900090244E+02 - 29 0.1661470133E+03 -0.1678488571E+04 0.1899981808E+02 - 29 0.1661441753E+03 -0.1678532648E+04 0.1899850838E+02 - 29 0.1661358308E+03 -0.1678536066E+04 0.1900052451E+02 - 29 0.1661712222E+03 -0.1678328928E+04 0.1899889100E+02 - 29 0.1661567006E+03 -0.1678585183E+04 0.1900032168E+02 - 29 0.1661720941E+03 -0.1678373717E+04 0.1900101463E+02 - 29 0.1661775280E+03 -0.1678450519E+04 0.1899916889E+02 - 29 0.1661501255E+03 -0.1678504211E+04 0.1899962058E+02 - 29 0.1661841303E+03 -0.1678428702E+04 0.1900061294E+02 - 29 0.1661684331E+03 -0.1678359269E+04 0.1900210810E+02 - 29 0.1661662315E+03 -0.1678417125E+04 0.1899925850E+02 - 29 0.1661322851E+03 -0.1678643890E+04 0.1899827203E+02 - 29 0.1661797377E+03 -0.1678276446E+04 0.1900093584E+02 - 29 0.1661816930E+03 -0.1678492619E+04 0.1899981329E+02 - 29 0.1661612511E+03 -0.1678474310E+04 0.1899962264E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1500000000E+02, Etot,Ep,Ek (eV) = -0.3576807846E+06 -0.3576818983E+06 0.1113727417E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1500000000E+02 0.11967E+03 0.30000E+03 0.33988E+03 0.10000E+03 0.50982E+04 - TOTAL MOMENTUM - 0.42468E+00 -0.39772E+00 0.17838E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.2460144604E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733599E+03 -0.429921E+00 -0.207149E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.429931E+00 0.733620E+03 -0.270935E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.207160E+00 -0.270937E+00 0.733770E+03 - Pressure Internal(Hartree/bohr^3) - -0.4673682335E-02 0.2739011804E-05 0.1319759170E-05 - 0.2739011804E-05 -0.4673814739E-02 0.1726105224E-05 - 0.1319759170E-05 0.1726105224E-05 -0.4674768062E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998426680022741 0.999146799377388 0.004341705991955 1 1 1 - 29 0.165202227458017 0.170928962304358 0.995833595374588 1 1 1 - 29 0.162505037767138 0.997595151356275 0.250586347012514 1 1 1 - 29 0.003342941010913 0.163744832483690 0.255041827543316 1 1 1 - 29 0.996343643876632 0.001307000466675 0.492603762230436 1 1 1 - 29 0.163835728213355 0.164074407786202 0.497488969808388 1 1 1 - 29 0.170017284294162 0.998079066581246 0.744394010620271 1 1 1 - 29 0.002285357745462 0.167737872234224 0.744005204810584 1 1 1 - 29 0.998402565225389 0.330263458922255 0.001125484982214 1 1 1 - 29 0.162047059056031 0.495937980078656 0.006196377069262 1 1 1 - 29 0.171058677136269 0.333659100741960 0.256619136165497 1 1 1 - 29 0.002338958907583 0.503537299632184 0.252080799774637 1 1 1 - 29 0.000785078072073 0.334300090890646 0.505882999246457 1 1 1 - 29 0.164634710246858 0.497960596629089 0.504598640860964 1 1 1 - 29 0.170889884696090 0.334046547640768 0.746465479654312 1 1 1 - 29 0.996031248011294 0.495419386259194 0.750129035128721 1 1 1 - 29 0.999254733355413 0.670766440071591 0.996676216840687 1 1 1 - 29 0.164182323151286 0.830225557914255 0.997634000164274 1 1 1 - 29 0.168576327984304 0.666025250636519 0.255965147639668 1 1 1 - 29 0.997453431386420 0.832527185349833 0.253437849192352 1 1 1 - 29 0.998138297621729 0.665194468433976 0.503472488224666 1 1 1 - 29 0.171229351929718 0.834241035249462 0.498050096498662 1 1 1 - 29 0.161914750516257 0.664917508851661 0.755110478717727 1 1 1 - 29 0.998799238689066 0.835762845264445 0.744531895365288 1 1 1 - 29 0.335332706775012 0.004496607367693 0.002727448235227 1 1 1 - 29 0.503748675184497 0.163340071321891 0.992532601316766 1 1 1 - 29 0.503435761488578 0.995724493919585 0.244970918811273 1 1 1 - 29 0.329379731044142 0.168761663855942 0.254168015767398 1 1 1 - 29 0.334761758421006 0.999877479219746 0.500771709980496 1 1 1 - 29 0.504470774044938 0.169174388084906 0.497133489998582 1 1 1 - 29 0.503610485939052 0.997386059184162 0.744080457143212 1 1 1 - 29 0.334496145652700 0.162673681140655 0.752346234250556 1 1 1 - 29 0.329868632993727 0.328331700811977 0.006336808979688 1 1 1 - 29 0.500738481610811 0.498029907857651 0.004072031408673 1 1 1 - 29 0.502329573303908 0.332768648079241 0.243378513594650 1 1 1 - 29 0.332612525301797 0.500783282759477 0.253986212568217 1 1 1 - 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29 0.1661742794E+03 -0.1678372946E+04 0.1900068427E+02 - 29 0.1661704376E+03 -0.1678349931E+04 0.1900078148E+02 - 29 0.1661667475E+03 -0.1678462385E+04 0.1899971392E+02 - 29 0.1662047552E+03 -0.1678308285E+04 0.1900126369E+02 - 29 0.1661795801E+03 -0.1678403550E+04 0.1900035314E+02 - 29 0.1661299530E+03 -0.1678594009E+04 0.1900050928E+02 - 29 0.1661460795E+03 -0.1678591771E+04 0.1899883012E+02 - 29 0.1661879063E+03 -0.1678364754E+04 0.1900003077E+02 - 29 0.1661714040E+03 -0.1678394369E+04 0.1900008193E+02 - 29 0.1661659879E+03 -0.1678558835E+04 0.1899859515E+02 - 29 0.1661289359E+03 -0.1678699622E+04 0.1899855824E+02 - 29 0.1661540545E+03 -0.1678410826E+04 0.1900073382E+02 - 29 0.1661374467E+03 -0.1678712943E+04 0.1899750451E+02 - 29 0.1661827197E+03 -0.1678329813E+04 0.1900049271E+02 - 29 0.1662030383E+03 -0.1678255301E+04 0.1900117708E+02 - 29 0.1661534068E+03 -0.1678580852E+04 0.1899854769E+02 - 29 0.1661714526E+03 -0.1678322559E+04 0.1900184858E+02 - 29 0.1661311914E+03 -0.1678610414E+04 0.1899850350E+02 - 29 0.1661845481E+03 -0.1678347062E+04 0.1900030955E+02 - 29 0.1661384691E+03 -0.1678611830E+04 0.1899926231E+02 - 29 0.1661608858E+03 -0.1678465209E+04 0.1900032142E+02 - 29 0.1661556106E+03 -0.1678415952E+04 0.1900135664E+02 - 29 0.1661630939E+03 -0.1678425555E+04 0.1899977720E+02 - 29 0.1661780976E+03 -0.1678414158E+04 0.1899965021E+02 - 29 0.1661892806E+03 -0.1678447690E+04 0.1899931220E+02 - 29 0.1662274829E+03 -0.1678255304E+04 0.1900119392E+02 - 29 0.1661803677E+03 -0.1678366301E+04 0.1900023828E+02 - 29 0.1661553302E+03 -0.1678421307E+04 0.1900055462E+02 - 29 0.1661535183E+03 -0.1678495955E+04 0.1900064567E+02 - 29 0.1661892566E+03 -0.1678349039E+04 0.1900037487E+02 - 29 0.1661659480E+03 -0.1678469903E+04 0.1899931371E+02 - 29 0.1661888372E+03 -0.1678316167E+04 0.1900106298E+02 - 29 0.1661662217E+03 -0.1678476087E+04 0.1899957897E+02 - 29 0.1661802379E+03 -0.1678380786E+04 0.1900066133E+02 - 29 0.1661545072E+03 -0.1678477212E+04 0.1900001110E+02 - 29 0.1661497130E+03 -0.1678560019E+04 0.1899921754E+02 - 29 0.1662110634E+03 -0.1678197811E+04 0.1900096215E+02 - 29 0.1661664684E+03 -0.1678474148E+04 0.1899969838E+02 - 29 0.1661773373E+03 -0.1678440743E+04 0.1899880177E+02 - 29 0.1661886445E+03 -0.1678298019E+04 0.1900115457E+02 - 29 0.1661569348E+03 -0.1678411983E+04 0.1900019047E+02 - 29 0.1661260423E+03 -0.1678616361E+04 0.1899915966E+02 - 29 0.1661449701E+03 -0.1678487990E+04 0.1899999165E+02 - 29 0.1661759075E+03 -0.1678351009E+04 0.1900080979E+02 - 29 0.1661921004E+03 -0.1678273409E+04 0.1900096178E+02 - 29 0.1661465503E+03 -0.1678473909E+04 0.1899962191E+02 - 29 0.1661462512E+03 -0.1678615761E+04 0.1899906153E+02 - 29 0.1661348250E+03 -0.1678513482E+04 0.1900032518E+02 - 29 0.1661746686E+03 -0.1678434047E+04 0.1899968007E+02 - 29 0.1661549766E+03 -0.1678488654E+04 0.1899946963E+02 - 29 0.1661738531E+03 -0.1678390105E+04 0.1900113644E+02 - 29 0.1661792913E+03 -0.1678468939E+04 0.1899928173E+02 - 29 0.1661507926E+03 -0.1678515104E+04 0.1899960737E+02 - 29 0.1661844041E+03 -0.1678363702E+04 0.1900005428E+02 - 29 0.1661686896E+03 -0.1678317747E+04 0.1900177776E+02 - 29 0.1661678663E+03 -0.1678445413E+04 0.1899945253E+02 - 29 0.1661327722E+03 -0.1678676364E+04 0.1899838380E+02 - 29 0.1661826202E+03 -0.1678321596E+04 0.1900131309E+02 - 29 0.1661821344E+03 -0.1678443934E+04 0.1899933841E+02 - 29 0.1661627922E+03 -0.1678490292E+04 0.1899974547E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1600000000E+02, Etot,Ep,Ek (eV) = -0.3576808370E+06 -0.3576818317E+06 0.9946583246E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1600000000E+02 0.10688E+03 0.30000E+03 0.32532E+03 0.10000E+03 0.52051E+04 - TOTAL MOMENTUM - 0.41410E+00 -0.38774E+00 0.17408E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1665951216E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733437E+03 -0.442610E+00 -0.205446E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.442607E+00 0.733453E+03 -0.274682E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.205446E+00 -0.274676E+00 0.733621E+03 - Pressure Internal(Hartree/bohr^3) - -0.4672652201E-02 0.2819811871E-05 0.1308876108E-05 - 0.2819811871E-05 -0.4672751648E-02 0.1749951151E-05 - 0.1308876108E-05 0.1749951151E-05 -0.4673823350E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998371238630807 0.999117131524059 0.004480237854006 1 1 1 - 29 0.165129052253715 0.171084728970175 0.995666675820756 1 1 1 - 29 0.162351179199783 0.997489327080124 0.250587649388500 1 1 1 - 29 0.003471620035614 0.163651502046491 0.255234613300029 1 1 1 - 29 0.996182858503882 0.001346077656345 0.492323086001591 1 1 1 - 29 0.163737851281442 0.163968475501568 0.497406702807808 1 1 1 - 29 0.170142478515459 0.997998363036871 0.744180935487343 1 1 1 - 29 0.002367531342025 0.167761354600631 0.743772141898805 1 1 1 - 29 0.998344767886992 0.330125619098188 0.001197956429196 1 1 1 - 29 0.161862604370509 0.495775003524187 0.006443683897481 1 1 1 - 29 0.171209140634273 0.333673520364915 0.256907482873515 1 1 1 - 29 0.002426634458046 0.503673745780057 0.252174670089164 1 1 1 - 29 0.000811174844535 0.334332577027912 0.506082557282996 1 1 1 - 29 0.164557059703349 0.497892112748109 0.504809830887455 1 1 1 - 29 0.171073500193313 0.334071418849976 0.746323167923015 1 1 1 - 29 0.995878749810591 0.495245367414135 0.750157856104265 1 1 1 - 29 0.999219635821890 0.670927712988043 0.996554603227654 1 1 1 - 29 0.164092761373159 0.830111313651266 0.997548034156697 1 1 1 - 29 0.168655789700483 0.666006982712315 0.256214884238424 1 1 1 - 29 0.997362165876909 0.832483198949325 0.253584994564511 1 1 1 - 29 0.998073283063622 0.665131507658608 0.503627606536390 1 1 1 - 29 0.171409257547999 0.834263669538854 0.497990753126702 1 1 1 - 29 0.161733912280879 0.664833891500423 0.755318026461774 1 1 1 - 29 0.998756612662297 0.835879068776051 0.744300526960148 1 1 1 - 29 0.335404565583513 0.004669484797800 0.002852440481983 1 1 1 - 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29 0.837813431310191 0.498845260184432 0.003469699110489 1 1 1 - 29 0.828344344321402 0.330156962166448 0.245821476358332 1 1 1 - 29 0.663642483302997 0.502224135405316 0.245306034878366 1 1 1 - 29 0.662577973281228 0.336453269033513 0.506941984948079 1 1 1 - 29 0.835494662818895 0.499522000585138 0.497185115926759 1 1 1 - 29 0.836390335774700 0.337208766202267 0.751786606326365 1 1 1 - 29 0.664997405668317 0.502999354808585 0.743409631671558 1 1 1 - 29 0.670443133928118 0.666167412709643 0.994717388486269 1 1 1 - 29 0.834250239078519 0.834245050957406 0.005298180571541 1 1 1 - 29 0.832316161186899 0.670448483954880 0.248780414791222 1 1 1 - 29 0.663065136837121 0.836849483413980 0.253930194277635 1 1 1 - 29 0.671083361516129 0.663607912825770 0.498072136946090 1 1 1 - 29 0.837099880302890 0.828721486586779 0.499434049820431 1 1 1 - 29 0.832087142788874 0.669117311861364 0.754229435240318 1 1 1 - 29 0.667422170230149 0.836765177336686 0.755538890861448 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 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29 -0.000780364178110 0.670927712988043 -0.003445396772345 1 1 1 - 29 0.164092761373160 0.830111313651267 -0.002451965843303 1 1 1 - 29 0.168655789700483 0.666006982712315 0.256214884238425 1 1 1 - 29 -0.002637834123091 0.832483198949325 0.253584994564511 1 1 1 - 29 -0.001926716936378 0.665131507658608 0.503627606536390 1 1 1 - 29 0.171409257547999 0.834263669538854 0.497990753126702 1 1 1 - 29 0.161733912280879 0.664833891500422 0.755318026461774 1 1 1 - 29 -0.001243387337703 0.835879068776051 0.744300526960148 1 1 1 - 29 0.335404565583513 0.004669484797800 0.002852440481983 1 1 1 - 29 0.503885341248558 0.163213658965115 -0.007769743570465 1 1 1 - 29 0.503562099734648 -0.004416868752354 0.244779431569896 1 1 1 - 29 0.329234328024340 0.168824997875950 0.254350734433736 1 1 1 - 29 0.334831807565839 -0.000104784910712 0.500784436058195 1 1 1 - 29 0.504640957938129 0.169274811900851 0.497021951994228 1 1 1 - 29 0.503758091977988 -0.002714551856781 0.743824566132012 1 1 1 - 29 0.334556183644752 0.162522613589974 0.752410254647624 1 1 1 - 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29 -0.191985526210399 -0.044774038379314 -0.176849480386002 - 29 -0.350498657669423 -0.290137352896385 0.318819760794509 - 29 0.670670358811675 0.002731454544886 0.137212180748962 - 29 0.248459962317387 0.322916985269094 0.010657509271015 - 29 0.120667615453732 0.158321664362305 0.603570350991867 - 29 -0.205305503196790 -0.332016754153135 0.000136158602017 - 29 0.138108438721140 0.108086325790730 -0.178365453016330 - 29 -0.398001649040021 -0.479869295845142 -0.199942124643086 - 29 0.019897902388177 0.356550987715428 -0.271058665198722 - 29 -0.310449665425383 -0.371176960394205 -0.193812555616239 - 29 0.104612337325676 -0.144369378349591 0.209155001085908 - 29 -0.340201304372632 0.088318262363396 0.098244137396915 - 29 -0.266871696642104 -0.053755799407003 0.034250144442846 - 29 0.385582358790533 0.246358494886154 -0.268392382168226 - 29 -0.478866590562320 0.052681758870044 0.238603072839217 - 29 -0.168644796998204 -0.059191832182198 -0.180027038196928 - 29 0.255527950048842 0.428891059995760 0.001220048112435 - 29 0.457073937768473 -0.348671539394626 -0.338552397578446 - 29 0.402831359843703 -0.715261012431054 -0.348603039605646 - 29 -0.456817938750482 0.425548473714126 0.066786555199655 - 29 -0.057629910650501 -0.303156806150984 0.193665599718956 - 29 0.453787252274553 0.192200699533403 -0.182915798622152 - 29 0.235964721405491 -0.262956682270928 -0.144065065904086 - 29 -0.082013209957283 -0.414334643629810 0.368523331817229 - 29 -0.444603951010555 -0.394674605631034 0.384357540665620 - 29 0.078669712986468 -0.118796783390132 0.155080218375643 - 29 0.235714221151397 0.024280842016050 -0.248192705865476 - 29 -0.084446589122558 0.035962250559829 0.288792556538811 - 29 0.019893127163694 0.534153402117094 -0.369426693545577 - 29 -0.340004934921055 -0.546987011841221 0.488552286948576 - 29 0.403962620718980 0.398238540000196 -0.344507095344506 - 29 0.510567691547310 -0.037237773105838 -0.248666566578270 - 29 0.493137541427445 0.265418850175764 0.195645313121575 - 29 0.176008318386162 0.108324955980112 0.463805863764160 - 29 -0.427257618942912 0.171927776950372 -0.068092567915092 - 29 0.268868416400869 0.056954861086440 0.486644945686166 - 29 0.333010094384795 -0.187337180004614 -0.103027338417357 - 29 -0.447576732896356 0.430292053464280 -0.412345178193863 - 29 -0.498169340133058 -0.411808528970823 0.209977099584677 - 29 0.237956618503335 0.139077123106749 -0.134363222792850 - 29 -0.420905712267912 0.076195790620549 -0.335539575925369 - 29 -0.176865880105589 0.091370756616775 0.435898529970347 - 29 0.122648947887972 0.161107452357460 -0.359432531693024 - 29 -0.317180158557777 0.107656881366985 -0.095400361640968 - 29 0.062427076180063 0.157995302351894 -0.086822913947422 - 29 0.112229794304015 -0.248961113871680 -0.002498205050269 - 29 -0.500920542519466 -0.465629497376503 -0.136748669767958 - 29 -0.237469048582738 0.239313818079154 0.471900445607992 - 29 0.191086061784903 -0.510151288550334 0.268603298516003 - 29 0.332586748952464 -0.187682416688492 0.024009460362688 - 29 -0.419185033581105 -0.238128691287714 -0.536155335200317 - 29 -0.272598104346074 0.141780405356845 -0.270528806462559 - 29 -0.556531728267725 0.149762252174544 0.492683169786869 - 29 0.243352380174258 0.049038927629656 0.109894195935374 - 29 0.462675074397618 0.420970660740068 0.058803760775248 - 29 -0.317048306907342 0.162497868236254 -0.526546619919799 - 29 0.368523635555526 -0.037118710878185 -0.358084816739609 - 29 0.200032828410416 -0.103482535479104 0.237766772980603 - 29 -0.020356521035928 0.391574182126999 0.054730275771705 - 29 -0.521552382537346 0.411020385504438 0.115542023328978 - 29 0.548117379766968 -0.332550859831147 -0.108625603748718 - 29 0.539920606842679 -0.437954584849033 0.010605771677134 - 29 -0.168072776127531 0.222497566631724 0.168536714517395 - 29 0.192762032438573 0.570566824219617 0.489968571282550 - Velocity (bohr/fs) - 29 -0.001093824003034 -0.000585019198250 0.001799892386731 - 29 -0.001494747153600 0.003084659564322 -0.002226835621683 - 29 -0.003050816469625 -0.002138494968515 -0.000013117008337 - 29 0.002562764641258 -0.001817256329831 0.002557068008271 - 29 -0.003249143131447 0.000753736987386 -0.003722221138148 - 29 -0.001926409063145 -0.002125579777897 -0.001071114730362 - 29 0.002486634921916 -0.001622944460637 -0.002825824244541 - 29 0.001625522114435 0.000429862621529 -0.003099111135789 - 29 -0.001144928696089 -0.002789062789649 0.001004882945686 - 29 -0.003691090359748 -0.003264065711545 0.003298424849403 - 29 0.002956370130708 0.000292044582262 0.003879024810282 - 29 0.001742858844568 0.002721380336979 0.001267623780819 - 29 0.000512144615618 0.000636385353893 0.002612502393256 - 29 -0.001545666367260 -0.001341807780135 0.002855286768974 - 29 0.003704171548889 0.000489073071160 -0.001898787975310 - 29 -0.003036276866768 -0.003461115802237 0.000417997776290 - 29 -0.000714602133429 0.003220103560526 -0.001605811239434 - 29 -0.001772326562050 -0.002264284021994 -0.001134800110040 - 29 0.001596667443129 -0.000350015609268 0.003346817276145 - 29 -0.001802662024680 -0.000904565984666 0.001975494012318 - 29 -0.001280681879826 -0.001269233791295 0.002092358048370 - 29 0.003593862653369 0.000424112080347 -0.000764290461682 - 29 -0.003599555960645 -0.001703236004748 0.002772247190190 - 29 -0.000840560532100 0.002365415462778 -0.003102605854752 - 29 0.001421091740093 0.003445192426385 0.001689732276941 - 29 0.002706827485543 -0.002514243902659 -0.004039747296093 - 29 0.002505065376773 -0.002765484879564 -0.002539518668111 - 29 -0.002884050277451 0.001224112627664 0.002460905978911 - 29 0.001428772403597 0.000402649070587 0.000144611221365 - 29 0.003387038875724 0.002009368285150 -0.001482079846555 - 29 0.002960027178259 -0.002003137663789 -0.003439249997309 - 29 0.001229200634136 -0.003004948393847 0.000813333616457 - 29 -0.002469714954224 -0.003995533462396 0.003271876137150 - 29 0.000560099310380 -0.001649292706238 0.002270985208865 - 29 0.001772673209177 -0.000564715444870 -0.003708785060480 - 29 -0.000526169147719 0.000666747470078 0.001992240412312 - 29 0.001975895327770 0.002685578233785 -0.001586073773937 - 29 -0.002322654367926 -0.003525385170520 0.002435228654695 - 29 0.001927398429768 0.002152145526911 0.001122183791566 - 29 0.002166022930886 -0.001013055302847 0.003192612847455 - 29 0.002711833430975 0.002482669444305 0.003543101523241 - 29 0.001689597233247 -0.000082323045166 0.003433663201218 - 29 -0.002005775187954 0.000684920609587 0.001882597975645 - 29 0.000900199203722 0.001679467699379 0.003337731173971 - 29 0.002174451232016 -0.002661614845769 0.002548216826698 - 29 -0.001640400997441 0.002126181305461 -0.001482717092247 - 29 -0.002648125674762 -0.002406580938676 0.002939188334448 - 29 0.003233657449613 0.000521679748990 0.001130389532621 - 29 -0.002453459181521 0.000708444109642 -0.003244499749862 - 29 0.000012493796838 -0.001146928750311 0.001964708927365 - 29 -0.001821311622730 0.001796124674558 -0.003194419525846 - 29 -0.003511249540074 0.000073011710677 -0.001117518110750 - 29 0.001916765487068 0.001836041319105 -0.001403050627228 - 29 -0.000978469827612 0.000324045700864 0.000302905646462 - 29 -0.003578962814860 -0.002982883036164 -0.001399558854085 - 29 0.000768522795394 0.003177312028456 0.002516138512765 - 29 0.002704771114587 -0.002172320952029 0.000512197560020 - 29 0.003440523108765 -0.000723329439226 0.001998717127385 - 29 -0.003744421134010 -0.002440960403093 -0.001606606807284 - 29 -0.002258310547495 0.001751622834391 -0.002347674901532 - 29 -0.002741338879351 0.002530493907034 0.003320699644381 - 29 0.001530191857985 -0.000500571634008 -0.001852092683799 - 29 0.001982714283947 0.002775379679025 0.000966126376983 - 29 -0.000963028341109 0.002392416143067 -0.003045869406492 - 29 0.002766822200315 -0.000373600563682 -0.002541734450799 - 29 0.000495110657161 0.000976499418495 0.002768625823781 - 29 -0.000872260488370 0.002743665424028 -0.000812680426188 - 29 -0.002375544600030 0.002470640643595 0.002140745329201 - 29 0.003014177318179 -0.002166888076982 -0.000944624048524 - 29 0.002482696527484 -0.003393187068569 -0.000367086293689 - 29 -0.000844443811930 0.001819174148685 0.002245242973127 - 29 0.000347190233746 0.002130506960376 0.002480719914524 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 - 29 0.1661387364E+03 -0.1678610891E+04 0.1899956260E+02 - 29 0.1661689301E+03 -0.1678474851E+04 0.1900012620E+02 - 29 0.1661696434E+03 -0.1678441429E+04 0.1900022958E+02 - 29 0.1661809344E+03 -0.1678361381E+04 0.1900072312E+02 - 29 0.1661958332E+03 -0.1678340031E+04 0.1900031066E+02 - 29 0.1661900149E+03 -0.1678326476E+04 0.1900094011E+02 - 29 0.1661464811E+03 -0.1678560850E+04 0.1900028007E+02 - 29 0.1661465364E+03 -0.1678625412E+04 0.1899835852E+02 - 29 0.1661656522E+03 -0.1678505153E+04 0.1899968854E+02 - 29 0.1661392322E+03 -0.1678686457E+04 0.1899719871E+02 - 29 0.1661989677E+03 -0.1678271821E+04 0.1900129024E+02 - 29 0.1661552372E+03 -0.1678549224E+04 0.1899994571E+02 - 29 0.1661756465E+03 -0.1678373994E+04 0.1900074628E+02 - 29 0.1661712575E+03 -0.1678347953E+04 0.1900084631E+02 - 29 0.1661673369E+03 -0.1678464883E+04 0.1899969265E+02 - 29 0.1662069151E+03 -0.1678285395E+04 0.1900119219E+02 - 29 0.1661813407E+03 -0.1678415071E+04 0.1900047765E+02 - 29 0.1661292911E+03 -0.1678593113E+04 0.1900052146E+02 - 29 0.1661461557E+03 -0.1678609779E+04 0.1899889175E+02 - 29 0.1661895709E+03 -0.1678371957E+04 0.1900014167E+02 - 29 0.1661726563E+03 -0.1678410365E+04 0.1900024759E+02 - 29 0.1661668578E+03 -0.1678560694E+04 0.1899855029E+02 - 29 0.1661285420E+03 -0.1678700802E+04 0.1899842433E+02 - 29 0.1661545262E+03 -0.1678433590E+04 0.1900093881E+02 - 29 0.1661371427E+03 -0.1678718475E+04 0.1899735404E+02 - 29 0.1661844856E+03 -0.1678321776E+04 0.1900042860E+02 - 29 0.1662056354E+03 -0.1678234624E+04 0.1900108968E+02 - 29 0.1661544005E+03 -0.1678590529E+04 0.1899850966E+02 - 29 0.1661724851E+03 -0.1678322500E+04 0.1900199934E+02 - 29 0.1661307802E+03 -0.1678613442E+04 0.1899840917E+02 - 29 0.1661858982E+03 -0.1678342704E+04 0.1900029248E+02 - 29 0.1661382818E+03 -0.1678615125E+04 0.1899923985E+02 - 29 0.1661611613E+03 -0.1678442487E+04 0.1900009410E+02 - 29 0.1661562263E+03 -0.1678420422E+04 0.1900147851E+02 - 29 0.1661636261E+03 -0.1678426562E+04 0.1899974612E+02 - 29 0.1661794063E+03 -0.1678431330E+04 0.1899977141E+02 - 29 0.1661911476E+03 -0.1678433245E+04 0.1899918093E+02 - 29 0.1662307278E+03 -0.1678228418E+04 0.1900106116E+02 - 29 0.1661819842E+03 -0.1678368788E+04 0.1900026298E+02 - 29 0.1661561473E+03 -0.1678435317E+04 0.1900064743E+02 - 29 0.1661539846E+03 -0.1678497209E+04 0.1900063476E+02 - 29 0.1661909206E+03 -0.1678350584E+04 0.1900039865E+02 - 29 0.1661669305E+03 -0.1678481962E+04 0.1899937673E+02 - 29 0.1661906549E+03 -0.1678313082E+04 0.1900112203E+02 - 29 0.1661667835E+03 -0.1678480643E+04 0.1899958302E+02 - 29 0.1661820833E+03 -0.1678382628E+04 0.1900071231E+02 - 29 0.1661548068E+03 -0.1678460538E+04 0.1899985068E+02 - 29 0.1661497609E+03 -0.1678578277E+04 0.1899928320E+02 - 29 0.1662137440E+03 -0.1678188065E+04 0.1900098002E+02 - 29 0.1661676330E+03 -0.1678481015E+04 0.1899975697E+02 - 29 0.1661786412E+03 -0.1678441875E+04 0.1899878312E+02 - 29 0.1661904244E+03 -0.1678296058E+04 0.1900122249E+02 - 29 0.1661574413E+03 -0.1678413453E+04 0.1900024381E+02 - 29 0.1661253677E+03 -0.1678632353E+04 0.1899926687E+02 - 29 0.1661448005E+03 -0.1678463339E+04 0.1899979877E+02 - 29 0.1661771638E+03 -0.1678347407E+04 0.1900084301E+02 - 29 0.1661943490E+03 -0.1678269766E+04 0.1900101338E+02 - 29 0.1661465510E+03 -0.1678479819E+04 0.1899964775E+02 - 29 0.1661464124E+03 -0.1678602748E+04 0.1899888105E+02 - 29 0.1661345675E+03 -0.1678523780E+04 0.1900041768E+02 - 29 0.1661756088E+03 -0.1678405841E+04 0.1899944805E+02 - 29 0.1661551085E+03 -0.1678492996E+04 0.1899950634E+02 - 29 0.1661749260E+03 -0.1678376392E+04 0.1900112674E+02 - 29 0.1661805624E+03 -0.1678460956E+04 0.1899919644E+02 - 29 0.1661511847E+03 -0.1678520113E+04 0.1899963099E+02 - 29 0.1661858623E+03 -0.1678368972E+04 0.1900014808E+02 - 29 0.1661696006E+03 -0.1678315305E+04 0.1900189998E+02 - 29 0.1661690462E+03 -0.1678446580E+04 0.1899944231E+02 - 29 0.1661329757E+03 -0.1678689534E+04 0.1899835443E+02 - 29 0.1661842530E+03 -0.1678309966E+04 0.1900131501E+02 - 29 0.1661835289E+03 -0.1678453424E+04 0.1899940322E+02 - 29 0.1661642448E+03 -0.1678498756E+04 0.1899977843E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1700000000E+02, Etot,Ep,Ek (eV) = -0.3576808681E+06 -0.3576817664E+06 0.8982823860E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1700000000E+02 0.96520E+02 0.30000E+03 0.31186E+03 0.10000E+03 0.53016E+04 - TOTAL MOMENTUM - 0.40697E+00 -0.38101E+00 0.17125E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.8291724397E-02 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733327E+03 -0.462800E+00 -0.202918E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.462823E+00 0.733330E+03 -0.275295E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.202883E+00 -0.275283E+00 0.733520E+03 - Pressure Internal(Hartree/bohr^3) - -0.4671946047E-02 0.2948522823E-05 0.1292655979E-05 - 0.2948522823E-05 -0.4671969338E-02 0.1753838857E-05 - 0.1292655979E-05 0.1753838857E-05 -0.4673177991E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998319907671776 0.999089693412458 0.004605247577826 1 1 1 - 29 0.165056319462538 0.171230067740605 0.995507540441781 1 1 1 - 29 0.162207235885004 0.997386404670626 0.250584426410369 1 1 1 - 29 0.003593102284536 0.163567443132108 0.255416235348499 1 1 1 - 29 0.996026482569323 0.001380575621298 0.492058751834845 1 1 1 - 29 0.163647684045351 0.163866921801783 0.497332136390584 1 1 1 - 29 0.170260014254255 0.997920644755551 0.743980251326497 1 1 1 - 29 0.002444031185818 0.167779832771354 0.743551430646340 1 1 1 - 29 0.998290804349572 0.329991207819504 0.001272620692701 1 1 1 - 29 0.161686757586833 0.495619362121141 0.006679334896129 1 1 1 - 29 0.171347259749472 0.333687608332348 0.257187105871727 1 1 1 - 29 0.002509086035640 0.503802943991464 0.252266406194193 1 1 1 - 29 0.000835070469837 0.334362210902793 0.506265523795640 1 1 1 - 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29 0.002530141965353 -0.002371619879043 -0.003875243876552 - 29 0.002347483845996 -0.002513463866025 -0.002396679845067 - 29 -0.002704931591522 0.001081199192949 0.002401058390604 - 29 0.001421605139258 0.000483302979546 0.000086544129224 - 29 0.003200065645263 0.001920637034930 -0.001404432765349 - 29 0.002842848312399 -0.001893619085603 -0.003340645537232 - 29 0.001232200011938 -0.002835821971001 0.000693913214577 - 29 -0.002300708727697 -0.003815391056274 0.003106952290376 - 29 0.000528051201127 -0.001587257034705 0.002188367886089 - 29 0.001675161745086 -0.000562084078591 -0.003575140480074 - 29 -0.000493042437004 0.000645228018096 0.001875663057738 - 29 0.001937564539836 0.002487123543925 -0.001453336102099 - 29 -0.002186218979873 -0.003308978936296 0.002254311451650 - 29 0.001779143393419 0.002001508040733 0.001202802637525 - 29 0.001982823774372 -0.000985456147799 0.003210999629733 - 29 0.002524871058575 0.002364992004075 0.003428094363321 - 29 0.001610870479413 -0.000112323896231 0.003242780894028 - 29 -0.001849418861509 0.000624104868968 0.001871236088273 - 29 0.000807988627637 0.001635058965831 0.003141911453703 - 29 0.002042231198732 -0.002563144504277 0.002535555791795 - 29 -0.001484356884685 0.001967157876986 -0.001339411081663 - 29 -0.002460786500219 -0.002248256086242 0.002830336841259 - 29 0.003111342510814 0.000473145306746 0.001150339314192 - 29 -0.002291088322223 0.000674706348736 -0.003093721262328 - 29 0.000063154629531 -0.001154172740930 0.001806342246591 - 29 -0.001826153945980 0.001719903851305 -0.003037465875133 - 29 -0.003361044492978 0.000040638521976 -0.001071751988464 - 29 0.001866553189080 0.001760037858706 -0.001354841668875 - 29 -0.000994457969917 0.000390589006703 0.000298630076887 - 29 -0.003375156042823 -0.002799253897875 -0.001336949630668 - 29 0.000824303409095 0.003055244451386 0.002337753188976 - 29 0.002604519750456 -0.001989052290465 0.000426297846334 - 29 0.003287413995580 -0.000657234299120 0.001958930967403 - 29 -0.003561525332965 -0.002331698244123 -0.001425309459396 - 29 -0.002141846567668 0.001681636353460 -0.002230534859696 - 29 -0.002535305393555 0.002445225666219 0.003123575243634 - 29 0.001434511354421 -0.000506629883887 -0.001852922639277 - 29 0.001816065598112 0.002607595836638 0.000933007507550 - 29 -0.000855673870367 0.002306105062954 -0.002843507483852 - 29 0.002614561619703 -0.000356748423767 -0.002396395242412 - 29 0.000429020827183 0.000990174090158 0.002653685319964 - 29 -0.000851729958116 0.002584762122379 -0.000814822026358 - 29 -0.002185345417270 0.002310971868355 0.002072067210877 - 29 0.002806510484875 -0.002035161341080 -0.000897914272355 - 29 0.002285533066091 -0.003210535646308 -0.000363935364877 - 29 -0.000781703093421 0.001724790514565 0.002159133707211 - 29 0.000285996016569 0.001930557608828 0.002298402451392 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 - 29 0.1661387754E+03 -0.1678631299E+04 0.1899969822E+02 - 29 0.1661695986E+03 -0.1678461935E+04 0.1900002771E+02 - 29 0.1661702340E+03 -0.1678436054E+04 0.1900020646E+02 - 29 0.1661821757E+03 -0.1678347228E+04 0.1900066469E+02 - 29 0.1661971112E+03 -0.1678311088E+04 0.1900014152E+02 - 29 0.1661921021E+03 -0.1678340514E+04 0.1900113146E+02 - 29 0.1661461821E+03 -0.1678545415E+04 0.1900018488E+02 - 29 0.1661469017E+03 -0.1678639601E+04 0.1899839158E+02 - 29 0.1661670575E+03 -0.1678542004E+04 0.1899992248E+02 - 29 0.1661384629E+03 -0.1678639177E+04 0.1899664949E+02 - 29 0.1662003643E+03 -0.1678227493E+04 0.1900101741E+02 - 29 0.1661559196E+03 -0.1678555493E+04 0.1900000495E+02 - 29 0.1661769706E+03 -0.1678381735E+04 0.1900087699E+02 - 29 0.1661724377E+03 -0.1678366309E+04 0.1900104544E+02 - 29 0.1661676871E+03 -0.1678459236E+04 0.1899961901E+02 - 29 0.1662090972E+03 -0.1678266851E+04 0.1900113938E+02 - 29 0.1661827572E+03 -0.1678413682E+04 0.1900052230E+02 - 29 0.1661290191E+03 -0.1678605696E+04 0.1900063652E+02 - 29 0.1661460411E+03 -0.1678617562E+04 0.1899889239E+02 - 29 0.1661916132E+03 -0.1678405032E+04 0.1900043190E+02 - 29 0.1661740330E+03 -0.1678438719E+04 0.1900050655E+02 - 29 0.1661677460E+03 -0.1678564358E+04 0.1899852904E+02 - 29 0.1661279164E+03 -0.1678678206E+04 0.1899813339E+02 - 29 0.1661548079E+03 -0.1678447314E+04 0.1900107995E+02 - 29 0.1661370349E+03 -0.1678721886E+04 0.1899718328E+02 - 29 0.1661854540E+03 -0.1678272209E+04 0.1900007391E+02 - 29 0.1662074780E+03 -0.1678182953E+04 0.1900077626E+02 - 29 0.1661552553E+03 -0.1678592245E+04 0.1899840407E+02 - 29 0.1661746098E+03 -0.1678380459E+04 0.1900253967E+02 - 29 0.1661302176E+03 -0.1678607273E+04 0.1899824994E+02 - 29 0.1661866516E+03 -0.1678309954E+04 0.1900006810E+02 - 29 0.1661384463E+03 -0.1678633507E+04 0.1899932547E+02 - 29 0.1661609427E+03 -0.1678385697E+04 0.1899964273E+02 - 29 0.1661572866E+03 -0.1678449357E+04 0.1900175952E+02 - 29 0.1661641626E+03 -0.1678426859E+04 0.1899970310E+02 - 29 0.1661809871E+03 -0.1678466598E+04 0.1900002175E+02 - 29 0.1661931908E+03 -0.1678428741E+04 0.1899910351E+02 - 29 0.1662333780E+03 -0.1678182245E+04 0.1900078284E+02 - 29 0.1661837716E+03 -0.1678383212E+04 0.1900033454E+02 - 29 0.1661569121E+03 -0.1678448834E+04 0.1900070723E+02 - 29 0.1661538644E+03 -0.1678464332E+04 0.1900037113E+02 - 29 0.1661925240E+03 -0.1678347997E+04 0.1900038510E+02 - 29 0.1661679250E+03 -0.1678498205E+04 0.1899948153E+02 - 29 0.1661924335E+03 -0.1678312825E+04 0.1900117191E+02 - 29 0.1661674123E+03 -0.1678487662E+04 0.1899959536E+02 - 29 0.1661838457E+03 -0.1678384955E+04 0.1900074633E+02 - 29 0.1661549462E+03 -0.1678427590E+04 0.1899959596E+02 - 29 0.1661498935E+03 -0.1678602387E+04 0.1899938471E+02 - 29 0.1662163576E+03 -0.1678174400E+04 0.1900095249E+02 - 29 0.1661692116E+03 -0.1678512425E+04 0.1899999841E+02 - 29 0.1661797930E+03 -0.1678440666E+04 0.1899876408E+02 - 29 0.1661923383E+03 -0.1678303657E+04 0.1900135393E+02 - 29 0.1661584954E+03 -0.1678440699E+04 0.1900047443E+02 - 29 0.1661256814E+03 -0.1678701393E+04 0.1899975427E+02 - 29 0.1661445500E+03 -0.1678427169E+04 0.1899955587E+02 - 29 0.1661783887E+03 -0.1678341764E+04 0.1900085571E+02 - 29 0.1661962878E+03 -0.1678261943E+04 0.1900102588E+02 - 29 0.1661466238E+03 -0.1678488284E+04 0.1899970902E+02 - 29 0.1661463846E+03 -0.1678577718E+04 0.1899862554E+02 - 29 0.1661344120E+03 -0.1678535089E+04 0.1900052725E+02 - 29 0.1661762136E+03 -0.1678363477E+04 0.1899914280E+02 - 29 0.1661561295E+03 -0.1678545357E+04 0.1899989100E+02 - 29 0.1661758768E+03 -0.1678364817E+04 0.1900114894E+02 - 29 0.1661820166E+03 -0.1678460938E+04 0.1899916528E+02 - 29 0.1661514204E+03 -0.1678514917E+04 0.1899961455E+02 - 29 0.1661876657E+03 -0.1678396110E+04 0.1900040839E+02 - 29 0.1661706715E+03 -0.1678323512E+04 0.1900212893E+02 - 29 0.1661699944E+03 -0.1678433254E+04 0.1899934036E+02 - 29 0.1661327642E+03 -0.1678678157E+04 0.1899818368E+02 - 29 0.1661856149E+03 -0.1678284170E+04 0.1900124930E+02 - 29 0.1661849852E+03 -0.1678472084E+04 0.1899955554E+02 - 29 0.1661652786E+03 -0.1678484505E+04 0.1899966837E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1800000000E+02, Etot,Ep,Ek (eV) = -0.3576808776E+06 -0.3576816991E+06 0.8214359814E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1800000000E+02 0.88263E+02 0.30000E+03 0.29944E+03 0.10000E+03 0.53899E+04 - TOTAL MOMENTUM - 0.40327E+00 -0.37755E+00 0.16989E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.4156226002E-03 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733240E+03 -0.485932E+00 -0.194237E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.485945E+00 0.733255E+03 -0.265727E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.194247E+00 -0.265731E+00 0.733455E+03 - Pressure Internal(Hartree/bohr^3) - -0.4671394791E-02 0.3095862699E-05 0.1237497303E-05 - 0.3095862699E-05 -0.4671487462E-02 0.1692931273E-05 - 0.1237497303E-05 0.1692931273E-05 -0.4672762854E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998272291681641 0.999064259351632 0.004717711531190 1 1 1 - 29 0.164983437986641 0.171366103677910 0.995354898079651 1 1 1 - 29 0.162072087771165 0.997285536821017 0.250576640062669 1 1 1 - 29 0.003708333352604 0.163492020372865 0.255588078189362 1 1 1 - 29 0.995873214761637 0.001410748387792 0.491808663062259 1 1 1 - 29 0.163564517564723 0.163768894984810 0.497264766244567 1 1 1 - 29 0.170370844339881 0.997845282084680 0.743790390244605 1 1 1 - 29 0.002515468625880 0.167793447632812 0.743341343646268 1 1 1 - 29 0.998240220004590 0.329859143468010 0.001350114790340 1 1 1 - 29 0.161518086253488 0.495469773535713 0.006905217956446 1 1 1 - 29 0.171474086819898 0.333701479244735 0.257460305022302 1 1 1 - 29 0.002586982823777 0.503925947627491 0.252356773991410 1 1 1 - 29 0.000856958483068 0.334389213342929 0.506433314873795 1 1 1 - 29 0.164414476926137 0.497772658820333 0.505220994981033 1 1 1 - 29 0.171425206090526 0.334115310510331 0.746057283775503 1 1 1 - 29 0.995598488834471 0.494926619720659 0.750226517249005 1 1 1 - 29 0.999150448127267 0.671226802758924 0.996334835658755 1 1 1 - 29 0.163931318992886 0.829904376486433 0.997392781857923 1 1 1 - 29 0.168806129218140 0.665977437380379 0.256688004973354 1 1 1 - 29 0.997198698439630 0.832393885857426 0.253865300916947 1 1 1 - 29 0.997957826455650 0.665011162521907 0.503927486724398 1 1 1 - 29 0.171743436007191 0.834297460450329 0.497892035618394 1 1 1 - 29 0.161401796061663 0.664668876302742 0.755707171251792 1 1 1 - 29 0.998680675835431 0.836107807130167 0.743861383216587 1 1 1 - 29 0.335533812846011 0.004988170268251 0.003095705390549 1 1 1 - 29 0.504132344339730 0.162982131466172 0.991662780041057 1 1 1 - 29 0.503791270972618 0.995337756342618 0.244428470632690 1 1 1 - 29 0.328970261235335 0.168930549084731 0.254702336548965 1 1 1 - 29 0.334970590633600 0.999942397157155 0.500797109260569 1 1 1 - 29 0.504953361794181 0.169462312559370 0.496816292051543 1 1 1 - 29 0.504035622776857 0.997100585090453 0.743335374348206 1 1 1 - 29 0.334676476188040 0.162245768732078 0.752511868733722 1 1 1 - 29 0.329519141087561 0.327759451011650 0.007037809747175 1 1 1 - 29 0.500818200089086 0.497792797397880 0.004562084781221 1 1 1 - 29 0.502582166242061 0.332686098983103 0.242578064831205 1 1 1 - 29 0.332537857231586 0.500879400838981 0.254411259106714 1 1 1 - 29 0.335787878125953 0.337579861315725 0.496097876243741 1 1 1 - 29 0.496555150778781 0.494721275120270 0.505779701938861 1 1 1 - 29 0.503091958286259 0.336671157916685 0.751130778608867 1 1 1 - 29 0.336895271005747 0.498691333733563 0.755162508327729 1 1 1 - 29 0.337541542474744 0.670187579490439 0.007023331172068 1 1 1 - 29 0.502374711378346 0.833419860987274 0.007523998916452 1 1 1 - 29 0.496777348959458 0.667811091638267 0.253273051079235 1 1 1 - 29 0.334927026694268 0.835475895246297 0.257401701778740 1 1 1 - 29 0.336587528770781 0.663094022985692 0.504379411485118 1 1 1 - 29 0.497177439241007 0.836717340015397 0.496152977730948 1 1 1 - 29 0.495853583311933 0.662965667002764 0.755986698264203 1 1 1 - 29 0.337710751389166 0.834232681158765 0.751705447883178 1 1 1 - 29 0.662927159464105 0.000999430911420 0.993163188603610 1 1 1 - 29 0.833024707196638 0.165434614567011 0.004777839580909 1 1 1 - 29 0.831342826442417 0.002485419807845 0.243206014834866 1 1 1 - 29 0.661826107127169 0.166940785754650 0.247674464228947 1 1 1 - 29 0.669099524959103 0.002526522210946 0.497193491778544 1 1 1 - 29 0.832353469227235 0.166611491975497 0.500545792839797 1 1 1 - 29 0.828068258692104 0.995513529567916 0.747058728625956 1 1 1 - 29 0.667181240449834 0.170961163686884 0.755839456281758 1 1 1 - 29 0.670294339296714 0.329774752385470 0.001674012186564 1 1 1 - 29 0.838134362479268 0.498781098210230 0.003756557720185 1 1 1 - 29 0.827996653251661 0.329929331985270 0.245612759309742 1 1 1 - 29 0.663433387240296 0.502388303812947 0.244979403598665 1 1 1 - 29 0.662330466114496 0.336691982238718 0.507399389760488 1 1 1 - 29 0.835634705845617 0.499472541246842 0.496913780784775 1 1 1 - 29 0.836567627730112 0.337463330665842 0.751923232496917 1 1 1 - 29 0.664913871189260 0.503224486475866 0.742993238946623 1 1 1 - 29 0.670698378420708 0.666132585429337 0.994366469225224 1 1 1 - 29 0.834292121894560 0.834341715913135 0.005686776440472 1 1 1 - 29 0.832233011729130 0.670700819295314 0.248661095265665 1 1 1 - 29 0.662851794233924 0.837075090199257 0.254233620140618 1 1 1 - 29 0.671357344863572 0.663409231823215 0.497940649699179 1 1 1 - 29 0.837323003645387 0.828408060605227 0.499380756470883 1 1 1 - 29 0.832010829647913 0.669285693159551 0.754545610799183 1 1 1 - 29 0.667450090363138 0.836953646483317 0.755875460420405 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001727708318360 -0.000935740648368 0.004717711531190 1 1 1 - 29 0.164983437986641 0.171366103677910 -0.004645101920349 1 1 1 - 29 0.162072087771165 -0.002714463178983 0.250576640062670 1 1 1 - 29 0.003708333352604 0.163492020372865 0.255588078189362 1 1 1 - 29 -0.004126785238363 0.001410748387792 0.491808663062259 1 1 1 - 29 0.163564517564723 0.163768894984809 0.497264766244567 1 1 1 - 29 0.170370844339881 -0.002154717915319 0.743790390244606 1 1 1 - 29 0.002515468625880 0.167793447632812 0.743341343646268 1 1 1 - 29 -0.001759779995410 0.329859143468010 0.001350114790340 1 1 1 - 29 0.161518086253488 0.495469773535713 0.006905217956446 1 1 1 - 29 0.171474086819897 0.333701479244736 0.257460305022303 1 1 1 - 29 0.002586982823777 0.503925947627491 0.252356773991410 1 1 1 - 29 0.000856958483068 0.334389213342930 0.506433314873795 1 1 1 - 29 0.164414476926137 0.497772658820333 0.505220994981033 1 1 1 - 29 0.171425206090526 0.334115310510331 0.746057283775503 1 1 1 - 29 -0.004401511165528 0.494926619720659 0.750226517249005 1 1 1 - 29 -0.000849551872732 0.671226802758924 -0.003665164341245 1 1 1 - 29 0.163931318992887 0.829904376486433 -0.002607218142078 1 1 1 - 29 0.168806129218140 0.665977437380379 0.256688004973354 1 1 1 - 29 -0.002801301560370 0.832393885857426 0.253865300916947 1 1 1 - 29 -0.002042173544349 0.665011162521907 0.503927486724398 1 1 1 - 29 0.171743436007190 0.834297460450330 0.497892035618394 1 1 1 - 29 0.161401796061663 0.664668876302742 0.755707171251792 1 1 1 - 29 -0.001319324164569 0.836107807130167 0.743861383216587 1 1 1 - 29 0.335533812846011 0.004988170268250 0.003095705390549 1 1 1 - 29 0.504132344339731 0.162982131466172 -0.008337219958943 1 1 1 - 29 0.503791270972618 -0.004662243657383 0.244428470632690 1 1 1 - 29 0.328970261235336 0.168930549084731 0.254702336548965 1 1 1 - 29 0.334970590633600 -0.000057602842845 0.500797109260569 1 1 1 - 29 0.504953361794181 0.169462312559370 0.496816292051544 1 1 1 - 29 0.504035622776858 -0.002899414909547 0.743335374348206 1 1 1 - 29 0.334676476188040 0.162245768732079 0.752511868733723 1 1 1 - 29 0.329519141087561 0.327759451011650 0.007037809747175 1 1 1 - 29 0.500818200089087 0.497792797397880 0.004562084781221 1 1 1 - 29 0.502582166242061 0.332686098983104 0.242578064831205 1 1 1 - 29 0.332537857231586 0.500879400838981 0.254411259106714 1 1 1 - 29 0.335787878125953 0.337579861315725 0.496097876243741 1 1 1 - 29 0.496555150778782 0.494721275120270 0.505779701938861 1 1 1 - 29 0.503091958286259 0.336671157916685 0.751130778608867 1 1 1 - 29 0.336895271005747 0.498691333733563 0.755162508327728 1 1 1 - 29 0.337541542474744 0.670187579490438 0.007023331172068 1 1 1 - 29 0.502374711378346 0.833419860987274 0.007523998916452 1 1 1 - 29 0.496777348959459 0.667811091638267 0.253273051079235 1 1 1 - 29 0.334927026694267 0.835475895246297 0.257401701778741 1 1 1 - 29 0.336587528770781 0.663094022985692 0.504379411485119 1 1 1 - 29 0.497177439241007 0.836717340015397 0.496152977730948 1 1 1 - 29 0.495853583311934 0.662965667002765 0.755986698264203 1 1 1 - 29 0.337710751389165 0.834232681158766 0.751705447883178 1 1 1 - 29 0.662927159464105 0.000999430911420 -0.006836811396389 1 1 1 - 29 0.833024707196638 0.165434614567011 0.004777839580909 1 1 1 - 29 0.831342826442417 0.002485419807845 0.243206014834867 1 1 1 - 29 0.661826107127169 0.166940785754650 0.247674464228947 1 1 1 - 29 0.669099524959104 0.002526522210946 0.497193491778544 1 1 1 - 29 0.832353469227235 0.166611491975498 0.500545792839797 1 1 1 - 29 0.828068258692104 -0.004486470432084 0.747058728625956 1 1 1 - 29 0.667181240449834 0.170961163686884 0.755839456281758 1 1 1 - 29 0.670294339296714 0.329774752385470 0.001674012186564 1 1 1 - 29 0.838134362479268 0.498781098210230 0.003756557720185 1 1 1 - 29 0.827996653251661 0.329929331985270 0.245612759309742 1 1 1 - 29 0.663433387240296 0.502388303812946 0.244979403598665 1 1 1 - 29 0.662330466114497 0.336691982238718 0.507399389760489 1 1 1 - 29 0.835634705845617 0.499472541246842 0.496913780784776 1 1 1 - 29 0.836567627730111 0.337463330665842 0.751923232496917 1 1 1 - 29 0.664913871189260 0.503224486475866 0.742993238946624 1 1 1 - 29 0.670698378420708 0.666132585429336 -0.005633530774777 1 1 1 - 29 0.834292121894560 0.834341715913135 0.005686776440473 1 1 1 - 29 0.832233011729130 0.670700819295314 0.248661095265665 1 1 1 - 29 0.662851794233925 0.837075090199257 0.254233620140618 1 1 1 - 29 0.671357344863572 0.663409231823216 0.497940649699179 1 1 1 - 29 0.837323003645387 0.828408060605226 0.499380756470883 1 1 1 - 29 0.832010829647913 0.669285693159551 0.754545610799183 1 1 1 - 29 0.667450090363138 0.836953646483317 0.755875460420406 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.226816278716812 -0.121501071434402 0.539296596641537 - 29 0.074824045555853 0.555352471379503 -0.223901439975362 - 29 -0.519244278236396 -0.058022403593792 0.224256181714579 - 29 0.352375953514599 -0.560173191914038 0.373510309445379 - 29 -0.086410034952064 0.286530610115254 -0.539877113246928 - 29 -0.434735944703472 -0.166934490195645 -0.309303001155131 - 29 0.387618648883931 -0.103890150438425 -0.412025852923437 - 29 0.303450148619857 0.340356484415674 -0.389519850149599 - 29 -0.198585723789793 -0.053205260123047 -0.183056234731812 - 29 -0.370473697815808 -0.302980019341718 0.337543806691531 - 29 0.708267885329286 0.002693743381941 0.149447973552473 - 29 0.259821316766758 0.337992042246037 0.011583843502654 - 29 0.125639794004950 0.168148960951573 0.633799067434547 - 29 -0.220953380762117 -0.352142220360509 0.004639609975581 - 29 0.152150381735196 0.117661226899727 -0.192398441451464 - 29 -0.426341131011398 -0.511181842242079 -0.211413074398710 - 29 0.021847834010468 0.380524015032886 -0.289096825938097 - 29 -0.325381546348476 -0.392707701134600 -0.203893936309698 - 29 0.111547421940668 -0.151437572923627 0.224215094853181 - 29 -0.361524515551833 0.090251859385322 0.108235089389948 - 29 -0.280130014839756 -0.056280831788482 0.037243353323560 - 29 0.408389938500926 0.257949089279911 -0.285894717041500 - 29 -0.505406763661433 0.056154795506238 0.254312661159953 - 29 -0.180105311251499 -0.056134197321310 -0.198368979400378 - 29 0.268963049651763 0.452675842126713 0.004532187835539 - 29 0.481956337204030 -0.371945915392881 -0.355948966486858 - 29 0.423687767056677 -0.754505344948753 -0.371414157929772 - 29 -0.478666808934171 0.447359088776465 0.070957074722362 - 29 -0.058210627027548 -0.316453515023093 0.200642355022993 - 29 0.479140873693392 0.202917463508232 -0.198495167087618 - 29 0.250962261416436 -0.284098479256943 -0.157417908562990 - 29 -0.082512473243251 -0.436661050972006 0.383114883089915 - 29 -0.467257379097076 -0.419910959491265 0.404895569500632 - 29 0.084765755671237 -0.131884839108531 0.166600869320667 - 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29 -0.341826888004239 0.114688769167814 -0.097647355803415 - 29 0.072190770011776 0.167770725812019 -0.092397817777196 - 29 0.114562254456533 -0.262082623513777 -0.002056082981412 - 29 -0.529628003467260 -0.490813506890472 -0.143624829274415 - 29 -0.248328700577418 0.259089606152732 0.505941726557099 - 29 0.205819085389326 -0.540021550584211 0.281213006952819 - 29 0.354051267883290 -0.197199394274274 0.022051873112857 - 29 -0.441428503473903 -0.253708549751386 -0.565249356382122 - 29 -0.293078258892501 0.151944386363750 -0.289007223883673 - 29 -0.589051571733256 0.160672811331468 0.522034412777621 - 29 0.258960266958623 0.052469734506413 0.112115378909320 - 29 0.492023958052323 0.449257424662611 0.063532356456189 - 29 -0.333631214248055 0.170420790685995 -0.556094138388301 - 29 0.392263179759272 -0.037545068989097 -0.377729563642434 - 29 0.212925917262393 -0.109558933169534 0.257435180609906 - 29 -0.023009804477578 0.419186047976079 0.055755703431511 - 29 -0.555456525540319 0.438107247007153 0.122839850373083 - 29 0.573424946653813 -0.350275877007545 -0.110537476492204 - 29 0.574387224986462 -0.464984047309007 0.008419163809586 - 29 -0.180635035810593 0.235440034704471 0.182904691507271 - 29 0.199725188583125 0.604860710807068 0.516228828920437 - Velocity (bohr/fs) - 29 -0.000941094744131 -0.000502635743785 0.001455820069188 - 29 -0.001500738782545 0.002701886135992 -0.002048507858711 - 29 -0.002688893572286 -0.002053935171462 -0.000138166761486 - 29 0.002305533882341 -0.001461971949318 0.002288833243988 - 29 -0.003121187041595 0.000575939730113 -0.003331546793129 - 29 -0.001638212318569 -0.001980290357402 -0.000874056416502 - 29 0.002210521422290 -0.001525933226295 -0.002528916925319 - 29 0.001417171187783 0.000229726186363 -0.002807809210076 - 29 -0.001005815558587 -0.002692430232210 0.001082388681656 - 29 -0.003395524774748 -0.003015024363667 0.003030533490656 - 29 0.002491765289861 0.000283203431949 0.003702319590939 - 29 0.001555464698877 0.002466497674859 0.001230047161766 - 29 0.000429546138281 0.000528036327801 0.002196420402138 - 29 -0.001386380575326 -0.001114201545562 0.002783661146151 - 29 0.003530406641089 0.000412992291113 -0.001746766678747 - 29 -0.002727282150137 -0.003094150657959 0.000524677453593 - 29 -0.000709084632583 0.002931314478209 -0.001406967818833 - 29 -0.001548219894720 -0.001991564407989 -0.000993928510806 - 29 0.001495843103947 -0.000257372139083 0.003141190764419 - 29 -0.001558750108838 -0.000932938680403 0.001868164048297 - 29 -0.001093824650488 -0.001206609069903 0.002020540735459 - 29 0.003279747393671 0.000270350233815 -0.000588212299384 - 29 -0.003231429417349 -0.001692127203325 0.002563947548281 - 29 -0.000720759972340 0.002340050077865 -0.002918796905895 - 29 0.001237081433996 0.003109679563380 0.001646459253509 - 29 0.002373180901967 -0.002247205866459 -0.003742592128864 - 29 0.002208442487079 -0.002279912394399 -0.002272328718689 - 29 -0.002547457560509 0.000945955110064 0.002361367101697 - 29 0.001426456465343 0.000568882033591 0.000028922883512 - 29 0.003038459997465 0.001847482201004 -0.001337228008945 - 29 0.002748672706149 -0.001798220602205 -0.003269196809837 - 29 0.001245501673124 -0.002689238572575 0.000579674335146 - 29 -0.002149738083655 -0.003665675773976 0.002967034156637 - 29 0.000499930688287 -0.001537349185704 0.002123367232339 - 29 0.001590606594286 -0.000564208392978 -0.003469730009883 - 29 -0.000463787291319 0.000628792064612 0.001773335893160 - 29 0.001915598696456 0.002307854992924 -0.001331527888160 - 29 -0.002066934995184 -0.003118025151725 0.002090946763198 - 29 0.001644842723378 0.001865988925980 0.001294720045211 - 29 0.001814300022847 -0.000965979374641 0.003256868929611 - 29 0.002357574636903 0.002266530074981 0.003341406621933 - 29 0.001544987306581 -0.000143953599756 0.003077150387336 - 29 -0.001707267537181 0.000568083434610 0.001876180140619 - 29 0.000722142463833 0.001603784205343 0.002970310581081 - 29 0.001925725457077 -0.002484930646026 0.002544389511863 - 29 -0.001339556011324 0.001823494431896 -0.001206220133690 - 29 -0.002292735989899 -0.002107986757074 0.002745243595218 - 29 0.003014266929962 0.000428403140551 0.001180397140742 - 29 -0.002146020349308 0.000646270838457 -0.002967499222157 - 29 0.000114730323855 -0.001171223503406 0.001661611094886 - 29 -0.001846283370722 0.001657613902427 -0.002903988939209 - 29 -0.003237192686472 0.000008001536566 -0.001035164604206 - 29 0.001831124216487 0.001698248862367 -0.001317725389726 - 29 -0.001018867771751 0.000461435130636 0.000296833016774 - 29 -0.003197905897825 -0.002637634967357 -0.001285276986139 - 29 0.000887811649011 0.002957328144926 0.002176201677084 - 29 0.002525113079675 -0.001820368222982 0.000343216236043 - 29 0.003160535269571 -0.000596077519563 0.001936243038686 - 29 -0.003407402937767 -0.002240998254270 -0.001253985312434 - 29 -0.002041752041815 0.001625080728730 -0.002130797722944 - 29 -0.002348312843072 0.002379834651710 0.002950735986402 - 29 0.001349743802505 -0.000517324897465 -0.001869500474458 - 29 0.001662427968487 0.002459584911138 0.000907399504575 - 29 -0.000754414496151 0.002238951687901 -0.002663133862468 - 29 0.002482588808217 -0.000343017612315 -0.002270024807841 - 29 0.000365485184741 0.001012798366968 0.002559476592471 - 29 -0.000838173092802 0.002445427549597 -0.000823873630218 - 29 -0.002010876365738 0.002168674780683 0.002020466738558 - 29 0.002621195324369 -0.001919498281973 -0.000858994206235 - 29 0.002104940786958 -0.003053045931448 -0.000363543940424 - 29 -0.000724461204452 0.001644103497313 0.002090034077888 - 29 0.000226950520800 0.001744280634704 0.002133751419657 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459015E+06 - 29 0.1661379108E+03 -0.1678582277E+04 0.1899914392E+02 - 29 0.1661707679E+03 -0.1678483920E+04 0.1900019776E+02 - 29 0.1661710436E+03 -0.1678437327E+04 0.1900016065E+02 - 29 0.1661840671E+03 -0.1678370936E+04 0.1900085789E+02 - 29 0.1661999199E+03 -0.1678372967E+04 0.1900062443E+02 - 29 0.1661932033E+03 -0.1678312909E+04 0.1900094466E+02 - 29 0.1661469844E+03 -0.1678579592E+04 0.1900036752E+02 - 29 0.1661471925E+03 -0.1678641529E+04 0.1899822464E+02 - 29 0.1661663246E+03 -0.1678476725E+04 0.1899940473E+02 - 29 0.1661406798E+03 -0.1678765693E+04 0.1899763418E+02 - 29 0.1662032099E+03 -0.1678282134E+04 0.1900159426E+02 - 29 0.1661562369E+03 -0.1678535621E+04 0.1899980065E+02 - 29 0.1661775125E+03 -0.1678353308E+04 0.1900062224E+02 - 29 0.1661727300E+03 -0.1678335831E+04 0.1900081919E+02 - 29 0.1661680562E+03 -0.1678457784E+04 0.1899960326E+02 - 29 0.1662125377E+03 -0.1678317114E+04 0.1900158567E+02 - 29 0.1661838734E+03 -0.1678400428E+04 0.1900037373E+02 - 29 0.1661285255E+03 -0.1678589355E+04 0.1900041470E+02 - 29 0.1661456598E+03 -0.1678599406E+04 0.1899861155E+02 - 29 0.1661917055E+03 -0.1678343551E+04 0.1899983514E+02 - 29 0.1661735563E+03 -0.1678372652E+04 0.1899989995E+02 - 29 0.1661687525E+03 -0.1678567041E+04 0.1899840606E+02 - 29 0.1661289264E+03 -0.1678739994E+04 0.1899856271E+02 - 29 0.1661539403E+03 -0.1678407430E+04 0.1900071567E+02 - 29 0.1661369859E+03 -0.1678739480E+04 0.1899720106E+02 - 29 0.1661887035E+03 -0.1678351425E+04 0.1900093593E+02 - 29 0.1662116083E+03 -0.1678254149E+04 0.1900150048E+02 - 29 0.1661560093E+03 -0.1678598125E+04 0.1899849685E+02 - 29 0.1661733817E+03 -0.1678272329E+04 0.1900176010E+02 - 29 0.1661304383E+03 -0.1678634121E+04 0.1899842066E+02 - 29 0.1661889376E+03 -0.1678353848E+04 0.1900051230E+02 - 29 0.1661378556E+03 -0.1678611842E+04 0.1899914112E+02 - 29 0.1661639440E+03 -0.1678506027E+04 0.1900076221E+02 - 29 0.1661569021E+03 -0.1678390648E+04 0.1900140206E+02 - 29 0.1661644420E+03 -0.1678420706E+04 0.1899973337E+02 - 29 0.1661801962E+03 -0.1678387651E+04 0.1899940939E+02 - 29 0.1661955797E+03 -0.1678446626E+04 0.1899927405E+02 - 29 0.1662381429E+03 -0.1678264188E+04 0.1900159202E+02 - 29 0.1661842364E+03 -0.1678346846E+04 0.1900015953E+02 - 29 0.1661563568E+03 -0.1678410353E+04 0.1900054146E+02 - 29 0.1661555345E+03 -0.1678522256E+04 0.1900092107E+02 - 29 0.1661936063E+03 -0.1678338699E+04 0.1900037414E+02 - 29 0.1661678171E+03 -0.1678455593E+04 0.1899911010E+02 - 29 0.1661940264E+03 -0.1678310035E+04 0.1900120304E+02 - 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29 0.1661774891E+03 -0.1678383185E+04 0.1900127693E+02 - 29 0.1661835182E+03 -0.1678478662E+04 0.1899928610E+02 - 29 0.1661521109E+03 -0.1678522053E+04 0.1899960399E+02 - 29 0.1661879102E+03 -0.1678344293E+04 0.1899991976E+02 - 29 0.1661707997E+03 -0.1678283074E+04 0.1900178687E+02 - 29 0.1661713633E+03 -0.1678454741E+04 0.1899949692E+02 - 29 0.1661333320E+03 -0.1678700356E+04 0.1899828151E+02 - 29 0.1661882940E+03 -0.1678325067E+04 0.1900161415E+02 - 29 0.1661852264E+03 -0.1678426311E+04 0.1899909530E+02 - 29 0.1661664386E+03 -0.1678483935E+04 0.1899968762E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1900000000E+02, Etot,Ep,Ek (eV) = -0.3576808778E+06 -0.3576816395E+06 0.7616694634E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1900000000E+02 0.81841E+02 0.30000E+03 0.28799E+03 0.10000E+03 0.54717E+04 - TOTAL MOMENTUM - 0.40318E+00 -0.37738E+00 0.17001E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9387058376E-02 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.733087E+03 -0.510452E+00 -0.186069E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.510426E+00 0.733113E+03 -0.261760E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.186103E+00 -0.261739E+00 0.733326E+03 - Pressure Internal(Hartree/bohr^3) - -0.4670420871E-02 0.3251954961E-05 0.1185531294E-05 - 0.3251954961E-05 -0.4670583574E-02 0.1667576296E-05 - 0.1185531294E-05 0.1667576296E-05 -0.4671939318E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998228026265201 0.999040619842106 0.004818450546779 1 1 1 - 29 0.164909798624864 0.171493859564040 0.995207539111505 1 1 1 - 29 0.161944712557686 0.997185873901813 0.250564192066591 1 1 1 - 29 0.003818197257530 0.163424707196206 0.255751432021071 1 1 1 - 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29 -0.368150822365092 -0.595198782565507 0.523370007962044 - 29 0.431211481648162 0.431441615099845 -0.367306409549240 - 29 0.550329856601207 -0.040799194499920 -0.258553779234784 - 29 0.530117618932261 0.286541083781257 0.212970150537454 - 29 0.191299069959769 0.118868246750412 0.504734149440900 - 29 -0.458271075776306 0.183622811166603 -0.073374405258229 - 29 0.283076802271031 0.067012944066213 0.530466376639992 - 29 0.360948009962472 -0.209445736357553 -0.106342142386102 - 29 -0.477348821442651 0.460158212192245 -0.439395865258149 - 29 -0.533682367379704 -0.437731149941557 0.221101447818895 - 29 0.260797353222692 0.145233236853918 -0.141368711382492 - 29 -0.458264345862478 0.083895936869851 -0.366323910498970 - 29 -0.186653543444097 0.093829073858672 0.469719859532893 - 29 0.122411258670114 0.172953162282856 -0.396897266455344 - 29 -0.351886327652888 0.116649442675691 -0.097201999714344 - 29 0.075974672962482 0.172264281385734 -0.093724587418919 - 29 0.115311782250596 -0.267079741748763 -0.001604622579859 - 29 -0.543600057688351 -0.502435542777254 -0.146806288444100 - 29 -0.252750103277855 0.265891884406684 0.520141435162557 - 29 0.212831703694465 -0.552347539637577 0.285484359703861 - 29 0.361466759443302 -0.201356882722880 0.019677964334357 - 29 -0.450283630204201 -0.260392370215312 -0.577612411825429 - 29 -0.301928426616905 0.157177104829121 -0.296968957035122 - 29 -0.602744052404185 0.164168478284860 0.535167902950562 - 29 0.265700037247309 0.053808545151227 0.112535039494627 - 29 0.503677387372291 0.460714675943131 0.065777650551699 - 29 -0.338901725211232 0.174255348504027 -0.567948532430082 - 29 0.401915441979228 -0.038558713844559 -0.386214433462567 - 29 0.218522638722431 -0.111375805682142 0.266525797055841 - 29 -0.024896698445923 0.430598536949639 0.056674423418509 - 29 -0.569333648453474 0.448478941645439 0.126849455411638 - 29 0.584269490379002 -0.356782866707690 -0.112360420229186 - 29 0.588939975033703 -0.474338173926902 0.006078255897624 - 29 -0.186948206457056 0.240283214438322 0.190024069623850 - 29 0.202952060631785 0.619003068929210 0.527689404487533 - Velocity (bohr/fs) - 29 -0.000875794079064 -0.000467706665760 0.001300429693124 - 29 -0.001522632443284 0.002541506583419 -0.001984227151237 - 29 -0.002539138856632 -0.002037848556982 -0.000203044482475 - 29 0.002203849321044 -0.001300162988700 0.002180972769496 - 29 -0.003097311474969 0.000493037213446 -0.003176033794782 - 29 -0.001512892891998 -0.001932822371228 -0.000784619697706 - 29 0.002099132520690 -0.001496415206064 -0.002410155314381 - 29 0.001329792431670 0.000131326257455 -0.002695857467122 - 29 -0.000948846450535 -0.002677741087642 0.001135652971838 - 29 -0.003289360130849 -0.002928276519538 0.002933679003802 - 29 0.002287245304051 0.000282587767061 0.003660161063185 - 29 0.001480878175352 0.002369776651471 0.001227288517208 - 29 0.000393623801568 0.000479456538311 0.002013841433972 - 29 -0.001322640680898 -0.001012304766228 0.002783266842626 - 29 0.003487296419554 0.000378751056633 -0.001691406835924 - 29 -0.002604260180039 -0.002946785545399 0.000586082186496 - 29 -0.000715920233895 0.002822133651060 -0.001323634165648 - 29 -0.001454600447676 -0.001878471124863 -0.000935309069756 - 29 0.001464006372606 -0.000213530990724 0.003077217288003 - 29 -0.001454402102910 -0.000959353391680 0.001837308867847 - 29 -0.001013102298075 -0.001190783264383 0.002010663457378 - 29 0.003162557661118 0.000195651146364 -0.000505273140685 - 29 -0.003085918308461 -0.001709026888587 0.002491169619421 - 29 -0.000668647935549 0.002356967260446 -0.002862086729291 - 29 0.001159628038352 0.002979553605393 0.001645604200122 - 29 0.002234389889191 -0.002140093238607 -0.003640873193516 - 29 0.002086515214441 -0.002061988187351 -0.002165172806087 - 29 -0.002410022937552 0.000816899470135 0.002341678661179 - 29 0.001443717782280 0.000660475858868 -0.000029152998367 - 29 0.002900749806911 0.001789303290901 -0.001279943297086 - 29 0.002676949148390 -0.001716109757483 -0.003224594375407 - 29 0.001269690257113 -0.002563757391304 0.000469002881378 - 29 -0.002014949292957 -0.003544855618371 0.002850626945044 - 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29 -0.001882345481105 0.001609013119506 -0.002792866042256 - 29 -0.003138995085011 -0.000025190664907 -0.001007635317056 - 29 0.001810624654521 0.001650162029198 -0.001291565826208 - 29 -0.001052276752423 0.000537558308841 0.000297481700351 - 29 -0.003045234054155 -0.002496206681647 -0.001244136312152 - 29 0.000960082267482 0.002883226105655 0.002029870088022 - 29 0.002466089128347 -0.001664377111422 0.000262041530232 - 29 0.003059176952369 -0.000539135082516 0.001931059992238 - 29 -0.003280864538135 -0.002168159721291 -0.001090513379737 - 29 -0.001957221229597 0.001581399367263 -0.002047599746452 - 29 -0.002178274142316 0.002334211359468 0.002800260982146 - 29 0.001275019564124 -0.000532790195517 -0.001902513515562 - 29 0.001520242391980 0.002330032308619 0.000889221574287 - 29 -0.000658224013265 0.002190423657522 -0.002502948143486 - 29 0.002369661379225 -0.000332239810288 -0.002161347485943 - 29 0.000303727060426 0.001044922093471 0.002485355599693 - 29 -0.000831647257511 0.002324505578518 -0.000840349113368 - 29 -0.001850312235610 0.002042356970371 0.001985477874413 - 29 0.002456163361722 -0.001818837906682 -0.000827366900352 - 29 0.001938885947831 -0.002919528484718 -0.000365775354282 - 29 -0.000672016566559 0.001576523775808 0.002037390073748 - 29 0.000169263301649 0.001569389260709 0.001984842966930 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459029E+06 - 29 0.1661373941E+03 -0.1678553036E+04 0.1899878650E+02 - 29 0.1661716794E+03 -0.1678494129E+04 0.1900026604E+02 - 29 0.1661718990E+03 -0.1678441266E+04 0.1900015196E+02 - 29 0.1661859082E+03 -0.1678395529E+04 0.1900104893E+02 - 29 0.1662023980E+03 -0.1678421908E+04 0.1900099535E+02 - 29 0.1661941192E+03 -0.1678277850E+04 0.1900073275E+02 - 29 0.1661477423E+03 -0.1678611082E+04 0.1900053260E+02 - 29 0.1661473079E+03 -0.1678633387E+04 0.1899801638E+02 - 29 0.1661658474E+03 -0.1678418668E+04 0.1899896993E+02 - 29 0.1661424101E+03 -0.1678868278E+04 0.1899832394E+02 - 29 0.1662059869E+03 -0.1678337113E+04 0.1900210698E+02 - 29 0.1661567235E+03 -0.1678520119E+04 0.1899963981E+02 - 29 0.1661782349E+03 -0.1678333423E+04 0.1900045308E+02 - 29 0.1661728746E+03 -0.1678300570E+04 0.1900057790E+02 - 29 0.1661685150E+03 -0.1678456812E+04 0.1899958604E+02 - 29 0.1662155873E+03 -0.1678353576E+04 0.1900191331E+02 - 29 0.1661851976E+03 -0.1678396914E+04 0.1900030841E+02 - 29 0.1661278587E+03 -0.1678565795E+04 0.1900017425E+02 - 29 0.1661455692E+03 -0.1678595531E+04 0.1899845245E+02 - 29 0.1661918932E+03 -0.1678287491E+04 0.1899934246E+02 - 29 0.1661735006E+03 -0.1678323619E+04 0.1899946772E+02 - 29 0.1661696218E+03 -0.1678565587E+04 0.1899827604E+02 - 29 0.1661296445E+03 -0.1678785189E+04 0.1899884061E+02 - 29 0.1661535809E+03 -0.1678387637E+04 0.1900051783E+02 - 29 0.1661367864E+03 -0.1678748495E+04 0.1899715700E+02 - 29 0.1661920819E+03 -0.1678438317E+04 0.1900174228E+02 - 29 0.1662157854E+03 -0.1678331898E+04 0.1900220049E+02 - 29 0.1661566635E+03 -0.1678597792E+04 0.1899852085E+02 - 29 0.1661723775E+03 -0.1678176132E+04 0.1900111799E+02 - 29 0.1661306863E+03 -0.1678657162E+04 0.1899854108E+02 - 29 0.1661911430E+03 -0.1678395840E+04 0.1900089726E+02 - 29 0.1661372424E+03 -0.1678588734E+04 0.1899894376E+02 - 29 0.1661666414E+03 -0.1678613997E+04 0.1900165829E+02 - 29 0.1661566616E+03 -0.1678339604E+04 0.1900111265E+02 - 29 0.1661648480E+03 -0.1678418547E+04 0.1899976749E+02 - 29 0.1661795675E+03 -0.1678320643E+04 0.1899890629E+02 - 29 0.1661975332E+03 -0.1678446586E+04 0.1899931219E+02 - 29 0.1662425980E+03 -0.1678336285E+04 0.1900226071E+02 - 29 0.1661848411E+03 -0.1678321031E+04 0.1900004554E+02 - 29 0.1661561039E+03 -0.1678383862E+04 0.1900044107E+02 - 29 0.1661572197E+03 -0.1678585092E+04 0.1900144241E+02 - 29 0.1661947305E+03 -0.1678336307E+04 0.1900040135E+02 - 29 0.1661678197E+03 -0.1678422678E+04 0.1899883092E+02 - 29 0.1661955486E+03 -0.1678309287E+04 0.1900124786E+02 - 29 0.1661680467E+03 -0.1678477906E+04 0.1899946133E+02 - 29 0.1661868080E+03 -0.1678364080E+04 0.1900069254E+02 - 29 0.1661584578E+03 -0.1678549575E+04 0.1900064116E+02 - 29 0.1661481713E+03 -0.1678536055E+04 0.1899870142E+02 - 29 0.1662209257E+03 -0.1678181081E+04 0.1900127669E+02 - 29 0.1661685766E+03 -0.1678389444E+04 0.1899895841E+02 - 29 0.1661824607E+03 -0.1678443789E+04 0.1899866483E+02 - 29 0.1661941808E+03 -0.1678246300E+04 0.1900114213E+02 - 29 0.1661574255E+03 -0.1678335341E+04 0.1899970787E+02 - 29 0.1661201405E+03 -0.1678497192E+04 0.1899793943E+02 - 29 0.1661483267E+03 -0.1678580027E+04 0.1900066359E+02 - 29 0.1661805194E+03 -0.1678343801E+04 0.1900102525E+02 - 29 0.1661997016E+03 -0.1678236882E+04 0.1900101257E+02 - 29 0.1661461038E+03 -0.1678477580E+04 0.1899947609E+02 - 29 0.1661503199E+03 -0.1678724870E+04 0.1899963621E+02 - 29 0.1661334605E+03 -0.1678510345E+04 0.1900028320E+02 - 29 0.1661818678E+03 -0.1678530933E+04 0.1900047872E+02 - 29 0.1661533494E+03 -0.1678393336E+04 0.1899852222E+02 - 29 0.1661787813E+03 -0.1678387822E+04 0.1900132723E+02 - 29 0.1661848201E+03 -0.1678487552E+04 0.1899933798E+02 - 29 0.1661527851E+03 -0.1678526853E+04 0.1899958401E+02 - 29 0.1661880875E+03 -0.1678293530E+04 0.1899949732E+02 - 29 0.1661711400E+03 -0.1678251585E+04 0.1900154442E+02 - 29 0.1661726242E+03 -0.1678471117E+04 0.1899961298E+02 - 29 0.1661339783E+03 -0.1678724506E+04 0.1899838189E+02 - 29 0.1661905504E+03 -0.1678351585E+04 0.1900185701E+02 - 29 0.1661856815E+03 -0.1678393317E+04 0.1899876177E+02 - 29 0.1661677452E+03 -0.1678489317E+04 0.1899974651E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2000000000E+02, Etot,Ep,Ek (eV) = -0.3576808662E+06 -0.3576815833E+06 0.7170841462E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2000000000E+02 0.77050E+02 0.30000E+03 0.27744E+03 0.10000E+03 0.55488E+04 - TOTAL MOMENTUM - 0.40672E+00 -0.38060E+00 0.17168E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1855550215E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732897E+03 -0.526311E+00 -0.184193E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.526310E+00 0.732912E+03 -0.264125E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.184197E+00 -0.264138E+00 0.733145E+03 - Pressure Internal(Hartree/bohr^3) - -0.4669206310E-02 0.3353069652E-05 0.1173488460E-05 - 0.3353069652E-05 -0.4669303298E-02 0.1682753113E-05 - 0.1173488460E-05 0.1682753113E-05 -0.4670788821E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998186780107414 0.999018592985278 0.004908170326622 1 1 1 - 29 0.164834769823307 0.171614253595853 0.995064291432414 1 1 1 - 29 0.161824169035471 0.997086563520891 0.250546902501496 1 1 1 - 29 0.003923514785437 0.163365073883305 0.255907499876473 1 1 1 - 29 0.995570796663108 0.001458888001066 0.491343506372896 1 1 1 - 29 0.163416800360505 0.163580176326378 0.497149852133264 1 1 1 - 29 0.170575801339071 0.997699173743661 0.743437402858662 1 1 1 - 29 0.002645308101785 0.167806270184689 0.742946512792622 1 1 1 - 29 0.998147575676861 0.329597691762354 0.001516440658004 1 1 1 - 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29 0.001042663531591 0.002832355913791 0.001896905119396 - 29 0.002426896626247 -0.001518916144189 0.000181605858426 - 29 0.002982407965923 -0.000485638563968 0.001943625719055 - 29 -0.003180665524231 -0.002112652475751 -0.000932807214736 - 29 -0.001887155593314 0.001550290310670 -0.001980070207381 - 29 -0.002023241905274 0.002308135552247 0.002670657357810 - 29 0.001209423529150 -0.000553328448445 -0.001952751864000 - 29 0.001387731531584 0.002217363993102 0.000878337418586 - 29 -0.000565702121125 0.002160174771893 -0.002360907389860 - 29 0.002274582532963 -0.000324298036941 -0.002069041061500 - 29 0.000242853409505 0.001086994522990 0.002430458450463 - 29 -0.000832134888216 0.002220345578953 -0.000864435632595 - 29 -0.001701570745487 0.001930576442446 0.001967004641268 - 29 0.002309443861340 -0.001731994456438 -0.000802750493564 - 29 0.001785281193211 -0.002808688119208 -0.000370705584427 - 29 -0.000623646848500 0.001521163075635 0.002000738364355 - 29 0.000112003450349 0.001403553337214 0.001849798016544 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459052E+06 - 29 0.1661381081E+03 -0.1678607445E+04 0.1899926959E+02 - 29 0.1661722330E+03 -0.1678478428E+04 0.1900012676E+02 - 29 0.1661723662E+03 -0.1678440937E+04 0.1900021060E+02 - 29 0.1661864296E+03 -0.1678359938E+04 0.1900084588E+02 - 29 0.1662026454E+03 -0.1678355517E+04 0.1900052662E+02 - 29 0.1661962388E+03 -0.1678302485E+04 0.1900102286E+02 - 29 0.1661472239E+03 -0.1678586116E+04 0.1900040628E+02 - 29 0.1661476374E+03 -0.1678646518E+04 0.1899808790E+02 - 29 0.1661679989E+03 -0.1678490605E+04 0.1899948561E+02 - 29 0.1661406953E+03 -0.1678763383E+04 0.1899724463E+02 - 29 0.1662064332E+03 -0.1678265858E+04 0.1900155326E+02 - 29 0.1661578060E+03 -0.1678540188E+04 0.1899984083E+02 - 29 0.1661795762E+03 -0.1678353631E+04 0.1900071772E+02 - 29 0.1661741312E+03 -0.1678328227E+04 0.1900088088E+02 - 29 0.1661691051E+03 -0.1678462460E+04 0.1899956950E+02 - 29 0.1662164814E+03 -0.1678294184E+04 0.1900153263E+02 - 29 0.1661865633E+03 -0.1678400586E+04 0.1900044362E+02 - 29 0.1661281408E+03 -0.1678603027E+04 0.1900053992E+02 - 29 0.1661458163E+03 -0.1678619099E+04 0.1899864245E+02 - 29 0.1661941600E+03 -0.1678345513E+04 0.1899992208E+02 - 29 0.1661754284E+03 -0.1678385780E+04 0.1900006278E+02 - 29 0.1661705050E+03 -0.1678572627E+04 0.1899833806E+02 - 29 0.1661288046E+03 -0.1678744465E+04 0.1899841736E+02 - 29 0.1661542110E+03 -0.1678417835E+04 0.1900085519E+02 - 29 0.1661369750E+03 -0.1678756862E+04 0.1899702316E+02 - 29 0.1661916965E+03 -0.1678333526E+04 0.1900083795E+02 - 29 0.1662163428E+03 -0.1678238230E+04 0.1900146283E+02 - 29 0.1661576260E+03 -0.1678601222E+04 0.1899837823E+02 - 29 0.1661752117E+03 -0.1678279724E+04 0.1900204744E+02 - 29 0.1661300381E+03 -0.1678639413E+04 0.1899826763E+02 - 29 0.1661911518E+03 -0.1678339443E+04 0.1900042762E+02 - 29 0.1661377500E+03 -0.1678622399E+04 0.1899912884E+02 - 29 0.1661648849E+03 -0.1678484261E+04 0.1900051084E+02 - 29 0.1661583000E+03 -0.1678395034E+04 0.1900159210E+02 - 29 0.1661655636E+03 -0.1678424718E+04 0.1899971577E+02 - 29 0.1661818402E+03 -0.1678398216E+04 0.1899949697E+02 - 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29 0.1661472453E+03 -0.1678497339E+04 0.1900003198E+02 - 29 0.1661816054E+03 -0.1678337109E+04 0.1900099894E+02 - 29 0.1662016205E+03 -0.1678240202E+04 0.1900108202E+02 - 29 0.1661460945E+03 -0.1678482476E+04 0.1899955591E+02 - 29 0.1661494311E+03 -0.1678651295E+04 0.1899900806E+02 - 29 0.1661335478E+03 -0.1678526686E+04 0.1900044895E+02 - 29 0.1661813373E+03 -0.1678432430E+04 0.1899965980E+02 - 29 0.1661550019E+03 -0.1678478585E+04 0.1899922025E+02 - 29 0.1661793581E+03 -0.1678368601E+04 0.1900130079E+02 - 29 0.1661858822E+03 -0.1678474673E+04 0.1899918485E+02 - 29 0.1661531181E+03 -0.1678522466E+04 0.1899958924E+02 - 29 0.1661901009E+03 -0.1678345099E+04 0.1900000283E+02 - 29 0.1661725311E+03 -0.1678280601E+04 0.1900198843E+02 - 29 0.1661732908E+03 -0.1678448000E+04 0.1899943107E+02 - 29 0.1661338155E+03 -0.1678711993E+04 0.1899820391E+02 - 29 0.1661911146E+03 -0.1678299694E+04 0.1900158582E+02 - 29 0.1661874979E+03 -0.1678436696E+04 0.1899915733E+02 - 29 0.1661689890E+03 -0.1678488498E+04 0.1899971900E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2100000000E+02, Etot,Ep,Ek (eV) = -0.3576808426E+06 -0.3576815290E+06 0.6864160987E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2100000000E+02 0.73755E+02 0.30000E+03 0.26774E+03 0.10000E+03 0.56225E+04 - TOTAL MOMENTUM - 0.41405E+00 -0.38747E+00 0.17495E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.2785945804E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732764E+03 -0.536835E+00 -0.186201E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.536816E+00 0.732770E+03 -0.272661E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.186200E+00 -0.272664E+00 0.733028E+03 - Pressure Internal(Hartree/bohr^3) - -0.4668360113E-02 0.3420058887E-05 0.1186264085E-05 - 0.3420058887E-05 -0.4668402473E-02 0.1737104607E-05 - 0.1186264085E-05 0.1737104607E-05 -0.4670044835E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998148281906848 0.998998005548275 0.004987380673616 1 1 1 - 29 0.164757678120248 0.171728121779144 0.994924005271070 1 1 1 - 29 0.161709590560819 0.996986732505686 0.250524536465281 1 1 1 - 29 0.004025059048883 0.163312792661980 0.256057429401099 1 1 1 - 29 0.995419003715653 0.001477108435078 0.491124887884413 1 1 1 - 29 0.163351219344798 0.163487877094860 0.497101667846612 1 1 1 - 29 0.170671515370702 0.997627215631650 0.743271636492908 1 1 1 - 29 0.002704657461480 0.167805403560061 0.742758706415069 1 1 1 - 29 0.998104762859298 0.329466085413497 0.001606892946005 1 1 1 - 29 0.161041815348321 0.495045159220168 0.007542136722947 1 1 1 - 29 0.171795405073567 0.333743052188898 0.258263803601462 1 1 1 - 29 0.002799396145150 0.504267586694054 0.252627511575570 1 1 1 - 29 0.000912223701804 0.334456120276633 0.506857444663060 1 1 1 - 29 0.164224598625774 0.497631331359952 0.505835551639735 1 1 1 - 29 0.171935299406562 0.334168439253249 0.745690077556846 1 1 1 - 29 0.995224421609837 0.494503934282356 0.750362892722776 1 1 1 - 29 0.999044496106077 0.671634034940267 0.996051993090984 1 1 1 - 29 0.163724205168313 0.829636364635329 0.997192850585673 1 1 1 - 29 0.169019254930110 0.665949296988539 0.257360299539862 1 1 1 - 29 0.996992494085122 0.832250672761083 0.254267463847220 1 1 1 - 29 0.997814757336770 0.664837049232729 0.504370390464081 1 1 1 - 29 0.172200198175043 0.834320645158675 0.497789900274878 1 1 1 - 29 0.160958455479025 0.664415988551570 0.756249053490802 1 1 1 - 29 0.998586194976111 0.836456034198074 0.743235870776386 1 1 1 - 29 0.335698693469909 0.005417003895148 0.003458969649775 1 1 1 - 29 0.504450837656928 0.162675190792567 0.990870241660294 1 1 1 - 29 0.504089269834926 0.995050626814993 0.243962527525789 1 1 1 - 29 0.328625765939214 0.169041089767494 0.255217215957743 1 1 1 - 29 0.335184409473962 0.000046503027482 0.500784121585630 1 1 1 - 29 0.505370030233308 0.169721352267516 0.496540213710180 1 1 1 - 29 0.504424298311039 0.996854201517106 0.742628396271508 1 1 1 - 29 0.334865181070606 0.161877800242544 0.752602967849317 1 1 1 - 29 0.329232647167652 0.327246693267421 0.007654195632097 1 1 1 - 29 0.500886332901084 0.497575065808247 0.005014936933385 1 1 1 - 29 0.502800236180742 0.332601376131714 0.241837922377763 1 1 1 - 29 0.332475240992917 0.500969404615595 0.254773137156052 1 1 1 - 29 0.336068673667047 0.337883546696499 0.495841385724860 1 1 1 - 29 0.496273918852982 0.494299558791125 0.506192139979559 1 1 1 - 29 0.503307007658564 0.336918761991024 0.751451722062024 1 1 1 - 29 0.337127727127462 0.498551625913360 0.755906743858011 1 1 1 - 29 0.337855342018515 0.670503407996284 0.007741569851206 1 1 1 - 29 0.502590212235141 0.833391153951736 0.008156105917769 1 1 1 - 29 0.496554834820533 0.667883167314421 0.253694623804888 1 1 1 - 29 0.335015496931726 0.835707922742980 0.258007795719990 1 1 1 - 29 0.336848374956971 0.662741232794976 0.504951752614623 1 1 1 - 29 0.497010311183453 0.836956849381618 0.495928150466465 1 1 1 - 29 0.495549565801677 0.662682813153396 0.756572356518389 1 1 1 - 29 0.338138335774953 0.834286586724055 0.751979723003251 1 1 1 - 29 0.662640006053964 0.001089331777189 0.992542178024231 1 1 1 - 29 0.833053424828621 0.165256124115169 0.005100444226586 1 1 1 - 29 0.831063058659547 0.002718652564671 0.242601904072029 1 1 1 - 29 0.661371484984772 0.166934561007141 0.247454980720222 1 1 1 - 29 0.669364467561639 0.002765825395920 0.496911238909512 1 1 1 - 29 0.832196080306279 0.166696375583153 0.500611549231067 1 1 1 - 29 0.827631466681769 0.995156707737365 0.746788630520288 1 1 1 - 29 0.667328039805916 0.171379996836217 0.756271022027349 1 1 1 - 29 0.670652896503883 0.329541524607513 0.001722745863096 1 1 1 - 29 0.838577083977776 0.498706015630465 0.004182502368452 1 1 1 - 29 0.827523156282962 0.329615635565407 0.245390418393779 1 1 1 - 29 0.663151691632263 0.502617792549861 0.244536701221032 1 1 1 - 29 0.662022615097652 0.337032180651446 0.508000718213379 1 1 1 - 29 0.835816748741123 0.499392941305512 0.496489970679515 1 1 1 - 29 0.836780686670449 0.337796534595020 0.752117525910776 1 1 1 - 29 0.664824210083726 0.503543305466184 0.742458653318914 1 1 1 - 29 0.671038688421312 0.666084470209300 0.993901490905836 1 1 1 - 29 0.834332153600353 0.834497963561631 0.006227104186932 1 1 1 - 29 0.832111083728485 0.671033834749449 0.248473691692856 1 1 1 - 29 0.662591557627729 0.837366195813272 0.254668087623241 1 1 1 - 29 0.671706545823203 0.663149042671128 0.497761457366758 1 1 1 - 29 0.837595864608295 0.827988313885457 0.499299804652595 1 1 1 - 29 0.831915900779361 0.669512681121203 0.754989473512578 1 1 1 - 29 0.667470688189272 0.837171449692270 0.756296916480986 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001851718093153 -0.001001994451724 0.004987380673616 1 1 1 - 29 0.164757678120248 0.171728121779144 -0.005075994728931 1 1 1 - 29 0.161709590560819 -0.003013267494315 0.250524536465281 1 1 1 - 29 0.004025059048883 0.163312792661980 0.256057429401099 1 1 1 - 29 -0.004580996284348 0.001477108435079 0.491124887884413 1 1 1 - 29 0.163351219344797 0.163487877094860 0.497101667846612 1 1 1 - 29 0.170671515370702 -0.002372784368349 0.743271636492909 1 1 1 - 29 0.002704657461480 0.167805403560061 0.742758706415069 1 1 1 - 29 -0.001895237140703 0.329466085413497 0.001606892946005 1 1 1 - 29 0.161041815348321 0.495045159220168 0.007542136722947 1 1 1 - 29 0.171795405073566 0.333743052188898 0.258263803601462 1 1 1 - 29 0.002799396145150 0.504267586694054 0.252627511575569 1 1 1 - 29 0.000912223701804 0.334456120276634 0.506857444663060 1 1 1 - 29 0.164224598625774 0.497631331359952 0.505835551639735 1 1 1 - 29 0.171935299406563 0.334168439253250 0.745690077556846 1 1 1 - 29 -0.004775578390163 0.494503934282356 0.750362892722776 1 1 1 - 29 -0.000955503893923 0.671634034940267 -0.003948006909016 1 1 1 - 29 0.163724205168313 0.829636364635329 -0.002807149414327 1 1 1 - 29 0.169019254930109 0.665949296988539 0.257360299539862 1 1 1 - 29 -0.003007505914879 0.832250672761083 0.254267463847220 1 1 1 - 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29 -0.350988610921351 0.181361766607573 -0.590723261549857 - 29 0.421461189536471 -0.038247579905245 -0.402491548119562 - 29 0.228267368226139 -0.113994906857632 0.284369119455193 - 29 -0.028038507697844 0.453766252903382 0.055512997949976 - 29 -0.595215491102045 0.470814588890218 0.134171323361014 - 29 0.601483213631040 -0.370097807960296 -0.112808788491300 - 29 0.616795957750178 -0.494584685685090 0.002224498083158 - 29 -0.197571178722620 0.250992304272339 0.203942632504949 - 29 0.207643715722509 0.646140849451316 0.547941608638503 - Velocity (bohr/fs) - 29 -0.000762983714806 -0.000408469599827 0.001012616174135 - 29 -0.001607674980354 0.002273213341640 -0.001903123383916 - 29 -0.002294003939723 -0.002059408850931 -0.000342485047936 - 29 0.002048772120276 -0.000997912179031 0.002012653445302 - 29 -0.003131928340308 0.000334006589122 -0.002936943905349 - 29 -0.001292487353252 -0.001887536148712 -0.000617646357774 - 29 0.001924390748903 -0.001474797055817 -0.002225853366034 - 29 0.001183351614341 -0.000069255965017 -0.002534131355389 - 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29 -0.001350000421148 0.000421809339350 0.001995019000792 - 29 0.000492991183485 0.001589112764779 0.002584710475069 - 29 0.001660235443727 -0.002367991594918 0.002710733569364 - 29 -0.000955289717367 0.001467763192483 -0.000852005934512 - 29 -0.001885862356032 -0.001781355066738 0.002628725880549 - 29 0.002868628857993 0.000312626690330 0.001339012220369 - 29 -0.001800094275109 0.000589897597816 -0.002726956620747 - 29 0.000282875727135 -0.001287171260256 0.001292391153681 - 29 -0.002005893742906 0.001551582049159 -0.002634231398285 - 29 -0.003015218354271 -0.000095545771136 -0.000979328014823 - 29 0.001814165677883 0.001594008749218 -0.001271690962265 - 29 -0.001148912782815 0.000711377742329 0.000306639257412 - 29 -0.002807794797350 -0.002267955275071 -0.001191996267496 - 29 0.001137087065189 0.002804437427868 0.001775511391071 - 29 0.002407774305174 -0.001381996795502 0.000100699505825 - 29 0.002929595394388 -0.000435004832682 0.001974603803365 - 29 -0.003105940284898 -0.002074184087621 -0.000778640616464 - 29 -0.001830921073787 0.001531754573798 -0.001927658196035 - 29 -0.001881295372893 0.002301654865284 0.002560600189889 - 29 0.001152309277354 -0.000579452337732 -0.002021591876092 - 29 0.001263098184380 0.002120195028446 0.000874806631597 - 29 -0.000475360385733 0.002148461164400 -0.002235414169334 - 29 0.002196382185341 -0.000319290474465 -0.001992223411115 - 29 0.000181957643721 0.001140098903950 0.002394695493135 - 29 -0.000839875267382 0.002131909602404 -0.000896693389169 - 29 -0.001562730660609 0.001831851350107 0.001965413894300 - 29 0.002179534928196 -0.001658026632288 -0.000785150912627 - 29 0.001641998073743 -0.002719345280762 -0.000378577911299 - 29 -0.000578828149478 0.001477548223434 0.001980069719608 - 29 0.000054293242592 0.001244437939123 0.001727034573607 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 - 29 0.1661383797E+03 -0.1678632468E+04 0.1899946423E+02 - 29 0.1661730681E+03 -0.1678479845E+04 0.1900010830E+02 - 29 0.1661727704E+03 -0.1678438383E+04 0.1900021484E+02 - 29 0.1661873266E+03 -0.1678346826E+04 0.1900079585E+02 - 29 0.1662033355E+03 -0.1678322306E+04 0.1900030658E+02 - 29 0.1661980853E+03 -0.1678317315E+04 0.1900122122E+02 - 29 0.1661469540E+03 -0.1678571817E+04 0.1900033095E+02 - 29 0.1661481067E+03 -0.1678662463E+04 0.1899813640E+02 - 29 0.1661693643E+03 -0.1678523413E+04 0.1899970653E+02 - 29 0.1661396643E+03 -0.1678706026E+04 0.1899660946E+02 - 29 0.1662073015E+03 -0.1678229056E+04 0.1900130597E+02 - 29 0.1661588379E+03 -0.1678555799E+04 0.1899997194E+02 - 29 0.1661806819E+03 -0.1678364167E+04 0.1900085781E+02 - 29 0.1661751594E+03 -0.1678343089E+04 0.1900106229E+02 - 29 0.1661696955E+03 -0.1678468873E+04 0.1899956150E+02 - 29 0.1662178570E+03 -0.1678266773E+04 0.1900139390E+02 - 29 0.1661878715E+03 -0.1678402408E+04 0.1900051485E+02 - 29 0.1661281749E+03 -0.1678622482E+04 0.1900073076E+02 - 29 0.1661458483E+03 -0.1678626537E+04 0.1899867088E+02 - 29 0.1661959237E+03 -0.1678377691E+04 0.1900021760E+02 - 29 0.1661766829E+03 -0.1678411336E+04 0.1900031092E+02 - 29 0.1661713831E+03 -0.1678578838E+04 0.1899835060E+02 - 29 0.1661284871E+03 -0.1678725835E+04 0.1899816702E+02 - 29 0.1661544181E+03 -0.1678428551E+04 0.1900099830E+02 - 29 0.1661370152E+03 -0.1678760348E+04 0.1899688362E+02 - 29 0.1661921331E+03 -0.1678277043E+04 0.1900040924E+02 - 29 0.1662175494E+03 -0.1678184808E+04 0.1900109725E+02 - 29 0.1661586045E+03 -0.1678607686E+04 0.1899830580E+02 - 29 0.1661770487E+03 -0.1678325960E+04 0.1900251523E+02 - 29 0.1661296502E+03 -0.1678631918E+04 0.1899811050E+02 - 29 0.1661917990E+03 -0.1678313415E+04 0.1900023408E+02 - 29 0.1661380327E+03 -0.1678640475E+04 0.1899922376E+02 - 29 0.1661642414E+03 -0.1678422142E+04 0.1899997790E+02 - 29 0.1661595164E+03 -0.1678419524E+04 0.1900184526E+02 - 29 0.1661660912E+03 -0.1678422663E+04 0.1899964856E+02 - 29 0.1661834152E+03 -0.1678438984E+04 0.1899979190E+02 - 29 0.1662011317E+03 -0.1678437079E+04 0.1899908637E+02 - 29 0.1662454559E+03 -0.1678190051E+04 0.1900113672E+02 - 29 0.1661880616E+03 -0.1678362136E+04 0.1900024700E+02 - 29 0.1661581929E+03 -0.1678433200E+04 0.1900071056E+02 - 29 0.1661561379E+03 -0.1678485112E+04 0.1900063330E+02 - 29 0.1661974793E+03 -0.1678338483E+04 0.1900039470E+02 - 29 0.1661703415E+03 -0.1678487546E+04 0.1899930606E+02 - 29 0.1661983325E+03 -0.1678297004E+04 0.1900129235E+02 - 29 0.1661691300E+03 -0.1678489958E+04 0.1899948881E+02 - 29 0.1661897881E+03 -0.1678372901E+04 0.1900078857E+02 - 29 0.1661579711E+03 -0.1678450062E+04 0.1899979749E+02 - 29 0.1661489557E+03 -0.1678605094E+04 0.1899913922E+02 - 29 0.1662254074E+03 -0.1678153675E+04 0.1900115505E+02 - 29 0.1661724884E+03 -0.1678491212E+04 0.1899980226E+02 - 29 0.1661842846E+03 -0.1678434867E+04 0.1899860207E+02 - 29 0.1661980595E+03 -0.1678279527E+04 0.1900148881E+02 - 29 0.1661603427E+03 -0.1678416954E+04 0.1900035567E+02 - 29 0.1661221792E+03 -0.1678673090E+04 0.1899932700E+02 - 29 0.1661468519E+03 -0.1678455241E+04 0.1899971835E+02 - 29 0.1661827437E+03 -0.1678335303E+04 0.1900103202E+02 - 29 0.1662034830E+03 -0.1678242093E+04 0.1900115046E+02 - 29 0.1661460797E+03 -0.1678486032E+04 0.1899959102E+02 - 29 0.1661490338E+03 -0.1678610097E+04 0.1899864522E+02 - 29 0.1661334704E+03 -0.1678533102E+04 0.1900053378E+02 - 29 0.1661817408E+03 -0.1678392335E+04 0.1899932858E+02 - 29 0.1661559433E+03 -0.1678522911E+04 0.1899956153E+02 - 29 0.1661802147E+03 -0.1678366106E+04 0.1900136371E+02 - 29 0.1661869370E+03 -0.1678469793E+04 0.1899910698E+02 - 29 0.1661535916E+03 -0.1678523588E+04 0.1899960662E+02 - 29 0.1661916911E+03 -0.1678372037E+04 0.1900025669E+02 - 29 0.1661736203E+03 -0.1678292968E+04 0.1900223889E+02 - 29 0.1661742032E+03 -0.1678439544E+04 0.1899936353E+02 - 29 0.1661337375E+03 -0.1678704376E+04 0.1899806518E+02 - 29 0.1661923274E+03 -0.1678280935E+04 0.1900154104E+02 - 29 0.1661888514E+03 -0.1678457441E+04 0.1899933275E+02 - 29 0.1661702011E+03 -0.1678491185E+04 0.1899971667E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2200000000E+02, Etot,Ep,Ek (eV) = -0.3576808033E+06 -0.3576814723E+06 0.6689864720E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2200000000E+02 0.71882E+02 0.30000E+03 0.25884E+03 0.10000E+03 0.56944E+04 - TOTAL MOMENTUM - 0.42552E+00 -0.39821E+00 0.17996E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.3724042977E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732683E+03 -0.557557E+00 -0.178934E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.557555E+00 0.732693E+03 -0.271757E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.178955E+00 -0.271761E+00 0.732966E+03 - Pressure Internal(Hartree/bohr^3) - -0.4667842691E-02 0.3552128104E-05 0.1140037872E-05 - 0.3552128104E-05 -0.4667908654E-02 0.1731347403E-05 - 0.1140037872E-05 0.1731347403E-05 -0.4669647880E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998112277034472 0.998978707153116 0.005056488728221 1 1 1 - 29 0.164677785179985 0.171836226065409 0.994785539990793 1 1 1 - 29 0.161600166426326 0.996885468419040 0.250496738543839 1 1 1 - 29 0.004123571242420 0.163267630749957 0.256202294241411 1 1 1 - 29 0.995264973247666 0.001491502743412 0.490913330718235 1 1 1 - 29 0.163290592844292 0.163395864078764 0.497059385159816 1 1 1 - 29 0.170763712327934 0.997555164231410 0.743111380993835 1 1 1 - 29 0.002760858840194 0.167799507547279 0.742575337295257 1 1 1 - 29 0.998063819090239 0.329332318966449 0.001703438259010 1 1 1 - 29 0.160888678641413 0.494907728472970 0.007746603435480 1 1 1 - 29 0.171885073180112 0.333757322670034 0.258533985757253 1 1 1 - 29 0.002864945468430 0.504375423543311 0.252720400023618 1 1 1 - 29 0.000927621980489 0.334474140333367 0.506975548312824 1 1 1 - 29 0.164165834892445 0.497593159804205 0.506047069058414 1 1 1 - 29 0.172106415999682 0.334183094737577 0.745572249756042 1 1 1 - 29 0.995108352848379 0.494373553266133 0.750419331780576 1 1 1 - 29 0.999007229159346 0.671763045692355 0.995967517990667 1 1 1 - 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29 -0.001936180909761 0.329332318966449 0.001703438259010 1 1 1 - 29 0.160888678641413 0.494907728472970 0.007746603435479 1 1 1 - 29 0.171885073180111 0.333757322670034 0.258533985757253 1 1 1 - 29 0.002864945468430 0.504375423543311 0.252720400023617 1 1 1 - 29 0.000927621980489 0.334474140333367 0.506975548312824 1 1 1 - 29 0.164165834892445 0.497593159804205 0.506047069058415 1 1 1 - 29 0.172106415999682 0.334183094737577 0.745572249756042 1 1 1 - 29 -0.004891647151620 0.494373553266133 0.750419331780576 1 1 1 - 29 -0.000992770840654 0.671763045692355 -0.004032482009333 1 1 1 - 29 0.163662428352289 0.829555701974582 -0.002867019144152 1 1 1 - 29 0.169089371155063 0.665944092145564 0.257581938531238 1 1 1 - 29 -0.003067729161781 0.832198675938160 0.254401057325528 1 1 1 - 29 -0.002226250643366 0.664778705466292 0.504521422884846 1 1 1 - 29 0.172345477375732 0.834320983995136 0.497767647733809 1 1 1 - 29 0.160820698862298 0.664327158917107 0.756424415910685 1 1 1 - 29 -0.001440933692903 0.836577588501662 0.743029443582597 1 1 1 - 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29 0.610281284521718 -0.376362099489670 -0.114162854573407 - 29 0.629393131143894 -0.503424076332276 0.000216285431324 - 29 -0.203186344440706 0.256009515312680 0.210604588453466 - 29 0.209377089539042 0.659100248051319 0.557739315609740 - Velocity (bohr/fs) - 29 -0.000714056993135 -0.000383476210480 0.000876149197135 - 29 -0.001673106406633 0.002162060508816 -0.001885979416560 - 29 -0.002196017044215 -0.002098534708873 -0.000419483318340 - 29 0.001993910801615 -0.000853206182758 0.001950408060571 - 29 -0.003192786291402 0.000255427647269 -0.002851117797037 - 29 -0.001194452221346 -0.001890156598443 -0.000537706759383 - 29 0.001859405511948 -0.001483176019383 -0.002158440859834 - 29 0.001122494649892 -0.000174871712045 -0.002483302166623 - 29 -0.000822740266147 -0.002774715878666 0.001367307098916 - 29 -0.003129500857884 -0.002814009111660 0.002784587477453 - 29 0.001755805827213 0.000296898901745 0.003724942925267 - 29 0.001324456603095 0.002193043021885 0.001287573730975 - 29 0.000301662675946 0.000348397254705 0.001541180042745 - 29 -0.001187539246825 -0.000739032288533 0.002933670239181 - 29 0.003536105559594 0.000285164885812 -0.001603916618767 - 29 -0.002347819503714 -0.002633188043867 0.000816096506257 - 29 -0.000779830543481 0.002625591032266 -0.001126456851143 - 29 -0.001235601881620 -0.001617270446095 -0.000799304666167 - 29 0.001441865663434 -0.000084993967904 0.003040004281327 - 29 -0.001196182328538 -0.001095819220638 0.001835577213213 - 29 -0.000810079095283 -0.001205660846266 0.002090118678538 - 29 0.002960141347088 -0.000032913836207 -0.000262827626696 - 29 -0.002788049637340 -0.001857563012957 0.002393328739558 - 29 -0.000535821177430 0.002537210128915 -0.002831289431405 - 29 0.000974226462523 0.002724926152453 0.001731285749247 - 29 0.001912238307623 -0.001910225610650 -0.003515752589320 - 29 0.001810368137974 -0.001474525084251 -0.001936321400460 - 29 -0.002104397957924 0.000448071750611 0.002406855611437 - 29 0.001577179750649 0.000988041852493 -0.000215861908175 - 29 0.002618239558218 0.001701283063436 -0.001161438687435 - 29 0.002592865864342 -0.001541165506744 -0.003255270108997 - 29 0.001414249216747 -0.002301691146769 0.000141664117955 - 29 -0.001693660983426 -0.003351081178974 0.002634957514865 - 29 0.000421495450661 -0.001452120134110 0.002033318677287 - 29 0.001368711756613 -0.000627133750700 -0.003322012944827 - 29 -0.000381573684272 0.000613127287464 0.001489244326072 - 29 0.001998633450533 0.001743103121961 -0.000923651197374 - 29 -0.001737577853347 -0.002571283944112 0.001577365923937 - 29 0.001217432739600 0.001448202401095 0.001813239169573 - 29 0.001249604479014 -0.000970876329376 0.003754171614593 - 29 0.001849334508933 0.002049168702985 0.003274969100968 - 29 0.001400523472711 -0.000296656609883 0.002638716920412 - 29 -0.001249015948741 0.000378306935591 0.002073472425714 - 29 0.000422458907456 0.001611690109604 0.002494813542132 - 29 0.001596334466131 -0.002368256168337 0.002818211511608 - 29 -0.000838029355989 0.001369285772733 -0.000743749492893 - 29 -0.001777136107621 -0.001699849889001 0.002636575374985 - 29 0.002868537087526 0.000278572954616 0.001418792984686 - 29 -0.001709939448457 0.000580272268287 -0.002691028310110 - 29 0.000346703818768 -0.001350445224279 0.001185450691059 - 29 -0.002096443857343 0.001542774166605 -0.002585426510621 - 29 -0.002989472287846 -0.000133739947994 -0.000978954377983 - 29 0.001839411246739 0.001586046569662 -0.001278315719977 - 29 -0.001214419243597 0.000812309611618 0.000315376336398 - 29 -0.002720671006299 -0.002178708924850 -0.001181015900064 - 29 0.001245324275650 0.002800016968724 0.001664253641259 - 29 0.002409238497661 -0.001251798694205 0.000018033571217 - 29 0.002900896578100 -0.000386479919185 0.002025320582520 - 29 -0.003056353721079 -0.002052651734191 -0.000625485125725 - 29 -0.001788170805510 0.001525766249629 -0.001890101283442 - 29 -0.001750456432044 0.002315503425815 0.002468743713680 - 29 0.001103034031349 -0.000611770929485 -0.002110836382724 - 29 0.001144661440834 0.002037721411681 0.000878894378801 - 29 -0.000385900470402 0.002155648333510 -0.002124980732636 - 29 0.002134340159491 -0.000317113606030 -0.001930122154817 - 29 0.000120131494015 0.001205654947844 0.002378192723425 - 29 -0.000855208844913 0.002058507853889 -0.000938050907920 - 29 -0.001431901528567 0.001745064069462 0.001981219121785 - 29 0.002064813365101 -0.001596268197987 -0.000774311617702 - 29 0.001507081029428 -0.002650974376496 -0.000389628989016 - 29 -0.000536875452404 0.001445529562063 0.001975700054015 - 29 -0.000004845297008 0.001089697127208 0.001614962643609 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 - 29 0.1661380442E+03 -0.1678615265E+04 0.1899920948E+02 - 29 0.1661738694E+03 -0.1678485112E+04 0.1900014856E+02 - 29 0.1661733767E+03 -0.1678439971E+04 0.1900019765E+02 - 29 0.1661887281E+03 -0.1678360030E+04 0.1900092020E+02 - 29 0.1662049849E+03 -0.1678347163E+04 0.1900053220E+02 - 29 0.1661992254E+03 -0.1678300727E+04 0.1900114003E+02 - 29 0.1661473710E+03 -0.1678582671E+04 0.1900039944E+02 - 29 0.1661483641E+03 -0.1678661575E+04 0.1899800537E+02 - 29 0.1661693573E+03 -0.1678496179E+04 0.1899945251E+02 - 29 0.1661408645E+03 -0.1678770536E+04 0.1899706379E+02 - 29 0.1662093087E+03 -0.1678257562E+04 0.1900163181E+02 - 29 0.1661595185E+03 -0.1678551690E+04 0.1899990151E+02 - 29 0.1661813301E+03 -0.1678354280E+04 0.1900075972E+02 - 29 0.1661756436E+03 -0.1678328844E+04 0.1900096750E+02 - 29 0.1661700739E+03 -0.1678466565E+04 0.1899952365E+02 - 29 0.1662201410E+03 -0.1678287040E+04 0.1900162557E+02 - 29 0.1661891155E+03 -0.1678403737E+04 0.1900049458E+02 - 29 0.1661276723E+03 -0.1678608181E+04 0.1900058367E+02 - 29 0.1661457057E+03 -0.1678623808E+04 0.1899853945E+02 - 29 0.1661964292E+03 -0.1678349613E+04 0.1899991868E+02 - 29 0.1661769011E+03 -0.1678386080E+04 0.1900004627E+02 - 29 0.1661722565E+03 -0.1678580022E+04 0.1899826023E+02 - 29 0.1661289999E+03 -0.1678752095E+04 0.1899831440E+02 - 29 0.1661542912E+03 -0.1678420379E+04 0.1900088355E+02 - 29 0.1661368875E+03 -0.1678763155E+04 0.1899680008E+02 - 29 0.1661946883E+03 -0.1678324887E+04 0.1900092857E+02 - 29 0.1662204909E+03 -0.1678220161E+04 0.1900148721E+02 - 29 0.1661592592E+03 -0.1678605377E+04 0.1899829616E+02 - 29 0.1661768298E+03 -0.1678274520E+04 0.1900216271E+02 - 29 0.1661298321E+03 -0.1678646247E+04 0.1899818242E+02 - 29 0.1661934626E+03 -0.1678334681E+04 0.1900046471E+02 - 29 0.1661377398E+03 -0.1678629940E+04 0.1899912453E+02 - 29 0.1661659510E+03 -0.1678482363E+04 0.1900055352E+02 - 29 0.1661598967E+03 -0.1678396646E+04 0.1900172383E+02 - 29 0.1661665092E+03 -0.1678419133E+04 0.1899963554E+02 - 29 0.1661833472E+03 -0.1678408027E+04 0.1899950952E+02 - 29 0.1662028971E+03 -0.1678436608E+04 0.1899910934E+02 - 29 0.1662486900E+03 -0.1678226601E+04 0.1900154695E+02 - 29 0.1661886329E+03 -0.1678346587E+04 0.1900015212E+02 - 29 0.1661582720E+03 -0.1678422077E+04 0.1900065440E+02 - 29 0.1661572479E+03 -0.1678515242E+04 0.1900092363E+02 - 29 0.1661983821E+03 -0.1678331443E+04 0.1900036780E+02 - 29 0.1661706011E+03 -0.1678471493E+04 0.1899912708E+02 - 29 0.1661997262E+03 -0.1678295445E+04 0.1900132482E+02 - 29 0.1661693458E+03 -0.1678484436E+04 0.1899941843E+02 - 29 0.1661910664E+03 -0.1678367590E+04 0.1900077048E+02 - 29 0.1661590928E+03 -0.1678477327E+04 0.1900006660E+02 - 29 0.1661484843E+03 -0.1678593792E+04 0.1899895315E+02 - 29 0.1662272296E+03 -0.1678144983E+04 0.1900119111E+02 - 29 0.1661728796E+03 -0.1678465926E+04 0.1899955074E+02 - 29 0.1661854317E+03 -0.1678434623E+04 0.1899856127E+02 - 29 0.1661990936E+03 -0.1678262270E+04 0.1900142739E+02 - 29 0.1661603280E+03 -0.1678386271E+04 0.1900012335E+02 - 29 0.1661207407E+03 -0.1678630621E+04 0.1899889092E+02 - 29 0.1661479296E+03 -0.1678486461E+04 0.1899998835E+02 - 29 0.1661836362E+03 -0.1678327095E+04 0.1900104806E+02 - 29 0.1662050182E+03 -0.1678233954E+04 0.1900114633E+02 - 29 0.1661460167E+03 -0.1678487399E+04 0.1899954387E+02 - 29 0.1661504197E+03 -0.1678653091E+04 0.1899894283E+02 - 29 0.1661332428E+03 -0.1678528435E+04 0.1900049041E+02 - 29 0.1661835510E+03 -0.1678430299E+04 0.1899967999E+02 - 29 0.1661552093E+03 -0.1678486885E+04 0.1899919394E+02 - 29 0.1661812239E+03 -0.1678368196E+04 0.1900142348E+02 - 29 0.1661880143E+03 -0.1678473194E+04 0.1899912759E+02 - 29 0.1661541390E+03 -0.1678520942E+04 0.1899956832E+02 - 29 0.1661921790E+03 -0.1678346172E+04 0.1899999853E+02 - 29 0.1661741824E+03 -0.1678276369E+04 0.1900212692E+02 - 29 0.1661753149E+03 -0.1678448193E+04 0.1899942727E+02 - 29 0.1661341924E+03 -0.1678717189E+04 0.1899810010E+02 - 29 0.1661942194E+03 -0.1678296301E+04 0.1900173303E+02 - 29 0.1661895460E+03 -0.1678444347E+04 0.1899914254E+02 - 29 0.1661713317E+03 -0.1678491762E+04 0.1899972700E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2300000000E+02, Etot,Ep,Ek (eV) = -0.3576807529E+06 -0.3576814176E+06 0.6646943072E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2300000000E+02 0.71421E+02 0.30000E+03 0.25069E+03 0.10000E+03 0.57658E+04 - TOTAL MOMENTUM - 0.44149E+00 -0.41306E+00 0.18687E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.4664036718E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732554E+03 -0.578252E+00 -0.175727E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.578287E+00 0.732553E+03 -0.270857E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.175735E+00 -0.270858E+00 0.732847E+03 - Pressure Internal(Hartree/bohr^3) - -0.4667025800E-02 0.3684093717E-05 0.1119562197E-05 - 0.3684093717E-05 -0.4667015944E-02 0.1725604885E-05 - 0.1119562197E-05 0.1725604885E-05 -0.4668890360E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998078555042256 0.998960559526376 0.005115713153413 1 1 1 - 29 0.164594301155967 0.171939244563159 0.994647759608613 1 1 1 - 29 0.161495151959203 0.996781812944793 0.250463093351880 1 1 1 - 29 0.004219762202563 0.163229478035073 0.256343112140806 1 1 1 - 29 0.995107231714889 0.001502050658382 0.490707275201227 1 1 1 - 29 0.163234582424918 0.163303305422763 0.497022908153559 1 1 1 - 29 0.170853084233689 0.997482385156684 0.742955482498881 1 1 1 - 29 0.002814267805206 0.167788327533492 0.742394968907610 1 1 1 - 29 0.998024423194981 0.329195137519686 0.001807166953242 1 1 1 - 29 0.160736223099167 0.494770374386221 0.007950004489490 1 1 1 - 29 0.171966857543523 0.333772044033692 0.258809408350362 1 1 1 - 29 0.002928727847113 0.504481734885725 0.252816106771865 1 1 1 - 29 0.000941680723807 0.334490140877841 0.507083186417257 1 1 1 - 29 0.164108636750103 0.497559165685774 0.506265256053016 1 1 1 - 29 0.172280596148845 0.334196285284547 0.745455146568212 1 1 1 - 29 0.994995159668292 0.494246806422895 0.750482429085697 1 1 1 - 29 0.998968346528057 0.671890420960065 0.995886997218632 1 1 1 - 29 0.163603550030254 0.829478439989976 0.997075773779282 1 1 1 - 29 0.169160051495145 0.665940997422891 0.257805579053091 1 1 1 - 29 0.996875688222214 0.832143667243109 0.254536326931727 1 1 1 - 29 0.997735654021589 0.664719317803195 0.504676537081535 1 1 1 - 29 0.172489252657897 0.834317431159481 0.497751403040385 1 1 1 - 29 0.160686205558633 0.664234599606543 0.756599612291884 1 1 1 - 29 0.998533872639038 0.836703789921775 0.742821162419700 1 1 1 - 29 0.335793825591416 0.005683089878031 0.003712556817537 1 1 1 - 29 0.504637565583163 0.162488659403934 0.990355277713952 1 1 1 - 29 0.504266050253338 0.994906641094141 0.243678908105925 1 1 1 - 29 0.328420273838627 0.169084843471445 0.255569756084629 1 1 1 - 29 0.335338419307864 0.000142984206326 0.500752503575752 1 1 1 - 29 0.505625698389910 0.169887480650735 0.496370093932204 1 1 1 - 29 0.504677488754889 0.996703708433732 0.742151586058290 1 1 1 - 29 0.335003280920594 0.161653042683323 0.752623717862688 1 1 1 - 29 0.329067263071998 0.326919463948408 0.008040146601576 1 1 1 - 29 0.500927491459150 0.497433267905650 0.005312763866203 1 1 1 - 29 0.502933889348816 0.332540137224266 0.241351336119941 1 1 1 - 29 0.332437980750569 0.501029275807616 0.254991271713515 1 1 1 - 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29 0.1661604175E+03 -0.1678555584E+04 0.1899997047E+02 - 29 0.1661822603E+03 -0.1678362442E+04 0.1900089418E+02 - 29 0.1661765818E+03 -0.1678337662E+04 0.1900111142E+02 - 29 0.1661706002E+03 -0.1678469056E+04 0.1899950833E+02 - 29 0.1662213982E+03 -0.1678261289E+04 0.1900145680E+02 - 29 0.1661903852E+03 -0.1678404743E+04 0.1900055490E+02 - 29 0.1661276342E+03 -0.1678618491E+04 0.1900070651E+02 - 29 0.1661459729E+03 -0.1678637147E+04 0.1899862958E+02 - 29 0.1661977832E+03 -0.1678368923E+04 0.1900014939E+02 - 29 0.1661780895E+03 -0.1678410251E+04 0.1900032586E+02 - 29 0.1661731525E+03 -0.1678584830E+04 0.1899826742E+02 - 29 0.1661287745E+03 -0.1678729883E+04 0.1899803061E+02 - 29 0.1661545676E+03 -0.1678433148E+04 0.1900103370E+02 - 29 0.1661371775E+03 -0.1678774900E+04 0.1899671760E+02 - 29 0.1661951530E+03 -0.1678273445E+04 0.1900049752E+02 - 29 0.1662217479E+03 -0.1678182426E+04 0.1900117931E+02 - 29 0.1661602283E+03 -0.1678607886E+04 0.1899822210E+02 - 29 0.1661784023E+03 -0.1678316686E+04 0.1900264569E+02 - 29 0.1661296122E+03 -0.1678639372E+04 0.1899803396E+02 - 29 0.1661940252E+03 -0.1678309742E+04 0.1900025473E+02 - 29 0.1661379764E+03 -0.1678644017E+04 0.1899920492E+02 - 29 0.1661653310E+03 -0.1678422076E+04 0.1899998892E+02 - 29 0.1661611765E+03 -0.1678420999E+04 0.1900200206E+02 - 29 0.1661671841E+03 -0.1678423988E+04 0.1899962957E+02 - 29 0.1661844886E+03 -0.1678436891E+04 0.1899976851E+02 - 29 0.1662045437E+03 -0.1678432475E+04 0.1899902421E+02 - 29 0.1662501920E+03 -0.1678182332E+04 0.1900118067E+02 - 29 0.1661899652E+03 -0.1678366040E+04 0.1900027205E+02 - 29 0.1661589367E+03 -0.1678434493E+04 0.1900072205E+02 - 29 0.1661571388E+03 -0.1678486302E+04 0.1900065734E+02 - 29 0.1661995748E+03 -0.1678338043E+04 0.1900040366E+02 - 29 0.1661714609E+03 -0.1678488318E+04 0.1899928071E+02 - 29 0.1662010480E+03 -0.1678294458E+04 0.1900135843E+02 - 29 0.1661699629E+03 -0.1678495692E+04 0.1899946659E+02 - 29 0.1661924252E+03 -0.1678373316E+04 0.1900082171E+02 - 29 0.1661592451E+03 -0.1678449444E+04 0.1899981633E+02 - 29 0.1661486359E+03 -0.1678615171E+04 0.1899906981E+02 - 29 0.1662290083E+03 -0.1678131418E+04 0.1900114518E+02 - 29 0.1661743061E+03 -0.1678492651E+04 0.1899980876E+02 - 29 0.1661866020E+03 -0.1678440669E+04 0.1899860686E+02 - 29 0.1662006298E+03 -0.1678264818E+04 0.1900151233E+02 - 29 0.1661615428E+03 -0.1678413455E+04 0.1900037435E+02 - 29 0.1661213844E+03 -0.1678689059E+04 0.1899939757E+02 - 29 0.1661478151E+03 -0.1678453376E+04 0.1899971323E+02 - 29 0.1661846981E+03 -0.1678320903E+04 0.1900104794E+02 - 29 0.1662065045E+03 -0.1678228872E+04 0.1900115520E+02 - 29 0.1661460252E+03 -0.1678490023E+04 0.1899958082E+02 - 29 0.1661504551E+03 -0.1678626114E+04 0.1899864778E+02 - 29 0.1661333771E+03 -0.1678536054E+04 0.1900058510E+02 - 29 0.1661837568E+03 -0.1678385393E+04 0.1899928157E+02 - 29 0.1661560746E+03 -0.1678529318E+04 0.1899955432E+02 - 29 0.1661819451E+03 -0.1678360314E+04 0.1900144635E+02 - 29 0.1661890355E+03 -0.1678469756E+04 0.1899905217E+02 - 29 0.1661546690E+03 -0.1678517744E+04 0.1899957404E+02 - 29 0.1661934569E+03 -0.1678364516E+04 0.1900022826E+02 - 29 0.1661752978E+03 -0.1678286054E+04 0.1900237112E+02 - 29 0.1661759642E+03 -0.1678432461E+04 0.1899930145E+02 - 29 0.1661343920E+03 -0.1678712233E+04 0.1899800363E+02 - 29 0.1661952177E+03 -0.1678268522E+04 0.1900161309E+02 - 29 0.1661907936E+03 -0.1678461815E+04 0.1899932059E+02 - 29 0.1661723273E+03 -0.1678484453E+04 0.1899967504E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2400000000E+02, Etot,Ep,Ek (eV) = -0.3576806906E+06 -0.3576813647E+06 0.6741284952E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2400000000E+02 0.72435E+02 0.30000E+03 0.24326E+03 0.10000E+03 0.58383E+04 - TOTAL MOMENTUM - 0.46241E+00 -0.43254E+00 0.19587E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.5599861798E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732446E+03 -0.594174E+00 -0.177779E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.594169E+00 0.732430E+03 -0.276618E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.177789E+00 -0.276624E+00 0.732750E+03 - Pressure Internal(Hartree/bohr^3) - -0.4666332986E-02 0.3785403876E-05 0.1132641373E-05 - 0.3785403876E-05 -0.4666233351E-02 0.1762321752E-05 - 0.1132641373E-05 0.1762321752E-05 -0.4668272185E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998046922012204 0.998943437877038 0.005165144483679 1 1 1 - 29 0.164506348535953 0.172037811338865 0.994509487558204 1 1 1 - 29 0.161393832409015 0.996674726578955 0.250423052749850 1 1 1 - 29 0.004314339059898 0.163198316401842 0.256480884943415 1 1 1 - 29 0.994944171119785 0.001508669170676 0.490505147361673 1 1 1 - 29 0.163182901541153 0.163209308772035 0.496992255860995 1 1 1 - 29 0.170940323696181 0.997408195165909 0.742802803412378 1 1 1 - 29 0.002865221853100 0.167771534923927 0.742216150356933 1 1 1 - 29 0.997986250875021 0.329053175933730 0.001919350799983 1 1 1 - 29 0.160583139107263 0.494631866835604 0.008154089964443 1 1 1 - 29 0.172041097013672 0.333787358832443 0.259092774204723 1 1 1 - 29 0.002991240341091 0.504587416643315 0.252915654629226 1 1 1 - 29 0.000954468233613 0.334504154900632 0.507180844643101 1 1 1 - 29 0.164052614452817 0.497529266552347 0.506492384082281 1 1 1 - 29 0.172459503990741 0.334208015285106 0.745337788202275 1 1 1 - 29 0.994884032552389 0.494122767972082 0.750553107027424 1 1 1 - 29 0.998927404696730 0.672017213568535 0.995809943152616 1 1 1 - 29 0.163547175378439 0.829404057771157 0.997020843622986 1 1 1 - 29 0.169231941685753 0.665940089467308 0.258033308506281 1 1 1 - 29 0.996822437449969 0.832085022913197 0.254674542995277 1 1 1 - 29 0.997700261178136 0.664658307071434 0.504837340430209 1 1 1 - 29 0.172632741121104 0.834309767405593 0.497741374761599 1 1 1 - 29 0.160553931691303 0.664137291356877 0.756776214945222 1 1 1 - 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29 0.667519776303405 0.171791872309490 0.756625532255715 1 1 1 - 29 0.671007721356995 0.329367319080184 0.001717183492757 1 1 1 - 29 0.839001979576314 0.498652844648522 0.004635801727975 1 1 1 - 29 0.827076953754184 0.329315090755397 0.245270042420943 1 1 1 - 29 0.662891790222118 0.502841946551254 0.244123667251583 1 1 1 - 29 0.661775013364536 0.337374178626569 0.508535241265585 1 1 1 - 29 0.835975324614094 0.499300368276970 0.496013478295307 1 1 1 - 29 0.836940042971265 0.338090136627430 0.752312085367242 1 1 1 - 29 0.664774300091697 0.503861266472942 0.742002175226525 1 1 1 - 29 0.671348114477954 0.666037936064324 0.993482437422581 1 1 1 - 29 0.834345038281830 0.834680567920225 0.006750304013368 1 1 1 - 29 0.831983994850690 0.671331182686283 0.248261774245275 1 1 1 - 29 0.662390899537625 0.837616378159771 0.255107459360321 1 1 1 - 29 0.672001743929056 0.662918778392280 0.497591655918854 1 1 1 - 29 0.837807256736653 0.827603262301925 0.499212533700548 1 1 1 - 29 0.831840159450901 0.669723043558308 0.755425226117621 1 1 1 - 29 0.667465427843114 0.837319859658606 0.756640564877181 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001953077987796 -0.001056562122962 0.005165144483679 1 1 1 - 29 0.164506348535953 0.172037811338864 -0.005490512441796 1 1 1 - 29 0.161393832409015 -0.003325273421046 0.250423052749850 1 1 1 - 29 0.004314339059898 0.163198316401841 0.256480884943415 1 1 1 - 29 -0.005055828880216 0.001508669170677 0.490505147361673 1 1 1 - 29 0.163182901541152 0.163209308772035 0.496992255860995 1 1 1 - 29 0.170940323696181 -0.002591804834090 0.742802803412378 1 1 1 - 29 0.002865221853100 0.167771534923927 0.742216150356932 1 1 1 - 29 -0.002013749124979 0.329053175933730 0.001919350799983 1 1 1 - 29 0.160583139107263 0.494631866835604 0.008154089964443 1 1 1 - 29 0.172041097013672 0.333787358832443 0.259092774204724 1 1 1 - 29 0.002991240341091 0.504587416643316 0.252915654629225 1 1 1 - 29 0.000954468233614 0.334504154900633 0.507180844643101 1 1 1 - 29 0.164052614452817 0.497529266552348 0.506492384082281 1 1 1 - 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29 0.404179411897813 -0.214514414136328 0.016068691216495 - 29 -0.490694396414167 -0.289119045610641 -0.620302551114331 - 29 -0.347123877049256 0.182106084554307 -0.334737260349946 - 29 -0.655376195185816 0.186566543585317 0.590033302505078 - 29 0.296018410068966 0.053806294704026 0.103645418743295 - 29 0.549531294294386 0.513583636219341 0.076463735561876 - 29 -0.365276366612808 0.195330985692381 -0.621720239150221 - 29 0.448747111236291 -0.038657413930420 -0.426766381759724 - 29 0.239709283305875 -0.116403626177049 0.312758202124222 - 29 -0.033153288118809 0.485828103237804 0.050727022516805 - 29 -0.627425482080446 0.500416407479691 0.147899552054609 - 29 0.624055199409605 -0.387397512168571 -0.115823102458287 - 29 0.652911226325290 -0.520186731405815 -0.004506875891547 - 29 -0.214020877188261 0.264661743286616 0.225708312963800 - 29 0.210969424493105 0.681508348740884 0.575516519705093 - Velocity (bohr/fs) - 29 -0.000627992905808 -0.000341294001491 0.000607375676898 - 29 -0.001857285276135 0.001979010708349 -0.001899809513770 - 29 -0.002044180582162 -0.002240059808042 -0.000595106386876 - 29 0.001927762405611 -0.000565489708744 0.001867389867094 - 29 -0.003412263737429 0.000093862728629 -0.002744028677248 - 29 -0.001016138727715 -0.001949578065067 -0.000378013253940 - 29 0.001771706522819 -0.001541414608773 -0.002070361700414 - 29 0.001021447280256 -0.000406154355569 -0.002441043127662 - 29 -0.000772353335187 -0.002971837046538 0.001599488490632 - 29 -0.003156139047307 -0.002862473357030 0.002804205757880 - 29 0.001445561706074 0.000321541750586 0.003943641670836 - 29 0.001272422561504 0.002167540820580 0.001393238650237 - 29 0.000249295947132 0.000266630942010 0.001267483062883 - 29 -0.001139350373639 -0.000570556423555 0.003179330532314 - 29 0.003731293908567 0.000224879296446 -0.001611089495193 - 29 -0.002263576972542 -0.002522346110641 0.001024147750419 - 29 -0.000864648094476 0.002601917478864 -0.001031468955916 - 29 -0.001132629551295 -0.001498808199079 -0.000736961300996 - 29 0.001491975369342 0.000005046240995 0.003152702328210 - 29 -0.001059041802724 -0.001245791367719 0.001916303195172 - 29 -0.000698900372548 -0.001272656551424 0.002246404522090 - 29 0.002948697872089 -0.000202185835718 -0.000092036118654 - 29 -0.002696997883807 -0.002053260670792 0.002432174102802 - 29 -0.000460973929443 0.002783089137657 -0.002934197591080 - 29 0.000881664381839 0.002663104064371 0.001872328134411 - 29 0.001763970200038 -0.001826652691827 -0.003587034529463 - 29 0.001690704697655 -0.001108999214823 -0.001853718822595 - 29 -0.001979514171880 0.000198133818480 0.002565752231756 - 29 0.001747696456365 0.001271036375495 -0.000361534758731 - 29 0.002531575362163 0.001716069726649 -0.001123297297734 - 29 0.002650665512687 -0.001478358240673 -0.003425214233675 - 29 0.001583862290149 -0.002215572936224 -0.000090578847825 - 29 -0.001536908629035 -0.003362437449736 0.002599069210868 - 29 0.000400011948608 -0.001478542397121 0.002094809783560 - 29 0.001320971914239 -0.000697522714735 -0.003418225518595 - 29 -0.000358728202970 0.000636752212303 0.001412859011253 - 29 0.002157689165504 0.001527289984753 -0.000747143384656 - 29 -0.001650369097993 -0.002407806703577 0.001383528533609 - 29 0.001050864130923 0.001296325020454 0.002200857719107 - 29 0.001006058404342 -0.001027270707148 0.004237504471256 - 29 0.001670724763892 0.002042799386847 0.003422092013188 - 29 0.001398460078398 -0.000398759250308 0.002541375286261 - 29 -0.001065711338494 0.000295294547283 0.002300519621941 - 29 0.000284210605220 0.001702777877084 0.002367896547965 - 29 0.001501146851830 -0.002431070175741 0.003128003759478 - 29 -0.000608660858317 0.001194095931128 -0.000531132778842 - 29 -0.001591194001418 -0.001572172505488 0.002727835813892 - 29 0.002945974838199 0.000214702538622 0.001629544037935 - 29 -0.001560587837093 0.000574570637311 -0.002686084127160 - 29 0.000493261472010 -0.001522902582108 0.000986216328915 - 29 -0.002346048161800 0.001566740892031 -0.002548207524881 - 29 -0.003011953789621 -0.000219613004637 -0.001007768804493 - 29 0.001941791717811 0.001611778932577 -0.001327440746560 - 29 -0.001387276889518 0.001052955707397 0.000342267987813 - 29 -0.002606223493189 -0.002044657575627 -0.001189699425529 - 29 0.001513154601497 0.002864864955044 0.001465808418037 - 29 0.002477385193742 -0.001003322129968 -0.000158868765784 - 29 0.002917581992133 -0.000292859842215 0.002192718807438 - 29 -0.003033655979707 -0.002061729209879 -0.000311890509236 - 29 -0.001741756259042 0.001553193623031 -0.001859209074595 - 29 -0.001515351897631 0.002408610906653 0.002336460565333 - 29 0.001025706042857 -0.000698072481350 -0.002359785454367 - 29 0.000919429550571 0.001913467572580 0.000911183990504 - 29 -0.000203358656199 0.002230183684262 -0.001943741222168 - 29 0.002057293188792 -0.000321564850350 -0.001847898406345 - 29 -0.000010954393537 0.001380724261023 0.002404375928921 - 29 -0.000911144031274 0.001953617243436 -0.001051685412334 - 29 -0.001186565140960 0.001603425825400 0.002068704788915 - 29 0.001875181822253 -0.001506765904148 -0.000773126202393 - 29 0.001254138351549 -0.002576009377175 -0.000422545751851 - 29 -0.000458660391051 0.001415861984738 0.002017888187533 - 29 -0.000131615114624 0.000782771532312 0.001416266514559 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 - 29 0.1661386622E+03 -0.1678667156E+04 0.1899959307E+02 - 29 0.1661752973E+03 -0.1678480394E+04 0.1900003856E+02 - 29 0.1661741298E+03 -0.1678441992E+04 0.1900025502E+02 - 29 0.1661899012E+03 -0.1678321280E+04 0.1900071642E+02 - 29 0.1662061761E+03 -0.1678287196E+04 0.1900011731E+02 - 29 0.1662024469E+03 -0.1678319407E+04 0.1900144046E+02 - 29 0.1661473213E+03 -0.1678570931E+04 0.1900031834E+02 - 29 0.1661490346E+03 -0.1678676388E+04 0.1899797435E+02 - 29 0.1661719093E+03 -0.1678561483E+04 0.1899990808E+02 - 29 0.1661395087E+03 -0.1678670041E+04 0.1899595033E+02 - 29 0.1662106871E+03 -0.1678185184E+04 0.1900113716E+02 - 29 0.1661614238E+03 -0.1678564784E+04 0.1900005697E+02 - 29 0.1661831057E+03 -0.1678373170E+04 0.1900102045E+02 - 29 0.1661776505E+03 -0.1678351823E+04 0.1900127430E+02 - 29 0.1661712573E+03 -0.1678478209E+04 0.1899951500E+02 - 29 0.1662225052E+03 -0.1678229517E+04 0.1900130589E+02 - 29 0.1661915632E+03 -0.1678406508E+04 0.1900062173E+02 - 29 0.1661277682E+03 -0.1678640733E+04 0.1900087620E+02 - 29 0.1661461043E+03 -0.1678648198E+04 0.1899868093E+02 - 29 0.1661993584E+03 -0.1678402567E+04 0.1900043013E+02 - 29 0.1661792593E+03 -0.1678437345E+04 0.1900056972E+02 - 29 0.1661740002E+03 -0.1678588722E+04 0.1899826752E+02 - 29 0.1661287213E+03 -0.1678715235E+04 0.1899784846E+02 - 29 0.1661547101E+03 -0.1678443727E+04 0.1900116337E+02 - 29 0.1661373843E+03 -0.1678782734E+04 0.1899660890E+02 - 29 0.1661954502E+03 -0.1678207603E+04 0.1900006845E+02 - 29 0.1662227675E+03 -0.1678129621E+04 0.1900083827E+02 - 29 0.1661612287E+03 -0.1678611899E+04 0.1899816004E+02 - 29 0.1661800372E+03 -0.1678365641E+04 0.1900308183E+02 - 29 0.1661293014E+03 -0.1678628111E+04 0.1899787584E+02 - 29 0.1661945676E+03 -0.1678281475E+04 0.1900007378E+02 - 29 0.1661381757E+03 -0.1678658465E+04 0.1899927450E+02 - 29 0.1661646923E+03 -0.1678355819E+04 0.1899949178E+02 - 29 0.1661624059E+03 -0.1678443217E+04 0.1900222172E+02 - 29 0.1661678018E+03 -0.1678426631E+04 0.1899960863E+02 - 29 0.1661858273E+03 -0.1678479202E+04 0.1900004436E+02 - 29 0.1662062474E+03 -0.1678431439E+04 0.1899895842E+02 - 29 0.1662515034E+03 -0.1678128674E+04 0.1900082912E+02 - 29 0.1661911316E+03 -0.1678381554E+04 0.1900034263E+02 - 29 0.1661595758E+03 -0.1678448704E+04 0.1900078819E+02 - 29 0.1661569436E+03 -0.1678449708E+04 0.1900040866E+02 - 29 0.1662007919E+03 -0.1678345575E+04 0.1900044072E+02 - 29 0.1661724591E+03 -0.1678513296E+04 0.1899943479E+02 - 29 0.1662021583E+03 -0.1678283403E+04 0.1900134156E+02 - 29 0.1661704487E+03 -0.1678502421E+04 0.1899947834E+02 - 29 0.1661936637E+03 -0.1678374632E+04 0.1900084762E+02 - 29 0.1661594159E+03 -0.1678418010E+04 0.1899958062E+02 - 29 0.1661486587E+03 -0.1678634714E+04 0.1899913783E+02 - 29 0.1662310475E+03 -0.1678124493E+04 0.1900116690E+02 - 29 0.1661758463E+03 -0.1678526901E+04 0.1900005474E+02 - 29 0.1661875582E+03 -0.1678437914E+04 0.1899859921E+02 - 29 0.1662024229E+03 -0.1678275548E+04 0.1900164542E+02 - 29 0.1661628557E+03 -0.1678443909E+04 0.1900059118E+02 - 29 0.1661218380E+03 -0.1678742187E+04 0.1899974990E+02 - 29 0.1661476822E+03 -0.1678416053E+04 0.1899946449E+02 - 29 0.1661858422E+03 -0.1678318015E+04 0.1900107986E+02 - 29 0.1662080282E+03 -0.1678225948E+04 0.1900119315E+02 - 29 0.1661459648E+03 -0.1678491853E+04 0.1899962287E+02 - 29 0.1661501588E+03 -0.1678583360E+04 0.1899830961E+02 - 29 0.1661334482E+03 -0.1678540945E+04 0.1900065605E+02 - 29 0.1661841087E+03 -0.1678342617E+04 0.1899895885E+02 - 29 0.1661568595E+03 -0.1678573741E+04 0.1899984541E+02 - 29 0.1661827274E+03 -0.1678355448E+04 0.1900149354E+02 - 29 0.1661900196E+03 -0.1678464426E+04 0.1899898421E+02 - 29 0.1661553855E+03 -0.1678520812E+04 0.1899961906E+02 - 29 0.1661948733E+03 -0.1678390324E+04 0.1900046400E+02 - 29 0.1661763935E+03 -0.1678298735E+04 0.1900260283E+02 - 29 0.1661766661E+03 -0.1678418834E+04 0.1899922929E+02 - 29 0.1661344993E+03 -0.1678704828E+04 0.1899790632E+02 - 29 0.1661962372E+03 -0.1678242233E+04 0.1900154453E+02 - 29 0.1661920355E+03 -0.1678482552E+04 0.1899948921E+02 - 29 0.1661734075E+03 -0.1678484892E+04 0.1899967321E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2500000000E+02, Etot,Ep,Ek (eV) = -0.3576806143E+06 -0.3576813130E+06 0.6986638213E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2500000000E+02 0.75071E+02 0.30000E+03 0.23653E+03 0.10000E+03 0.59133E+04 - TOTAL MOMENTUM - 0.48888E+00 -0.45730E+00 0.20723E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.6524845517E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732293E+03 -0.613424E+00 -0.176036E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.613418E+00 0.732276E+03 -0.280299E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.176036E+00 -0.280275E+00 0.732616E+03 - Pressure Internal(Hartree/bohr^3) - -0.4665360688E-02 0.3908039107E-05 0.1121506499E-05 - 0.3908039107E-05 -0.4665252024E-02 0.1785678752E-05 - 0.1121506499E-05 0.1785678752E-05 -0.4667418130E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998017232586788 0.998927232738742 0.005204676979807 1 1 1 - 29 0.164412940359396 0.172132491644316 0.994369489782880 1 1 1 - 29 0.161295541149017 0.996563074856265 0.250375926638919 1 1 1 - 29 0.004408004972791 0.163174258912115 0.256616633380238 1 1 1 - 29 0.994774029875902 0.001511216196628 0.490305350494413 1 1 1 - 29 0.163135358180019 0.163112932389928 0.496967539611852 1 1 1 - 29 0.171026088408329 0.997331868601750 0.742652231470079 1 1 1 - 29 0.002914010421369 0.167748667240911 0.742037423247997 1 1 1 - 29 0.997949004185363 0.328904942609423 0.002041448011592 1 1 1 - 29 0.160428031407205 0.494490858657073 0.008360743483009 1 1 1 - 29 0.172108014223046 0.333803442047108 0.259387043356684 1 1 1 - 29 0.003052977779148 0.504693391616585 0.253020177902995 1 1 1 - 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29 0.000842814323465 0.002665023424498 0.001973284274094 - 29 0.001707522866906 -0.001805172916186 -0.003674465295698 - 29 0.001648682550705 -0.000925161330103 -0.001832766560747 - 29 -0.001938868075512 0.000065614951909 0.002686019496639 - 29 0.001863463109851 0.001440326345177 -0.000444918349136 - 29 0.002518790657223 0.001747596967605 -0.001116059554068 - 29 0.002717676741651 -0.001462255551472 -0.003562352837742 - 29 0.001696531908645 -0.002198521489598 -0.000217269296822 - 29 -0.001473185332947 -0.003414000073026 0.002615045090994 - 29 0.000393365223377 -0.001510596743018 0.002155827964918 - 29 0.001312612446387 -0.000745610182056 -0.003514467334554 - 29 -0.000351589394516 0.000657547080909 0.001389848370113 - 29 0.002273240470829 0.001430634451120 -0.000660758969781 - 29 -0.001624690652652 -0.002350505191578 0.001298009286484 - 29 0.000974981378706 0.001231298189777 0.002440467824170 - 29 0.000887357404647 -0.001071423932022 0.004556644529650 - 29 0.001596131380475 0.002066778785607 0.003548438314651 - 29 0.001416144705625 -0.000459756594564 0.002522436990573 - 29 -0.000980584692236 0.000254544120237 0.002455038980970 - 29 0.000214412774906 0.001774233367375 0.002330416512448 - 29 0.001469190011319 -0.002496653025707 0.003338775631092 - 29 -0.000492795530530 0.001114801440139 -0.000423391162210 - 29 -0.001511816222415 -0.001525058463220 0.002815338153543 - 29 0.003026953281395 0.000183952048229 0.001765828598575 - 29 -0.001499829551912 0.000578695247608 -0.002719171048496 - 29 0.000579041823248 -0.001636321551559 0.000890744932633 - 29 -0.002511210999157 0.001601119164437 -0.002560862995065 - 29 -0.003062720021026 -0.000269015306268 -0.001038460895517 - 29 0.002022095487519 0.001647013173183 -0.001371626601062 - 29 -0.001498820452560 0.001198027470300 0.000361097238785 - 29 -0.002578818167916 -0.001999017127750 -0.001210647444034 - 29 0.001678751879494 0.002937493109647 0.001375816709073 - 29 0.002547226169846 -0.000880938008601 -0.000256343444502 - 29 0.002965371042994 -0.000246273709146 0.002314489599337 - 29 -0.003062612741537 -0.002094392437055 -0.000146008886911 - 29 -0.001738415052669 0.001588200272761 -0.001866551440766 - 29 -0.001408085838858 0.002491662172173 0.002295501361424 - 29 0.000996720419045 -0.000754132173076 -0.002525840152348 - 29 0.000809435732351 0.001870901995330 0.000940752522735 - 29 -0.000106887531961 0.002300446762530 -0.001871058469969 - 29 0.002042203899950 -0.000328605211940 -0.001827317289122 - 29 -0.000082839679194 0.001494615338189 0.002449143269128 - 29 -0.000953414046192 0.001921402777022 -0.001126983016527 - 29 -0.001068496663337 0.001547038337465 0.002143484573237 - 29 0.001798211665821 -0.001478592448227 -0.000783255935847 - 29 0.001132087079349 -0.002570014903236 -0.000445093465624 - 29 -0.000421174032824 0.001418737387336 0.002066543922558 - 29 -0.000201703898174 0.000625262775032 0.001326830380646 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 - 29 0.1661388639E+03 -0.1678684380E+04 0.1899969190E+02 - 29 0.1661760069E+03 -0.1678477879E+04 0.1900000657E+02 - 29 0.1661745383E+03 -0.1678444573E+04 0.1900027983E+02 - 29 0.1661906593E+03 -0.1678317897E+04 0.1900072530E+02 - 29 0.1662066826E+03 -0.1678263850E+04 0.1899998056E+02 - 29 0.1662039336E+03 -0.1678324699E+04 0.1900154263E+02 - 29 0.1661473470E+03 -0.1678565055E+04 0.1900030657E+02 - 29 0.1661494696E+03 -0.1678685577E+04 0.1899796128E+02 - 29 0.1661728365E+03 -0.1678575345E+04 0.1899997896E+02 - 29 0.1661392789E+03 -0.1678645474E+04 0.1899564587E+02 - 29 0.1662115726E+03 -0.1678170590E+04 0.1900106146E+02 - 29 0.1661626226E+03 -0.1678578706E+04 0.1900015022E+02 - 29 0.1661839198E+03 -0.1678382548E+04 0.1900111302E+02 - 29 0.1661785311E+03 -0.1678356464E+04 0.1900135217E+02 - 29 0.1661719171E+03 -0.1678483140E+04 0.1899949442E+02 - 29 0.1662237256E+03 -0.1678211223E+04 0.1900123550E+02 - 29 0.1661928341E+03 -0.1678414865E+04 0.1900069594E+02 - 29 0.1661277544E+03 -0.1678649830E+04 0.1900097795E+02 - 29 0.1661463582E+03 -0.1678659554E+04 0.1899870897E+02 - 29 0.1662004586E+03 -0.1678414779E+04 0.1900052037E+02 - 29 0.1661801870E+03 -0.1678451784E+04 0.1900068005E+02 - 29 0.1661748929E+03 -0.1678591719E+04 0.1899825046E+02 - 29 0.1661288388E+03 -0.1678709150E+04 0.1899776233E+02 - 29 0.1661549447E+03 -0.1678455150E+04 0.1900126390E+02 - 29 0.1661373561E+03 -0.1678777504E+04 0.1899645828E+02 - 29 0.1661965976E+03 -0.1678188029E+04 0.1899995886E+02 - 29 0.1662243481E+03 -0.1678112751E+04 0.1900074850E+02 - 29 0.1661621278E+03 -0.1678609323E+04 0.1899808304E+02 - 29 0.1661810390E+03 -0.1678380923E+04 0.1900328060E+02 - 29 0.1661292326E+03 -0.1678623739E+04 0.1899777242E+02 - 29 0.1661956272E+03 -0.1678275413E+04 0.1900002578E+02 - 29 0.1661382896E+03 -0.1678667825E+04 0.1899932104E+02 - 29 0.1661646481E+03 -0.1678328904E+04 0.1899928828E+02 - 29 0.1661635690E+03 -0.1678453860E+04 0.1900236420E+02 - 29 0.1661683432E+03 -0.1678425035E+04 0.1899955730E+02 - 29 0.1661867843E+03 -0.1678501245E+04 0.1900017113E+02 - 29 0.1662078227E+03 -0.1678426837E+04 0.1899888401E+02 - 29 0.1662531400E+03 -0.1678104475E+04 0.1900068973E+02 - 29 0.1661919326E+03 -0.1678387493E+04 0.1900035417E+02 - 29 0.1661602313E+03 -0.1678461731E+04 0.1900086892E+02 - 29 0.1661571712E+03 -0.1678433978E+04 0.1900032473E+02 - 29 0.1662015754E+03 -0.1678340387E+04 0.1900040142E+02 - 29 0.1661733053E+03 -0.1678529490E+04 0.1899951653E+02 - 29 0.1662033652E+03 -0.1678278778E+04 0.1900135957E+02 - 29 0.1661706364E+03 -0.1678495810E+04 0.1899941121E+02 - 29 0.1661947906E+03 -0.1678375628E+04 0.1900086878E+02 - 29 0.1661597584E+03 -0.1678399146E+04 0.1899945906E+02 - 29 0.1661487464E+03 -0.1678650530E+04 0.1899918981E+02 - 29 0.1662326967E+03 -0.1678114224E+04 0.1900114595E+02 - 29 0.1661771070E+03 -0.1678544483E+04 0.1900017185E+02 - 29 0.1661885756E+03 -0.1678435824E+04 0.1899856507E+02 - 29 0.1662039745E+03 -0.1678279416E+04 0.1900171775E+02 - 29 0.1661637805E+03 -0.1678450266E+04 0.1900064026E+02 - 29 0.1661219697E+03 -0.1678767546E+04 0.1899991982E+02 - 29 0.1661478054E+03 -0.1678393296E+04 0.1899931384E+02 - 29 0.1661867209E+03 -0.1678310026E+04 0.1900107001E+02 - 29 0.1662096072E+03 -0.1678229064E+04 0.1900125240E+02 - 29 0.1661459104E+03 -0.1678493877E+04 0.1899962517E+02 - 29 0.1661503754E+03 -0.1678567906E+04 0.1899816168E+02 - 29 0.1661336158E+03 -0.1678545489E+04 0.1900071018E+02 - 29 0.1661848009E+03 -0.1678324002E+04 0.1899881265E+02 - 29 0.1661569868E+03 -0.1678583512E+04 0.1899989999E+02 - 29 0.1661835126E+03 -0.1678351091E+04 0.1900153060E+02 - 29 0.1661908586E+03 -0.1678456784E+04 0.1899889729E+02 - 29 0.1661559932E+03 -0.1678517543E+04 0.1899960147E+02 - 29 0.1661959440E+03 -0.1678401275E+04 0.1900054235E+02 - 29 0.1661773725E+03 -0.1678306445E+04 0.1900275085E+02 - 29 0.1661775524E+03 -0.1678418517E+04 0.1899921945E+02 - 29 0.1661347909E+03 -0.1678703500E+04 0.1899785284E+02 - 29 0.1661974013E+03 -0.1678228611E+04 0.1900153038E+02 - 29 0.1661932162E+03 -0.1678499446E+04 0.1899957570E+02 - 29 0.1661745188E+03 -0.1678490529E+04 0.1899970469E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2600000000E+02, Etot,Ep,Ek (eV) = -0.3576805165E+06 -0.3576812573E+06 0.7407107031E+00, SCF = 3 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2600000000E+02 0.79589E+02 0.30000E+03 0.23050E+03 0.10000E+03 0.59929E+04 - TOTAL MOMENTUM - 0.52170E+00 -0.48812E+00 0.22130E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.7431250088E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732200E+03 -0.642453E+00 -0.161921E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.642465E+00 0.732198E+03 -0.267160E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.161915E+00 -0.267160E+00 0.732551E+03 - Pressure Internal(Hartree/bohr^3) - -0.4664769700E-02 0.4093036824E-05 0.1031563364E-05 - 0.4093036824E-05 -0.4664756889E-02 0.1702048949E-05 - 0.1031563364E-05 0.1702048949E-05 -0.4667006095E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997989349549320 0.998911840955202 0.005234047248531 1 1 1 - 29 0.164312938105450 0.172223811648078 0.994226428413961 1 1 1 - 29 0.161199624436503 0.996445573782399 0.250320887551258 1 1 1 - 29 0.004501468781033 0.163157539032634 0.256751365242411 1 1 1 - 29 0.994594818962371 0.001509464941909 0.490106262601466 1 1 1 - 29 0.163091793159078 0.163013126972104 0.496948958225581 1 1 1 - 29 0.171111082178672 0.997252593410717 0.742502609658672 1 1 1 - 29 0.002960912556415 0.167719141403272 0.741857218795392 1 1 1 - 29 0.997912361916283 0.328748738775227 0.002175153274251 1 1 1 - 29 0.160269407337372 0.494345915207597 0.008571952171397 1 1 1 - 29 0.172167710041572 0.333820501224795 0.259695518854216 1 1 1 - 29 0.003114447659602 0.504800637876396 0.253130976427861 1 1 1 - 29 0.000976388014254 0.334526166860430 0.507347370174860 1 1 1 - 29 0.163942549343457 0.497481789114605 0.506983790820854 1 1 1 - 29 0.172838951998530 0.334226895898940 0.745098202313032 1 1 1 - 29 0.994664587009677 0.493879061165123 0.750721698497048 1 1 1 - 29 0.998837307503112 0.672273426850539 0.995664493790260 1 1 1 - 29 0.163440530125118 0.829262055171926 0.996916377401561 1 1 1 - 29 0.169382220859951 0.665945360184397 0.258510205999098 1 1 1 - 29 0.996724992713149 0.831953817657671 0.254965250623862 1 1 1 - 29 0.997636961109568 0.664528817236844 0.505183251689790 1 1 1 - 29 0.172923949581263 0.834280796550023 0.497741540692403 1 1 1 - 29 0.160291892281886 0.663923739335347 0.757140367064110 1 1 1 - 29 0.998468921848092 0.837124247211505 0.742165699373455 1 1 1 - 29 0.335920173847174 0.006073570157235 0.004135415588958 1 1 1 - 29 0.504891939870444 0.162222512020014 0.989556909598860 1 1 1 - 29 0.504510752833924 0.994757707848308 0.243273686319785 1 1 1 - 29 0.328133131236575 0.169104075346388 0.256147220056946 1 1 1 - 29 0.335603159486471 0.000341811494696 0.500663756730327 1 1 1 - 29 0.505995816436585 0.170141350331125 0.496123945737863 1 1 1 - 29 0.505070973475800 0.996488226887266 0.741383290899075 1 1 1 - 29 0.335243772228921 0.161329555239397 0.752589732280172 1 1 1 - 29 0.328846706780906 0.326422801186592 0.008613364701215 1 1 1 - 29 0.500985627496553 0.497214192488531 0.005780104557479 1 1 1 - 29 0.503126886488689 0.332434331818236 0.240589128561290 1 1 1 - 29 0.332385924664395 0.501124143145824 0.255299348632175 1 1 1 - 29 0.336588658069088 0.338270460901194 0.495551429932700 1 1 1 - 29 0.495864252973043 0.493699804758839 0.506717877878136 1 1 1 - 29 0.503574302853624 0.337245371172342 0.752227813794566 1 1 1 - 29 0.337388418732302 0.498302980795726 0.757423752202316 1 1 1 - 29 0.338275287394147 0.671004699880170 0.008987694127390 1 1 1 - 29 0.502933261598616 0.833299217148930 0.009099254154795 1 1 1 - 29 0.496282964516171 0.667960377769450 0.254521301566047 1 1 1 - 29 0.335093249452568 0.836120173056106 0.258889660177466 1 1 1 - 29 0.337221917285803 0.662148788442941 0.506075700799418 1 1 1 - 29 0.496847842766467 0.837259710593858 0.495714395483537 1 1 1 - 29 0.495148682824673 0.662289864517035 0.757568026013530 1 1 1 - 29 0.338856243778975 0.834342989657901 0.752560951112433 1 1 1 - 29 0.662248793671834 0.001230515709308 0.991553771217577 1 1 1 - 29 0.833165932064720 0.164892644627765 0.005480296927621 1 1 1 - 29 0.830502255153689 0.003101499293090 0.241661562141738 1 1 1 - 29 0.660634342502582 0.166885653615249 0.247086584766737 1 1 1 - 29 0.669834639664901 0.003159554172081 0.496427239319067 1 1 1 - 29 0.831865898013523 0.166940781276528 0.500735080133266 1 1 1 - 29 0.826985828530286 0.994647649322765 0.746351740482740 1 1 1 - 29 0.667683699180190 0.172078705835606 0.756827046102670 1 1 1 - 29 0.671256447000542 0.329281299285119 0.001679637246005 1 1 1 - 29 0.839291535262321 0.498628797083558 0.004974801610608 1 1 1 - 29 0.826777902835936 0.329110582371762 0.245248656714331 1 1 1 - 29 0.662722041493934 0.502997027454396 0.243850276211273 1 1 1 - 29 0.661637519858625 0.337617478685517 0.508871459968979 1 1 1 - 29 0.836072650061908 0.499226730524544 0.495643522208470 1 1 1 - 29 0.837019080877605 0.338272822133849 0.752449876003625 1 1 1 - 29 0.664763862985449 0.504085895172282 0.741728124048286 1 1 1 - 29 0.671547526876147 0.666005849183394 0.993214792950675 1 1 1 - 29 0.834336949344631 0.834826510658348 0.007109026420686 1 1 1 - 29 0.831890898083307 0.671518799376111 0.248096706702762 1 1 1 - 29 0.662286565449289 0.837767439777555 0.255421412388653 1 1 1 - 29 0.672177331538476 0.662774400220218 0.497476933575578 1 1 1 - 29 0.837917800154704 0.827352311436901 0.499147341516211 1 1 1 - 29 0.831799033624070 0.669861577141964 0.755727909762173 1 1 1 - 29 0.667445732327862 0.837380913870418 0.756834903768764 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.002010650450681 -0.001088159044798 0.005234047248531 1 1 1 - 29 0.164312938105450 0.172223811648078 -0.005773571586040 1 1 1 - 29 0.161199624436503 -0.003554426217602 0.250320887551258 1 1 1 - 29 0.004501468781032 0.163157539032633 0.256751365242411 1 1 1 - 29 -0.005405181037630 0.001509464941909 0.490106262601466 1 1 1 - 29 0.163091793159077 0.163013126972103 0.496948958225581 1 1 1 - 29 0.171111082178671 -0.002747406589282 0.742502609658672 1 1 1 - 29 0.002960912556414 0.167719141403271 0.741857218795391 1 1 1 - 29 -0.002087638083717 0.328748738775227 0.002175153274251 1 1 1 - 29 0.160269407337372 0.494345915207597 0.008571952171397 1 1 1 - 29 0.172167710041571 0.333820501224795 0.259695518854217 1 1 1 - 29 0.003114447659602 0.504800637876396 0.253130976427860 1 1 1 - 29 0.000976388014254 0.334526166860430 0.507347370174860 1 1 1 - 29 0.163942549343457 0.497481789114605 0.506983790820854 1 1 1 - 29 0.172838951998530 0.334226895898940 0.745098202313032 1 1 1 - 29 -0.005335412990322 0.493879061165122 0.750721698497048 1 1 1 - 29 -0.001162692496888 0.672273426850539 -0.004335506209739 1 1 1 - 29 0.163440530125118 0.829262055171926 -0.003083622598439 1 1 1 - 29 0.169382220859951 0.665945360184397 0.258510205999098 1 1 1 - 29 -0.003275007286851 0.831953817657671 0.254965250623862 1 1 1 - 29 -0.002363038890431 0.664528817236845 0.505183251689790 1 1 1 - 29 0.172923949581263 0.834280796550024 0.497741540692403 1 1 1 - 29 0.160291892281886 0.663923739335347 0.757140367064110 1 1 1 - 29 -0.001531078151907 0.837124247211505 0.742165699373455 1 1 1 - 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Force (-force, eV/Angstrom) - 29 -0.256839393868609 -0.126217259724840 0.587075795725311 - 29 0.046762828761185 0.652070920028338 -0.267225048081608 - 29 -0.595272745923024 -0.081629358050372 0.228048016495847 - 29 0.426304954059327 -0.614786130413879 0.443770673973991 - 29 -0.108902814822465 0.308485740260285 -0.612627286890284 - 29 -0.485191393519558 -0.179420329529333 -0.360407563585548 - 29 0.426638637548168 -0.129389441463874 -0.485665666621726 - 29 0.347268344159968 0.363865836354520 -0.453652743010888 - 29 -0.202854245169699 -0.096025700480857 -0.183859381200542 - 29 -0.431804666966022 -0.339453751280757 0.388741244507609 - 29 0.794418887072576 0.002451784227333 0.196560634112609 - 29 0.286455533583749 0.373202056750705 0.012899936960867 - 29 0.133426248130590 0.195084711492938 0.694507539201363 - 29 -0.273943433190796 -0.403486704868114 0.030203114624444 - 29 0.216948806995521 0.159146176270981 -0.239623467530192 - 29 -0.508806931025502 -0.591531277143894 -0.233020635156052 - 29 0.027190053491362 0.442301459097447 -0.339017840288555 - 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29 -0.431455732970978 0.123721928266126 -0.088319073223029 - 29 0.116286665471555 0.201116062730827 -0.114158451872844 - 29 0.102647657228306 -0.288404864815779 0.005521828727434 - 29 -0.612012799532249 -0.563293546371311 -0.163382319271407 - 29 -0.264488444588185 0.324454625396069 0.606336093966380 - 29 0.254499579478875 -0.621247537353613 0.299529558450507 - 29 0.416991071295311 -0.214700353306642 0.013558672137798 - 29 -0.501807196978166 -0.298608591741798 -0.629000114462561 - 29 -0.363146076200318 0.192932400269786 -0.348519932595848 - 29 -0.666913926624610 0.193487517832108 0.606356428523731 - 29 0.306381407366713 0.053010756324748 0.095884461874477 - 29 0.559534615282381 0.528670641762789 0.080596835703457 - 29 -0.370020943597165 0.203504038113916 -0.636789609135542 - 29 0.464479182588710 -0.039758921620715 -0.440782829658752 - 29 0.246446599262708 -0.116517560760765 0.331786777121314 - 29 -0.038072289089163 0.504221492412202 0.046311149596897 - 29 -0.641724652339535 0.515089043150462 0.157030752543192 - 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29 0.002813692275238 -0.001456696604806 -0.003739949452458 - 29 0.001831622865011 -0.002199584370786 -0.000354434932321 - 29 -0.001418654845902 -0.003499573158392 0.002655989005436 - 29 0.000389348945327 -0.001556737676311 0.002239724280992 - 29 0.001315001867901 -0.000803962971084 -0.003647257301158 - 29 -0.000347385675245 0.000684953004572 0.001377218232729 - 29 0.002417397948335 0.001339745272232 -0.000573693352505 - 29 -0.001611194192015 -0.002309533312091 0.001218956674841 - 29 0.000902740365700 0.001172652096266 0.002718151097429 - 29 0.000767986473015 -0.001127971153216 0.004938747090530 - 29 0.001530344936674 0.002110439389456 0.003715350424058 - 29 0.001447613455338 -0.000529143165081 0.002524453038804 - 29 -0.000898303929566 0.000213553664340 0.002642593274550 - 29 0.000142626325748 0.001865865160260 0.002310573150581 - 29 0.001447686108550 -0.002588218779230 0.003594587679487 - 29 -0.000373153573271 0.001039527303009 -0.000312283043078 - 29 -0.001440289165637 -0.001488986207846 0.002934791055065 - 29 0.003139946276864 0.000153408647490 0.001927249360652 - 29 -0.001447853806897 0.000587938214463 -0.002778585442542 - 29 0.000675786295765 -0.001771511301108 0.000795868844682 - 29 -0.002708853982114 0.001652482547944 -0.002596116315436 - 29 -0.003142894464350 -0.000324007515150 -0.001081880856715 - 29 0.002124958585699 0.001699031179052 -0.001430786201482 - 29 -0.001630855762548 0.001364158863340 0.000384059750752 - 29 -0.002572044473787 -0.001967615937978 -0.001244056048188 - 29 0.001870630857118 0.003040548191541 0.001290278740959 - 29 0.002644253755517 -0.000757081517016 -0.000362468917678 - 29 0.003042609180482 -0.000199095355389 0.002466394415067 - 29 -0.003121020155512 -0.002147721412574 0.000030161970297 - 29 -0.001749110684223 0.001638981183419 -0.001890157501784 - 29 -0.001305850370823 0.002602716436371 0.002271503659894 - 29 0.000973911895278 -0.000820797883711 -0.002725301742232 - 29 0.000698804955153 0.001841320644237 0.000980556381532 - 29 -0.000004689157718 0.002395897383110 -0.001809476671385 - 29 0.002043363009352 -0.000339065475169 -0.001820840139156 - 29 -0.000161021126127 0.001629951829314 0.002517312292921 - 29 -0.001006719880756 0.001902813755034 -0.001217120458087 - 29 -0.000951125205474 0.001499733621570 0.002242092019378 - 29 0.001731981540824 -0.001461546424590 -0.000801092695230 - 29 0.001010123067918 -0.002586491692776 -0.000472554072178 - 29 -0.000383894632840 0.001434322540177 0.002135877605271 - 29 -0.000278377260873 0.000461076104384 0.001242268288438 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459021E+06 - 29 0.1661378676E+03 -0.1678620044E+04 0.1899906377E+02 - 29 0.1661769170E+03 -0.1678496176E+04 0.1900014141E+02 - 29 0.1661748984E+03 -0.1678442404E+04 0.1900019796E+02 - 29 0.1661922559E+03 -0.1678357732E+04 0.1900100881E+02 - 29 0.1662091784E+03 -0.1678351695E+04 0.1900058483E+02 - 29 0.1662044897E+03 -0.1678284128E+04 0.1900127843E+02 - 29 0.1661482265E+03 -0.1678601979E+04 0.1900052525E+02 - 29 0.1661498154E+03 -0.1678680832E+04 0.1899775992E+02 - 29 0.1661718185E+03 -0.1678490742E+04 0.1899935310E+02 - 29 0.1661420788E+03 -0.1678803249E+04 0.1899678765E+02 - 29 0.1662139071E+03 -0.1678247711E+04 0.1900173473E+02 - 29 0.1661630938E+03 -0.1678549022E+04 0.1899989134E+02 - 29 0.1661837396E+03 -0.1678344745E+04 0.1900078273E+02 - 29 0.1661787518E+03 -0.1678316474E+04 0.1900105568E+02 - 29 0.1661722149E+03 -0.1678475041E+04 0.1899943596E+02 - 29 0.1662267687E+03 -0.1678283905E+04 0.1900178680E+02 - 29 0.1661937374E+03 -0.1678401349E+04 0.1900053447E+02 - 29 0.1661271050E+03 -0.1678616589E+04 0.1900068308E+02 - 29 0.1661461021E+03 -0.1678635867E+04 0.1899839851E+02 - 29 0.1662000217E+03 -0.1678342316E+04 0.1899982237E+02 - 29 0.1661795570E+03 -0.1678377008E+04 0.1899999543E+02 - 29 0.1661757353E+03 -0.1678592282E+04 0.1899810793E+02 - 29 0.1661302080E+03 -0.1678778164E+04 0.1899825592E+02 - 29 0.1661541831E+03 -0.1678418757E+04 0.1900090147E+02 - 29 0.1661374690E+03 -0.1678798347E+04 0.1899651921E+02 - 29 0.1662004254E+03 -0.1678311430E+04 0.1900107707E+02 - 29 0.1662280630E+03 -0.1678211383E+04 0.1900159902E+02 - 29 0.1661629648E+03 -0.1678617684E+04 0.1899821280E+02 - 29 0.1661791449E+03 -0.1678244810E+04 0.1900233603E+02 - 29 0.1661300519E+03 -0.1678660849E+04 0.1899801934E+02 - 29 0.1661980094E+03 -0.1678329356E+04 0.1900051923E+02 - 29 0.1661375108E+03 -0.1678633106E+04 0.1899909436E+02 - 29 0.1661678423E+03 -0.1678488938E+04 0.1900061364E+02 - 29 0.1661633535E+03 -0.1678377148E+04 0.1900191276E+02 - 29 0.1661687480E+03 -0.1678419726E+04 0.1899957935E+02 - 29 0.1661851035E+03 -0.1678397093E+04 0.1899939102E+02 - 29 0.1662097295E+03 -0.1678440184E+04 0.1899903319E+02 - 29 0.1662573303E+03 -0.1678222988E+04 0.1900167334E+02 - 29 0.1661914600E+03 -0.1678341097E+04 0.1900009893E+02 - 29 0.1661593570E+03 -0.1678416049E+04 0.1900067147E+02 - 29 0.1661594683E+03 -0.1678524672E+04 0.1900107081E+02 - 29 0.1662020890E+03 -0.1678336396E+04 0.1900040183E+02 - 29 0.1661725080E+03 -0.1678466566E+04 0.1899902880E+02 - 29 0.1662047773E+03 -0.1678287855E+04 0.1900143091E+02 - 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29 0.1661845793E+03 -0.1678360650E+04 0.1900159983E+02 - 29 0.1661921316E+03 -0.1678484324E+04 0.1899906690E+02 - 29 0.1661570800E+03 -0.1678525752E+04 0.1899959605E+02 - 29 0.1661957230E+03 -0.1678336247E+04 0.1899994612E+02 - 29 0.1661772663E+03 -0.1678252030E+04 0.1900230100E+02 - 29 0.1661788137E+03 -0.1678447579E+04 0.1899941577E+02 - 29 0.1661357408E+03 -0.1678731435E+04 0.1899801223E+02 - 29 0.1661999612E+03 -0.1678281220E+04 0.1900193322E+02 - 29 0.1661929903E+03 -0.1678440201E+04 0.1899901398E+02 - 29 0.1661753431E+03 -0.1678487126E+04 0.1899971306E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2700000000E+02, Etot,Ep,Ek (eV) = -0.3576804061E+06 -0.3576812097E+06 0.8035768110E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2700000000E+02 0.86344E+02 0.30000E+03 0.22516E+03 0.10000E+03 0.60793E+04 - TOTAL MOMENTUM - 0.56186E+00 -0.52580E+00 0.23848E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.8309876174E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.732112E+03 -0.659162E+00 -0.161977E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.659150E+00 0.732093E+03 -0.279069E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.161965E+00 -0.279082E+00 0.732479E+03 - Pressure Internal(Hartree/bohr^3) - -0.4664210285E-02 0.4199414443E-05 0.1031902769E-05 - 0.4199414443E-05 -0.4664089115E-02 0.1777960789E-05 - 0.1031902769E-05 0.1777960789E-05 -0.4666549287E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997963174332275 0.998897166576675 0.005252784493656 1 1 1 - 29 0.164205045167134 0.172312276681214 0.994078851763156 1 1 1 - 29 0.161105408658015 0.996320778934411 0.250256924956203 1 1 1 - 29 0.004595501434157 0.163148515415703 0.256886176878565 1 1 1 - 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29 -0.622253869178555 -0.572115256213687 -0.167188690599295 - 29 -0.263200921038090 0.334801278978908 0.617669069700256 - 29 0.260531593672425 -0.628761531149958 0.298575219521212 - 29 0.425993960517365 -0.215540465282740 0.013608689899948 - 29 -0.510132174216560 -0.304070783317027 -0.632519245614900 - 29 -0.372398280922452 0.198172504607857 -0.355472862000238 - 29 -0.674114081602278 0.199655196422217 0.616613002590809 - 29 0.310301915103868 0.051120951948245 0.090949659785713 - 29 0.563437057188485 0.537217718193305 0.083578686792478 - 29 -0.372683417822017 0.208470283648680 -0.645382648076275 - 29 0.472903386715129 -0.039188996520066 -0.448508274579013 - 29 0.248956157789826 -0.115645528938648 0.342030103091566 - 29 -0.041404230629670 0.513355632820641 0.043130539248335 - 29 -0.649010842603356 0.523783978257176 0.163036698831146 - 29 0.639174969532282 -0.400561225720606 -0.120183856910275 - 29 0.683913178298547 -0.539077571111976 -0.012723667920784 - 29 -0.229453801871549 0.274690680678031 0.247791175453238 - 29 0.212602852837809 0.709649203457890 0.597513584899538 - Velocity (bohr/fs) - 29 -0.000519431508932 -0.000294205415215 0.000178681867827 - 29 -0.002306360005125 0.001787387400558 -0.002057083686255 - 29 -0.001919284436941 -0.002647911691769 -0.000942755737807 - 29 0.001940005933074 -0.000100652160015 0.001849051151159 - 29 -0.004045842402274 -0.000181187656465 -0.002752488979476 - 29 -0.000773211234937 -0.002199239639398 -0.000117383986655 - 29 0.001747361070890 -0.001752400540444 -0.002056556434861 - 29 0.000912562145059 -0.000841419939061 -0.002537671396406 - 29 -0.000745223899905 -0.003525675954432 0.002121380841162 - 29 -0.003426887848032 -0.003157143341412 0.003039664395979 - 29 0.000999929417611 0.000388746369666 0.004609690202305 - 29 0.001273759216142 0.002280346035749 0.001682643529095 - 29 0.000175714314578 0.000138773367134 0.000878577704855 - 29 -0.001127026518736 -0.000310048747622 0.003838461666366 - 29 0.004333635514572 0.000124061477431 -0.001732941457839 - 29 -0.002269623600250 -0.002504002894498 0.001466953328038 - 29 -0.001077870246337 0.002743935618809 -0.000932302358720 - 29 -0.001031611155707 -0.001393512602711 -0.000680287829424 - 29 0.001685394515656 0.000164119052568 0.003574507486636 - 29 -0.000886615081907 -0.001598045047119 0.002189947804416 - 29 -0.000553324929110 -0.001481136947309 0.002684755904229 - 29 0.003139181253215 -0.000515474158441 0.000213412096266 - 29 -0.002725401912303 -0.002545676213443 0.002676050053058 - 29 -0.000357202486898 0.003407125683508 -0.003313786928071 - 29 0.000778066460802 0.002740745208945 0.002250435023517 - 29 0.001628527761100 -0.001804990871478 -0.003970284102458 - 29 0.001599734068606 -0.000538821812282 -0.001833022659636 - 29 -0.001901858495553 -0.000227481080719 0.003025773111895 - 29 0.002172250944571 0.001854022265089 -0.000641920684503 - 29 0.002559184387343 0.001866712606631 -0.001126703994787 - 29 0.002941632311714 -0.001461874738105 -0.003963124495262 - 29 0.001992671234328 -0.002219571636877 -0.000505088029032 - 29 -0.001372556116985 -0.003622323895403 0.002723597662258 - 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29 -0.002943881297290 0.001722524857422 -0.002655326197815 - 29 -0.003254829024113 -0.000385743612169 -0.001139340279785 - 29 0.002253320301670 0.001769507455329 -0.001506704255856 - 29 -0.001786756241244 0.001555543897153 0.000411921197928 - 29 -0.002586649780760 -0.001950301129542 -0.001290817514125 - 29 0.002093632264626 0.003176989298730 0.001207486039170 - 29 0.002771598245446 -0.000629261950928 -0.000479561934681 - 29 0.003151833724162 -0.000150355719296 0.002652703364682 - 29 -0.003211122287784 -0.002223683844825 0.000220456201738 - 29 -0.001774511373356 0.001707203514218 -0.001931145397858 - 29 -0.001206823092807 0.002745016440990 0.002264596445944 - 29 0.000957192852939 -0.000899662871666 -0.002963479429320 - 29 0.000585416156556 0.001824616878727 0.001031773802486 - 29 0.000105611845967 0.002519429137270 -0.001758088890528 - 29 0.002061400276402 -0.000353471390131 -0.001828868666144 - 29 -0.000247263760336 0.001790344173563 0.002611200349047 - 29 -0.001072576753885 0.001898054413523 -0.001324384900824 - 29 -0.000832213740086 0.001460691375636 0.002367447159621 - 29 0.001675796853657 -0.001455692265437 -0.000827337116091 - 29 0.000885794489966 -0.002626552255308 -0.000505698979686 - 29 -0.000345968058599 0.001463619415459 0.002228032639933 - 29 -0.000363239575236 0.000286580766800 0.001161146981370 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 - 29 0.1661387393E+03 -0.1678682304E+04 0.1899958998E+02 - 29 0.1661776007E+03 -0.1678485977E+04 0.1900001479E+02 - 29 0.1661750384E+03 -0.1678442892E+04 0.1900025780E+02 - 29 0.1661922452E+03 -0.1678320058E+04 0.1900080055E+02 - 29 0.1662088885E+03 -0.1678286555E+04 0.1900013787E+02 - 29 0.1662063408E+03 -0.1678306789E+04 0.1900155855E+02 - 29 0.1661477860E+03 -0.1678575962E+04 0.1900040946E+02 - 29 0.1661502099E+03 -0.1678692271E+04 0.1899781979E+02 - 29 0.1661739470E+03 -0.1678562391E+04 0.1899985893E+02 - 29 0.1661404740E+03 -0.1678683404E+04 0.1899569530E+02 - 29 0.1662137911E+03 -0.1678180252E+04 0.1900121824E+02 - 29 0.1661645034E+03 -0.1678568755E+04 0.1900010041E+02 - 29 0.1661845344E+03 -0.1678364756E+04 0.1900103047E+02 - 29 0.1661800685E+03 -0.1678340774E+04 0.1900133237E+02 - 29 0.1661730308E+03 -0.1678484414E+04 0.1899943392E+02 - 29 0.1662270434E+03 -0.1678225557E+04 0.1900141209E+02 - 29 0.1661949548E+03 -0.1678404430E+04 0.1900065059E+02 - 29 0.1661274884E+03 -0.1678648946E+04 0.1900102276E+02 - 29 0.1661464922E+03 -0.1678654447E+04 0.1899857477E+02 - 29 0.1662019538E+03 -0.1678402078E+04 0.1900036016E+02 - 29 0.1661813176E+03 -0.1678435996E+04 0.1900055191E+02 - 29 0.1661767126E+03 -0.1678598604E+04 0.1899816896E+02 - 29 0.1661297532E+03 -0.1678725048E+04 0.1899778255E+02 - 29 0.1661547322E+03 -0.1678442691E+04 0.1900118068E+02 - 29 0.1661379296E+03 -0.1678802478E+04 0.1899637057E+02 - 29 0.1661999110E+03 -0.1678201601E+04 0.1900021898E+02 - 29 0.1662280371E+03 -0.1678121030E+04 0.1900090615E+02 - 29 0.1661640864E+03 -0.1678616854E+04 0.1899806438E+02 - 29 0.1661818832E+03 -0.1678350773E+04 0.1900326358E+02 - 29 0.1661297189E+03 -0.1678637779E+04 0.1899775896E+02 - 29 0.1661980391E+03 -0.1678273724E+04 0.1900008519E+02 - 29 0.1661380033E+03 -0.1678659420E+04 0.1899927645E+02 - 29 0.1661659377E+03 -0.1678359444E+04 0.1899954921E+02 - 29 0.1661654528E+03 -0.1678432651E+04 0.1900240199E+02 - 29 0.1661695630E+03 -0.1678422244E+04 0.1899950991E+02 - 29 0.1661871308E+03 -0.1678479616E+04 0.1899998710E+02 - 29 0.1662113071E+03 -0.1678432888E+04 0.1899887899E+02 - 29 0.1662573758E+03 -0.1678125169E+04 0.1900091075E+02 - 29 0.1661927421E+03 -0.1678374400E+04 0.1900024813E+02 - 29 0.1661604105E+03 -0.1678446307E+04 0.1900081163E+02 - 29 0.1661586546E+03 -0.1678449334E+04 0.1900050592E+02 - 29 0.1662031139E+03 -0.1678340521E+04 0.1900038493E+02 - 29 0.1661739419E+03 -0.1678515722E+04 0.1899938803E+02 - 29 0.1662057868E+03 -0.1678275348E+04 0.1900140598E+02 - 29 0.1661715923E+03 -0.1678503948E+04 0.1899939526E+02 - 29 0.1661968681E+03 -0.1678369494E+04 0.1900086327E+02 - 29 0.1661614207E+03 -0.1678417824E+04 0.1899962383E+02 - 29 0.1661481285E+03 -0.1678649902E+04 0.1899904379E+02 - 29 0.1662359307E+03 -0.1678105371E+04 0.1900122227E+02 - 29 0.1661786116E+03 -0.1678526483E+04 0.1900004953E+02 - 29 0.1661909564E+03 -0.1678431284E+04 0.1899850539E+02 - 29 0.1662064738E+03 -0.1678258364E+04 0.1900171272E+02 - 29 0.1661653899E+03 -0.1678432775E+04 0.1900055288E+02 - 29 0.1661209831E+03 -0.1678750097E+04 0.1899978145E+02 - 29 0.1661494417E+03 -0.1678413144E+04 0.1899946763E+02 - 29 0.1661887652E+03 -0.1678308396E+04 0.1900117087E+02 - 29 0.1662121999E+03 -0.1678213730E+04 0.1900124065E+02 - 29 0.1661457693E+03 -0.1678490893E+04 0.1899956450E+02 - 29 0.1661520571E+03 -0.1678595679E+04 0.1899827291E+02 - 29 0.1661337922E+03 -0.1678539540E+04 0.1900073095E+02 - 29 0.1661868456E+03 -0.1678340238E+04 0.1899892400E+02 - 29 0.1661569671E+03 -0.1678580495E+04 0.1899977943E+02 - 29 0.1661851349E+03 -0.1678350646E+04 0.1900164203E+02 - 29 0.1661928457E+03 -0.1678466616E+04 0.1899888771E+02 - 29 0.1661577434E+03 -0.1678517782E+04 0.1899960921E+02 - 29 0.1661975236E+03 -0.1678385982E+04 0.1900042108E+02 - 29 0.1661788207E+03 -0.1678285150E+04 0.1900277207E+02 - 29 0.1661792040E+03 -0.1678415127E+04 0.1899919480E+02 - 29 0.1661357767E+03 -0.1678712294E+04 0.1899784052E+02 - 29 0.1662004669E+03 -0.1678231979E+04 0.1900170103E+02 - 29 0.1661946808E+03 -0.1678486523E+04 0.1899941642E+02 - 29 0.1661764134E+03 -0.1678484834E+04 0.1899967946E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2800000000E+02, Etot,Ep,Ek (eV) = -0.3576802643E+06 -0.3576811563E+06 0.8919983050E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2800000000E+02 0.95845E+02 0.30000E+03 0.22054E+03 0.10000E+03 0.61751E+04 - TOTAL MOMENTUM - 0.61054E+00 -0.57134E+00 0.25925E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9149431681E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731947E+03 -0.689447E+00 -0.154430E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.689442E+00 0.731931E+03 -0.273595E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.154445E+00 -0.273598E+00 0.732341E+03 - Pressure Internal(Hartree/bohr^3) - -0.4663157228E-02 0.4392378244E-05 0.9839062351E-06 - 0.4392378244E-05 -0.4663055717E-02 0.1743056474E-05 - 0.9839062351E-06 0.1743056474E-05 -0.4665665137E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997938635168568 0.998883116387689 0.005260215492435 1 1 1 - 29 0.164087758043326 0.172398322134300 0.993925165234382 1 1 1 - 29 0.161012236263025 0.996187046528230 0.250182819473117 1 1 1 - 29 0.004690880085234 0.163147711919956 0.257022161726153 1 1 1 - 29 0.994199805590017 0.001491774794816 0.489703156209999 1 1 1 - 29 0.163016301148494 0.162798405542004 0.496931767153926 1 1 1 - 29 0.171281684718440 0.997081498845391 0.742201423695899 1 1 1 - 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29 -0.000306527526677 0.001507696468536 0.002345789530182 - 29 -0.000458263739152 0.000097738582596 0.001081771473480 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 - 29 0.1661379696E+03 -0.1678635845E+04 0.1899903072E+02 - 29 0.1661784406E+03 -0.1678500323E+04 0.1900009509E+02 - 29 0.1661754221E+03 -0.1678447002E+04 0.1900020228E+02 - 29 0.1661935516E+03 -0.1678351191E+04 0.1900102117E+02 - 29 0.1662105953E+03 -0.1678342186E+04 0.1900054419E+02 - 29 0.1662071174E+03 -0.1678277907E+04 0.1900137502E+02 - 29 0.1661484137E+03 -0.1678602141E+04 0.1900051673E+02 - 29 0.1661505313E+03 -0.1678692565E+04 0.1899761530E+02 - 29 0.1661734490E+03 -0.1678503805E+04 0.1899937962E+02 - 29 0.1661428656E+03 -0.1678816785E+04 0.1899665873E+02 - 29 0.1662156996E+03 -0.1678242943E+04 0.1900179811E+02 - 29 0.1661653253E+03 -0.1678553458E+04 0.1899991216E+02 - 29 0.1661844716E+03 -0.1678343885E+04 0.1900080448E+02 - 29 0.1661804701E+03 -0.1678312127E+04 0.1900111094E+02 - 29 0.1661734857E+03 -0.1678482518E+04 0.1899937488E+02 - 29 0.1662294239E+03 -0.1678275485E+04 0.1900182724E+02 - 29 0.1661959972E+03 -0.1678400486E+04 0.1900053918E+02 - 29 0.1661268836E+03 -0.1678622705E+04 0.1900072018E+02 - 29 0.1661465309E+03 -0.1678647786E+04 0.1899834597E+02 - 29 0.1662016592E+03 -0.1678344545E+04 0.1899977232E+02 - 29 0.1661809905E+03 -0.1678382636E+04 0.1900001022E+02 - 29 0.1661775622E+03 -0.1678599647E+04 0.1899800798E+02 - 29 0.1661309343E+03 -0.1678777290E+04 0.1899813152E+02 - 29 0.1661542953E+03 -0.1678423142E+04 0.1900091587E+02 - 29 0.1661378863E+03 -0.1678810400E+04 0.1899631180E+02 - 29 0.1662033880E+03 -0.1678302455E+04 0.1900119083E+02 - 29 0.1662313180E+03 -0.1678202202E+04 0.1900162143E+02 - 29 0.1661648879E+03 -0.1678617658E+04 0.1899813392E+02 - 29 0.1661805646E+03 -0.1678247408E+04 0.1900252558E+02 - 29 0.1661303484E+03 -0.1678665105E+04 0.1899793863E+02 - 29 0.1662003660E+03 -0.1678322224E+04 0.1900053438E+02 - 29 0.1661375052E+03 -0.1678640793E+04 0.1899912215E+02 - 29 0.1661684734E+03 -0.1678487063E+04 0.1900064369E+02 - 29 0.1661657814E+03 -0.1678378700E+04 0.1900208333E+02 - 29 0.1661701680E+03 -0.1678423206E+04 0.1899956286E+02 - 29 0.1661859355E+03 -0.1678406513E+04 0.1899939788E+02 - 29 0.1662131471E+03 -0.1678440114E+04 0.1899898080E+02 - 29 0.1662607802E+03 -0.1678214881E+04 0.1900170489E+02 - 29 0.1661924404E+03 -0.1678345404E+04 0.1900009281E+02 - 29 0.1661599490E+03 -0.1678420750E+04 0.1900069355E+02 - 29 0.1661605840E+03 -0.1678524339E+04 0.1900110650E+02 - 29 0.1662034348E+03 -0.1678331345E+04 0.1900034495E+02 - 29 0.1661735162E+03 -0.1678473412E+04 0.1899901414E+02 - 29 0.1662071633E+03 -0.1678287862E+04 0.1900149679E+02 - 29 0.1661716532E+03 -0.1678495558E+04 0.1899928757E+02 - 29 0.1661977920E+03 -0.1678364658E+04 0.1900084238E+02 - 29 0.1661629990E+03 -0.1678475415E+04 0.1900013391E+02 - 29 0.1661472986E+03 -0.1678624524E+04 0.1899870264E+02 - 29 0.1662375340E+03 -0.1678112945E+04 0.1900142330E+02 - 29 0.1661781687E+03 -0.1678459435E+04 0.1899947931E+02 - 29 0.1661922848E+03 -0.1678429652E+04 0.1899844732E+02 - 29 0.1662074788E+03 -0.1678237223E+04 0.1900165525E+02 - 29 0.1661653072E+03 -0.1678373129E+04 0.1900011685E+02 - 29 0.1661186443E+03 -0.1678639000E+04 0.1899881234E+02 - 29 0.1661514407E+03 -0.1678490379E+04 0.1900001303E+02 - 29 0.1661897589E+03 -0.1678309142E+04 0.1900127457E+02 - 29 0.1662135576E+03 -0.1678210115E+04 0.1900127386E+02 - 29 0.1661456432E+03 -0.1678489200E+04 0.1899947129E+02 - 29 0.1661540474E+03 -0.1678676175E+04 0.1899881005E+02 - 29 0.1661338334E+03 -0.1678531018E+04 0.1900063818E+02 - 29 0.1661891628E+03 -0.1678427395E+04 0.1899962179E+02 - 29 0.1661553265E+03 -0.1678495901E+04 0.1899901152E+02 - 29 0.1661859613E+03 -0.1678354627E+04 0.1900169587E+02 - 29 0.1661939165E+03 -0.1678485034E+04 0.1899900734E+02 - 29 0.1661588395E+03 -0.1678519681E+04 0.1899957203E+02 - 29 0.1661975222E+03 -0.1678337963E+04 0.1899994198E+02 - 29 0.1661790502E+03 -0.1678246803E+04 0.1900244014E+02 - 29 0.1661804574E+03 -0.1678441445E+04 0.1899939320E+02 - 29 0.1661366651E+03 -0.1678734084E+04 0.1899795136E+02 - 29 0.1662027382E+03 -0.1678268119E+04 0.1900201753E+02 - 29 0.1661948465E+03 -0.1678448398E+04 0.1899899661E+02 - 29 0.1661773489E+03 -0.1678487622E+04 0.1899971834E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.2900000000E+02, Etot,Ep,Ek (eV) = -0.3576800907E+06 -0.3576811035E+06 0.1012803098E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.2900000000E+02 0.10882E+03 0.30000E+03 0.21669E+03 0.10000E+03 0.62839E+04 - TOTAL MOMENTUM - 0.66901E+00 -0.62609E+00 0.28420E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9935607484E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731857E+03 -0.715612E+00 -0.151065E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.715594E+00 0.731832E+03 -0.264567E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.151080E+00 -0.264567E+00 0.732276E+03 - Pressure Internal(Hartree/bohr^3) - -0.4662581211E-02 0.4559029435E-05 0.9624684935E-06 - 0.4559029435E-05 -0.4662425055E-02 0.1685529041E-05 - 0.9624684935E-06 0.1685529041E-05 -0.4665254605E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997915692220745 0.998869605206062 0.005255413070041 1 1 1 - 29 0.163959344808811 0.172482359354376 0.993763573272110 1 1 1 - 29 0.160919441298730 0.996042487133386 0.250097140021438 1 1 1 - 29 0.004788436965477 0.163155829983707 0.257160508636844 1 1 1 - 29 0.993978509432761 0.001474938025153 0.489495409835644 1 1 1 - 29 0.162984407689639 0.162680689326899 0.496934307152881 1 1 1 - 29 0.171368861848100 0.996987521338367 0.742047330391757 1 1 1 - 29 0.003092629668019 0.167582343775665 0.741290350585774 1 1 1 - 29 0.997802761702951 0.328211786443598 0.002667915093252 1 1 1 - 29 0.159755080224379 0.493870648441839 0.009256152332377 1 1 1 - 29 0.172302801531924 0.333879907791064 0.260746292281873 1 1 1 - 29 0.003302884255683 0.505141093827933 0.253516672872820 1 1 1 - 29 0.001000272628091 0.334542976093670 0.507525732918473 1 1 1 - 29 0.163776470044389 0.497443444172408 0.507863267565328 1 1 1 - 29 0.173496671664713 0.334242108672918 0.744708851180697 1 1 1 - 29 0.994329017980442 0.493509420456832 0.751066112455376 1 1 1 - 29 0.998671812806589 0.672683161351064 0.995462165710660 1 1 1 - 29 0.163290893050565 0.829059098984379 0.996767901872392 1 1 1 - 29 0.169636914450855 0.665974143117821 0.259320985107105 1 1 1 - 29 0.996598962621273 0.831707517173394 0.255462460554144 1 1 1 - 29 0.997559275026366 0.664303903891985 0.505797551132021 1 1 1 - 29 0.173393555037706 0.834195646661281 0.497802357220716 1 1 1 - 29 0.159888242364692 0.663533323384871 0.757744393521667 1 1 1 - 29 0.998419171428554 0.837645580779106 0.741414933136813 1 1 1 - 29 0.336032168667235 0.006480933542762 0.004650547026787 1 1 1 - 29 0.505128844083179 0.161956377047810 0.988660002071811 1 1 1 - 29 0.504744630865583 0.994694427756161 0.242868363167572 1 1 1 - 29 0.327854112154083 0.169058322651216 0.256837812893715 1 1 1 - 29 0.335936433945145 0.000632362030240 0.500509498586983 1 1 1 - 29 0.506374989129616 0.170421712524095 0.495874259640676 1 1 1 - 29 0.505514191371344 0.996272834531782 0.740481544965478 1 1 1 - 29 0.335549981512623 0.161001326111759 0.752460010226960 1 1 1 - 29 0.328648407733821 0.325879824947019 0.009222819882787 1 1 1 - 29 0.501042600738508 0.496971277089382 0.006311891818839 1 1 1 - 29 0.503323533070301 0.332300002938416 0.239725043248508 1 1 1 - 29 0.332335033468936 0.501232801025992 0.255602588459102 1 1 1 - 29 0.336984738045831 0.338447852959269 0.495455531414051 1 1 1 - 29 0.495627451658786 0.493365722798599 0.506961799601674 1 1 1 - 29 0.503691260299107 0.337405821256513 0.752938069975805 1 1 1 - 29 0.337473581728353 0.498120939710988 0.758669499472349 1 1 1 - 29 0.338487228222243 0.671330080035401 0.009880472562400 1 1 1 - 29 0.503156911719480 0.833203238386543 0.009664658181771 1 1 1 - 29 0.496169199087703 0.667982248469428 0.255181916166163 1 1 1 - 29 0.335097205978458 0.836420727748180 0.259398997292317 1 1 1 - 29 0.337432334876065 0.661740618759216 0.506974452695539 1 1 1 - 29 0.496821596653725 0.837396046839725 0.495685353105423 1 1 1 - 29 0.494951567581578 0.662076472467029 0.758268943720491 1 1 1 - 29 0.339352118810661 0.834358646724204 0.753051629228974 1 1 1 - 29 0.662045819375715 0.001320307987548 0.990910475217179 1 1 1 - 29 0.833290401562569 0.164595367058500 0.005623068736540 1 1 1 - 29 0.830050185914021 0.003360680067030 0.241068401627218 1 1 1 - 29 0.660146473741202 0.166823928475951 0.246827911463818 1 1 1 - 29 0.670176526157539 0.003425625055166 0.496085481064569 1 1 1 - 29 0.831590420433326 0.167185182291393 0.500829330678010 1 1 1 - 29 0.826604047966997 0.994362108716949 0.746061131280244 1 1 1 - 29 0.668009814407838 0.172557166710789 0.757083337229144 1 1 1 - 29 0.671674587292389 0.329199104593782 0.001559672721381 1 1 1 - 29 0.839764154713500 0.498610585264672 0.005583102360015 1 1 1 - 29 0.826298065077623 0.328777209047332 0.245320382256335 1 1 1 - 29 0.662458971088386 0.503253706087296 0.243419133909004 1 1 1 - 29 0.661467931739151 0.338032933828469 0.509370389083844 1 1 1 - 29 0.836212102973830 0.499087986598634 0.494960567716320 1 1 1 - 29 0.837096084761884 0.338539936567245 0.752683807553773 1 1 1 - 29 0.664788330424040 0.504466602712947 0.741346364178192 1 1 1 - 29 0.671852261717663 0.665952665154679 0.992810236678882 1 1 1 - 29 0.834293553544353 0.835102967984387 0.007696605641462 1 1 1 - 29 0.831727765461755 0.671797618443374 0.247791435248350 1 1 1 - 29 0.662173759293094 0.837979160234699 0.255959124559710 1 1 1 - 29 0.672419423577193 0.662560655416243 0.497291131536391 1 1 1 - 29 0.838037972774922 0.826962551789893 0.499031781500728 1 1 1 - 29 0.831751279444749 0.670079329614346 0.756230761434282 1 1 1 - 29 0.667385444035429 0.837408855446643 0.757081265985059 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.002084307779256 -0.001130394793938 0.005255413070041 1 1 1 - 29 0.163959344808811 0.172482359354376 -0.006236426727891 1 1 1 - 29 0.160919441298730 -0.003957512866614 0.250097140021438 1 1 1 - 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29 -0.003401037378728 0.831707517173394 0.255462460554144 1 1 1 - 29 -0.002440724973633 0.664303903891985 0.505797551132021 1 1 1 - 29 0.173393555037706 0.834195646661281 0.497802357220716 1 1 1 - 29 0.159888242364692 0.663533323384871 0.757744393521667 1 1 1 - 29 -0.001580828571446 0.837645580779106 0.741414933136813 1 1 1 - 29 0.336032168667235 0.006480933542762 0.004650547026787 1 1 1 - 29 0.505128844083180 0.161956377047809 -0.011339997928189 1 1 1 - 29 0.504744630865583 -0.005305572243839 0.242868363167572 1 1 1 - 29 0.327854112154084 0.169058322651216 0.256837812893715 1 1 1 - 29 0.335936433945145 0.000632362030241 0.500509498586983 1 1 1 - 29 0.506374989129615 0.170421712524094 0.495874259640676 1 1 1 - 29 0.505514191371344 -0.003727165468219 0.740481544965478 1 1 1 - 29 0.335549981512623 0.161001326111759 0.752460010226961 1 1 1 - 29 0.328648407733821 0.325879824947018 0.009222819882787 1 1 1 - 29 0.501042600738509 0.496971277089382 0.006311891818840 1 1 1 - 29 0.503323533070302 0.332300002938417 0.239725043248509 1 1 1 - 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29 0.662173759293094 0.837979160234699 0.255959124559710 1 1 1 - 29 0.672419423577193 0.662560655416243 0.497291131536391 1 1 1 - 29 0.838037972774921 0.826962551789893 0.499031781500728 1 1 1 - 29 0.831751279444748 0.670079329614346 0.756230761434282 1 1 1 - 29 0.667385444035429 0.837408855446642 0.757081265985059 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.263891200951886 -0.123752387295555 0.588324015719378 - 29 0.020279022982802 0.683212442329823 -0.283674449765573 - 29 -0.609888217352464 -0.099378049163986 0.214286656836842 - 29 0.454979934613610 -0.612358271472678 0.463029624320836 - 29 -0.127083727979968 0.302560764150549 -0.627817569437284 - 29 -0.491461834516796 -0.180166190519900 -0.374415681427117 - 29 0.428809042871993 -0.141543002123513 -0.509835578108984 - 29 0.361388716871291 0.360440711617319 -0.472029743683843 - 29 -0.193500181383621 -0.122352760195963 -0.172061128459451 - 29 -0.458477141143901 -0.354292172370342 0.408268459301948 - 29 0.807960065093512 0.004768166014790 0.223869876779143 - 29 0.290561225474943 0.382380688680354 0.014268650522082 - 29 0.135103286725947 0.201456291850400 0.696483069186977 - 29 -0.295093853856620 -0.411726449950607 0.050376444581642 - 29 0.254425834323069 0.179096980194563 -0.258519106701709 - 29 -0.536194458632041 -0.611594705367389 -0.233078235030175 - 29 0.025835903677983 0.459295911076683 -0.354303343374268 - 29 -0.371604510813093 -0.465961197111053 -0.230324521759056 - 29 0.146899454805871 -0.163425483639616 0.293449114101996 - 29 -0.439598943725211 0.077006823302128 0.169125274414275 - 29 -0.313278876839810 -0.081057250430633 0.057139320117581 - 29 0.484599577862039 0.281596396361486 -0.364273850871618 - 29 -0.608352237221699 0.037889933893976 0.304172107793373 - 29 -0.223871925173820 0.010686846145627 -0.306398034540695 - 29 0.321497030154565 0.546286544447400 0.048319156668291 - 29 0.555009324208741 -0.459004293591772 -0.437316044700427 - 29 0.494884110446694 -0.866874560783619 -0.470497877495466 - 29 -0.539997914524123 0.491214599156423 0.123705982557292 - 29 -0.037034103473165 -0.297941046318545 0.206013726633691 - 29 0.562247298804880 0.236957745639385 -0.275365328294007 - 29 0.312203621933773 -0.384135307473226 -0.245127641951544 - 29 -0.054007871114228 -0.516552908495345 0.412404264789834 - 29 -0.526325064215488 -0.512822072648244 0.470654616369384 - 29 0.111172250468832 -0.222330189412975 0.226428605358708 - 29 0.304405735745395 0.026791250378847 -0.397491521572121 - 29 -0.091195378597625 0.071464454398647 0.374214129746811 - 29 0.040686550938368 0.649609407077684 -0.461424004565362 - 29 -0.437264185191442 -0.706826690514066 0.563659664224518 - 29 0.472636344012632 0.489362252025691 -0.363663027578315 - 29 0.616496231461288 -0.063331470277138 -0.229119309852634 - 29 0.604944501528300 0.343422382567943 0.264760947323483 - 29 0.224671642203965 0.128630805177647 0.587765037469501 - 29 -0.508810273186052 0.195295917852779 -0.066665206126486 - 29 0.280802129546834 0.114923536761009 0.623289599642624 - 29 0.426078675992156 -0.288795435215002 -0.094401176313241 - 29 -0.523074987175191 0.526481683074141 -0.474289878913171 - 29 -0.605477062810074 -0.474073640950887 0.247862029347968 - 29 0.335216380863870 0.135324898147693 -0.134089124723990 - 29 -0.536744827690094 0.111223729278947 -0.442746369005188 - 29 -0.190023739733679 0.067259685305219 0.540953295442272 - 29 0.060219828882783 0.198169306287885 -0.498138145727360 - 29 -0.469936191512241 0.118792334731385 -0.078635208754940 - 29 0.138814620809230 0.215231506474943 -0.125299885980979 - 29 0.087376333501592 -0.288262557223037 0.011404316077697 - 29 -0.638159407129033 -0.586748801647911 -0.171466516705716 - 29 -0.256676266808818 0.354221221442085 0.636615368984532 - 29 0.272541161041696 -0.641260521358629 0.293414664615549 - 29 0.441037777040305 -0.213846769072997 0.013551369867742 - 29 -0.522189467817445 -0.313224494358037 -0.634614697577913 - 29 -0.390142706092661 0.211142431397843 -0.369597924460232 - 29 -0.679890950981040 0.210519843550855 0.633410540020540 - 29 0.320263322427144 0.047296616953876 0.075967192521406 - 29 0.566467638122037 0.550134792061554 0.089239246943377 - 29 -0.374865254010881 0.221852958225413 -0.659246432841648 - 29 0.488198091216988 -0.041226408406171 -0.464521069036429 - 29 0.253560618772476 -0.112714030189573 0.364070035249952 - 29 -0.047234382062507 0.532034783898934 0.034302240022640 - 29 -0.658956186778674 0.536472622227059 0.176390910972093 - 29 0.647532705305191 -0.408727771481409 -0.124462158753429 - 29 0.702538395854761 -0.550197177547715 -0.019013312741855 - 29 -0.239617301819031 0.280639623731510 0.265032178003529 - 29 0.211495875526949 0.724914351789645 0.611233642738429 - Velocity (bohr/fs) - 29 -0.000453915637802 -0.000272071409102 -0.000157328254850 - 29 -0.002765702115894 0.001705242693268 -0.002274987329667 - 29 -0.001904678489328 -0.003095077557220 -0.001261075069592 - 29 0.002030414396341 0.000266712967730 0.001914630300062 - 29 -0.004741809632075 -0.000407709859336 -0.002885218786156 - 29 -0.000612261632625 -0.002505433648554 0.000092720139700 - 29 0.001811041352891 -0.002000531104311 -0.002133436332007 - 29 0.000862578057770 -0.001229833039923 -0.002729011895983 - 29 -0.000763492051998 -0.004127849515698 0.002637385072486 - 29 -0.003798065140390 -0.003539987063768 0.003367004840757 - 29 0.000684521949572 0.000460786950317 0.005354495994934 - 29 0.001334787760769 0.002477173764146 0.001995345984845 - 29 0.000124451415880 0.000039851554529 0.000608021629791 - 29 -0.001161326208167 -0.000111792382651 0.004543707230699 - 29 0.005009048257260 0.000039769313368 -0.001905392440717 - 29 -0.002371435356805 -0.002600799960671 0.001893491605394 - 29 -0.001300250197285 0.002982290639327 -0.000890340821988 - 29 -0.000996507658994 -0.001369248992619 -0.000665951458244 - 29 0.001917190605251 0.000299069645797 0.004076298007655 - 29 -0.000782971966345 -0.001953761767716 0.002505863920744 - 29 -0.000461971747326 -0.001715443740410 0.003162721606174 - 29 0.003436329424874 -0.000791485684097 0.000478758706342 - 29 -0.002867908715818 -0.003057864083796 0.002996528415355 - 29 -0.000286363862789 0.004057631942868 -0.003761255115960 - 29 0.000726780575847 0.002924902122061 0.002654013133731 - 29 0.001592565871541 -0.001865205363136 -0.004458644525216 - 29 0.001596981301091 -0.000099279747920 -0.001892383221977 - 29 -0.001926745586743 -0.000580342584945 0.003530651831458 - 29 0.002612780183020 0.002401286801498 -0.000895077968529 - 29 0.002697380024554 0.002075023822757 -0.001173104015826 - 29 0.003309500093068 -0.001505506124643 -0.004571971958319 - 29 0.002410262343018 -0.002321612672328 -0.000861612580751 - 29 -0.001303999907660 -0.003995735338554 0.002949487762680 - 29 0.000393906246241 -0.001793774187810 0.002658645323035 - 29 0.001393615006053 -0.001057995625591 -0.004308637355820 - 29 -0.000354008946528 0.000815164137149 0.001404681177822 - 29 0.003065869253382 0.001086438548994 -0.000289191029442 - 29 -0.001646626600660 -0.002282324856531 0.001008414404376 - 29 0.000695646821722 0.001026891944436 0.003854396388192 - 29 0.000383067782578 -0.001389513703016 0.006572259184920 - 29 0.001376171542211 0.002378863261561 0.004514762668615 - 29 0.001639287750174 -0.000805925422313 0.002668298553791 - 29 -0.000654164633137 0.000080894138263 0.003459848455326 - 29 -0.000098790142375 0.002289592913721 0.002362046488117 - 29 0.001445725345141 -0.003049147703666 0.004708075147177 - 29 0.000033570791981 0.000823238576924 0.000065416375890 - 29 -0.001260624207479 -0.001445217592225 0.003525555347437 - 29 0.003710428057620 0.000058778497682 0.002608701770034 - 29 -0.001337315681394 0.000649509157459 -0.003139244216898 - 29 0.001056118289712 -0.002347045871813 0.000496346243002 - 29 -0.003551192602502 0.001928027168219 -0.002855052466177 - 29 -0.003588530228764 -0.000535551706117 -0.001305037515088 - 29 0.002601335287544 0.001975008056415 -0.001718026874762 - 29 -0.002186645285189 0.002033930485444 0.000484841405173 - 29 -0.002684381798637 -0.001958266582263 -0.001430946730625 - 29 0.002656916709269 0.003567028957627 0.001043844514480 - 29 0.003133102986378 -0.000350155194181 -0.000757393171477 - 29 0.003481144650901 -0.000043835115202 0.003150564185843 - 29 -0.003499702527214 -0.002454214803339 0.000661068789747 - 29 -0.001873649420602 0.001904428514546 -0.002071758962698 - 29 -0.001011351805955 0.003140494331980 0.002303921773152 - 29 0.000941441065325 -0.001102288385862 -0.003581964790791 - 29 0.000341823210372 0.001831352466371 0.001174525999050 - 29 0.000360908677244 0.002865081018345 -0.001683446959085 - 29 0.002152661268467 -0.000395530041558 -0.001891008186867 - 29 -0.000452354448749 0.002203996224344 0.002887844306145 - 29 -0.001249566461152 0.001931630106833 -0.001601668101718 - 29 -0.000579765897891 0.001406092767513 0.002712841026261 - 29 0.001590977509780 -0.001479349995748 -0.000908348303029 - 29 0.000619148608385 -0.002785451843931 -0.000592350126959 - 29 -0.000264647760480 0.001568176161486 0.002492365319824 - 29 -0.000565846260312 -0.000109814254543 0.001002589347205 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 - 29 0.1661379205E+03 -0.1678636266E+04 0.1899899628E+02 - 29 0.1661792589E+03 -0.1678503588E+04 0.1900008630E+02 - 29 0.1661755285E+03 -0.1678444098E+04 0.1900018616E+02 - 29 0.1661942129E+03 -0.1678352916E+04 0.1900107323E+02 - 29 0.1662114117E+03 -0.1678349143E+04 0.1900059793E+02 - 29 0.1662085083E+03 -0.1678276958E+04 0.1900145484E+02 - 29 0.1661486233E+03 -0.1678603987E+04 0.1900054898E+02 - 29 0.1661510082E+03 -0.1678700365E+04 0.1899756730E+02 - 29 0.1661742214E+03 -0.1678504235E+04 0.1899935980E+02 - 29 0.1661434654E+03 -0.1678828630E+04 0.1899659301E+02 - 29 0.1662164487E+03 -0.1678239538E+04 0.1900180442E+02 - 29 0.1661666185E+03 -0.1678551982E+04 0.1899992136E+02 - 29 0.1661847649E+03 -0.1678343303E+04 0.1900083513E+02 - 29 0.1661813877E+03 -0.1678308832E+04 0.1900115021E+02 - 29 0.1661740574E+03 -0.1678477728E+04 0.1899930002E+02 - 29 0.1662307695E+03 -0.1678275995E+04 0.1900187776E+02 - 29 0.1661972764E+03 -0.1678403134E+04 0.1900058061E+02 - 29 0.1661267364E+03 -0.1678620637E+04 0.1900073321E+02 - 29 0.1661467671E+03 -0.1678648212E+04 0.1899830378E+02 - 29 0.1662023956E+03 -0.1678343232E+04 0.1899975587E+02 - 29 0.1661816853E+03 -0.1678381151E+04 0.1900001140E+02 - 29 0.1661785482E+03 -0.1678602384E+04 0.1899797422E+02 - 29 0.1661315906E+03 -0.1678786047E+04 0.1899813106E+02 - 29 0.1661543694E+03 -0.1678424093E+04 0.1900093097E+02 - 29 0.1661382361E+03 -0.1678819122E+04 0.1899623151E+02 - 29 0.1662049022E+03 -0.1678296242E+04 0.1900121245E+02 - 29 0.1662328105E+03 -0.1678198099E+04 0.1900161813E+02 - 29 0.1661661037E+03 -0.1678621625E+04 0.1899812439E+02 - 29 0.1661811286E+03 -0.1678237700E+04 0.1900258988E+02 - 29 0.1661306269E+03 -0.1678666284E+04 0.1899788593E+02 - 29 0.1662015900E+03 -0.1678315326E+04 0.1900051726E+02 - 29 0.1661375239E+03 -0.1678642802E+04 0.1899914181E+02 - 29 0.1661687943E+03 -0.1678490418E+04 0.1900065425E+02 - 29 0.1661671892E+03 -0.1678374359E+04 0.1900215646E+02 - 29 0.1661708236E+03 -0.1678419140E+04 0.1899950385E+02 - 29 0.1661861530E+03 -0.1678403310E+04 0.1899936521E+02 - 29 0.1662148464E+03 -0.1678439174E+04 0.1899894449E+02 - 29 0.1662624861E+03 -0.1678219924E+04 0.1900174738E+02 - 29 0.1661925910E+03 -0.1678340537E+04 0.1900002592E+02 - 29 0.1661601889E+03 -0.1678417397E+04 0.1900066930E+02 - 29 0.1661612561E+03 -0.1678524112E+04 0.1900112333E+02 - 29 0.1662040284E+03 -0.1678330959E+04 0.1900033230E+02 - 29 0.1661738155E+03 -0.1678467657E+04 0.1899896874E+02 - 29 0.1662084187E+03 -0.1678287299E+04 0.1900153297E+02 - 29 0.1661721771E+03 -0.1678503374E+04 0.1899931322E+02 - 29 0.1661986925E+03 -0.1678360817E+04 0.1900082689E+02 - 29 0.1661636967E+03 -0.1678474202E+04 0.1900014502E+02 - 29 0.1661469656E+03 -0.1678624471E+04 0.1899862341E+02 - 29 0.1662390200E+03 -0.1678104775E+04 0.1900143786E+02 - 29 0.1661791069E+03 -0.1678456769E+04 0.1899947712E+02 - 29 0.1661937355E+03 -0.1678434849E+04 0.1899848471E+02 - 29 0.1662089451E+03 -0.1678230702E+04 0.1900168604E+02 - 29 0.1661665602E+03 -0.1678372306E+04 0.1900013203E+02 - 29 0.1661184420E+03 -0.1678636439E+04 0.1899881460E+02 - 29 0.1661521730E+03 -0.1678488703E+04 0.1900000789E+02 - 29 0.1661909495E+03 -0.1678304234E+04 0.1900130910E+02 - 29 0.1662148361E+03 -0.1678203545E+04 0.1900126378E+02 - 29 0.1661457131E+03 -0.1678492558E+04 0.1899949860E+02 - 29 0.1661546916E+03 -0.1678675892E+04 0.1899876710E+02 - 29 0.1661341072E+03 -0.1678526468E+04 0.1900064676E+02 - 29 0.1661901171E+03 -0.1678432273E+04 0.1899964521E+02 - 29 0.1661553335E+03 -0.1678495385E+04 0.1899897977E+02 - 29 0.1661865014E+03 -0.1678347067E+04 0.1900172817E+02 - 29 0.1661948405E+03 -0.1678487609E+04 0.1899898208E+02 - 29 0.1661599769E+03 -0.1678518632E+04 0.1899958392E+02 - 29 0.1661984377E+03 -0.1678337147E+04 0.1899993802E+02 - 29 0.1661799762E+03 -0.1678238325E+04 0.1900249549E+02 - 29 0.1661813261E+03 -0.1678440849E+04 0.1899940694E+02 - 29 0.1661372281E+03 -0.1678734230E+04 0.1899793058E+02 - 29 0.1662041591E+03 -0.1678260503E+04 0.1900206676E+02 - 29 0.1661956204E+03 -0.1678443305E+04 0.1899894875E+02 - 29 0.1661782412E+03 -0.1678483844E+04 0.1899969572E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3000000000E+02, Etot,Ep,Ek (eV) = -0.3576798715E+06 -0.3576810466E+06 0.1175041485E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3000000000E+02 0.12626E+03 0.30000E+03 0.21367E+03 0.10000E+03 0.64102E+04 - TOTAL MOMENTUM - 0.73887E+00 -0.69161E+00 0.31401E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1065009543E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731719E+03 -0.742003E+00 -0.147554E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.742026E+00 0.731682E+03 -0.273167E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.147561E+00 -0.273158E+00 0.732164E+03 - Pressure Internal(Hartree/bohr^3) - -0.4661705975E-02 0.4727296368E-05 0.9400751565E-06 - 0.4727296368E-05 -0.4661468574E-02 0.1740287871E-05 - 0.9400751565E-06 0.1740287871E-05 -0.4664541026E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997894327610739 0.998856558986515 0.005237179832823 1 1 1 - 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29 -0.001192302151765 0.000001149403192 0.005001891767130 - 29 0.005453581782154 -0.000011357606083 -0.002025419981987 - 29 -0.002456406599678 -0.002687326448979 0.002161531247802 - 29 -0.001443642762813 0.003154478416139 -0.000875577763913 - 29 -0.000988070450487 -0.001370991755121 -0.000665857835213 - 29 0.002072698459814 0.000379573405899 0.004412638308474 - 29 -0.000731402566794 -0.002180526963480 0.002715366069372 - 29 -0.000415762097360 -0.001869602361711 0.003475407454171 - 29 0.003648350938011 -0.000959002981045 0.000639879360291 - 29 -0.002982799528869 -0.003387931714953 0.003217393535529 - 29 -0.000248039675985 0.004476044026722 -0.004059509116823 - 29 0.000704988928418 0.003064484119074 0.002915617646123 - 29 0.001591035630711 -0.001920677545936 -0.004791500867136 - 29 0.001613901171227 0.000152562860378 -0.001946871965284 - 29 -0.001964388662207 -0.000789108573438 0.003860827239153 - 29 0.002896210138724 0.002740770699709 -0.001050264446386 - 29 0.002808974336155 0.002220191382542 -0.001211150543618 - 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29 0.003995593886989 0.000024542063039 0.002921282268774 - 29 -0.001314404330208 0.000683273867210 -0.003332640386927 - 29 0.001223439184861 -0.002611761959964 0.000384111625532 - 29 -0.003938514386102 0.002069522098571 -0.003001402079548 - 29 -0.003819384691794 -0.000627024781212 -0.001418313741764 - 29 0.002829922739059 0.002115690964097 -0.001859031163316 - 29 -0.002440574697992 0.002333352093518 0.000531745366598 - 29 -0.002771419791881 -0.001984846079509 -0.001528344296774 - 29 0.003011240537650 0.003831342599115 0.000959288369746 - 29 0.003377464067028 -0.000192375642145 -0.000924587297614 - 29 0.003710689542037 0.000015741902932 0.003475702881664 - 29 -0.003707059697159 -0.002615591394017 0.000921626253805 - 29 -0.001950233311946 0.002038667267338 -0.002175434405733 - 29 -0.000911618503298 0.003404657376711 0.002352612240298 - 29 0.000942386050765 -0.001231397843822 -0.003978016016680 - 29 0.000206494677616 0.001855846826616 0.001269996803901 - 29 0.000512004442966 0.003096499821435 -0.001659241660122 - 29 0.002229009689962 -0.000424328519314 -0.001947131843528 - 29 -0.000576529517973 0.002468054799500 0.003077888110239 - 29 -0.001365304212711 0.001971334149133 -0.001778650351694 - 29 -0.000440977194533 0.001389890829714 0.002941958822028 - 29 0.001561243401809 -0.001510174635488 -0.000965288031414 - 29 0.000470397861156 -0.002909646962837 -0.000647985578557 - 29 -0.000219021934482 0.001646909230253 0.002671390291629 - 29 -0.000688576478451 -0.000341382833501 0.000921843459092 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459034E+06 - 29 0.1661379991E+03 -0.1678643645E+04 0.1899896670E+02 - 29 0.1661801989E+03 -0.1678510334E+04 0.1900009016E+02 - 29 0.1661756218E+03 -0.1678447466E+04 0.1900018749E+02 - 29 0.1661947040E+03 -0.1678352168E+04 0.1900109896E+02 - 29 0.1662119496E+03 -0.1678348325E+04 0.1900061270E+02 - 29 0.1662097563E+03 -0.1678268419E+04 0.1900146353E+02 - 29 0.1661489773E+03 -0.1678613312E+04 0.1900061839E+02 - 29 0.1661513607E+03 -0.1678704139E+04 0.1899746634E+02 - 29 0.1661749227E+03 -0.1678497028E+04 0.1899927917E+02 - 29 0.1661438393E+03 -0.1678828196E+04 0.1899649729E+02 - 29 0.1662170967E+03 -0.1678237423E+04 0.1900183657E+02 - 29 0.1661679510E+03 -0.1678548387E+04 0.1899990157E+02 - 29 0.1661848512E+03 -0.1678338935E+04 0.1900080589E+02 - 29 0.1661823376E+03 -0.1678301562E+04 0.1900114817E+02 - 29 0.1661749187E+03 -0.1678482015E+04 0.1899927907E+02 - 29 0.1662320281E+03 -0.1678278973E+04 0.1900194456E+02 - 29 0.1661983448E+03 -0.1678398203E+04 0.1900055344E+02 - 29 0.1661267582E+03 -0.1678626949E+04 0.1900078861E+02 - 29 0.1661470525E+03 -0.1678646201E+04 0.1899822978E+02 - 29 0.1662032646E+03 -0.1678348942E+04 0.1899972923E+02 - 29 0.1661823217E+03 -0.1678379729E+04 0.1899997468E+02 - 29 0.1661796050E+03 -0.1678608518E+04 0.1899794406E+02 - 29 0.1661322990E+03 -0.1678792547E+04 0.1899814735E+02 - 29 0.1661541424E+03 -0.1678412503E+04 0.1900085594E+02 - 29 0.1661386544E+03 -0.1678832483E+04 0.1899617750E+02 - 29 0.1662062585E+03 -0.1678284074E+04 0.1900124654E+02 - 29 0.1662342169E+03 -0.1678197684E+04 0.1900166073E+02 - 29 0.1661673439E+03 -0.1678623918E+04 0.1899810407E+02 - 29 0.1661818480E+03 -0.1678233701E+04 0.1900263568E+02 - 29 0.1661309259E+03 -0.1678668336E+04 0.1899784589E+02 - 29 0.1662029452E+03 -0.1678313799E+04 0.1900055047E+02 - 29 0.1661373491E+03 -0.1678638358E+04 0.1899912423E+02 - 29 0.1661689456E+03 -0.1678486717E+04 0.1900067732E+02 - 29 0.1661686467E+03 -0.1678365627E+04 0.1900219172E+02 - 29 0.1661716103E+03 -0.1678420304E+04 0.1899949375E+02 - 29 0.1661865567E+03 -0.1678408028E+04 0.1899933493E+02 - 29 0.1662167273E+03 -0.1678445259E+04 0.1899893939E+02 - 29 0.1662639726E+03 -0.1678220693E+04 0.1900177961E+02 - 29 0.1661928850E+03 -0.1678344197E+04 0.1900001229E+02 - 29 0.1661603722E+03 -0.1678414223E+04 0.1900065709E+02 - 29 0.1661617966E+03 -0.1678520996E+04 0.1900114802E+02 - 29 0.1662046787E+03 -0.1678337855E+04 0.1900034859E+02 - 29 0.1661742987E+03 -0.1678472199E+04 0.1899895970E+02 - 29 0.1662094539E+03 -0.1678281617E+04 0.1900152713E+02 - 29 0.1661726966E+03 -0.1678511493E+04 0.1899932345E+02 - 29 0.1661995769E+03 -0.1678360456E+04 0.1900082829E+02 - 29 0.1661645155E+03 -0.1678477056E+04 0.1900019834E+02 - 29 0.1661465408E+03 -0.1678624925E+04 0.1899853050E+02 - 29 0.1662405900E+03 -0.1678102699E+04 0.1900151086E+02 - 29 0.1661802689E+03 -0.1678459853E+04 0.1899946417E+02 - 29 0.1661950478E+03 -0.1678431220E+04 0.1899845830E+02 - 29 0.1662105416E+03 -0.1678226172E+04 0.1900172382E+02 - 29 0.1661679306E+03 -0.1678372839E+04 0.1900012670E+02 - 29 0.1661182466E+03 -0.1678630685E+04 0.1899874874E+02 - 29 0.1661528802E+03 -0.1678488929E+04 0.1900003322E+02 - 29 0.1661921823E+03 -0.1678305479E+04 0.1900138161E+02 - 29 0.1662161431E+03 -0.1678200668E+04 0.1900127776E+02 - 29 0.1661456042E+03 -0.1678490953E+04 0.1899947248E+02 - 29 0.1661553706E+03 -0.1678681002E+04 0.1899877194E+02 - 29 0.1661343865E+03 -0.1678521541E+04 0.1900065696E+02 - 29 0.1661908236E+03 -0.1678432368E+04 0.1899964373E+02 - 29 0.1661554532E+03 -0.1678501979E+04 0.1899893766E+02 - 29 0.1661873655E+03 -0.1678354628E+04 0.1900184185E+02 - 29 0.1661957320E+03 -0.1678490988E+04 0.1899896312E+02 - 29 0.1661612571E+03 -0.1678521734E+04 0.1899961427E+02 - 29 0.1661993521E+03 -0.1678338743E+04 0.1899990852E+02 - 29 0.1661809625E+03 -0.1678232540E+04 0.1900254451E+02 - 29 0.1661821593E+03 -0.1678443088E+04 0.1899942569E+02 - 29 0.1661378254E+03 -0.1678737732E+04 0.1899793606E+02 - 29 0.1662056671E+03 -0.1678258125E+04 0.1900214867E+02 - 29 0.1661966660E+03 -0.1678451248E+04 0.1899894283E+02 - 29 0.1661792238E+03 -0.1678486714E+04 0.1899971485E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3100000000E+02, Etot,Ep,Ek (eV) = -0.3576796015E+06 -0.3576809923E+06 0.1390799098E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3100000000E+02 0.14944E+03 0.30000E+03 0.21160E+03 0.10000E+03 0.65596E+04 - TOTAL MOMENTUM - 0.82200E+00 -0.76945E+00 0.34942E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1126924711E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731602E+03 -0.772980E+00 -0.148072E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.772974E+00 0.731559E+03 -0.280572E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.148030E+00 -0.280550E+00 0.732076E+03 - Pressure Internal(Hartree/bohr^3) - -0.4660959790E-02 0.4924553741E-05 0.9432180594E-06 - 0.4924553741E-05 -0.4660687796E-02 0.1787424827E-05 - 0.9432180594E-06 0.1787424827E-05 -0.4663981692E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997874571222794 0.998843897667029 0.005203991258368 1 1 1 - 29 0.163660776407470 0.172645895413870 0.993408372237884 1 1 1 - 29 0.160732152878949 0.995711900091259 0.249883900484797 1 1 1 - 29 0.004993774295940 0.163202560381725 0.257449526651898 1 1 1 - 29 0.993471240409133 0.001422149657917 0.489056693774511 1 1 1 - 29 0.162932920960496 0.162415947445064 0.496965941849554 1 1 1 - 29 0.171551441633959 0.996776123807009 0.741725089110349 1 1 1 - 29 0.003174874333481 0.167439182949105 0.740870083158075 1 1 1 - 29 0.997726111817952 0.327770591238788 0.003101852468915 1 1 1 - 29 0.159359289489606 0.493499523773132 0.009782425159192 1 1 1 - 29 0.172352773890084 0.333929432326528 0.261601954896961 1 1 1 - 29 0.003438208495054 0.505396810244953 0.253838664223705 1 1 1 - 29 0.001009689437716 0.334541323291973 0.507593312628988 1 1 1 - 29 0.163660108009470 0.497443556347744 0.508595502641323 1 1 1 - 29 0.174028910806304 0.334241000233960 0.744412346653314 1 1 1 - 29 0.994089286407278 0.493247152395306 0.751382542532472 1 1 1 - 29 0.998530921330943 0.672991020837075 0.995333988456863 1 1 1 - 29 0.163194462889727 0.828925297841567 0.996670425860261 1 1 1 - 29 0.169839198251318 0.666011187363566 0.259966958410321 1 1 1 - 29 0.996527581813236 0.831494709912842 0.255859967412094 1 1 1 - 29 0.997518698966330 0.664121441137072 0.506306321685202 1 1 1 - 29 0.173749613725195 0.834102053323214 0.497896030201625 1 1 1 - 29 0.159597137779816 0.663202680159966 0.758215392997400 1 1 1 - 29 0.998394964140665 0.838082417692105 0.740820654990653 1 1 1 - 29 0.336100971651600 0.006780010087702 0.005077369038953 1 1 1 - 29 0.505284120280027 0.161768929640004 0.987958566462062 1 1 1 - 29 0.504902138611556 0.994709317039772 0.242583357412186 1 1 1 - 29 0.327662398785312 0.168981310059029 0.257403005676462 1 1 1 - 29 0.336219087888861 0.000899845952327 0.500355748665450 1 1 1 - 29 0.506649129345926 0.170638390810552 0.495696957341539 1 1 1 - 29 0.505861632034005 0.996122028025745 0.739753393355093 1 1 1 - 29 0.335811294951970 0.160766392852972 0.752302501896895 1 1 1 - 29 0.328523339958225 0.325464269382341 0.009678868703149 1 1 1 - 29 0.501081760878366 0.496784646502321 0.006731621659444 1 1 1 - 29 0.503464751131713 0.332185154610946 0.239046260877623 1 1 1 - 29 0.332299546519701 0.501318502161418 0.255813079722549 1 1 1 - 29 0.337313972358061 0.338545760389585 0.495429284736560 1 1 1 - 29 0.495462919508020 0.493140636808515 0.507100022279727 1 1 1 - 29 0.503752311313161 0.337502066968269 0.753577195480917 1 1 1 - 29 0.337496680463699 0.497973090177083 0.759742102571388 1 1 1 - 29 0.338617664825595 0.671576308693163 0.010598641294464 1 1 1 - 29 0.503326963524025 0.833112590178573 0.010070014172412 1 1 1 - 29 0.496113708284664 0.667985232574769 0.255744211860196 1 1 1 - 29 0.335078373937966 0.836664037387445 0.259753230533937 1 1 1 - 29 0.337575536940415 0.661420597168095 0.507739818806717 1 1 1 - 29 0.496840653410344 0.837469181980570 0.495716889047615 1 1 1 - 29 0.494833581758075 0.661934660661738 0.758827980832918 1 1 1 - 29 0.339742066471758 0.834361041892570 0.753479280494468 1 1 1 - 29 0.661917540849720 0.001386991703147 0.990422604567314 1 1 1 - 29 0.833409802398120 0.164340473669323 0.005679299462515 1 1 1 - 29 0.829665808893608 0.003562653872365 0.240629021492236 1 1 1 - 29 0.659773723114005 0.166762734357179 0.246620282206962 1 1 1 - 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29 0.1661313996E+03 -0.1678670694E+04 0.1899780465E+02 - 29 0.1662046426E+03 -0.1678321096E+04 0.1900060880E+02 - 29 0.1661373438E+03 -0.1678640196E+04 0.1899915412E+02 - 29 0.1661690222E+03 -0.1678485208E+04 0.1900069404E+02 - 29 0.1661704162E+03 -0.1678360786E+04 0.1900227981E+02 - 29 0.1661725360E+03 -0.1678419507E+04 0.1899945598E+02 - 29 0.1661867624E+03 -0.1678406852E+04 0.1899928424E+02 - 29 0.1662185680E+03 -0.1678444665E+04 0.1899888492E+02 - 29 0.1662652108E+03 -0.1678212534E+04 0.1900174188E+02 - 29 0.1661929114E+03 -0.1678342591E+04 0.1899996222E+02 - 29 0.1661606402E+03 -0.1678414652E+04 0.1900067513E+02 - 29 0.1661626284E+03 -0.1678526062E+04 0.1900122808E+02 - 29 0.1662050273E+03 -0.1678333719E+04 0.1900028832E+02 - 29 0.1661747937E+03 -0.1678476520E+04 0.1899896217E+02 - 29 0.1662106659E+03 -0.1678278753E+04 0.1900154534E+02 - 29 0.1661729288E+03 -0.1678502986E+04 0.1899922270E+02 - 29 0.1662005097E+03 -0.1678362895E+04 0.1900085030E+02 - 29 0.1661652433E+03 -0.1678473060E+04 0.1900020832E+02 - 29 0.1661464493E+03 -0.1678637380E+04 0.1899852177E+02 - 29 0.1662420215E+03 -0.1678097276E+04 0.1900154851E+02 - 29 0.1661812980E+03 -0.1678454511E+04 0.1899942462E+02 - 29 0.1661965306E+03 -0.1678425391E+04 0.1899841759E+02 - 29 0.1662123062E+03 -0.1678223243E+04 0.1900176611E+02 - 29 0.1661691648E+03 -0.1678361124E+04 0.1900005912E+02 - 29 0.1661184210E+03 -0.1678635088E+04 0.1899878572E+02 - 29 0.1661537219E+03 -0.1678488988E+04 0.1900005110E+02 - 29 0.1661933607E+03 -0.1678300376E+04 0.1900141388E+02 - 29 0.1662173517E+03 -0.1678195013E+04 0.1900128531E+02 - 29 0.1661455457E+03 -0.1678491361E+04 0.1899946604E+02 - 29 0.1661562237E+03 -0.1678690480E+04 0.1899878909E+02 - 29 0.1661349304E+03 -0.1678524763E+04 0.1900073647E+02 - 29 0.1661915217E+03 -0.1678427900E+04 0.1899960154E+02 - 29 0.1661553520E+03 -0.1678499111E+04 0.1899886917E+02 - 29 0.1661879579E+03 -0.1678349128E+04 0.1900189084E+02 - 29 0.1661967103E+03 -0.1678493418E+04 0.1899892873E+02 - 29 0.1661625472E+03 -0.1678515284E+04 0.1899960324E+02 - 29 0.1662003392E+03 -0.1678341653E+04 0.1899990096E+02 - 29 0.1661821144E+03 -0.1678227977E+04 0.1900262744E+02 - 29 0.1661829375E+03 -0.1678437418E+04 0.1899939625E+02 - 29 0.1661384827E+03 -0.1678736412E+04 0.1899791876E+02 - 29 0.1662072767E+03 -0.1678258055E+04 0.1900224313E+02 - 29 0.1661977863E+03 -0.1678458412E+04 0.1899893443E+02 - 29 0.1661800983E+03 -0.1678482662E+04 0.1899969737E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3200000000E+02, Etot,Ep,Ek (eV) = -0.3576792553E+06 -0.3576809309E+06 0.1675558413E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3200000000E+02 0.18004E+03 0.30000E+03 0.21062E+03 0.10000E+03 0.67397E+04 - TOTAL MOMENTUM - 0.92023E+00 -0.86147E+00 0.39125E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1176257292E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731402E+03 -0.802869E+00 -0.136562E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.802837E+00 0.731354E+03 -0.268776E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.136530E+00 -0.268807E+00 0.731914E+03 - Pressure Internal(Hartree/bohr^3) - -0.4659685390E-02 0.5114891419E-05 0.8699192208E-06 - 0.5114891419E-05 -0.4659376371E-02 0.1712441528E-05 - 0.8699192208E-06 0.1712441528E-05 -0.4662947624E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997856487779604 0.998831539292230 0.005154024800692 1 1 1 - 29 0.163485648494363 0.172725999981899 0.993209941547245 1 1 1 - 29 0.160636183062912 0.995520544827400 0.249751954850016 1 1 1 - 29 0.005103604801147 0.163243600463517 0.257603100622359 1 1 1 - 29 0.993176900967574 0.001384553352602 0.488820766231183 1 1 1 - 29 0.162913859596256 0.162264758962443 0.496997378450443 1 1 1 - 29 0.171648871901510 0.996655522805803 0.741553810250251 1 1 1 - 29 0.003214745939845 0.167347179274515 0.740639878309480 1 1 1 - 29 0.997685370064524 0.327515011190189 0.003361874153969 1 1 1 - 29 0.159137819614545 0.493289983514082 0.010076964222231 1 1 1 - 29 0.172363840163319 0.333958375412492 0.262095654283825 1 1 1 - 29 0.003511028779861 0.505538084218683 0.254027011714641 1 1 1 - 29 0.001012145537492 0.334535781192151 0.507609549197865 1 1 1 - 29 0.163598831816028 0.497452998929790 0.509022769847144 1 1 1 - 29 0.174334782127374 0.334235991475811 0.744247583313974 1 1 1 - 29 0.993961057326117 0.493107305786654 0.751575940335978 1 1 1 - 29 0.998447775928637 0.673161037228303 0.995271097797736 1 1 1 - 29 0.163146373652335 0.828857498595367 0.996621088915699 1 1 1 - 29 0.169954373730776 0.666036572724298 0.260335466618477 1 1 1 - 29 0.996495793888254 0.831368324704950 0.256086927254516 1 1 1 - 29 0.997501943757797 0.664016413170302 0.506602587789620 1 1 1 - 29 0.173947332149040 0.834040876019935 0.497963725029638 1 1 1 - 29 0.159440431481453 0.663008149082017 0.758481222986194 1 1 1 - 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29 0.466303919015813 -0.204501486650942 0.016847811908086 - 29 -0.540196713753204 -0.326075097682528 -0.626132293104604 - 29 -0.421697253669091 0.235616013497213 -0.395635785590585 - 29 -0.679594269191050 0.226355983449213 0.655864944070260 - 29 0.334063601579260 0.036881719369892 0.042668295989991 - 29 0.559962198591115 0.565780969659412 0.099581535047371 - 29 -0.374378467049367 0.247137758374331 -0.679821461794471 - 29 0.514063826857929 -0.043996687790000 -0.492315354911912 - 29 0.257653735619673 -0.102982607361007 0.403331978042200 - 29 -0.059833412242751 0.560645079934523 0.014546914343658 - 29 -0.664227829417544 0.556678300255821 0.202486617304182 - 29 0.656214549847059 -0.418637262462688 -0.134492136124845 - 29 0.727517690434174 -0.565789409625041 -0.032571341921591 - 29 -0.258048194774173 0.288596800814894 0.296798419535368 - 29 0.205177660647236 0.745837329773551 0.630545318047850 - Velocity (bohr/fs) - 29 -0.000352526811518 -0.000250933897497 -0.000812806762184 - 29 -0.003806875947459 0.001633973327091 -0.002832177679279 - 29 -0.001994247712706 -0.004143757912485 -0.001942557035518 - 29 0.002315909704961 0.000982893279690 0.002154889532746 - 29 -0.006380115689004 -0.000861012896955 -0.003325654427866 - 29 -0.000339831585982 -0.003261860258607 0.000514497722890 - 29 0.002055092035920 -0.002599729091655 -0.002402894108096 - 29 0.000809889094263 -0.002054761489085 -0.003264361041028 - 29 -0.000859228458857 -0.005535746398589 0.003794386799976 - 29 -0.004744231772723 -0.004502797419044 0.004207188930946 - 29 0.000118204982982 0.000628780146434 0.007121357350527 - 29 0.001540003644044 0.003014205874721 0.002729215383153 - 29 0.000032712817465 -0.000151716743269 0.000131381743076 - 29 -0.001284251731398 0.000268363917233 0.006184642588875 - 29 0.006608290234991 -0.000140149739295 -0.002346992401453 - 29 -0.002704660087821 -0.002947518680062 0.002839608129352 - 29 -0.001811923904358 0.003626681754462 -0.000856077741946 - 29 -0.000988750928939 -0.001402339739974 -0.000680436419252 - 29 0.002481394174013 0.000576304532381 0.005296693614605 - 29 -0.000622379704560 -0.002759058439206 0.003262016684639 - 29 -0.000317513425638 -0.002270428909831 0.004286500712416 - 29 0.004225775822777 -0.001372631859478 0.001040707198389 - 29 -0.003312992226633 -0.004234622851424 0.003808579046054 - 29 -0.000160071222254 0.005546555910570 -0.004839006272257 - 29 0.000665254771373 0.003454900232295 0.003589434289642 - 29 0.001621738972545 -0.002089445501512 -0.005674404845138 - 29 0.001686628942741 0.000749835675006 -0.002110608920038 - 29 -0.002094755750071 -0.001294251090591 0.004714926762601 - 29 0.003623498825686 0.003588854006517 -0.001434408046256 - 29 0.003131615199989 0.002610755767530 -0.001319382874526 - 29 0.004224866549889 -0.001663498774106 -0.006020550451249 - 29 0.003360089153269 -0.002658328626119 -0.001601901220343 - 29 -0.001258500767812 -0.004965596781719 0.003573021987254 - 29 0.000425607874758 -0.002222260788655 0.003416836475907 - 29 0.001601857283838 -0.001483618439550 -0.005498619214120 - 29 -0.000396303117772 0.001040754179575 0.001545248266685 - 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29 -0.003086069939540 0.003088404257088 0.000651313023351 - 29 -0.003032129846607 -0.002085685259727 -0.001789584494040 - 29 0.003906832459499 0.004529560621265 0.000773784095041 - 29 0.004023121251525 0.000179005402341 -0.001334006274386 - 29 0.004327099429365 0.000153683445428 0.004318855632208 - 29 -0.004273121102624 -0.003050282527676 0.001552976360928 - 29 -0.002165089511902 0.002393112249588 -0.002460693418490 - 29 -0.000697114327807 0.004098598238965 0.002513194638981 - 29 0.000961680932414 -0.001559992366411 -0.004990118835173 - 29 -0.000105312487363 0.001950618538277 0.001520166884976 - 29 0.000878785903890 0.003703724916802 -0.001633417725508 - 29 0.002450980202445 -0.000500901240951 -0.002114764018519 - 29 -0.000883202400120 0.003142473855813 0.003582542771361 - 29 -0.001664436983457 0.002100672723734 -0.002229288017135 - 29 -0.000122616370151 0.001377186891537 0.003539962977226 - 29 0.001523982961093 -0.001613968308387 -0.001118097904359 - 29 0.000123290164393 -0.003263088297953 -0.000789053737859 - 29 -0.000110911932662 0.001867122078175 0.003143437355237 - 29 -0.000991355860958 -0.000900721375787 0.000746555176022 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459044E+06 - 29 0.1661379094E+03 -0.1678645369E+04 0.1899887188E+02 - 29 0.1661820654E+03 -0.1678516357E+04 0.1900004830E+02 - 29 0.1661756545E+03 -0.1678450986E+04 0.1900018711E+02 - 29 0.1661952393E+03 -0.1678347668E+04 0.1900113499E+02 - 29 0.1662128878E+03 -0.1678348915E+04 0.1900058214E+02 - 29 0.1662127396E+03 -0.1678265761E+04 0.1900162308E+02 - 29 0.1661492763E+03 -0.1678611318E+04 0.1900065732E+02 - 29 0.1661524005E+03 -0.1678719325E+04 0.1899730884E+02 - 29 0.1661773613E+03 -0.1678514283E+04 0.1899933957E+02 - 29 0.1661452010E+03 -0.1678853843E+04 0.1899640661E+02 - 29 0.1662180228E+03 -0.1678235520E+04 0.1900187681E+02 - 29 0.1661712267E+03 -0.1678554418E+04 0.1899995601E+02 - 29 0.1661849474E+03 -0.1678339664E+04 0.1900083307E+02 - 29 0.1661850014E+03 -0.1678306395E+04 0.1900127802E+02 - 29 0.1661770351E+03 -0.1678499337E+04 0.1899923595E+02 - 29 0.1662339293E+03 -0.1678268672E+04 0.1900195226E+02 - 29 0.1662010152E+03 -0.1678404452E+04 0.1900060349E+02 - 29 0.1661266055E+03 -0.1678630498E+04 0.1900090141E+02 - 29 0.1661481310E+03 -0.1678661900E+04 0.1899820069E+02 - 29 0.1662047811E+03 -0.1678351011E+04 0.1899962186E+02 - 29 0.1661838768E+03 -0.1678383983E+04 0.1899995527E+02 - 29 0.1661818455E+03 -0.1678618823E+04 0.1899784707E+02 - 29 0.1661337986E+03 -0.1678798290E+04 0.1899812660E+02 - 29 0.1661546935E+03 -0.1678427552E+04 0.1900094639E+02 - 29 0.1661394160E+03 -0.1678839827E+04 0.1899592244E+02 - 29 0.1662098272E+03 -0.1678287147E+04 0.1900142714E+02 - 29 0.1662367753E+03 -0.1678190360E+04 0.1900161594E+02 - 29 0.1661701089E+03 -0.1678627034E+04 0.1899804439E+02 - 29 0.1661833519E+03 -0.1678221134E+04 0.1900280168E+02 - 29 0.1661319459E+03 -0.1678677436E+04 0.1899777288E+02 - 29 0.1662058149E+03 -0.1678302165E+04 0.1900051333E+02 - 29 0.1661373393E+03 -0.1678641592E+04 0.1899918204E+02 - 29 0.1661691450E+03 -0.1678494941E+04 0.1900074978E+02 - 29 0.1661725157E+03 -0.1678361701E+04 0.1900239549E+02 - 29 0.1661736298E+03 -0.1678425265E+04 0.1899943336E+02 - 29 0.1661868787E+03 -0.1678408471E+04 0.1899925150E+02 - 29 0.1662203181E+03 -0.1678443752E+04 0.1899882829E+02 - 29 0.1662665777E+03 -0.1678218428E+04 0.1900178099E+02 - 29 0.1661928846E+03 -0.1678347354E+04 0.1899993413E+02 - 29 0.1661609672E+03 -0.1678419150E+04 0.1900070127E+02 - 29 0.1661633674E+03 -0.1678526584E+04 0.1900126340E+02 - 29 0.1662053901E+03 -0.1678337385E+04 0.1900026800E+02 - 29 0.1661751186E+03 -0.1678474685E+04 0.1899890910E+02 - 29 0.1662120610E+03 -0.1678286022E+04 0.1900160907E+02 - 29 0.1661732671E+03 -0.1678505246E+04 0.1899918134E+02 - 29 0.1662014165E+03 -0.1678365878E+04 0.1900086229E+02 - 29 0.1661660294E+03 -0.1678473926E+04 0.1900023354E+02 - 29 0.1661463357E+03 -0.1678644581E+04 0.1899844832E+02 - 29 0.1662435211E+03 -0.1678094694E+04 0.1900158627E+02 - 29 0.1661824909E+03 -0.1678455203E+04 0.1899943346E+02 - 29 0.1661983652E+03 -0.1678429133E+04 0.1899843151E+02 - 29 0.1662141692E+03 -0.1678216677E+04 0.1900179162E+02 - 29 0.1661710093E+03 -0.1678363916E+04 0.1900008094E+02 - 29 0.1661185737E+03 -0.1678636667E+04 0.1899880453E+02 - 29 0.1661545747E+03 -0.1678489263E+04 0.1900005165E+02 - 29 0.1661946797E+03 -0.1678294837E+04 0.1900144850E+02 - 29 0.1662187551E+03 -0.1678197189E+04 0.1900132318E+02 - 29 0.1661455405E+03 -0.1678493245E+04 0.1899946186E+02 - 29 0.1661567179E+03 -0.1678682614E+04 0.1899868419E+02 - 29 0.1661354939E+03 -0.1678524931E+04 0.1900077685E+02 - 29 0.1661922117E+03 -0.1678430135E+04 0.1899960005E+02 - 29 0.1661554700E+03 -0.1678505089E+04 0.1899884380E+02 - 29 0.1661884236E+03 -0.1678342258E+04 0.1900193204E+02 - 29 0.1661975892E+03 -0.1678497987E+04 0.1899888732E+02 - 29 0.1661640987E+03 -0.1678513617E+04 0.1899960383E+02 - 29 0.1662011490E+03 -0.1678336126E+04 0.1899983399E+02 - 29 0.1661833665E+03 -0.1678223422E+04 0.1900270921E+02 - 29 0.1661837359E+03 -0.1678434848E+04 0.1899937585E+02 - 29 0.1661392074E+03 -0.1678734853E+04 0.1899788655E+02 - 29 0.1662085929E+03 -0.1678246032E+04 0.1900225389E+02 - 29 0.1661985786E+03 -0.1678449263E+04 0.1899882751E+02 - 29 0.1661811355E+03 -0.1678485187E+04 0.1899970783E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3300000000E+02, Etot,Ep,Ek (eV) = -0.3576788201E+06 -0.3576808685E+06 0.2048414454E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3300000000E+02 0.22010E+03 0.30000E+03 0.21090E+03 0.10000E+03 0.69598E+04 - TOTAL MOMENTUM - 0.10352E+01 -0.96928E+00 0.44024E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1209114579E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731345E+03 -0.839887E+00 -0.130006E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.839882E+00 0.731287E+03 -0.278408E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.129994E+00 -0.278399E+00 0.731896E+03 - Pressure Internal(Hartree/bohr^3) - -0.4659323862E-02 0.5350815889E-05 0.8282175611E-06 - 0.5350815889E-05 -0.4658949831E-02 0.1773679099E-05 - 0.8282175611E-06 0.1773679099E-05 -0.4662832130E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997840185562290 0.998819421435644 0.005085068825522 1 1 1 - 29 0.163289451618457 0.172805274077453 0.992993993967990 1 1 1 - 29 0.160537632852192 0.995307715648737 0.249599683350598 1 1 1 - 29 0.005219669411630 0.163298432336771 0.257764810330223 1 1 1 - 29 0.992848920390096 0.001338165982927 0.488570114511436 1 1 1 - 29 0.162899773599325 0.162097783788293 0.497041218438956 1 1 1 - 29 0.171751896449711 0.996522544791098 0.741373519676504 1 1 1 - 29 0.003253871364433 0.167238760375074 0.740392471781365 1 1 1 - 29 0.997642302198043 0.327230631468137 0.003657012354888 1 1 1 - 29 0.158896534494080 0.493060318418224 0.010397982468000 1 1 1 - 29 0.172364303669612 0.333990763890370 0.262643886609013 1 1 1 - 29 0.003588421303692 0.505690817555913 0.254237977994487 1 1 1 - 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29 -0.004641470051681 -0.003331285037903 0.001936846526847 - 29 -0.002305636875409 0.002619183899033 -0.002646416164330 - 29 -0.000577488873877 0.004540831820785 0.002626545091679 - 29 0.000979380359174 -0.001765704319174 -0.005625021330436 - 29 -0.000288186428708 0.002021452607261 0.001679212190838 - 29 0.001102392043369 0.004090287554100 -0.001629600638826 - 29 0.002599544157358 -0.000550158283495 -0.002227720122464 - 29 -0.001072410163996 0.003566285721158 0.003905285394531 - 29 -0.001853262341088 0.002190961703846 -0.002510977634097 - 29 0.000063990057893 0.001378893762540 0.003919143005127 - 29 0.001514408887080 -0.001687831313848 -0.001216334133344 - 29 -0.000084227764697 -0.003498053786133 -0.000877025033335 - 29 -0.000045126830724 0.002012441699078 0.003444381772701 - 29 -0.001177383468521 -0.001241125896667 0.000646949946999 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 - 29 0.1661381158E+03 -0.1678657220E+04 0.1899888444E+02 - 29 0.1661834205E+03 -0.1678529330E+04 0.1900006461E+02 - 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29 0.1662201236E+03 -0.1678194666E+04 0.1900134621E+02 - 29 0.1661453985E+03 -0.1678488850E+04 0.1899944374E+02 - 29 0.1661574608E+03 -0.1678684376E+04 0.1899865792E+02 - 29 0.1661360865E+03 -0.1678516324E+04 0.1900078440E+02 - 29 0.1661929629E+03 -0.1678433276E+04 0.1899962408E+02 - 29 0.1661556785E+03 -0.1678513270E+04 0.1899882622E+02 - 29 0.1661890564E+03 -0.1678340264E+04 0.1900202805E+02 - 29 0.1661985129E+03 -0.1678503613E+04 0.1899886379E+02 - 29 0.1661660118E+03 -0.1678515435E+04 0.1899964489E+02 - 29 0.1662021944E+03 -0.1678337427E+04 0.1899982088E+02 - 29 0.1661845585E+03 -0.1678209180E+04 0.1900275731E+02 - 29 0.1661847163E+03 -0.1678437151E+04 0.1899941664E+02 - 29 0.1661401336E+03 -0.1678736146E+04 0.1899789261E+02 - 29 0.1662102186E+03 -0.1678239509E+04 0.1900233969E+02 - 29 0.1661997568E+03 -0.1678453360E+04 0.1899881832E+02 - 29 0.1661821209E+03 -0.1678484617E+04 0.1899971079E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3400000000E+02, Etot,Ep,Ek (eV) = -0.3576782655E+06 -0.3576807969E+06 0.2531334097E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3400000000E+02 0.27199E+03 0.30000E+03 0.21270E+03 0.10000E+03 0.72318E+04 - TOTAL MOMENTUM - 0.11684E+01 -0.10941E+01 0.49697E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1220633220E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.731123E+03 -0.877888E+00 -0.131790E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.877874E+00 0.731045E+03 -0.292850E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.131752E+00 -0.292860E+00 0.731712E+03 - Pressure Internal(Hartree/bohr^3) - -0.4657907377E-02 0.5592886045E-05 0.8394990735E-06 - 0.5592886045E-05 -0.4657409659E-02 0.1865748970E-05 - 0.8394990735E-06 0.1865748970E-05 -0.4661661952E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997825825466425 0.998807480801649 0.004994597324842 1 1 1 - 29 0.163068941344720 0.172883825716103 0.992757503563492 1 1 1 - 29 0.160435714239614 0.995069953494115 0.249424137203261 1 1 1 - 29 0.005343102579302 0.163368844176299 0.257936327343014 1 1 1 - 29 0.992481820002388 0.001281816630070 0.488301747266993 1 1 1 - 29 0.162891171882458 0.161912302259599 0.497099250376649 1 1 1 - 29 0.171861726119764 0.996375162663205 0.741182477557377 1 1 1 - 29 0.003292257832091 0.167111498102019 0.740124716570820 1 1 1 - 29 0.997596308940439 0.326912836852780 0.003992742519841 1 1 1 - 29 0.158632060748202 0.492807061548072 0.010749996627387 1 1 1 - 29 0.172352936164506 0.334027123640301 0.263255546635701 1 1 1 - 29 0.003671337840785 0.505857081334732 0.254475269021452 1 1 1 - 29 0.001011661360939 0.334513053443917 0.507600881816715 1 1 1 - 29 0.163467660099426 0.497494715585409 0.510036427625584 1 1 1 - 29 0.175050315879602 0.334214370751937 0.743874112130474 1 1 1 - 29 0.993681125583851 0.492802588771162 0.752053215605798 1 1 1 - 29 0.998248484708932 0.673544689351743 0.995146798009055 1 1 1 - 29 0.163049158174803 0.828717922250663 0.996519408638720 1 1 1 - 29 0.170221727677985 0.666104450310814 0.261192654215007 1 1 1 - 29 0.996441074565628 0.831063940384404 0.256614700638149 1 1 1 - 29 0.997476254786845 0.663770309273706 0.507304661632687 1 1 1 - 29 0.174395995792566 0.833882221570409 0.498152370216852 1 1 1 - 29 0.159095953671019 0.662543351760865 0.759094067583986 1 1 1 - 29 0.998375406359252 0.838944040461376 0.739703277475220 1 1 1 - 29 0.336196841998418 0.007304698835529 0.005912630295885 1 1 1 - 29 0.505523816143320 0.161454607511621 0.986649822956917 1 1 1 - 29 0.505153104900359 0.994845766440425 0.242107761049910 1 1 1 - 29 0.327348815916005 0.168769076225676 0.258498169334299 1 1 1 - 29 0.336783415406296 0.001463986556834 0.500014493680844 1 1 1 - 29 0.507123523255426 0.171039306233199 0.495399464976390 1 1 1 - 29 0.506511642839635 0.995872776226170 0.738357798808093 1 1 1 - 29 0.336334855626280 0.160364809311538 0.751914890731373 1 1 1 - 29 0.328339256700030 0.324703490352379 0.010496707989724 1 1 1 - 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29 0.834093930654898 0.835835276672512 0.008969571408507 1 1 1 - 29 0.831336900607664 0.672304105835839 0.247010270394031 1 1 1 - 29 0.662126683587554 0.838316441876737 0.257209176990427 1 1 1 - 29 0.672794084194547 0.662171594061575 0.496893431022751 1 1 1 - 29 0.838086419838250 0.826183581227857 0.498753910991030 1 1 1 - 29 0.831718602833374 0.670524112768488 0.757345419572341 1 1 1 - 29 0.667159313000517 0.837218337932729 0.757368916253535 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.002174174533575 -0.001192519198351 0.004994597324843 1 1 1 - 29 0.163068941344720 0.172883825716103 -0.007242496436509 1 1 1 - 29 0.160435714239614 -0.004930046505886 0.249424137203261 1 1 1 - 29 0.005343102579302 0.163368844176298 0.257936327343014 1 1 1 - 29 -0.007518179997613 0.001281816630070 0.488301747266993 1 1 1 - 29 0.162891171882458 0.161912302259599 0.497099250376649 1 1 1 - 29 0.171861726119763 -0.003624837336795 0.741182477557378 1 1 1 - 29 0.003292257832091 0.167111498102018 0.740124716570820 1 1 1 - 29 -0.002403691059561 0.326912836852780 0.003992742519842 1 1 1 - 29 0.158632060748202 0.492807061548072 0.010749996627387 1 1 1 - 29 0.172352936164506 0.334027123640300 0.263255546635701 1 1 1 - 29 0.003671337840785 0.505857081334733 0.254475269021451 1 1 1 - 29 0.001011661360940 0.334513053443917 0.507600881816714 1 1 1 - 29 0.163467660099426 0.497494715585409 0.510036427625584 1 1 1 - 29 0.175050315879603 0.334214370751938 0.743874112130474 1 1 1 - 29 -0.006318874416148 0.492802588771162 0.752053215605798 1 1 1 - 29 -0.001751515291068 0.673544689351743 -0.004853201990943 1 1 1 - 29 0.163049158174803 0.828717922250663 -0.003480591361281 1 1 1 - 29 0.170221727677985 0.666104450310814 0.261192654215007 1 1 1 - 29 -0.003558925434373 0.831063940384404 0.256614700638149 1 1 1 - 29 -0.002523745213154 0.663770309273707 0.507304661632687 1 1 1 - 29 0.174395995792566 0.833882221570410 0.498152370216851 1 1 1 - 29 0.159095953671018 0.662543351760865 0.759094067583986 1 1 1 - 29 -0.001624593640747 0.838944040461376 0.739703277475221 1 1 1 - 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Force (-force, eV/Angstrom) - 29 -0.272051030501795 -0.110967570378346 0.566391937903148 - 29 -0.057389806169439 0.736800414449653 -0.311907640410231 - 29 -0.612085237124920 -0.150812134600615 0.164548694328063 - 29 0.506105409339080 -0.566229074767917 0.483239682779779 - 29 -0.179164561566381 0.261230994781752 -0.628205677324361 - 29 -0.486880044146351 -0.178582130634123 -0.388502938815729 - 29 0.414714702596038 -0.171943200258184 -0.550906311277443 - 29 0.391474716235274 0.337019388438073 -0.499674607500246 - 29 -0.162032244460731 -0.195424759895056 -0.131420474468782 - 29 -0.507267589102155 -0.375908734674573 0.438466532419782 - 29 0.792568390069031 0.007423317799938 0.286733033942110 - 29 0.285991335985803 0.392454993698967 0.018321882273702 - 29 0.138393113350123 0.203878822230017 0.663000830779600 - 29 -0.342195065325571 -0.412378749541858 0.108129430115697 - 29 0.346181010871114 0.228203348539987 -0.295765237482631 - 29 -0.573238055344159 -0.627473157082463 -0.219198682040957 - 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29 -0.033844213679591 0.204387043271000 -0.555713432174820 - 29 -0.552994462170661 0.095198498827787 -0.044863876793265 - 29 0.196427954907046 0.244248488762363 -0.153889113474508 - 29 0.038366268362340 -0.269745647227590 0.027815822314731 - 29 -0.671283831675830 -0.622188791889700 -0.185624934857180 - 29 -0.211258389753952 0.416455422846744 0.677145240038070 - 29 0.305470671560964 -0.661558423348841 0.257850559736259 - 29 0.484933738709153 -0.194936703048212 0.018239478722033 - 29 -0.553677676298457 -0.335524891968587 -0.609927865464025 - 29 -0.444372491532470 0.255750566367940 -0.414967847463475 - 29 -0.671024234850859 0.240463567273923 0.668472213411338 - 29 0.343985965431947 0.028044627658491 0.013767962091619 - 29 0.544608398189783 0.570465621647309 0.107338391665857 - 29 -0.370437612483271 0.269106447917808 -0.692364273898124 - 29 0.531399029612816 -0.045650425666565 -0.512276412594237 - 29 0.259341263282181 -0.092083482500081 0.435837739215250 - 29 -0.071844592068329 0.580930154503650 -0.004658571008043 - 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29 -0.001005439729900 -0.001606619141954 0.005660407592720 - 29 0.005783996242314 -0.000138370190834 0.004793710022878 - 29 -0.001276874858778 0.000900317749741 -0.004591015046658 - 29 0.002196719287279 -0.004193126408581 -0.000204045502360 - 29 -0.006245808546729 0.002976840829344 -0.003968247306053 - 29 -0.005285039843566 -0.001149496147984 -0.002151646332420 - 29 0.004227246715431 0.003007338803977 -0.002734274301588 - 29 -0.003952090023549 0.004100732802901 0.000811538483048 - 29 -0.003418009302244 -0.002249530846415 -0.002154149469401 - 29 0.005105913637960 0.005490461936939 0.000546718556612 - 29 0.004914991719907 0.000654381811155 -0.001868371281359 - 29 0.005185904231569 0.000324769286329 0.005472676968025 - 29 -0.005070751780522 -0.003658165930079 0.002373745445013 - 29 -0.002468626513790 0.002880039006326 -0.002862018127754 - 29 -0.000446005969889 0.005052929692250 0.002761544953766 - 29 0.001001236551375 -0.002002355526159 -0.006355778887094 - 29 -0.000492938325418 0.002107632570783 0.001863135215882 - 29 0.001357636906450 0.004536871470051 -0.001629082735879 - 29 0.002773411272266 -0.000607339633581 -0.002359757938213 - 29 -0.001289644591965 0.004054705147782 0.004277691852297 - 29 -0.002070704853869 0.002297276936947 -0.002834274472265 - 29 0.000273658128399 0.001383928864647 0.004356838867630 - 29 0.001508721698426 -0.001776446455735 -0.001329990880876 - 29 -0.000320590549250 -0.003773930659230 -0.000977382329435 - 29 0.000030930339646 0.002182719503038 0.003791959834375 - 29 -0.001390078617288 -0.001630484348306 0.000535143299681 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459025E+06 - 29 0.1661381996E+03 -0.1678661817E+04 0.1899879861E+02 - 29 0.1661845160E+03 -0.1678529996E+04 0.1899998881E+02 - 29 0.1661755742E+03 -0.1678461459E+04 0.1900019197E+02 - 29 0.1661956052E+03 -0.1678350177E+04 0.1900121038E+02 - 29 0.1662133448E+03 -0.1678347581E+04 0.1900057843E+02 - 29 0.1662157949E+03 -0.1678254311E+04 0.1900174695E+02 - 29 0.1661500229E+03 -0.1678624306E+04 0.1900074739E+02 - 29 0.1661537508E+03 -0.1678736144E+04 0.1899706867E+02 - 29 0.1661796383E+03 -0.1678502699E+04 0.1899920304E+02 - 29 0.1661467863E+03 -0.1678871267E+04 0.1899624249E+02 - 29 0.1662185992E+03 -0.1678237452E+04 0.1900197458E+02 - 29 0.1661755746E+03 -0.1678557983E+04 0.1900001176E+02 - 29 0.1661844869E+03 -0.1678337389E+04 0.1900081370E+02 - 29 0.1661877008E+03 -0.1678285291E+04 0.1900128842E+02 - 29 0.1661794184E+03 -0.1678500530E+04 0.1899906453E+02 - 29 0.1662360978E+03 -0.1678279248E+04 0.1900210861E+02 - 29 0.1662037424E+03 -0.1678402893E+04 0.1900060185E+02 - 29 0.1661264869E+03 -0.1678631164E+04 0.1900094567E+02 - 29 0.1661492404E+03 -0.1678660212E+04 0.1899805283E+02 - 29 0.1662062393E+03 -0.1678355735E+04 0.1899951353E+02 - 29 0.1661853766E+03 -0.1678378187E+04 0.1899989163E+02 - 29 0.1661845427E+03 -0.1678628413E+04 0.1899771443E+02 - 29 0.1661361007E+03 -0.1678803685E+04 0.1899806096E+02 - 29 0.1661551879E+03 -0.1678426361E+04 0.1900090745E+02 - 29 0.1661409422E+03 -0.1678869633E+04 0.1899573309E+02 - 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29 0.1662145588E+03 -0.1678280697E+04 0.1900163902E+02 - 29 0.1661745184E+03 -0.1678521124E+04 0.1899917021E+02 - 29 0.1662030814E+03 -0.1678368567E+04 0.1900085660E+02 - 29 0.1661676835E+03 -0.1678469073E+04 0.1900028119E+02 - 29 0.1661457949E+03 -0.1678661205E+04 0.1899829061E+02 - 29 0.1662460724E+03 -0.1678075621E+04 0.1900167244E+02 - 29 0.1661852388E+03 -0.1678453721E+04 0.1899940419E+02 - 29 0.1662023973E+03 -0.1678416989E+04 0.1899839130E+02 - 29 0.1662185256E+03 -0.1678206452E+04 0.1900191693E+02 - 29 0.1661749734E+03 -0.1678345902E+04 0.1900000059E+02 - 29 0.1661190522E+03 -0.1678622811E+04 0.1899877045E+02 - 29 0.1661564135E+03 -0.1678483886E+04 0.1900004199E+02 - 29 0.1661976744E+03 -0.1678285328E+04 0.1900159066E+02 - 29 0.1662213604E+03 -0.1678191326E+04 0.1900134627E+02 - 29 0.1661455172E+03 -0.1678496382E+04 0.1899947564E+02 - 29 0.1661587155E+03 -0.1678706510E+04 0.1899873351E+02 - 29 0.1661369709E+03 -0.1678517406E+04 0.1900084612E+02 - 29 0.1661937037E+03 -0.1678439538E+04 0.1899963484E+02 - 29 0.1661555021E+03 -0.1678505774E+04 0.1899868610E+02 - 29 0.1661896569E+03 -0.1678336594E+04 0.1900210941E+02 - 29 0.1661993594E+03 -0.1678506780E+04 0.1899881502E+02 - 29 0.1661679122E+03 -0.1678507436E+04 0.1899962634E+02 - 29 0.1662033638E+03 -0.1678343458E+04 0.1899980278E+02 - 29 0.1661859692E+03 -0.1678202790E+04 0.1900284339E+02 - 29 0.1661855249E+03 -0.1678432109E+04 0.1899941186E+02 - 29 0.1661412354E+03 -0.1678740085E+04 0.1899791128E+02 - 29 0.1662120471E+03 -0.1678240633E+04 0.1900246876E+02 - 29 0.1662012059E+03 -0.1678467201E+04 0.1899883360E+02 - 29 0.1661829287E+03 -0.1678481796E+04 0.1899968835E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3500000000E+02, Etot,Ep,Ek (eV) = -0.3576775780E+06 -0.3576807245E+06 0.3146547844E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3500000000E+02 0.33809E+03 0.30000E+03 0.21628E+03 0.10000E+03 0.75699E+04 - TOTAL MOMENTUM - 0.13203E+01 -0.12366E+01 0.56165E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1204967569E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730947E+03 -0.928397E+00 -0.111016E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.928395E+00 0.730853E+03 -0.276270E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.111039E+00 -0.276281E+00 0.731584E+03 - Pressure Internal(Hartree/bohr^3) - -0.4656782918E-02 0.5914711761E-05 0.7073425674E-06 - 0.5914711761E-05 -0.4656184447E-02 0.1760122051E-05 - 0.7073425674E-06 0.1760122051E-05 -0.4660842019E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997813656633088 0.998795647373858 0.004879785670581 1 1 1 - 29 0.162820772033581 0.172961570934749 0.992497395589557 1 1 1 - 29 0.160329724842096 0.994803691668437 0.249222219433479 1 1 1 - 29 0.005474965430689 0.163456786015370 0.258119236464819 1 1 1 - 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29 -0.678776478614420 -0.625777467598465 -0.190286363208226 - 29 -0.194848651531558 0.432037034323414 0.684639725468838 - 29 0.312421226293354 -0.662666621956292 0.246207463199502 - 29 0.492486461407082 -0.186567231792455 0.021982639243457 - 29 -0.559672291481838 -0.339681243011543 -0.597768713440484 - 29 -0.457419668358280 0.265888999493550 -0.424614677478969 - 29 -0.661758251156631 0.249165560058814 0.675645327064258 - 29 0.346515027474066 0.021984935107954 -0.007189874769388 - 29 0.532901821335110 0.573745258450655 0.113297638687593 - 29 -0.364677675325484 0.281526993743755 -0.694985824691754 - 29 0.540249779734234 -0.047133132319728 -0.521567812802516 - 29 0.259903726676889 -0.084814874192599 0.452027072759413 - 29 -0.079261501397775 0.588261307650643 -0.016378564011663 - 29 -0.650334063727964 0.569488343715020 0.235837105503665 - 29 0.655936628486829 -0.425003962792226 -0.148981814853435 - 29 0.746988269040710 -0.574656069017869 -0.051485543083312 - 29 -0.278349852335155 0.290700198693143 0.334060108881561 - 29 0.194629448516940 0.758188127029438 0.645621080913607 - Velocity (bohr/fs) - 29 -0.000224490944651 -0.000242513321759 -0.001758254169251 - 29 -0.005413595580480 0.001585503659512 -0.003742733730424 - 29 -0.002224231680432 -0.005796022748182 -0.002966051562042 - 29 0.002803934156241 0.002006176174595 0.002592075925430 - 29 -0.008976411797370 -0.001513890167452 -0.004117895901452 - 29 0.000019298492175 -0.004494754297646 0.001141414551273 - 29 0.002514789771561 -0.003555571788148 -0.002879873938255 - 29 0.000759813657956 -0.003302002057501 -0.004167705244274 - 29 -0.001059957876454 -0.007749860374871 0.005587344606026 - 29 -0.006285787150290 -0.006072716005922 0.005583626554170 - 29 -0.000658122137823 0.000893690626906 0.009929189029382 - 29 0.001910951321121 0.003917435441105 0.003896812470761 - 29 -0.000096200217917 -0.000429968005381 -0.000506571057025 - 29 -0.001493709855563 0.000813270967011 0.008769453556376 - 29 0.009135167054156 -0.000431214757599 -0.003064529883300 - 29 -0.003288911052093 -0.003578022149589 0.004304752274510 - 29 -0.002615661022433 0.004705033772983 -0.000838212352533 - 29 -0.001024947345848 -0.001512193378921 -0.000737932321896 - 29 0.003386766053270 0.000986318093929 0.007258817874453 - 29 -0.000415910118272 -0.004013153036769 0.004461470933024 - 29 -0.000139463011151 -0.003147924406025 0.006071807902585 - 29 0.005541260162605 -0.002247207810994 0.001907317168283 - 29 -0.004084251428050 -0.006075496571869 0.005143867915518 - 29 0.000017915517381 0.007860211302619 -0.006548613642570 - 29 0.000599198024623 0.004353466793752 0.005055137531423 - 29 0.001745283354831 -0.002496397799449 -0.007640777685594 - 29 0.001889487891014 0.001974296062700 -0.002497050543195 - 29 -0.002434461735763 -0.002342159397252 0.006579029088680 - 29 0.005206741690020 0.005382899684796 -0.002245300901286 - 29 0.003895480434777 0.003496480760034 -0.001562292354348 - 29 0.005709708554740 -0.001933422472897 -0.008318392474273 - 29 0.004837463952743 -0.003253105260904 -0.002708070663347 - 29 -0.001270665202850 -0.006566062313531 0.004627288631793 - 29 0.000484152434640 -0.002890605706152 0.004634947834436 - 29 0.001967744528716 -0.002158090037002 -0.007395860038793 - 29 -0.000485370947404 0.001389179668780 0.001814871918052 - 29 0.005916214240873 0.000501283686632 0.000610458976155 - 29 -0.002113622594285 -0.002684280826345 0.000617104848745 - 29 0.000196871848214 0.000802862069873 0.008426633301515 - 29 -0.000783648242394 -0.002547799573478 0.013463635757767 - 29 0.001174782355613 0.003788269156880 0.008193367524169 - 29 0.002661213277526 -0.001894470280725 0.003773931829663 - 29 -0.000021109339544 -0.000312945416198 0.006961165530710 - 29 -0.000842927455515 0.004175939861950 0.003064425564201 - 29 0.001752386532224 -0.005224990947079 0.009496782495478 - 29 0.001370662125953 0.000275128972859 0.001298109460875 - 29 -0.000944626665679 -0.001674523563795 0.006314438141283 - 29 0.006415111352775 -0.000187154438379 0.005446692409146 - 29 -0.001274716849565 0.000976056361846 -0.005040696853345 - 29 0.002531899703901 -0.004741474860119 -0.000402400629957 - 29 -0.007043116456189 0.003301451617908 -0.004312482771876 - 29 -0.005800257271541 -0.001326523566999 -0.002419083394774 - 29 0.004714419762112 0.003322595753375 -0.003041659810837 - 29 -0.004475047690093 0.004714989078055 0.000907767393371 - 29 -0.003656067340156 -0.002351288681971 -0.002376748056052 - 29 0.005831717011503 0.006074567020201 0.000409725238262 - 29 0.005459520385263 0.000941776171844 -0.002188268777222 - 29 0.005710718952844 0.000425277865260 0.006177964559614 - 29 -0.005559828476409 -0.004030553709172 0.002866848163707 - 29 -0.002651757649552 0.003174735631922 -0.003105794023907 - 29 -0.000300351538742 0.005634987008716 0.002915172405151 - 29 0.001025893880679 -0.002270300228612 -0.007183017857115 - 29 -0.000721650256914 0.002206796658412 0.002071627036742 - 29 0.001646443246657 0.005042521861027 -0.001628887746254 - 29 0.002970211432768 -0.000672115857451 -0.002508560403994 - 29 -0.001536629592959 0.004608833808402 0.004698124486113 - 29 -0.002316803544064 0.002417277526184 -0.003199508185433 - 29 0.000509231982572 0.001390058704997 0.004852918855987 - 29 0.001504175652195 -0.001877953691239 -0.001458270083932 - 29 -0.000589762867497 -0.004089134487797 -0.001089746865229 - 29 0.000118986913152 0.002377429830124 0.004184899372068 - 29 -0.001630805511175 -0.002073643236160 0.000407905944515 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 - 29 0.1661382444E+03 -0.1678660890E+04 0.1899871681E+02 - 29 0.1661858182E+03 -0.1678532586E+04 0.1899994021E+02 - 29 0.1661753041E+03 -0.1678463122E+04 0.1900018589E+02 - 29 0.1661955742E+03 -0.1678345744E+04 0.1900123576E+02 - 29 0.1662135389E+03 -0.1678346572E+04 0.1900055914E+02 - 29 0.1662176353E+03 -0.1678252239E+04 0.1900186149E+02 - 29 0.1661503254E+03 -0.1678623482E+04 0.1900077927E+02 - 29 0.1661544403E+03 -0.1678743951E+04 0.1899694407E+02 - 29 0.1661816363E+03 -0.1678517246E+04 0.1899926772E+02 - 29 0.1661478361E+03 -0.1678878655E+04 0.1899608976E+02 - 29 0.1662182827E+03 -0.1678220554E+04 0.1900189752E+02 - 29 0.1661780095E+03 -0.1678554827E+04 0.1900001515E+02 - 29 0.1661840486E+03 -0.1678336236E+04 0.1900082679E+02 - 29 0.1661898919E+03 -0.1678295709E+04 0.1900144351E+02 - 29 0.1661813175E+03 -0.1678518959E+04 0.1899908561E+02 - 29 0.1662364888E+03 -0.1678265476E+04 0.1900206008E+02 - 29 0.1662054291E+03 -0.1678406561E+04 0.1900064020E+02 - 29 0.1661265513E+03 -0.1678636502E+04 0.1900102563E+02 - 29 0.1661502673E+03 -0.1678674390E+04 0.1899807421E+02 - 29 0.1662071360E+03 -0.1678366101E+04 0.1899949074E+02 - 29 0.1661865078E+03 -0.1678392228E+04 0.1899994674E+02 - 29 0.1661862394E+03 -0.1678639491E+04 0.1899768931E+02 - 29 0.1661375510E+03 -0.1678809982E+04 0.1899806974E+02 - 29 0.1661557386E+03 -0.1678433628E+04 0.1900094758E+02 - 29 0.1661416010E+03 -0.1678869935E+04 0.1899552759E+02 - 29 0.1662156866E+03 -0.1678267068E+04 0.1900169402E+02 - 29 0.1662401636E+03 -0.1678190364E+04 0.1900164002E+02 - 29 0.1661759049E+03 -0.1678633929E+04 0.1899800431E+02 - 29 0.1661864875E+03 -0.1678200560E+04 0.1900313124E+02 - 29 0.1661339727E+03 -0.1678681428E+04 0.1899762209E+02 - 29 0.1662117052E+03 -0.1678296422E+04 0.1900062566E+02 - 29 0.1661372474E+03 -0.1678632621E+04 0.1899924570E+02 - 29 0.1661686614E+03 -0.1678491176E+04 0.1900077347E+02 - 29 0.1661808624E+03 -0.1678346797E+04 0.1900274670E+02 - 29 0.1661776267E+03 -0.1678424303E+04 0.1899930157E+02 - 29 0.1661870570E+03 -0.1678414475E+04 0.1899910747E+02 - 29 0.1662269527E+03 -0.1678449928E+04 0.1899871163E+02 - 29 0.1662698794E+03 -0.1678226003E+04 0.1900182114E+02 - 29 0.1661919310E+03 -0.1678349013E+04 0.1899974622E+02 - 29 0.1661619336E+03 -0.1678418707E+04 0.1900066126E+02 - 29 0.1661661316E+03 -0.1678526786E+04 0.1900135950E+02 - 29 0.1662060120E+03 -0.1678339841E+04 0.1900014053E+02 - 29 0.1661764646E+03 -0.1678479814E+04 0.1899886828E+02 - 29 0.1662161668E+03 -0.1678281830E+04 0.1900167849E+02 - 29 0.1661749799E+03 -0.1678521056E+04 0.1899910213E+02 - 29 0.1662037211E+03 -0.1678361445E+04 0.1900081284E+02 - 29 0.1661688387E+03 -0.1678469736E+04 0.1900031952E+02 - 29 0.1661456654E+03 -0.1678671043E+04 0.1899819881E+02 - 29 0.1662476011E+03 -0.1678076091E+04 0.1900177703E+02 - 29 0.1661867952E+03 -0.1678450747E+04 0.1899939790E+02 - 29 0.1662051753E+03 -0.1678421909E+04 0.1899847450E+02 - 29 0.1662209297E+03 -0.1678197391E+04 0.1900196766E+02 - 29 0.1661775672E+03 -0.1678343992E+04 0.1900001340E+02 - 29 0.1661199610E+03 -0.1678629546E+04 0.1899886698E+02 - 29 0.1661574911E+03 -0.1678480589E+04 0.1900004413E+02 - 29 0.1661993154E+03 -0.1678272280E+04 0.1900162301E+02 - 29 0.1662226661E+03 -0.1678185259E+04 0.1900133801E+02 - 29 0.1661455883E+03 -0.1678494482E+04 0.1899947482E+02 - 29 0.1661594428E+03 -0.1678696135E+04 0.1899860380E+02 - 29 0.1661380342E+03 -0.1678515714E+04 0.1900091125E+02 - 29 0.1661940966E+03 -0.1678424566E+04 0.1899952842E+02 - 29 0.1661558460E+03 -0.1678514962E+04 0.1899867563E+02 - 29 0.1661904589E+03 -0.1678337521E+04 0.1900223877E+02 - 29 0.1662004165E+03 -0.1678511175E+04 0.1899876604E+02 - 29 0.1661701060E+03 -0.1678500414E+04 0.1899963045E+02 - 29 0.1662043719E+03 -0.1678339714E+04 0.1899975084E+02 - 29 0.1661878151E+03 -0.1678203902E+04 0.1900301147E+02 - 29 0.1661863739E+03 -0.1678424918E+04 0.1899939942E+02 - 29 0.1661422072E+03 -0.1678731617E+04 0.1899786283E+02 - 29 0.1662137384E+03 -0.1678229448E+04 0.1900253246E+02 - 29 0.1662025350E+03 -0.1678466128E+04 0.1899877521E+02 - 29 0.1661837865E+03 -0.1678476625E+04 0.1899965919E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3600000000E+02, Etot,Ep,Ek (eV) = -0.3576767295E+06 -0.3576806400E+06 0.3910491146E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3600000000E+02 0.42018E+03 0.30000E+03 0.22195E+03 0.10000E+03 0.79900E+04 - TOTAL MOMENTUM - 0.14898E+01 -0.13956E+01 0.63374E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1155545752E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730776E+03 -0.975720E+00 -0.107548E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.975721E+00 0.730667E+03 -0.291231E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.107546E+00 -0.291223E+00 0.731477E+03 - Pressure Internal(Hartree/bohr^3) - -0.4655699633E-02 0.6216210666E-05 0.6851726736E-06 - 0.6216210666E-05 -0.4655001216E-02 0.1855375699E-05 - 0.6851726736E-06 0.1855375699E-05 -0.4660159524E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997803964033092 0.998783864308679 0.004737763203779 1 1 1 - 29 0.162541753225573 0.173038225630122 0.992210789814798 1 1 1 - 29 0.160219113553670 0.994505523756850 0.248990876040405 1 1 1 - 29 0.005616155996770 0.163564210126422 0.258314960622366 1 1 1 - 29 0.991607676823091 0.001134390599051 0.487700232313708 1 1 1 - 29 0.162893051213051 0.161474592972125 0.497265980652722 1 1 1 - 29 0.172106622006427 0.996028913081827 0.740761804650899 1 1 1 - 29 0.003366250195814 0.166789941711587 0.739515925798710 1 1 1 - 29 0.997493087857342 0.326158138010957 0.004808904805172 1 1 1 - 29 0.158019936651406 0.492215686798761 0.011565615804333 1 1 1 - 29 0.172288846749837 0.334114153244506 0.264705936790794 1 1 1 - 29 0.003857430580404 0.506238570012890 0.255044489571802 1 1 1 - 29 0.001002293167252 0.334471182192051 0.507526885272607 1 1 1 - 29 0.163322199272587 0.497573913742176 0.511317411305729 1 1 1 - 29 0.175939919003032 0.334172378088535 0.743426465906842 1 1 1 - 29 0.993360844024983 0.492454152923070 0.752682025300184 1 1 1 - 29 0.997993765752881 0.674002876127691 0.995024357501538 1 1 1 - 29 0.162949346495956 0.828570661456728 0.996411616373749 1 1 1 - 29 0.170551538577058 0.666200500186186 0.262252974242310 1 1 1 - 29 0.996400572302441 0.830673130511399 0.257266402755950 1 1 1 - 29 0.997462673565003 0.663463757311677 0.508191591106934 1 1 1 - 29 0.174935616175988 0.833663383417171 0.498430978473310 1 1 1 - 29 0.158698220076688 0.661951706233785 0.759845449732286 1 1 1 - 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29 0.000220829310156 0.002593363054826 0.004617199893685 - 29 -0.001898367241101 -0.002571637924174 0.000262045737876 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459049E+06 - 29 0.1661384723E+03 -0.1678669963E+04 0.1899868406E+02 - 29 0.1661877083E+03 -0.1678551334E+04 0.1899997880E+02 - 29 0.1661749024E+03 -0.1678463883E+04 0.1900015063E+02 - 29 0.1661957726E+03 -0.1678356031E+04 0.1900134763E+02 - 29 0.1662137810E+03 -0.1678352394E+04 0.1900059674E+02 - 29 0.1662193638E+03 -0.1678246151E+04 0.1900194842E+02 - 29 0.1661508316E+03 -0.1678631240E+04 0.1900087137E+02 - 29 0.1661552544E+03 -0.1678754461E+04 0.1899680256E+02 - 29 0.1661834648E+03 -0.1678513523E+04 0.1899920856E+02 - 29 0.1661490030E+03 -0.1678888703E+04 0.1899600232E+02 - 29 0.1662183550E+03 -0.1678229003E+04 0.1900199627E+02 - 29 0.1661806783E+03 -0.1678543617E+04 0.1899998238E+02 - 29 0.1661835951E+03 -0.1678337527E+04 0.1900083194E+02 - 29 0.1661916155E+03 -0.1678270378E+04 0.1900139502E+02 - 29 0.1661831641E+03 -0.1678519573E+04 0.1899897418E+02 - 29 0.1662373734E+03 -0.1678270998E+04 0.1900214568E+02 - 29 0.1662073703E+03 -0.1678412156E+04 0.1900066299E+02 - 29 0.1661266303E+03 -0.1678640308E+04 0.1900111014E+02 - 29 0.1661512860E+03 -0.1678674828E+04 0.1899798137E+02 - 29 0.1662079771E+03 -0.1678370387E+04 0.1899938470E+02 - 29 0.1661873705E+03 -0.1678386283E+04 0.1899985989E+02 - 29 0.1661881241E+03 -0.1678649301E+04 0.1899763587E+02 - 29 0.1661394258E+03 -0.1678817254E+04 0.1899810678E+02 - 29 0.1661559645E+03 -0.1678417561E+04 0.1900083052E+02 - 29 0.1661426697E+03 -0.1678884745E+04 0.1899541737E+02 - 29 0.1662175730E+03 -0.1678244371E+04 0.1900172661E+02 - 29 0.1662409747E+03 -0.1678190482E+04 0.1900162422E+02 - 29 0.1661781971E+03 -0.1678626290E+04 0.1899793005E+02 - 29 0.1661879607E+03 -0.1678189668E+04 0.1900323023E+02 - 29 0.1661349355E+03 -0.1678684418E+04 0.1899756457E+02 - 29 0.1662138804E+03 -0.1678286724E+04 0.1900062359E+02 - 29 0.1661373876E+03 -0.1678632342E+04 0.1899931602E+02 - 29 0.1661685534E+03 -0.1678501736E+04 0.1900087667E+02 - 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29 0.1662237267E+03 -0.1678187976E+04 0.1900201808E+02 - 29 0.1661809145E+03 -0.1678356665E+04 0.1900009285E+02 - 29 0.1661207025E+03 -0.1678618665E+04 0.1899883599E+02 - 29 0.1661587007E+03 -0.1678481865E+04 0.1900007534E+02 - 29 0.1662010774E+03 -0.1678259659E+04 0.1900167893E+02 - 29 0.1662242428E+03 -0.1678186863E+04 0.1900138267E+02 - 29 0.1661453096E+03 -0.1678482730E+04 0.1899939229E+02 - 29 0.1661602918E+03 -0.1678688639E+04 0.1899852871E+02 - 29 0.1661390533E+03 -0.1678505200E+04 0.1900092649E+02 - 29 0.1661946241E+03 -0.1678423065E+04 0.1899952954E+02 - 29 0.1661561796E+03 -0.1678522911E+04 0.1899859923E+02 - 29 0.1661912441E+03 -0.1678334966E+04 0.1900234408E+02 - 29 0.1662014339E+03 -0.1678517600E+04 0.1899870825E+02 - 29 0.1661728681E+03 -0.1678504386E+04 0.1899969800E+02 - 29 0.1662056139E+03 -0.1678345733E+04 0.1899972451E+02 - 29 0.1661895317E+03 -0.1678190192E+04 0.1900307313E+02 - 29 0.1661875560E+03 -0.1678433330E+04 0.1899945705E+02 - 29 0.1661434981E+03 -0.1678732869E+04 0.1899788080E+02 - 29 0.1662157033E+03 -0.1678226281E+04 0.1900264182E+02 - 29 0.1662040477E+03 -0.1678470704E+04 0.1899871231E+02 - 29 0.1661848287E+03 -0.1678484489E+04 0.1899970415E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3700000000E+02, Etot,Ep,Ek (eV) = -0.3576757255E+06 -0.3576805487E+06 0.4823165694E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3700000000E+02 0.51825E+03 0.30000E+03 0.22995E+03 0.10000E+03 0.85083E+04 - TOTAL MOMENTUM - 0.16727E+01 -0.15672E+01 0.71150E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1065795818E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730558E+03 -0.101835E+01 -0.126414E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.101835E+01 0.730424E+03 -0.321039E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.126399E+00 -0.321054E+00 0.731355E+03 - Pressure Internal(Hartree/bohr^3) - -0.4654306359E-02 0.6487799643E-05 0.8053222498E-06 - 0.6487799643E-05 -0.4653455625E-02 0.2045350988E-05 - 0.8053222498E-06 0.2045350988E-05 -0.4659385087E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997797104794074 0.998772126886557 0.004565760815859 1 1 1 - 29 0.162229302427125 0.173113194678132 0.991895443422075 1 1 1 - 29 0.160103573168406 0.994172646116034 0.248727596507677 1 1 1 - 29 0.005767219131000 0.163692899325276 0.258524462494792 1 1 1 - 29 0.991090541896607 0.001041064366111 0.487362267742255 1 1 1 - 29 0.162905013765004 0.161217315741990 0.497378893840267 1 1 1 - 29 0.172243697102714 0.995826464422323 0.740530030455301 1 1 1 - 29 0.003401263130533 0.166590676625404 0.739169855474785 1 1 1 - 29 0.997434701015306 0.325712919423516 0.005299848505762 1 1 1 - 29 0.157666515892930 0.491871375786749 0.012037124000506 1 1 1 - 29 0.172233031551414 0.334165822783470 0.265561060435703 1 1 1 - 29 0.003962133891289 0.506457305466722 0.255383520163829 1 1 1 - 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29 0.662220554169422 0.838519562465659 0.258332821804427 1 1 1 - 29 0.673013090918989 0.661889241174703 0.496558502165260 1 1 1 - 29 0.837977641737826 0.825560763004065 0.498501637054133 1 1 1 - 29 0.831743586528979 0.670887215854308 0.758309911073671 1 1 1 - 29 0.666901373194993 0.836878572876020 0.757441914181223 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.272629232754325 -0.097186556462326 0.529858991552020 - 29 -0.138317538942620 0.774947256568811 -0.329239052526612 - 29 -0.594396538602247 -0.203474805835818 0.108734024489717 - 29 0.542073617629584 -0.496923883183651 0.484003569435993 - 29 -0.231031898078418 0.209153119605297 -0.607520108165647 - 29 -0.466466809231054 -0.174761133699360 -0.389280499787041 - 29 0.386018163208198 -0.199644290948168 -0.580258626639580 - 29 0.413006801543568 0.306610851958103 -0.514557341039465 - 29 -0.122686130570514 -0.267519638654000 -0.086961555964109 - 29 -0.544258593872688 -0.392513675104212 0.462112235587823 - 29 0.750502568370885 0.009166456178268 0.344859554385169 - 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29 -0.493001976775661 0.559089479984408 -0.426019657736536 - 29 -0.631940583616380 -0.444553150789687 0.277359172385882 - 29 0.432932190203051 0.072252613293136 -0.067719559758515 - 29 -0.544314235469868 0.152217460935449 -0.498652116865621 - 29 -0.137690364861768 -0.036802796928401 0.568571738845303 - 29 -0.127596078534557 0.204313640623251 -0.595647170620519 - 29 -0.617975943712096 0.065479439547976 -0.008893482562458 - 29 0.247596212525778 0.267533706966862 -0.179579266836657 - 29 -0.016532727199147 -0.238742090162647 0.044604984204370 - 29 -0.687892193383506 -0.637666484907678 -0.196569684193245 - 29 -0.150582230976439 0.468118452728575 0.693501762275742 - 29 0.327856283048147 -0.662201605743235 0.212869432343687 - 29 0.514239257005377 -0.166189566192401 0.028866367991933 - 29 -0.575529824484895 -0.347820471922246 -0.563101225328725 - 29 -0.485701461911369 0.294769295134603 -0.447346142780716 - 29 -0.640825701405780 0.266076923442867 0.683676121490334 - 29 0.357073830812259 0.006293967884429 -0.052113288876444 - 29 0.499654352266611 0.572513625019778 0.125882039113523 - 29 -0.353989824100304 0.314795633236904 -0.704319677355988 - 29 0.558413436727158 -0.050143358346081 -0.548696219242079 - 29 0.257394248036052 -0.067992066134454 0.494863352846875 - 29 -0.096027248761843 0.609612857822763 -0.044663214674313 - 29 -0.632085486217306 0.576824740618058 0.267664668547984 - 29 0.652499772983697 -0.427757205110985 -0.163397109899334 - 29 0.756090757299961 -0.577360172049222 -0.067837809036309 - 29 -0.295083417382586 0.292390493856907 0.365282925882965 - 29 0.182668366366949 0.762059842563913 0.654696667032414 - Velocity (bohr/fs) - 29 -0.000107941472326 -0.000240942619879 -0.002579121368189 - 29 -0.006786760823099 0.001515465810365 -0.004530477574396 - 29 -0.002426943511682 -0.007221909321373 -0.003840859343217 - 29 0.003208896178908 0.002879601310145 0.002969453716891 - 29 -0.011232395628746 -0.002065280570329 -0.004816649747417 - 29 0.000331670216908 -0.005579064899450 0.001699408378070 - 29 0.002927879541221 -0.004380646145942 -0.003278317558161 - 29 0.000699993081445 -0.004388363852012 -0.004948545574238 - 29 -0.001253478969806 -0.009659893822512 0.007144511724392 - 29 -0.007617624138633 -0.007442241625123 0.006778596140628 - 29 -0.001330399311902 0.001124403899383 0.012368708596230 - 29 0.002239637214539 0.004705903062143 0.004921337224773 - 29 -0.000212078955646 -0.000675027422573 -0.001050474547411 - 29 -0.001655543953860 0.001290436298285 0.011012156474643 - 29 0.011312940843966 -0.000711958829344 -0.003677799165748 - 29 -0.003786178378683 -0.004126422464560 0.005584682248950 - 29 -0.003316103760735 0.005642129633816 -0.000811305674599 - 29 -0.001052169048999 -0.001601785743125 -0.000789590113487 - 29 0.004171722913069 0.001340620369567 0.008966705213536 - 29 -0.000223312665290 -0.005103236000944 0.005493722930702 - 29 0.000011873075688 -0.003903595920086 0.007632384411924 - 29 0.006690431634528 -0.003008233960897 0.002688436780696 - 29 -0.004742241152955 -0.007672193967929 0.006320264732762 - 29 0.000181977100710 0.009846003873084 -0.008012272921183 - 29 0.000528358744482 0.005125329206286 0.006320272816229 - 29 0.001853557275173 -0.002842886103795 -0.009342089229328 - 29 0.002059368513153 0.003046130032396 -0.002814784914533 - 29 -0.002727826045868 -0.003247567129769 0.008186751671892 - 29 0.006581211983285 0.006916359118987 -0.002943571346720 - 29 0.004561084848955 0.004274247382640 -0.001753501171404 - 29 0.007002699715469 -0.002140959593391 -0.010306859868861 - 29 0.006114770862098 -0.003763299226490 -0.003670911134150 - 29 -0.001289702348551 -0.007960799851924 0.005550822660322 - 29 0.000529523754753 -0.003442269738011 0.005689713697799 - 29 0.002282732320770 -0.002751369433429 -0.009021596837532 - 29 -0.000570240142797 0.001678453480999 0.002046036592149 - 29 0.007437936864534 0.000210419779886 0.001085562007804 - 29 -0.002363913785653 -0.002909613308749 0.000458087170934 - 29 -0.000045455067133 0.000710771710210 0.010820943604467 - 29 -0.001378757506276 -0.003154966905136 0.017134042060727 - 29 0.001083453605148 0.004540074702929 0.010161822398951 - 29 0.003220420115135 -0.002464555540254 0.004393604890405 - 29 0.000289815108593 -0.000505661837884 0.008828690149924 - 29 -0.001198006652821 0.005170853157995 0.003454659187990 - 29 0.001921623793659 -0.006378010864813 0.012061586476163 - 29 0.002061051998370 -0.000012581479911 0.001927926650794 - 29 -0.000788779019856 -0.001827869076101 0.007820800517090 - 29 0.007855404885742 -0.000292254310660 0.006951546065202 - 29 -0.001259889986489 0.001142751503303 -0.006066404087595 - 29 0.003303379802056 -0.005995562569690 -0.000875935003971 - 29 -0.008860619141036 0.004048671782248 -0.005086077852354 - 29 -0.006960836189436 -0.001729592876673 -0.003048964838238 - 29 0.005822202684499 0.004039932931811 -0.003742550011219 - 29 -0.005670705440205 0.006134316306625 0.001124935693944 - 29 -0.004188649833847 -0.002568783577822 -0.002884683065621 - 29 0.007498914209884 0.007402089273062 0.000072107618466 - 29 0.006707765630429 0.001621996906131 -0.002921207737276 - 29 0.006906958465820 0.000653067389063 0.007808532495310 - 29 -0.006674851718711 -0.004882582247945 0.004007920179568 - 29 -0.003053514404559 0.003840044343649 -0.003651529375722 - 29 0.000041954605803 0.006971011077891 0.003252353885518 - 29 0.001071747280736 -0.002884399475680 -0.009079685152979 - 29 -0.001249115151304 0.002423677534312 0.002546463865155 - 29 0.002318494774136 0.006194083972091 -0.001609566679849 - 29 0.003406439913298 -0.000819922062218 -0.002830770677574 - 29 -0.002113753711958 0.005887207567035 0.005644775652147 - 29 -0.002878132924269 0.002673568527707 -0.004033008680334 - 29 0.001061044103966 0.001388417421646 0.005983936529586 - 29 0.001480895097979 -0.002102244175728 -0.001746005905369 - 29 -0.001233865939138 -0.004805976754005 -0.001341876241816 - 29 0.000336818359183 0.002822484557598 0.005074679362503 - 29 -0.002187665970567 -0.003119113592235 0.000095158291759 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459072E+06 - 29 0.1661387935E+03 -0.1678678494E+04 0.1899865810E+02 - 29 0.1661895646E+03 -0.1678556088E+04 0.1899991736E+02 - 29 0.1661746550E+03 -0.1678467325E+04 0.1900013605E+02 - 29 0.1661955386E+03 -0.1678353605E+04 0.1900136481E+02 - 29 0.1662137572E+03 -0.1678348693E+04 0.1900053153E+02 - 29 0.1662214194E+03 -0.1678246420E+04 0.1900209200E+02 - 29 0.1661513382E+03 -0.1678634255E+04 0.1900092689E+02 - 29 0.1661564174E+03 -0.1678771355E+04 0.1899668398E+02 - 29 0.1661855947E+03 -0.1678509335E+04 0.1899917214E+02 - 29 0.1661502955E+03 -0.1678896098E+04 0.1899587082E+02 - 29 0.1662183949E+03 -0.1678242025E+04 0.1900207961E+02 - 29 0.1661840410E+03 -0.1678548764E+04 0.1900006592E+02 - 29 0.1661830215E+03 -0.1678341468E+04 0.1900085158E+02 - 29 0.1661939971E+03 -0.1678265898E+04 0.1900147791E+02 - 29 0.1661850544E+03 -0.1678511804E+04 0.1899880685E+02 - 29 0.1662382324E+03 -0.1678278232E+04 0.1900221580E+02 - 29 0.1662093395E+03 -0.1678413193E+04 0.1900066324E+02 - 29 0.1661267135E+03 -0.1678642658E+04 0.1900119442E+02 - 29 0.1661523331E+03 -0.1678672032E+04 0.1899787811E+02 - 29 0.1662088438E+03 -0.1678377246E+04 0.1899931074E+02 - 29 0.1661883068E+03 -0.1678384757E+04 0.1899982069E+02 - 29 0.1661900169E+03 -0.1678653631E+04 0.1899754132E+02 - 29 0.1661414908E+03 -0.1678823436E+04 0.1899810089E+02 - 29 0.1661568089E+03 -0.1678422457E+04 0.1900085641E+02 - 29 0.1661439986E+03 -0.1678903802E+04 0.1899530357E+02 - 29 0.1662200987E+03 -0.1678235698E+04 0.1900184635E+02 - 29 0.1662415735E+03 -0.1678178050E+04 0.1900150353E+02 - 29 0.1661807533E+03 -0.1678612241E+04 0.1899784933E+02 - 29 0.1661897708E+03 -0.1678181841E+04 0.1900341832E+02 - 29 0.1661358611E+03 -0.1678677892E+04 0.1899744280E+02 - 29 0.1662165654E+03 -0.1678282735E+04 0.1900063831E+02 - 29 0.1661377521E+03 -0.1678639147E+04 0.1899942159E+02 - 29 0.1661679074E+03 -0.1678493653E+04 0.1900084351E+02 - 29 0.1661884082E+03 -0.1678317315E+04 0.1900300180E+02 - 29 0.1661815423E+03 -0.1678431175E+04 0.1899917076E+02 - 29 0.1661874613E+03 -0.1678446061E+04 0.1899912928E+02 - 29 0.1662324787E+03 -0.1678463491E+04 0.1899863853E+02 - 29 0.1662718495E+03 -0.1678242354E+04 0.1900187110E+02 - 29 0.1661905989E+03 -0.1678350427E+04 0.1899953629E+02 - 29 0.1661629184E+03 -0.1678415318E+04 0.1900067015E+02 - 29 0.1661685772E+03 -0.1678520936E+04 0.1900149436E+02 - 29 0.1662062817E+03 -0.1678361672E+04 0.1900010634E+02 - 29 0.1661770752E+03 -0.1678468849E+04 0.1899870887E+02 - 29 0.1662192960E+03 -0.1678274503E+04 0.1900168187E+02 - 29 0.1661762292E+03 -0.1678519568E+04 0.1899897308E+02 - 29 0.1662058962E+03 -0.1678387449E+04 0.1900091906E+02 - 29 0.1661708432E+03 -0.1678445045E+04 0.1900030002E+02 - 29 0.1661453364E+03 -0.1678690652E+04 0.1899797032E+02 - 29 0.1662501173E+03 -0.1678059082E+04 0.1900185961E+02 - 29 0.1661908603E+03 -0.1678459532E+04 0.1899945803E+02 - 29 0.1662114030E+03 -0.1678411001E+04 0.1899844311E+02 - 29 0.1662268209E+03 -0.1678180592E+04 0.1900209735E+02 - 29 0.1661841876E+03 -0.1678345040E+04 0.1900002633E+02 - 29 0.1661216518E+03 -0.1678613533E+04 0.1899890684E+02 - 29 0.1661599548E+03 -0.1678474425E+04 0.1900002674E+02 - 29 0.1662034366E+03 -0.1678262187E+04 0.1900181357E+02 - 29 0.1662256035E+03 -0.1678186118E+04 0.1900140684E+02 - 29 0.1661455789E+03 -0.1678494894E+04 0.1899946456E+02 - 29 0.1661618022E+03 -0.1678704173E+04 0.1899856344E+02 - 29 0.1661405314E+03 -0.1678502845E+04 0.1900102173E+02 - 29 0.1661958526E+03 -0.1678446628E+04 0.1899963845E+02 - 29 0.1661563549E+03 -0.1678522748E+04 0.1899851398E+02 - 29 0.1661917371E+03 -0.1678318146E+04 0.1900238915E+02 - 29 0.1662023936E+03 -0.1678516736E+04 0.1899861264E+02 - 29 0.1661758886E+03 -0.1678496972E+04 0.1899971927E+02 - 29 0.1662072161E+03 -0.1678363868E+04 0.1899975699E+02 - 29 0.1661914344E+03 -0.1678173609E+04 0.1900314837E+02 - 29 0.1661883632E+03 -0.1678420140E+04 0.1899939059E+02 - 29 0.1661450961E+03 -0.1678732193E+04 0.1899790987E+02 - 29 0.1662176539E+03 -0.1678221123E+04 0.1900274595E+02 - 29 0.1662059163E+03 -0.1678484404E+04 0.1899871811E+02 - 29 0.1661856284E+03 -0.1678479451E+04 0.1899966392E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3800000000E+02, Etot,Ep,Ek (eV) = -0.3576745889E+06 -0.3576804421E+06 0.5853147116E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3800000000E+02 0.62892E+03 0.30000E+03 0.24045E+03 0.10000E+03 0.91372E+04 - TOTAL MOMENTUM - 0.18612E+01 -0.17441E+01 0.79159E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9305343600E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730227E+03 -0.108624E+01 -0.714739E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.108623E+01 0.730064E+03 -0.304847E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.714480E-01 -0.304858E+00 0.731089E+03 - Pressure Internal(Hartree/bohr^3) - -0.4652199861E-02 0.6920288382E-05 0.4552699267E-06 - 0.6920288382E-05 -0.4651161660E-02 0.1942180906E-05 - 0.4552699267E-06 0.1942180906E-05 -0.4657690448E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997793471925835 0.998760444248197 0.004361720278308 1 1 1 - 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29 -0.002628752576286 0.325219178777900 0.005850594088600 1 1 1 - 29 0.157279489742739 0.491492287389103 0.012553953598261 1 1 1 - 29 0.172159529519180 0.334223447346740 0.266509328217888 1 1 1 - 29 0.004075127387423 0.506695992341879 0.255762033953411 1 1 1 - 29 0.000981678707383 0.334405568299949 0.507373723220284 1 1 1 - 29 0.163161277391894 0.497699346495291 0.512923013735900 1 1 1 - 29 0.177039557410415 0.334103174396585 0.742890232763788 1 1 1 - 29 -0.007007179393491 0.492053057161172 0.753496287194418 1 1 1 - 29 -0.002328565558532 0.674551301380713 -0.005093933077218 1 1 1 - 29 0.162847073752441 0.828414964971806 -0.003703508017008 1 1 1 - 29 0.170957037624869 0.666330810922221 0.263560344303262 1 1 1 - 29 -0.003621134094419 0.830177086698745 0.258067402533653 1 1 1 - 29 -0.002536172350464 0.663084320694812 0.509304413558013 1 1 1 - 29 0.175585938288405 0.833370977609749 0.498822959883888 1 1 1 - 29 0.158237265619240 0.661205955038548 0.760766961557659 1 1 1 - 29 -0.001605160482483 0.840666534993015 0.737578488145989 1 1 1 - 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Force (-force, eV/Angstrom) - 29 -0.271650706336975 -0.089068820153785 0.513721308830586 - 29 -0.172147739550320 0.787691781488222 -0.334404755863124 - 29 -0.584211542690391 -0.229559296000175 0.082216314622752 - 29 0.556388118374195 -0.466675036187909 0.483924658376218 - 29 -0.255373709388221 0.180641672267400 -0.595982787886286 - 29 -0.454058741193263 -0.171589371563760 -0.393079370353852 - 29 0.372567722336589 -0.211703231663658 -0.591517377507508 - 29 0.424082745019188 0.294745379999203 -0.520811434596334 - 29 -0.103573382423327 -0.300009055534757 -0.068747518736020 - 29 -0.557820660525668 -0.398920677811631 0.472752269168291 - 29 0.733139540781435 0.012495202565963 0.368575708381897 - 29 0.267969956000565 0.395964657587960 0.026487683006940 - 29 0.140603336044433 0.197159690080220 0.584387604111500 - 29 -0.390266853938872 -0.389017893991277 0.200015418743906 - 29 0.465060771439628 0.291814224296470 -0.336110286625150 - 29 -0.597370333729027 -0.620348911794082 -0.185276529827298 - 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29 -0.615069729012009 0.583620365374829 0.285039226742606 - 29 0.648888944836498 -0.429618504750289 -0.172469410153663 - 29 0.759674461819127 -0.583328658445204 -0.078306127147716 - 29 -0.303919591702915 0.291744874835584 0.382918119143111 - 29 0.172232817461180 0.764346488627733 0.658937460184753 - Velocity (bohr/fs) - 29 -0.000037613677068 -0.000239842688130 -0.003027619266368 - 29 -0.007503759155871 0.001449274253862 -0.004939945671254 - 29 -0.002521560830017 -0.007969322211011 -0.004302195468354 - 29 0.003403690168385 0.003349806594322 0.003157072478949 - 29 -0.012423216730668 -0.002356856734933 -0.005176524995086 - 29 0.000508504951739 -0.006154664151875 0.002009284041575 - 29 0.003142541492053 -0.004811479155150 -0.003469816946472 - 29 0.000651945674830 -0.004973529990731 -0.005348748411098 - 29 -0.001360307060244 -0.010661391096381 0.007972428926546 - 29 -0.008308199619998 -0.008160147606467 0.007400054366767 - 29 -0.001705004068501 0.001247705449496 0.013653050663712 - 29 0.002409676232523 0.005115963430003 0.005468078900867 - 29 -0.000278518874021 -0.000811160336138 -0.001349763720598 - 29 -0.001725466407609 0.001554878917927 0.012195973580002 - 29 0.012450847680982 -0.000877732599954 -0.003991736078631 - 29 -0.004032142127771 -0.004402365324564 0.006270936657392 - 29 -0.003688437914593 0.006127458503942 -0.000783435170126 - 29 -0.001055728601111 -0.001635230788910 -0.000812031325239 - 29 0.004582837689356 0.001531102265947 0.009865261250730 - 29 -0.000104517635164 -0.005682716678344 0.006031730331245 - 29 0.000097754014516 -0.004298579762645 0.008460999281202 - 29 0.007289884965269 -0.003417884887326 0.003123767882859 - 29 -0.005069916519733 -0.008516319084196 0.006943420203528 - 29 0.000278351853513 0.010885866630178 -0.008770316006833 - 29 0.000477006131242 0.005516768604688 0.006985098888071 - 29 0.001897337872694 -0.003011861481398 -0.010228775240709 - 29 0.002134711032883 0.003637500383734 -0.002963909725884 - 29 -0.002868730721141 -0.003735629023955 0.009028599984601 - 29 0.007309276504895 0.007723572115799 -0.003315071691259 - 29 0.004901003767731 0.004683799592070 -0.001839092065714 - 29 0.007680574601541 -0.002229557834707 -0.011349458433975 - 29 0.006789202783052 -0.004018116628676 -0.004191161351337 - 29 -0.001290821578630 -0.008688132039286 0.006030783023774 - 29 0.000549019862314 -0.003715833952849 0.006240446053901 - 29 0.002440187430619 -0.003069790999962 -0.009861935896324 - 29 -0.000616236622805 0.001823975078634 0.002158298649484 - 29 0.008243862438882 0.000036622213660 0.001354008153277 - 29 -0.002479757635900 -0.003004831446914 0.000367421807771 - 29 -0.000184578385176 0.000652140671227 0.012089982467453 - 29 -0.001709398672115 -0.003471173008095 0.019089272328380 - 29 0.001016085837116 0.004925062645542 0.011197311527292 - 29 0.003512820027506 -0.002769000526941 0.004709498648832 - 29 0.000465783770333 -0.000610053547196 0.009821566330966 - 29 -0.001384286196625 0.005691172665227 0.003642240932891 - 29 0.001996718015199 -0.006976824680785 0.013429171463070 - 29 0.002441093287680 -0.000184374911184 0.002272098185175 - 29 -0.000686053760154 -0.001900391728804 0.008616423345316 - 29 0.008606008696411 -0.000345148230320 0.007752272966847 - 29 -0.001237067962848 0.001224219221636 -0.006596869540293 - 29 0.003715322501368 -0.006655963556306 -0.001146938950975 - 29 -0.009813852049220 0.004442188739292 -0.005475654010746 - 29 -0.007552641487004 -0.001942160099261 -0.003391268288689 - 29 0.006399104599523 0.004411902378673 -0.004107724230190 - 29 -0.006300404472766 0.006895167021295 0.001237040417945 - 29 -0.004450725516684 -0.002663721816409 -0.003148835344577 - 29 0.008385224589828 0.008089851350923 -0.000131115605513 - 29 0.007361601679912 0.002005187458234 -0.003311702399444 - 29 0.007526854911239 0.000775010523263 0.008677828770813 - 29 -0.007250642828203 -0.005326243611052 0.004626496145861 - 29 -0.003247371650427 0.004180540195298 -0.003924670834673 - 29 0.000238157355067 0.007673175710231 0.003410392848806 - 29 0.001083649401782 -0.003209449615562 -0.010081176117673 - 29 -0.001537985800247 0.002523208829696 0.002793654488453 - 29 0.002685590105621 0.006792770093227 -0.001576634296562 - 29 0.003618915004677 -0.000896552987681 -0.002980992860856 - 29 -0.002429548993189 0.006568268119955 0.006127205949424 - 29 -0.003171613180058 0.002787536832085 -0.004470390659947 - 29 0.001369488125169 0.001368871030519 0.006573845159696 - 29 0.001450401263857 -0.002208986488663 -0.001891672376074 - 29 -0.001602470985234 -0.005171138455587 -0.001470796646173 - 29 0.000465509409528 0.003051717343668 0.005532599358253 - 29 -0.002487732399200 -0.003701570266390 -0.000093195909018 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459041E+06 - 29 0.1661391324E+03 -0.1678679034E+04 0.1899853719E+02 - 29 0.1661914817E+03 -0.1678554695E+04 0.1899980938E+02 - 29 0.1661740821E+03 -0.1678467981E+04 0.1900009437E+02 - 29 0.1661952379E+03 -0.1678347903E+04 0.1900136844E+02 - 29 0.1662140096E+03 -0.1678361416E+04 0.1900057787E+02 - 29 0.1662236510E+03 -0.1678243373E+04 0.1900220203E+02 - 29 0.1661517394E+03 -0.1678630547E+04 0.1900093665E+02 - 29 0.1661574295E+03 -0.1678781209E+04 0.1899646130E+02 - 29 0.1661884671E+03 -0.1678519464E+04 0.1899918137E+02 - 29 0.1661520166E+03 -0.1678923759E+04 0.1899584207E+02 - 29 0.1662173033E+03 -0.1678218303E+04 0.1900196735E+02 - 29 0.1661878547E+03 -0.1678557225E+04 0.1900016098E+02 - 29 0.1661821911E+03 -0.1678342642E+04 0.1900082142E+02 - 29 0.1661971168E+03 -0.1678280988E+04 0.1900164835E+02 - 29 0.1661880314E+03 -0.1678541038E+04 0.1899882325E+02 - 29 0.1662387936E+03 -0.1678286711E+04 0.1900228200E+02 - 29 0.1662112307E+03 -0.1678406904E+04 0.1900062432E+02 - 29 0.1661267301E+03 -0.1678643803E+04 0.1900124326E+02 - 29 0.1661535490E+03 -0.1678673729E+04 0.1899778445E+02 - 29 0.1662098847E+03 -0.1678386937E+04 0.1899920819E+02 - 29 0.1661893995E+03 -0.1678390637E+04 0.1899979088E+02 - 29 0.1661921354E+03 -0.1678663106E+04 0.1899744770E+02 - 29 0.1661437491E+03 -0.1678827391E+04 0.1899810889E+02 - 29 0.1661581801E+03 -0.1678438238E+04 0.1900091062E+02 - 29 0.1661454500E+03 -0.1678922116E+04 0.1899510897E+02 - 29 0.1662232456E+03 -0.1678248360E+04 0.1900211796E+02 - 29 0.1662424672E+03 -0.1678189857E+04 0.1900153870E+02 - 29 0.1661843716E+03 -0.1678627525E+04 0.1899793225E+02 - 29 0.1661919852E+03 -0.1678172017E+04 0.1900355046E+02 - 29 0.1661371968E+03 -0.1678684007E+04 0.1899738964E+02 - 29 0.1662195299E+03 -0.1678276705E+04 0.1900068445E+02 - 29 0.1661376558E+03 -0.1678624223E+04 0.1899940619E+02 - 29 0.1661671179E+03 -0.1678487018E+04 0.1900083642E+02 - 29 0.1661935131E+03 -0.1678321007E+04 0.1900324594E+02 - 29 0.1661838810E+03 -0.1678434848E+04 0.1899909365E+02 - 29 0.1661870909E+03 -0.1678444680E+04 0.1899897861E+02 - 29 0.1662354082E+03 -0.1678466727E+04 0.1899858270E+02 - 29 0.1662728884E+03 -0.1678257849E+04 0.1900191437E+02 - 29 0.1661897770E+03 -0.1678354887E+04 0.1899944863E+02 - 29 0.1661636303E+03 -0.1678423187E+04 0.1900069347E+02 - 29 0.1661702756E+03 -0.1678537987E+04 0.1900165745E+02 - 29 0.1662057801E+03 -0.1678355880E+04 0.1899996432E+02 - 29 0.1661773312E+03 -0.1678462057E+04 0.1899862314E+02 - 29 0.1662215265E+03 -0.1678291909E+04 0.1900179797E+02 - 29 0.1661774745E+03 -0.1678546170E+04 0.1899900862E+02 - 29 0.1662063847E+03 -0.1678374378E+04 0.1900080545E+02 - 29 0.1661722659E+03 -0.1678453874E+04 0.1900041309E+02 - 29 0.1661455027E+03 -0.1678716645E+04 0.1899788644E+02 - 29 0.1662512422E+03 -0.1678052392E+04 0.1900192479E+02 - 29 0.1661929252E+03 -0.1678454957E+04 0.1899939981E+02 - 29 0.1662155767E+03 -0.1678411426E+04 0.1899848808E+02 - 29 0.1662305265E+03 -0.1678182552E+04 0.1900222865E+02 - 29 0.1661874588E+03 -0.1678314317E+04 0.1899985476E+02 - 29 0.1661229965E+03 -0.1678604570E+04 0.1899891846E+02 - 29 0.1661612440E+03 -0.1678466368E+04 0.1900000955E+02 - 29 0.1662061449E+03 -0.1678271992E+04 0.1900198128E+02 - 29 0.1662269155E+03 -0.1678184826E+04 0.1900139539E+02 - 29 0.1661455929E+03 -0.1678495700E+04 0.1899945559E+02 - 29 0.1661633600E+03 -0.1678720269E+04 0.1899857775E+02 - 29 0.1661423130E+03 -0.1678505283E+04 0.1900112232E+02 - 29 0.1661962096E+03 -0.1678438804E+04 0.1899957379E+02 - 29 0.1661567263E+03 -0.1678524289E+04 0.1899838591E+02 - 29 0.1661927762E+03 -0.1678323308E+04 0.1900257380E+02 - 29 0.1662036475E+03 -0.1678533528E+04 0.1899860309E+02 - 29 0.1661792034E+03 -0.1678487994E+04 0.1899971095E+02 - 29 0.1662082204E+03 -0.1678348925E+04 0.1899956415E+02 - 29 0.1661938922E+03 -0.1678167471E+04 0.1900330847E+02 - 29 0.1661894742E+03 -0.1678415767E+04 0.1899940624E+02 - 29 0.1661466171E+03 -0.1678722532E+04 0.1899787415E+02 - 29 0.1662195673E+03 -0.1678209536E+04 0.1900283885E+02 - 29 0.1662076887E+03 -0.1678482832E+04 0.1899861834E+02 - 29 0.1661865537E+03 -0.1678476514E+04 0.1899963702E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.3900000000E+02, Etot,Ep,Ek (eV) = -0.3576734048E+06 -0.3576803268E+06 0.6921990007E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.3900000000E+02 0.74376E+03 0.30000E+03 0.25336E+03 0.10000E+03 0.98810E+04 - TOTAL MOMENTUM - 0.20431E+01 -0.19149E+01 0.86881E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.7480442154E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.730143E+03 -0.115917E+01 -0.641683E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.115920E+01 0.729946E+03 -0.343969E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.641665E-01 -0.343940E+00 0.731080E+03 - Pressure Internal(Hartree/bohr^3) - -0.4651661300E-02 0.7385043098E-05 0.4088034583E-06 - 0.7385043098E-05 -0.4650406722E-02 0.2191296861E-05 - 0.4088034583E-06 0.2191296861E-05 -0.4657636459E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997793452845555 0.998748840326509 0.004124829063486 1 1 1 - 29 0.161500755146707 0.173253906126128 0.991176007221610 1 1 1 - 29 0.159858752372994 0.993398896865425 0.248101039989167 1 1 1 - 29 0.006097686722517 0.164018135308138 0.258984247354788 1 1 1 - 29 0.989884359691774 0.000812234851610 0.486608376966542 1 1 1 - 29 0.162954385005735 0.160619753408686 0.497671518855344 1 1 1 - 29 0.172548809515050 0.995359313227775 0.740024698598150 1 1 1 - 29 0.003464561170690 0.166107791757492 0.738390882690425 1 1 1 - 29 0.997302627478738 0.324677794584433 0.006460924832728 1 1 1 - 29 0.156859864704828 0.491079099112750 0.013114841722756 1 1 1 - 29 0.172067491046794 0.334286963720047 0.267549442403427 1 1 1 - 29 0.004196091702224 0.506954019335893 0.256179871818296 1 1 1 - 29 0.000966498225823 0.334362840382093 0.507264388140965 1 1 1 - 29 0.163076046346672 0.497781327336981 0.513853479711126 1 1 1 - 29 0.177671008482060 0.334056391396310 0.742588528676601 1 1 1 - 29 0.992791450511243 0.491832974950430 0.753977735168836 1 1 1 - 29 0.997483459787512 0.674860191326641 0.994850302410391 1 1 1 - 29 0.162795907039394 0.828334994315757 0.996236685436460 1 1 1 - 29 0.171189278944677 0.666409738493589 0.264310806795022 1 1 1 - 29 0.996376882150652 0.829887319513644 0.258525744851077 1 1 1 - 29 0.997470719235663 0.662866258656312 0.509950279102880 1 1 1 - 29 0.175954003297631 0.833195149271145 0.499066479374484 1 1 1 - 29 0.157983607017333 0.660772331721559 0.761294866942366 1 1 1 - 29 0.998410782322476 0.841219734992434 0.736912994535303 1 1 1 - 29 0.336328286116993 0.008503760711680 0.008104965395855 1 1 1 - 29 0.505966896314397 0.160785139448169 0.983395275354169 1 1 1 - 29 0.505642504088752 0.995525218169302 0.241111824858161 1 1 1 - 29 0.326704187189995 0.168032145952270 0.261340297696020 1 1 1 - 29 0.338302409752655 0.003054709624977 0.499002523215194 1 1 1 - 29 0.508192062470511 0.172032380433155 0.494778895262963 1 1 1 - 29 0.508137303461024 0.995366312995517 0.734776287885073 1 1 1 - 29 0.337746008298101 0.159481297908734 0.750659974512863 1 1 1 - 29 0.328027624082424 0.322851283530287 0.012438109899892 1 1 1 - 29 0.501270948774432 0.495642165281048 0.009501423930062 1 1 1 - 29 0.504242512305859 0.331319304770196 0.234634520745109 1 1 1 - 29 0.332106041661055 0.501868730124432 0.256885088274282 1 1 1 - 29 0.339680233494851 0.338726094774037 0.495820015546587 1 1 1 - 29 0.494633069008649 0.492090575847684 0.507452741195480 1 1 1 - 29 0.503817890059920 0.337810276806856 0.758643299289249 1 1 1 - 29 0.337165236402543 0.496957823934592 0.767835288208085 1 1 1 - 29 0.339068295594626 0.673079578290566 0.015503856047188 1 1 1 - 29 0.504386181281449 0.832351560305396 0.012310987863958 1 1 1 - 29 0.496119205136988 0.667855911170426 0.259926405365053 1 1 1 - 29 0.334738288400253 0.838328897250478 0.261562338624230 1 1 1 - 29 0.338262088405983 0.659341673061157 0.513448555784695 1 1 1 - 29 0.497404444887192 0.837560599691840 0.496514902986540 1 1 1 - 29 0.494475672862337 0.661276486970801 0.762609756115328 1 1 1 - 29 0.342296445559651 0.834285846275251 0.756753803673031 1 1 1 - 29 0.661423890156212 0.001772081624587 0.987418246295432 1 1 1 - 29 0.834427215738004 0.162444764043700 0.005409244043975 1 1 1 - 29 0.826853159665867 0.004879167555000 0.238069069000882 1 1 1 - 29 0.657473448489678 0.166230904498022 0.245162835977063 1 1 1 - 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29 0.1661387923E+03 -0.1678685335E+04 0.1899733774E+02 - 29 0.1662231687E+03 -0.1678283453E+04 0.1900082147E+02 - 29 0.1661378089E+03 -0.1678613262E+04 0.1899945963E+02 - 29 0.1661665037E+03 -0.1678492971E+04 0.1900091142E+02 - 29 0.1661991673E+03 -0.1678318034E+04 0.1900349150E+02 - 29 0.1661862697E+03 -0.1678416725E+04 0.1899892516E+02 - 29 0.1661866602E+03 -0.1678437835E+04 0.1899882164E+02 - 29 0.1662385962E+03 -0.1678462726E+04 0.1899850378E+02 - 29 0.1662741807E+03 -0.1678274955E+04 0.1900199163E+02 - 29 0.1661893710E+03 -0.1678370921E+04 0.1899939779E+02 - 29 0.1661646347E+03 -0.1678426927E+04 0.1900066992E+02 - 29 0.1661713073E+03 -0.1678513874E+04 0.1900158173E+02 - 29 0.1662054195E+03 -0.1678360783E+04 0.1899990040E+02 - 29 0.1661785354E+03 -0.1678486258E+04 0.1899874451E+02 - 29 0.1662238793E+03 -0.1678300574E+04 0.1900187653E+02 - 29 0.1661780868E+03 -0.1678532556E+04 0.1899885977E+02 - 29 0.1662069964E+03 -0.1678362366E+04 0.1900072219E+02 - 29 0.1661740702E+03 -0.1678462297E+04 0.1900055420E+02 - 29 0.1661451767E+03 -0.1678710233E+04 0.1899763562E+02 - 29 0.1662527854E+03 -0.1678056697E+04 0.1900210519E+02 - 29 0.1661952714E+03 -0.1678442308E+04 0.1899935014E+02 - 29 0.1662195919E+03 -0.1678376825E+04 0.1899841468E+02 - 29 0.1662344645E+03 -0.1678169100E+04 0.1900230983E+02 - 29 0.1661920072E+03 -0.1678315882E+04 0.1899991560E+02 - 29 0.1661250295E+03 -0.1678601615E+04 0.1899902326E+02 - 29 0.1661628534E+03 -0.1678462792E+04 0.1900005335E+02 - 29 0.1662083670E+03 -0.1678237658E+04 0.1900197200E+02 - 29 0.1662287033E+03 -0.1678184275E+04 0.1900143022E+02 - 29 0.1661453040E+03 -0.1678473302E+04 0.1899934700E+02 - 29 0.1661646032E+03 -0.1678699863E+04 0.1899840437E+02 - 29 0.1661441035E+03 -0.1678491356E+04 0.1900116138E+02 - 29 0.1661962123E+03 -0.1678407437E+04 0.1899940865E+02 - 29 0.1661576429E+03 -0.1678539853E+04 0.1899834773E+02 - 29 0.1661941702E+03 -0.1678328086E+04 0.1900279838E+02 - 29 0.1662049066E+03 -0.1678544569E+04 0.1899855271E+02 - 29 0.1661830118E+03 -0.1678481368E+04 0.1899976621E+02 - 29 0.1662092952E+03 -0.1678333544E+04 0.1899943022E+02 - 29 0.1661967125E+03 -0.1678163893E+04 0.1900352158E+02 - 29 0.1661909881E+03 -0.1678426889E+04 0.1899951783E+02 - 29 0.1661484095E+03 -0.1678714896E+04 0.1899787945E+02 - 29 0.1662218428E+03 -0.1678203299E+04 0.1900300445E+02 - 29 0.1662098076E+03 -0.1678483128E+04 0.1899855712E+02 - 29 0.1661874487E+03 -0.1678472405E+04 0.1899961715E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4000000000E+02, Etot,Ep,Ek (eV) = -0.3576722972E+06 -0.3576801953E+06 0.7898063158E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4000000000E+02 0.84864E+03 0.30000E+03 0.26824E+03 0.10000E+03 0.10730E+05 - TOTAL MOMENTUM - 0.22022E+01 -0.20639E+01 0.93622E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.5224245770E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729755E+03 -0.121682E+01 -0.845689E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.121683E+01 0.729537E+03 -0.336552E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.845812E-01 -0.336531E+00 0.730782E+03 - Pressure Internal(Hartree/bohr^3) - -0.4649192418E-02 0.7752248570E-05 0.5388185406E-06 - 0.7752248570E-05 -0.4647803002E-02 0.2144072046E-05 - 0.5388185406E-06 0.2144072046E-05 -0.4655736010E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997797402701068 0.998737415803001 0.003856264468833 1 1 1 - 29 0.161088934506778 0.173316588501335 0.990776296378820 1 1 1 - 29 0.159731679682707 0.992962334355122 0.247740961154394 1 1 1 - 29 0.006273944369089 0.164213764117154 0.259230905865020 1 1 1 - 29 0.989201325501775 0.000677881899791 0.486197244628957 1 1 1 - 29 0.162992460037577 0.160282138168544 0.497851770221641 1 1 1 - 29 0.172715087157989 0.995097330769742 0.739755936502965 1 1 1 - 29 0.003491179639280 0.165825622463644 0.737963325389488 1 1 1 - 29 0.997229229438112 0.324093641180088 0.007126048043258 1 1 1 - 29 0.156411657511496 0.490635437421889 0.013714496060529 1 1 1 - 29 0.171957028964694 0.334355795342958 0.268672603792955 1 1 1 - 29 0.004323941410224 0.507228978697481 0.256633862684847 1 1 1 - 29 0.000947919538628 0.334313556500258 0.507133330635465 1 1 1 - 29 0.162989214014300 0.497876034925590 0.514860856930892 1 1 1 - 29 0.178350699524996 0.334000960725592 0.742267867741253 1 1 1 - 29 0.992581186085076 0.491602549766312 0.754505343120235 1 1 1 - 29 0.997279126474084 0.675189008710753 0.994798396618052 1 1 1 - 29 0.162745744775095 0.828255026534158 0.996176251302975 1 1 1 - 29 0.171438970149246 0.666497343141219 0.265119048415562 1 1 1 - 29 0.996381709643875 0.829572046683159 0.259018112415978 1 1 1 - 29 0.997482030614015 0.662631445777408 0.510650508557649 1 1 1 - 29 0.176347082590379 0.833000674183562 0.499341330653198 1 1 1 - 29 0.157717746259356 0.660301956616187 0.761863048103571 1 1 1 - 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29 -0.002627384891367 -0.009268935545741 -0.005123595855458 - 29 0.003672102612206 0.004230479012817 0.003436422699159 - 29 -0.014522286675929 -0.002883178483003 -0.005761563798055 - 29 0.000875797929809 -0.007175881657671 0.002621254440432 - 29 0.003495793893731 -0.005551681007456 -0.003729911486515 - 29 0.000501379663078 -0.006057419996407 -0.006000164676382 - 29 -0.001555608673702 -0.012402599979410 0.009460157401073 - 29 -0.009471259860126 -0.009400752081482 0.008452306456299 - 29 -0.002456847697384 0.001466121097845 0.015905833087737 - 29 0.002689676995800 0.005805179414100 0.006450842045225 - 29 -0.000417931571702 -0.001079009792957 -0.001940993712236 - 29 -0.001788184444285 0.002073718849353 0.014283542243992 - 29 0.014414761041305 -0.001232116187911 -0.004505217357052 - 29 -0.004393355458585 -0.004823018316999 0.007524638019594 - 29 -0.004354377660568 0.006938054833644 -0.000678196827200 - 29 -0.001013697025485 -0.001633764809270 -0.000828562689675 - 29 0.005293512422328 0.001884485545252 0.011433434727046 - 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29 -0.007410714970014 0.008285303919890 0.001427002799752 - 29 -0.004830663761140 -0.002746278251149 -0.003594706490544 - 29 0.009977778269946 0.009247146621285 -0.000591779343457 - 29 0.008491869810977 0.002781347414879 -0.004023755361325 - 29 0.008569323529583 0.001002715455309 0.010238790078217 - 29 -0.008207557884472 -0.006078107407792 0.005792676050141 - 29 -0.003518073009752 0.004741065933529 -0.004346272663295 - 29 0.000658130391083 0.008896880806741 0.003604003700741 - 29 0.001054450673134 -0.003786788600488 -0.011852587019166 - 29 -0.002101678416896 0.002631938311484 0.003215238830053 - 29 0.003386340493741 0.007813074883358 -0.001422366441405 - 29 0.003921130742579 -0.001025797783858 -0.003166269298504 - 29 -0.003031927801525 0.007794590341219 0.006911660690393 - 29 -0.003680120342750 0.002904040813776 -0.005236811201506 - 29 0.001992247664001 0.001255951257375 0.007587072892960 - 29 0.001315162025664 -0.002345424970832 -0.002123951428931 - 29 -0.002369335591611 -0.005755620836045 -0.001683855995284 - 29 0.000746353148536 0.003430697170997 0.006295367646635 - 29 -0.003044680845561 -0.004853395208853 -0.000521255877416 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459046E+06 - 29 0.1661402350E+03 -0.1678695171E+04 0.1899837586E+02 - 29 0.1661970605E+03 -0.1678595776E+04 0.1899981806E+02 - 29 0.1661736477E+03 -0.1678492508E+04 0.1900009291E+02 - 29 0.1661948924E+03 -0.1678355235E+04 0.1900151766E+02 - 29 0.1662138394E+03 -0.1678351825E+04 0.1900051323E+02 - 29 0.1662285438E+03 -0.1678242538E+04 0.1900252593E+02 - 29 0.1661536274E+03 -0.1678655092E+04 0.1900116951E+02 - 29 0.1661602560E+03 -0.1678816187E+04 0.1899606093E+02 - 29 0.1661952432E+03 -0.1678523791E+04 0.1899915824E+02 - 29 0.1661559220E+03 -0.1678958331E+04 0.1899560120E+02 - 29 0.1662169083E+03 -0.1678258733E+04 0.1900228171E+02 - 29 0.1661959289E+03 -0.1678531465E+04 0.1900014190E+02 - 29 0.1661803637E+03 -0.1678343638E+04 0.1900078459E+02 - 29 0.1662034394E+03 -0.1678240362E+04 0.1900171847E+02 - 29 0.1661941257E+03 -0.1678539600E+04 0.1899846663E+02 - 29 0.1662396323E+03 -0.1678280935E+04 0.1900231106E+02 - 29 0.1662165159E+03 -0.1678433561E+04 0.1900076404E+02 - 29 0.1661271694E+03 -0.1678649626E+04 0.1900135507E+02 - 29 0.1661573354E+03 -0.1678684187E+04 0.1899766311E+02 - 29 0.1662117336E+03 -0.1678394680E+04 0.1899893006E+02 - 29 0.1661914599E+03 -0.1678385420E+04 0.1899968008E+02 - 29 0.1661974975E+03 -0.1678681973E+04 0.1899728252E+02 - 29 0.1661502006E+03 -0.1678859048E+04 0.1899823773E+02 - 29 0.1661609223E+03 -0.1678428200E+04 0.1900078540E+02 - 29 0.1661490802E+03 -0.1678964220E+04 0.1899477300E+02 - 29 0.1662290671E+03 -0.1678212591E+04 0.1900237237E+02 - 29 0.1662434869E+03 -0.1678194034E+04 0.1900144503E+02 - 29 0.1661921638E+03 -0.1678613145E+04 0.1899782976E+02 - 29 0.1661978121E+03 -0.1678147086E+04 0.1900390176E+02 - 29 0.1661399264E+03 -0.1678674076E+04 0.1899718866E+02 - 29 0.1662266876E+03 -0.1678272767E+04 0.1900083695E+02 - 29 0.1661384127E+03 -0.1678623669E+04 0.1899960950E+02 - 29 0.1661660929E+03 -0.1678508691E+04 0.1900100363E+02 - 29 0.1662049171E+03 -0.1678282536E+04 0.1900357682E+02 - 29 0.1661895302E+03 -0.1678431150E+04 0.1899890599E+02 - 29 0.1661865695E+03 -0.1678455909E+04 0.1899876450E+02 - 29 0.1662426598E+03 -0.1678487427E+04 0.1899855042E+02 - 29 0.1662752154E+03 -0.1678286520E+04 0.1900200174E+02 - 29 0.1661884110E+03 -0.1678363171E+04 0.1899918613E+02 - 29 0.1661653111E+03 -0.1678406105E+04 0.1900051649E+02 - 29 0.1661730202E+03 -0.1678507921E+04 0.1900163292E+02 - 29 0.1662052644E+03 -0.1678379820E+04 0.1899989272E+02 - 29 0.1661791617E+03 -0.1678482627E+04 0.1899865446E+02 - 29 0.1662254564E+03 -0.1678272280E+04 0.1900173884E+02 - 29 0.1661789363E+03 -0.1678526467E+04 0.1899872690E+02 - 29 0.1662086055E+03 -0.1678392822E+04 0.1900086421E+02 - 29 0.1661755096E+03 -0.1678444992E+04 0.1900052897E+02 - 29 0.1661451558E+03 -0.1678717926E+04 0.1899742720E+02 - 29 0.1662540199E+03 -0.1678062086E+04 0.1900225496E+02 - 29 0.1661983723E+03 -0.1678456649E+04 0.1899941189E+02 - 29 0.1662255041E+03 -0.1678410440E+04 0.1899864713E+02 - 29 0.1662385732E+03 -0.1678160801E+04 0.1900238641E+02 - 29 0.1661973820E+03 -0.1678337181E+04 0.1900005914E+02 - 29 0.1661269407E+03 -0.1678581145E+04 0.1899897970E+02 - 29 0.1661644584E+03 -0.1678467085E+04 0.1900007938E+02 - 29 0.1662108822E+03 -0.1678210024E+04 0.1900198002E+02 - 29 0.1662303121E+03 -0.1678183410E+04 0.1900144975E+02 - 29 0.1661458900E+03 -0.1678491044E+04 0.1899942259E+02 - 29 0.1661660636E+03 -0.1678697710E+04 0.1899832894E+02 - 29 0.1661459789E+03 -0.1678473859E+04 0.1900115630E+02 - 29 0.1661975825E+03 -0.1678437123E+04 0.1899956901E+02 - 29 0.1661583285E+03 -0.1678537728E+04 0.1899816615E+02 - 29 0.1661950409E+03 -0.1678304687E+04 0.1900283057E+02 - 29 0.1662059123E+03 -0.1678538287E+04 0.1899838668E+02 - 29 0.1661872030E+03 -0.1678472971E+04 0.1899979153E+02 - 29 0.1662114755E+03 -0.1678375073E+04 0.1899955627E+02 - 29 0.1661995204E+03 -0.1678156329E+04 0.1900363593E+02 - 29 0.1661918299E+03 -0.1678415358E+04 0.1899945226E+02 - 29 0.1661505369E+03 -0.1678714406E+04 0.1899792657E+02 - 29 0.1662242222E+03 -0.1678208483E+04 0.1900319129E+02 - 29 0.1662123079E+03 -0.1678502070E+04 0.1899856503E+02 - 29 0.1661879964E+03 -0.1678469031E+04 0.1899957109E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4100000000E+02, Etot,Ep,Ek (eV) = -0.3576714382E+06 -0.3576800544E+06 0.8616199196E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4100000000E+02 0.92580E+03 0.30000E+03 0.28428E+03 0.10000E+03 0.11655E+05 - TOTAL MOMENTUM - 0.23201E+01 -0.21746E+01 0.98627E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.2650728459E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729349E+03 -0.129461E+01 -0.287234E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.129460E+01 0.729099E+03 -0.334671E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.287100E-01 -0.334658E+00 0.730453E+03 - 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29 -0.008468625395472 -0.006297500252793 0.006240438840795 - 29 -0.003545653031402 0.004889992872475 -0.004432565850222 - 29 0.000861847922413 0.009284219078598 0.003592718841662 - 29 0.001001635766247 -0.003979495242625 -0.012437304261471 - 29 -0.002334732151473 0.002608913735818 0.003341165579473 - 29 0.003662253039853 0.008115616152117 -0.001287783595742 - 29 0.003956658703410 -0.001063355241568 -0.003158331334784 - 29 -0.003268030820578 0.008216554606655 0.007110971986772 - 29 -0.003838887519982 0.002870043817867 -0.005484670739485 - 29 0.002266153719797 0.001151068225722 0.007895777020498 - 29 0.001198855203209 -0.002344646377546 -0.002179030451864 - 29 -0.002721197523363 -0.005894402035690 -0.001742044647903 - 29 0.000882895006047 0.003531233708261 0.006506377706162 - 29 -0.003251572888141 -0.005337337554326 -0.000744312782998 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459066E+06 - 29 0.1661409692E+03 -0.1678698302E+04 0.1899829111E+02 - 29 0.1662000999E+03 -0.1678599086E+04 0.1899971972E+02 - 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29 0.1662319332E+03 -0.1678191267E+04 0.1900147443E+02 - 29 0.1661464150E+03 -0.1678502136E+04 0.1899948436E+02 - 29 0.1661682812E+03 -0.1678716604E+04 0.1899838619E+02 - 29 0.1661483403E+03 -0.1678476639E+04 0.1900130303E+02 - 29 0.1661985748E+03 -0.1678451961E+04 0.1899963385E+02 - 29 0.1661594129E+03 -0.1678548666E+04 0.1899808475E+02 - 29 0.1661965837E+03 -0.1678301978E+04 0.1900302284E+02 - 29 0.1662071040E+03 -0.1678542715E+04 0.1899827547E+02 - 29 0.1661918606E+03 -0.1678470929E+04 0.1899987947E+02 - 29 0.1662133651E+03 -0.1678394757E+04 0.1899955635E+02 - 29 0.1662024492E+03 -0.1678142595E+04 0.1900376599E+02 - 29 0.1661927236E+03 -0.1678391045E+04 0.1899933598E+02 - 29 0.1661528283E+03 -0.1678705973E+04 0.1899795075E+02 - 29 0.1662260660E+03 -0.1678190579E+04 0.1900325103E+02 - 29 0.1662148850E+03 -0.1678508632E+04 0.1899852874E+02 - 29 0.1661888261E+03 -0.1678468730E+04 0.1899953799E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4200000000E+02, Etot,Ep,Ek (eV) = -0.3576709740E+06 -0.3576799005E+06 0.8926446363E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4200000000E+02 0.95914E+03 0.30000E+03 0.30035E+03 0.10000E+03 0.12615E+05 - TOTAL MOMENTUM - 0.23818E+01 -0.22329E+01 0.10126E+02 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5987697192E-03 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.729063E+03 -0.137682E+01 0.236027E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.137680E+01 0.728798E+03 -0.387135E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.236363E-01 -0.387153E+00 0.730197E+03 - Pressure Internal(Hartree/bohr^3) - -0.4644781879E-02 0.8771500654E-05 -0.1504771797E-06 - 0.8771500654E-05 -0.4643094641E-02 0.2466455168E-05 - -0.1504771797E-06 0.2466455168E-05 -0.4652007036E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997817819170261 0.998715672787635 0.003241611530418 1 1 1 - 29 0.160204767941732 0.173416895618328 0.989929574551550 1 1 1 - 29 0.159479292794791 0.992025458594679 0.246956779030808 1 1 1 - 29 0.006631608718124 0.164655700320916 0.259736443352276 1 1 1 - 29 0.987729203017083 0.000380929413920 0.485339630656154 1 1 1 - 29 0.163093687268988 0.159554951459095 0.498269459951560 1 1 1 - 29 0.173062245403369 0.994538176850094 0.739211855865090 1 1 1 - 29 0.003529462684253 0.165200554461038 0.737068154090061 1 1 1 - 29 0.997072087942969 0.322840092007302 0.008573703778751 1 1 1 - 29 0.155462762388319 0.489688541289864 0.014986097691766 1 1 1 - 29 0.171687571321924 0.334504960369098 0.271087019244650 1 1 1 - 29 0.004591312214782 0.507809757895336 0.257619429526655 1 1 1 - 29 0.000901120448902 0.334198263828116 0.506814943490626 1 1 1 - 29 0.162819156728407 0.498097743768472 0.517033861113701 1 1 1 - 29 0.179804681834536 0.333865412278932 0.741594309374111 1 1 1 - 29 0.992150558876510 0.491128041667770 0.755662750598565 1 1 1 - 29 0.996835777571422 0.675882304477177 0.994711913088511 1 1 1 - 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29 0.833156434642376 0.838352171902712 0.012466520055549 1 1 1 - 29 0.830125571170322 0.673355562136238 0.244448052203366 1 1 1 - 29 0.662662221491958 0.838826857157550 0.260973625230284 1 1 1 - 29 0.673336078278811 0.661334845281078 0.495815220423072 1 1 1 - 29 0.837452911389024 0.824214238078710 0.497915011561054 1 1 1 - 29 0.831906972659763 0.671688165776481 0.760507500865227 1 1 1 - 29 0.666203404530719 0.835780304409415 0.757290562149837 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.002182180829739 -0.001284327212364 0.003241611530418 1 1 1 - 29 0.160204767941731 0.173416895618328 -0.010070425448450 1 1 1 - 29 0.159479292794790 -0.007974541405321 0.246956779030808 1 1 1 - 29 0.006631608718123 0.164655700320916 0.259736443352276 1 1 1 - 29 -0.012270796982918 0.000380929413920 0.485339630656154 1 1 1 - 29 0.163093687268988 0.159554951459095 0.498269459951560 1 1 1 - 29 0.173062245403368 -0.005461823149905 0.739211855865091 1 1 1 - 29 0.003529462684253 0.165200554461038 0.737068154090061 1 1 1 - 29 -0.002927912057030 0.322840092007302 0.008573703778751 1 1 1 - 29 0.155462762388319 0.489688541289864 0.014986097691766 1 1 1 - 29 0.171687571321923 0.334504960369098 0.271087019244650 1 1 1 - 29 0.004591312214782 0.507809757895337 0.257619429526655 1 1 1 - 29 0.000901120448903 0.334198263828117 0.506814943490626 1 1 1 - 29 0.162819156728407 0.498097743768473 0.517033861113701 1 1 1 - 29 0.179804681834536 0.333865412278933 0.741594309374111 1 1 1 - 29 -0.007849441123490 0.491128041667770 0.755662750598566 1 1 1 - 29 -0.003164222428578 0.675882304477177 -0.005288086911488 1 1 1 - 29 0.162653049718401 0.828102070907073 -0.003941871010864 1 1 1 - 29 0.171972624891738 0.666692481070607 0.266851225565681 1 1 1 - 29 -0.003586614824181 0.828886960223654 0.260068389357343 1 1 1 - 29 -0.002482415065416 0.662128887652681 0.512165417474541 1 1 1 - 29 0.177179910363209 0.832569106402067 0.499969815766411 1 1 1 - 29 0.157170547816103 0.659284678526792 0.763081226766749 1 1 1 - 29 -0.001511236644521 0.843101867716857 0.734686126577616 1 1 1 - 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29 0.675436667122157 0.330007402084574 -0.000799864829549 1 1 1 - 29 0.843660333289030 0.498937732922243 0.012088315511940 1 1 1 - 29 0.822519009894196 0.326021425454635 0.248510069196987 1 1 1 - 29 0.660712399979205 0.505411093920090 0.240304104127145 1 1 1 - 29 0.661387383637694 0.341931364960404 0.512215030330628 1 1 1 - 29 0.836851888480140 0.497496214939124 0.487427886847718 1 1 1 - 29 0.836492211943222 0.339966732036568 0.754820102567819 1 1 1 - 29 0.666019558624444 0.507931187239028 0.739865130491213 1 1 1 - 29 0.673811314050565 0.665492369164864 -0.009640281381052 1 1 1 - 29 0.833156434642376 0.838352171902710 0.012466520055549 1 1 1 - 29 0.830125571170322 0.673355562136238 0.244448052203367 1 1 1 - 29 0.662662221491958 0.838826857157550 0.260973625230285 1 1 1 - 29 0.673336078278811 0.661334845281078 0.495815220423072 1 1 1 - 29 0.837452911389024 0.824214238078709 0.497915011561054 1 1 1 - 29 0.831906972659763 0.671688165776481 0.760507500865227 1 1 1 - 29 0.666203404530719 0.835780304409414 0.757290562149838 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.268143522339068 -0.055438439366735 0.424923913297575 - 29 -0.338852819292026 0.848610326930858 -0.349293178320599 - 29 -0.516836020269480 -0.346930432485920 -0.044617271778912 - 29 0.609326658890629 -0.300389424831959 0.461598574993719 - 29 -0.353708080435872 0.046934531877370 -0.525403467947387 - 29 -0.391031167764537 -0.158649695188158 -0.386547391364718 - 29 0.295669424450081 -0.270240666649061 -0.637622886005218 - 29 0.469282743209862 0.231410763817997 -0.537078918500854 - 29 -0.015706200552392 -0.465612633696821 0.027482393298578 - 29 -0.620086287923092 -0.420652973236641 0.518615960135296 - 29 0.611174153522413 0.017264205702408 0.480701577074901 - 29 0.229783444690907 0.396325680848157 0.037550643901893 - 29 0.149356775703718 0.173788325763090 0.443656943772031 - 29 -0.448394206273191 -0.336842266631333 0.336803592222115 - 29 0.630727934116099 0.377896658199455 -0.387977336158601 - 29 -0.614667095405461 -0.600186023294240 -0.122819610383961 - 29 -0.038676131132251 0.506813957197930 -0.409884184939509 - 29 -0.370689808435232 -0.471309689730728 -0.190857747128305 - 29 0.232106456930187 -0.085181452752229 0.410561994866152 - 29 -0.489508066166577 -0.033644904181570 0.338662624402737 - 29 -0.220805250566316 -0.220748039419738 0.143540340908475 - 29 0.506663558466768 0.168597978032880 -0.486041076952557 - 29 -0.727975371069095 -0.178857043933511 0.246184551536541 - 29 -0.258664246899629 0.440338120541577 -0.607217746321958 - 29 0.399616313960440 0.643471150484645 0.258629880033657 - 29 0.496187742864457 -0.494141441106452 -0.633066532535739 - 29 0.509310408128525 -0.708581277619029 -0.605377112620422 - 29 -0.540373324543158 0.274275255972994 0.398034185616770 - 29 0.136176499830624 0.136575515165632 0.046030656589681 - 29 0.542589347210915 0.218367680521378 -0.437611426888544 - 29 0.391630933393679 -0.595890148660259 -0.506645498044192 - 29 0.154285615065460 -0.570865157934866 0.272198938617593 - 29 -0.381424930001048 -0.573351284781986 0.459797583076266 - 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29 -0.347575562811835 0.207102613665158 -0.673823547731671 - 29 -0.765399438151105 -0.017554121029311 0.076547690971381 - 29 0.366911672636001 0.317849208929330 -0.235459198484233 - 29 -0.162232513644992 -0.140666280032491 0.079215146869289 - 29 -0.704825911975880 -0.662560345123982 -0.230020739337297 - 29 0.013316036554747 0.599935419680897 0.699274494983059 - 29 0.377245489006769 -0.643548475057903 0.087234031644445 - 29 0.576326935958783 -0.083080072113049 0.077989930417928 - 29 -0.622566854944295 -0.366139968725421 -0.414703551239482 - 29 -0.576651665163325 0.387327270640057 -0.524104908031384 - 29 -0.533131318749570 0.318549848915465 0.692626113984914 - 29 0.375597366610065 -0.059755151951923 -0.237610497096955 - 29 0.357651233018027 0.543722260635573 0.175609037792421 - 29 -0.304371312741110 0.433213922070342 -0.716691275350695 - 29 0.606352019351314 -0.064737146160492 -0.629191849297528 - 29 0.245318522332886 0.014256730666906 0.617193148748698 - 29 -0.145880132142784 0.659275402118071 -0.149942546351355 - 29 -0.525405499347819 0.585392929546884 0.366916511707800 - 29 0.621947819616600 -0.427366397169799 -0.218396510691201 - 29 0.759562038695606 -0.577349768139059 -0.132233871260673 - 29 -0.343622540208213 0.276388724824964 0.456518018458834 - 29 0.128631131652664 0.755309765016991 0.660551495004673 - Velocity (bohr/fs) - 29 0.000294795315665 -0.000213155976984 -0.004474156102627 - 29 -0.009287885550307 0.000819380418713 -0.005886976722558 - 29 -0.002524324857135 -0.009843492988147 -0.005538408707276 - 29 0.003618962334000 0.004782184341059 0.003440137938936 - 29 -0.015518648509450 -0.003169427562590 -0.005909365584362 - 29 0.001189971210074 -0.007667993094073 0.003066816577842 - 29 0.003593683028166 -0.005855691056112 -0.003664222733822 - 29 0.000271571848740 -0.006700702262685 -0.006175530635150 - 29 -0.001658945136862 -0.013169724352705 0.010234415534142 - 29 -0.009888346228969 -0.009923285186538 0.008844286894051 - 29 -0.003041606382053 0.001578115781213 0.016939965311247 - 29 0.002768425570763 0.006046360667944 0.006960293470743 - 29 -0.000539608906300 -0.001274666558157 -0.002386460171690 - 29 -0.001675518052641 0.002452684026361 0.015276123187425 - 29 0.015248115361998 -0.001545080604159 -0.004653676020264 - 29 -0.004390088947367 -0.004858645993622 0.008224000341287 - 29 -0.004693669953218 0.007208542378115 -0.000493037920248 - 29 -0.000875262169565 -0.001484783630046 -0.000778957093537 - 29 0.005595314084601 0.002096885995844 0.012133172890816 - 29 0.000477785792485 -0.007260185965494 0.007331714509431 - 29 0.000443754396525 -0.005270478048543 0.010674414219535 - 29 0.008688271726898 -0.004629876701456 0.004584850267368 - 29 -0.005595055033193 -0.010744178640086 0.008542287550646 - 29 0.000678853794754 0.013506778838307 -0.010536389858015 - 29 0.000123733317367 0.006262566376263 0.008677102003438 - 29 0.001765578627577 -0.003224669021776 -0.012341981350072 - 29 0.002079677530835 0.005626590446917 -0.003057098627428 - 29 -0.002982280375642 -0.005210662505417 0.011132568132615 - 29 0.009240332612204 0.009854789548189 -0.004354947706100 - 29 0.005564055113072 0.005705783390238 -0.001840051281560 - 29 0.009347635357534 -0.002151557272683 -0.013957421537054 - 29 0.008560476127461 -0.004426839378627 -0.005762003541188 - 29 -0.001106068040390 -0.010403548089704 0.007124118001982 - 29 0.000523729478516 -0.004184239104851 0.007576431157859 - 29 0.002702979466408 -0.003965698188887 -0.011785078468297 - 29 -0.000735831461588 0.002107208917214 0.002277225733545 - 29 0.010373483466788 -0.000759537781034 0.002336769546903 - 29 -0.002516457168064 -0.002859344397585 -0.000039735595088 - 29 -0.000763605766605 0.000301050687062 0.015528667921626 - 29 -0.002873376579258 -0.004226128025011 0.024430907677820 - 29 0.000518479348688 0.005739027443025 0.013819941169025 - 29 0.004212631907082 -0.003624819664049 0.005310301406051 - 29 0.001149478080117 -0.000944113480458 0.012513941012780 - 29 -0.001900790990105 0.006977854507470 0.003809602908867 - 29 0.001947563853047 -0.008383232896830 0.017177249236172 - 29 0.003698501517837 -0.000958005642885 0.003384214752496 - 29 -0.000082273848270 -0.001913172935660 0.010660969176860 - 29 0.010398707048905 -0.000477977318894 0.009944547517766 - 29 -0.000916631943747 0.001349712465931 -0.007781673979952 - 29 0.004876284188583 -0.008370680748282 -0.002192023624225 - 29 -0.012241045704322 0.005426271501618 -0.006194611143412 - 29 -0.008776144553707 -0.002510916392649 -0.004389546963935 - 29 0.007788457574320 0.005269975472225 -0.004987975464561 - 29 -0.007941674789607 0.009062104509294 0.001500067019922 - 29 -0.004809934878718 -0.002580124353924 -0.003758018465046 - 29 0.010809463042825 0.009667974146572 -0.001055507406154 - 29 0.008970485718029 0.003394166889134 -0.004422629379014 - 29 0.008937808261180 0.001146245917819 0.011039712148066 - 29 -0.008516358095575 -0.006360650991100 0.006533585637663 - 29 -0.003476177580580 0.004911529507494 -0.004401829271351 - 29 0.001043784031026 0.009442032039609 0.003487343660706 - 29 0.000919894950315 -0.004071773495942 -0.012708571341205 - 29 -0.002506405275944 0.002519287627060 0.003381625128535 - 29 0.003850456106385 0.008211225170762 -0.001114076721752 - 29 0.003887877762284 -0.001073729975943 -0.003062775328184 - 29 -0.003427951892117 0.008435834252428 0.007125968126976 - 29 -0.003900945265155 0.002757158317472 -0.005592109831035 - 29 0.002483805684961 0.001011840545628 0.008004722655605 - 29 0.001048989842866 -0.002283037296266 -0.002175853623711 - 29 -0.003015381039884 -0.005885145635803 -0.001752679415372 - 29 0.001004704783257 0.003545009825003 0.006550894707933 - 29 -0.003378581306403 -0.005700760044036 -0.000956511852123 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 - 29 0.1661419649E+03 -0.1678696880E+04 0.1899817665E+02 - 29 0.1662031381E+03 -0.1678596525E+04 0.1899958786E+02 - 29 0.1661728410E+03 -0.1678498309E+04 0.1899997740E+02 - 29 0.1661951123E+03 -0.1678366937E+04 0.1900170983E+02 - 29 0.1662149762E+03 -0.1678377874E+04 0.1900056339E+02 - 29 0.1662333036E+03 -0.1678214359E+04 0.1900269957E+02 - 29 0.1661551746E+03 -0.1678640452E+04 0.1900124815E+02 - 29 0.1661633940E+03 -0.1678845215E+04 0.1899561710E+02 - 29 0.1662035619E+03 -0.1678504218E+04 0.1899902883E+02 - 29 0.1661608164E+03 -0.1679002589E+04 0.1899539321E+02 - 29 0.1662142492E+03 -0.1678201186E+04 0.1900192289E+02 - 29 0.1662062703E+03 -0.1678549935E+04 0.1900042122E+02 - 29 0.1661783774E+03 -0.1678347096E+04 0.1900076058E+02 - 29 0.1662115275E+03 -0.1678232536E+04 0.1900188877E+02 - 29 0.1662031826E+03 -0.1678610287E+04 0.1899854029E+02 - 29 0.1662412159E+03 -0.1678326512E+04 0.1900259505E+02 - 29 0.1662217777E+03 -0.1678425404E+04 0.1900070586E+02 - 29 0.1661279935E+03 -0.1678656955E+04 0.1900157271E+02 - 29 0.1661614082E+03 -0.1678690997E+04 0.1899750853E+02 - 29 0.1662145139E+03 -0.1678427562E+04 0.1899869926E+02 - 29 0.1661938653E+03 -0.1678395126E+04 0.1899957786E+02 - 29 0.1662036329E+03 -0.1678704285E+04 0.1899711244E+02 - 29 0.1661567499E+03 -0.1678826248E+04 0.1899809965E+02 - 29 0.1661656845E+03 -0.1678439512E+04 0.1900075754E+02 - 29 0.1661531404E+03 -0.1678996448E+04 0.1899430614E+02 - 29 0.1662356969E+03 -0.1678186765E+04 0.1900266129E+02 - 29 0.1662445281E+03 -0.1678220256E+04 0.1900139190E+02 - 29 0.1662027039E+03 -0.1678624158E+04 0.1899795995E+02 - 29 0.1662058316E+03 -0.1678114747E+04 0.1900424938E+02 - 29 0.1661438724E+03 -0.1678692423E+04 0.1899710906E+02 - 29 0.1662350725E+03 -0.1678287780E+04 0.1900108212E+02 - 29 0.1661392164E+03 -0.1678590042E+04 0.1899968260E+02 - 29 0.1661638623E+03 -0.1678489309E+04 0.1900091171E+02 - 29 0.1662194702E+03 -0.1678287315E+04 0.1900422897E+02 - 29 0.1661966975E+03 -0.1678442839E+04 0.1899870696E+02 - 29 0.1661859073E+03 -0.1678475344E+04 0.1899855448E+02 - 29 0.1662498231E+03 -0.1678473298E+04 0.1899826924E+02 - 29 0.1662774630E+03 -0.1678313873E+04 0.1900203719E+02 - 29 0.1661872840E+03 -0.1678382111E+04 0.1899892987E+02 - 29 0.1661690791E+03 -0.1678446587E+04 0.1900076063E+02 - 29 0.1661769156E+03 -0.1678516303E+04 0.1900188052E+02 - 29 0.1662040156E+03 -0.1678392835E+04 0.1899964412E+02 - 29 0.1661800457E+03 -0.1678459822E+04 0.1899841195E+02 - 29 0.1662311931E+03 -0.1678312928E+04 0.1900201869E+02 - 29 0.1661820329E+03 -0.1678566938E+04 0.1899871255E+02 - 29 0.1662102926E+03 -0.1678380749E+04 0.1900071124E+02 - 29 0.1661788233E+03 -0.1678442297E+04 0.1900065783E+02 - 29 0.1661462048E+03 -0.1678764666E+04 0.1899719534E+02 - 29 0.1662553427E+03 -0.1678031872E+04 0.1900226935E+02 - 29 0.1662043455E+03 -0.1678443570E+04 0.1899935314E+02 - 29 0.1662367455E+03 -0.1678344720E+04 0.1899845907E+02 - 29 0.1662480858E+03 -0.1678145674E+04 0.1900262656E+02 - 29 0.1662073399E+03 -0.1678289086E+04 0.1899977765E+02 - 29 0.1661327110E+03 -0.1678568594E+04 0.1899921310E+02 - 29 0.1661675800E+03 -0.1678450212E+04 0.1900004124E+02 - 29 0.1662185673E+03 -0.1678245031E+04 0.1900248966E+02 - 29 0.1662338559E+03 -0.1678203820E+04 0.1900152078E+02 - 29 0.1661460865E+03 -0.1678476493E+04 0.1899930393E+02 - 29 0.1661703832E+03 -0.1678717333E+04 0.1899834858E+02 - 29 0.1661509724E+03 -0.1678475356E+04 0.1900144083E+02 - 29 0.1661984551E+03 -0.1678421664E+04 0.1899945132E+02 - 29 0.1661609705E+03 -0.1678564249E+04 0.1899798282E+02 - 29 0.1661985669E+03 -0.1678317230E+04 0.1900331830E+02 - 29 0.1662088160E+03 -0.1678576498E+04 0.1899833131E+02 - 29 0.1661965351E+03 -0.1678460077E+04 0.1899992481E+02 - 29 0.1662142520E+03 -0.1678358127E+04 0.1899919919E+02 - 29 0.1662053785E+03 -0.1678112987E+04 0.1900383905E+02 - 29 0.1661947958E+03 -0.1678412955E+04 0.1899952304E+02 - 29 0.1661549662E+03 -0.1678686092E+04 0.1899790825E+02 - 29 0.1662281780E+03 -0.1678173810E+04 0.1900334170E+02 - 29 0.1662177788E+03 -0.1678523250E+04 0.1899849114E+02 - 29 0.1661897583E+03 -0.1678477424E+04 0.1899956976E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4300000000E+02, Etot,Ep,Ek (eV) = -0.3576709883E+06 -0.3576797427E+06 0.8754473505E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4300000000E+02 0.94066E+03 0.30000E+03 0.31524E+03 0.10000E+03 0.13555E+05 - TOTAL MOMENTUM - 0.23797E+01 -0.22312E+01 0.10118E+02 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.2694493197E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728558E+03 -0.145168E+01 0.327476E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.145165E+01 0.728311E+03 -0.371280E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.327491E-01 -0.371282E+00 0.729684E+03 - Pressure Internal(Hartree/bohr^3) - -0.4641566073E-02 0.9248393956E-05 -0.2086362996E-06 - 0.9248393956E-05 -0.4639990404E-02 0.2365390667E-05 - -0.2086362996E-06 0.2365390667E-05 -0.4648737912E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997834048236279 0.998705680437233 0.002910349685081 1 1 1 - 29 0.159754856558901 0.173450865643396 0.989503230955769 1 1 1 - 29 0.159359980958299 0.991548548011317 0.246552702359014 1 1 1 - 29 0.006803578266096 0.164890670911860 0.259982884245127 1 1 1 - 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29 0.115959502934297 0.746878051286396 0.658778226483643 - Velocity (bohr/fs) - 29 0.000371105229690 -0.000198340273765 -0.004589968854153 - 29 -0.009179023424030 0.000573440756724 -0.005783287358072 - 29 -0.002377565588554 -0.009733419076104 -0.005517674737560 - 29 0.003440658058198 0.004858840066892 0.003307501084629 - 29 -0.015405963560864 -0.003176218909004 -0.005759320439546 - 29 0.001298698674189 -0.007618092876610 0.003175021362021 - 29 0.003509899735995 -0.005772495168383 -0.003477359557731 - 29 0.000135056454815 -0.006760974782301 -0.006018143025276 - 29 -0.001656420503333 -0.013021562221971 0.010216019619902 - 29 -0.009702116409676 -0.009795746145393 0.008688173707653 - 29 -0.003209158271110 0.001573123977086 0.016787977029504 - 29 0.002702691256920 0.005930075945615 0.006945923834063 - 29 -0.000582638852736 -0.001322473275062 -0.002506061365068 - 29 -0.001543386844702 0.002545377577646 0.015167085221379 - 29 0.015052442664162 -0.001656173930759 -0.004537623303272 - 29 -0.004210705366345 -0.004684753675815 0.008251920161377 - 29 -0.004679360301405 0.007059288270528 -0.000374110116006 - 29 -0.000768803013719 -0.001349116907926 -0.000724925602541 - 29 0.005524061355314 0.002118567763555 0.012006758343583 - 29 0.000618505741583 -0.007245563298449 0.007228488199487 - 29 0.000506074486884 -0.005202253305863 0.010626287643529 - 29 0.008538247018101 -0.004673277925345 0.004723233720390 - 29 -0.005381167969463 -0.010682247664065 0.008469145906221 - 29 0.000752610226780 0.013365702490743 -0.010351700221391 - 29 0.000007862317310 0.006074166380728 0.008594099614395 - 29 0.001623548907843 -0.003081614977463 -0.012150540560535 - 29 0.001932402059699 0.005821741688937 -0.002880430326826 - 29 -0.002825827609459 -0.005280765921554 0.011007007715378 - 29 0.009193339660284 0.009801004419160 -0.004361444862846 - 29 0.005406917388908 0.005640487418945 -0.001711131443280 - 29 0.009228419921947 -0.001976103068371 -0.013799879491528 - 29 0.008507016034062 -0.004260897341649 -0.005833670607455 - 29 -0.000999040411046 -0.010233260083067 0.006988684044744 - 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29 -0.012127855718946 0.005365033669780 -0.005995545903159 - 29 -0.008547395415205 -0.002501386138931 -0.004412532597650 - 29 0.007675145639387 0.005174518469188 -0.004915350102238 - 29 -0.007886279411482 0.009094387313015 0.001474909550475 - 29 -0.004604994959859 -0.002388358469309 -0.003689144549159 - 29 0.010793078957338 0.009486268798562 -0.001254098725306 - 29 0.008855155983006 0.003575623210289 -0.004440570447242 - 29 0.008766083872246 0.001166116173625 0.011009444890865 - 29 -0.008331248972815 -0.006251854531265 0.006642705448757 - 29 -0.003306524501082 0.004794864311938 -0.004247232017402 - 29 0.001192002330000 0.009343984751887 0.003287758303723 - 29 0.000811063706801 -0.004050148236520 -0.012626740527882 - 29 -0.002602611310417 0.002363576298160 0.003328026495490 - 29 0.003933742129069 0.008078076849444 -0.000907726550716 - 29 0.003710685188591 -0.001054216487197 -0.002878372316136 - 29 -0.003495542473308 0.008424687986067 0.006941284961845 - 29 -0.003855699251820 0.002566328945734 -0.005542973055037 - 29 0.002629520220490 0.000843826092523 0.007892604581708 - 29 0.000871531726449 -0.002159425814339 -0.002110094576037 - 29 -0.003230323736261 -0.005717108469745 -0.001711652544051 - 29 0.001103626282224 0.003464396339066 0.006413428074764 - 29 -0.003411638288072 -0.005912792502613 -0.001145158530443 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 - 29 0.1661430488E+03 -0.1678708459E+04 0.1899812480E+02 - 29 0.1662067493E+03 -0.1678625182E+04 0.1899961235E+02 - 29 0.1661732933E+03 -0.1678526127E+04 0.1900004825E+02 - 29 0.1661949042E+03 -0.1678365549E+04 0.1900174550E+02 - 29 0.1662147840E+03 -0.1678361214E+04 0.1900039254E+02 - 29 0.1662353325E+03 -0.1678195290E+04 0.1900277880E+02 - 29 0.1661566245E+03 -0.1678664196E+04 0.1900146380E+02 - 29 0.1661655028E+03 -0.1678882317E+04 0.1899548396E+02 - 29 0.1662092092E+03 -0.1678540406E+04 0.1899921372E+02 - 29 0.1661627179E+03 -0.1678999656E+04 0.1899504674E+02 - 29 0.1662143783E+03 -0.1678249714E+04 0.1900218906E+02 - 29 0.1662109841E+03 -0.1678532318E+04 0.1900041693E+02 - 29 0.1661774406E+03 -0.1678344999E+04 0.1900071202E+02 - 29 0.1662155348E+03 -0.1678212957E+04 0.1900190367E+02 - 29 0.1662071873E+03 -0.1678610343E+04 0.1899827962E+02 - 29 0.1662410000E+03 -0.1678312619E+04 0.1900246786E+02 - 29 0.1662250984E+03 -0.1678457276E+04 0.1900085713E+02 - 29 0.1661282986E+03 -0.1678656435E+04 0.1900162689E+02 - 29 0.1661640523E+03 -0.1678705459E+04 0.1899749750E+02 - 29 0.1662153572E+03 -0.1678434611E+04 0.1899853156E+02 - 29 0.1661951859E+03 -0.1678408272E+04 0.1899956502E+02 - 29 0.1662068193E+03 -0.1678718839E+04 0.1899702973E+02 - 29 0.1661614013E+03 -0.1678863366E+04 0.1899831491E+02 - 29 0.1661684045E+03 -0.1678450463E+04 0.1900076462E+02 - 29 0.1661551548E+03 -0.1679004065E+04 0.1899408530E+02 - 29 0.1662388156E+03 -0.1678161224E+04 0.1900276314E+02 - 29 0.1662440922E+03 -0.1678196916E+04 0.1900114843E+02 - 29 0.1662082462E+03 -0.1678628850E+04 0.1899803026E+02 - 29 0.1662105607E+03 -0.1678096751E+04 0.1900446921E+02 - 29 0.1661451760E+03 -0.1678672797E+04 0.1899689627E+02 - 29 0.1662393071E+03 -0.1678278751E+04 0.1900110776E+02 - 29 0.1661403754E+03 -0.1678603161E+04 0.1899988847E+02 - 29 0.1661636199E+03 -0.1678522571E+04 0.1900106335E+02 - 29 0.1662267387E+03 -0.1678264296E+04 0.1900439319E+02 - 29 0.1662003294E+03 -0.1678434222E+04 0.1899850230E+02 - 29 0.1661855241E+03 -0.1678490555E+04 0.1899846023E+02 - 29 0.1662543116E+03 -0.1678505450E+04 0.1899835486E+02 - 29 0.1662783486E+03 -0.1678310421E+04 0.1900194358E+02 - 29 0.1661872554E+03 -0.1678400206E+04 0.1899879968E+02 - 29 0.1661712367E+03 -0.1678461164E+04 0.1900068773E+02 - 29 0.1661784863E+03 -0.1678502835E+04 0.1900187514E+02 - 29 0.1662029443E+03 -0.1678379338E+04 0.1899942855E+02 - 29 0.1661816113E+03 -0.1678490087E+04 0.1899856616E+02 - 29 0.1662336977E+03 -0.1678303799E+04 0.1900198525E+02 - 29 0.1661825844E+03 -0.1678537927E+04 0.1899842326E+02 - 29 0.1662114825E+03 -0.1678383319E+04 0.1900069266E+02 - 29 0.1661810126E+03 -0.1678446003E+04 0.1900076010E+02 - 29 0.1661466451E+03 -0.1678772225E+04 0.1899697752E+02 - 29 0.1662566588E+03 -0.1678053724E+04 0.1900251165E+02 - 29 0.1662073842E+03 -0.1678437656E+04 0.1899932401E+02 - 29 0.1662441225E+03 -0.1678375224E+04 0.1899872337E+02 - 29 0.1662536810E+03 -0.1678161791E+04 0.1900285950E+02 - 29 0.1662135957E+03 -0.1678308018E+04 0.1899992106E+02 - 29 0.1661359776E+03 -0.1678555380E+04 0.1899928964E+02 - 29 0.1661692460E+03 -0.1678452732E+04 0.1900007032E+02 - 29 0.1662212810E+03 -0.1678196106E+04 0.1900236949E+02 - 29 0.1662351862E+03 -0.1678189692E+04 0.1900140349E+02 - 29 0.1661470078E+03 -0.1678498453E+04 0.1899937944E+02 - 29 0.1661722776E+03 -0.1678705737E+04 0.1899820936E+02 - 29 0.1661535967E+03 -0.1678469168E+04 0.1900151920E+02 - 29 0.1661994358E+03 -0.1678424953E+04 0.1899944051E+02 - 29 0.1661623970E+03 -0.1678563680E+04 0.1899780885E+02 - 29 0.1662000998E+03 -0.1678291870E+04 0.1900336905E+02 - 29 0.1662099199E+03 -0.1678575470E+04 0.1899817123E+02 - 29 0.1662013207E+03 -0.1678449273E+04 0.1899996234E+02 - 29 0.1662159070E+03 -0.1678375052E+04 0.1899914207E+02 - 29 0.1662089067E+03 -0.1678117938E+04 0.1900410742E+02 - 29 0.1661961946E+03 -0.1678416157E+04 0.1899957825E+02 - 29 0.1661573864E+03 -0.1678676444E+04 0.1899794434E+02 - 29 0.1662305632E+03 -0.1678187041E+04 0.1900357140E+02 - 29 0.1662204333E+03 -0.1678531026E+04 0.1899842818E+02 - 29 0.1661900450E+03 -0.1678467372E+04 0.1899948617E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4400000000E+02, Etot,Ep,Ek (eV) = -0.3576714455E+06 -0.3576795814E+06 0.8135870983E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4400000000E+02 0.87419E+03 0.30000E+03 0.32794E+03 0.10000E+03 0.14429E+05 - TOTAL MOMENTUM - 0.23160E+01 -0.21713E+01 0.98474E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5055769114E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.728035E+03 -0.152445E+01 0.762481E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.152443E+01 0.727796E+03 -0.343630E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.763065E-01 -0.343618E+00 0.729195E+03 - Pressure Internal(Hartree/bohr^3) - -0.4638235135E-02 0.9712025834E-05 -0.4859544091E-06 - 0.9712025834E-05 -0.4636713693E-02 0.2189194311E-05 - -0.4859544091E-06 0.2189194311E-05 -0.4645623577E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997853734267014 0.998696477665734 0.002575294422906 1 1 1 - 29 0.159316433614997 0.173472392492561 0.989090025651158 1 1 1 - 29 0.159249194991484 0.991083470554953 0.246155788612759 1 1 1 - 29 0.006964591271763 0.165125932743271 0.260216587036434 1 1 1 - 29 0.986238233266237 0.000073538948100 0.484503560988048 1 1 1 - 29 0.163219373691069 0.158817682024874 0.498730371804658 1 1 1 - 29 0.173401929079381 0.993979522037693 0.738707054147277 1 1 1 - 29 0.003542533277857 0.164546235836512 0.736194511636133 1 1 1 - 29 0.996911781652785 0.321579881615072 0.010056744047587 1 1 1 - 29 0.154523803781227 0.488740521314869 0.016247343455820 1 1 1 - 29 0.171376993026123 0.334657205326377 0.273524098155359 1 1 1 - 29 0.004852875270804 0.508383663176898 0.258627756167896 1 1 1 - 29 0.000844733394521 0.334070276530105 0.506451143296534 1 1 1 - 29 0.162669789693348 0.498344082204738 0.519235638222699 1 1 1 - 29 0.181261438278230 0.333705129851731 0.740935591171333 1 1 1 - 29 0.991743052114201 0.490674657107096 0.756860666259446 1 1 1 - 29 0.996382914974731 0.676565493505392 0.994657604229713 1 1 1 - 29 0.162578645930978 0.827971505071828 0.995952892908894 1 1 1 - 29 0.172507236592594 0.666897513390597 0.268594223992096 1 1 1 - 29 0.996473243382532 0.828185743732835 0.261117735333712 1 1 1 - 29 0.997566562186064 0.661625420129559 0.513708015577318 1 1 1 - 29 0.178006231156384 0.832116832450070 0.500655478682800 1 1 1 - 29 0.156649765157168 0.658250864051297 0.764310676678641 1 1 1 - 29 0.998561600025375 0.844395383570882 0.733183389812179 1 1 1 - 29 0.336369754307884 0.009991689950855 0.011164696680229 1 1 1 - 29 0.506397650359060 0.160013377839005 0.979028461938660 1 1 1 - 29 0.506146485529399 0.996818615422404 0.240009095978380 1 1 1 - 29 0.325987796667352 0.166822330439941 0.265269332597515 1 1 1 - 29 0.340470575280347 0.005364539640837 0.497476244440266 1 1 1 - 29 0.509514050321057 0.173376764712487 0.494112465308016 1 1 1 - 29 0.510339984819778 0.994844132871912 0.729848909373576 1 1 1 - 29 0.339755110136377 0.158425650274219 0.748650203220766 1 1 1 - 29 0.327754371929403 0.320395147611156 0.014964971224103 1 1 1 - 29 0.501398276686490 0.494647161957096 0.012180136672828 1 1 1 - 29 0.504886625495971 0.330390982816675 0.230460354763243 1 1 1 - 29 0.331932272573225 0.502368269702245 0.257704162584814 1 1 1 - 29 0.342115537520474 0.338568730076226 0.496618121372325 1 1 1 - 29 0.494026641913899 0.491395307919862 0.507458511921641 1 1 1 - 29 0.503652579883177 0.337894662361869 0.764098997993605 1 1 1 - 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29 0.1662403657E+03 -0.1678278301E+04 0.1900223743E+02 - 29 0.1662274609E+03 -0.1678440161E+04 0.1900075163E+02 - 29 0.1661287174E+03 -0.1678652739E+04 0.1900167832E+02 - 29 0.1661661354E+03 -0.1678699365E+04 0.1899735818E+02 - 29 0.1662164196E+03 -0.1678444625E+04 0.1899832153E+02 - 29 0.1661965327E+03 -0.1678427920E+04 0.1899957978E+02 - 29 0.1662102340E+03 -0.1678740915E+04 0.1899698808E+02 - 29 0.1661654693E+03 -0.1678865321E+04 0.1899842178E+02 - 29 0.1661714456E+03 -0.1678461807E+04 0.1900071156E+02 - 29 0.1661578023E+03 -0.1679045481E+04 0.1899405710E+02 - 29 0.1662433149E+03 -0.1678192897E+04 0.1900318980E+02 - 29 0.1662436574E+03 -0.1678184475E+04 0.1900097522E+02 - 29 0.1662133610E+03 -0.1678609654E+04 0.1899791521E+02 - 29 0.1662168175E+03 -0.1678132990E+04 0.1900491178E+02 - 29 0.1661467611E+03 -0.1678666415E+04 0.1899677190E+02 - 29 0.1662421369E+03 -0.1678222187E+04 0.1900086234E+02 - 29 0.1661412104E+03 -0.1678596857E+04 0.1899996705E+02 - 29 0.1661628712E+03 -0.1678526798E+04 0.1900105675E+02 - 29 0.1662341809E+03 -0.1678237170E+04 0.1900454013E+02 - 29 0.1662048566E+03 -0.1678463072E+04 0.1899850540E+02 - 29 0.1661845885E+03 -0.1678485946E+04 0.1899821266E+02 - 29 0.1662581876E+03 -0.1678513281E+04 0.1899832309E+02 - 29 0.1662798793E+03 -0.1678333921E+04 0.1900200316E+02 - 29 0.1661869768E+03 -0.1678395891E+04 0.1899855623E+02 - 29 0.1661718305E+03 -0.1678384939E+04 0.1900020227E+02 - 29 0.1661808694E+03 -0.1678521211E+04 0.1900208786E+02 - 29 0.1662029012E+03 -0.1678413302E+04 0.1899948017E+02 - 29 0.1661821634E+03 -0.1678480908E+04 0.1899841739E+02 - 29 0.1662352150E+03 -0.1678268915E+04 0.1900176731E+02 - 29 0.1661850458E+03 -0.1678597057E+04 0.1899859877E+02 - 29 0.1662132032E+03 -0.1678407634E+04 0.1900081084E+02 - 29 0.1661825329E+03 -0.1678431046E+04 0.1900072677E+02 - 29 0.1661471704E+03 -0.1678786857E+04 0.1899678619E+02 - 29 0.1662569321E+03 -0.1678045942E+04 0.1900258543E+02 - 29 0.1662109721E+03 -0.1678459285E+04 0.1899942543E+02 - 29 0.1662523215E+03 -0.1678431880E+04 0.1899912311E+02 - 29 0.1662580449E+03 -0.1678136486E+04 0.1900283695E+02 - 29 0.1662197770E+03 -0.1678324142E+04 0.1900003375E+02 - 29 0.1661392227E+03 -0.1678525315E+04 0.1899925004E+02 - 29 0.1661708969E+03 -0.1678455371E+04 0.1900010598E+02 - 29 0.1662246031E+03 -0.1678171474E+04 0.1900237219E+02 - 29 0.1662364564E+03 -0.1678184245E+04 0.1900135825E+02 - 29 0.1661479280E+03 -0.1678510099E+04 0.1899939939E+02 - 29 0.1661749735E+03 -0.1678728413E+04 0.1899827955E+02 - 29 0.1661559458E+03 -0.1678451650E+04 0.1900148690E+02 - 29 0.1662003392E+03 -0.1678437314E+04 0.1899951851E+02 - 29 0.1661643506E+03 -0.1678574249E+04 0.1899769290E+02 - 29 0.1662019433E+03 -0.1678276480E+04 0.1900349049E+02 - 29 0.1662106530E+03 -0.1678565850E+04 0.1899796626E+02 - 29 0.1662063588E+03 -0.1678447634E+04 0.1900006034E+02 - 29 0.1662180002E+03 -0.1678409938E+04 0.1899918808E+02 - 29 0.1662123175E+03 -0.1678116503E+04 0.1900429105E+02 - 29 0.1661969664E+03 -0.1678387700E+04 0.1899941891E+02 - 29 0.1661603021E+03 -0.1678686159E+04 0.1899810704E+02 - 29 0.1662321272E+03 -0.1678174786E+04 0.1900366264E+02 - 29 0.1662228229E+03 -0.1678522428E+04 0.1899830496E+02 - 29 0.1661903478E+03 -0.1678462317E+04 0.1899941171E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4500000000E+02, Etot,Ep,Ek (eV) = -0.3576722240E+06 -0.3576794244E+06 0.7200408870E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4500000000E+02 0.77368E+03 0.30000E+03 0.33785E+03 0.10000E+03 0.15203E+05 - TOTAL MOMENTUM - 0.22013E+01 -0.20637E+01 0.93598E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.7003694789E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727568E+03 -0.159407E+01 0.104231E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.159407E+01 0.727381E+03 -0.379156E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.104225E+00 -0.379139E+00 0.728738E+03 - Pressure Internal(Hartree/bohr^3) - -0.4635259327E-02 0.1015563585E-04 -0.6640236217E-06 - 0.1015563585E-04 -0.4634070241E-02 0.2415508621E-05 - -0.6640236217E-06 0.2415508621E-05 -0.4642711287E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997876313552805 0.998688116439175 0.002245312903449 1 1 1 - 29 0.158900565114173 0.173481081901324 0.988699849339291 1 1 1 - 29 0.159149139936772 0.990641811487315 0.245776421844242 1 1 1 - 29 0.007110820369964 0.165354975307099 0.260432307049392 1 1 1 - 29 0.985534069092974 0.999927022515061 0.484119115289743 1 1 1 - 29 0.163286720098676 0.158468726543194 0.498962117286213 1 1 1 - 29 0.173558898828904 0.993718757140959 0.738486094189739 1 1 1 - 29 0.003538764290768 0.164229596701135 0.735793754112689 1 1 1 - 29 0.996834753269562 0.320989203637919 0.010762574968639 1 1 1 - 29 0.154088629629114 0.488296598244356 0.016833047585698 1 1 1 - 29 0.171217586329439 0.334729616031223 0.274671512138298 1 1 1 - 29 0.004973541979512 0.508649806934003 0.259108192477405 1 1 1 - 29 0.000814618168456 0.334005886841225 0.506265953466468 1 1 1 - 29 0.162608123020765 0.498467986426270 0.520275207927149 1 1 1 - 29 0.181942894337899 0.333620055483536 0.740633483600383 1 1 1 - 29 0.991561100994635 0.490470106122427 0.757435490709915 1 1 1 - 29 0.996167674897376 0.676881433232345 0.994644507090995 1 1 1 - 29 0.162550596467668 0.827918627878819 0.995908064255433 1 1 1 - 29 0.172757518849342 0.666996801032305 0.269413475962809 1 1 1 - 29 0.996511929436944 0.827851762139243 0.261607730326518 1 1 1 - 29 0.997594098534931 0.661390057060848 0.514439763945517 1 1 1 - 29 0.178390570946895 0.831897995783039 0.500998380991670 1 1 1 - 29 0.156416354195099 0.657761839545644 0.764891058144622 1 1 1 - 29 0.998601703832317 0.845002472672907 0.732485838671133 1 1 1 - 29 0.336361739214451 0.010259197892720 0.011751202739459 1 1 1 - 29 0.506462929209966 0.159880826279213 0.978206496674396 1 1 1 - 29 0.506225459046241 0.997101022245324 0.239828321356832 1 1 1 - 29 0.325868154107317 0.166573936467778 0.266018446603119 1 1 1 - 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29 0.338807441198225 0.656992086709135 0.520673384824810 1 1 1 - 29 0.498440290311035 0.837290855225326 0.497935658283678 1 1 1 - 29 0.494453065593688 0.660738608147712 0.767094127782145 1 1 1 - 29 0.345210541992965 0.834153501759786 0.760935193976859 1 1 1 - 29 0.661166090791351 0.002149799543713 0.984145784569777 1 1 1 - 29 0.835793144279593 0.160100525915235 0.004485805668049 1 1 1 - 29 0.823424856258950 0.006401258597215 0.235466395964438 1 1 1 - 29 0.655015872754379 0.165528687521334 0.243312452024021 1 1 1 - 29 0.674512303168835 0.006430358595479 0.491899661473159 1 1 1 - 29 0.827338663793939 0.171848182501592 0.502078929674395 1 1 1 - 29 0.823543297276569 0.992525109519505 0.742839652900523 1 1 1 - 29 0.673670093415984 0.178055035671485 0.756989836041542 1 1 1 - 29 0.676694845376375 0.330531589062652 0.998246552423698 1 1 1 - 29 0.844901830693405 0.499105456995342 0.014446796782243 1 1 1 - 29 0.821340735301771 0.325134995581156 0.249945491872022 1 1 1 - 29 0.660251908501332 0.506088166847662 0.239409803870348 1 1 1 - 29 0.661567747645243 0.343260688936149 0.512899304592266 1 1 1 - 29 0.836960078108215 0.496918828479303 0.484729092971432 1 1 1 - 29 0.836113958482707 0.340294027425089 0.755528073585613 1 1 1 - 29 0.666587856041991 0.509076526772855 0.739692438446280 1 1 1 - 29 0.674329272194352 0.665343036518733 0.989762447820737 1 1 1 - 29 0.832651756731378 0.839555907929482 0.013935186170045 1 1 1 - 29 0.829577519740463 0.673708946400691 0.243264778224518 1 1 1 - 29 0.663048066248835 0.838935651423783 0.262654378702190 1 1 1 - 29 0.673448338647909 0.661034694312098 0.495369975425558 1 1 1 - 29 0.836975680710373 0.823408342312689 0.497552702016454 1 1 1 - 29 0.832072037513423 0.672178073406370 0.761868177428001 1 1 1 - 29 0.665713384060015 0.834919605243054 0.757024840933059 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.002123686447195 -0.001311883560825 0.002245312903450 1 1 1 - 29 0.158900565114173 0.173481081901324 -0.011300150660709 1 1 1 - 29 0.159149139936771 -0.009358188512685 0.245776421844242 1 1 1 - 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29 -0.003488070563057 0.827851762139243 0.261607730326518 1 1 1 - 29 -0.002405901465068 0.661390057060848 0.514439763945516 1 1 1 - 29 0.178390570946896 0.831897995783039 0.500998380991669 1 1 1 - 29 0.156416354195098 0.657761839545644 0.764891058144622 1 1 1 - 29 -0.001398296167683 0.845002472672907 0.732485838671134 1 1 1 - 29 0.336361739214451 0.010259197892719 0.011751202739459 1 1 1 - 29 0.506462929209966 0.159880826279212 -0.021793503325604 1 1 1 - 29 0.506225459046241 -0.002898977754677 0.239828321356832 1 1 1 - 29 0.325868154107317 0.166573936467777 0.266018446603119 1 1 1 - 29 0.340891997597043 0.005812713950584 0.497173803206150 1 1 1 - 29 0.509753255943417 0.173633141416026 0.494007968462835 1 1 1 - 29 0.510758154868093 -0.005234206048796 0.728909321811133 1 1 1 - 29 0.340144173575314 0.158240346538859 0.748238514061308 1 1 1 - 29 0.327715182147504 0.319933877669855 0.015435673422261 1 1 1 - 29 0.501417380845391 0.494472823080451 0.012686680175703 1 1 1 - 29 0.505000240943254 0.330206733469243 0.229683393500445 1 1 1 - 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29 -0.000146085796144 -0.006366057041273 -0.005274248987992 - 29 -0.001550084025287 -0.011742253327931 0.009406392109828 - 29 -0.008620481188346 -0.008828464869276 0.007741007313225 - 29 -0.003261721682362 0.001447945368142 0.015237576787245 - 29 0.002389502496910 0.005274846071009 0.006408043985561 - 29 -0.000625598715974 -0.001310324522559 -0.002516910597758 - 29 -0.001167458334710 0.002521120436099 0.013817002127692 - 29 0.013541492522119 -0.001765232166010 -0.003974175984469 - 29 -0.003556995921400 -0.004015210111864 0.007682582171334 - 29 -0.004301351147220 0.006255518565704 -0.000115960736284 - 29 -0.000510773414864 -0.000995227064176 -0.000575242775973 - 29 0.004975525098856 0.001995409482584 0.010874681821599 - 29 0.000844548257272 -0.006680498134097 0.006487574405302 - 29 0.000577039915504 -0.004674374654908 0.009743952695456 - 29 0.007625994029408 -0.004398302547576 0.004649353880413 - 29 -0.004567301509213 -0.009755222042077 0.007719794105883 - 29 0.000839700309686 0.012074301668467 -0.009215360234379 - 29 -0.000218947119562 0.005265738803255 0.007781721061423 - 29 0.001243154882737 -0.002588552372915 -0.010876840270802 - 29 0.001511835957692 0.005740094500382 -0.002325427150343 - 29 -0.002321416596384 -0.004996225793452 0.009930579976551 - 29 0.008411700893473 0.008930938248932 -0.004034460903842 - 29 0.004719251308279 0.005104874762556 -0.001328358523901 - 29 0.008315982305231 -0.001476489681131 -0.012459834759443 - 29 0.007757934093569 -0.003630832206909 -0.005525121920102 - 29 -0.000742077630977 -0.009157207806326 0.006222031387390 - 29 0.000360976455165 -0.003404440844698 0.006708701284118 - 29 0.002228989314493 -0.003694384308342 -0.010253959236054 - 29 -0.000671141195876 0.001754678806458 0.001812006310508 - 29 0.009434858374795 -0.001199054399728 0.002528746414553 - 29 -0.001874886576501 -0.002004421651927 -0.000268325360205 - 29 -0.001005057348038 -0.000004921264287 0.014231874762003 - 29 -0.003043206790721 -0.003709808840291 0.022475748723957 - 29 -0.000010020716300 0.004908017722203 0.012399598442626 - 29 0.003730126686455 -0.003371023614507 0.004495295745115 - 29 0.001359254672484 -0.000938806096856 0.011482171809444 - 29 -0.001745890160298 0.006214650174728 0.002972891558832 - 29 0.001400006349634 -0.007364210593254 0.015833670902588 - 29 0.003733076690811 -0.001357163096091 0.003369590583654 - 29 0.000425063959135 -0.001481500247498 0.009611962393121 - 29 0.009164516700325 -0.000418424168281 0.009160338357109 - 29 -0.000451676382549 0.001090821143363 -0.006757632169083 - 29 0.004535384312965 -0.007551497876725 -0.002493110001620 - 29 -0.010982550765681 0.004857747136488 -0.005162464445011 - 29 -0.007459866176085 -0.002283635134306 -0.004149655177365 - 29 0.006872988341595 0.004603865748744 -0.004404367972728 - 29 -0.007175173889456 0.008468961983200 0.001311936067383 - 29 -0.003875814220484 -0.001844917690644 -0.003281747880868 - 29 0.009938435834890 0.008419199063793 -0.001534717786741 - 29 0.007976551773302 0.003654270315056 -0.004123759197471 - 29 0.007787441571305 0.001101848077825 0.010132145080236 - 29 -0.007357463113023 -0.005582102815605 0.006330118881355 - 29 -0.002726154800812 0.004203652724450 -0.003628954531640 - 29 0.001364384968117 0.008462536670818 0.002668564506821 - 29 0.000540983282996 -0.003697971224317 -0.011506633852683 - 29 -0.002565302040257 0.001902507783729 0.002972669025555 - 29 0.003793580367856 0.007208191521598 -0.000446058733664 - 29 0.003092733780394 -0.000937024990042 -0.002300642235337 - 29 -0.003364113944316 0.007766751127407 0.006058279861442 - 29 -0.003477855285209 0.002008608737164 -0.005024233674306 - 29 0.002692112194049 0.000462490890360 0.007083299674440 - 29 0.000476149338254 -0.001766907658623 -0.001818567119782 - 29 -0.003399475672358 -0.004978716739786 -0.001495316900346 - 29 0.001217957777800 0.003059924235522 0.005664341140217 - 29 -0.003213702399634 -0.005878895789054 -0.001418980579536 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459071E+06 - 29 0.1661455392E+03 -0.1678723550E+04 0.1899796789E+02 - 29 0.1662137953E+03 -0.1678655175E+04 0.1899953272E+02 - 29 0.1661731430E+03 -0.1678528005E+04 0.1899984810E+02 - 29 0.1661947278E+03 -0.1678350239E+04 0.1900172779E+02 - 29 0.1662166550E+03 -0.1678410911E+04 0.1900056849E+02 - 29 0.1662408559E+03 -0.1678232651E+04 0.1900328449E+02 - 29 0.1661582197E+03 -0.1678648292E+04 0.1900148610E+02 - 29 0.1661681995E+03 -0.1678885980E+04 0.1899484094E+02 - 29 0.1662193810E+03 -0.1678533337E+04 0.1899908877E+02 - 29 0.1661684292E+03 -0.1679068285E+04 0.1899512048E+02 - 29 0.1662125356E+03 -0.1678231421E+04 0.1900202027E+02 - 29 0.1662212248E+03 -0.1678539796E+04 0.1900064457E+02 - 29 0.1661760431E+03 -0.1678355930E+04 0.1900069699E+02 - 29 0.1662254163E+03 -0.1678254835E+04 0.1900236774E+02 - 29 0.1662161622E+03 -0.1678648825E+04 0.1899813986E+02 - 29 0.1662411743E+03 -0.1678311447E+04 0.1900242566E+02 - 29 0.1662299656E+03 -0.1678437826E+04 0.1900071175E+02 - 29 0.1661295640E+03 -0.1678667534E+04 0.1900180652E+02 - 29 0.1661683194E+03 -0.1678698540E+04 0.1899725919E+02 - 29 0.1662178026E+03 -0.1678464771E+04 0.1899823762E+02 - 29 0.1661972000E+03 -0.1678413797E+04 0.1899945250E+02 - 29 0.1662135009E+03 -0.1678756413E+04 0.1899693491E+02 - 29 0.1661685028E+03 -0.1678820150E+04 0.1899816726E+02 - 29 0.1661746120E+03 -0.1678462252E+04 0.1900062842E+02 - 29 0.1661598335E+03 -0.1679059693E+04 0.1899389648E+02 - 29 0.1662467607E+03 -0.1678191735E+04 0.1900336557E+02 - 29 0.1662439888E+03 -0.1678202869E+04 0.1900100202E+02 - 29 0.1662191492E+03 -0.1678604383E+04 0.1899794849E+02 - 29 0.1662215289E+03 -0.1678097070E+04 0.1900494801E+02 - 29 0.1661492310E+03 -0.1678699925E+04 0.1899687525E+02 - 29 0.1662472510E+03 -0.1678270852E+04 0.1900118163E+02 - 29 0.1661418375E+03 -0.1678573239E+04 0.1899994220E+02 - 29 0.1661614293E+03 -0.1678495734E+04 0.1900084766E+02 - 29 0.1662420279E+03 -0.1678252917E+04 0.1900495496E+02 - 29 0.1662088030E+03 -0.1678465415E+04 0.1899837942E+02 - 29 0.1661840819E+03 -0.1678496466E+04 0.1899810840E+02 - 29 0.1662610825E+03 -0.1678490920E+04 0.1899810648E+02 - 29 0.1662813861E+03 -0.1678360273E+04 0.1900208247E+02 - 29 0.1661869654E+03 -0.1678404280E+04 0.1899840335E+02 - 29 0.1661749415E+03 -0.1678440952E+04 0.1900048107E+02 - 29 0.1661826257E+03 -0.1678524533E+04 0.1900216949E+02 - 29 0.1662026476E+03 -0.1678440896E+04 0.1899948481E+02 - 29 0.1661826844E+03 -0.1678468985E+04 0.1899826978E+02 - 29 0.1662377402E+03 -0.1678282855E+04 0.1900187086E+02 - 29 0.1661868348E+03 -0.1678633817E+04 0.1899863656E+02 - 29 0.1662142224E+03 -0.1678411378E+04 0.1900079967E+02 - 29 0.1661838325E+03 -0.1678419008E+04 0.1900070761E+02 - 29 0.1661479878E+03 -0.1678817340E+04 0.1899668550E+02 - 29 0.1662563990E+03 -0.1678013096E+04 0.1900247748E+02 - 29 0.1662143910E+03 -0.1678461666E+04 0.1899944875E+02 - 29 0.1662576912E+03 -0.1678355084E+04 0.1899878153E+02 - 29 0.1662620189E+03 -0.1678096676E+04 0.1900277943E+02 - 29 0.1662245604E+03 -0.1678286795E+04 0.1899980823E+02 - 29 0.1661435750E+03 -0.1678543995E+04 0.1899952822E+02 - 29 0.1661721575E+03 -0.1678441053E+04 0.1900003057E+02 - 29 0.1662290960E+03 -0.1678218980E+04 0.1900279726E+02 - 29 0.1662380977E+03 -0.1678203319E+04 0.1900146426E+02 - 29 0.1661482687E+03 -0.1678500114E+04 0.1899931953E+02 - 29 0.1661773341E+03 -0.1678730629E+04 0.1899824770E+02 - 29 0.1661586446E+03 -0.1678452724E+04 0.1900160455E+02 - 29 0.1662010052E+03 -0.1678445088E+04 0.1899953804E+02 - 29 0.1661666371E+03 -0.1678600530E+04 0.1899768270E+02 - 29 0.1662043405E+03 -0.1678292300E+04 0.1900379781E+02 - 29 0.1662120713E+03 -0.1678593451E+04 0.1899798599E+02 - 29 0.1662110240E+03 -0.1678441900E+04 0.1900014631E+02 - 29 0.1662195162E+03 -0.1678410375E+04 0.1899907010E+02 - 29 0.1662149457E+03 -0.1678083329E+04 0.1900430905E+02 - 29 0.1661985971E+03 -0.1678389996E+04 0.1899948191E+02 - 29 0.1661625617E+03 -0.1678668887E+04 0.1899809557E+02 - 29 0.1662333276E+03 -0.1678142168E+04 0.1900365188E+02 - 29 0.1662258295E+03 -0.1678546194E+04 0.1899838495E+02 - 29 0.1661908211E+03 -0.1678467779E+04 0.1899941598E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4600000000E+02, Etot,Ep,Ek (eV) = -0.3576731575E+06 -0.3576792738E+06 0.6116274195E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4600000000E+02 0.65719E+03 0.30000E+03 0.34479E+03 0.10000E+03 0.15860E+05 - TOTAL MOMENTUM - 0.20521E+01 -0.19235E+01 0.87249E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.8472576658E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.727176E+03 -0.165258E+01 0.134896E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.165259E+01 0.727057E+03 -0.377023E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.134912E+00 -0.377033E+00 0.728339E+03 - Pressure Internal(Hartree/bohr^3) - -0.4632760339E-02 0.1052845617E-04 -0.8594592223E-06 - 0.1052845617E-04 -0.4632004213E-02 0.2402004330E-05 - -0.8594592223E-06 0.2402004330E-05 -0.4640170502E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997901131209060 0.998680603971180 0.001927568676525 1 1 1 - 29 0.158515390210908 0.173477193728569 0.988339710960698 1 1 1 - 29 0.159061105941883 0.990232122413309 0.245422374606127 1 1 1 - 29 0.007239816526143 0.165572710206046 0.260626616171368 1 1 1 - 29 0.984876875203625 0.999789894438676 0.483766470131188 1 1 1 - 29 0.163354643677473 0.158142263877906 0.499187834364615 1 1 1 - 29 0.173703555163774 0.993477575047184 0.738291723124457 1 1 1 - 29 0.003528370846491 0.163929072167623 0.735427535743138 1 1 1 - 29 0.996761507230497 0.320441517302924 0.011424611966740 1 1 1 - 29 0.153688082743340 0.487884637094220 0.017373032821313 1 1 1 - 29 0.171060782205621 0.334797577815967 0.275739930985794 1 1 1 - 29 0.005084527943447 0.508895038323696 0.259559607369720 1 1 1 - 29 0.000784084110938 0.333943245828913 0.506085136731865 1 1 1 - 29 0.162556609295426 0.498588494708108 0.521244892539197 1 1 1 - 29 0.182574231605873 0.333533997681072 0.740357670564712 1 1 1 - 29 0.991398215641822 0.490285398608793 0.757977859500566 1 1 1 - 29 0.995965916251976 0.677171940912913 0.994640741338055 1 1 1 - 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29 0.003609449367857 0.006575507796458 -0.000217648823281 - 29 0.002709115413905 -0.000852827123357 -0.001955677446662 - 29 -0.003199595551120 0.007218167916112 0.005455726179668 - 29 -0.003193168179454 0.001685890237326 -0.004622596406701 - 29 0.002628773841862 0.000272179169439 0.006486248849382 - 29 0.000281222781526 -0.001532148641889 -0.001622639066660 - 29 -0.003373481636767 -0.004485714204867 -0.001344168375810 - 29 0.001238352473263 0.002781698719470 0.005138357874183 - 29 -0.003019816942787 -0.005683178179255 -0.001502622172722 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 - 29 0.1661467156E+03 -0.1678721063E+04 0.1899786813E+02 - 29 0.1662167296E+03 -0.1678659471E+04 0.1899944811E+02 - 29 0.1661737607E+03 -0.1678548911E+04 0.1899989817E+02 - 29 0.1661954031E+03 -0.1678363048E+04 0.1900187698E+02 - 29 0.1662167515E+03 -0.1678399762E+04 0.1900042817E+02 - 29 0.1662417802E+03 -0.1678187260E+04 0.1900312746E+02 - 29 0.1661597135E+03 -0.1678666540E+04 0.1900169155E+02 - 29 0.1661702749E+03 -0.1678924545E+04 0.1899479030E+02 - 29 0.1662244096E+03 -0.1678530999E+04 0.1899908434E+02 - 29 0.1661698429E+03 -0.1679045789E+04 0.1899483817E+02 - 29 0.1662121980E+03 -0.1678243046E+04 0.1900204782E+02 - 29 0.1662260728E+03 -0.1678548701E+04 0.1900078318E+02 - 29 0.1661752338E+03 -0.1678345144E+04 0.1900059034E+02 - 29 0.1662288983E+03 -0.1678226025E+04 0.1900225089E+02 - 29 0.1662203822E+03 -0.1678671490E+04 0.1899804983E+02 - 29 0.1662417215E+03 -0.1678336310E+04 0.1900255132E+02 - 29 0.1662328674E+03 -0.1678462842E+04 0.1900082798E+02 - 29 0.1661300681E+03 -0.1678668903E+04 0.1900187758E+02 - 29 0.1661709694E+03 -0.1678716755E+04 0.1899730205E+02 - 29 0.1662185741E+03 -0.1678474062E+04 0.1899811103E+02 - 29 0.1661979127E+03 -0.1678413964E+04 0.1899940120E+02 - 29 0.1662163817E+03 -0.1678762470E+04 0.1899684241E+02 - 29 0.1661725918E+03 -0.1678837971E+04 0.1899838103E+02 - 29 0.1661776452E+03 -0.1678475619E+04 0.1900064708E+02 - 29 0.1661611173E+03 -0.1679035172E+04 0.1899355212E+02 - 29 0.1662491608E+03 -0.1678149609E+04 0.1900330223E+02 - 29 0.1662438801E+03 -0.1678201430E+04 0.1900090983E+02 - 29 0.1662251887E+03 -0.1678626231E+04 0.1899816487E+02 - 29 0.1662262078E+03 -0.1678056135E+04 0.1900499066E+02 - 29 0.1661505575E+03 -0.1678686723E+04 0.1899669418E+02 - 29 0.1662514624E+03 -0.1678290425E+04 0.1900135703E+02 - 29 0.1661432523E+03 -0.1678583405E+04 0.1900012785E+02 - 29 0.1661612025E+03 -0.1678521010E+04 0.1900096074E+02 - 29 0.1662486866E+03 -0.1678230568E+04 0.1900510571E+02 - 29 0.1662122281E+03 -0.1678458079E+04 0.1899822578E+02 - 29 0.1661840439E+03 -0.1678526671E+04 0.1899812082E+02 - 29 0.1662645757E+03 -0.1678503034E+04 0.1899810087E+02 - 29 0.1662818397E+03 -0.1678341784E+04 0.1900190591E+02 - 29 0.1661873434E+03 -0.1678417401E+04 0.1899827548E+02 - 29 0.1661783024E+03 -0.1678501656E+04 0.1900069868E+02 - 29 0.1661838831E+03 -0.1678511649E+04 0.1900214964E+02 - 29 0.1662014493E+03 -0.1678421373E+04 0.1899922350E+02 - 29 0.1661839468E+03 -0.1678479774E+04 0.1899830998E+02 - 29 0.1662405694E+03 -0.1678305429E+04 0.1900203434E+02 - 29 0.1661871808E+03 -0.1678605575E+04 0.1899832677E+02 - 29 0.1662150181E+03 -0.1678400125E+04 0.1900069229E+02 - 29 0.1661858699E+03 -0.1678432536E+04 0.1900084653E+02 - 29 0.1661486749E+03 -0.1678824058E+04 0.1899651819E+02 - 29 0.1662567130E+03 -0.1678014777E+04 0.1900258319E+02 - 29 0.1662169056E+03 -0.1678437605E+04 0.1899931972E+02 - 29 0.1662641550E+03 -0.1678342985E+04 0.1899885230E+02 - 29 0.1662674488E+03 -0.1678126171E+04 0.1900313520E+02 - 29 0.1662299354E+03 -0.1678294068E+04 0.1899987988E+02 - 29 0.1661477834E+03 -0.1678547065E+04 0.1899966411E+02 - 29 0.1661735972E+03 -0.1678442622E+04 0.1900006636E+02 - 29 0.1662322541E+03 -0.1678201528E+04 0.1900281390E+02 - 29 0.1662392418E+03 -0.1678198068E+04 0.1900139240E+02 - 29 0.1661491496E+03 -0.1678512373E+04 0.1899933905E+02 - 29 0.1661793422E+03 -0.1678720297E+04 0.1899815395E+02 - 29 0.1661614281E+03 -0.1678459916E+04 0.1900175183E+02 - 29 0.1662016427E+03 -0.1678441571E+04 0.1899946662E+02 - 29 0.1661685600E+03 -0.1678605110E+04 0.1899755202E+02 - 29 0.1662063026E+03 -0.1678283196E+04 0.1900391718E+02 - 29 0.1662134074E+03 -0.1678615386E+04 0.1899798102E+02 - 29 0.1662151324E+03 -0.1678425214E+04 0.1900016048E+02 - 29 0.1662206976E+03 -0.1678412299E+04 0.1899893414E+02 - 29 0.1662178739E+03 -0.1678074516E+04 0.1900447423E+02 - 29 0.1661999247E+03 -0.1678388968E+04 0.1899953550E+02 - 29 0.1661646084E+03 -0.1678649620E+04 0.1899807207E+02 - 29 0.1662348217E+03 -0.1678139041E+04 0.1900379370E+02 - 29 0.1662285251E+03 -0.1678564387E+04 0.1899842320E+02 - 29 0.1661909183E+03 -0.1678466163E+04 0.1899938582E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4700000000E+02, Etot,Ep,Ek (eV) = -0.3576741023E+06 -0.3576791342E+06 0.5031843259E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4700000000E+02 0.54067E+03 0.30000E+03 0.34896E+03 0.10000E+03 0.16401E+05 - TOTAL MOMENTUM - 0.18853E+01 -0.17668E+01 0.80147E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9462283813E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726898E+03 -0.171242E+01 0.178774E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.171244E+01 0.726819E+03 -0.352792E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.178789E+00 -0.352785E+00 0.728031E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630989069E-02 0.1090971374E-04 -0.1138999310E-05 - 0.1090971374E-04 -0.4630485371E-02 0.2247578878E-05 - -0.1138999310E-05 0.2247578878E-05 -0.4638207476E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997927584219574 0.998673876813356 0.001626917067016 1 1 1 - 29 0.158165688683174 0.173461500724559 0.988013516318747 1 1 1 - 29 0.158985481100614 0.989859380057720 0.245098403816956 1 1 1 - 29 0.007350519330733 0.165775729945221 0.260797984911271 1 1 1 - 29 0.984274515589215 0.999664256744922 0.483448726793055 1 1 1 - 29 0.163421771480980 0.157842131271695 0.499404063467868 1 1 1 - 29 0.173834626688539 0.993258836726376 0.738125514504247 1 1 1 - 29 0.003511812816135 0.163648707174549 0.735099578067922 1 1 1 - 29 0.996692716089835 0.319943491157606 0.012034327176944 1 1 1 - 29 0.153326618221885 0.487509303184173 0.017861342836087 1 1 1 - 29 0.170909572439296 0.334860355084985 0.276716551205807 1 1 1 - 29 0.005184808057635 0.509116759988612 0.259976542552692 1 1 1 - 29 0.000753621358548 0.333883386307283 0.505912125861023 1 1 1 - 29 0.162515632036436 0.498703603789727 0.522133012133130 1 1 1 - 29 0.183148051049226 0.333448170424762 0.740111176247407 1 1 1 - 29 0.991255769257215 0.490122108532622 0.758480796157005 1 1 1 - 29 0.995780144093091 0.677433933240114 0.994645815350158 1 1 1 - 29 0.162514115134183 0.827840699546867 0.995836496654543 1 1 1 - 29 0.173200796698481 0.667178623383892 0.270871703887279 1 1 1 - 29 0.996601828848090 0.827248583720769 0.262472855495497 1 1 1 - 29 0.997651131501571 0.660974602771738 0.515755361616201 1 1 1 - 29 0.179067246067751 0.831497062967081 0.501650400246981 1 1 1 - 29 0.156023667061339 0.656886460162079 0.765931268831629 1 1 1 - 29 0.998684737955279 0.846078895616826 0.731263106016694 1 1 1 - 29 0.336330634320895 0.010718285351733 0.012793338420073 1 1 1 - 29 0.506563286519751 0.159659043230129 0.976758000960704 1 1 1 - 29 0.506348992725769 0.997636424228473 0.239538099561039 1 1 1 - 29 0.325672344351687 0.166117922151139 0.267345794096804 1 1 1 - 29 0.341647852671828 0.006611850996983 0.496627459881694 1 1 1 - 29 0.510166949770677 0.174089706015178 0.493847066594431 1 1 1 - 29 0.511499579010284 0.994650109030426 0.727242405613412 1 1 1 - 29 0.340839695430345 0.157927039836753 0.747480449605762 1 1 1 - 29 0.327655949215315 0.319120373692301 0.016262663314015 1 1 1 - 29 0.501445872971507 0.494181768301489 0.013581701404084 1 1 1 - 29 0.505193053921742 0.329871425621769 0.228326097574208 1 1 1 - 29 0.331837930001057 0.502609278503064 0.258075661110983 1 1 1 - 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29 0.675122262473486 0.006837685318036 0.491312923700493 1 1 1 - 29 0.826696602896938 0.172616285965169 0.502252755397098 1 1 1 - 29 0.823211391988943 0.992376035181888 0.742404229450724 1 1 1 - 29 0.674565585243307 0.178798313355366 0.756754692619223 1 1 1 - 29 0.677405648572103 0.330878935815306 0.997687512272630 1 1 1 - 29 0.845590252250999 0.499205549159423 0.015817181470319 1 1 1 - 29 0.820692506640848 0.324639824309244 0.250815881546909 1 1 1 - 29 0.660022097768747 0.506456434378743 0.238940086179551 1 1 1 - 29 0.661702936398702 0.344017216326005 0.513234391400913 1 1 1 - 29 0.836998701728651 0.496587180529933 0.483182575106299 1 1 1 - 29 0.835875612305991 0.340452759317259 0.755923096099041 1 1 1 - 29 0.666938198785633 0.509714763026496 0.739660750086868 1 1 1 - 29 0.674592226132812 0.665260258852723 0.989477712948801 1 1 1 - 29 0.832341195487909 0.840256522481474 0.014729507083104 1 1 1 - 29 0.829267582354760 0.673872583385457 0.242591755994745 1 1 1 - 29 0.663303222020897 0.838962069856974 0.263598737516891 1 1 1 - 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29 0.1662215153E+03 -0.1678408974E+04 0.1899878155E+02 - 29 0.1662206889E+03 -0.1678069673E+04 0.1900463360E+02 - 29 0.1662009248E+03 -0.1678381646E+04 0.1899953048E+02 - 29 0.1661669789E+03 -0.1678647722E+04 0.1899817609E+02 - 29 0.1662359376E+03 -0.1678134685E+04 0.1900388869E+02 - 29 0.1662303397E+03 -0.1678547422E+04 0.1899827379E+02 - 29 0.1661911511E+03 -0.1678467891E+04 0.1899936424E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4800000000E+02, Etot,Ep,Ek (eV) = -0.3576749598E+06 -0.3576790060E+06 0.4046191496E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4800000000E+02 0.43476E+03 0.30000E+03 0.35074E+03 0.10000E+03 0.16836E+05 - TOTAL MOMENTUM - 0.17150E+01 -0.16068E+01 0.72901E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1001646355E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726749E+03 -0.176276E+01 0.198997E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.176274E+01 0.726734E+03 -0.370462E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.199038E+00 -0.370456E+00 0.727876E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630042301E-02 0.1123029327E-04 -0.1267918573E-05 - 0.1123029327E-04 -0.4629946106E-02 0.2360155237E-05 - -0.1267918573E-05 0.2360155237E-05 -0.4637220769E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997955210541723 0.998667831767498 0.001345898236510 1 1 1 - 29 0.157853110740004 0.173435007833953 0.987722327048203 1 1 1 - 29 0.158921856227180 0.989525352595680 0.244806462585065 1 1 1 - 29 0.007443047401847 0.165962287524952 0.260946476304159 1 1 1 - 29 0.983729840521092 0.999551060531592 0.483166385191294 1 1 1 - 29 0.163487085218311 0.157569644141682 0.499608961570759 1 1 1 - 29 0.173951949398948 0.993063454767374 0.737987295820408 1 1 1 - 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29 -0.005367258035601 0.006631194328766 0.000938551435253 - 29 -0.002492942582111 -0.000936379744924 -0.002364764281959 - 29 0.007608162773854 0.006020226769823 -0.001689768958026 - 29 0.005898776782643 0.003308834588632 -0.003179636925066 - 29 0.005605503897556 0.000855165422189 0.007792784186318 - 29 -0.005234235256638 -0.004069700079139 0.005112102775445 - 29 -0.001640647669607 0.002921912091095 -0.002391207814862 - 29 0.001371535277456 0.006330104639528 0.001576898672619 - 29 0.000130340088536 -0.002785880469728 -0.008649144069396 - 29 -0.002146287429115 0.001115985847237 0.002150957264395 - 29 0.003145689551932 0.005203928547447 0.000191070083802 - 29 0.001931772836479 -0.000671850974249 -0.001266993794686 - 29 -0.002787614694587 0.005974100458293 0.004180982421742 - 29 -0.002570379528500 0.001055885004249 -0.003732699161237 - 29 0.002400878056717 -0.000069998773802 0.005187093934572 - 29 -0.000064657976146 -0.001066635579850 -0.001209417688405 - 29 -0.003197835014822 -0.003457614784028 -0.001018850470058 - 29 0.001233504168463 0.002194047618996 0.004015084755926 - 29 -0.002558278680310 -0.005124252446102 -0.001589981948315 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459063E+06 - 29 0.1661495502E+03 -0.1678737749E+04 0.1899784664E+02 - 29 0.1662222509E+03 -0.1678680154E+04 0.1899941340E+02 - 29 0.1661745604E+03 -0.1678560874E+04 0.1899981080E+02 - 29 0.1661957828E+03 -0.1678357982E+04 0.1900190306E+02 - 29 0.1662185260E+03 -0.1678438924E+04 0.1900056204E+02 - 29 0.1662453498E+03 -0.1678198675E+04 0.1900343856E+02 - 29 0.1661614486E+03 -0.1678654838E+04 0.1900180736E+02 - 29 0.1661724593E+03 -0.1678925584E+04 0.1899434967E+02 - 29 0.1662345535E+03 -0.1678564196E+04 0.1899933044E+02 - 29 0.1661737095E+03 -0.1679054651E+04 0.1899476287E+02 - 29 0.1662115889E+03 -0.1678263359E+04 0.1900210821E+02 - 29 0.1662338509E+03 -0.1678520124E+04 0.1900081856E+02 - 29 0.1661750841E+03 -0.1678364953E+04 0.1900066315E+02 - 29 0.1662364806E+03 -0.1678230243E+04 0.1900246810E+02 - 29 0.1662271088E+03 -0.1678668151E+04 0.1899777364E+02 - 29 0.1662411974E+03 -0.1678311413E+04 0.1900235913E+02 - 29 0.1662368666E+03 -0.1678453214E+04 0.1900079451E+02 - 29 0.1661311550E+03 -0.1678660220E+04 0.1900196019E+02 - 29 0.1661749576E+03 -0.1678707752E+04 0.1899716017E+02 - 29 0.1662198869E+03 -0.1678490604E+04 0.1899782539E+02 - 29 0.1661998021E+03 -0.1678434321E+04 0.1899941282E+02 - 29 0.1662214376E+03 -0.1678779865E+04 0.1899676691E+02 - 29 0.1661794734E+03 -0.1678820221E+04 0.1899849540E+02 - 29 0.1661832305E+03 -0.1678477865E+04 0.1900056264E+02 - 29 0.1661649010E+03 -0.1679071265E+04 0.1899349480E+02 - 29 0.1662547988E+03 -0.1678145837E+04 0.1900369634E+02 - 29 0.1662430328E+03 -0.1678189694E+04 0.1900063258E+02 - 29 0.1662348479E+03 -0.1678605594E+04 0.1899814125E+02 - 29 0.1662372654E+03 -0.1678074524E+04 0.1900551972E+02 - 29 0.1661535447E+03 -0.1678682543E+04 0.1899657725E+02 - 29 0.1662570984E+03 -0.1678253895E+04 0.1900129380E+02 - 29 0.1661453401E+03 -0.1678564989E+04 0.1900027318E+02 - 29 0.1661603683E+03 -0.1678530853E+04 0.1900100249E+02 - 29 0.1662614878E+03 -0.1678217814E+04 0.1900554256E+02 - 29 0.1662190375E+03 -0.1678471745E+04 0.1899808190E+02 - 29 0.1661826222E+03 -0.1678527488E+04 0.1899776789E+02 - 29 0.1662704163E+03 -0.1678524178E+04 0.1899811172E+02 - 29 0.1662842302E+03 -0.1678379145E+04 0.1900201814E+02 - 29 0.1661882675E+03 -0.1678425057E+04 0.1899794752E+02 - 29 0.1661810262E+03 -0.1678443121E+04 0.1900026692E+02 - 29 0.1661869052E+03 -0.1678519609E+04 0.1900239103E+02 - 29 0.1662005091E+03 -0.1678445870E+04 0.1899911371E+02 - 29 0.1661854325E+03 -0.1678479144E+04 0.1899823100E+02 - 29 0.1662436937E+03 -0.1678281211E+04 0.1900188786E+02 - 29 0.1661896779E+03 -0.1678643458E+04 0.1899835513E+02 - 29 0.1662173304E+03 -0.1678416479E+04 0.1900073204E+02 - 29 0.1661887555E+03 -0.1678422227E+04 0.1900089444E+02 - 29 0.1661498520E+03 -0.1678842529E+04 0.1899628253E+02 - 29 0.1662566851E+03 -0.1678017286E+04 0.1900274343E+02 - 29 0.1662225850E+03 -0.1678452101E+04 0.1899941939E+02 - 29 0.1662766935E+03 -0.1678362493E+04 0.1899916921E+02 - 29 0.1662746652E+03 -0.1678085620E+04 0.1900312627E+02 - 29 0.1662391508E+03 -0.1678286438E+04 0.1899989889E+02 - 29 0.1661547195E+03 -0.1678492420E+04 0.1899966982E+02 - 29 0.1661759050E+03 -0.1678438763E+04 0.1900011060E+02 - 29 0.1662375769E+03 -0.1678150858E+04 0.1900278707E+02 - 29 0.1662410448E+03 -0.1678191874E+04 0.1900132499E+02 - 29 0.1661506206E+03 -0.1678504401E+04 0.1899927510E+02 - 29 0.1661840674E+03 -0.1678728829E+04 0.1899821774E+02 - 29 0.1661654587E+03 -0.1678432204E+04 0.1900176048E+02 - 29 0.1662027840E+03 -0.1678432455E+04 0.1899947429E+02 - 29 0.1661725866E+03 -0.1678610739E+04 0.1899734516E+02 - 29 0.1662103823E+03 -0.1678261717E+04 0.1900414508E+02 - 29 0.1662144854E+03 -0.1678604716E+04 0.1899771689E+02 - 29 0.1662230758E+03 -0.1678418899E+04 0.1900035381E+02 - 29 0.1662225960E+03 -0.1678413448E+04 0.1899873345E+02 - 29 0.1662228534E+03 -0.1678049088E+04 0.1900468880E+02 - 29 0.1662020635E+03 -0.1678378927E+04 0.1899953929E+02 - 29 0.1661690920E+03 -0.1678644602E+04 0.1899826954E+02 - 29 0.1662367886E+03 -0.1678120727E+04 0.1900393487E+02 - 29 0.1662324960E+03 -0.1678558910E+04 0.1899830402E+02 - 29 0.1661910873E+03 -0.1678463778E+04 0.1899930052E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.4900000000E+02, Etot,Ep,Ek (eV) = -0.3576756858E+06 -0.3576788925E+06 0.3206708297E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.4900000000E+02 0.34456E+03 0.30000E+03 0.35062E+03 0.10000E+03 0.17180E+05 - TOTAL MOMENTUM - 0.15517E+01 -0.14531E+01 0.65945E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1019970301E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726491E+03 -0.179085E+01 0.221047E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.179086E+01 0.726521E+03 -0.361070E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.221050E+00 -0.361081E+00 0.727603E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628397093E-02 0.1140936496E-04 -0.1408277550E-05 - 0.1140936496E-04 -0.4628591012E-02 0.2300373844E-05 - -0.1408277550E-05 0.2300373844E-05 -0.4635483527E-02 - Position (normalized), move_x, move_y, move_z - 29 0.997983666174258 0.998662352066900 0.001085171517175 1 1 1 - 29 0.157576991314082 0.173398790957372 0.987465084463256 1 1 1 - 29 0.158869372675059 0.989229284108306 0.244546363443832 1 1 1 - 29 0.007518336714025 0.166132010881054 0.261073265383959 1 1 1 - 29 0.983241865234123 0.999450380711308 0.482917920248483 1 1 1 - 29 0.163550091505472 0.157324241760859 0.499802008523118 1 1 1 - 29 0.174056155486105 0.992890913235846 0.737875687439819 1 1 1 - 29 0.003462496051538 0.163154003942223 0.734559038843684 1 1 1 - 29 0.996568865148014 0.319102538713991 0.013086966398506 1 1 1 - 29 0.152723588992651 0.486871875461269 0.018679306254423 1 1 1 - 29 0.170630189442085 0.334969431591897 0.278383156345721 1 1 1 - 29 0.005353302090709 0.509488479162692 0.260701034678464 1 1 1 - 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29 -0.004552216378211 -0.003580736470507 0.004671956283652 - 29 -0.001304788996099 0.002508125509275 -0.002001053287826 - 29 0.001339171264661 0.005629499947180 0.001249306528697 - 29 0.000012272452781 -0.002478145052633 -0.007693207040048 - 29 -0.001978470356410 0.000884571764370 0.001882258753060 - 29 0.002909266839480 0.004548707007451 0.000366250759692 - 29 0.001573641740398 -0.000585920081888 -0.000950429796324 - 29 -0.002578888865859 0.005366843583044 0.003579783615959 - 29 -0.002271730828453 0.000771702465429 -0.003302242936002 - 29 0.002268150365394 -0.000216204152334 0.004565944028948 - 29 -0.000210827754749 -0.000855683505864 -0.001013594875882 - 29 -0.003085886839478 -0.002977623116810 -0.000862640902398 - 29 0.001221016757025 0.001918226838213 0.003482904736663 - 29 -0.002327971232070 -0.004826803450042 -0.001609355293572 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 - 29 0.1661506668E+03 -0.1678731556E+04 0.1899774701E+02 - 29 0.1662244661E+03 -0.1678686473E+04 0.1899938702E+02 - 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29 0.1662000088E+03 -0.1678424676E+04 0.1899930379E+02 - 29 0.1662239319E+03 -0.1678799833E+04 0.1899678853E+02 - 29 0.1661821998E+03 -0.1678811832E+04 0.1899851028E+02 - 29 0.1661857737E+03 -0.1678477854E+04 0.1900050273E+02 - 29 0.1661660806E+03 -0.1679066317E+04 0.1899330738E+02 - 29 0.1662571775E+03 -0.1678144417E+04 0.1900381456E+02 - 29 0.1662427938E+03 -0.1678195547E+04 0.1900057529E+02 - 29 0.1662392462E+03 -0.1678601196E+04 0.1899819288E+02 - 29 0.1662413402E+03 -0.1678040832E+04 0.1900549871E+02 - 29 0.1661549491E+03 -0.1678689250E+04 0.1899657385E+02 - 29 0.1662601809E+03 -0.1678273779E+04 0.1900146420E+02 - 29 0.1661463621E+03 -0.1678553581E+04 0.1900031344E+02 - 29 0.1661596741E+03 -0.1678522704E+04 0.1900092883E+02 - 29 0.1662667175E+03 -0.1678209723E+04 0.1900572590E+02 - 29 0.1662215471E+03 -0.1678462608E+04 0.1899793567E+02 - 29 0.1661823295E+03 -0.1678544317E+04 0.1899774041E+02 - 29 0.1662723472E+03 -0.1678515425E+04 0.1899802257E+02 - 29 0.1662847696E+03 -0.1678380751E+04 0.1900195384E+02 - 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29 0.1662418039E+03 -0.1678195839E+04 0.1900131790E+02 - 29 0.1661516639E+03 -0.1678520551E+04 0.1899933581E+02 - 29 0.1661858642E+03 -0.1678722321E+04 0.1899817127E+02 - 29 0.1661676102E+03 -0.1678438349E+04 0.1900187146E+02 - 29 0.1662035223E+03 -0.1678442303E+04 0.1899952816E+02 - 29 0.1661744695E+03 -0.1678619555E+04 0.1899730128E+02 - 29 0.1662121119E+03 -0.1678255895E+04 0.1900425003E+02 - 29 0.1662153534E+03 -0.1678624237E+04 0.1899773190E+02 - 29 0.1662261638E+03 -0.1678407910E+04 0.1900035989E+02 - 29 0.1662236193E+03 -0.1678429076E+04 0.1899873346E+02 - 29 0.1662249686E+03 -0.1678039068E+04 0.1900475904E+02 - 29 0.1662028158E+03 -0.1678364688E+04 0.1899947579E+02 - 29 0.1661707893E+03 -0.1678630949E+04 0.1899827844E+02 - 29 0.1662376029E+03 -0.1678112363E+04 0.1900399523E+02 - 29 0.1662345011E+03 -0.1678575516E+04 0.1899835689E+02 - 29 0.1661908233E+03 -0.1678455307E+04 0.1899921531E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5000000000E+02, Etot,Ep,Ek (eV) = -0.3576762686E+06 -0.3576787914E+06 0.2522791377E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5000000000E+02 0.27107E+03 0.30000E+03 0.34903E+03 0.10000E+03 0.17451E+05 - TOTAL MOMENTUM - 0.14015E+01 -0.13117E+01 0.59545E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1008074185E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726214E+03 -0.181894E+01 0.244515E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.181896E+01 0.726295E+03 -0.346585E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.244500E+00 -0.346592E+00 0.727332E+03 - Pressure Internal(Hartree/bohr^3) - -0.4626634863E-02 0.1158834063E-04 -0.1557731527E-05 - 0.1158834063E-04 -0.4627151696E-02 0.2208079667E-05 - -0.1557731527E-05 0.2208079667E-05 -0.4633753584E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998012738350443 0.998657307941346 0.000844077893982 1 1 1 - 29 0.157335173683012 0.173353829206980 0.987239453258965 1 1 1 - 29 0.158826910150932 0.988968867166338 0.244316442178081 1 1 1 - 29 0.007577732480084 0.166285461870437 0.261180204899000 1 1 1 - 29 0.982807063761191 0.999361693618043 0.482700568507560 1 1 1 - 29 0.163610600206543 0.157104183863975 0.499983483029025 1 1 1 - 29 0.174148350253010 0.992739774355782 0.737788647747311 1 1 1 - 29 0.003430772174495 0.162938613084489 0.734342331241416 1 1 1 - 29 0.996513246724429 0.318755602003439 0.013533458404027 1 1 1 - 29 0.152478271329517 0.486606313330409 0.019014013984113 1 1 1 - 29 0.170502954497020 0.335016194347064 0.279080988164706 1 1 1 - 29 0.005422823818697 0.509640905384140 0.261011352949527 1 1 1 - 29 0.000665002751851 0.333724768832153 0.505455849429505 1 1 1 - 29 0.162451351429432 0.499008523973409 0.524291191373346 1 1 1 - 29 0.184517367923069 0.333197587401411 0.739546587343445 1 1 1 - 29 0.990946717305512 0.489756730701165 0.759737417167285 1 1 1 - 29 0.995323327899620 0.678049012577163 0.994706762827632 1 1 1 - 29 0.162503445814954 0.827787891059291 0.995771220147822 1 1 1 - 29 0.173706686340310 0.667398922811415 0.272554562474957 1 1 1 - 29 0.996755913809170 0.826531195836765 0.263454173654875 1 1 1 - 29 0.997734043125473 0.660505584069052 0.517305197447790 1 1 1 - 29 0.179831879970533 0.831009476163611 0.502504853614619 1 1 1 - 29 0.155625920138995 0.655867384703732 0.767154611539903 1 1 1 - 29 0.998808304045982 0.847305955346008 0.729900689551240 1 1 1 - 29 0.336254089916974 0.011208375095290 0.013986849772146 1 1 1 - 29 0.506644036694303 0.159434571309652 0.975122860761474 1 1 1 - 29 0.506452094904939 0.998327259857056 0.239278708518762 1 1 1 - 29 0.325486185619179 0.165563947168957 0.268857372630023 1 1 1 - 29 0.342531996360002 0.007529169884076 0.495982845547993 1 1 1 - 29 0.510618824865515 0.174618873605401 0.493722960321999 1 1 1 - 29 0.512349001231523 0.994575918040370 0.725336035051307 1 1 1 - 29 0.341646826152640 0.157603777449986 0.746549722973589 1 1 1 - 29 0.327608311078333 0.318197363978176 0.017194549299054 1 1 1 - 29 0.501465259631296 0.493896155871371 0.014597980755538 1 1 1 - 29 0.505393547438028 0.329466110309376 0.226825723144850 1 1 1 - 29 0.331763589931887 0.502763679356401 0.258308598519579 1 1 1 - 29 0.344428995619637 0.338185452563867 0.497652793287251 1 1 1 - 29 0.493645130363237 0.491009678419946 0.507317580425388 1 1 1 - 29 0.503356062800976 0.337853452080372 0.769341204868006 1 1 1 - 29 0.335691777520556 0.495083084255056 0.784758494555233 1 1 1 - 29 0.339123596883399 0.675584634441183 0.024897696075343 1 1 1 - 29 0.506282425748748 0.830667360206947 0.015785145955951 1 1 1 - 29 0.496755231296502 0.667399773122357 0.268575590761660 1 1 1 - 29 0.333877965405046 0.841470855597561 0.263898340930695 1 1 1 - 29 0.339009741459919 0.655603025673830 0.525375447558174 1 1 1 - 29 0.499230789060333 0.836932976907563 0.498991800620902 1 1 1 - 29 0.494627654170280 0.660489881000210 0.769890307623402 1 1 1 - 29 0.346940956291043 0.834081171270344 0.763648216318811 1 1 1 - 29 0.661143370420304 0.002335520097201 0.982252569035906 1 1 1 - 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29 0.831949345265415 0.841084802512342 0.015580042462345 1 1 1 - 29 0.828913888651182 0.674006296441796 0.241820999645215 1 1 1 - 29 0.663644025385275 0.838941376385592 0.264667389001819 1 1 1 - 29 0.673455732595309 0.660745431316171 0.494890096113444 1 1 1 - 29 0.836189593627180 0.822502752513485 0.497150828483077 1 1 1 - 29 0.832371374327392 0.672748500213896 0.763437935078628 1 1 1 - 29 0.665063460240865 0.833641481505254 0.756455929685722 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001987261649557 -0.001342692058654 0.000844077893982 1 1 1 - 29 0.157335173683012 0.173353829206980 -0.012760546741036 1 1 1 - 29 0.158826910150932 -0.011031132833663 0.244316442178081 1 1 1 - 29 0.007577732480083 0.166285461870437 0.261180204899000 1 1 1 - 29 -0.017192936238810 -0.000638306381958 0.482700568507560 1 1 1 - 29 0.163610600206542 0.157104183863974 0.499983483029025 1 1 1 - 29 0.174148350253010 -0.007260225644218 0.737788647747312 1 1 1 - 29 0.003430772174495 0.162938613084489 0.734342331241416 1 1 1 - 29 -0.003486753275571 0.318755602003439 0.013533458404027 1 1 1 - 29 0.152478271329516 0.486606313330409 0.019014013984113 1 1 1 - 29 0.170502954497020 0.335016194347064 0.279080988164707 1 1 1 - 29 0.005422823818698 0.509640905384141 0.261011352949526 1 1 1 - 29 0.000665002751851 0.333724768832154 0.505455849429504 1 1 1 - 29 0.162451351429433 0.499008523973410 0.524291191373346 1 1 1 - 29 0.184517367923070 0.333197587401412 0.739546587343445 1 1 1 - 29 -0.009053282694488 0.489756730701165 0.759737417167286 1 1 1 - 29 -0.004676672100380 0.678049012577163 -0.005293237172367 1 1 1 - 29 0.162503445814955 0.827787891059291 -0.004228779852178 1 1 1 - 29 0.173706686340309 0.667398922811415 0.272554562474958 1 1 1 - 29 -0.003244086190831 0.826531195836765 0.263454173654874 1 1 1 - 29 -0.002265956874526 0.660505584069053 0.517305197447790 1 1 1 - 29 0.179831879970533 0.831009476163612 0.502504853614617 1 1 1 - 29 0.155625920138994 0.655867384703731 0.767154611539903 1 1 1 - 29 -0.001191695954019 0.847305955346008 0.729900689551241 1 1 1 - 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29 0.678217677174438 0.331350838492084 -0.002973177461168 1 1 1 - 29 0.846357756912941 0.499323737391699 0.017438523988035 1 1 1 - 29 0.819977545631950 0.324080951520417 0.251887488627716 1 1 1 - 29 0.659806778690595 0.506853140750702 0.238458646707230 1 1 1 - 29 0.661900707968882 0.344890777345389 0.513544371632918 1 1 1 - 29 0.837009249840251 0.496202717560541 0.481392140345732 1 1 1 - 29 0.835574507153973 0.340599070506123 0.756365030587301 1 1 1 - 29 0.667380310543354 0.510427183124939 0.739721422732619 1 1 1 - 29 0.674848459698549 0.665168373400288 -0.010765523303690 1 1 1 - 29 0.831949345265416 0.841084802512341 0.015580042462344 1 1 1 - 29 0.828913888651182 0.674006296441796 0.241820999645215 1 1 1 - 29 0.663644025385274 0.838941376385592 0.264667389001820 1 1 1 - 29 0.673455732595309 0.660745431316171 0.494890096113444 1 1 1 - 29 0.836189593627180 0.822502752513485 0.497150828483077 1 1 1 - 29 0.832371374327392 0.672748500213897 0.763437935078628 1 1 1 - 29 0.665063460240864 0.833641481505253 0.756455929685722 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.249776627129904 0.013697189497951 0.258419046355285 - 29 -0.600196114195433 0.921742880540907 -0.342968821020949 - 29 -0.356169610120265 -0.556386064228444 -0.280713604273693 - 29 0.649574686716119 0.026629241150330 0.374735544917730 - 29 -0.478519031781753 -0.193991465179231 -0.342292008619329 - 29 -0.254551524939251 -0.127305185849637 -0.344835524335553 - 29 0.133740369403311 -0.369525308239307 -0.695983979928545 - 29 0.545048544563572 0.128146921896498 -0.529811307633437 - 29 0.141086283481581 -0.778459547391005 0.229680237951584 - 29 -0.717054748419517 -0.427110003146379 0.577093520146357 - 29 0.324469386369707 0.008101905593408 0.644611808889858 - 29 0.135788300808147 0.371717548793287 0.038748127335298 - 29 0.177691530234179 0.108688247378261 0.153576962530874 - 29 -0.511768847052343 -0.207162736984805 0.530268228554199 - 29 0.853758870570348 0.513030014813186 -0.454986954162295 - 29 -0.604595577547070 -0.533406426384571 -0.001672255175810 - 29 -0.096867824319007 0.499372782396899 -0.432080817595670 - 29 -0.349786223083243 -0.420512084884346 -0.131022614257226 - 29 0.281923102368426 -0.004031405467813 0.473290523390833 - 29 -0.498568229268500 -0.059459352414328 0.405399862080584 - 29 -0.132889031200628 -0.340411609709900 0.200437967656853 - 29 0.488207468788274 0.046387625522398 -0.537865814801933 - 29 -0.800003563012563 -0.365830214212590 0.125569283104946 - 29 -0.256306032755542 0.750216064287684 -0.771189678355968 - 29 0.427214568995715 0.638035190860992 0.444688200368267 - 29 0.395408195167293 -0.419229042506835 -0.752002919766069 - 29 0.470891139248920 -0.462840115550383 -0.636415789156648 - 29 -0.511004691364516 0.011894344965310 0.622374732241854 - 29 0.256224929203399 0.536878741332903 -0.109772047848408 - 29 0.436646409769758 0.179861102265591 -0.505628928561709 - 29 0.418731917566180 -0.720649317542427 -0.695587765962689 - 29 0.320972634404609 -0.553214798547667 0.120188874156008 - 29 -0.199637636571046 -0.538288343619006 0.403364633721348 - 29 0.160573655286319 -0.731406103403247 0.413954748952033 - 29 0.323443102850932 0.043726687054558 -0.949743465651861 - 29 0.029246094308216 0.319770868754925 0.297880107226246 - 29 0.265611152668083 0.564583434327494 -0.382342702130703 - 29 -0.611677596490613 -0.770293689328961 0.113141516151203 - 29 0.282708091140512 0.213337324779402 0.448991683615435 - 29 0.375166856139440 -0.356218236619454 0.319316606388015 - 29 0.555580721971711 0.538082709478658 0.545453376015367 - 29 0.163144677824724 -0.044362511938742 0.395723340301413 - 29 -0.233590955815308 0.005450775379303 0.224878018759455 - 29 -0.187286299252354 0.348442939996828 0.655480519806088 - 29 0.500115018745028 -0.510980014726421 0.121424206903436 - 29 -0.253908361999395 0.576909724734332 -0.162580726820968 - 29 -0.567462199814711 -0.258601570177654 0.325945709947948 - 29 0.648654908249793 -0.101487166122227 0.116913930367079 - 29 -0.398105346743351 0.213005069310150 -0.530714784573653 - 29 0.063929584090349 -0.401906229722624 0.561397681571970 - 29 -0.635546310704216 0.178523317259755 -0.742183427349039 - 29 -0.931881007126870 -0.147416308591470 0.208045697370280 - 29 0.512871699389018 0.364467772387085 -0.307635013697868 - 29 -0.367903145949674 0.016411472260143 0.123483334079505 - 29 -0.682615436018694 -0.651692612443829 -0.268238515429906 - 29 0.277965883720469 0.771813844054434 0.612349531955612 - 29 0.442278887795178 -0.582966379781445 -0.117298714951902 - 29 0.629385140742110 0.055971131449730 0.171240625028289 - 29 -0.674724300034739 -0.368260423364434 -0.128110374628475 - 29 -0.665598537078144 0.509309779200398 -0.602657056378791 - 29 -0.327800272640683 0.360356214011206 0.637391728274603 - 29 0.385148882720370 -0.171534715158156 -0.515681044746509 - 29 0.093816291930501 0.437858072548581 0.240962680461432 - 29 -0.220991627570134 0.603867001062565 -0.700996403052713 - 29 0.636740235269672 -0.082879982773248 -0.727571149552960 - 29 0.198144345111277 0.157390269261483 0.756013739534336 - 29 -0.202707350723650 0.667559875435698 -0.291749138284485 - 29 -0.321708404998396 0.551352606738166 0.479093434027899 - 29 0.545465690228623 -0.390972781517024 -0.307857276324018 - 29 0.689383396595469 -0.542867187671932 -0.230997300135183 - 29 -0.387071263619122 0.239027449128857 0.556428493186232 - 29 0.034190591628850 0.684845309464215 0.614204576797935 - Velocity (bohr/fs) - 29 0.000601973681611 -0.000100398647392 -0.003174861128458 - 29 -0.004641593730746 -0.001004076090559 -0.002891414526212 - 29 -0.000780819747810 -0.005010881784265 -0.002955778844192 - 29 0.001071533173779 0.002993785455884 0.001341443029020 - 29 -0.008427834574904 -0.001705880686357 -0.002783689502177 - 29 0.001216687855596 -0.004281102698519 0.002410280908695 - 29 0.001782621908823 -0.002901815998931 -0.001038451022490 - 29 -0.000694075713788 -0.004224809320030 -0.002749704546423 - 29 -0.001105675820358 -0.006670593979765 0.005782987740622 - 29 -0.004694009808885 -0.005129031319966 0.004279879980065 - 29 -0.002529622586351 0.000912329932849 0.008999363648258 - 29 0.001339460697366 0.002926662914469 0.004035759218321 - 29 -0.000590855476736 -0.000977799668809 -0.001858447195053 - 29 -0.000171551901325 0.001879395147579 0.008240232989174 - 29 0.007701947628029 -0.001675620783518 -0.002027920561616 - 29 -0.001569050363855 -0.001926530681255 0.004924097526246 - 29 -0.002645582955828 0.003409205671030 0.000413186879686 - 29 0.000079955476576 -0.000137722317616 -0.000200554673043 - 29 0.002857858668568 0.001298070881511 0.006398319330028 - 29 0.001107386252466 -0.004189288330061 0.003678528603863 - 29 0.000543943819864 -0.002620364466913 0.005987906980037 - 29 0.004291675532237 -0.002886070160471 0.003561784632766 - 29 -0.002013907520098 -0.005841811534151 0.004733334608368 - 29 0.000830093110673 0.006911364704624 -0.005025643355821 - 29 -0.000622146542173 0.002618738623777 0.004498808167341 - 29 0.000309863711973 -0.001145374317602 -0.006101436794744 - 29 0.000413156397942 0.004253198616655 -0.000757785786177 - 29 -0.000884756900231 -0.003266682936783 0.005672702070471 - 29 0.005091803491088 0.005182961781090 -0.002483645378495 - 29 0.002472554548339 0.003033312177804 -0.000282382828809 - 29 0.004818556955506 -0.000146748541209 -0.007187204165310 - 29 0.004614602457331 -0.001673332738359 -0.003697844033746 - 29 -0.000192266627041 -0.005199965664035 0.003482369871688 - 29 0.000049426365688 -0.001387301346731 0.003812597593622 - 29 0.001045201946418 -0.002397482621104 -0.005495115542989 - 29 -0.000446831507036 0.000780891837469 0.000787678995603 - 29 0.005726171295520 -0.001423142083157 0.002073306759719 - 29 -0.000516611456661 -0.000390207038206 -0.000357970127532 - 29 -0.000991003457243 -0.000295506323396 0.008648366165935 - 29 -0.002397215789164 -0.001996869283330 0.014004103342152 - 29 -0.000656082676321 0.002525237026779 0.007297939244468 - 29 0.002174153724306 -0.002119735382719 0.002367734759422 - 29 0.001179802140420 -0.000630123759658 0.007096936778759 - 29 -0.000957943256788 0.003576239505750 0.001135357256660 - 29 0.000320140837223 -0.004115441916746 0.009960673266071 - 29 0.002713273294768 -0.001522473993440 0.002376406294557 - 29 0.000936807339210 -0.000615175244846 0.005757153547295 - 29 0.005126154701667 -0.000173527526404 0.005720115712991 - 29 0.000199606987694 0.000457187065537 -0.003690211602750 - 29 0.002847526961359 -0.004406190363304 -0.002230645522915 - 29 -0.006341022137296 0.002882631542585 -0.002454518239516 - 29 -0.003728055445313 -0.001321322506376 -0.002846575650016 - 29 0.003825811718145 0.002525052702035 -0.002470007818032 - 29 -0.004202608025416 0.005416111305617 0.000703923486580 - 29 -0.001679019999469 -0.000424543819250 -0.001793853022059 - 29 0.006083296576313 0.004524150227678 -0.001704284574945 - 29 0.004591773120833 0.003009611890113 -0.002545354462296 - 29 0.004253839612259 0.000675894108693 0.006281434845034 - 29 -0.003926821901169 -0.003132705025492 0.004257634727933 - 29 -0.000997310455744 0.002126948750354 -0.001643120892207 - 29 0.001301547583584 0.004985234258962 0.000953035489421 - 29 -0.000094220482895 -0.002192403503799 -0.006809028622168 - 29 -0.001815791234665 0.000677461615569 0.001634600329534 - 29 0.002688310508541 0.003944453767031 0.000522689687451 - 29 0.001247219198767 -0.000506793468818 -0.000660484789293 - 29 -0.002383868166660 0.004804968033077 0.003027517055791 - 29 -0.001996639668124 0.000514232951201 -0.002903865898711 - 29 0.002138537708264 -0.000346455068386 0.003993754581605 - 29 -0.000340346085870 -0.000665079258157 -0.000832353740286 - 29 -0.002976163211744 -0.002539836469456 -0.000717141328077 - 29 0.001207984010118 0.001666365716135 0.002993782990246 - 29 -0.002112890283361 -0.004546791730541 -0.001621970654041 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 - 29 0.1661517273E+03 -0.1678730959E+04 0.1899770062E+02 - 29 0.1662263282E+03 -0.1678699799E+04 0.1899938905E+02 - 29 0.1661755363E+03 -0.1678571834E+04 0.1899973151E+02 - 29 0.1661966106E+03 -0.1678359588E+04 0.1900198671E+02 - 29 0.1662189589E+03 -0.1678427068E+04 0.1900044511E+02 - 29 0.1662468720E+03 -0.1678173902E+04 0.1900339414E+02 - 29 0.1661634076E+03 -0.1678664924E+04 0.1900200722E+02 - 29 0.1661747995E+03 -0.1678950362E+04 0.1899410315E+02 - 29 0.1662423795E+03 -0.1678566341E+04 0.1899936332E+02 - 29 0.1661766260E+03 -0.1679062200E+04 0.1899460902E+02 - 29 0.1662107772E+03 -0.1678275229E+04 0.1900214676E+02 - 29 0.1662404275E+03 -0.1678522049E+04 0.1900096984E+02 - 29 0.1661743278E+03 -0.1678346988E+04 0.1900046915E+02 - 29 0.1662426684E+03 -0.1678243879E+04 0.1900266731E+02 - 29 0.1662329058E+03 -0.1678694392E+04 0.1899767602E+02 - 29 0.1662410105E+03 -0.1678330541E+04 0.1900241490E+02 - 29 0.1662399859E+03 -0.1678454372E+04 0.1900076599E+02 - 29 0.1661320718E+03 -0.1678654724E+04 0.1900197854E+02 - 29 0.1661786005E+03 -0.1678718581E+04 0.1899716387E+02 - 29 0.1662205971E+03 -0.1678508344E+04 0.1899762796E+02 - 29 0.1662006646E+03 -0.1678442212E+04 0.1899935580E+02 - 29 0.1662254510E+03 -0.1678791639E+04 0.1899665013E+02 - 29 0.1661853230E+03 -0.1678830421E+04 0.1899869827E+02 - 29 0.1661883222E+03 -0.1678494598E+04 0.1900055190E+02 - 29 0.1661671918E+03 -0.1679065047E+04 0.1899316592E+02 - 29 0.1662589550E+03 -0.1678133799E+04 0.1900385121E+02 - 29 0.1662424207E+03 -0.1678203770E+04 0.1900052744E+02 - 29 0.1662438763E+03 -0.1678627320E+04 0.1899840839E+02 - 29 0.1662456411E+03 -0.1678032574E+04 0.1900559234E+02 - 29 0.1661555455E+03 -0.1678666738E+04 0.1899639393E+02 - 29 0.1662619644E+03 -0.1678254527E+04 0.1900140116E+02 - 29 0.1661477905E+03 -0.1678563616E+04 0.1900048074E+02 - 29 0.1661595111E+03 -0.1678537378E+04 0.1900098743E+02 - 29 0.1662712555E+03 -0.1678197134E+04 0.1900583566E+02 - 29 0.1662242291E+03 -0.1678479539E+04 0.1899793587E+02 - 29 0.1661818715E+03 -0.1678555963E+04 0.1899768260E+02 - 29 0.1662742379E+03 -0.1678523310E+04 0.1899803807E+02 - 29 0.1662848706E+03 -0.1678369646E+04 0.1900182150E+02 - 29 0.1661894047E+03 -0.1678438213E+04 0.1899773057E+02 - 29 0.1661848883E+03 -0.1678469956E+04 0.1900036387E+02 - 29 0.1661888099E+03 -0.1678512841E+04 0.1900246296E+02 - 29 0.1661993669E+03 -0.1678457341E+04 0.1899897308E+02 - 29 0.1661869425E+03 -0.1678483945E+04 0.1899821892E+02 - 29 0.1662466796E+03 -0.1678301681E+04 0.1900203713E+02 - 29 0.1661908293E+03 -0.1678643583E+04 0.1899816442E+02 - 29 0.1662187485E+03 -0.1678414997E+04 0.1900067452E+02 - 29 0.1661912973E+03 -0.1678424443E+04 0.1900102573E+02 - 29 0.1661507785E+03 -0.1678852507E+04 0.1899604956E+02 - 29 0.1662556043E+03 -0.1677999319E+04 0.1900272040E+02 - 29 0.1662265332E+03 -0.1678436086E+04 0.1899933754E+02 - 29 0.1662866310E+03 -0.1678360996E+04 0.1899935040E+02 - 29 0.1662813715E+03 -0.1678098001E+04 0.1900342892E+02 - 29 0.1662467171E+03 -0.1678288537E+04 0.1899994852E+02 - 29 0.1661620615E+03 -0.1678491130E+04 0.1899989975E+02 - 29 0.1661776702E+03 -0.1678441558E+04 0.1900018881E+02 - 29 0.1662425898E+03 -0.1678145276E+04 0.1900293603E+02 - 29 0.1662419747E+03 -0.1678182344E+04 0.1900119461E+02 - 29 0.1661522757E+03 -0.1678513010E+04 0.1899926551E+02 - 29 0.1661879773E+03 -0.1678727516E+04 0.1899820366E+02 - 29 0.1661695335E+03 -0.1678443876E+04 0.1900196536E+02 - 29 0.1662037037E+03 -0.1678429223E+04 0.1899944738E+02 - 29 0.1661761776E+03 -0.1678620542E+04 0.1899721176E+02 - 29 0.1662138590E+03 -0.1678251210E+04 0.1900434482E+02 - 29 0.1662160254E+03 -0.1678635639E+04 0.1899771497E+02 - 29 0.1662288261E+03 -0.1678394379E+04 0.1900034535E+02 - 29 0.1662242857E+03 -0.1678436849E+04 0.1899866445E+02 - 29 0.1662270627E+03 -0.1678038697E+04 0.1900486692E+02 - 29 0.1662035551E+03 -0.1678360597E+04 0.1899947050E+02 - 29 0.1661723161E+03 -0.1678617601E+04 0.1899829206E+02 - 29 0.1662379748E+03 -0.1678103451E+04 0.1900401933E+02 - 29 0.1662356126E+03 -0.1678562017E+04 0.1899824788E+02 - 29 0.1661906789E+03 -0.1678457135E+04 0.1899920746E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5100000000E+02, Etot,Ep,Ek (eV) = -0.3576767218E+06 -0.3576787038E+06 0.1981993453E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5100000000E+02 0.21296E+03 0.30000E+03 0.34636E+03 0.10000E+03 0.17664E+05 - TOTAL MOMENTUM - 0.12674E+01 -0.11855E+01 0.53829E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9722819701E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726055E+03 -0.184447E+01 0.255187E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.184448E+01 0.726184E+03 -0.352058E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.255176E+00 -0.352051E+00 0.727189E+03 - Pressure Internal(Hartree/bohr^3) - -0.4625621384E-02 0.1175098024E-04 -0.1625736116E-05 - 0.1175098024E-04 -0.4626440668E-02 0.2242903401E-05 - -0.1625736116E-05 0.2242903401E-05 -0.4632847052E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998042328134582 0.998652568281246 0.000621089157995 1 1 1 - 29 0.157124670896114 0.173300944367752 0.987042434646335 1 1 1 - 29 0.158793282276981 0.988740976799540 0.244114305232866 1 1 1 - 29 0.007622756954388 0.166423753409001 0.261269349565416 1 1 1 - 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29 0.024973584128295 0.671961413217888 0.607310037878731 - Velocity (bohr/fs) - 29 0.000611975774317 -0.000095301742738 -0.002938661356962 - 29 -0.004029518741999 -0.001159833147170 -0.002520466919449 - 29 -0.000610582901004 -0.004376090970781 -0.002593023910122 - 29 0.000791316063867 0.002695507327071 0.001111829524035 - 29 -0.007486804289852 -0.001486992409615 -0.002425430821718 - 29 0.001167692840710 -0.003836011168296 0.002272616698504 - 29 0.001576796404303 -0.002521368614061 -0.000748180575626 - 29 -0.000776832546744 -0.003853156880058 -0.002341589919711 - 29 -0.001039279504874 -0.005814759686248 0.005163090704155 - 29 -0.004046697006768 -0.004520262206838 0.003711083206910 - 29 -0.002371793586459 0.000822685583034 0.007958127966329 - 29 0.001175115817203 0.002544790065533 0.003638155090085 - 29 -0.000582767616092 -0.000912563263035 -0.001718475863801 - 29 -0.000015207032602 0.001753761046757 0.007302422012456 - 29 0.006727403296067 -0.001656076962188 -0.001708630604509 - 29 -0.001253899021407 -0.001596964238290 0.004450572337673 - 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29 -0.005556009794656 0.002557410939007 -0.002015977359564 - 29 -0.003114568574546 -0.001152685822376 -0.002631618656692 - 29 0.003317373953824 0.002182925157807 -0.002148305302154 - 29 -0.003696681837369 0.004889782700669 0.000602073342633 - 29 -0.001332064621045 -0.000206589800744 -0.001548055858546 - 29 0.005419907102819 0.003877634332838 -0.001706100720903 - 29 0.004029966060370 0.002879221737528 -0.002266605813389 - 29 0.003673270340533 0.000594169675426 0.005630801602311 - 29 -0.003365268944559 -0.002731641778130 0.003880590046060 - 29 -0.000719273754416 0.001782510688027 -0.001320329511301 - 29 0.001263432714966 0.004408171660465 0.000688590582028 - 29 -0.000190300191020 -0.001933629705712 -0.006011962132991 - 29 -0.001664022678056 0.000494543816748 0.001411264324188 - 29 0.002489703825552 0.003399451375681 0.000663621047799 - 29 0.000953845970024 -0.000435194895959 -0.000397558291686 - 29 -0.002208317408200 0.004299116287606 0.002529639772419 - 29 -0.001749063920260 0.000283137399990 -0.002543796131783 - 29 0.002018114335463 -0.000462909489155 0.003478567352958 - 29 -0.000455495602330 -0.000495366477434 -0.000667326511290 - 29 -0.002877228452449 -0.002148354563653 -0.000584453160479 - 29 0.001197910672475 0.001441502420230 0.002553700733279 - 29 -0.001918196468659 -0.004295747432355 -0.001633143784498 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 - 29 0.1661529663E+03 -0.1678738538E+04 0.1899771674E+02 - 29 0.1662278189E+03 -0.1678701538E+04 0.1899933205E+02 - 29 0.1661759942E+03 -0.1678580255E+04 0.1899972260E+02 - 29 0.1661969326E+03 -0.1678361103E+04 0.1900201929E+02 - 29 0.1662198327E+03 -0.1678449928E+04 0.1900056495E+02 - 29 0.1662475921E+03 -0.1678176475E+04 0.1900346534E+02 - 29 0.1661640772E+03 -0.1678659356E+04 0.1900203906E+02 - 29 0.1661755781E+03 -0.1678956230E+04 0.1899398576E+02 - 29 0.1662458784E+03 -0.1678575881E+04 0.1899943593E+02 - 29 0.1661778742E+03 -0.1679058959E+04 0.1899453127E+02 - 29 0.1662104418E+03 -0.1678280554E+04 0.1900216426E+02 - 29 0.1662431688E+03 -0.1678522650E+04 0.1900104020E+02 - 29 0.1661745624E+03 -0.1678362068E+04 0.1900053691E+02 - 29 0.1662447100E+03 -0.1678226018E+04 0.1900262291E+02 - 29 0.1662351996E+03 -0.1678701374E+04 0.1899762801E+02 - 29 0.1662406960E+03 -0.1678331760E+04 0.1900239262E+02 - 29 0.1662413577E+03 -0.1678460456E+04 0.1900080285E+02 - 29 0.1661325111E+03 -0.1678655727E+04 0.1900201500E+02 - 29 0.1661801209E+03 -0.1678719743E+04 0.1899715339E+02 - 29 0.1662208176E+03 -0.1678521417E+04 0.1899756770E+02 - 29 0.1662010276E+03 -0.1678439827E+04 0.1899931707E+02 - 29 0.1662269247E+03 -0.1678793431E+04 0.1899660136E+02 - 29 0.1661877358E+03 -0.1678820259E+04 0.1899871434E+02 - 29 0.1661903453E+03 -0.1678493786E+04 0.1900050611E+02 - 29 0.1661684475E+03 -0.1679074350E+04 0.1899313263E+02 - 29 0.1662603720E+03 -0.1678119319E+04 0.1900389740E+02 - 29 0.1662418428E+03 -0.1678201589E+04 0.1900043886E+02 - 29 0.1662472408E+03 -0.1678613172E+04 0.1899837367E+02 - 29 0.1662498471E+03 -0.1678041223E+04 0.1900578511E+02 - 29 0.1661566932E+03 -0.1678669479E+04 0.1899638314E+02 - 29 0.1662636913E+03 -0.1678249576E+04 0.1900142348E+02 - 29 0.1661488111E+03 -0.1678558460E+04 0.1900054274E+02 - 29 0.1661593374E+03 -0.1678540925E+04 0.1900101453E+02 - 29 0.1662754789E+03 -0.1678194123E+04 0.1900598548E+02 - 29 0.1662263822E+03 -0.1678482131E+04 0.1899786239E+02 - 29 0.1661813088E+03 -0.1678558993E+04 0.1899758641E+02 - 29 0.1662759134E+03 -0.1678534152E+04 0.1899807499E+02 - 29 0.1662853490E+03 -0.1678383091E+04 0.1900185338E+02 - 29 0.1661899861E+03 -0.1678444528E+04 0.1899764042E+02 - 29 0.1661863181E+03 -0.1678464274E+04 0.1900031971E+02 - 29 0.1661896977E+03 -0.1678512681E+04 0.1900252758E+02 - 29 0.1661987156E+03 -0.1678458324E+04 0.1899888633E+02 - 29 0.1661873463E+03 -0.1678478369E+04 0.1899818552E+02 - 29 0.1662476798E+03 -0.1678300467E+04 0.1900201797E+02 - 29 0.1661913819E+03 -0.1678645685E+04 0.1899811689E+02 - 29 0.1662193397E+03 -0.1678416352E+04 0.1900066237E+02 - 29 0.1661922783E+03 -0.1678420700E+04 0.1900104431E+02 - 29 0.1661514288E+03 -0.1678867731E+04 0.1899601306E+02 - 29 0.1662552708E+03 -0.1678005697E+04 0.1900280855E+02 - 29 0.1662282196E+03 -0.1678432828E+04 0.1899932814E+02 - 29 0.1662906414E+03 -0.1678352305E+04 0.1899938764E+02 - 29 0.1662836573E+03 -0.1678083829E+04 0.1900342587E+02 - 29 0.1662496301E+03 -0.1678279767E+04 0.1899991197E+02 - 29 0.1661649333E+03 -0.1678464991E+04 0.1899986995E+02 - 29 0.1661783135E+03 -0.1678438858E+04 0.1900019556E+02 - 29 0.1662445205E+03 -0.1678134293E+04 0.1900295229E+02 - 29 0.1662424783E+03 -0.1678191770E+04 0.1900123675E+02 - 29 0.1661527161E+03 -0.1678498178E+04 0.1899917850E+02 - 29 0.1661898728E+03 -0.1678728057E+04 0.1899822502E+02 - 29 0.1661708006E+03 -0.1678428310E+04 0.1900193102E+02 - 29 0.1662041524E+03 -0.1678429555E+04 0.1899946855E+02 - 29 0.1661778118E+03 -0.1678620859E+04 0.1899712726E+02 - 29 0.1662153849E+03 -0.1678246115E+04 0.1900443168E+02 - 29 0.1662161786E+03 -0.1678632057E+04 0.1899761459E+02 - 29 0.1662314214E+03 -0.1678391601E+04 0.1900041136E+02 - 29 0.1662244964E+03 -0.1678429417E+04 0.1899852784E+02 - 29 0.1662285732E+03 -0.1678026186E+04 0.1900490043E+02 - 29 0.1662044821E+03 -0.1678363939E+04 0.1899951672E+02 - 29 0.1661739536E+03 -0.1678614623E+04 0.1899837649E+02 - 29 0.1662382149E+03 -0.1678094945E+04 0.1900403399E+02 - 29 0.1662369462E+03 -0.1678567568E+04 0.1899826325E+02 - 29 0.1661903977E+03 -0.1678457542E+04 0.1899919384E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5200000000E+02, Etot,Ep,Ek (eV) = -0.3576770657E+06 -0.3576786284E+06 0.1562719911E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5200000000E+02 0.16791E+03 0.30000E+03 0.34293E+03 0.10000E+03 0.17832E+05 - TOTAL MOMENTUM - 0.11505E+01 -0.10754E+01 0.48839E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9179634228E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725831E+03 -0.185858E+01 0.265979E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.185860E+01 0.726005E+03 -0.357003E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.266004E+00 -0.356984E+00 0.727001E+03 - Pressure Internal(Hartree/bohr^3) - -0.4624194761E-02 0.1184087449E-04 -0.1694604047E-05 - 0.1184087449E-04 -0.4625300380E-02 0.2274367514E-05 - -0.1694604047E-05 0.2274367514E-05 -0.4631645417E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998072410624966 0.998648015299392 0.000414265274150 1 1 1 - 29 0.156942265076728 0.173240736687859 0.986870806328184 1 1 1 - 29 0.158767373692110 0.988542165142004 0.243937182962841 1 1 1 - 29 0.007654891791578 0.166548294256863 0.261342822602261 1 1 1 - 29 0.982077043620476 0.999216700592169 0.482345821686109 1 1 1 - 29 0.163724459105331 0.156730143712203 0.500315879048302 1 1 1 - 29 0.174302099848750 0.992493921813205 0.737679217835438 1 1 1 - 29 0.003355025115652 0.162562901095918 0.733999847104692 1 1 1 - 29 0.996411909098786 0.318188618879527 0.014288619095381 1 1 1 - 29 0.152083687712269 0.486165553518272 0.019556802077677 1 1 1 - 29 0.170271686652864 0.335096412424343 0.280244954819815 1 1 1 - 29 0.005537406513933 0.509889041695683 0.261543474477214 1 1 1 - 29 0.000608178494046 0.333635787000132 0.505204502804829 1 1 1 - 29 0.162449868628540 0.499179528962530 0.525359253580940 1 1 1 - 29 0.185173340713422 0.333036107350622 0.739296680699827 1 1 1 - 29 0.990824452650979 0.489601014588814 0.760388363950137 1 1 1 - 29 0.995092787959392 0.678336234805131 0.994778670952741 1 1 1 - 29 0.162519775832269 0.827786862705582 0.995749831387684 1 1 1 - 29 0.173951047207681 0.667513370945892 0.273381598217734 1 1 1 - 29 0.996866775273133 0.826163499543194 0.263924314792325 1 1 1 - 29 0.997785411045869 0.660283790634100 0.518088877343671 1 1 1 - 29 0.180197217451625 0.830753994491346 0.502997298944796 1 1 1 - 29 0.155469765150488 0.655362376894387 0.767775640890566 1 1 1 - 29 0.998888268983741 0.847894892550508 0.729267199903241 1 1 1 - 29 0.336187870958361 0.011422271138119 0.014563618734253 1 1 1 - 29 0.506660956760095 0.159344615463070 0.974346259412680 1 1 1 - 29 0.506476061185858 0.998714179379447 0.239203927589713 1 1 1 - 29 0.325421743607613 0.165276003917994 0.269582206842189 1 1 1 - 29 0.342973952875337 0.007971335552333 0.495659154561253 1 1 1 - 29 0.510825334925540 0.174881522704531 0.493705864127717 1 1 1 - 29 0.512762593260752 0.994582274796254 0.724413740483390 1 1 1 - 29 0.342044897735361 0.157470951926278 0.746056267606370 1 1 1 - 29 0.327596443412442 0.317753235024332 0.017639017245365 1 1 1 - 29 0.501465357728273 0.493793533287354 0.015085524906335 1 1 1 - 29 0.505477091223131 0.329253604147355 0.226137264791463 1 1 1 - 29 0.331723371064515 0.502823902207499 0.258401003564524 1 1 1 - 29 0.344926600116537 0.338045080779271 0.497942004383657 1 1 1 - 29 0.493615937689940 0.490995743898661 0.507266059282193 1 1 1 - 29 0.503261296812793 0.337821951700522 0.770466194936611 1 1 1 - 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29 0.1662402091E+03 -0.1678331884E+04 0.1900235125E+02 - 29 0.1662425817E+03 -0.1678474727E+04 0.1900086103E+02 - 29 0.1661330824E+03 -0.1678662104E+04 0.1900207879E+02 - 29 0.1661813795E+03 -0.1678715762E+04 0.1899709223E+02 - 29 0.1662206493E+03 -0.1678520170E+04 0.1899742499E+02 - 29 0.1662013306E+03 -0.1678442947E+04 0.1899930819E+02 - 29 0.1662285527E+03 -0.1678811703E+04 0.1899665322E+02 - 29 0.1661897125E+03 -0.1678810397E+04 0.1899871745E+02 - 29 0.1661920639E+03 -0.1678491500E+04 0.1900043315E+02 - 29 0.1661696062E+03 -0.1679085096E+04 0.1899312410E+02 - 29 0.1662618583E+03 -0.1678120537E+04 0.1900401982E+02 - 29 0.1662410930E+03 -0.1678197510E+04 0.1900034517E+02 - 29 0.1662502842E+03 -0.1678601055E+04 0.1899834755E+02 - 29 0.1662532828E+03 -0.1678030237E+04 0.1900585874E+02 - 29 0.1661577703E+03 -0.1678674395E+04 0.1899639808E+02 - 29 0.1662654879E+03 -0.1678261558E+04 0.1900153221E+02 - 29 0.1661495015E+03 -0.1678539233E+04 0.1900050569E+02 - 29 0.1661591053E+03 -0.1678540528E+04 0.1900099726E+02 - 29 0.1662790567E+03 -0.1678191842E+04 0.1900612351E+02 - 29 0.1662277978E+03 -0.1678469485E+04 0.1899771507E+02 - 29 0.1661807405E+03 -0.1678563571E+04 0.1899749551E+02 - 29 0.1662771280E+03 -0.1678540734E+04 0.1899807468E+02 - 29 0.1662856550E+03 -0.1678400257E+04 0.1900189843E+02 - 29 0.1661905152E+03 -0.1678449105E+04 0.1899754504E+02 - 29 0.1661879897E+03 -0.1678477335E+04 0.1900034422E+02 - 29 0.1661904376E+03 -0.1678515266E+04 0.1900259759E+02 - 29 0.1661983326E+03 -0.1678468987E+04 0.1899887433E+02 - 29 0.1661880060E+03 -0.1678488431E+04 0.1899822465E+02 - 29 0.1662481754E+03 -0.1678287399E+04 0.1900192380E+02 - 29 0.1661918851E+03 -0.1678656636E+04 0.1899812690E+02 - 29 0.1662199659E+03 -0.1678424510E+04 0.1900069737E+02 - 29 0.1661929756E+03 -0.1678410663E+04 0.1900101855E+02 - 29 0.1661516921E+03 -0.1678869825E+04 0.1899590348E+02 - 29 0.1662548052E+03 -0.1678011775E+04 0.1900287115E+02 - 29 0.1662299403E+03 -0.1678441200E+04 0.1899938897E+02 - 29 0.1662937598E+03 -0.1678329521E+04 0.1899932716E+02 - 29 0.1662856460E+03 -0.1678071375E+04 0.1900341687E+02 - 29 0.1662521393E+03 -0.1678271404E+04 0.1899987853E+02 - 29 0.1661682279E+03 -0.1678468521E+04 0.1900000351E+02 - 29 0.1661786275E+03 -0.1678427639E+04 0.1900013457E+02 - 29 0.1662461393E+03 -0.1678128382E+04 0.1900296774E+02 - 29 0.1662427562E+03 -0.1678201578E+04 0.1900126972E+02 - 29 0.1661536995E+03 -0.1678511263E+04 0.1899925175E+02 - 29 0.1661914077E+03 -0.1678721831E+04 0.1899819722E+02 - 29 0.1661719891E+03 -0.1678421295E+04 0.1900193413E+02 - 29 0.1662047357E+03 -0.1678437547E+04 0.1899952102E+02 - 29 0.1661793370E+03 -0.1678624842E+04 0.1899708030E+02 - 29 0.1662166764E+03 -0.1678239867E+04 0.1900449469E+02 - 29 0.1662162309E+03 -0.1678633037E+04 0.1899754456E+02 - 29 0.1662336520E+03 -0.1678391918E+04 0.1900048460E+02 - 29 0.1662247799E+03 -0.1678433252E+04 0.1899846728E+02 - 29 0.1662298501E+03 -0.1678017421E+04 0.1900494032E+02 - 29 0.1662049504E+03 -0.1678352693E+04 0.1899947327E+02 - 29 0.1661753384E+03 -0.1678610661E+04 0.1899844642E+02 - 29 0.1662386890E+03 -0.1678100823E+04 0.1900412630E+02 - 29 0.1662380631E+03 -0.1678577695E+04 0.1899829723E+02 - 29 0.1661899156E+03 -0.1678454777E+04 0.1899914840E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5300000000E+02, Etot,Ep,Ek (eV) = -0.3576773237E+06 -0.3576785654E+06 0.1241735622E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5300000000E+02 0.13342E+03 0.30000E+03 0.33897E+03 0.10000E+03 0.17966E+05 - TOTAL MOMENTUM - 0.10502E+01 -0.98090E+00 0.44554E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.8494616252E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725642E+03 -0.187168E+01 0.276427E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187168E+01 0.725851E+03 -0.346021E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.276439E+00 -0.346032E+00 0.726810E+03 - Pressure Internal(Hartree/bohr^3) - -0.4622986812E-02 0.1192428290E-04 -0.1761125849E-05 - 0.1192428290E-04 -0.4624318188E-02 0.2204498910E-05 - -0.1761125849E-05 0.2204498910E-05 -0.4630426548E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998103036677980 0.998643534397112 0.000221473663773 1 1 1 - 29 0.156784780091983 0.173173627217538 0.986721482237984 1 1 1 - 29 0.158748172520523 0.988369064743924 0.243782358453220 1 1 1 - 29 0.007675478001948 0.166660574417841 0.261402558270355 1 1 1 - 29 0.981771121079116 0.999158357622734 0.482201702735755 1 1 1 - 29 0.163778306296716 0.156570825873063 0.500469574354877 1 1 1 - 29 0.174366378385950 0.992395137453791 0.737652604413828 1 1 1 - 29 0.003311403412185 0.162398196902788 0.733867229641005 1 1 1 - 29 0.996365008662477 0.317959483823696 0.014607596115129 1 1 1 - 29 0.151927369140887 0.485983328352935 0.019774388256068 1 1 1 - 29 0.170166144597576 0.335130955532475 0.280728755247277 1 1 1 - 29 0.005584552501206 0.509989129856979 0.261772489728899 1 1 1 - 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29 0.662083002939325 0.345499315610487 0.513670202210486 1 1 1 - 29 0.836975114983472 0.495936388561657 0.480148775337349 1 1 1 - 29 0.835340990934299 0.340659901478147 0.756653353661792 1 1 1 - 29 0.667732186514942 0.510889743226188 0.739881022931740 1 1 1 - 29 0.674969198552269 0.665109265079755 0.989172974901994 1 1 1 - 29 0.831637196682649 0.841681756418894 0.016087372707406 1 1 1 - 29 0.828673723798036 0.674032816639982 0.241297254956150 1 1 1 - 29 0.663931556937218 0.838866074616020 0.265381619829878 1 1 1 - 29 0.673381636754099 0.660683749246520 0.494759747338573 1 1 1 - 29 0.835774516350168 0.822213253658615 0.497035522499486 1 1 1 - 29 0.832546337827349 0.672945210258726 0.763956275142629 1 1 1 - 29 0.664795134892669 0.833028395254077 0.756095977691984 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001896963322020 -0.001356465602888 0.000221473663773 1 1 1 - 29 0.156784780091983 0.173173627217538 -0.013278517762016 1 1 1 - 29 0.158748172520523 -0.011630935256077 0.243782358453220 1 1 1 - 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29 0.028297176027388 0.403265740381368 0.252266587940099 - 29 -0.202285368688734 0.634856113589340 -0.689073975605024 - 29 0.630992536850128 -0.086537157072162 -0.742776239579212 - 29 0.180068183059401 0.191497953079150 0.771498984917883 - 29 -0.214457232474041 0.653600632642760 -0.323882551844630 - 29 -0.265430693843196 0.532604794565785 0.501830923235066 - 29 0.522255943549452 -0.373229350683925 -0.328931133554350 - 29 0.654911335849840 -0.530692096584126 -0.250179405803947 - 29 -0.386542564737821 0.231966252744730 0.567780557642128 - 29 0.010184252964130 0.648812503105316 0.590205284243193 - Velocity (bohr/fs) - 29 0.000634215396224 -0.000092165842330 -0.002552676029803 - 29 -0.003002253207106 -0.001444001531310 -0.001907285003726 - 29 -0.000333744437457 -0.003315910009645 -0.001980394466004 - 29 0.000315588155441 0.002190275507144 0.000734127091776 - 29 -0.005935240388815 -0.001112330864053 -0.001845342378827 - 29 0.001087105397692 -0.003110307510795 0.002056245040372 - 29 0.001248300762433 -0.001885416872181 -0.000251810450942 - 29 -0.000932307525361 -0.003246975408258 -0.001663898244709 - 29 -0.000943378878414 -0.004382579785492 0.004136290420482 - 29 -0.002968026165872 -0.003518925390608 0.002767775380592 - 29 -0.002106042907175 0.000676768335149 0.006239060128839 - 29 0.000909952312733 0.001914890845364 0.002991619572443 - 29 -0.000576609617522 -0.000805217277505 -0.001477145029731 - 29 0.000256496962493 0.001546659411196 0.005751570809596 - 29 0.005105245260322 -0.001646996531550 -0.001172819574215 - 29 -0.000725579291709 -0.001050107418297 0.003675107297649 - 29 -0.001899395789233 0.002177761850631 0.000634111292004 - 29 0.000319278436622 0.000204785758809 -0.000057428329130 - 29 0.001923507002441 0.000966716748543 0.004428949514630 - 29 0.001199387817731 -0.003088877883466 0.002446429110446 - 29 0.000497803147267 -0.001695326251119 0.004326538539573 - 29 0.002848389601606 -0.002181961849509 0.003069137168380 - 29 -0.000902070720285 -0.004079851976779 0.003458826827829 - 29 0.000809871056296 0.004582631497245 -0.003171066546099 - 29 -0.000785165404008 0.001485225353986 0.003014976467290 - 29 -0.000053357211579 -0.000554637828018 -0.003992181390002 - 29 -0.000036707025173 0.003501980156144 -0.000090703796061 - 29 -0.000284000131025 -0.002425820200639 0.003756615122044 - 29 0.003610301976663 0.003439576086339 -0.001759605807196 - 29 0.001537619058748 0.002138656588731 0.000169286615301 - 29 0.003290918132998 0.000437473507730 -0.004841585720474 - 29 0.003199123492458 -0.000841988315859 -0.002840895957076 - 29 -0.000012504903337 -0.003493979806173 0.002310506163316 - 29 -0.000081507245080 -0.000474496700282 0.002540146312278 - 29 0.000541407251266 -0.001826765035541 -0.003387834797529 - 29 -0.000360038397243 0.000336645096961 0.000375718607771 - 29 0.004078165188293 -0.001479574773036 0.001826408106787 - 29 0.000076981125398 0.000280559237984 -0.000334536343432 - 29 -0.000942125177894 -0.000363158055097 0.006100073059631 - 29 -0.002063988506330 -0.001213288812237 0.010219537383731 - 29 -0.000898939182864 0.001481964062422 0.005042118297497 - 29 0.001510674606894 -0.001543788119868 0.001490947424304 - 29 0.001040686233430 -0.000468082057882 0.005126642292092 - 29 -0.000558002651714 0.002409301155581 0.000364567941121 - 29 -0.000133446657677 -0.002695068706427 0.007352597970104 - 29 0.002201874781234 -0.001568613364232 0.001883690522097 - 29 0.001117370228272 -0.000279088648211 0.004060241292305 - 29 0.003341014095260 -0.000047151674775 0.004185354398716 - 29 0.000434104825379 0.000180125951440 -0.002366784752042 - 29 0.002070371662189 -0.002977771775153 -0.002085220975702 - 29 -0.004244250554652 0.002024832703289 -0.001278762989865 - 29 -0.002080101528739 -0.000865606171234 -0.002295081024812 - 29 0.002468103000803 0.001614044885813 -0.001611924297865 - 29 -0.002851110477790 0.004023385548504 0.000430069601273 - 29 -0.000749866081659 0.000164604242970 -0.001138430522181 - 29 0.004314691720005 0.002794563458400 -0.001718821875171 - 29 0.003099386727299 0.002680834122420 -0.001798395595801 - 29 0.002707453324556 0.000450751818273 0.004563050198769 - 29 -0.002429123509734 -0.002069246775018 0.003252572732780 - 29 -0.000243872365242 0.001199719539099 -0.000773251355135 - 29 0.001197488846447 0.003457386078461 0.000244448668332 - 29 -0.000358006284282 -0.001498923896767 -0.004685494835097 - 29 -0.001402647326522 0.000192186646402 0.001037247986920 - 29 0.002169449570482 0.002485996767253 0.000912877994770 - 29 0.000457783116475 -0.000315408763267 0.000057990461780 - 29 -0.001925164251705 0.003462874203255 0.001691397244895 - 29 -0.001337088879603 -0.000111005946410 -0.001940497091626 - 29 0.001817711769144 -0.000665146734434 0.002619647849673 - 29 -0.000654246203270 -0.000211438056053 -0.000383370790304 - 29 -0.002730392210594 -0.001497852397893 -0.000355941317390 - 29 0.001194587504215 0.001070382737325 0.001817361565912 - 29 -0.001596945205974 -0.003901241951719 -0.001665463260830 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459068E+06 - 29 0.1661549942E+03 -0.1678739603E+04 0.1899765730E+02 - 29 0.1662301743E+03 -0.1678715828E+04 0.1899929039E+02 - 29 0.1661768207E+03 -0.1678587636E+04 0.1899966443E+02 - 29 0.1661973704E+03 -0.1678357083E+04 0.1900203425E+02 - 29 0.1662200724E+03 -0.1678436351E+04 0.1900043023E+02 - 29 0.1662482980E+03 -0.1678176420E+04 0.1900354460E+02 - 29 0.1661655587E+03 -0.1678656113E+04 0.1900212105E+02 - 29 0.1661768108E+03 -0.1678962409E+04 0.1899375884E+02 - 29 0.1662511801E+03 -0.1678569971E+04 0.1899940495E+02 - 29 0.1661803701E+03 -0.1679084327E+04 0.1899458226E+02 - 29 0.1662094577E+03 -0.1678277616E+04 0.1900209188E+02 - 29 0.1662473811E+03 -0.1678515210E+04 0.1900108513E+02 - 29 0.1661744014E+03 -0.1678361142E+04 0.1900047198E+02 - 29 0.1662488821E+03 -0.1678236316E+04 0.1900279349E+02 - 29 0.1662389192E+03 -0.1678717388E+04 0.1899751531E+02 - 29 0.1662396853E+03 -0.1678334876E+04 0.1900233712E+02 - 29 0.1662431867E+03 -0.1678467791E+04 0.1900079692E+02 - 29 0.1661334771E+03 -0.1678658494E+04 0.1900208395E+02 - 29 0.1661825910E+03 -0.1678715688E+04 0.1899707991E+02 - 29 0.1662204394E+03 -0.1678522655E+04 0.1899732398E+02 - 29 0.1662016579E+03 -0.1678451419E+04 0.1899932486E+02 - 29 0.1662295858E+03 -0.1678812670E+04 0.1899659839E+02 - 29 0.1661917293E+03 -0.1678812085E+04 0.1899878979E+02 - 29 0.1661938090E+03 -0.1678494080E+04 0.1900039879E+02 - 29 0.1661703507E+03 -0.1679084822E+04 0.1899305339E+02 - 29 0.1662632008E+03 -0.1678125961E+04 0.1900412984E+02 - 29 0.1662405641E+03 -0.1678207438E+04 0.1900033793E+02 - 29 0.1662534620E+03 -0.1678611700E+04 0.1899847288E+02 - 29 0.1662564288E+03 -0.1678021569E+04 0.1900592511E+02 - 29 0.1661583930E+03 -0.1678665271E+04 0.1899632913E+02 - 29 0.1662665514E+03 -0.1678254882E+04 0.1900151517E+02 - 29 0.1661505560E+03 -0.1678536359E+04 0.1900058282E+02 - 29 0.1661589691E+03 -0.1678540873E+04 0.1900097964E+02 - 29 0.1662820739E+03 -0.1678188291E+04 0.1900622395E+02 - 29 0.1662292828E+03 -0.1678474252E+04 0.1899768448E+02 - 29 0.1661802820E+03 -0.1678573466E+04 0.1899746422E+02 - 29 0.1662778029E+03 -0.1678535123E+04 0.1899801375E+02 - 29 0.1662854567E+03 -0.1678400980E+04 0.1900183904E+02 - 29 0.1661909975E+03 -0.1678451688E+04 0.1899745309E+02 - 29 0.1661891216E+03 -0.1678472664E+04 0.1900028555E+02 - 29 0.1661910054E+03 -0.1678515408E+04 0.1900262688E+02 - 29 0.1661979383E+03 -0.1678479181E+04 0.1899886248E+02 - 29 0.1661884549E+03 -0.1678484986E+04 0.1899818668E+02 - 29 0.1662489538E+03 -0.1678294438E+04 0.1900197375E+02 - 29 0.1661922672E+03 -0.1678658927E+04 0.1899807169E+02 - 29 0.1662204529E+03 -0.1678430870E+04 0.1900071976E+02 - 29 0.1661939172E+03 -0.1678412720E+04 0.1900107221E+02 - 29 0.1661517583E+03 -0.1678863155E+04 0.1899576678E+02 - 29 0.1662539104E+03 -0.1678007478E+04 0.1900285537E+02 - 29 0.1662312613E+03 -0.1678443905E+04 0.1899940911E+02 - 29 0.1662971757E+03 -0.1678340000E+04 0.1899947652E+02 - 29 0.1662876785E+03 -0.1678079166E+04 0.1900353339E+02 - 29 0.1662545523E+03 -0.1678276422E+04 0.1899992217E+02 - 29 0.1661712852E+03 -0.1678469355E+04 0.1900012143E+02 - 29 0.1661791396E+03 -0.1678428270E+04 0.1900015829E+02 - 29 0.1662476278E+03 -0.1678126863E+04 0.1900301880E+02 - 29 0.1662425680E+03 -0.1678194991E+04 0.1900118583E+02 - 29 0.1661545040E+03 -0.1678516112E+04 0.1899927656E+02 - 29 0.1661929436E+03 -0.1678719440E+04 0.1899819871E+02 - 29 0.1661733486E+03 -0.1678426499E+04 0.1900201971E+02 - 29 0.1662049073E+03 -0.1678428437E+04 0.1899946237E+02 - 29 0.1661807469E+03 -0.1678628408E+04 0.1899704959E+02 - 29 0.1662179156E+03 -0.1678237534E+04 0.1900457484E+02 - 29 0.1662164096E+03 -0.1678640703E+04 0.1899753021E+02 - 29 0.1662353982E+03 -0.1678385876E+04 0.1900049938E+02 - 29 0.1662250836E+03 -0.1678442839E+04 0.1899844266E+02 - 29 0.1662312219E+03 -0.1678020151E+04 0.1900504197E+02 - 29 0.1662054062E+03 -0.1678347869E+04 0.1899946434E+02 - 29 0.1661764181E+03 -0.1678597558E+04 0.1899845090E+02 - 29 0.1662386936E+03 -0.1678095062E+04 0.1900414215E+02 - 29 0.1662387385E+03 -0.1678574290E+04 0.1899825017E+02 - 29 0.1661894205E+03 -0.1678453536E+04 0.1899912437E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5400000000E+02, Etot,Ep,Ek (eV) = -0.3576775142E+06 -0.3576785123E+06 0.9980443549E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5400000000E+02 0.10724E+03 0.30000E+03 0.33468E+03 0.10000E+03 0.18073E+05 - TOTAL MOMENTUM - 0.96525E+00 -0.90091E+00 0.40925E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.7701919041E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725471E+03 -0.187908E+01 0.281829E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187909E+01 0.725717E+03 -0.345393E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.281832E+00 -0.345393E+00 0.726650E+03 - Pressure Internal(Hartree/bohr^3) - -0.4621900646E-02 0.1197143235E-04 -0.1795512189E-05 - 0.1197143235E-04 -0.4623466338E-02 0.2200463923E-05 - -0.1795512189E-05 0.2200463923E-05 -0.4629410264E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998134301955584 0.998639021089139 0.000040602358378 1 1 1 - 29 0.156649283469934 0.173099820562645 0.986591616306661 1 1 1 - 29 0.158734804493312 0.988218574633278 0.243647291115264 1 1 1 - 29 0.007685689168910 0.166762037200291 0.261450284758233 1 1 1 - 29 0.981497839887191 0.999108151292241 0.482075698879368 1 1 1 - 29 0.163830546721598 0.156426617384051 0.500616873968283 1 1 1 - 29 0.174423918075898 0.992309929182810 0.737642357604754 1 1 1 - 29 0.003264043796635 0.162246037724741 0.733756284246575 1 1 1 - 29 0.996319847356972 0.317760935010486 0.014894092849572 1 1 1 - 29 0.151794046227991 0.485822151298669 0.019961951421675 1 1 1 - 29 0.170066163736455 0.335162456378860 0.281158233814957 1 1 1 - 29 0.005626206249431 0.510075910609798 0.261981390326805 1 1 1 - 29 0.000551908752428 0.333557208067741 0.504988277043164 1 1 1 - 29 0.162474899459395 0.499330463186993 0.526201173469673 1 1 1 - 29 0.185671547512205 0.332875381503429 0.739125002360446 1 1 1 - 29 0.990753645369888 0.489498537503273 0.760926329321607 1 1 1 - 29 0.994907431165051 0.678548756575348 0.994871492709802 1 1 1 - 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29 0.000247308295482 -0.000265580898737 0.000258039611908 - 29 -0.001816871794339 0.003126568147126 0.001340714513649 - 29 -0.001168673682543 -0.000281145331115 -0.001691969884030 - 29 0.001740313198297 -0.000756483823276 0.002267035955007 - 29 -0.000743788693005 -0.000092367680414 -0.000260862108365 - 29 -0.002686390983450 -0.001230106316546 -0.000257569356159 - 29 0.001203398985639 0.000919555816938 0.001512728856939 - 29 -0.001468575651288 -0.003760016197452 -0.001691092130872 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459074E+06 - 29 0.1661558212E+03 -0.1678736107E+04 0.1899761420E+02 - 29 0.1662308202E+03 -0.1678714881E+04 0.1899922975E+02 - 29 0.1661772060E+03 -0.1678592514E+04 0.1899964810E+02 - 29 0.1661975576E+03 -0.1678358153E+04 0.1900206574E+02 - 29 0.1662204628E+03 -0.1678448085E+04 0.1900049351E+02 - 29 0.1662484058E+03 -0.1678180138E+04 0.1900359351E+02 - 29 0.1661661795E+03 -0.1678654254E+04 0.1900216299E+02 - 29 0.1661773572E+03 -0.1678969609E+04 0.1899371795E+02 - 29 0.1662534642E+03 -0.1678574193E+04 0.1899942711E+02 - 29 0.1661810918E+03 -0.1679078730E+04 0.1899451117E+02 - 29 0.1662091378E+03 -0.1678286173E+04 0.1900212281E+02 - 29 0.1662493122E+03 -0.1678520554E+04 0.1900115847E+02 - 29 0.1661743515E+03 -0.1678361942E+04 0.1900045700E+02 - 29 0.1662503306E+03 -0.1678230146E+04 0.1900278209E+02 - 29 0.1662403211E+03 -0.1678722360E+04 0.1899746807E+02 - 29 0.1662392363E+03 -0.1678341360E+04 0.1900234904E+02 - 29 0.1662436468E+03 -0.1678463909E+04 0.1900076122E+02 - 29 0.1661338226E+03 -0.1678656153E+04 0.1900209267E+02 - 29 0.1661836368E+03 -0.1678716247E+04 0.1899707870E+02 - 29 0.1662204369E+03 -0.1678539545E+04 0.1899732439E+02 - 29 0.1662015962E+03 -0.1678443381E+04 0.1899923515E+02 - 29 0.1662303289E+03 -0.1678810984E+04 0.1899652763E+02 - 29 0.1661936474E+03 -0.1678815647E+04 0.1899888781E+02 - 29 0.1661954335E+03 -0.1678502722E+04 0.1900041491E+02 - 29 0.1661709742E+03 -0.1679082898E+04 0.1899299755E+02 - 29 0.1662640591E+03 -0.1678121908E+04 0.1900415458E+02 - 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29 0.1661925091E+03 -0.1678658288E+04 0.1899801426E+02 - 29 0.1662205011E+03 -0.1678427232E+04 0.1900066926E+02 - 29 0.1661947081E+03 -0.1678413642E+04 0.1900110222E+02 - 29 0.1661522250E+03 -0.1678877615E+04 0.1899578299E+02 - 29 0.1662530191E+03 -0.1678005247E+04 0.1900285317E+02 - 29 0.1662322180E+03 -0.1678437904E+04 0.1899937436E+02 - 29 0.1662999828E+03 -0.1678343453E+04 0.1899956247E+02 - 29 0.1662891340E+03 -0.1678077809E+04 0.1900357305E+02 - 29 0.1662565597E+03 -0.1678274781E+04 0.1899991074E+02 - 29 0.1661737613E+03 -0.1678451801E+04 0.1900010694E+02 - 29 0.1661795899E+03 -0.1678430826E+04 0.1900018962E+02 - 29 0.1662489591E+03 -0.1678124770E+04 0.1900306370E+02 - 29 0.1662424009E+03 -0.1678195084E+04 0.1900114770E+02 - 29 0.1661549174E+03 -0.1678503673E+04 0.1899918939E+02 - 29 0.1661945001E+03 -0.1678718590E+04 0.1899821786E+02 - 29 0.1661743296E+03 -0.1678421516E+04 0.1900202834E+02 - 29 0.1662051091E+03 -0.1678424639E+04 0.1899943791E+02 - 29 0.1661820670E+03 -0.1678631841E+04 0.1899701754E+02 - 29 0.1662190329E+03 -0.1678235846E+04 0.1900464968E+02 - 29 0.1662164827E+03 -0.1678646428E+04 0.1899750190E+02 - 29 0.1662368100E+03 -0.1678376866E+04 0.1900048745E+02 - 29 0.1662251359E+03 -0.1678445995E+04 0.1899837111E+02 - 29 0.1662322001E+03 -0.1678015963E+04 0.1900508442E+02 - 29 0.1662060702E+03 -0.1678354275E+04 0.1899952488E+02 - 29 0.1661773905E+03 -0.1678586462E+04 0.1899847093E+02 - 29 0.1662384557E+03 -0.1678087674E+04 0.1900412897E+02 - 29 0.1662394604E+03 -0.1678578355E+04 0.1899825698E+02 - 29 0.1661889326E+03 -0.1678453876E+04 0.1899911608E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5500000000E+02, Etot,Ep,Ek (eV) = -0.3576776544E+06 -0.3576784687E+06 0.8142590575E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5500000000E+02 0.87492E+02 0.30000E+03 0.33019E+03 0.10000E+03 0.18160E+05 - TOTAL MOMENTUM - 0.89433E+00 -0.83395E+00 0.37889E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.6828013092E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725323E+03 -0.188283E+01 0.290861E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188283E+01 0.725592E+03 -0.342877E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.290842E+00 -0.342891E+00 0.726502E+03 - Pressure Internal(Hartree/bohr^3) - -0.4620957544E-02 0.1199531028E-04 -0.1852983019E-05 - 0.1199531028E-04 -0.4622672972E-02 0.2184476502E-05 - -0.1852983019E-05 0.2184476502E-05 -0.4628468277E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998166332935923 0.998634392407485 0.999869638621692 1 1 1 - 29 0.156533172698853 0.173019361102939 0.986478690169041 1 1 1 - 29 0.158726542210575 0.988087910219973 0.243529686327095 1 1 1 - 29 0.007686478956730 0.166854004143726 0.261487465879491 1 1 1 - 29 0.981252714782458 0.999065216244181 0.481965197898543 1 1 1 - 29 0.163881542215910 0.156295241935214 0.500759215617339 1 1 1 - 29 0.174475806248868 0.992236663068647 0.737647080589689 1 1 1 - 29 0.003212885600296 0.162104408350611 0.733664401944612 1 1 1 - 29 0.996275897203950 0.317589269865497 0.015152544549808 1 1 1 - 29 0.151680945231124 0.485679147445860 0.020123270575214 1 1 1 - 29 0.169970850708596 0.335191368901881 0.281540684305843 1 1 1 - 29 0.005663202603589 0.510151109551126 0.262173285818096 1 1 1 - 29 0.000523486955881 0.333520875807311 0.504890845951615 1 1 1 - 29 0.162496114002335 0.499400194863503 0.526555046128257 1 1 1 - 29 0.185873201164566 0.332793899105927 0.739063171334079 1 1 1 - 29 0.990734132095979 0.489463423654147 0.761162597635778 1 1 1 - 29 0.994828081934822 0.678632623635706 0.994925334133932 1 1 1 - 29 0.162571432693520 0.827823570110573 0.995741148917191 1 1 1 - 29 0.174215716743034 0.667648930487362 0.274301313330753 1 1 1 - 29 0.997045092140191 0.825730451061435 0.264428114871114 1 1 1 - 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29 0.676468165164098 0.007725057657388 0.490006030290769 1 1 1 - 29 0.825203690938296 0.174579972744788 0.502619827096591 1 1 1 - 29 0.822656020445760 0.992274201482473 0.741460269688019 1 1 1 - 29 0.676747120889372 0.180376037287421 0.755754693423313 1 1 1 - 29 0.679037344714254 0.332019577703008 0.996321014298945 1 1 1 - 29 0.847083924095926 0.499443190882301 0.019218577064885 1 1 1 - 29 0.819321442426312 0.323530892621297 0.253142289071529 1 1 1 - 29 0.659715682380905 0.507184972395281 0.238120768430266 1 1 1 - 29 0.662197482823931 0.345799417210845 0.513678505949657 1 1 1 - 29 0.836932826788803 0.495807584514309 0.479541959933816 1 1 1 - 29 0.835214718638170 0.340666445672442 0.756782620128840 1 1 1 - 29 0.667932058428855 0.511095474630881 0.740031495467258 1 1 1 - 29 0.674993339172218 0.665083340807665 0.989210757113408 1 1 1 - 29 0.831459845529110 0.841986951573138 0.016283680393758 1 1 1 - 29 0.828559645508992 0.674005373069698 0.241049516388446 1 1 1 - 29 0.664101434940828 0.838792231607883 0.265713559686331 1 1 1 - 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29 0.1662250271E+03 -0.1678444944E+04 0.1899828743E+02 - 29 0.1662329795E+03 -0.1678008649E+04 0.1900509579E+02 - 29 0.1662063664E+03 -0.1678348119E+04 0.1899949987E+02 - 29 0.1661784745E+03 -0.1678584874E+04 0.1899855338E+02 - 29 0.1662383242E+03 -0.1678088499E+04 0.1900415937E+02 - 29 0.1662399705E+03 -0.1678583263E+04 0.1899827040E+02 - 29 0.1661884050E+03 -0.1678455489E+04 0.1899910990E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5600000000E+02, Etot,Ep,Ek (eV) = -0.3576777563E+06 -0.3576784330E+06 0.6766817201E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5600000000E+02 0.72709E+02 0.30000E+03 0.32559E+03 0.10000E+03 0.18233E+05 - TOTAL MOMENTUM - 0.83591E+00 -0.77884E+00 0.35387E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5893316199E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725197E+03 -0.188363E+01 0.299897E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188361E+01 0.725488E+03 -0.336573E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.299901E+00 -0.336558E+00 0.726383E+03 - Pressure Internal(Hartree/bohr^3) - -0.4620155780E-02 0.1200035859E-04 -0.1910622918E-05 - 0.1200035859E-04 -0.4622006454E-02 0.2144224765E-05 - -0.1910622918E-05 0.2144224765E-05 -0.4627708761E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998199285762906 0.998629554625274 0.999706686757222 1 1 1 - 29 0.156434212393578 0.172932133801313 0.986380542948637 1 1 1 - 29 0.158722797393913 0.987974671273913 0.243427551240788 1 1 1 - 29 0.007678599767179 0.166937673415513 0.261515349268199 1 1 1 - 29 0.981031788864405 0.999028793337170 0.481867950520454 1 1 1 - 29 0.163931658498877 0.156174707196915 0.500897950029886 1 1 1 - 29 0.174522999333516 0.992173932263904 0.737665719010597 1 1 1 - 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29 0.639932065230110 0.109671027706159 0.212342241815871 - 29 -0.685944532908836 -0.362025029411231 0.004757742050686 - 29 -0.665952391753301 0.547297591378918 -0.616423261960525 - 29 -0.227732689809475 0.371326250305668 0.590596117641879 - 29 0.371724967434765 -0.229830807411490 -0.612613322214141 - 29 -0.022713996726546 0.373094275838178 0.259430818743747 - 29 -0.187877610018104 0.654289749681718 -0.676959331332963 - 29 0.619249234858911 -0.088977830685109 -0.748449060877812 - 29 0.161601424279501 0.220481867374510 0.777611523377080 - 29 -0.224333823793840 0.635263778749445 -0.348888109012927 - 29 -0.219805816647989 0.511174860344747 0.521401030028214 - 29 0.502807271969981 -0.354004067802743 -0.345266263251418 - 29 0.617872249265437 -0.522408186610488 -0.261444354298248 - 29 -0.379358960853601 0.228237821904840 0.569453182615088 - 29 -0.009426517621418 0.608326902702364 0.563845955674201 - Velocity (bohr/fs) - 29 0.000686223145822 -0.000102048051095 -0.002182180888012 - 29 -0.001870706275868 -0.001858582861935 -0.001251797619294 - 29 -0.000035213547874 -0.002161660075619 -0.001300235071390 - 29 -0.000244432573455 0.001639509171122 0.000323956401046 - 29 -0.004312255166617 -0.000685836220542 -0.001250519150675 - 29 0.001021397393668 -0.002375854348901 0.001878774561918 - 29 0.000926878014736 -0.001189073935574 0.000344297070679 - 29 -0.001170990038793 -0.002650136095043 -0.000922049631733 - 29 -0.000883084014469 -0.002815588639005 0.003058010517727 - 29 -0.001789032788718 -0.002470042763037 0.001750970953915 - 29 -0.001842984463247 0.000528977507402 0.004429213741305 - 29 0.000643199909680 0.001243362421201 0.002346628822534 - 29 -0.000598819051936 -0.000701653798324 -0.001215962281426 - 29 0.000599320205984 0.001345727369053 0.004114417236264 - 29 0.003348728978962 -0.001723129039702 -0.000571716177681 - 29 -0.000124527071083 -0.000447291920332 0.002891810937298 - 29 -0.001413269361000 0.001349195087966 0.000838353639692 - 29 0.000514673868064 0.000466649992395 0.000041269614296 - 29 0.001301472087055 0.000750235945893 0.003143716644839 - 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29 -0.001935023537453 0.003136114955774 0.000236386546220 - 29 -0.000085622118510 0.000614849714208 -0.000690609275826 - 29 0.003135806168810 0.001594317951278 -0.001795124413704 - 29 0.002106352847080 0.002554035450036 -0.001292404879505 - 29 0.001656117405485 0.000280952128665 0.003467102844003 - 29 -0.001400004759103 -0.001362338917650 0.002601773312016 - 29 0.000323856404493 0.000534774732086 -0.000138346998787 - 29 0.001143661041041 0.002460337012356 -0.000271112412474 - 29 -0.000575461362585 -0.001022506710436 -0.003262321022884 - 29 -0.001114785712362 -0.000146847953226 0.000625329608568 - 29 0.001873359756627 0.001475111893489 0.001253553590075 - 29 -0.000119963382036 -0.000181913317133 0.000623070568824 - 29 -0.001660656014270 0.002590444014322 0.000743452720607 - 29 -0.000892244804757 -0.000586825437003 -0.001280298836305 - 29 0.001630051150948 -0.000931444602180 0.001684528701745 - 29 -0.000915741549866 0.000113121003453 -0.000043479363543 - 29 -0.002660141730973 -0.000782630902902 -0.000084618480377 - 29 0.001245206816505 0.000672445389534 0.001003130592938 - 29 -0.001267979655528 -0.003584206525497 -0.001769148857732 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459085E+06 - 29 0.1661576368E+03 -0.1678743875E+04 0.1899764754E+02 - 29 0.1662318288E+03 -0.1678727054E+04 0.1899920145E+02 - 29 0.1661779191E+03 -0.1678599952E+04 0.1899960362E+02 - 29 0.1661977319E+03 -0.1678357754E+04 0.1900208168E+02 - 29 0.1662207213E+03 -0.1678455251E+04 0.1900049677E+02 - 29 0.1662480939E+03 -0.1678180346E+04 0.1900360863E+02 - 29 0.1661674075E+03 -0.1678651457E+04 0.1900224368E+02 - 29 0.1661781940E+03 -0.1678976674E+04 0.1899359635E+02 - 29 0.1662568519E+03 -0.1678578621E+04 0.1899947241E+02 - 29 0.1661827383E+03 -0.1679090446E+04 0.1899456273E+02 - 29 0.1662080583E+03 -0.1678287147E+04 0.1900206229E+02 - 29 0.1662519588E+03 -0.1678515755E+04 0.1900116247E+02 - 29 0.1661743937E+03 -0.1678372389E+04 0.1900047593E+02 - 29 0.1662527627E+03 -0.1678231209E+04 0.1900282758E+02 - 29 0.1662426873E+03 -0.1678739327E+04 0.1899743191E+02 - 29 0.1662377532E+03 -0.1678344581E+04 0.1900228639E+02 - 29 0.1662446778E+03 -0.1678478113E+04 0.1900083348E+02 - 29 0.1661345910E+03 -0.1678656708E+04 0.1900214658E+02 - 29 0.1661856135E+03 -0.1678719541E+04 0.1899708944E+02 - 29 0.1662194144E+03 -0.1678543940E+04 0.1899714935E+02 - 29 0.1662019796E+03 -0.1678455322E+04 0.1899927551E+02 - 29 0.1662316013E+03 -0.1678824434E+04 0.1899652127E+02 - 29 0.1661965139E+03 -0.1678806205E+04 0.1899898007E+02 - 29 0.1661977239E+03 -0.1678504625E+04 0.1900034761E+02 - 29 0.1661724795E+03 -0.1679095385E+04 0.1899302275E+02 - 29 0.1662653218E+03 -0.1678116846E+04 0.1900421694E+02 - 29 0.1662380455E+03 -0.1678213094E+04 0.1900012740E+02 - 29 0.1662601771E+03 -0.1678607021E+04 0.1899857126E+02 - 29 0.1662644262E+03 -0.1678017278E+04 0.1900616193E+02 - 29 0.1661603638E+03 -0.1678656698E+04 0.1899628524E+02 - 29 0.1662685202E+03 -0.1678256190E+04 0.1900157645E+02 - 29 0.1661533812E+03 -0.1678521690E+04 0.1900072284E+02 - 29 0.1661586880E+03 -0.1678544800E+04 0.1900098543E+02 - 29 0.1662884019E+03 -0.1678174788E+04 0.1900640225E+02 - 29 0.1662321023E+03 -0.1678480597E+04 0.1899753051E+02 - 29 0.1661787189E+03 -0.1678588167E+04 0.1899731202E+02 - 29 0.1662791212E+03 -0.1678547464E+04 0.1899803057E+02 - 29 0.1662840993E+03 -0.1678417373E+04 0.1900176274E+02 - 29 0.1661921712E+03 -0.1678463367E+04 0.1899723575E+02 - 29 0.1661924115E+03 -0.1678475865E+04 0.1900027363E+02 - 29 0.1661922539E+03 -0.1678514362E+04 0.1900271669E+02 - 29 0.1661961908E+03 -0.1678487195E+04 0.1899867841E+02 - 29 0.1661896562E+03 -0.1678485548E+04 0.1899818027E+02 - 29 0.1662497542E+03 -0.1678299590E+04 0.1900196460E+02 - 29 0.1661932391E+03 -0.1678676536E+04 0.1899805671E+02 - 29 0.1662206714E+03 -0.1678430742E+04 0.1900065013E+02 - 29 0.1661958047E+03 -0.1678404395E+04 0.1900109399E+02 - 29 0.1661526273E+03 -0.1678882174E+04 0.1899567589E+02 - 29 0.1662513709E+03 -0.1678014133E+04 0.1900291725E+02 - 29 0.1662338315E+03 -0.1678436382E+04 0.1899938602E+02 - 29 0.1663041028E+03 -0.1678332845E+04 0.1899959151E+02 - 29 0.1662911974E+03 -0.1678071702E+04 0.1900359076E+02 - 29 0.1662597548E+03 -0.1678275680E+04 0.1899991727E+02 - 29 0.1661788475E+03 -0.1678442622E+04 0.1900023773E+02 - 29 0.1661799412E+03 -0.1678422457E+04 0.1900016152E+02 - 29 0.1662508568E+03 -0.1678120580E+04 0.1900309171E+02 - 29 0.1662418976E+03 -0.1678205952E+04 0.1900113486E+02 - 29 0.1661562590E+03 -0.1678506063E+04 0.1899921558E+02 - 29 0.1661972910E+03 -0.1678715228E+04 0.1899824455E+02 - 29 0.1661758872E+03 -0.1678412622E+04 0.1900205440E+02 - 29 0.1662057034E+03 -0.1678430856E+04 0.1899947985E+02 - 29 0.1661843034E+03 -0.1678632419E+04 0.1899692782E+02 - 29 0.1662207633E+03 -0.1678228499E+04 0.1900473515E+02 - 29 0.1662161554E+03 -0.1678650560E+04 0.1899740630E+02 - 29 0.1662391988E+03 -0.1678372738E+04 0.1900055059E+02 - 29 0.1662249412E+03 -0.1678453154E+04 0.1899827187E+02 - 29 0.1662337501E+03 -0.1678008801E+04 0.1900514520E+02 - 29 0.1662066080E+03 -0.1678342737E+04 0.1899947536E+02 - 29 0.1661793925E+03 -0.1678579369E+04 0.1899859903E+02 - 29 0.1662379635E+03 -0.1678086117E+04 0.1900416529E+02 - 29 0.1662401824E+03 -0.1678582083E+04 0.1899823967E+02 - 29 0.1661877539E+03 -0.1678454049E+04 0.1899907505E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5700000000E+02, Etot,Ep,Ek (eV) = -0.3576778292E+06 -0.3576784040E+06 0.5748726018E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5700000000E+02 0.61770E+02 0.30000E+03 0.32096E+03 0.10000E+03 0.18295E+05 - TOTAL MOMENTUM - 0.78867E+00 -0.73434E+00 0.33362E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.4913633171E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725148E+03 -0.188227E+01 0.302426E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.188230E+01 0.725447E+03 -0.335391E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.302413E+00 -0.335380E+00 0.726342E+03 - Pressure Internal(Hartree/bohr^3) - -0.4619840197E-02 0.1199184142E-04 -0.1926685285E-05 - 0.1199184142E-04 -0.4621746478E-02 0.2136707803E-05 - -0.1926685285E-05 0.2136707803E-05 -0.4627446244E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998233341288249 0.998624427614249 0.999550010057705 1 1 1 - 29 0.156350501878152 0.172837874109973 0.986295336773520 1 1 1 - 29 0.158723103676278 0.987876828327971 0.243339238197429 1 1 1 - 29 0.007662610592479 0.167014099017892 0.261534916445954 1 1 1 - 29 0.980831631472629 0.998998245674355 0.481782031762974 1 1 1 - 29 0.163981279680081 0.156063244390020 0.501034403626996 1 1 1 - 29 0.174566314079961 0.992120552317062 0.737697510496252 1 1 1 - 29 0.003098540705975 0.161845627727647 0.733529347421252 1 1 1 - 29 0.996189665771601 0.317314333124182 0.015600457697526 1 1 1 - 29 0.151506249667212 0.485437952585655 0.020379738925138 1 1 1 - 29 0.169790886868850 0.335243022524182 0.282189440435778 1 1 1 - 29 0.005726009820784 0.510272521467491 0.262517001412379 1 1 1 - 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29 0.1661781904E+03 -0.1678601785E+04 0.1899957831E+02 - 29 0.1661977773E+03 -0.1678358281E+04 0.1900209824E+02 - 29 0.1662206822E+03 -0.1678452903E+04 0.1900048555E+02 - 29 0.1662476755E+03 -0.1678180005E+04 0.1900360556E+02 - 29 0.1661679460E+03 -0.1678647292E+04 0.1900226097E+02 - 29 0.1661784438E+03 -0.1678976339E+04 0.1899353845E+02 - 29 0.1662583097E+03 -0.1678586308E+04 0.1899951732E+02 - 29 0.1661833462E+03 -0.1679091111E+04 0.1899457390E+02 - 29 0.1662076435E+03 -0.1678291570E+04 0.1900206980E+02 - 29 0.1662530536E+03 -0.1678515503E+04 0.1900118410E+02 - 29 0.1661742342E+03 -0.1678369770E+04 0.1900042968E+02 - 29 0.1662537238E+03 -0.1678232338E+04 0.1900286044E+02 - 29 0.1662434732E+03 -0.1678743257E+04 0.1899739430E+02 - 29 0.1662368981E+03 -0.1678346741E+04 0.1900227444E+02 - 29 0.1662447772E+03 -0.1678475218E+04 0.1900079657E+02 - 29 0.1661349302E+03 -0.1678653509E+04 0.1900213899E+02 - 29 0.1661864699E+03 -0.1678719451E+04 0.1899709140E+02 - 29 0.1662190184E+03 -0.1678554564E+04 0.1899713183E+02 - 29 0.1662019533E+03 -0.1678454509E+04 0.1899925487E+02 - 29 0.1662319318E+03 -0.1678825343E+04 0.1899648650E+02 - 29 0.1661979586E+03 -0.1678809537E+04 0.1899906543E+02 - 29 0.1661987220E+03 -0.1678507935E+04 0.1900034758E+02 - 29 0.1661728681E+03 -0.1679088569E+04 0.1899295439E+02 - 29 0.1662657590E+03 -0.1678116564E+04 0.1900426619E+02 - 29 0.1662370801E+03 -0.1678215609E+04 0.1900007162E+02 - 29 0.1662619449E+03 -0.1678607814E+04 0.1899861071E+02 - 29 0.1662665725E+03 -0.1678017819E+04 0.1900622301E+02 - 29 0.1661610045E+03 -0.1678656413E+04 0.1899629718E+02 - 29 0.1662687358E+03 -0.1678256634E+04 0.1900159440E+02 - 29 0.1661544436E+03 -0.1678525172E+04 0.1900081374E+02 - 29 0.1661586195E+03 -0.1678544564E+04 0.1900098352E+02 - 29 0.1662898486E+03 -0.1678174986E+04 0.1900647016E+02 - 29 0.1662327168E+03 -0.1678489787E+04 0.1899755399E+02 - 29 0.1661781807E+03 -0.1678591824E+04 0.1899725905E+02 - 29 0.1662789884E+03 -0.1678544476E+04 0.1899798742E+02 - 29 0.1662834097E+03 -0.1678423541E+04 0.1900174204E+02 - 29 0.1661924984E+03 -0.1678468848E+04 0.1899719753E+02 - 29 0.1661933670E+03 -0.1678479962E+04 0.1900029760E+02 - 29 0.1661925260E+03 -0.1678511752E+04 0.1900271769E+02 - 29 0.1661956567E+03 -0.1678493551E+04 0.1899865482E+02 - 29 0.1661898338E+03 -0.1678479663E+04 0.1899814458E+02 - 29 0.1662498012E+03 -0.1678303137E+04 0.1900197344E+02 - 29 0.1661932662E+03 -0.1678673315E+04 0.1899800250E+02 - 29 0.1662205813E+03 -0.1678431634E+04 0.1900062984E+02 - 29 0.1661963877E+03 -0.1678404365E+04 0.1900113120E+02 - 29 0.1661528119E+03 -0.1678887384E+04 0.1899566009E+02 - 29 0.1662502901E+03 -0.1678012822E+04 0.1900291104E+02 - 29 0.1662344802E+03 -0.1678438026E+04 0.1899938989E+02 - 29 0.1663057777E+03 -0.1678333489E+04 0.1899964742E+02 - 29 0.1662919272E+03 -0.1678071069E+04 0.1900360880E+02 - 29 0.1662609016E+03 -0.1678273754E+04 0.1899990589E+02 - 29 0.1661812167E+03 -0.1678436969E+04 0.1900028637E+02 - 29 0.1661801281E+03 -0.1678423389E+04 0.1900018781E+02 - 29 0.1662514567E+03 -0.1678116320E+04 0.1900309459E+02 - 29 0.1662412569E+03 -0.1678204243E+04 0.1900109172E+02 - 29 0.1661568420E+03 -0.1678505362E+04 0.1899922681E+02 - 29 0.1661985746E+03 -0.1678712077E+04 0.1899825454E+02 - 29 0.1661766052E+03 -0.1678411617E+04 0.1900209264E+02 - 29 0.1662057842E+03 -0.1678425339E+04 0.1899945207E+02 - 29 0.1661853330E+03 -0.1678635293E+04 0.1899691658E+02 - 29 0.1662214701E+03 -0.1678225768E+04 0.1900477702E+02 - 29 0.1662158933E+03 -0.1678653645E+04 0.1899738103E+02 - 29 0.1662399760E+03 -0.1678367708E+04 0.1900055099E+02 - 29 0.1662247140E+03 -0.1678458635E+04 0.1899824777E+02 - 29 0.1662343573E+03 -0.1678007214E+04 0.1900517835E+02 - 29 0.1662069721E+03 -0.1678344082E+04 0.1899949585E+02 - 29 0.1661801205E+03 -0.1678569874E+04 0.1899861832E+02 - 29 0.1662375203E+03 -0.1678086090E+04 0.1900418410E+02 - 29 0.1662404344E+03 -0.1678585517E+04 0.1899824939E+02 - 29 0.1661869685E+03 -0.1678450157E+04 0.1899903046E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5800000000E+02, Etot,Ep,Ek (eV) = -0.3576778808E+06 -0.3576783819E+06 0.5010729969E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5800000000E+02 0.53840E+02 0.30000E+03 0.31636E+03 0.10000E+03 0.18349E+05 - TOTAL MOMENTUM - 0.75147E+00 -0.69915E+00 0.31761E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.3901340502E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725090E+03 -0.187781E+01 0.300576E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.187778E+01 0.725399E+03 -0.338462E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.300599E+00 -0.338463E+00 0.726302E+03 - Pressure Internal(Hartree/bohr^3) - -0.4619470747E-02 0.1196321472E-04 -0.1915011904E-05 - 0.1196321472E-04 -0.4621443021E-02 0.2156311321E-05 - -0.1915011904E-05 0.2156311321E-05 -0.4627190765E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998268700658787 0.998618928269557 0.999398014027444 1 1 1 - 29 0.156280478988569 0.172736169705393 0.986221535766569 1 1 1 - 29 0.158727105536637 0.987792679957779 0.243263348905612 1 1 1 - 29 0.007638885986891 0.167084192463734 0.261546973551063 1 1 1 - 29 0.980649275753787 0.998973028265915 0.481705826085135 1 1 1 - 29 0.164030775087973 0.155959299636989 0.501169826924085 1 1 1 - 29 0.174606470970705 0.992075541356746 0.737741992135804 1 1 1 - 29 0.003034826210321 0.161725340291619 0.733482866381888 1 1 1 - 29 0.996146497884309 0.317206102123601 0.015796333578982 1 1 1 - 29 0.151441016333914 0.485335730091362 0.020479976475930 1 1 1 - 29 0.169704652514530 0.335266411546252 0.282466074717794 1 1 1 - 29 0.005752985095689 0.510321056348670 0.262673488720425 1 1 1 - 29 0.000434510596405 0.333419534505627 0.504630442021645 1 1 1 - 29 0.162591737443972 0.499594466836470 0.527415810297184 1 1 1 - 29 0.186331338923027 0.332537553727845 0.738955200318044 1 1 1 - 29 0.990727992345222 0.489409509520494 0.761779000841535 1 1 1 - 29 0.994629487356335 0.678814940404004 0.995117503592366 1 1 1 - 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29 0.831220120739199 0.842351376317360 0.016418943705264 1 1 1 - 29 0.828437134442869 0.673909035144277 0.240786689011562 1 1 1 - 29 0.664337873414567 0.838649319066676 0.266057564412767 1 1 1 - 29 0.673168512963258 0.660697911950767 0.494722832510155 1 1 1 - 29 0.835121064978257 0.821992220613850 0.496987707108582 1 1 1 - 29 0.832848797547747 0.673126147781373 0.764374843265219 1 1 1 - 29 0.664471452188690 0.832138724669196 0.755453445444979 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001731299341214 -0.001381071730443 -0.000601985972556 1 1 1 - 29 0.156280478988569 0.172736169705393 -0.013778464233431 1 1 1 - 29 0.158727105536637 -0.012207320042222 0.243263348905613 1 1 1 - 29 0.007638885986890 0.167084192463734 0.261546973551063 1 1 1 - 29 -0.019350724246215 -0.001026971734085 0.481705826085135 1 1 1 - 29 0.164030775087973 0.155959299636988 0.501169826924085 1 1 1 - 29 0.174606470970704 -0.007924458643254 0.737741992135804 1 1 1 - 29 0.003034826210321 0.161725340291619 0.733482866381889 1 1 1 - 29 -0.003853502115691 0.317206102123601 0.015796333578983 1 1 1 - 29 0.151441016333914 0.485335730091361 0.020479976475930 1 1 1 - 29 0.169704652514530 0.335266411546253 0.282466074717794 1 1 1 - 29 0.005752985095689 0.510321056348670 0.262673488720424 1 1 1 - 29 0.000434510596405 0.333419534505627 0.504630442021644 1 1 1 - 29 0.162591737443972 0.499594466836470 0.527415810297185 1 1 1 - 29 0.186331338923028 0.332537553727847 0.738955200318044 1 1 1 - 29 -0.009272007654778 0.489409509520493 0.761779000841535 1 1 1 - 29 -0.005370512643665 0.678814940404003 -0.004882496407633 1 1 1 - 29 0.162651444270164 0.827897749467382 -0.004246792321650 1 1 1 - 29 0.174395137225153 0.667755148251493 0.274958287730726 1 1 1 - 29 -0.002756548975258 0.825389548596258 0.264763738186645 1 1 1 - 29 -0.002072838290394 0.659910002317363 0.519687382453012 1 1 1 - 29 0.180848849296699 0.830199823031057 0.504286205555009 1 1 1 - 29 0.155362813712488 0.654391055204379 0.769073485349907 1 1 1 - 29 -0.000870225158977 0.848932046456248 0.728241111305053 1 1 1 - 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29 0.679327958544515 0.332394139888140 -0.003949245998560 1 1 1 - 29 0.847306881043891 0.499480913297636 0.019952800093797 1 1 1 - 29 0.819135909877434 0.323344147177086 0.253697708405331 1 1 1 - 29 0.659775236244811 0.507250028918602 0.238109916704949 1 1 1 - 29 0.662364804862777 0.346142344837448 0.513602813771510 1 1 1 - 29 0.836843397406751 0.495666681436262 0.478863766925080 1 1 1 - 29 0.835056588349269 0.340638116832332 0.756908333420619 1 1 1 - 29 0.668202642251670 0.511292281905951 0.740319779220261 1 1 1 - 29 0.674963797756651 0.665059249245875 -0.010633401343506 1 1 1 - 29 0.831220120739199 0.842351376317359 0.016418943705264 1 1 1 - 29 0.828437134442869 0.673909035144277 0.240786689011562 1 1 1 - 29 0.664337873414566 0.838649319066676 0.266057564412767 1 1 1 - 29 0.673168512963258 0.660697911950768 0.494722832510155 1 1 1 - 29 0.835121064978256 0.821992220613850 0.496987707108582 1 1 1 - 29 0.832848797547747 0.673126147781373 0.764374843265219 1 1 1 - 29 0.664471452188689 0.832138724669196 0.755453445444979 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.223545229012467 0.050771841687231 0.163958990445474 - 29 -0.688459888291432 0.904550669279819 -0.339427475254975 - 29 -0.263272983191451 -0.634153514195510 -0.391129078367580 - 29 0.625061002497470 0.184098480012135 0.311167432882926 - 29 -0.541631962511285 -0.279616169818613 -0.246341967398131 - 29 -0.172867134489389 -0.124185921720558 -0.291806762362692 - 29 0.058487041111162 -0.412324674190562 -0.701941570920523 - 29 0.554488006389562 0.069530967317044 -0.505817498944783 - 29 0.179336655485504 -0.895051035581363 0.328353822669668 - 29 -0.735751952299189 -0.414528830709948 0.569661087629181 - 29 0.160008399579730 0.017632598154709 0.697013562657240 - 29 0.084229331242289 0.350845605748840 0.040135014939632 - 29 0.181097151922919 0.062033487351223 0.000409183469741 - 29 -0.503750672992682 -0.113768106042065 0.613042327132008 - 29 0.941495814915689 0.537359041853692 -0.466548741739136 - 29 -0.565791344584090 -0.475098141917419 0.055993136024068 - 29 -0.140954605552406 0.484309741889719 -0.427708072426103 - 29 -0.326571948620889 -0.373625539797485 -0.104288728620349 - 29 0.295188465453064 0.037027292347824 0.485173209982207 - 29 -0.461063653101488 -0.071759604839688 0.400993280487643 - 29 -0.088582850929599 -0.389798515188756 0.222643568529434 - 29 0.460881909699432 -0.018601805026830 -0.525343436584607 - 29 -0.808810273118112 -0.456229046352871 0.060154988760120 - 29 -0.224254198080795 0.870976740578246 -0.808453964720955 - 29 0.409498834804560 0.607374670587140 0.535534760306724 - 29 0.326516726157057 -0.349035026416073 -0.801470670295418 - 29 0.419690296861321 -0.304437367435984 -0.610822745111715 - 29 -0.472644106495772 -0.127646380032701 0.722539701201030 - 29 0.298453959747426 0.721843023305861 -0.192422592577737 - 29 0.346814343158022 0.161244192215183 -0.493532834655257 - 29 0.414870739416369 -0.726957598826417 -0.768239568291185 - 29 0.382791750694682 -0.518510562444572 0.028043779102440 - 29 -0.101543932256853 -0.497172296709741 0.360256846088993 - 29 0.141741918719966 -0.786830524630943 0.407148426659315 - 29 0.305168950368064 0.034233963403710 -0.992621723423576 - 29 0.043516648449218 0.357714759948532 0.229769532032501 - 29 0.305898892855046 0.497352507736692 -0.309362118701726 - 29 -0.622371353164399 -0.722301913790695 0.018463214856432 - 29 0.216383425787125 0.114427875268950 0.623860351464526 - 29 0.312391472307890 -0.419872639259753 0.429555284923302 - 29 0.498085967568240 0.549859774853389 0.593735004884227 - 29 0.134632027202915 -0.098922648843190 0.305349468493477 - 29 -0.130365352108678 -0.031807169671744 0.321066704475777 - 29 -0.271634200502675 0.374181612368279 0.604752385858848 - 29 0.473640725934197 -0.510944474603665 0.184464551498002 - 29 -0.147102828540615 0.543441281301799 -0.080185196453075 - 29 -0.502317617257583 -0.192865703397913 0.349711633381780 - 29 0.676539616407472 -0.132935397930546 0.156313370704465 - 29 -0.314632001705319 0.219243005418189 -0.502418407756908 - 29 0.129464219657968 -0.487173843365678 0.522340097204098 - 29 -0.749778010990207 0.171439899491892 -0.729005679079354 - 29 -0.967488241009145 -0.209733179673138 0.237258688570202 - 29 0.555657563721976 0.370974505482538 -0.329259048810366 - 29 -0.451900558608668 0.115734616096515 0.142545425761081 - 29 -0.638628010520774 -0.601674072764151 -0.276777627551708 - 29 0.434828448256543 0.818492112050217 0.512693159328733 - 29 0.468294132699369 -0.521040083314731 -0.201962349844706 - 29 0.638702483130212 0.119191374852822 0.223787800436653 - 29 -0.686692046463705 -0.359835783235953 0.038680023458619 - 29 -0.658000719197577 0.553355901108334 -0.616474059091450 - 29 -0.200050476497603 0.373467611358962 0.574440529637540 - 29 0.363823967365356 -0.243688773109284 -0.634947672945167 - 29 -0.051453609149853 0.353999488393079 0.261444605035751 - 29 -0.179146133439201 0.662848235022947 -0.667812004020301 - 29 0.608414254294002 -0.091763275945007 -0.747943612417273 - 29 0.147512443116224 0.236798486498225 0.775957346342416 - 29 -0.230370155001671 0.620269603708441 -0.362378623332541 - 29 -0.191914251110546 0.495024176199042 0.531151908088491 - 29 0.489547036470457 -0.339850361047632 -0.353981878315035 - 29 0.590035246381315 -0.515462975167485 -0.264858808111133 - 29 -0.370532950734320 0.227360550677031 0.565805943188398 - 29 -0.021431894138911 0.578389342567690 0.545452366226893 - Velocity (bohr/fs) - 29 0.000739807929707 -0.000117301275695 -0.002053351542400 - 29 -0.001306669082872 -0.002164540113268 -0.000938320795661 - 29 0.000117050896418 -0.001597309753902 -0.000958977081235 - 29 -0.000562900312256 0.001378705314891 0.000117490456818 - 29 -0.003578075106618 -0.000466135941993 -0.000983477034417 - 29 0.001015959831385 -0.002065383298587 0.001849871351520 - 29 0.000796446123972 -0.000844162973037 0.000692483003282 - 29 -0.001354307875120 -0.002419971475381 -0.000550076673612 - 29 -0.000890079284974 -0.002043328858691 0.002570571997396 - 29 -0.001204077301607 -0.001990219037789 0.001259227316667 - 29 -0.001750308615436 0.000466183884718 0.003597737845204 - 29 0.000528717599416 0.000923381351727 0.002084768963570 - 29 -0.000636552567995 -0.000666434106546 -0.001099429311853 - 29 0.000813940682599 0.001275561465173 0.003362137384315 - 29 0.002495878082291 -0.001840232278161 -0.000258348874716 - 29 0.000199850163765 -0.000138595908296 0.002568070244555 - 29 -0.001194354746193 0.000945481502615 0.000986601804356 - 29 0.000641931164850 0.000625621509340 0.000094937960674 - 29 0.001007304161163 0.000655218416232 0.002557053521001 - 29 0.001445214794471 -0.002118969262083 0.001241555619298 - 29 0.000477044383083 -0.000738074021283 0.002816252396165 - 29 0.001448033677616 -0.001551898104783 0.002848722440823 - 29 0.000362445862066 -0.002370451819406 0.002371457992320 - 29 0.000869246154936 0.002217478196809 -0.001263371788367 - 29 -0.001077233309629 0.000294343984892 0.001511298930055 - 29 -0.000465723770854 0.000060799543676 -0.001866254041622 - 29 -0.000566253072843 0.002925103493785 0.000706048949592 - 29 0.000398465151350 -0.001611053922235 0.001808063752879 - 29 0.002215896358604 0.001608391178488 -0.001039955714025 - 29 0.000635619385700 0.001319562513539 0.000742261495010 - 29 0.001829082237267 0.001220737604876 -0.002519131100237 - 29 0.001821786107431 0.000056139390393 -0.002089722621154 - 29 0.000146398011241 -0.001861331843290 0.001186601692899 - 29 -0.000243173617614 0.000629249928718 0.001298352822840 - 29 -0.000000044812589 -0.001351261767580 -0.001190269389688 - 29 -0.000308362648902 -0.000193827634127 -0.000042152768267 - 29 0.002539849215655 -0.001699034192170 0.001710615059242 - 29 0.000828932681026 0.001115815204074 -0.000288378641704 - 29 -0.000962426663913 -0.000431658156054 0.003624153969680 - 29 -0.001878770776298 -0.000360607074509 0.006786593530007 - 29 -0.001279814185309 0.000375308824794 0.002872193339475 - 29 0.000902571338240 -0.000996276382898 0.000656324757127 - 29 0.000937206260932 -0.000304312135308 0.003288429007093 - 29 -0.000081499366173 0.001260647343304 -0.000510805888256 - 29 -0.000695497883717 -0.001285392120921 0.005035227976693 - 29 0.001786516455232 -0.001807988427093 0.001465401681066 - 29 0.001444105019880 0.000059347285076 0.002469678336774 - 29 0.001545901578622 0.000123648197060 0.002801997209583 - 29 0.000727948855779 -0.000142572627812 -0.001053699521919 - 29 0.001335235743588 -0.001540460769953 -0.002151359152206 - 29 -0.002126565236922 0.001229670870453 0.000003238447492 - 29 -0.000286957939988 -0.000373990377594 -0.001927667771504 - 29 0.001079939274565 0.000691176808238 -0.000745594977320 - 29 -0.001493599729342 0.002757550891364 0.000135234011887 - 29 0.000274723302658 0.000884053079815 -0.000468881354251 - 29 0.002586103567499 0.000985471262189 -0.001898131238272 - 29 0.001636247446951 0.002580938678232 -0.001053188021478 - 29 0.001137657147044 0.000189453901958 0.002992817781120 - 29 -0.000882164403944 -0.001025932237421 0.002323348292490 - 29 0.000651775744799 0.000179732228382 0.000212051564095 - 29 0.001143002750599 0.002005146054599 -0.000561087033076 - 29 -0.000716917707669 -0.000788555115575 -0.002587462274700 - 29 -0.000980105964067 -0.000329878553194 0.000419172940543 - 29 0.001781432109859 0.000964463306688 0.001491754406033 - 29 -0.000442401792270 -0.000113948641555 0.000967390323831 - 29 -0.001574847783145 0.002200459363147 0.000243580042270 - 29 -0.000676764644327 -0.000869019709817 -0.000955122247024 - 29 0.001575097754717 -0.001110428966809 0.001224955809984 - 29 -0.001092446582981 0.000290699385791 0.000151744892715 - 29 -0.002716838221182 -0.000419452669496 0.000067706271367 - 29 0.001322243305747 0.000479386048858 0.000590599983654 - 29 -0.001129391096979 -0.003540459947287 -0.001890303497535 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 - 29 0.1661589559E+03 -0.1678735246E+04 0.1899756470E+02 - 29 0.1662319101E+03 -0.1678732292E+04 0.1899914649E+02 - 29 0.1661785608E+03 -0.1678611658E+04 0.1899960459E+02 - 29 0.1661977335E+03 -0.1678357554E+04 0.1900210519E+02 - 29 0.1662207457E+03 -0.1678461690E+04 0.1900054193E+02 - 29 0.1662472227E+03 -0.1678184898E+04 0.1900362261E+02 - 29 0.1661684755E+03 -0.1678647056E+04 0.1900229864E+02 - 29 0.1661788658E+03 -0.1678987033E+04 0.1899354687E+02 - 29 0.1662592100E+03 -0.1678580200E+04 0.1899947149E+02 - 29 0.1661838766E+03 -0.1679091294E+04 0.1899459605E+02 - 29 0.1662072286E+03 -0.1678297213E+04 0.1900208257E+02 - 29 0.1662540584E+03 -0.1678519812E+04 0.1900122140E+02 - 29 0.1661740932E+03 -0.1678369873E+04 0.1900040144E+02 - 29 0.1662543984E+03 -0.1678228159E+04 0.1900285230E+02 - 29 0.1662440501E+03 -0.1678744350E+04 0.1899734420E+02 - 29 0.1662360992E+03 -0.1678353502E+04 0.1900228124E+02 - 29 0.1662448560E+03 -0.1678475122E+04 0.1900077477E+02 - 29 0.1661352443E+03 -0.1678652106E+04 0.1900213698E+02 - 29 0.1661872550E+03 -0.1678719413E+04 0.1899708867E+02 - 29 0.1662183957E+03 -0.1678561374E+04 0.1899708700E+02 - 29 0.1662018376E+03 -0.1678453030E+04 0.1899923790E+02 - 29 0.1662322271E+03 -0.1678832699E+04 0.1899648474E+02 - 29 0.1661990354E+03 -0.1678802826E+04 0.1899908146E+02 - 29 0.1661996258E+03 -0.1678513370E+04 0.1900035008E+02 - 29 0.1661733177E+03 -0.1679088740E+04 0.1899294092E+02 - 29 0.1662660037E+03 -0.1678115625E+04 0.1900429358E+02 - 29 0.1662360138E+03 -0.1678217862E+04 0.1900002974E+02 - 29 0.1662633232E+03 -0.1678603421E+04 0.1899860516E+02 - 29 0.1662684190E+03 -0.1678016726E+04 0.1900625609E+02 - 29 0.1661615680E+03 -0.1678654563E+04 0.1899629102E+02 - 29 0.1662689281E+03 -0.1678263978E+04 0.1900165127E+02 - 29 0.1661552977E+03 -0.1678518384E+04 0.1900083017E+02 - 29 0.1661585820E+03 -0.1678541731E+04 0.1900097191E+02 - 29 0.1662908328E+03 -0.1678171732E+04 0.1900650888E+02 - 29 0.1662330291E+03 -0.1678493980E+04 0.1899753326E+02 - 29 0.1661776445E+03 -0.1678595165E+04 0.1899720715E+02 - 29 0.1662786803E+03 -0.1678543150E+04 0.1899796324E+02 - 29 0.1662825504E+03 -0.1678431201E+04 0.1900171984E+02 - 29 0.1661928127E+03 -0.1678475881E+04 0.1899717382E+02 - 29 0.1661944018E+03 -0.1678490157E+04 0.1900035493E+02 - 29 0.1661925405E+03 -0.1678502446E+04 0.1900268812E+02 - 29 0.1661950975E+03 -0.1678498854E+04 0.1899863277E+02 - 29 0.1661902410E+03 -0.1678486006E+04 0.1899818734E+02 - 29 0.1662495778E+03 -0.1678302033E+04 0.1900194781E+02 - 29 0.1661932946E+03 -0.1678673012E+04 0.1899797172E+02 - 29 0.1662204321E+03 -0.1678434414E+04 0.1900062193E+02 - 29 0.1661968780E+03 -0.1678403087E+04 0.1900115924E+02 - 29 0.1661530605E+03 -0.1678898496E+04 0.1899566947E+02 - 29 0.1662492172E+03 -0.1678014029E+04 0.1900293047E+02 - 29 0.1662348517E+03 -0.1678433520E+04 0.1899935614E+02 - 29 0.1663071178E+03 -0.1678332638E+04 0.1899969032E+02 - 29 0.1662922923E+03 -0.1678066016E+04 0.1900360154E+02 - 29 0.1662618474E+03 -0.1678271799E+04 0.1899989171E+02 - 29 0.1661833984E+03 -0.1678427069E+04 0.1900029164E+02 - 29 0.1661802517E+03 -0.1678424972E+04 0.1900021492E+02 - 29 0.1662518857E+03 -0.1678113968E+04 0.1900309334E+02 - 29 0.1662406468E+03 -0.1678209683E+04 0.1900110122E+02 - 29 0.1661574728E+03 -0.1678506160E+04 0.1899924122E+02 - 29 0.1661998242E+03 -0.1678707101E+04 0.1899825906E+02 - 29 0.1661771004E+03 -0.1678406642E+04 0.1900209094E+02 - 29 0.1662059605E+03 -0.1678425859E+04 0.1899946107E+02 - 29 0.1661862889E+03 -0.1678637260E+04 0.1899689726E+02 - 29 0.1662220110E+03 -0.1678222888E+04 0.1900480227E+02 - 29 0.1662154913E+03 -0.1678655053E+04 0.1899733940E+02 - 29 0.1662405970E+03 -0.1678364752E+04 0.1900055751E+02 - 29 0.1662243052E+03 -0.1678460288E+04 0.1899820393E+02 - 29 0.1662347462E+03 -0.1678001793E+04 0.1900518355E+02 - 29 0.1662071838E+03 -0.1678342713E+04 0.1899949430E+02 - 29 0.1661808428E+03 -0.1678562446E+04 0.1899865108E+02 - 29 0.1662369559E+03 -0.1678086371E+04 0.1900419752E+02 - 29 0.1662405074E+03 -0.1678589401E+04 0.1899826333E+02 - 29 0.1661861764E+03 -0.1678451724E+04 0.1899902124E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.5900000000E+02, Etot,Ep,Ek (eV) = -0.3576779180E+06 -0.3576783676E+06 0.4496774033E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.5900000000E+02 0.48318E+02 0.30000E+03 0.31181E+03 0.10000E+03 0.18397E+05 - TOTAL MOMENTUM - 0.72331E+00 -0.67246E+00 0.30545E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.2866337794E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725059E+03 -0.186996E+01 0.295858E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.186997E+01 0.725378E+03 -0.336982E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.295874E+00 -0.337007E+00 0.726289E+03 - Pressure Internal(Hartree/bohr^3) - -0.4619271083E-02 0.1191334676E-04 -0.1884933102E-05 - 0.1191334676E-04 -0.4621308516E-02 0.2146956159E-05 - -0.1884933102E-05 0.2146956159E-05 -0.4627109294E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998305596071534 0.998612971156547 0.999249193187379 1 1 1 - 29 0.156222883495573 0.172626470081284 0.986157872379683 1 1 1 - 29 0.158734535680200 0.987720823957819 0.243198747649009 1 1 1 - 29 0.007607633836432 0.167148752959464 0.261552128847622 1 1 1 - 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29 -0.001833117390929 0.001134433108851 0.000207674435700 - 29 -0.000003838583955 -0.000299897268489 -0.001920638732108 - 29 0.000881957043788 0.000560475712156 -0.000624332128780 - 29 -0.001308352101779 0.002617947981372 0.000089611090495 - 29 0.000443040728137 0.001018384730818 -0.000373098001057 - 29 0.002362795584607 0.000717414962048 -0.001968121698924 - 29 0.001441511516957 0.002627426399414 -0.000955322352205 - 29 0.000914621171443 0.000147849042850 0.002814377951028 - 29 -0.000655109747256 -0.000885550333001 0.002221391312387 - 29 0.000811184763200 0.000016809577921 0.000377297507464 - 29 0.001153806643746 0.001823103566377 -0.000700230653840 - 29 -0.000791184349020 -0.000688727547244 -0.002308353584737 - 29 -0.000926303344717 -0.000415537039082 0.000329520762928 - 29 0.001763160740221 0.000740520634958 0.001621886865345 - 29 -0.000595761396596 -0.000083790039418 0.001140718470265 - 29 -0.001555333820178 0.002048625740805 0.000016171527793 - 29 -0.000585642064562 -0.001008994310200 -0.000815704042218 - 29 0.001567050007389 -0.001206104316415 0.001027973017718 - 29 -0.001187567399501 0.000374219957665 0.000246105341639 - 29 -0.002777011604497 -0.000258762480889 0.000139901058260 - 29 0.001375248806382 0.000397132966889 0.000409188531657 - 29 -0.001079316131670 -0.003565551380301 -0.001969943623431 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459054E+06 - 29 0.1661597732E+03 -0.1678738712E+04 0.1899759354E+02 - 29 0.1662317736E+03 -0.1678737463E+04 0.1899913215E+02 - 29 0.1661786726E+03 -0.1678611267E+04 0.1899957390E+02 - 29 0.1661977438E+03 -0.1678359247E+04 0.1900213216E+02 - 29 0.1662207763E+03 -0.1678466473E+04 0.1900056667E+02 - 29 0.1662464867E+03 -0.1678183173E+04 0.1900360086E+02 - 29 0.1661690676E+03 -0.1678644667E+04 0.1900233476E+02 - 29 0.1661789362E+03 -0.1678982654E+04 0.1899347313E+02 - 29 0.1662599921E+03 -0.1678580175E+04 0.1899946709E+02 - 29 0.1661843874E+03 -0.1679089736E+04 0.1899460871E+02 - 29 0.1662066945E+03 -0.1678299057E+04 0.1900206381E+02 - 29 0.1662547432E+03 -0.1678516137E+04 0.1900120760E+02 - 29 0.1661740365E+03 -0.1678373185E+04 0.1900040733E+02 - 29 0.1662550981E+03 -0.1678231652E+04 0.1900289315E+02 - 29 0.1662446146E+03 -0.1678751251E+04 0.1899733417E+02 - 29 0.1662350655E+03 -0.1678354434E+04 0.1900224617E+02 - 29 0.1662449079E+03 -0.1678477964E+04 0.1900078121E+02 - 29 0.1661355330E+03 -0.1678647845E+04 0.1900213514E+02 - 29 0.1661879194E+03 -0.1678717194E+04 0.1899707538E+02 - 29 0.1662175935E+03 -0.1678563400E+04 0.1899701962E+02 - 29 0.1662019687E+03 -0.1678461140E+04 0.1899928827E+02 - 29 0.1662323660E+03 -0.1678836073E+04 0.1899646568E+02 - 29 0.1661998874E+03 -0.1678789953E+04 0.1899907506E+02 - 29 0.1662002896E+03 -0.1678513043E+04 0.1900030430E+02 - 29 0.1661738149E+03 -0.1679091835E+04 0.1899296885E+02 - 29 0.1662662003E+03 -0.1678117550E+04 0.1900432616E+02 - 29 0.1662350546E+03 -0.1678228232E+04 0.1900004161E+02 - 29 0.1662646565E+03 -0.1678602785E+04 0.1899863366E+02 - 29 0.1662700598E+03 -0.1678014649E+04 0.1900629760E+02 - 29 0.1661620245E+03 -0.1678648158E+04 0.1899626930E+02 - 29 0.1662687670E+03 -0.1678263546E+04 0.1900164821E+02 - 29 0.1661560035E+03 -0.1678503774E+04 0.1900080440E+02 - 29 0.1661586665E+03 -0.1678543220E+04 0.1900099173E+02 - 29 0.1662916543E+03 -0.1678170274E+04 0.1900655507E+02 - 29 0.1662330750E+03 -0.1678492528E+04 0.1899746760E+02 - 29 0.1661771258E+03 -0.1678599945E+04 0.1899718125E+02 - 29 0.1662784298E+03 -0.1678549718E+04 0.1899799728E+02 - 29 0.1662814395E+03 -0.1678434026E+04 0.1900166910E+02 - 29 0.1661929997E+03 -0.1678478189E+04 0.1899712136E+02 - 29 0.1661949109E+03 -0.1678477107E+04 0.1900026227E+02 - 29 0.1661927977E+03 -0.1678504889E+04 0.1900273675E+02 - 29 0.1661944538E+03 -0.1678501946E+04 0.1899860159E+02 - 29 0.1661905384E+03 -0.1678487920E+04 0.1899820183E+02 - 29 0.1662493652E+03 -0.1678305996E+04 0.1900195147E+02 - 29 0.1661934874E+03 -0.1678680300E+04 0.1899798421E+02 - 29 0.1662202387E+03 -0.1678436745E+04 0.1900062108E+02 - 29 0.1661974235E+03 -0.1678404679E+04 0.1900120256E+02 - 29 0.1661529817E+03 -0.1678891409E+04 0.1899557265E+02 - 29 0.1662481679E+03 -0.1678022037E+04 0.1900299609E+02 - 29 0.1662350765E+03 -0.1678428544E+04 0.1899933512E+02 - 29 0.1663081773E+03 -0.1678331330E+04 0.1899972297E+02 - 29 0.1662926502E+03 -0.1678068280E+04 0.1900364360E+02 - 29 0.1662627555E+03 -0.1678275345E+04 0.1899991281E+02 - 29 0.1661855822E+03 -0.1678418320E+04 0.1900032335E+02 - 29 0.1661802533E+03 -0.1678421446E+04 0.1900020770E+02 - 29 0.1662521317E+03 -0.1678110193E+04 0.1900308100E+02 - 29 0.1662399328E+03 -0.1678215734E+04 0.1900111486E+02 - 29 0.1661580774E+03 -0.1678504007E+04 0.1899924538E+02 - 29 0.1662010254E+03 -0.1678701267E+04 0.1899826077E+02 - 29 0.1661776152E+03 -0.1678404378E+04 0.1900211534E+02 - 29 0.1662061236E+03 -0.1678426400E+04 0.1899946960E+02 - 29 0.1661870923E+03 -0.1678634663E+04 0.1899685727E+02 - 29 0.1662225551E+03 -0.1678222574E+04 0.1900484825E+02 - 29 0.1662150552E+03 -0.1678659402E+04 0.1899732062E+02 - 29 0.1662410689E+03 -0.1678362547E+04 0.1900057392E+02 - 29 0.1662238752E+03 -0.1678465019E+04 0.1899817134E+02 - 29 0.1662351513E+03 -0.1678002204E+04 0.1900522597E+02 - 29 0.1662072402E+03 -0.1678336341E+04 0.1899947135E+02 - 29 0.1661815510E+03 -0.1678555641E+04 0.1899870042E+02 - 29 0.1662363182E+03 -0.1678084743E+04 0.1900419983E+02 - 29 0.1662404462E+03 -0.1678590095E+04 0.1899825888E+02 - 29 0.1661853887E+03 -0.1678452915E+04 0.1899901945E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6000000000E+02, Etot,Ep,Ek (eV) = -0.3576779433E+06 -0.3576783601E+06 0.4167831234E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6000000000E+02 0.44783E+02 0.30000E+03 0.30736E+03 0.10000E+03 0.18442E+05 - TOTAL MOMENTUM - 0.70345E+00 -0.65362E+00 0.29681E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1816800174E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725000E+03 -0.185871E+01 0.293773E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.185872E+01 0.725330E+03 -0.335692E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.293756E+00 -0.335686E+00 0.726239E+03 - Pressure Internal(Hartree/bohr^3) - -0.4618900110E-02 0.1184167209E-04 -0.1871543657E-05 - 0.1184167209E-04 -0.4621003773E-02 0.2138638598E-05 - -0.1871543657E-05 0.2138638598E-05 -0.4626792811E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998344280763841 0.998606464074004 0.999102129432858 1 1 1 - 29 0.156176710321613 0.172508067166198 0.986103331312543 1 1 1 - 29 0.158745219193944 0.987660142473895 0.243144551323289 1 1 1 - 29 0.007568904182648 0.167208454239951 0.261550828666089 1 1 1 - 29 0.980328137655725 0.998936973866327 0.481577268637308 1 1 1 - 29 0.164130850722966 0.155768711715763 0.501442358331091 1 1 1 - 29 0.174679752734901 0.992007615777633 0.737868480358621 1 1 1 - 29 0.002892389406168 0.161496188289104 0.733426140867423 1 1 1 - 29 0.996057973336321 0.317038853008964 0.016144826892922 1 1 1 - 29 0.151348120780865 0.485160147037464 0.020633995988044 1 1 1 - 29 0.169536058213198 0.335309675031694 0.282944212242441 1 1 1 - 29 0.005800392897579 0.510398175994355 0.262965563524634 1 1 1 - 29 0.000369759079359 0.333355298516288 0.504475803806852 1 1 1 - 29 0.162681998094785 0.499717262637663 0.527864176426645 1 1 1 - 29 0.186539805150248 0.332349950426489 0.738938030816969 1 1 1 - 29 0.990762234746255 0.489409447963510 0.762138429632446 1 1 1 - 29 0.994521234025687 0.678890476434490 0.995274093401433 1 1 1 - 29 0.162720673951579 0.827966710370490 0.995770850342405 1 1 1 - 29 0.174481642014283 0.667815628498143 0.275298578332737 1 1 1 - 29 0.997391781310496 0.825192495940979 0.264922226489190 1 1 1 - 29 0.997974354532191 0.659851420075424 0.520074981921828 1 1 1 - 29 0.180972255050838 0.830054634601664 0.504709153465941 1 1 1 - 29 0.155419064202215 0.654181021551139 0.769405271013901 1 1 1 - 29 0.999217516502516 0.849116312732252 0.728096425240656 1 1 1 - 29 0.335813105285721 0.011716939681466 0.015787770881795 1 1 1 - 29 0.506541858038847 0.159275517605807 0.972774048454688 1 1 1 - 29 0.506335750034832 0.999940113146504 0.239434980315053 1 1 1 - 29 0.325473568160739 0.164525161681465 0.271080633574697 1 1 1 - 29 0.344047152685188 0.008875468966235 0.494888183827346 1 1 1 - 29 0.511208530809430 0.175518597528840 0.494008760006031 1 1 1 - 29 0.513695276904566 0.994938288590590 0.722415857641513 1 1 1 - 29 0.342962391799666 0.157356964113510 0.744665715944968 1 1 1 - 29 0.327629977031493 0.316782405989859 0.018586106385317 1 1 1 - 29 0.501395152693944 0.493870637792185 0.016124933733296 1 1 1 - 29 0.505558952100251 0.328656067914307 0.224943194162118 1 1 1 - 29 0.331595718203990 0.502829159894024 0.258470656133636 1 1 1 - 29 0.346147579022429 0.337417172629373 0.498966875543550 1 1 1 - 29 0.493824291452916 0.491303446894029 0.507086417357562 1 1 1 - 29 0.502889679726391 0.337663812298352 0.773144546191628 1 1 1 - 29 0.334711581155384 0.494646867326656 0.791336910403810 1 1 1 - 29 0.338610695902351 0.676106525130990 0.028009634201649 1 1 1 - 29 0.506912735608190 0.830011033685114 0.016654266233628 1 1 1 - 29 0.497246093805832 0.667200762276378 0.271841642803107 1 1 1 - 29 0.333694295952641 0.842441141730078 0.263922842968083 1 1 1 - 29 0.338839172676995 0.654540455397649 0.530151767283134 1 1 1 - 29 0.500234865134646 0.836116424630586 0.500262821145578 1 1 1 - 29 0.495237746645945 0.660414618489445 0.772440777566099 1 1 1 - 29 0.348248725338449 0.834090640321318 0.766348880953044 1 1 1 - 29 0.661410532664130 0.002363590120863 0.980873086315032 1 1 1 - 29 0.837572312860625 0.157453521764377 0.002055248313986 1 1 1 - 29 0.819631995520409 0.008186969074334 0.233507132232457 1 1 1 - 29 0.652978384003433 0.164757057467901 0.240444074050222 1 1 1 - 29 0.676762397508152 0.007914103297832 0.489704463033755 1 1 1 - 29 0.824809250755858 0.175280339376211 0.502679197792853 1 1 1 - 29 0.822700180269206 0.992473624303642 0.741266450722349 1 1 1 - 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29 0.001439021896332 0.000321755090725 0.000238977029905 - 29 -0.001040343865984 -0.003621570735560 -0.002063944643590 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 - 29 0.1661604791E+03 -0.1678736748E+04 0.1899759521E+02 - 29 0.1662313018E+03 -0.1678734566E+04 0.1899906320E+02 - 29 0.1661788020E+03 -0.1678611268E+04 0.1899955279E+02 - 29 0.1661976009E+03 -0.1678358683E+04 0.1900214333E+02 - 29 0.1662206679E+03 -0.1678465647E+04 0.1900054941E+02 - 29 0.1662456889E+03 -0.1678185215E+04 0.1900360856E+02 - 29 0.1661696758E+03 -0.1678641605E+04 0.1900236699E+02 - 29 0.1661789450E+03 -0.1678977709E+04 0.1899342353E+02 - 29 0.1662606959E+03 -0.1678586268E+04 0.1899948856E+02 - 29 0.1661848115E+03 -0.1679085811E+04 0.1899459618E+02 - 29 0.1662061354E+03 -0.1678303101E+04 0.1900205403E+02 - 29 0.1662552869E+03 -0.1678514694E+04 0.1900120279E+02 - 29 0.1661739494E+03 -0.1678376560E+04 0.1900041604E+02 - 29 0.1662556099E+03 -0.1678234489E+04 0.1900292025E+02 - 29 0.1662449857E+03 -0.1678758356E+04 0.1899731478E+02 - 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29 0.1662921549E+03 -0.1678168895E+04 0.1900657709E+02 - 29 0.1662329377E+03 -0.1678493130E+04 0.1899741573E+02 - 29 0.1661765738E+03 -0.1678604912E+04 0.1899716587E+02 - 29 0.1662778949E+03 -0.1678552367E+04 0.1899799998E+02 - 29 0.1662801786E+03 -0.1678437974E+04 0.1900163718E+02 - 29 0.1661930657E+03 -0.1678480201E+04 0.1899706076E+02 - 29 0.1661956599E+03 -0.1678479205E+04 0.1900027227E+02 - 29 0.1661930514E+03 -0.1678508574E+04 0.1900277692E+02 - 29 0.1661938357E+03 -0.1678505302E+04 0.1899856993E+02 - 29 0.1661905391E+03 -0.1678478536E+04 0.1899815043E+02 - 29 0.1662489992E+03 -0.1678308695E+04 0.1900194420E+02 - 29 0.1661935434E+03 -0.1678682128E+04 0.1899796902E+02 - 29 0.1662199085E+03 -0.1678437069E+04 0.1900060801E+02 - 29 0.1661978381E+03 -0.1678402188E+04 0.1900120890E+02 - 29 0.1661529210E+03 -0.1678888420E+04 0.1899552286E+02 - 29 0.1662469684E+03 -0.1678026104E+04 0.1900301643E+02 - 29 0.1662353441E+03 -0.1678430489E+04 0.1899936724E+02 - 29 0.1663090420E+03 -0.1678332219E+04 0.1899975920E+02 - 29 0.1662928225E+03 -0.1678071803E+04 0.1900367644E+02 - 29 0.1662634914E+03 -0.1678278303E+04 0.1899992069E+02 - 29 0.1661878240E+03 -0.1678413530E+04 0.1900039366E+02 - 29 0.1661802220E+03 -0.1678418669E+04 0.1900020275E+02 - 29 0.1662523688E+03 -0.1678111149E+04 0.1900310356E+02 - 29 0.1662390665E+03 -0.1678219811E+04 0.1900109743E+02 - 29 0.1661586571E+03 -0.1678501694E+04 0.1899924197E+02 - 29 0.1662022472E+03 -0.1678699290E+04 0.1899828008E+02 - 29 0.1661780122E+03 -0.1678399980E+04 0.1900212609E+02 - 29 0.1662062483E+03 -0.1678426002E+04 0.1899946750E+02 - 29 0.1661879708E+03 -0.1678636788E+04 0.1899684720E+02 - 29 0.1662229310E+03 -0.1678220874E+04 0.1900488270E+02 - 29 0.1662145613E+03 -0.1678661826E+04 0.1899728962E+02 - 29 0.1662413962E+03 -0.1678358968E+04 0.1900057803E+02 - 29 0.1662233106E+03 -0.1678469025E+04 0.1899812042E+02 - 29 0.1662353991E+03 -0.1678002679E+04 0.1900525974E+02 - 29 0.1662074306E+03 -0.1678337517E+04 0.1899949930E+02 - 29 0.1661821898E+03 -0.1678548029E+04 0.1899874795E+02 - 29 0.1662356143E+03 -0.1678085959E+04 0.1900420260E+02 - 29 0.1662402554E+03 -0.1678591829E+04 0.1899825320E+02 - 29 0.1661844945E+03 -0.1678449307E+04 0.1899899783E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6100000000E+02, Etot,Ep,Ek (eV) = -0.3576779599E+06 -0.3576783598E+06 0.3998475967E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6100000000E+02 0.42963E+02 0.30000E+03 0.30303E+03 0.10000E+03 0.18485E+05 - TOTAL MOMENTUM - 0.69130E+00 -0.64197E+00 0.29145E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.7597792975E-02 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724935E+03 -0.184560E+01 0.296473E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.184559E+01 0.725268E+03 -0.331160E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.296464E+00 -0.331138E+00 0.726164E+03 - Pressure Internal(Hartree/bohr^3) - -0.4618487285E-02 0.1175810295E-04 -0.1888769432E-05 - 0.1175810295E-04 -0.4620604012E-02 0.2109715817E-05 - -0.1888769432E-05 0.2109715817E-05 -0.4626313035E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998385042400992 0.998599313968228 0.998955475738818 1 1 1 - 29 0.156141193243785 0.172380093224409 0.986057088080790 1 1 1 - 29 0.158759064926695 0.987609755289488 0.243100082516769 1 1 1 - 29 0.007522590903934 0.167263875186292 0.261543366736315 1 1 1 - 29 0.980185294896824 0.998925539336332 0.481522815553846 1 1 1 - 29 0.164182207125097 0.155679777714880 0.501581866705421 1 1 1 - 29 0.174713919285766 0.991983602413955 0.737950878621717 1 1 1 - 29 0.002812612819078 0.161384921351144 0.733414378035768 1 1 1 - 29 0.996011812414218 0.316977216408294 0.016301610368537 1 1 1 - 29 0.151318649025610 0.485084317176764 0.020690539969064 1 1 1 - 29 0.169452317591589 0.335329984870475 0.283152088048116 1 1 1 - 29 0.005821565838216 0.510428029998517 0.263104523797747 1 1 1 - 29 0.000334977851129 0.333323346767451 0.504402242306775 1 1 1 - 29 0.162735618508134 0.499778191151621 0.528060252479889 1 1 1 - 29 0.186620252052129 0.332248853032231 0.738944208053102 1 1 1 - 29 0.990790145596628 0.489418973788933 0.762309011793006 1 1 1 - 29 0.994472323156104 0.678916834301296 0.995362382564645 1 1 1 - 29 0.162760544138697 0.828007347519190 0.995782476982987 1 1 1 - 29 0.174517089253747 0.667843791973932 0.275446989209120 1 1 1 - 29 0.997472273689869 0.825099420052124 0.264986098000603 1 1 1 - 29 0.997998726530239 0.659831436421356 0.520254109201747 1 1 1 - 29 0.181022136687690 0.829985488644086 0.504928258875027 1 1 1 - 29 0.155462684881658 0.654089820168593 0.769563040637320 1 1 1 - 29 0.999264093329163 0.849186605098013 0.728051948827956 1 1 1 - 29 0.335750830327340 0.011709830749957 0.015862412757040 1 1 1 - 29 0.506510109348100 0.159289764554036 0.972688653126798 1 1 1 - 29 0.506296318681722 0.000081709296675 0.239513375010459 1 1 1 - 29 0.325507314573678 0.164457278628590 0.271165937456076 1 1 1 - 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29 -0.088454341778791 0.326881597998558 0.261986766433588 - 29 -0.168324173137838 0.670402584106672 -0.652116099847778 - 29 0.586856095240524 -0.093393570400134 -0.742931984512503 - 29 0.127733670850068 0.259292761409053 0.767184522382065 - 29 -0.238580538243759 0.591762746666034 -0.379185816059376 - 29 -0.154664067851521 0.469181771573728 0.544725318966926 - 29 0.470695942999900 -0.317913375650948 -0.365152116633413 - 29 0.545883294896628 -0.507382100652835 -0.267283011473884 - 29 -0.354175496280948 0.226730303256120 0.554692653019885 - 29 -0.038080360193076 0.527966455926529 0.513776063764780 - Velocity (bohr/fs) - 29 0.000859204357219 -0.000154130282367 -0.002008252550440 - 29 -0.000623678194460 -0.002729115310108 -0.000578856801617 - 29 0.000315640788193 -0.000933073447320 -0.000543873037982 - 29 -0.001028612160896 0.001096133986686 -0.000142784487548 - 29 -0.002826809237999 -0.000191818806891 -0.000706180744128 - 29 0.001065974702350 -0.001791099590926 0.001930009559578 - 29 0.000688873248578 -0.000428888773939 0.001216616396570 - 29 -0.001700657535631 -0.002270856438420 -0.000089160112446 - 29 -0.000963754102310 -0.001124540317117 0.002076597212849 - 29 -0.000495803079608 -0.001484572126096 0.000687751754342 - 29 -0.001720217498239 0.000409484419224 0.002719143876989 - 29 0.000420568807763 0.000558348604928 0.001878618936520 - 29 -0.000732606840864 -0.000656692189031 -0.000992071873167 - 29 0.001160956242475 0.001251186964040 0.002570372791667 - 29 0.001500305983416 -0.002131934522622 0.000149654500682 - 29 0.000645623689413 0.000258195089291 0.002303511386643 - 29 -0.000972954582904 0.000468382930329 0.001257026412615 - 29 0.000856122232679 0.000877435334598 0.000172050462822 - 29 0.000679271328039 0.000566311782508 0.001944234512500 - 29 0.001699765817780 -0.001882471305839 0.000810807131088 - 29 0.000507026354894 -0.000350034237837 0.002396882272728 - 29 0.000951043936685 -0.001401782654470 0.003044118687915 - 29 0.001001119610863 -0.001787368463627 0.002133524413849 - 29 0.000977151356541 0.001303833787330 -0.000488805167241 - 29 -0.001323235151899 -0.000229246406602 0.000933404911178 - 29 -0.000689162338262 0.000336191306695 -0.001043150985471 - 29 -0.000858565302271 0.002917296382292 0.001147341356097 - 29 0.000751256974321 -0.001358359772016 0.001052023376409 - 29 0.001780454049756 0.000858664345003 -0.000785671309905 - 29 0.000308154426290 0.001078298215226 0.001084441243998 - 29 0.001335985723562 0.001717219287099 -0.001668034293513 - 29 0.001349080138106 0.000475484618212 -0.001929195236990 - 29 0.000207942606436 -0.001301138005846 0.000795941768619 - 29 -0.000336024862904 0.001230459041247 0.000859703895738 - 29 -0.000249484746104 -0.001264115184938 -0.000268691056289 - 29 -0.000319103355646 -0.000477583526013 -0.000218949890663 - 29 0.002072492578392 -0.001958671880805 0.001816531437495 - 29 0.001273512800551 0.001613376520551 -0.000270521910654 - 29 -0.001054820326453 -0.000479643475552 0.002791041202391 - 29 -0.001975192159587 0.000020915718947 0.005859564301653 - 29 -0.001578116248894 -0.000110934307241 0.002137745884195 - 29 0.000718535394616 -0.000825057241487 0.000359942318860 - 29 0.000954791188520 -0.000251309436897 0.002738276439717 - 29 0.000156595670616 0.000843959236668 -0.000960421646795 - 29 -0.001024016957912 -0.000757095807174 0.004458890596417 - 29 0.001748202595748 -0.002102299519021 0.001404249070507 - 29 0.001730789731849 0.000207317413295 0.001971476186797 - 29 0.000858358380349 0.000226315764980 0.002437086326995 - 29 0.000917591793955 -0.000313213939462 -0.000554552958377 - 29 0.001110685635731 -0.001002312826444 -0.002399580348390 - 29 -0.001319880168638 0.000986304461356 0.000601955772730 - 29 0.000538414769991 -0.000162936025445 -0.001965171137451 - 29 0.000527610784653 0.000327150821616 -0.000410362453126 - 29 -0.000988666353433 0.002421174506743 0.000003301504895 - 29 0.000774271222414 0.001300364408610 -0.000201279186125 - 29 0.001994410253359 0.000224873835156 -0.002152343394653 - 29 0.001109854496120 0.002789407291184 -0.000792565298097 - 29 0.000515527377880 0.000068933758313 0.002552762512878 - 29 -0.000239031364361 -0.000643982286905 0.002080373877587 - 29 0.001136738783401 -0.000297010711820 0.000705050505287 - 29 0.001199176119350 0.001528272714863 -0.000981936088368 - 29 -0.000953866152105 -0.000512398565298 -0.001834616197777 - 29 -0.000840744507820 -0.000585097152993 0.000167188971541 - 29 0.001779122513456 0.000330785609764 0.001917201209819 - 29 -0.000902558620005 -0.000028070670263 0.001507365539340 - 29 -0.001559950807069 0.001813384427469 -0.000417916248295 - 29 -0.000426297160526 -0.001300872448143 -0.000568104500097 - 29 0.001588988521911 -0.001419713029665 0.000677286233268 - 29 -0.001401393104043 0.000540026237552 0.000438025306222 - 29 -0.002965330056042 0.000039639902286 0.000283621452346 - 29 0.001514641813205 0.000251482350087 0.000076348450059 - 29 -0.001011562909094 -0.003709018196839 -0.002174278059103 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459080E+06 - 29 0.1661611674E+03 -0.1678734482E+04 0.1899759847E+02 - 29 0.1662307887E+03 -0.1678737716E+04 0.1899903718E+02 - 29 0.1661790102E+03 -0.1678617597E+04 0.1899956528E+02 - 29 0.1661973897E+03 -0.1678358934E+04 0.1900215322E+02 - 29 0.1662204981E+03 -0.1678466584E+04 0.1900053808E+02 - 29 0.1662449047E+03 -0.1678193630E+04 0.1900365026E+02 - 29 0.1661702267E+03 -0.1678638029E+04 0.1900238979E+02 - 29 0.1661790958E+03 -0.1678983000E+04 0.1899344908E+02 - 29 0.1662610530E+03 -0.1678585199E+04 0.1899945779E+02 - 29 0.1661851360E+03 -0.1679080315E+04 0.1899458090E+02 - 29 0.1662056727E+03 -0.1678311902E+04 0.1900207300E+02 - 29 0.1662558520E+03 -0.1678517840E+04 0.1900121876E+02 - 29 0.1661738109E+03 -0.1678380146E+04 0.1900042631E+02 - 29 0.1662558966E+03 -0.1678233679E+04 0.1900291491E+02 - 29 0.1662450640E+03 -0.1678756781E+04 0.1899724958E+02 - 29 0.1662328554E+03 -0.1678360498E+04 0.1900220261E+02 - 29 0.1662446317E+03 -0.1678482604E+04 0.1900077172E+02 - 29 0.1661362597E+03 -0.1678646665E+04 0.1900220566E+02 - 29 0.1661891728E+03 -0.1678715964E+04 0.1899708628E+02 - 29 0.1662159332E+03 -0.1678578151E+04 0.1899694903E+02 - 29 0.1662015941E+03 -0.1678457414E+04 0.1899921033E+02 - 29 0.1662321398E+03 -0.1678837335E+04 0.1899640349E+02 - 29 0.1662018556E+03 -0.1678787048E+04 0.1899923098E+02 - 29 0.1662012126E+03 -0.1678512941E+04 0.1900022672E+02 - 29 0.1661745350E+03 -0.1679089485E+04 0.1899300857E+02 - 29 0.1662661243E+03 -0.1678118761E+04 0.1900435430E+02 - 29 0.1662324069E+03 -0.1678231485E+04 0.1899991587E+02 - 29 0.1662667227E+03 -0.1678604961E+04 0.1899872927E+02 - 29 0.1662729116E+03 -0.1678017976E+04 0.1900641176E+02 - 29 0.1661630211E+03 -0.1678641565E+04 0.1899630332E+02 - 29 0.1662678658E+03 -0.1678259246E+04 0.1900160740E+02 - 29 0.1661581343E+03 -0.1678504668E+04 0.1900097845E+02 - 29 0.1661587323E+03 -0.1678540294E+04 0.1900096969E+02 - 29 0.1662923827E+03 -0.1678164863E+04 0.1900656580E+02 - 29 0.1662326440E+03 -0.1678492661E+04 0.1899736898E+02 - 29 0.1661760093E+03 -0.1678609615E+04 0.1899715469E+02 - 29 0.1662771642E+03 -0.1678552646E+04 0.1899798372E+02 - 29 0.1662788945E+03 -0.1678447045E+04 0.1900164326E+02 - 29 0.1661931039E+03 -0.1678481800E+04 0.1899700363E+02 - 29 0.1661966391E+03 -0.1678489599E+04 0.1900034170E+02 - 29 0.1661929416E+03 -0.1678500231E+04 0.1900274342E+02 - 29 0.1661932407E+03 -0.1678511124E+04 0.1899854915E+02 - 29 0.1661908145E+03 -0.1678480727E+04 0.1899817846E+02 - 29 0.1662484865E+03 -0.1678307445E+04 0.1900191615E+02 - 29 0.1661934301E+03 -0.1678679392E+04 0.1899794569E+02 - 29 0.1662194492E+03 -0.1678437826E+04 0.1900059488E+02 - 29 0.1661980949E+03 -0.1678394634E+04 0.1900118079E+02 - 29 0.1661531847E+03 -0.1678898814E+04 0.1899556808E+02 - 29 0.1662455443E+03 -0.1678025804E+04 0.1900298717E+02 - 29 0.1662355671E+03 -0.1678433527E+04 0.1899940899E+02 - 29 0.1663096242E+03 -0.1678330525E+04 0.1899977677E+02 - 29 0.1662927503E+03 -0.1678072376E+04 0.1900366972E+02 - 29 0.1662639171E+03 -0.1678274401E+04 0.1899987382E+02 - 29 0.1661900271E+03 -0.1678409763E+04 0.1900046327E+02 - 29 0.1661802342E+03 -0.1678418418E+04 0.1900021288E+02 - 29 0.1662525407E+03 -0.1678115316E+04 0.1900314416E+02 - 29 0.1662380050E+03 -0.1678221434E+04 0.1900105100E+02 - 29 0.1661593203E+03 -0.1678500214E+04 0.1899924427E+02 - 29 0.1662034004E+03 -0.1678692611E+04 0.1899828079E+02 - 29 0.1661782599E+03 -0.1678391990E+04 0.1900211448E+02 - 29 0.1662063538E+03 -0.1678424892E+04 0.1899946121E+02 - 29 0.1661888718E+03 -0.1678640492E+04 0.1899684992E+02 - 29 0.1662232381E+03 -0.1678219167E+04 0.1900491398E+02 - 29 0.1662138732E+03 -0.1678660008E+04 0.1899723131E+02 - 29 0.1662415568E+03 -0.1678354636E+04 0.1900057330E+02 - 29 0.1662225648E+03 -0.1678469014E+04 0.1899804827E+02 - 29 0.1662355512E+03 -0.1678001842E+04 0.1900527759E+02 - 29 0.1662076697E+03 -0.1678340917E+04 0.1899953782E+02 - 29 0.1661828242E+03 -0.1678540848E+04 0.1899879682E+02 - 29 0.1662347562E+03 -0.1678086258E+04 0.1900418752E+02 - 29 0.1662399761E+03 -0.1678592511E+04 0.1899823856E+02 - 29 0.1661836090E+03 -0.1678449751E+04 0.1899900523E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6200000000E+02, Etot,Ep,Ek (eV) = -0.3576779658E+06 -0.3576783633E+06 0.3974504053E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6200000000E+02 0.42706E+02 0.30000E+03 0.29883E+03 0.10000E+03 0.18527E+05 - TOTAL MOMENTUM - 0.68657E+00 -0.63727E+00 0.28922E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.2983008203E-02 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724926E+03 -0.183195E+01 0.299721E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.183195E+01 0.725251E+03 -0.323855E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.299701E+00 -0.323837E+00 0.726150E+03 - Pressure Internal(Hartree/bohr^3) - -0.4618423940E-02 0.1167113725E-04 -0.1909428230E-05 - 0.1167113725E-04 -0.4620496977E-02 0.2063188094E-05 - -0.1909428230E-05 0.2063188094E-05 -0.4626224112E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998428205991743 0.998591408960555 0.998807886768299 1 1 1 - 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29 -0.001062208241067 -0.000001194122300 0.001707951115875 - 29 -0.001583613150409 0.001724469282119 -0.000633520248580 - 29 -0.000354499892434 -0.001458608629447 -0.000454532039267 - 29 0.001619383600647 -0.001541641080050 0.000515844536666 - 29 -0.001524400208967 0.000625535574951 0.000539616660964 - 29 -0.003096652058072 0.000183913278207 0.000357839320783 - 29 0.001603379313482 0.000184649783119 -0.000081989762863 - 29 -0.000992289904452 -0.003829141183116 -0.002302812912539 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459079E+06 - 29 0.1661619256E+03 -0.1678735680E+04 0.1899761472E+02 - 29 0.1662301993E+03 -0.1678745227E+04 0.1899903401E+02 - 29 0.1661790348E+03 -0.1678617426E+04 0.1899952723E+02 - 29 0.1661971929E+03 -0.1678360429E+04 0.1900216714E+02 - 29 0.1662203312E+03 -0.1678469393E+04 0.1900055608E+02 - 29 0.1662439048E+03 -0.1678195820E+04 0.1900363119E+02 - 29 0.1661707787E+03 -0.1678632760E+04 0.1900239768E+02 - 29 0.1661791683E+03 -0.1678985737E+04 0.1899345244E+02 - 29 0.1662611628E+03 -0.1678584893E+04 0.1899944342E+02 - 29 0.1661856561E+03 -0.1679082813E+04 0.1899463456E+02 - 29 0.1662050273E+03 -0.1678314381E+04 0.1900205986E+02 - 29 0.1662561267E+03 -0.1678515495E+04 0.1900119789E+02 - 29 0.1661736151E+03 -0.1678380102E+04 0.1900040903E+02 - 29 0.1662560877E+03 -0.1678235640E+04 0.1900293856E+02 - 29 0.1662452022E+03 -0.1678763758E+04 0.1899725966E+02 - 29 0.1662316126E+03 -0.1678361931E+04 0.1900217879E+02 - 29 0.1662443167E+03 -0.1678483933E+04 0.1900076400E+02 - 29 0.1661366649E+03 -0.1678647785E+04 0.1900223167E+02 - 29 0.1661897197E+03 -0.1678715675E+04 0.1899710209E+02 - 29 0.1662149378E+03 -0.1678583045E+04 0.1899689859E+02 - 29 0.1662013590E+03 -0.1678455792E+04 0.1899919070E+02 - 29 0.1662318781E+03 -0.1678841970E+04 0.1899639911E+02 - 29 0.1662026712E+03 -0.1678782727E+04 0.1899927457E+02 - 29 0.1662016019E+03 -0.1678518638E+04 0.1900022870E+02 - 29 0.1661749834E+03 -0.1679094273E+04 0.1899305370E+02 - 29 0.1662659105E+03 -0.1678121080E+04 0.1900437438E+02 - 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29 0.1662234885E+03 -0.1678217961E+04 0.1900493661E+02 - 29 0.1662132530E+03 -0.1678662654E+04 0.1899720975E+02 - 29 0.1662416119E+03 -0.1678353298E+04 0.1900057544E+02 - 29 0.1662217930E+03 -0.1678473541E+04 0.1899802555E+02 - 29 0.1662356331E+03 -0.1678001239E+04 0.1900528764E+02 - 29 0.1662076211E+03 -0.1678335425E+04 0.1899951768E+02 - 29 0.1661834303E+03 -0.1678535016E+04 0.1899884755E+02 - 29 0.1662336984E+03 -0.1678081456E+04 0.1900414959E+02 - 29 0.1662394814E+03 -0.1678590686E+04 0.1899821302E+02 - 29 0.1661827274E+03 -0.1678453431E+04 0.1899902185E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6300000000E+02, Etot,Ep,Ek (eV) = -0.3576779618E+06 -0.3576783710E+06 0.4091501655E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6300000000E+02 0.43963E+02 0.30000E+03 0.29478E+03 0.10000E+03 0.18571E+05 - TOTAL MOMENTUM - 0.68915E+00 -0.63937E+00 0.29007E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.1351211195E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.724997E+03 -0.181640E+01 0.295596E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.181642E+01 0.725303E+03 -0.323275E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.295557E+00 -0.323303E+00 0.726230E+03 - Pressure Internal(Hartree/bohr^3) - -0.4618877289E-02 0.1157216303E-04 -0.1883087982E-05 - 0.1157216303E-04 -0.4620831312E-02 0.2059639856E-05 - -0.1883087982E-05 0.2059639856E-05 -0.4626732217E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998474142951123 0.998582639886075 0.998658017708030 1 1 1 - 29 0.156100161791814 0.172091020552520 0.985987179594417 1 1 1 - 29 0.158796220402732 0.987537421765109 0.243038637530118 1 1 1 - 29 0.007406015963959 0.167363810562803 0.261510474460324 1 1 1 - 29 0.979926914052132 0.998914967116352 0.481429564958718 1 1 1 - 29 0.164289581257853 0.155509754613571 0.501873473275392 1 1 1 - 29 0.174779532634265 0.991953775792670 0.738156891754896 1 1 1 - 29 0.002632559308014 0.161163467911320 0.733422069361094 1 1 1 - 29 0.995913602854714 0.316893662487876 0.016588736803170 1 1 1 - 29 0.151290925931231 0.484951794028341 0.020767355656761 1 1 1 - 29 0.169282510091910 0.335368883863820 0.283517895499813 1 1 1 - 29 0.005860382417995 0.510472546738623 0.263375856585841 1 1 1 - 29 0.000259081284864 0.333258456172912 0.504259908387335 1 1 1 - 29 0.162861862900564 0.499901594306426 0.528407720000858 1 1 1 - 29 0.186738845216851 0.332027502946387 0.738985362255653 1 1 1 - 29 0.990867919208237 0.489456542762456 0.762640861004020 1 1 1 - 29 0.994382429415881 0.678948946258210 0.995562617315337 1 1 1 - 29 0.162852301734723 0.828102287588011 0.995811703008979 1 1 1 - 29 0.174574723563232 0.667897348459870 0.275709479241883 1 1 1 - 29 0.997649118159074 0.824919172047848 0.265087737872608 1 1 1 - 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29 0.676827767568394 0.007954207204440 0.489624897744814 1 1 1 - 29 0.824674624268899 0.175630814520758 0.502675248945324 1 1 1 - 29 0.822826123191255 0.992675496408768 0.741230913553398 1 1 1 - 29 0.677697394672379 0.180672485781517 0.754580422110222 1 1 1 - 29 0.679620938264430 0.333068429715184 0.995743932342998 1 1 1 - 29 0.847458298806085 0.499502627160916 0.020916782677649 1 1 1 - 29 0.819051370946946 0.323171018494482 0.254476062401742 1 1 1 - 29 0.660033768841187 0.507196589094351 0.238338852168914 1 1 1 - 29 0.662655908980196 0.346535771181960 0.513267971961084 1 1 1 - 29 0.836619558675807 0.495530170991883 0.478144596753671 1 1 1 - 29 0.834845305882709 0.340505339487730 0.756985033458013 1 1 1 - 29 0.668638250800631 0.511398886290275 0.740997888686850 1 1 1 - 29 0.674761591635388 0.665048916228740 0.989887317013005 1 1 1 - 29 0.830837739953205 0.842810858247645 0.016305720628833 1 1 1 - 29 0.828322685568384 0.673608203996610 0.240554724016498 1 1 1 - 29 0.664726131627416 0.838314427296526 0.266339397080178 1 1 1 - 29 0.672838026850084 0.660819886184089 0.494866419760990 1 1 1 - 29 0.834405413052545 0.821983313688529 0.497078742846904 1 1 1 - 29 0.833211710238187 0.673196918440185 0.764434223552384 1 1 1 - 29 0.664219120567791 0.831237826486872 0.754672508043118 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001525857048877 -0.001417360113925 -0.001341982291970 1 1 1 - 29 0.156100161791814 0.172091020552520 -0.014012820405583 1 1 1 - 29 0.158796220402732 -0.012462578234892 0.243038637530119 1 1 1 - 29 0.007406015963958 0.167363810562803 0.261510474460324 1 1 1 - 29 -0.020073085947870 -0.001085032883649 0.481429564958717 1 1 1 - 29 0.164289581257852 0.155509754613571 0.501873473275391 1 1 1 - 29 0.174779532634264 -0.008046224207330 0.738156891754897 1 1 1 - 29 0.002632559308014 0.161163467911320 0.733422069361094 1 1 1 - 29 -0.004086397145285 0.316893662487876 0.016588736803171 1 1 1 - 29 0.151290925931231 0.484951794028341 0.020767355656761 1 1 1 - 29 0.169282510091910 0.335368883863820 0.283517895499813 1 1 1 - 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29 0.1662210262E+03 -0.1678481539E+04 0.1899804191E+02 - 29 0.1662355449E+03 -0.1677997480E+04 0.1900527326E+02 - 29 0.1662075006E+03 -0.1678330575E+04 0.1899949611E+02 - 29 0.1661839644E+03 -0.1678526934E+04 0.1899888373E+02 - 29 0.1662326841E+03 -0.1678083399E+04 0.1900416468E+02 - 29 0.1662388933E+03 -0.1678591251E+04 0.1899821150E+02 - 29 0.1661815639E+03 -0.1678447394E+04 0.1899895825E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6400000000E+02, Etot,Ep,Ek (eV) = -0.3576779505E+06 -0.3576783860E+06 0.4354500814E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6400000000E+02 0.46789E+02 0.30000E+03 0.29091E+03 0.10000E+03 0.18618E+05 - TOTAL MOMENTUM - 0.69899E+00 -0.64818E+00 0.29399E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.2392500494E-01 - Lattice vector (Angstrom) - 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29 0.002082384101441 -0.001826589417887 0.000484102717309 - 29 0.000577359212369 -0.000005012079601 0.002214867556681 - 29 0.000574940679343 -0.001376937375526 0.003504610685445 - 29 0.001700062520439 -0.001377873878287 0.002120539903109 - 29 0.001157876254128 0.000537642317972 0.000204014687884 - 29 -0.001671420808753 -0.000743641167855 0.000451065247493 - 29 -0.000950189238380 0.000613096878145 -0.000345629534911 - 29 -0.001199328397505 0.003146750901225 0.001661903034351 - 29 0.001145962074336 -0.001219315252032 0.000415141390217 - 29 0.001521500567746 0.000189690317543 -0.000599273145192 - 29 0.000049395518102 0.000950887910109 0.001499756077304 - 29 0.000993185416492 0.002337645557967 -0.000998606928000 - 29 0.001015224204620 0.000908547998142 -0.001934059866469 - 29 0.000266788609725 -0.000896602638856 0.000507575687582 - 29 -0.000445014966042 0.001917726888429 0.000535433110988 - 29 -0.000504198355464 -0.001288981054700 0.000585683969303 - 29 -0.000357901700593 -0.000799394894464 -0.000386190544422 - 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29 -0.000587880098343 0.002300294013739 -0.000127432931715 - 29 0.001308760761196 0.001799265230230 0.000033155027016 - 29 0.001579376059938 -0.000480301414494 -0.002566442370741 - 29 0.000704412820436 0.003228549495087 -0.000608523937476 - 29 -0.000027752318377 -0.000048612049153 0.002355575792255 - 29 0.000355693835375 -0.000340822633116 0.002005612003820 - 29 0.001690429992328 -0.000785951170394 0.001240386909631 - 29 0.001334648534312 0.001212257692795 -0.001456996278602 - 29 -0.001257478476819 -0.000278989087734 -0.001260813946888 - 29 -0.000756355871082 -0.000862618112203 -0.000058410039545 - 29 0.001937080543485 -0.000251037222907 0.002494144311082 - 29 -0.001409612462489 0.000053132428007 0.002163231546541 - 29 -0.001675038694154 0.001594256122790 -0.001083537738122 - 29 -0.000218899182610 -0.001812765690217 -0.000235740157036 - 29 0.001721670092969 -0.001827731276864 0.000203738180370 - 29 -0.001814597592871 0.000809895436174 0.000764098529897 - 29 -0.003444992320181 0.000477645850285 0.000517977068920 - 29 0.001826545527029 0.000055464653030 -0.000397985196164 - 29 -0.000980266742664 -0.004176169423254 -0.002624039290689 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 - 29 0.1661632911E+03 -0.1678729299E+04 0.1899757341E+02 - 29 0.1662282948E+03 -0.1678748088E+04 0.1899896814E+02 - 29 0.1661792364E+03 -0.1678624111E+04 0.1899952572E+02 - 29 0.1661965507E+03 -0.1678359953E+04 0.1900219277E+02 - 29 0.1662196810E+03 -0.1678471017E+04 0.1900059529E+02 - 29 0.1662411967E+03 -0.1678189018E+04 0.1900350419E+02 - 29 0.1661721104E+03 -0.1678632288E+04 0.1900249450E+02 - 29 0.1661791539E+03 -0.1678981664E+04 0.1899340658E+02 - 29 0.1662610740E+03 -0.1678597439E+04 0.1899951545E+02 - 29 0.1661864563E+03 -0.1679089777E+04 0.1899484931E+02 - 29 0.1662036834E+03 -0.1678321325E+04 0.1900204484E+02 - 29 0.1662563561E+03 -0.1678514642E+04 0.1900115495E+02 - 29 0.1661731638E+03 -0.1678381616E+04 0.1900036088E+02 - 29 0.1662558602E+03 -0.1678234167E+04 0.1900293535E+02 - 29 0.1662449398E+03 -0.1678770949E+04 0.1899719983E+02 - 29 0.1662289246E+03 -0.1678371121E+04 0.1900215105E+02 - 29 0.1662433721E+03 -0.1678487898E+04 0.1900076109E+02 - 29 0.1661371979E+03 -0.1678632471E+04 0.1900214294E+02 - 29 0.1661907722E+03 -0.1678714565E+04 0.1899711507E+02 - 29 0.1662126924E+03 -0.1678592769E+04 0.1899682377E+02 - 29 0.1662012088E+03 -0.1678471370E+04 0.1899932678E+02 - 29 0.1662310867E+03 -0.1678851429E+04 0.1899639267E+02 - 29 0.1662040338E+03 -0.1678776769E+04 0.1899939590E+02 - 29 0.1662017594E+03 -0.1678520340E+04 0.1900018485E+02 - 29 0.1661752483E+03 -0.1679075556E+04 0.1899299252E+02 - 29 0.1662649879E+03 -0.1678121305E+04 0.1900437516E+02 - 29 0.1662277911E+03 -0.1678243099E+04 0.1899976220E+02 - 29 0.1662684491E+03 -0.1678595566E+04 0.1899872482E+02 - 29 0.1662756799E+03 -0.1678012206E+04 0.1900642473E+02 - 29 0.1661645273E+03 -0.1678632232E+04 0.1899638988E+02 - 29 0.1662655785E+03 -0.1678270215E+04 0.1900165970E+02 - 29 0.1661609999E+03 -0.1678480693E+04 0.1900103080E+02 - 29 0.1661592064E+03 -0.1678545593E+04 0.1900107433E+02 - 29 0.1662917189E+03 -0.1678167276E+04 0.1900662014E+02 - 29 0.1662310549E+03 -0.1678508499E+04 0.1899737745E+02 - 29 0.1661740211E+03 -0.1678615842E+04 0.1899701005E+02 - 29 0.1662741386E+03 -0.1678555024E+04 0.1899796246E+02 - 29 0.1662735801E+03 -0.1678457660E+04 0.1900146430E+02 - 29 0.1661931046E+03 -0.1678497521E+04 0.1899694291E+02 - 29 0.1661985007E+03 -0.1678483934E+04 0.1900032435E+02 - 29 0.1661928910E+03 -0.1678497594E+04 0.1900278490E+02 - 29 0.1661910941E+03 -0.1678520965E+04 0.1899845546E+02 - 29 0.1661914445E+03 -0.1678483926E+04 0.1899822785E+02 - 29 0.1662465115E+03 -0.1678316076E+04 0.1900187797E+02 - 29 0.1661932582E+03 -0.1678682404E+04 0.1899793265E+02 - 29 0.1662177828E+03 -0.1678442452E+04 0.1900053031E+02 - 29 0.1661991638E+03 -0.1678394755E+04 0.1900129138E+02 - 29 0.1661530506E+03 -0.1678902517E+04 0.1899552139E+02 - 29 0.1662410140E+03 -0.1678035538E+04 0.1900304338E+02 - 29 0.1662351310E+03 -0.1678421614E+04 0.1899932914E+02 - 29 0.1663100031E+03 -0.1678326606E+04 0.1899984393E+02 - 29 0.1662912043E+03 -0.1678067011E+04 0.1900359818E+02 - 29 0.1662645697E+03 -0.1678280964E+04 0.1899988821E+02 - 29 0.1661963896E+03 -0.1678383134E+04 0.1900051886E+02 - 29 0.1661800605E+03 -0.1678417387E+04 0.1900027618E+02 - 29 0.1662515133E+03 -0.1678099764E+04 0.1900303266E+02 - 29 0.1662340476E+03 -0.1678228774E+04 0.1900099613E+02 - 29 0.1661612776E+03 -0.1678497538E+04 0.1899934524E+02 - 29 0.1662072596E+03 -0.1678685139E+04 0.1899839470E+02 - 29 0.1661790620E+03 -0.1678385602E+04 0.1900219091E+02 - 29 0.1662065664E+03 -0.1678422332E+04 0.1899947716E+02 - 29 0.1661910528E+03 -0.1678637510E+04 0.1899679380E+02 - 29 0.1662235259E+03 -0.1678211346E+04 0.1900494457E+02 - 29 0.1662118219E+03 -0.1678673396E+04 0.1899719353E+02 - 29 0.1662410706E+03 -0.1678346777E+04 0.1900055979E+02 - 29 0.1662201344E+03 -0.1678488163E+04 0.1899803604E+02 - 29 0.1662354334E+03 -0.1677998129E+04 0.1900529862E+02 - 29 0.1662075003E+03 -0.1678331219E+04 0.1899951554E+02 - 29 0.1661844334E+03 -0.1678518151E+04 0.1899893033E+02 - 29 0.1662317487E+03 -0.1678093191E+04 0.1900422041E+02 - 29 0.1662383651E+03 -0.1678599932E+04 0.1899826636E+02 - 29 0.1661803150E+03 -0.1678440749E+04 0.1899890282E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6500000000E+02, Etot,Ep,Ek (eV) = -0.3576779298E+06 -0.3576784077E+06 0.4778304914E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6500000000E+02 0.51343E+02 0.30000E+03 0.28722E+03 0.10000E+03 0.18670E+05 - TOTAL MOMENTUM - 0.71637E+00 -0.66400E+00 0.30109E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.3415063269E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725050E+03 -0.177378E+01 0.264254E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.177379E+01 0.725352E+03 -0.325568E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.264259E+00 -0.325575E+00 0.726331E+03 - Pressure Internal(Hartree/bohr^3) - -0.4619218037E-02 0.1130057837E-04 -0.1683550659E-05 - 0.1130057837E-04 -0.4621138591E-02 0.2074182137E-05 - -0.1683550659E-05 0.2074182137E-05 -0.4627378841E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998576062986122 0.998561934006365 0.998345946824180 1 1 1 - 29 0.156097824650766 0.171748289647933 0.985945124940359 1 1 1 - 29 0.158846658287559 0.987500868328196 0.243012926704262 1 1 1 - 29 0.007253959763055 0.167451700426688 0.261453147549733 1 1 1 - 29 0.979696466160486 0.998920465460496 0.481353367648992 1 1 1 - 29 0.164406216112747 0.155344394930545 0.502190945484660 1 1 1 - 29 0.174844201260451 0.991947430491589 0.738424950279272 1 1 1 - 29 0.002419114135546 0.160936259931972 0.733471291654755 1 1 1 - 29 0.995804484734586 0.316860536463557 0.016849713276191 1 1 1 - 29 0.151303711278062 0.484840011427550 0.020799178944502 1 1 1 - 29 0.169104864941696 0.335406469210631 0.283829587355640 1 1 1 - 29 0.005896206284072 0.510498455854943 0.263647754457130 1 1 1 - 29 0.000172268858251 0.333190427402143 0.504120691095864 1 1 1 - 29 0.163017568199664 0.500030330809726 0.528707292680875 1 1 1 - 29 0.186804558811007 0.331773193275919 0.739066359269420 1 1 1 - 29 0.990977203462859 0.489519522837589 0.762971222012194 1 1 1 - 29 0.994300454077059 0.678954864289096 0.995801061807485 1 1 1 - 29 0.162962987567527 0.828218343710970 0.995849918654524 1 1 1 - 29 0.174616742483912 0.667948844968617 0.275935442799633 1 1 1 - 29 0.997852512966878 0.824740761732800 0.265158664253872 1 1 1 - 29 0.998106442957335 0.659808138780400 0.520917471057150 1 1 1 - 29 0.181158020794269 0.829716163614656 0.505905526038500 1 1 1 - 29 0.155748049895117 0.653795428984841 0.770182216092054 1 1 1 - 29 0.999477620372725 0.849340658357390 0.728044424508149 1 1 1 - 29 0.335448341098767 0.011598417528573 0.016040833775364 1 1 1 - 29 0.506342103745154 0.159391233473770 0.972520267934761 1 1 1 - 29 0.506085012989109 0.000678826512738 0.239948299239227 1 1 1 - 29 0.325704690946669 0.164211101014678 0.271348747177200 1 1 1 - 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29 0.1661792713E+03 -0.1678627517E+04 0.1899953891E+02 - 29 0.1661962517E+03 -0.1678365069E+04 0.1900224385E+02 - 29 0.1662193793E+03 -0.1678476435E+04 0.1900061940E+02 - 29 0.1662397972E+03 -0.1678196657E+04 0.1900352456E+02 - 29 0.1661726666E+03 -0.1678620919E+04 0.1900247108E+02 - 29 0.1661790395E+03 -0.1678978920E+04 0.1899340828E+02 - 29 0.1662606482E+03 -0.1678596711E+04 0.1899946145E+02 - 29 0.1661866576E+03 -0.1679077452E+04 0.1899480847E+02 - 29 0.1662028351E+03 -0.1678323592E+04 0.1900202168E+02 - 29 0.1662563259E+03 -0.1678513139E+04 0.1900113535E+02 - 29 0.1661729302E+03 -0.1678385288E+04 0.1900038589E+02 - 29 0.1662558277E+03 -0.1678242176E+04 0.1900299220E+02 - 29 0.1662444220E+03 -0.1678766813E+04 0.1899710458E+02 - 29 0.1662272977E+03 -0.1678370822E+04 0.1900210274E+02 - 29 0.1662426873E+03 -0.1678487122E+04 0.1900071732E+02 - 29 0.1661375699E+03 -0.1678625526E+04 0.1900215279E+02 - 29 0.1661911781E+03 -0.1678709856E+04 0.1899709220E+02 - 29 0.1662114980E+03 -0.1678602799E+04 0.1899681027E+02 - 29 0.1662010197E+03 -0.1678474430E+04 0.1899934070E+02 - 29 0.1662304357E+03 -0.1678852867E+04 0.1899636031E+02 - 29 0.1662045371E+03 -0.1678762161E+04 0.1899937127E+02 - 29 0.1662017589E+03 -0.1678520583E+04 0.1900012459E+02 - 29 0.1661754963E+03 -0.1679072529E+04 0.1899304718E+02 - 29 0.1662644213E+03 -0.1678124941E+04 0.1900438489E+02 - 29 0.1662260972E+03 -0.1678253412E+04 0.1899978189E+02 - 29 0.1662687732E+03 -0.1678596256E+04 0.1899876737E+02 - 29 0.1662764482E+03 -0.1678020412E+04 0.1900651008E+02 - 29 0.1661650905E+03 -0.1678627288E+04 0.1899641288E+02 - 29 0.1662644693E+03 -0.1678273366E+04 0.1900165045E+02 - 29 0.1661620402E+03 -0.1678470211E+04 0.1900106196E+02 - 29 0.1661593757E+03 -0.1678541295E+04 0.1900105259E+02 - 29 0.1662909121E+03 -0.1678163658E+04 0.1900658438E+02 - 29 0.1662300517E+03 -0.1678506465E+04 0.1899730437E+02 - 29 0.1661733558E+03 -0.1678621995E+04 0.1899702447E+02 - 29 0.1662728785E+03 -0.1678558823E+04 0.1899798852E+02 - 29 0.1662713494E+03 -0.1678461011E+04 0.1900142064E+02 - 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29 0.1662325837E+03 -0.1678238456E+04 0.1900102720E+02 - 29 0.1661620953E+03 -0.1678497132E+04 0.1899937498E+02 - 29 0.1662083326E+03 -0.1678667737E+04 0.1899834454E+02 - 29 0.1661791359E+03 -0.1678377343E+04 0.1900217866E+02 - 29 0.1662066765E+03 -0.1678423488E+04 0.1899948383E+02 - 29 0.1661918236E+03 -0.1678636577E+04 0.1899678489E+02 - 29 0.1662234011E+03 -0.1678208526E+04 0.1900497324E+02 - 29 0.1662107699E+03 -0.1678671860E+04 0.1899714097E+02 - 29 0.1662407632E+03 -0.1678347765E+04 0.1900058896E+02 - 29 0.1662189809E+03 -0.1678489296E+04 0.1899796516E+02 - 29 0.1662352628E+03 -0.1677999135E+04 0.1900533210E+02 - 29 0.1662075363E+03 -0.1678331692E+04 0.1899956476E+02 - 29 0.1661849558E+03 -0.1678507714E+04 0.1899898791E+02 - 29 0.1662304010E+03 -0.1678090901E+04 0.1900418742E+02 - 29 0.1662376243E+03 -0.1678603755E+04 0.1899828330E+02 - 29 0.1661793411E+03 -0.1678448373E+04 0.1899898874E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6600000000E+02, Etot,Ep,Ek (eV) = -0.3576778950E+06 -0.3576784338E+06 0.5388359955E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6600000000E+02 0.57898E+02 0.30000E+03 0.28375E+03 0.10000E+03 0.18727E+05 - TOTAL MOMENTUM - 0.74175E+00 -0.68726E+00 0.31156E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.4410669699E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725061E+03 -0.174701E+01 0.257622E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.174703E+01 0.725351E+03 -0.324822E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.257646E+00 -0.324805E+00 0.726340E+03 - Pressure Internal(Hartree/bohr^3) - -0.4619284160E-02 0.1113007378E-04 -0.1641358980E-05 - 0.1113007378E-04 -0.4621132377E-02 0.2069353090E-05 - -0.1641358980E-05 0.2069353090E-05 -0.4627437529E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998633086346369 0.998549650862733 0.998180744207326 1 1 1 - 29 0.156111390181855 0.171552244587867 0.985934266175867 1 1 1 - 29 0.158877365545165 0.987495899457952 0.243013823134049 1 1 1 - 29 0.007162614090403 0.167491854019695 0.261414677097806 1 1 1 - 29 0.979589100015050 0.998929386838670 0.481320578724896 1 1 1 - 29 0.164469314913930 0.155261404196881 0.502363195431399 1 1 1 - 29 0.174877156788990 0.991953228029820 0.738586099401192 1 1 1 - 29 0.002296985023594 0.160817706554468 0.733512243141174 1 1 1 - 29 0.995744538488487 0.316862873194307 0.016973301633703 1 1 1 - 29 0.151325632935043 0.484790518207908 0.020798643131442 1 1 1 - 29 0.169011182523421 0.335425098022148 0.283968752556570 1 1 1 - 29 0.005913584299936 0.510504689940679 0.263787422913779 1 1 1 - 29 0.000123657978356 0.333154502637643 0.504051094179475 1 1 1 - 29 0.163108587030215 0.500098008778074 0.528842612491958 1 1 1 - 29 0.186817867346362 0.331630304430808 0.739123075130165 1 1 1 - 29 0.991045091298223 0.489561278272429 0.763139934072985 1 1 1 - 29 0.994261614026890 0.678947967468464 0.995937840368216 1 1 1 - 29 0.163026884380963 0.828285772432272 0.995872990173848 1 1 1 - 29 0.174632373286094 0.667974378785391 0.276037513631368 1 1 1 - 29 0.997966671516812 0.824650029571033 0.265183601895540 1 1 1 - 29 0.998137260717887 0.659816481221438 0.521078376163782 1 1 1 - 29 0.181177999339554 0.829647453331309 0.506187634279079 1 1 1 - 29 0.155850973408071 0.653736290786093 0.770342739794859 1 1 1 - 29 0.999540252309087 0.849348741984242 0.728085343942369 1 1 1 - 29 0.335355599416180 0.011548334405577 0.016056756141761 1 1 1 - 29 0.506288019560584 0.159428691355130 0.972520065437902 1 1 1 - 29 0.506016448498866 0.000842730628230 0.240092723374267 1 1 1 - 29 0.325772019448713 0.164153348171361 0.271356429830633 1 1 1 - 29 0.344519604926411 0.008995922737904 0.494596952929150 1 1 1 - 29 0.511248515251277 0.175810601590529 0.494609447340025 1 1 1 - 29 0.514020694116355 0.995565171977002 0.721877992163287 1 1 1 - 29 0.343293298833536 0.157581894920734 0.743813755000317 1 1 1 - 29 0.327702496803039 0.316479356919212 0.018852211474731 1 1 1 - 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29 0.830587032240587 0.843041337557140 0.016040581257045 1 1 1 - 29 0.828295512298543 0.673327477359094 0.240515043078129 1 1 1 - 29 0.664983967427061 0.838033976170818 0.266366825017598 1 1 1 - 29 0.672559225854748 0.660946139170028 0.495048609929365 1 1 1 - 29 0.833883871239486 0.822064791130215 0.497202495039080 1 1 1 - 29 0.833489721712908 0.673200254329963 0.764328646976118 1 1 1 - 29 0.664074884913391 0.830608370939841 0.754073457324016 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001366913653631 -0.001450349137267 -0.001819255792674 1 1 1 - 29 0.156111390181855 0.171552244587868 -0.014065733824133 1 1 1 - 29 0.158877365545165 -0.012504100542048 0.243013823134050 1 1 1 - 29 0.007162614090402 0.167491854019695 0.261414677097806 1 1 1 - 29 -0.020410899984951 -0.001070613161330 0.481320578724896 1 1 1 - 29 0.164469314913930 0.155261404196880 0.502363195431399 1 1 1 - 29 0.174877156788989 -0.008046771970180 0.738586099401192 1 1 1 - 29 0.002296985023594 0.160817706554469 0.733512243141174 1 1 1 - 29 -0.004255461511513 0.316862873194307 0.016973301633704 1 1 1 - 29 0.151325632935043 0.484790518207909 0.020798643131442 1 1 1 - 29 0.169011182523421 0.335425098022148 0.283968752556570 1 1 1 - 29 0.005913584299936 0.510504689940680 0.263787422913778 1 1 1 - 29 0.000123657978356 0.333154502637643 0.504051094179474 1 1 1 - 29 0.163108587030215 0.500098008778074 0.528842612491959 1 1 1 - 29 0.186817867346363 0.331630304430809 0.739123075130165 1 1 1 - 29 -0.008954908701777 0.489561278272429 0.763139934072985 1 1 1 - 29 -0.005738385973109 0.678947967468464 -0.004062159631783 1 1 1 - 29 0.163026884380964 0.828285772432272 -0.004127009826152 1 1 1 - 29 0.174632373286093 0.667974378785391 0.276037513631368 1 1 1 - 29 -0.002033328483189 0.824650029571033 0.265183601895539 1 1 1 - 29 -0.001862739282113 0.659816481221440 0.521078376163782 1 1 1 - 29 0.181177999339554 0.829647453331310 0.506187634279078 1 1 1 - 29 0.155850973408070 0.653736290786092 0.770342739794860 1 1 1 - 29 -0.000459747690914 0.849348741984243 0.728085343942370 1 1 1 - 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29 0.679715214368904 0.333557202650144 -0.004384375405081 1 1 1 - 29 0.847440894205842 0.499492413514742 0.021432591739190 1 1 1 - 29 0.819118763412523 0.323127953619579 0.254918072147129 1 1 1 - 29 0.660297486165926 0.507068026626884 0.238634209606603 1 1 1 - 29 0.662856456376951 0.346707561040776 0.512927151660511 1 1 1 - 29 0.836426033272326 0.495494900941475 0.477886268759272 1 1 1 - 29 0.834735829055011 0.340371088480944 0.756963768552941 1 1 1 - 29 0.668929073017679 0.511347266024141 0.741573294103808 1 1 1 - 29 0.674540616891325 0.665058815425737 -0.009607738439934 1 1 1 - 29 0.830587032240588 0.843041337557140 0.016040581257045 1 1 1 - 29 0.828295512298543 0.673327477359094 0.240515043078129 1 1 1 - 29 0.664983967427060 0.838033976170818 0.266366825017598 1 1 1 - 29 0.672559225854748 0.660946139170029 0.495048609929365 1 1 1 - 29 0.833883871239486 0.822064791130215 0.497202495039079 1 1 1 - 29 0.833489721712908 0.673200254329963 0.764328646976118 1 1 1 - 29 0.664074884913390 0.830608370939840 0.754073457324016 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.181329305071663 0.074764204079142 0.080136445364263 - 29 -0.686575971631655 0.822592448829769 -0.343351894430072 - 29 -0.200737619835309 -0.657097807840697 -0.453982612988005 - 29 0.565004307438209 0.270357496668872 0.262830469184955 - 29 -0.584694866417377 -0.279396665249214 -0.208107810473178 - 29 -0.105810877545104 -0.139705984751826 -0.212002286050596 - 29 0.026489703133139 -0.427045967181864 -0.676173709158068 - 29 0.515663744721564 0.013767263263286 -0.473345154450011 - 29 0.141636171138208 -0.912011621213618 0.380658399685676 - 29 -0.706919998703276 -0.397893184399172 0.520571081002334 - 29 0.047331692450711 0.049146407494659 0.709543361219283 - 29 0.053662324451678 0.335532347190669 0.051581696010516 - 29 0.159105746179862 0.019170051653679 -0.102217762028505 - 29 -0.464656815656743 -0.018802434489313 0.634330315044594 - 29 0.978254784075394 0.491806306847747 -0.452808111461470 - 29 -0.508827559811113 -0.410560206026286 0.097854489332802 - 29 -0.183430080667454 0.462102136753992 -0.394547482431115 - 29 -0.291442372882292 -0.325111440969243 -0.101197711389773 - 29 0.287190437109362 0.059524644848866 0.474616314678196 - 29 -0.379183395911662 -0.097191207717463 0.363299521824575 - 29 -0.069390203149503 -0.402725916135064 0.242730758880380 - 29 0.422440000471891 -0.061489714112524 -0.465268619756545 - 29 -0.768996246772147 -0.513445606401251 0.021048494489952 - 29 -0.169987452702508 0.898450247715475 -0.784682090053910 - 29 0.359938812906068 0.570966995391561 0.579747637671587 - 29 0.263610208726174 -0.285434836926919 -0.814499617803842 - 29 0.344532416977030 -0.175650354955135 -0.544278267971115 - 29 -0.418826516048386 -0.202897721321436 0.745325555247147 - 29 0.329514155363622 0.807682411101256 -0.242986189313803 - 29 0.258971658244871 0.155886377882069 -0.433324498414620 - 29 0.399203064113835 -0.652813803819875 -0.794020808439160 - 29 0.403179519521616 -0.466116512262364 -0.050459734155441 - 29 -0.039386717965671 -0.463008978902554 0.321732935121891 - 29 0.100203739936941 -0.751931882026657 0.349313295676986 - 29 0.274679245118924 -0.006047205721351 -0.964749256652935 - 29 0.035361363799775 0.365545558227596 0.151663078783630 - 29 0.329771950164274 0.388978693593343 -0.237458844666913 - 29 -0.575966081640866 -0.639501882428584 -0.035194449661208 - 29 0.159125150287651 0.040852780867524 0.709085372552380 - 29 0.254915200078826 -0.423419173227001 0.508914909613987 - 29 0.422690944815997 0.532309480239298 0.617545263598987 - 29 0.126046675411712 -0.146866974970431 0.238277297458252 - 29 -0.042002733256967 -0.035101134790682 0.404371862608823 - 29 -0.288596656858097 0.384509160301978 0.523473057570531 - 29 0.410850440562940 -0.490271316666667 0.243979276928948 - 29 -0.058831569801093 0.471378730245235 -0.043121556745847 - 29 -0.414157513057851 -0.149847640187502 0.380776948122232 - 29 0.645015685625634 -0.140600661108364 0.186289081714115 - 29 -0.235351233397647 0.218542724119437 -0.469768356913259 - 29 0.174401764758484 -0.514150845816237 0.445747885898363 - 29 -0.791397713841559 0.174475071201797 -0.663516789889552 - 29 -0.931520191395890 -0.238234426344022 0.211760727294267 - 29 0.555039417807447 0.358958556197394 -0.325828140032849 - 29 -0.475779315709199 0.204482078226232 0.155397732921565 - 29 -0.573370622385860 -0.516290726531790 -0.262450745253190 - 29 0.543689965168998 0.794443304532276 0.397798037665751 - 29 0.482469357887713 -0.430384949256560 -0.224974344632337 - 29 0.615163784048008 0.142517430565193 0.278686994958684 - 29 -0.681439383766123 -0.350003856094484 0.160312259903909 - 29 -0.582512867090085 0.555343342490685 -0.593313956370900 - 29 -0.097389510651461 0.382559482480959 0.498040839552956 - 29 0.311034274350355 -0.295257947786809 -0.709271530614396 - 29 -0.144413651763113 0.278100342087916 0.255622039742622 - 29 -0.150557990773391 0.669991046095411 -0.617916439018233 - 29 0.533808067953382 -0.094822951172944 -0.721280449609398 - 29 0.086019586653801 0.297000249271387 0.736412040473527 - 29 -0.252242547672696 0.526585526100342 -0.406326806427615 - 29 -0.090851944949628 0.413382273337973 0.564298724189557 - 29 0.432846825475748 -0.268325240314091 -0.380007203307467 - 29 0.451319034921879 -0.490679888203705 -0.260249625094172 - 29 -0.310193487142537 0.230375590662639 0.516307259149838 - 29 -0.067393701479429 0.417791089050143 0.441824160403759 - Velocity (bohr/fs) - 29 0.001217468476266 -0.000267460706057 -0.002312001747392 - 29 0.000383542478022 -0.004214702296854 -0.000101084782208 - 29 0.000670657351037 -0.000007873600041 0.000078743467185 - 29 -0.001990331446780 0.000799196462139 -0.000574029851660 - 29 -0.002157133154637 0.000227113454613 -0.000426183200772 - 29 0.001333339105097 -0.001712971725251 0.002429376397255 - 29 0.000684450058189 0.000183418538404 0.002342555456616 - 29 -0.002626079555250 -0.002478141221932 0.000639302001830 - 29 -0.001272723062649 0.000181918961417 0.001665302990527 - 29 0.000561039684684 -0.000975651361550 -0.000083441168037 - 29 -0.001963579847168 0.000381912228562 0.001834194527034 - 29 0.000355128711807 0.000081233549161 0.001937235330416 - 29 -0.001038519909223 -0.000753130482137 -0.000954158338960 - 29 0.001968858641043 0.001416281196459 0.001791628546356 - 29 0.000135182911632 -0.003056189754697 0.000855809948870 - 29 0.001492186590741 0.000932036848226 0.002334888927365 - 29 -0.000784449089310 -0.000211495046740 0.001962111190394 - 29 0.001377100578637 0.001455782979545 0.000336021608484 - 29 0.000284551214673 0.000524616915579 0.001351976106204 - 29 0.002439684536935 -0.001880866171357 0.000294209649518 - 29 0.000653794407300 0.000233022280525 0.002205038209178 - 29 0.000355618655517 -0.001426123239560 0.003996025041273 - 29 0.002261922585393 -0.001160232948075 0.002232083324466 - 29 0.001332955014955 0.000037702272444 0.000684297169822 - 29 -0.001989558294015 -0.001129383086820 0.000137087757353 - 29 -0.001168089593952 0.000824014417172 0.000116061441616 - 29 -0.001482339504773 0.003448974463242 0.002090423377342 - 29 0.001467368047792 -0.001176624412019 -0.000001810285636 - 29 0.001419655077617 -0.000272867573769 -0.000494827531621 - 29 -0.000108563419954 0.000915109818278 0.001852325252174 - 29 0.000814720036035 0.002872584335151 -0.000588990401296 - 29 0.000837805638751 0.001243912719702 -0.002026091477192 - 29 0.000310289492597 -0.000673225699698 0.000344259952231 - 29 -0.000534850881905 0.002482925775415 0.000354429945195 - 29 -0.000700011640163 -0.001366504308252 0.001196195699789 - 29 -0.000401602990994 -0.001063796256401 -0.000505978111091 - 29 0.001726810645827 -0.002744873749223 0.002339601724537 - 29 0.002264543615206 0.002740450763701 -0.000259891632751 - 29 -0.001397935588545 -0.000610440595441 0.001944218472350 - 29 -0.002528110178542 0.000668249539243 0.005534277696284 - 29 -0.002368749639586 -0.000937559573275 0.001359883916442 - 29 0.000574898050955 -0.000683846912898 -0.000008141914474 - 29 0.001128952456423 -0.000214008707629 0.002356523023133 - 29 0.000602603979263 0.000323694345362 -0.001865112629300 - 29 -0.001753673772192 -0.000053339276252 0.004428098373552 - 29 0.002001962300729 -0.003004222671457 0.001581316941525 - 29 0.002526583419360 0.000469155732613 0.001547733391901 - 29 -0.000083118779998 0.000453940612068 0.002338384269247 - 29 0.001378127207233 -0.000666559518957 0.000134898772042 - 29 0.000944681246995 -0.000300550226570 -0.003286269763631 - 29 -0.000226053074621 0.000793048671955 0.001688774195777 - 29 0.002013275611469 0.000176334708426 -0.002440887995243 - 29 -0.000281677239950 -0.000202272491875 0.000059055158516 - 29 -0.000341817734749 0.002324117435740 -0.000226365748845 - 29 0.001732662172712 0.002220625547117 0.000192364284918 - 29 0.001359667749107 -0.000983292288977 -0.002965483042185 - 29 0.000461621224281 0.003685063144195 -0.000512325829557 - 29 -0.000396687224562 -0.000134955150003 0.002336053977145 - 29 0.000781403973352 -0.000153085202997 0.002039679418873 - 29 0.002144532869292 -0.001162867054372 0.001668757881809 - 29 0.001480153980186 0.001059148658333 -0.001845991800070 - 29 -0.001522103872711 -0.000124414235185 -0.000921362460038 - 29 -0.000722482146972 -0.001084810188191 -0.000214246328970 - 29 0.002144428032364 -0.000663815166936 0.003014061476665 - 29 -0.001817572429073 0.000112204446966 0.002723116161696 - 29 -0.001831744005856 0.001518144877493 -0.001588861839287 - 29 -0.000084167312420 -0.002242060361539 -0.000012297843009 - 29 0.001886198148384 -0.002189252869990 -0.000116086329515 - 29 -0.002184422103207 0.001023891448661 0.001033514638974 - 29 -0.003930984371392 0.000798956307844 0.000704434217841 - 29 0.002125655749421 -0.000077100710209 -0.000733515729113 - 29 -0.001002916820827 -0.004688369538898 -0.003052609349940 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 - 29 0.1661648854E+03 -0.1678726889E+04 0.1899765693E+02 - 29 0.1662258282E+03 -0.1678747112E+04 0.1899884658E+02 - 29 0.1661791439E+03 -0.1678627565E+04 0.1899951293E+02 - 29 0.1661957253E+03 -0.1678364152E+04 0.1900224520E+02 - 29 0.1662189215E+03 -0.1678477113E+04 0.1900061677E+02 - 29 0.1662381866E+03 -0.1678204678E+04 0.1900353885E+02 - 29 0.1661733300E+03 -0.1678614310E+04 0.1900250100E+02 - 29 0.1661788593E+03 -0.1678972013E+04 0.1899339808E+02 - 29 0.1662597610E+03 -0.1678587194E+04 0.1899935108E+02 - 29 0.1661867917E+03 -0.1679057693E+04 0.1899472802E+02 - 29 0.1662019752E+03 -0.1678330546E+04 0.1900202123E+02 - 29 0.1662561625E+03 -0.1678513440E+04 0.1900113484E+02 - 29 0.1661727006E+03 -0.1678391091E+04 0.1900041237E+02 - 29 0.1662553381E+03 -0.1678237099E+04 0.1900294468E+02 - 29 0.1662440460E+03 -0.1678778182E+04 0.1899713996E+02 - 29 0.1662256755E+03 -0.1678377216E+04 0.1900208194E+02 - 29 0.1662419153E+03 -0.1678487547E+04 0.1900069273E+02 - 29 0.1661381775E+03 -0.1678631769E+04 0.1900225300E+02 - 29 0.1661916393E+03 -0.1678709595E+04 0.1899711378E+02 - 29 0.1662101841E+03 -0.1678611623E+04 0.1899677084E+02 - 29 0.1662006259E+03 -0.1678469061E+04 0.1899927661E+02 - 29 0.1662294293E+03 -0.1678844344E+04 0.1899627193E+02 - 29 0.1662049892E+03 -0.1678749870E+04 0.1899941437E+02 - 29 0.1662016775E+03 -0.1678523021E+04 0.1900009070E+02 - 29 0.1661758949E+03 -0.1679079095E+04 0.1899316237E+02 - 29 0.1662636802E+03 -0.1678128299E+04 0.1900437860E+02 - 29 0.1662243900E+03 -0.1678267243E+04 0.1899979037E+02 - 29 0.1662689891E+03 -0.1678602790E+04 0.1899884539E+02 - 29 0.1662768672E+03 -0.1678022036E+04 0.1900651324E+02 - 29 0.1661654704E+03 -0.1678615243E+04 0.1899639011E+02 - 29 0.1662630637E+03 -0.1678271423E+04 0.1900158056E+02 - 29 0.1661633048E+03 -0.1678467527E+04 0.1900114500E+02 - 29 0.1661594957E+03 -0.1678534926E+04 0.1900101378E+02 - 29 0.1662897363E+03 -0.1678155982E+04 0.1900653971E+02 - 29 0.1662288601E+03 -0.1678506249E+04 0.1899723744E+02 - 29 0.1661727134E+03 -0.1678633337E+04 0.1899707964E+02 - 29 0.1662714478E+03 -0.1678565206E+04 0.1899801790E+02 - 29 0.1662691956E+03 -0.1678474999E+04 0.1900142169E+02 - 29 0.1661925249E+03 -0.1678500995E+04 0.1899685492E+02 - 29 0.1661998337E+03 -0.1678478767E+04 0.1900029728E+02 - 29 0.1661926424E+03 -0.1678488542E+04 0.1900278871E+02 - 29 0.1661894325E+03 -0.1678526950E+04 0.1899841880E+02 - 29 0.1661917216E+03 -0.1678480114E+04 0.1899825391E+02 - 29 0.1662444419E+03 -0.1678322048E+04 0.1900185481E+02 - 29 0.1661932668E+03 -0.1678695339E+04 0.1899799445E+02 - 29 0.1662161575E+03 -0.1678444685E+04 0.1900052810E+02 - 29 0.1661998230E+03 -0.1678386673E+04 0.1900131064E+02 - 29 0.1661527397E+03 -0.1678893856E+04 0.1899542933E+02 - 29 0.1662373852E+03 -0.1678046877E+04 0.1900309046E+02 - 29 0.1662344829E+03 -0.1678422861E+04 0.1899940851E+02 - 29 0.1663094160E+03 -0.1678334239E+04 0.1899992615E+02 - 29 0.1662896014E+03 -0.1678082202E+04 0.1900367815E+02 - 29 0.1662641934E+03 -0.1678281908E+04 0.1899983611E+02 - 29 0.1662010809E+03 -0.1678372680E+04 0.1900067035E+02 - 29 0.1661796736E+03 -0.1678409049E+04 0.1900025858E+02 - 29 0.1662506516E+03 -0.1678115929E+04 0.1900312661E+02 - 29 0.1662306889E+03 -0.1678237613E+04 0.1900097146E+02 - 29 0.1661626686E+03 -0.1678485644E+04 0.1899930769E+02 - 29 0.1662098925E+03 -0.1678667817E+04 0.1899840712E+02 - 29 0.1661792844E+03 -0.1678373352E+04 0.1900220795E+02 - 29 0.1662066199E+03 -0.1678419327E+04 0.1899945820E+02 - 29 0.1661925528E+03 -0.1678636357E+04 0.1899678209E+02 - 29 0.1662234177E+03 -0.1678214200E+04 0.1900502760E+02 - 29 0.1662094990E+03 -0.1678668536E+04 0.1899708193E+02 - 29 0.1662402543E+03 -0.1678344524E+04 0.1900056843E+02 - 29 0.1662176473E+03 -0.1678489368E+04 0.1899787269E+02 - 29 0.1662350544E+03 -0.1678001928E+04 0.1900535680E+02 - 29 0.1662074968E+03 -0.1678333011E+04 0.1899958200E+02 - 29 0.1661855510E+03 -0.1678499990E+04 0.1899906544E+02 - 29 0.1662289221E+03 -0.1678089916E+04 0.1900413960E+02 - 29 0.1662366602E+03 -0.1678601421E+04 0.1899824816E+02 - 29 0.1661782753E+03 -0.1678451236E+04 0.1899902657E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6700000000E+02, Etot,Ep,Ek (eV) = -0.3576778441E+06 -0.3576784664E+06 0.6222479114E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6700000000E+02 0.66860E+02 0.30000E+03 0.28051E+03 0.10000E+03 0.18794E+05 - TOTAL MOMENTUM - 0.77567E+00 -0.71840E+00 0.32561E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.5369419120E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725163E+03 -0.171187E+01 0.260991E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.171188E+01 0.725421E+03 -0.322499E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.260988E+00 -0.322478E+00 0.726429E+03 - Pressure Internal(Hartree/bohr^3) - -0.4619937342E-02 0.1090618567E-04 -0.1662734942E-05 - 0.1090618567E-04 -0.4621580898E-02 0.2054541774E-05 - -0.1662734942E-05 0.2054541774E-05 -0.4628001300E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998694964469880 0.998535813022194 0.998007251683104 1 1 1 - 29 0.156135282515681 0.171336669662313 0.985930316593173 1 1 1 - 29 0.158912156619291 0.987500099369701 0.243024462175529 1 1 1 - 29 0.007059578251907 0.167529752258841 0.261369055432670 1 1 1 - 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29 -0.000003680490806 0.000777570341169 0.001957627960075 - 29 0.002375955179998 0.000254514601472 -0.002612048571733 - 29 -0.000456895967477 -0.000316306694396 0.000156955294720 - 29 -0.000217762296097 0.002367092812529 -0.000282460502764 - 29 0.001977245681098 0.002469853117899 0.000277523540373 - 29 0.001259480774875 -0.001259584272562 -0.003213126947200 - 29 0.000340672677773 0.003975279778613 -0.000469324292577 - 29 -0.000594233191286 -0.000182856923681 0.002358409316777 - 29 0.001016255248943 -0.000057512011644 0.002082277091334 - 29 0.002409921143705 -0.001377936624482 0.001917251919079 - 29 0.001573406750370 0.000994515170270 -0.002073474663258 - 29 -0.001680647764286 -0.000042470264742 -0.000753474910851 - 29 -0.000711152604075 -0.001213788354660 -0.000298597332624 - 29 0.002284926457295 -0.000890067793890 0.003330114200468 - 29 -0.002054256505168 0.000145269062066 0.003056508604088 - 29 -0.001938137740772 0.001498141100554 -0.001875114964426 - 29 -0.000013588101864 -0.002495247693638 0.000107105814187 - 29 0.001995894912567 -0.002407254743915 -0.000287373367811 - 29 -0.002408524816258 0.001146947070240 0.001191952508843 - 29 -0.004237225395761 0.000978486859324 0.000812167020566 - 29 0.002310803445751 -0.000148381392953 -0.000916622566863 - 29 -0.001027473906384 -0.005018227826623 -0.003317588589386 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 - 29 0.1661657771E+03 -0.1678725478E+04 0.1899768000E+02 - 29 0.1662244281E+03 -0.1678755118E+04 0.1899886696E+02 - 29 0.1661789692E+03 -0.1678624261E+04 0.1899945335E+02 - 29 0.1661951295E+03 -0.1678364737E+04 0.1900225253E+02 - 29 0.1662185153E+03 -0.1678480183E+04 0.1900064385E+02 - 29 0.1662364770E+03 -0.1678212446E+04 0.1900354289E+02 - 29 0.1661741355E+03 -0.1678612012E+04 0.1900257032E+02 - 29 0.1661787562E+03 -0.1678971368E+04 0.1899343995E+02 - 29 0.1662588788E+03 -0.1678590570E+04 0.1899936847E+02 - 29 0.1661871573E+03 -0.1679055686E+04 0.1899483463E+02 - 29 0.1662012312E+03 -0.1678344148E+04 0.1900204750E+02 - 29 0.1662559105E+03 -0.1678517226E+04 0.1900112728E+02 - 29 0.1661723492E+03 -0.1678393995E+04 0.1900040780E+02 - 29 0.1662548865E+03 -0.1678242007E+04 0.1900294158E+02 - 29 0.1662434616E+03 -0.1678787570E+04 0.1899717095E+02 - 29 0.1662239190E+03 -0.1678383359E+04 0.1900206215E+02 - 29 0.1662411618E+03 -0.1678496671E+04 0.1900074809E+02 - 29 0.1661387476E+03 -0.1678631834E+04 0.1900229295E+02 - 29 0.1661920637E+03 -0.1678708947E+04 0.1899715174E+02 - 29 0.1662085947E+03 -0.1678614959E+04 0.1899670041E+02 - 29 0.1662001831E+03 -0.1678464829E+04 0.1899922617E+02 - 29 0.1662286241E+03 -0.1678850906E+04 0.1899629048E+02 - 29 0.1662055603E+03 -0.1678745771E+04 0.1899955622E+02 - 29 0.1662013757E+03 -0.1678522990E+04 0.1900007247E+02 - 29 0.1661761314E+03 -0.1679074604E+04 0.1899320742E+02 - 29 0.1662627751E+03 -0.1678130824E+04 0.1900436000E+02 - 29 0.1662222123E+03 -0.1678267996E+04 0.1899966626E+02 - 29 0.1662688101E+03 -0.1678598364E+04 0.1899884603E+02 - 29 0.1662770756E+03 -0.1678017856E+04 0.1900647598E+02 - 29 0.1661661503E+03 -0.1678613436E+04 0.1899647730E+02 - 29 0.1662612835E+03 -0.1678262251E+04 0.1900148757E+02 - 29 0.1661647057E+03 -0.1678463778E+04 0.1900121580E+02 - 29 0.1661597244E+03 -0.1678533645E+04 0.1900104338E+02 - 29 0.1662886032E+03 -0.1678161274E+04 0.1900656229E+02 - 29 0.1662274336E+03 -0.1678506554E+04 0.1899720342E+02 - 29 0.1661719168E+03 -0.1678637860E+04 0.1899706162E+02 - 29 0.1662697053E+03 -0.1678564696E+04 0.1899798824E+02 - 29 0.1662667658E+03 -0.1678484689E+04 0.1900138640E+02 - 29 0.1661922200E+03 -0.1678505162E+04 0.1899681138E+02 - 29 0.1662005341E+03 -0.1678484813E+04 0.1900039992E+02 - 29 0.1661924679E+03 -0.1678486105E+04 0.1900282378E+02 - 29 0.1661886632E+03 -0.1678536615E+04 0.1899840771E+02 - 29 0.1661918496E+03 -0.1678480683E+04 0.1899828431E+02 - 29 0.1662431785E+03 -0.1678323854E+04 0.1900182756E+02 - 29 0.1661929369E+03 -0.1678689081E+04 0.1899797684E+02 - 29 0.1662153515E+03 -0.1678450941E+04 0.1900053150E+02 - 29 0.1662001504E+03 -0.1678384866E+04 0.1900134660E+02 - 29 0.1661527189E+03 -0.1678901385E+04 0.1899549774E+02 - 29 0.1662352323E+03 -0.1678047607E+04 0.1900304149E+02 - 29 0.1662340567E+03 -0.1678422211E+04 0.1899941858E+02 - 29 0.1663085137E+03 -0.1678327381E+04 0.1899985786E+02 - 29 0.1662882622E+03 -0.1678079153E+04 0.1900359026E+02 - 29 0.1662637730E+03 -0.1678282093E+04 0.1899979411E+02 - 29 0.1662035211E+03 -0.1678366280E+04 0.1900073237E+02 - 29 0.1661795635E+03 -0.1678407893E+04 0.1900028009E+02 - 29 0.1662497611E+03 -0.1678111776E+04 0.1900306310E+02 - 29 0.1662288010E+03 -0.1678241733E+04 0.1900092233E+02 - 29 0.1661634169E+03 -0.1678478942E+04 0.1899931004E+02 - 29 0.1662112543E+03 -0.1678658746E+04 0.1899842293E+02 - 29 0.1661793151E+03 -0.1678367452E+04 0.1900223322E+02 - 29 0.1662065922E+03 -0.1678418651E+04 0.1899947194E+02 - 29 0.1661933339E+03 -0.1678639797E+04 0.1899680169E+02 - 29 0.1662231390E+03 -0.1678211814E+04 0.1900500767E+02 - 29 0.1662084926E+03 -0.1678676489E+04 0.1899708957E+02 - 29 0.1662394164E+03 -0.1678336620E+04 0.1900051359E+02 - 29 0.1662162596E+03 -0.1678492720E+04 0.1899782484E+02 - 29 0.1662347244E+03 -0.1678002969E+04 0.1900534294E+02 - 29 0.1662072678E+03 -0.1678329680E+04 0.1899953908E+02 - 29 0.1661860125E+03 -0.1678488541E+04 0.1899911801E+02 - 29 0.1662273680E+03 -0.1678092211E+04 0.1900410627E+02 - 29 0.1662355283E+03 -0.1678597029E+04 0.1899818659E+02 - 29 0.1661768997E+03 -0.1678444239E+04 0.1899895450E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6800000000E+02, Etot,Ep,Ek (eV) = -0.3576777709E+06 -0.3576785042E+06 0.7333365120E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6800000000E+02 0.78796E+02 0.30000E+03 0.27755E+03 0.10000E+03 0.18873E+05 - TOTAL MOMENTUM - 0.81892E+00 -0.75817E+00 0.34357E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.6279082106E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725310E+03 -0.168124E+01 0.256427E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.168127E+01 0.725538E+03 -0.316241E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.256427E+00 -0.316232E+00 0.726590E+03 - Pressure Internal(Hartree/bohr^3) - -0.4620872404E-02 0.1071110816E-04 -0.1633668087E-05 - 0.1071110816E-04 -0.4622323619E-02 0.2014709421E-05 - -0.1633668087E-05 0.2014709421E-05 -0.4629028696E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998762426538252 0.998520159438806 0.997823631555938 1 1 1 - 29 0.156170123428708 0.171098765997666 0.985933585485506 1 1 1 - 29 0.158951443395813 0.987513927699549 0.243045530011064 1 1 1 - 29 0.006943463788854 0.167565552753052 0.261315635744499 1 1 1 - 29 0.979385789423782 0.998960501890548 0.481264221813181 1 1 1 - 29 0.164608286002861 0.155090632373392 0.502743919264686 1 1 1 - 29 0.174946290236233 0.991984177752108 0.738973636258618 1 1 1 - 29 0.002014348174879 0.160564534467144 0.733630316567008 1 1 1 - 29 0.995610738768802 0.316907530608505 0.017211745953394 1 1 1 - 29 0.151403044407449 0.484702307013220 0.020763694222308 1 1 1 - 29 0.168809634766744 0.335462584319139 0.284219061012365 1 1 1 - 29 0.005948342874817 0.510503400704132 0.264081726364383 1 1 1 - 29 0.000013188209599 0.333077175637620 0.503909683516003 1 1 1 - 29 0.163322732907781 0.500242899749661 0.529089650735424 1 1 1 - 29 0.186803592635636 0.331304456801027 0.739273475774640 1 1 1 - 29 0.991211819317676 0.489668024390400 0.763493048131903 1 1 1 - 29 0.994186899544143 0.678913198667926 0.996255031364174 1 1 1 - 29 0.163175700322960 0.828443549314991 0.995928811115673 1 1 1 - 29 0.174653222423045 0.668026180855309 0.276224163166502 1 1 1 - 29 0.998226317009161 0.824460928808449 0.265213184329611 1 1 1 - 29 0.998205959585529 0.659851802516009 0.521405429056969 1 1 1 - 29 0.181202282238756 0.829503747430172 0.506819105675095 1 1 1 - 29 0.156103713726584 0.653632706995359 0.770683617890517 1 1 1 - 29 0.999681027972446 0.849326863690728 0.728223672684822 1 1 1 - 29 0.335142385217828 0.011416803795487 0.016052746804484 1 1 1 - 29 0.506161388686835 0.159520821857803 0.972572804709660 1 1 1 - 29 0.505855465626484 0.001199504030744 0.240435881154170 1 1 1 - 29 0.325933639986568 0.164039186216761 0.271324152443158 1 1 1 - 29 0.344655001184280 0.008944834656145 0.494531773883380 1 1 1 - 29 0.511230192980656 0.175899528889880 0.494911378932396 1 1 1 - 29 0.514092463619642 0.995876820864472 0.721821973856727 1 1 1 - 29 0.343367241975772 0.157722062389933 0.743505992827920 1 1 1 - 29 0.327735178787173 0.316423853159246 0.018891192257269 1 1 1 - 29 0.501217707606528 0.494642477838271 0.016448226968477 1 1 1 - 29 0.505356285853633 0.328140439260030 0.225301328622560 1 1 1 - 29 0.331452303366591 0.502506264907172 0.258241415553891 1 1 1 - 29 0.346872447605521 0.336470986329927 0.500210493128233 1 1 1 - 29 0.494551712079628 0.492195078237197 0.506931891990082 1 1 1 - 29 0.502398918867826 0.337446258122424 0.774475374172526 1 1 1 - 29 0.333813900917949 0.494806560903402 0.794640151090493 1 1 1 - 29 0.337811597248041 0.675869731687563 0.028983135976706 1 1 1 - 29 0.507158380585020 0.829723075240430 0.016734227828091 1 1 1 - 29 0.497658610668695 0.667111749724915 0.273305034812446 1 1 1 - 29 0.333859513548169 0.842647458993887 0.263044230290849 1 1 1 - 29 0.338269841912725 0.654411088332882 0.532741527607857 1 1 1 - 29 0.500974449404298 0.835087520509726 0.501144232120555 1 1 1 - 29 0.496097477383491 0.660556796740764 0.773441785017543 1 1 1 - 29 0.348361751723447 0.834231872623312 0.767735562210312 1 1 1 - 29 0.661875581908721 0.002159083874660 0.980792221386932 1 1 1 - 29 0.837965476199716 0.157228065188791 0.000343855514523 1 1 1 - 29 0.819374776060595 0.008525143481976 0.234240498212259 1 1 1 - 29 0.653533282535852 0.164772971259621 0.239130829066821 1 1 1 - 29 0.676777979423415 0.007917243457007 0.489630083244473 1 1 1 - 29 0.824576247801047 0.176199353442228 0.502600575406410 1 1 1 - 29 0.823225991272630 0.993195140888018 0.741287487110678 1 1 1 - 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29 0.002524389285818 -0.000225159042036 -0.001114728698237 - 29 -0.001061581588987 -0.005405564792375 -0.003623074437735 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459057E+06 - 29 0.1661666978E+03 -0.1678724201E+04 0.1899768228E+02 - 29 0.1662228581E+03 -0.1678764768E+04 0.1899888290E+02 - 29 0.1661788769E+03 -0.1678627813E+04 0.1899944928E+02 - 29 0.1661944327E+03 -0.1678363591E+04 0.1900225086E+02 - 29 0.1662180533E+03 -0.1678485720E+04 0.1900069851E+02 - 29 0.1662344644E+03 -0.1678213558E+04 0.1900347622E+02 - 29 0.1661749499E+03 -0.1678607514E+04 0.1900260381E+02 - 29 0.1661786613E+03 -0.1678972711E+04 0.1899348635E+02 - 29 0.1662581023E+03 -0.1678608066E+04 0.1899948304E+02 - 29 0.1661877376E+03 -0.1679067845E+04 0.1899506863E+02 - 29 0.1662001582E+03 -0.1678347958E+04 0.1900202909E+02 - 29 0.1662554589E+03 -0.1678518796E+04 0.1900108378E+02 - 29 0.1661719560E+03 -0.1678392759E+04 0.1900037306E+02 - 29 0.1662544813E+03 -0.1678254155E+04 0.1900303041E+02 - 29 0.1662425731E+03 -0.1678787010E+04 0.1899712576E+02 - 29 0.1662217160E+03 -0.1678380363E+04 0.1900199737E+02 - 29 0.1662402096E+03 -0.1678501115E+04 0.1900075393E+02 - 29 0.1661390821E+03 -0.1678619511E+04 0.1900223100E+02 - 29 0.1661925180E+03 -0.1678709101E+04 0.1899718186E+02 - 29 0.1662068498E+03 -0.1678617690E+04 0.1899664013E+02 - 29 0.1661998248E+03 -0.1678467947E+04 0.1899926954E+02 - 29 0.1662277324E+03 -0.1678860650E+04 0.1899631639E+02 - 29 0.1662060681E+03 -0.1678743498E+04 0.1899966897E+02 - 29 0.1662011011E+03 -0.1678528340E+04 0.1900009249E+02 - 29 0.1661763431E+03 -0.1679067345E+04 0.1899324277E+02 - 29 0.1662617946E+03 -0.1678135764E+04 0.1900436398E+02 - 29 0.1662196815E+03 -0.1678258991E+04 0.1899949034E+02 - 29 0.1662685490E+03 -0.1678595586E+04 0.1899885249E+02 - 29 0.1662771182E+03 -0.1678015245E+04 0.1900645634E+02 - 29 0.1661669560E+03 -0.1678613196E+04 0.1899657646E+02 - 29 0.1662596178E+03 -0.1678269056E+04 0.1900151774E+02 - 29 0.1661660625E+03 -0.1678454092E+04 0.1900125722E+02 - 29 0.1661600577E+03 -0.1678534355E+04 0.1900110749E+02 - 29 0.1662870926E+03 -0.1678161977E+04 0.1900652383E+02 - 29 0.1662258635E+03 -0.1678509073E+04 0.1899720649E+02 - 29 0.1661708782E+03 -0.1678633689E+04 0.1899695181E+02 - 29 0.1662678878E+03 -0.1678567826E+04 0.1899799171E+02 - 29 0.1662637329E+03 -0.1678481669E+04 0.1900124363E+02 - 29 0.1661917375E+03 -0.1678503416E+04 0.1899674188E+02 - 29 0.1662011924E+03 -0.1678480451E+04 0.1900042553E+02 - 29 0.1661923559E+03 -0.1678488990E+04 0.1900286727E+02 - 29 0.1661877856E+03 -0.1678539461E+04 0.1899834846E+02 - 29 0.1661921214E+03 -0.1678484947E+04 0.1899832213E+02 - 29 0.1662417463E+03 -0.1678325892E+04 0.1900177754E+02 - 29 0.1661929000E+03 -0.1678698101E+04 0.1899806273E+02 - 29 0.1662142859E+03 -0.1678448665E+04 0.1900045135E+02 - 29 0.1662003977E+03 -0.1678380819E+04 0.1900134651E+02 - 29 0.1661525891E+03 -0.1678905421E+04 0.1899554320E+02 - 29 0.1662330367E+03 -0.1678050441E+04 0.1900302571E+02 - 29 0.1662333569E+03 -0.1678416522E+04 0.1899936864E+02 - 29 0.1663073463E+03 -0.1678319514E+04 0.1899984091E+02 - 29 0.1662866634E+03 -0.1678073314E+04 0.1900348947E+02 - 29 0.1662633001E+03 -0.1678286854E+04 0.1899980414E+02 - 29 0.1662060811E+03 -0.1678357244E+04 0.1900076647E+02 - 29 0.1661793342E+03 -0.1678403091E+04 0.1900028493E+02 - 29 0.1662486753E+03 -0.1678106242E+04 0.1900301679E+02 - 29 0.1662267114E+03 -0.1678245474E+04 0.1900088432E+02 - 29 0.1661643505E+03 -0.1678479216E+04 0.1899939341E+02 - 29 0.1662127236E+03 -0.1678650725E+04 0.1899847285E+02 - 29 0.1661792922E+03 -0.1678359453E+04 0.1900223054E+02 - 29 0.1662067756E+03 -0.1678423015E+04 0.1899951739E+02 - 29 0.1661940682E+03 -0.1678639612E+04 0.1899680184E+02 - 29 0.1662226537E+03 -0.1678203727E+04 0.1900496323E+02 - 29 0.1662073681E+03 -0.1678685997E+04 0.1899709738E+02 - 29 0.1662384590E+03 -0.1678331432E+04 0.1900048194E+02 - 29 0.1662149756E+03 -0.1678504109E+04 0.1899785996E+02 - 29 0.1662341438E+03 -0.1678000939E+04 0.1900532395E+02 - 29 0.1662068784E+03 -0.1678319936E+04 0.1899950671E+02 - 29 0.1661865868E+03 -0.1678479572E+04 0.1899919349E+02 - 29 0.1662255120E+03 -0.1678086733E+04 0.1900404887E+02 - 29 0.1662343319E+03 -0.1678594309E+04 0.1899814911E+02 - 29 0.1661754778E+03 -0.1678436223E+04 0.1899889737E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.6900000000E+02, Etot,Ep,Ek (eV) = -0.3576776701E+06 -0.3576785494E+06 0.8792073362E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.6900000000E+02 0.94470E+02 0.30000E+03 0.27489E+03 0.10000E+03 0.18968E+05 - TOTAL MOMENTUM - 0.87250E+00 -0.80749E+00 0.36585E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.7124289526E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725388E+03 -0.165032E+01 0.234801E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.165033E+01 0.725589E+03 -0.317101E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.234795E+00 -0.317130E+00 0.726699E+03 - Pressure Internal(Hartree/bohr^3) - -0.4621371524E-02 0.1051404171E-04 -0.1495873079E-05 - 0.1051404171E-04 -0.4622652230E-02 0.2020310598E-05 - -0.1495873079E-05 0.2020310598E-05 -0.4629723964E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998836315400666 0.998502402606539 0.997627835415315 1 1 1 - 29 0.156216745449636 0.170835309917718 0.985944536557488 1 1 1 - 29 0.158995740101259 0.987538041233804 0.243077955820196 1 1 1 - 29 0.006812621735085 0.167599364152336 0.261253597636438 1 1 1 - 29 0.979288414967399 0.998983288323729 0.481240303241540 1 1 1 - 29 0.164685669589293 0.155001101999809 0.502956759715623 1 1 1 - 29 0.174983333015366 0.992010278684850 0.739205749614549 1 1 1 - 29 0.001850052112893 0.160427138096220 0.733709557986611 1 1 1 - 29 0.995535420207658 0.316951529837926 0.017328398777906 1 1 1 - 29 0.151460201002741 0.484662993169958 0.020728257275857 1 1 1 - 29 0.168699715880124 0.335481635160758 0.284331769237115 1 1 1 - 29 0.005966173158641 0.510495463737425 0.264239671948431 1 1 1 - 29 0.999949953823529 0.333034999349286 0.503836957557794 1 1 1 - 29 0.163448825454834 0.500321455374932 0.529203073403041 1 1 1 - 29 0.186774419681557 0.331117270693724 0.739369729768350 1 1 1 - 29 0.991313056694374 0.489734541128080 0.763681216008758 1 1 1 - 29 0.994150574660333 0.678884393119477 0.996439745445992 1 1 1 - 29 0.163262624055945 0.828536000373570 0.995962494815557 1 1 1 - 29 0.174658375676166 0.668052912989875 0.276310138438461 1 1 1 - 29 0.998374981467440 0.824360592709714 0.265217796236316 1 1 1 - 29 0.998244730926291 0.659879741485708 0.521574832208704 1 1 1 - 29 0.181206495486608 0.829427279020442 0.507176443783265 1 1 1 - 29 0.156257310391998 0.653587938420295 0.770868192339986 1 1 1 - 29 0.999760810717043 0.849295438616667 0.728324038819331 1 1 1 - 29 0.335019164360634 0.011333175183823 0.016031419025124 1 1 1 - 29 0.506087252359847 0.159576701139416 0.972627989600729 1 1 1 - 29 0.505761030746854 0.001396341789189 0.240639275757771 1 1 1 - 29 0.326030155647032 0.163981909174569 0.271282353611802 1 1 1 - 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29 0.663095110337181 0.346849028379470 0.512442984242855 1 1 1 - 29 0.836166397612879 0.495495175104442 0.477739692284521 1 1 1 - 29 0.834632210861376 0.340182546802813 0.756888068529597 1 1 1 - 29 0.669276496225020 0.511198643009646 0.742345619233816 1 1 1 - 29 0.674219991722896 0.665082787270342 0.991106206760380 1 1 1 - 29 0.830293530898968 0.843260252468668 0.015593287176086 1 1 1 - 29 0.828299071347196 0.672940674937845 0.240552834011735 1 1 1 - 29 0.665286152146950 0.837662798095903 0.266283244744936 1 1 1 - 29 0.672187261872627 0.661124307493197 0.495330552102626 1 1 1 - 29 0.833236514574580 0.822222771244864 0.497394383909952 1 1 1 - 29 0.833844200240104 0.673172821048845 0.764105192011926 1 1 1 - 29 0.663921771332990 0.829844233667989 0.753310221327335 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.001163684599335 -0.001497597393461 -0.002372164584685 1 1 1 - 29 0.156216745449635 0.170835309917719 -0.014055463442512 1 1 1 - 29 0.158995740101259 -0.012461958766197 0.243077955820196 1 1 1 - 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29 -0.176135216228231 0.243988920588092 0.246434330811993 - 29 -0.137798210232776 0.660871782017696 -0.589465210157122 - 29 0.487182861811072 -0.095479582883026 -0.698150030644824 - 29 0.051948659774532 0.323807427301185 0.703639060394178 - 29 -0.262717803609107 0.471351321161921 -0.423701300489798 - 29 -0.046919750167030 0.367240656396482 0.575019683666063 - 29 0.401301047034445 -0.225781396453301 -0.387297400532258 - 29 0.372805144479310 -0.478174624466975 -0.248593212709981 - 29 -0.270706200512165 0.235203813261210 0.479731483765074 - 29 -0.087957222234095 0.326131526632174 0.381599787052801 - Velocity (bohr/fs) - 29 0.001589224986795 -0.000389005466838 -0.002772524118482 - 29 0.001086945708099 -0.005697325004624 0.000206311016745 - 29 0.000965004662317 0.000608341459743 0.000528461655785 - 29 -0.002851276564040 0.000672909393914 -0.000912620949021 - 29 -0.001974263310239 0.000521441006429 -0.000307992672035 - 29 0.001651162082142 -0.001875191248817 0.003032257808811 - 29 0.000782258917097 0.000616313077320 0.003376638427405 - 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29 -0.002660129380168 -0.001854192689626 -0.000388650873399 - 29 -0.001605934785724 0.001222284269489 0.000899789392977 - 29 -0.002046376802808 0.004189597715377 0.002948422215992 - 29 0.002103125741011 -0.001180715313263 -0.000699840564566 - 29 0.001351679446455 -0.001088213308194 -0.000344506200015 - 29 -0.000352941855329 0.000927733231781 0.002564912594152 - 29 0.000586351572223 0.003963130302507 0.000056482977113 - 29 0.000604023168798 0.001885004997109 -0.002315226939096 - 29 0.000390521006431 -0.000361277118375 0.000109194954449 - 29 -0.000710639196957 0.003606382745716 0.000104228439251 - 29 -0.001072779830260 -0.001586957040081 0.002299479298182 - 29 -0.000501524305210 -0.001591949324898 -0.000719118139843 - 29 0.001713587867134 -0.003561361045725 0.002954978677534 - 29 0.003184953540596 0.003798102303600 -0.000263286274084 - 29 -0.001778297846405 -0.000740691487926 0.001606378356588 - 29 -0.003194878931946 0.001176741068788 0.006003618483358 - 29 -0.003160627570744 -0.001594700071439 0.001015252561089 - 29 0.000556536363469 -0.000655170863476 -0.000221999786337 - 29 0.001347557458205 -0.000220365841738 0.002370705546855 - 29 0.000975781035500 0.000017789189033 -0.002661901512129 - 29 -0.002427099449083 0.000391812438796 0.004958286422854 - 29 0.002386951757739 -0.003951204187380 0.001892956561276 - 29 0.003334597172855 0.000684403223878 0.001452613096628 - 29 -0.000691713387668 0.000664724371288 0.002565115975552 - 29 0.001822921997225 -0.000986403783007 0.000591746799452 - 29 0.000936749260913 0.000131004807691 -0.004257069473110 - 29 0.000481629019414 0.000765720804690 0.002587097984456 - 29 0.003225228903416 0.000434208275534 -0.003054541174545 - 29 -0.000848469699038 -0.000570627951456 0.000372199043434 - 29 0.000044713431972 0.002518545328042 -0.000414470105894 - 29 0.002556323384179 0.003070226216024 0.000466548323112 - 29 0.001066660713015 -0.001889077891532 -0.003828576420431 - 29 0.000086802900235 0.004709333410824 -0.000390799222735 - 29 -0.001035588010944 -0.000292602294142 0.002468680220645 - 29 0.001554816723019 0.000146986049472 0.002221774585484 - 29 0.003042954336129 -0.001883913850613 0.002508338726218 - 29 0.001809423240912 0.000882905049278 -0.002617323163189 - 29 -0.002065758359879 0.000140367952978 -0.000402213105986 - 29 -0.000698174185415 -0.001520011123046 -0.000488112605877 - 29 0.002654762736376 -0.001405709676814 0.004107677413972 - 29 -0.002615961756757 0.000221550933792 0.003865168561087 - 29 -0.002216947642207 0.001491127278587 -0.002543419396778 - 29 0.000142470497078 -0.003103491547427 0.000375057084546 - 29 0.002280702686107 -0.002939038832488 -0.000671359658519 - 29 -0.002958112189007 0.001435797448029 0.001574134410047 - 29 -0.005005842070138 0.001393965920414 0.001067207459693 - 29 0.002770426238160 -0.000309169358458 -0.001331271749010 - 29 -0.001105575603480 -0.005857595292833 -0.003974385391522 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 - 29 0.1661674767E+03 -0.1678714621E+04 0.1899762575E+02 - 29 0.1662208051E+03 -0.1678758499E+04 0.1899876302E+02 - 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29 0.1661996208E+03 -0.1678478418E+04 0.1899938710E+02 - 29 0.1662264885E+03 -0.1678861215E+04 0.1899628039E+02 - 29 0.1662065293E+03 -0.1678731840E+04 0.1899966526E+02 - 29 0.1662007475E+03 -0.1678535687E+04 0.1900007819E+02 - 29 0.1661765431E+03 -0.1679057797E+04 0.1899326161E+02 - 29 0.1662604292E+03 -0.1678135683E+04 0.1900433074E+02 - 29 0.1662173273E+03 -0.1678266951E+04 0.1899947600E+02 - 29 0.1662681608E+03 -0.1678593338E+04 0.1899885031E+02 - 29 0.1662771871E+03 -0.1678023157E+04 0.1900649411E+02 - 29 0.1661676274E+03 -0.1678603265E+04 0.1899660176E+02 - 29 0.1662580099E+03 -0.1678288598E+04 0.1900161731E+02 - 29 0.1661674824E+03 -0.1678440214E+04 0.1900127227E+02 - 29 0.1661604502E+03 -0.1678534753E+04 0.1900115033E+02 - 29 0.1662850698E+03 -0.1678156194E+04 0.1900643176E+02 - 29 0.1662242847E+03 -0.1678519944E+04 0.1899725473E+02 - 29 0.1661699902E+03 -0.1678640218E+04 0.1899692131E+02 - 29 0.1662656929E+03 -0.1678565226E+04 0.1899797303E+02 - 29 0.1662605207E+03 -0.1678485201E+04 0.1900113381E+02 - 29 0.1661914263E+03 -0.1678514098E+04 0.1899677251E+02 - 29 0.1662018872E+03 -0.1678473559E+04 0.1900037514E+02 - 29 0.1661920783E+03 -0.1678484550E+04 0.1900282840E+02 - 29 0.1661866339E+03 -0.1678536629E+04 0.1899828155E+02 - 29 0.1661922317E+03 -0.1678480106E+04 0.1899830812E+02 - 29 0.1662402825E+03 -0.1678333688E+04 0.1900176530E+02 - 29 0.1661928020E+03 -0.1678700898E+04 0.1899807359E+02 - 29 0.1662129262E+03 -0.1678441575E+04 0.1900035966E+02 - 29 0.1662006406E+03 -0.1678375195E+04 0.1900134587E+02 - 29 0.1661522360E+03 -0.1678899336E+04 0.1899548813E+02 - 29 0.1662307389E+03 -0.1678059832E+04 0.1900309192E+02 - 29 0.1662323768E+03 -0.1678403900E+04 0.1899929480E+02 - 29 0.1663063473E+03 -0.1678331697E+04 0.1899998909E+02 - 29 0.1662848733E+03 -0.1678075931E+04 0.1900348391E+02 - 29 0.1662626216E+03 -0.1678294326E+04 0.1899983529E+02 - 29 0.1662086062E+03 -0.1678340505E+04 0.1900075182E+02 - 29 0.1661791957E+03 -0.1678404786E+04 0.1900032989E+02 - 29 0.1662475604E+03 -0.1678108982E+04 0.1900303427E+02 - 29 0.1662243251E+03 -0.1678246792E+04 0.1900086491E+02 - 29 0.1661655184E+03 -0.1678486050E+04 0.1899951388E+02 - 29 0.1662146358E+03 -0.1678652610E+04 0.1899857890E+02 - 29 0.1661794376E+03 -0.1678360071E+04 0.1900227844E+02 - 29 0.1662068217E+03 -0.1678422154E+04 0.1899951606E+02 - 29 0.1661946870E+03 -0.1678631155E+04 0.1899675143E+02 - 29 0.1662221043E+03 -0.1678200432E+04 0.1900496386E+02 - 29 0.1662058449E+03 -0.1678685193E+04 0.1899704669E+02 - 29 0.1662375877E+03 -0.1678338405E+04 0.1900053838E+02 - 29 0.1662134625E+03 -0.1678516250E+04 0.1899788833E+02 - 29 0.1662333831E+03 -0.1677995893E+04 0.1900530449E+02 - 29 0.1662067388E+03 -0.1678324210E+04 0.1899960908E+02 - 29 0.1661871888E+03 -0.1678469963E+04 0.1899927239E+02 - 29 0.1662239224E+03 -0.1678098888E+04 0.1900410990E+02 - 29 0.1662331805E+03 -0.1678602888E+04 0.1899821757E+02 - 29 0.1661741632E+03 -0.1678436891E+04 0.1899894302E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7000000000E+02, Etot,Ep,Ek (eV) = -0.3576775316E+06 -0.3576786008E+06 0.1069183706E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7000000000E+02 0.11488E+03 0.30000E+03 0.27261E+03 0.10000E+03 0.19082E+05 - TOTAL MOMENTUM - 0.93739E+00 -0.86709E+00 0.39289E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.7885552574E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725428E+03 -0.160844E+01 0.196504E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.160839E+01 0.725618E+03 -0.329855E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.196527E+00 -0.329827E+00 0.726780E+03 - Pressure Internal(Hartree/bohr^3) - -0.4621623584E-02 0.1024705049E-04 -0.1251979923E-05 - 0.1024705049E-04 -0.4622834285E-02 0.2101381007E-05 - -0.1251979923E-05 0.2101381007E-05 -0.4630240181E-02 - Position (normalized), move_x, move_y, move_z - 29 0.998917576622294 0.998482182291848 0.997417624835463 1 1 1 - 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29 0.002891370708820 -0.001705345345799 0.004584754349497 - 29 -0.002951548280922 0.000266467008970 0.004356986569748 - 29 -0.002394334999897 0.001503309752183 -0.002938665487875 - 29 0.000231588812191 -0.003469554040368 0.000529588511035 - 29 0.002460825452213 -0.003262839499621 -0.000892613888953 - 29 -0.003294195738755 0.001606633682659 0.001805652689970 - 29 -0.005481893769497 0.001638472337197 0.001219152063160 - 29 0.003053351811488 -0.000402237171512 -0.001570228547261 - 29 -0.001160044345642 -0.006381742388435 -0.004378088157730 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 - 29 0.1661683377E+03 -0.1678704249E+04 0.1899761180E+02 - 29 0.1662185340E+03 -0.1678748792E+04 0.1899861566E+02 - 29 0.1661785768E+03 -0.1678638061E+04 0.1899948889E+02 - 29 0.1661931255E+03 -0.1678369084E+04 0.1900233389E+02 - 29 0.1662163162E+03 -0.1678474969E+04 0.1900066241E+02 - 29 0.1662294701E+03 -0.1678210275E+04 0.1900329649E+02 - 29 0.1661767946E+03 -0.1678592432E+04 0.1900260616E+02 - 29 0.1661782606E+03 -0.1678964640E+04 0.1899352094E+02 - 29 0.1662550773E+03 -0.1678606529E+04 0.1899932277E+02 - 29 0.1661883634E+03 -0.1679054294E+04 0.1899520746E+02 - 29 0.1661977662E+03 -0.1678350917E+04 0.1900195932E+02 - 29 0.1662538926E+03 -0.1678510389E+04 0.1900093707E+02 - 29 0.1661712052E+03 -0.1678399890E+04 0.1900037830E+02 - 29 0.1662522988E+03 -0.1678244180E+04 0.1900293534E+02 - 29 0.1662403127E+03 -0.1678791718E+04 0.1899699641E+02 - 29 0.1662172843E+03 -0.1678399843E+04 0.1900200212E+02 - 29 0.1662374129E+03 -0.1678493740E+04 0.1900061092E+02 - 29 0.1661401360E+03 -0.1678606068E+04 0.1900218252E+02 - 29 0.1661933060E+03 -0.1678702218E+04 0.1899715558E+02 - 29 0.1662033748E+03 -0.1678644990E+04 0.1899664550E+02 - 29 0.1661992359E+03 -0.1678483562E+04 0.1899943131E+02 - 29 0.1662250936E+03 -0.1678860959E+04 0.1899622236E+02 - 29 0.1662069924E+03 -0.1678722046E+04 0.1899969550E+02 - 29 0.1662001207E+03 -0.1678534318E+04 0.1899996630E+02 - 29 0.1661768130E+03 -0.1679053820E+04 0.1899334609E+02 - 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29 0.1662385555E+03 -0.1678341482E+04 0.1900177373E+02 - 29 0.1661922046E+03 -0.1678683776E+04 0.1899792509E+02 - 29 0.1662116771E+03 -0.1678445831E+04 0.1900038982E+02 - 29 0.1662011708E+03 -0.1678379861E+04 0.1900143676E+02 - 29 0.1661519773E+03 -0.1678897358E+04 0.1899544967E+02 - 29 0.1662283354E+03 -0.1678076360E+04 0.1900322120E+02 - 29 0.1662315311E+03 -0.1678403143E+04 0.1899933514E+02 - 29 0.1663049566E+03 -0.1678337701E+04 0.1900004595E+02 - 29 0.1662830070E+03 -0.1678089331E+04 0.1900356417E+02 - 29 0.1662616052E+03 -0.1678295856E+04 0.1899979675E+02 - 29 0.1662112874E+03 -0.1678323135E+04 0.1900075953E+02 - 29 0.1661791173E+03 -0.1678407695E+04 0.1900036320E+02 - 29 0.1662461651E+03 -0.1678108665E+04 0.1900298788E+02 - 29 0.1662217293E+03 -0.1678253148E+04 0.1900087931E+02 - 29 0.1661664389E+03 -0.1678476042E+04 0.1899949305E+02 - 29 0.1662164656E+03 -0.1678643206E+04 0.1899858772E+02 - 29 0.1661795544E+03 -0.1678357573E+04 0.1900231834E+02 - 29 0.1662066657E+03 -0.1678411670E+04 0.1899943342E+02 - 29 0.1661954306E+03 -0.1678627132E+04 0.1899673258E+02 - 29 0.1662216008E+03 -0.1678203955E+04 0.1900501394E+02 - 29 0.1662040885E+03 -0.1678686448E+04 0.1899701076E+02 - 29 0.1662363118E+03 -0.1678335917E+04 0.1900052858E+02 - 29 0.1662114275E+03 -0.1678513133E+04 0.1899776844E+02 - 29 0.1662327829E+03 -0.1678003155E+04 0.1900536501E+02 - 29 0.1662067148E+03 -0.1678332462E+04 0.1899969866E+02 - 29 0.1661877589E+03 -0.1678452291E+04 0.1899931675E+02 - 29 0.1662222320E+03 -0.1678115516E+04 0.1900417027E+02 - 29 0.1662318441E+03 -0.1678611632E+04 0.1899828628E+02 - 29 0.1661729510E+03 -0.1678442873E+04 0.1899900960E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7100000000E+02, Etot,Ep,Ek (eV) = -0.3576773449E+06 -0.3576786600E+06 0.1315100416E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7100000000E+02 0.14131E+03 0.30000E+03 0.27076E+03 0.10000E+03 0.19224E+05 - TOTAL MOMENTUM - 0.10147E+01 -0.93811E+00 0.42516E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.8538153037E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725538E+03 -0.156342E+01 0.190489E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.156344E+01 0.725689E+03 -0.311131E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.190516E+00 -0.311113E+00 0.726855E+03 - Pressure Internal(Hartree/bohr^3) - -0.4622325797E-02 0.9960443417E-05 -0.1213669319E-05 - 0.9960443417E-05 -0.4623289922E-02 0.1982125732E-05 - -0.1213669319E-05 0.1982125732E-05 -0.4630717618E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999007278637062 0.998459102368206 0.997190532830074 1 1 1 - 29 0.156349907463733 0.170216248072393 0.985992183695535 1 1 1 - 29 0.159101883942849 0.987620852238592 0.243181855583309 1 1 1 - 29 0.006498669298449 0.167661221660700 0.261099652009156 1 1 1 - 29 0.979099150834113 0.999045381278895 0.481200694116747 1 1 1 - 29 0.164860734710261 0.154809006592523 0.503440396159232 1 1 1 - 29 0.175064774778117 0.992087242065870 0.739764892177356 1 1 1 - 29 0.001463829415681 0.160122790732449 0.733915810946865 1 1 1 - 29 0.995363568006385 0.317089230524263 0.017560845710815 1 1 1 - 29 0.151617427598232 0.484592959490910 0.020617205604209 1 1 1 - 29 0.168455579281585 0.335520757025969 0.284535031300573 1 1 1 - 29 0.006003955560610 0.510463215712428 0.264586542460608 1 1 1 - 29 0.999803325497723 0.332941412836633 0.503685148907683 1 1 1 - 29 0.163748382725839 0.500494551873937 0.529413087470407 1 1 1 - 29 0.186665676138817 0.330681444283885 0.739612920715575 1 1 1 - 29 0.991559078903038 0.489898987855967 0.764091354816045 1 1 1 - 29 0.994079040277572 0.678800406696200 0.996874798026886 1 1 1 - 29 0.163467736524735 0.828754661419834 0.996044469903105 1 1 1 - 29 0.174657464684193 0.668109292915001 0.276470165743627 1 1 1 - 29 0.998719658612321 0.824142893871288 0.265205668182074 1 1 1 - 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29 0.676637042905415 0.007822861983781 0.489725375081328 1 1 1 - 29 0.824593429766964 0.176576530652294 0.502500724686964 1 1 1 - 29 0.823626128765613 0.993671759711369 0.741401966046798 1 1 1 - 29 0.678192571031782 0.180157206702007 0.752641384875997 1 1 1 - 29 0.679750923842095 0.334669260089632 0.995465144939587 1 1 1 - 29 0.847212434579258 0.499426957025247 0.022330515049579 1 1 1 - 29 0.819469151769188 0.323152261265219 0.255722287770356 1 1 1 - 29 0.661006716313373 0.506635147625604 0.239505703772410 1 1 1 - 29 0.663286058725969 0.346930349897654 0.512011944827335 1 1 1 - 29 0.835941953171194 0.495519144722790 0.477708838447973 1 1 1 - 29 0.834564304359388 0.340016332714544 0.756800677292978 1 1 1 - 29 0.669558710806243 0.511032191395145 0.743016867229519 1 1 1 - 29 0.673931903460980 0.665108795998699 0.991744107567992 1 1 1 - 29 0.830059829890916 0.843406984235323 0.015163040936395 1 1 1 - 29 0.828321675760891 0.672602026303982 0.240630370385438 1 1 1 - 29 0.665526343009485 0.837344326002313 0.266152558291917 1 1 1 - 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29 0.006003955560610 0.510463215712429 0.264586542460607 1 1 1 - 29 -0.000196674502277 0.332941412836634 0.503685148907682 1 1 1 - 29 0.163748382725839 0.500494551873938 0.529413087470407 1 1 1 - 29 0.186665676138818 0.330681444283886 0.739612920715575 1 1 1 - 29 -0.008440921096962 0.489898987855966 0.764091354816045 1 1 1 - 29 -0.005920959722427 0.678800406696199 -0.003125201973112 1 1 1 - 29 0.163467736524736 0.828754661419834 -0.003955530096895 1 1 1 - 29 0.174657464684192 0.668109292915001 0.276470165743627 1 1 1 - 29 -0.001280341387680 0.824142893871288 0.265205668182073 1 1 1 - 29 -0.001666202340530 0.659959618040076 0.521934108997518 1 1 1 - 29 0.181198068271468 0.829260996311772 0.507998353558431 1 1 1 - 29 0.156631210552136 0.653512490310408 0.771277727796775 1 1 1 - 29 -0.000055955565857 0.849185878459594 0.728597703447724 1 1 1 - 29 0.334731043656381 0.011122903268549 0.015944602669294 1 1 1 - 29 0.505912299686267 0.159712096805826 -0.027195253936340 1 1 1 - 29 0.505537995061872 0.001838621046341 0.241124388966687 1 1 1 - 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29 -0.103220272383723 0.249209130028405 0.331218849220492 - Velocity (bohr/fs) - 29 0.001937311900615 -0.000506848161648 -0.003236681263402 - 29 0.001670833149736 -0.007080655398190 0.000457271962882 - 29 0.001225494509054 0.001113315121260 0.000912525900418 - 29 -0.003631067638381 0.000594173183244 -0.001207702263868 - 29 -0.001914171899425 0.000762122913692 -0.000232447260548 - 29 0.001957768387496 -0.002082318932744 0.003615901061943 - 29 0.000897549543026 0.000979979980444 0.004322973350342 - 29 -0.004418502017449 -0.003363934301733 0.001656410743715 - 29 -0.001929807147114 0.001791399291582 0.001596859785794 - 29 0.001941577661205 -0.000661493323514 -0.000960069696766 - 29 -0.002700428417167 0.000409348278615 0.001292244135682 - 29 0.000407646476142 -0.000454618741526 0.002544450557851 - 29 -0.001663836441684 -0.001034074558794 -0.001073579846152 - 29 0.003447467791919 0.001903387082180 0.001365751362002 - 29 -0.001500551327953 -0.004959597571299 0.001926637314243 - 29 0.002864523106132 0.001930614600674 0.002993661020380 - 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29 0.001054495260668 0.000778048230077 0.003378971609887 - 29 0.004296551445341 0.000656996679538 -0.003659163751036 - 29 -0.001321748290037 -0.000877384862572 0.000627433897275 - 29 0.000343695525126 0.002764679248669 -0.000582400421807 - 29 0.003293132727424 0.003843314026106 0.000692792710107 - 29 0.000867505607083 -0.002662176241685 -0.004643623868891 - 29 -0.000202030858351 0.005694322792790 -0.000316448595687 - 29 -0.001568010458323 -0.000427861680930 0.002671371364385 - 29 0.002222989535673 0.000383834205381 0.002440195829999 - 29 0.003851208425651 -0.002524851453128 0.003264920235852 - 29 0.002125333958127 0.000785686978797 -0.003314566780376 - 29 -0.002565426203777 0.000363103521378 -0.000002889723795 - 29 -0.000695318639185 -0.001909577295277 -0.000717665894926 - 29 0.003168101028724 -0.002040235941382 0.005131658002576 - 29 -0.003330967882415 0.000316927716716 0.004918663274635 - 29 -0.002600570609606 0.001525266694783 -0.003383774033064 - 29 0.000330312022536 -0.003884467575539 0.000702068002749 - 29 0.002669606462571 -0.003632251388533 -0.001139112731203 - 29 -0.003678651401801 0.001798136472318 0.002069660262722 - 29 -0.006028882057058 0.001913420041143 0.001390854553347 - 29 0.003377677762402 -0.000506410362076 -0.001835535823563 - 29 -0.001225682608856 -0.006985928339956 -0.004840504370709 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459062E+06 - 29 0.1661695443E+03 -0.1678707014E+04 0.1899772239E+02 - 29 0.1662164119E+03 -0.1678755035E+04 0.1899859811E+02 - 29 0.1661782760E+03 -0.1678639958E+04 0.1899946142E+02 - 29 0.1661922998E+03 -0.1678376643E+04 0.1900239368E+02 - 29 0.1662159659E+03 -0.1678493134E+04 0.1900080261E+02 - 29 0.1662268384E+03 -0.1678225211E+04 0.1900333624E+02 - 29 0.1661778294E+03 -0.1678580258E+04 0.1900264619E+02 - 29 0.1661778552E+03 -0.1678949269E+04 0.1899350770E+02 - 29 0.1662528666E+03 -0.1678595335E+04 0.1899918716E+02 - 29 0.1661881755E+03 -0.1679011296E+04 0.1899503554E+02 - 29 0.1661965298E+03 -0.1678364172E+04 0.1900197669E+02 - 29 0.1662531203E+03 -0.1678517300E+04 0.1900094789E+02 - 29 0.1661707473E+03 -0.1678405987E+04 0.1900042075E+02 - 29 0.1662512887E+03 -0.1678255664E+04 0.1900294422E+02 - 29 0.1662388187E+03 -0.1678791796E+04 0.1899694740E+02 - 29 0.1662145750E+03 -0.1678400345E+04 0.1900191146E+02 - 29 0.1662359527E+03 -0.1678496741E+04 0.1900061550E+02 - 29 0.1661408690E+03 -0.1678599093E+04 0.1900222156E+02 - 29 0.1661934828E+03 -0.1678693701E+04 0.1899715129E+02 - 29 0.1662011671E+03 -0.1678650181E+04 0.1899658198E+02 - 29 0.1661988053E+03 -0.1678484363E+04 0.1899940544E+02 - 29 0.1662236475E+03 -0.1678865241E+04 0.1899621188E+02 - 29 0.1662072900E+03 -0.1678698734E+04 0.1899968841E+02 - 29 0.1661991045E+03 -0.1678521275E+04 0.1899981616E+02 - 29 0.1661769809E+03 -0.1679041633E+04 0.1899339607E+02 - 29 0.1662574790E+03 -0.1678150879E+04 0.1900430213E+02 - 29 0.1662124167E+03 -0.1678311100E+04 0.1899958477E+02 - 29 0.1662665418E+03 -0.1678589053E+04 0.1899888257E+02 - 29 0.1662765496E+03 -0.1678031621E+04 0.1900649913E+02 - 29 0.1661694465E+03 -0.1678588525E+04 0.1899675300E+02 - 29 0.1662529648E+03 -0.1678277169E+04 0.1900140486E+02 - 29 0.1661710136E+03 -0.1678417120E+04 0.1900136585E+02 - 29 0.1661612429E+03 -0.1678527414E+04 0.1900114160E+02 - 29 0.1662805434E+03 -0.1678169452E+04 0.1900642872E+02 - 29 0.1662197928E+03 -0.1678520844E+04 0.1899710269E+02 - 29 0.1661680085E+03 -0.1678661804E+04 0.1899704535E+02 - 29 0.1662609420E+03 -0.1678576731E+04 0.1899806616E+02 - 29 0.1662535545E+03 -0.1678510078E+04 0.1900109348E+02 - 29 0.1661900435E+03 -0.1678522887E+04 0.1899668746E+02 - 29 0.1662038260E+03 -0.1678478031E+04 0.1900036997E+02 - 29 0.1661912642E+03 -0.1678470335E+04 0.1900278352E+02 - 29 0.1661844775E+03 -0.1678557478E+04 0.1899833448E+02 - 29 0.1661927280E+03 -0.1678481539E+04 0.1899842021E+02 - 29 0.1662364670E+03 -0.1678345013E+04 0.1900175104E+02 - 29 0.1661919570E+03 -0.1678684066E+04 0.1899794586E+02 - 29 0.1662106674E+03 -0.1678463694E+04 0.1900050115E+02 - 29 0.1662018056E+03 -0.1678384805E+04 0.1900153028E+02 - 29 0.1661515460E+03 -0.1678887413E+04 0.1899540679E+02 - 29 0.1662254949E+03 -0.1678084621E+04 0.1900322892E+02 - 29 0.1662311863E+03 -0.1678422214E+04 0.1899951670E+02 - 29 0.1663029505E+03 -0.1678329760E+04 0.1899994914E+02 - 29 0.1662808161E+03 -0.1678099311E+04 0.1900353612E+02 - 29 0.1662604022E+03 -0.1678293909E+04 0.1899972742E+02 - 29 0.1662145640E+03 -0.1678320855E+04 0.1900090015E+02 - 29 0.1661788588E+03 -0.1678397939E+04 0.1900034804E+02 - 29 0.1662445185E+03 -0.1678105214E+04 0.1900292219E+02 - 29 0.1662192484E+03 -0.1678271521E+04 0.1900092390E+02 - 29 0.1661675794E+03 -0.1678468799E+04 0.1899950434E+02 - 29 0.1662180989E+03 -0.1678621208E+04 0.1899853502E+02 - 29 0.1661794424E+03 -0.1678342062E+04 0.1900230254E+02 - 29 0.1662068396E+03 -0.1678415061E+04 0.1899948358E+02 - 29 0.1661963247E+03 -0.1678631523E+04 0.1899677513E+02 - 29 0.1662210035E+03 -0.1678207092E+04 0.1900505204E+02 - 29 0.1662021061E+03 -0.1678687252E+04 0.1899697075E+02 - 29 0.1662348522E+03 -0.1678327910E+04 0.1900046383E+02 - 29 0.1662092190E+03 -0.1678511482E+04 0.1899765610E+02 - 29 0.1662321671E+03 -0.1678008363E+04 0.1900536481E+02 - 29 0.1662063517E+03 -0.1678328708E+04 0.1899965737E+02 - 29 0.1661885279E+03 -0.1678438091E+04 0.1899941961E+02 - 29 0.1662197430E+03 -0.1678105304E+04 0.1900403718E+02 - 29 0.1662302474E+03 -0.1678615658E+04 0.1899829122E+02 - 29 0.1661719005E+03 -0.1678448290E+04 0.1899906607E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7200000000E+02, Etot,Ep,Ek (eV) = -0.3576770946E+06 -0.3576787260E+06 0.1631379610E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7200000000E+02 0.17529E+03 0.30000E+03 0.26943E+03 0.10000E+03 0.19399E+05 - TOTAL MOMENTUM - 0.11058E+01 -0.10217E+01 0.46310E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9051000025E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725698E+03 -0.150705E+01 0.202500E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.150706E+01 0.725793E+03 -0.296160E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.202473E+00 -0.296185E+00 0.726972E+03 - Pressure Internal(Hartree/bohr^3) - -0.4623344846E-02 0.9601279140E-05 -0.1290018721E-05 - 0.9601279140E-05 -0.4623950032E-02 0.1886881833E-05 - -0.1290018721E-05 0.1886881833E-05 -0.4631461744E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999106618249634 0.998432724379954 0.996943874976429 1 1 1 - 29 0.156439276672967 0.169851631773484 0.986030727991743 1 1 1 - 29 0.159165236139329 0.987681954359008 0.243256483129932 1 1 1 - 29 0.006310787131818 0.167689225407581 0.261005221901325 1 1 1 - 29 0.979006265848967 0.999085775678412 0.481185096479078 1 1 1 - 29 0.164960520531517 0.154704373155460 0.503717217115105 1 1 1 - 29 0.175110241541847 0.992139971894963 0.740100858470954 1 1 1 - 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29 0.001381087009963 0.001407598477764 0.001141169691215 - 29 -0.004100644295769 0.000552820253353 -0.001383369468815 - 29 -0.001897531239235 0.000900543144108 -0.000192620364350 - 29 0.002145499624964 -0.002218977930912 0.003973924667719 - 29 0.000972621541315 0.001193836031380 0.004895847533693 - 29 -0.004944064438937 -0.003649503482912 0.001933992021055 - 29 -0.002121306562493 0.002213909892102 0.001616189386536 - 29 0.002310025439128 -0.000606460699713 -0.001180337821814 - 29 -0.002930111602160 0.000418552150859 0.001197877752167 - 29 0.000433745942992 -0.000591841126574 0.002751084869665 - 29 -0.001847731352748 -0.001120429973023 -0.001116087050140 - 29 0.003878334730685 0.002051825441182 0.001301823323535 - 29 -0.001930592995858 -0.005524314483775 0.002226355067222 - 29 0.003253527698373 0.002206415295194 0.003220772343299 - 29 -0.000726859522799 -0.001288977638224 0.003722348075277 - 29 0.002636111943148 0.002816261088488 0.000729780426341 - 29 -0.000179380739619 0.000635825546727 0.001003015429043 - 29 0.004342263756607 -0.002547596261060 -0.000295058357037 - 29 0.001116939282201 0.001211690607111 0.002728088567014 - 29 -0.000342470437568 -0.001950555267517 0.006860279987063 - 29 0.004956309431166 -0.000565215579737 0.003295918468586 - 29 0.002283113162542 -0.001875040782096 0.002665900401350 - 29 -0.003664821225940 -0.002874333048713 -0.001070011720998 - 29 -0.002243908189950 0.001780696271307 0.001926290496375 - 29 -0.002859785475438 0.005387472822119 0.004197412018753 - 29 0.003022683135470 -0.001265951672802 -0.001596998828981 - 29 0.001369051376664 -0.002187960553032 -0.000173233891806 - 29 -0.000637513205592 0.001020475780835 0.003605063169728 - 29 0.000368933236088 0.005565847962238 0.000849772067314 - 29 0.000370362923195 0.002791045703631 -0.002823631623458 - 29 0.000498243909813 -0.000025761047547 -0.000150537270585 - 29 -0.000957494328237 0.005237521416882 -0.000148917700403 - 29 -0.001599099178750 -0.001960362201527 0.003806144889605 - 29 -0.000655301518976 -0.002365514422006 -0.000996064649177 - 29 0.001832198327063 -0.004788906080369 0.003917226608066 - 29 0.004536079878070 0.005356778260552 -0.000270261092780 - 29 -0.002363261004576 -0.000928253745810 0.001312333831096 - 29 -0.004244894181500 0.001877973027132 0.007042401234077 - 29 -0.004348684619993 -0.002512470007490 0.000678765605851 - 29 0.000579631786688 -0.000652874350116 -0.000474762024825 - 29 0.001686279494428 -0.000253506035229 0.002550177592446 - 29 0.001503221995335 -0.000355444640413 -0.003806406221809 - 29 -0.003408328612471 0.000950262267933 0.005995061924585 - 29 0.003013226019196 -0.005388697307127 0.002424801745732 - 29 0.004547455925345 0.000986706162119 0.001442662306732 - 29 -0.001457698697278 0.000975352950110 0.003044726842100 - 29 0.002479917161885 -0.001456510865672 0.001181102560589 - 29 0.000986187315969 0.000666983508871 -0.005745532312166 - 29 0.001387285627597 0.000792256533972 0.003850921738495 - 29 0.004937183796298 0.000789758369728 -0.004033046896877 - 29 -0.001599129984940 -0.001056952118093 0.000775469416442 - 29 0.000513645013074 0.002925061076938 -0.000683783278553 - 29 0.003734549080117 0.004308523627089 0.000823923936702 - 29 0.000758334396021 -0.003118011396318 -0.005139546088347 - 29 -0.000366928684964 0.006298419997794 -0.000279456950667 - 29 -0.001879531184752 -0.000507839588744 0.002808905919438 - 29 0.002620419706612 0.000520208542006 0.002580781173790 - 29 0.004335431705537 -0.002909310382707 0.003720536236285 - 29 0.002317936588875 0.000738923185820 -0.003733817910683 - 29 -0.002866917871588 0.000495295498619 0.000226363186377 - 29 -0.000696203299749 -0.002142826154906 -0.000852362942009 - 29 0.003488466205346 -0.002415706315152 0.005756159584850 - 29 -0.003758984218926 0.000373789162880 0.005558690645503 - 29 -0.002837702718698 0.001556240909807 -0.003885292788612 - 29 0.000440781021477 -0.004353809817040 0.000896106431019 - 29 0.002909305318410 -0.004051916916574 -0.001415355163568 - 29 -0.004116591239720 0.002012268248154 0.002370705967675 - 29 -0.006652886561396 0.002223249752720 0.001584872035940 - 29 0.003747416815525 -0.000623835134709 -0.002130578823291 - 29 -0.001302755106370 -0.007677046991024 -0.005366873806926 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459066E+06 - 29 0.1661710103E+03 -0.1678712778E+04 0.1899782868E+02 - 29 0.1662141812E+03 -0.1678772848E+04 0.1899866785E+02 - 29 0.1661776849E+03 -0.1678633055E+04 0.1899936767E+02 - 29 0.1661910801E+03 -0.1678373343E+04 0.1900237420E+02 - 29 0.1662151959E+03 -0.1678498693E+04 0.1900083675E+02 - 29 0.1662240307E+03 -0.1678241937E+04 0.1900334808E+02 - 29 0.1661790138E+03 -0.1678572271E+04 0.1900270473E+02 - 29 0.1661775477E+03 -0.1678940906E+04 0.1899357466E+02 - 29 0.1662508738E+03 -0.1678614861E+04 0.1899929647E+02 - 29 0.1661887267E+03 -0.1679009162E+04 0.1899522046E+02 - 29 0.1661953215E+03 -0.1678386079E+04 0.1900202970E+02 - 29 0.1662519668E+03 -0.1678520469E+04 0.1900090663E+02 - 29 0.1661701964E+03 -0.1678410169E+04 0.1900042749E+02 - 29 0.1662497355E+03 -0.1678257065E+04 0.1900292816E+02 - 29 0.1662373170E+03 -0.1678805323E+04 0.1899699373E+02 - 29 0.1662116082E+03 -0.1678399685E+04 0.1900181700E+02 - 29 0.1662345455E+03 -0.1678514185E+04 0.1900070587E+02 - 29 0.1661418162E+03 -0.1678600188E+04 0.1900229647E+02 - 29 0.1661941132E+03 -0.1678704607E+04 0.1899728323E+02 - 29 0.1661989471E+03 -0.1678663204E+04 0.1899655156E+02 - 29 0.1661981775E+03 -0.1678481867E+04 0.1899936674E+02 - 29 0.1662218047E+03 -0.1678863474E+04 0.1899616769E+02 - 29 0.1662077430E+03 -0.1678690883E+04 0.1899986975E+02 - 29 0.1661983699E+03 -0.1678535616E+04 0.1899989688E+02 - 29 0.1661772285E+03 -0.1679030850E+04 0.1899348018E+02 - 29 0.1662555123E+03 -0.1678150098E+04 0.1900420316E+02 - 29 0.1662089422E+03 -0.1678297334E+04 0.1899929671E+02 - 29 0.1662656121E+03 -0.1678598362E+04 0.1899897789E+02 - 29 0.1662756714E+03 -0.1678029509E+04 0.1900643839E+02 - 29 0.1661705274E+03 -0.1678579313E+04 0.1899685886E+02 - 29 0.1662501623E+03 -0.1678279794E+04 0.1900133897E+02 - 29 0.1661735057E+03 -0.1678422288E+04 0.1900156070E+02 - 29 0.1661616391E+03 -0.1678523151E+04 0.1900117396E+02 - 29 0.1662774114E+03 -0.1678157981E+04 0.1900626955E+02 - 29 0.1662171224E+03 -0.1678523322E+04 0.1899706595E+02 - 29 0.1661668542E+03 -0.1678670003E+04 0.1899702816E+02 - 29 0.1662583207E+03 -0.1678587280E+04 0.1899810764E+02 - 29 0.1662493379E+03 -0.1678514096E+04 0.1900093764E+02 - 29 0.1661890103E+03 -0.1678516409E+04 0.1899656614E+02 - 29 0.1662049099E+03 -0.1678473430E+04 0.1900047203E+02 - 29 0.1661911051E+03 -0.1678471949E+04 0.1900285888E+02 - 29 0.1661833192E+03 -0.1678564348E+04 0.1899827386E+02 - 29 0.1661928189E+03 -0.1678477830E+04 0.1899842655E+02 - 29 0.1662341168E+03 -0.1678342238E+04 0.1900165339E+02 - 29 0.1661921217E+03 -0.1678702242E+04 0.1899813926E+02 - 29 0.1662091654E+03 -0.1678460736E+04 0.1900040222E+02 - 29 0.1662018600E+03 -0.1678361716E+04 0.1900141891E+02 - 29 0.1661513965E+03 -0.1678895351E+04 0.1899550996E+02 - 29 0.1662220861E+03 -0.1678075076E+04 0.1900306791E+02 - 29 0.1662300472E+03 -0.1678410615E+04 0.1899945560E+02 - 29 0.1663005470E+03 -0.1678321221E+04 0.1899985652E+02 - 29 0.1662779780E+03 -0.1678092847E+04 0.1900335343E+02 - 29 0.1662592611E+03 -0.1678305776E+04 0.1899973720E+02 - 29 0.1662183265E+03 -0.1678326455E+04 0.1900108592E+02 - 29 0.1661788000E+03 -0.1678392217E+04 0.1900037088E+02 - 29 0.1662430698E+03 -0.1678117804E+04 0.1900296417E+02 - 29 0.1662161758E+03 -0.1678271222E+04 0.1900081287E+02 - 29 0.1661687606E+03 -0.1678458340E+04 0.1899951230E+02 - 29 0.1662201102E+03 -0.1678607245E+04 0.1899858220E+02 - 29 0.1661793670E+03 -0.1678326357E+04 0.1900229108E+02 - 29 0.1662071166E+03 -0.1678422455E+04 0.1899957085E+02 - 29 0.1661972363E+03 -0.1678634756E+04 0.1899681670E+02 - 29 0.1662200754E+03 -0.1678200082E+04 0.1900498657E+02 - 29 0.1662000145E+03 -0.1678685445E+04 0.1899690774E+02 - 29 0.1662333616E+03 -0.1678324203E+04 0.1900041702E+02 - 29 0.1662073308E+03 -0.1678534172E+04 0.1899771713E+02 - 29 0.1662312101E+03 -0.1678008369E+04 0.1900531676E+02 - 29 0.1662056889E+03 -0.1678313852E+04 0.1899955696E+02 - 29 0.1661896013E+03 -0.1678430503E+04 0.1899958488E+02 - 29 0.1662171974E+03 -0.1678102712E+04 0.1900393092E+02 - 29 0.1662280956E+03 -0.1678603728E+04 0.1899815538E+02 - 29 0.1661704201E+03 -0.1678433985E+04 0.1899898827E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7300000000E+02, Etot,Ep,Ek (eV) = -0.3576767632E+06 -0.3576787978E+06 0.2034509134E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7300000000E+02 0.21861E+03 0.30000E+03 0.26874E+03 0.10000E+03 0.19618E+05 - TOTAL MOMENTUM - 0.12111E+01 -0.11183E+01 0.50700E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9385717205E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725891E+03 -0.144908E+01 0.171886E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.144905E+01 0.725944E+03 -0.321178E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.171864E+00 -0.321196E+00 0.727238E+03 - Pressure Internal(Hartree/bohr^3) - -0.4624574385E-02 0.9231844175E-05 -0.1094999888E-05 - 0.9231844175E-05 -0.4624914608E-02 0.2046249109E-05 - -0.1094999888E-05 0.2046249109E-05 -0.4633153525E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999216884950992 0.998402523886390 0.996674800803998 1 1 1 - 29 0.156546113154380 0.169443541816197 0.986080596586528 1 1 1 - 29 0.159236602501197 0.987758156866244 0.243348829207551 1 1 1 - 29 0.006098670685877 0.167715146682816 0.260897240206904 1 1 1 - 29 0.978914055564136 0.999133225037637 0.481172510297472 1 1 1 - 29 0.165070018132903 0.154592555705864 0.504021852720287 1 1 1 - 29 0.175159649446345 0.992203695169760 0.740481242613869 1 1 1 - 29 0.000981559125113 0.159766798789610 0.734198788719142 1 1 1 - 29 0.995156644503483 0.317305187047513 0.017797323249089 1 1 1 - 29 0.151842759742161 0.484533802094909 0.020444500978898 1 1 1 - 29 0.168169760641633 0.335561584824617 0.284710302332758 1 1 1 - 29 0.006046265442397 0.510405484387198 0.264989075593779 1 1 1 - 29 0.999623087973033 0.332832120149346 0.503521845324380 1 1 1 - 29 0.164126696083318 0.500694697819432 0.529603567606820 1 1 1 - 29 0.186477355849593 0.330142573323729 0.739938676453118 1 1 1 - 29 0.991876445265844 0.490114213316450 0.764562611663435 1 1 1 - 29 0.994008138541239 0.678674672974926 0.997419444413488 1 1 1 - 29 0.163724876877272 0.829029374476316 0.996151249888260 1 1 1 - 29 0.174639966934621 0.668171314714061 0.276616924917699 1 1 1 - 29 0.999143226069722 0.823894387808261 0.265162495844413 1 1 1 - 29 0.998442749846243 0.660077812774060 0.522333277358538 1 1 1 - 29 0.181164661887008 0.829070728796602 0.509002135749261 1 1 1 - 29 0.157114675284250 0.653457356182357 0.771759979872117 1 1 1 - 29 0.000166751411752 0.849002977028195 0.728987772563043 1 1 1 - 29 0.334373557539575 0.010842525564797 0.015788040734279 1 1 1 - 29 0.505693416969801 0.159885795372822 0.973086596964536 1 1 1 - 29 0.505259036405641 0.002364143744407 0.241738545741620 1 1 1 - 29 0.326556548792140 0.163741272720504 0.270906642161321 1 1 1 - 29 0.344986363744759 0.008547741837781 0.494436611090117 1 1 1 - 29 0.511109762692373 0.176136621992455 0.496036300620078 1 1 1 - 29 0.514209056349421 0.997035002344798 0.721985602055508 1 1 1 - 29 0.343486261107982 0.158290242977239 0.742568190326853 1 1 1 - 29 0.327843375952241 0.316376267095027 0.018884091294809 1 1 1 - 29 0.501014788028826 0.495717060953026 0.016440240105924 1 1 1 - 29 0.505031652194033 0.327708881913559 0.226413235518575 1 1 1 - 29 0.331311618374489 0.502025582528773 0.257928365307585 1 1 1 - 29 0.347304088869718 0.335455698779207 0.501463763880279 1 1 1 - 29 0.495489993960941 0.493307684081244 0.506834289720263 1 1 1 - 29 0.501895359927971 0.337243112430840 0.775009341565513 1 1 1 - 29 0.332909438810382 0.495177554866991 0.797020943448188 1 1 1 - 29 0.336898819997350 0.675370961311971 0.029293373240737 1 1 1 - 29 0.507296708172506 0.829563648630228 0.016607325829930 1 1 1 - 29 0.498027752879729 0.667054164911977 0.274203792754288 1 1 1 - 29 0.334160607066471 0.842606952307138 0.261865029249163 1 1 1 - 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29 0.1661974329E+03 -0.1678481504E+04 0.1899942761E+02 - 29 0.1662199328E+03 -0.1678868115E+04 0.1899615246E+02 - 29 0.1662082572E+03 -0.1678685997E+04 0.1900011149E+02 - 29 0.1661974683E+03 -0.1678548784E+04 0.1899995297E+02 - 29 0.1661777584E+03 -0.1679032119E+04 0.1899367624E+02 - 29 0.1662535797E+03 -0.1678163853E+04 0.1900423676E+02 - 29 0.1662055487E+03 -0.1678304066E+04 0.1899920414E+02 - 29 0.1662643382E+03 -0.1678594705E+04 0.1899896874E+02 - 29 0.1662746122E+03 -0.1678033397E+04 0.1900641214E+02 - 29 0.1661717330E+03 -0.1678566744E+04 0.1899691220E+02 - 29 0.1662470487E+03 -0.1678286165E+04 0.1900132686E+02 - 29 0.1661757077E+03 -0.1678404500E+04 0.1900158352E+02 - 29 0.1661621713E+03 -0.1678519456E+04 0.1900125767E+02 - 29 0.1662740392E+03 -0.1678155143E+04 0.1900616304E+02 - 29 0.1662142807E+03 -0.1678535028E+04 0.1899713204E+02 - 29 0.1661653971E+03 -0.1678662919E+04 0.1899683527E+02 - 29 0.1662551677E+03 -0.1678585516E+04 0.1899802163E+02 - 29 0.1662446317E+03 -0.1678514496E+04 0.1900071581E+02 - 29 0.1661883010E+03 -0.1678532380E+04 0.1899660126E+02 - 29 0.1662060345E+03 -0.1678470992E+04 0.1900056525E+02 - 29 0.1661907784E+03 -0.1678465688E+04 0.1900287906E+02 - 29 0.1661819039E+03 -0.1678564108E+04 0.1899814227E+02 - 29 0.1661928258E+03 -0.1678466223E+04 0.1899836012E+02 - 29 0.1662317712E+03 -0.1678348552E+04 0.1900157062E+02 - 29 0.1661918039E+03 -0.1678699458E+04 0.1899815629E+02 - 29 0.1662073528E+03 -0.1678450564E+04 0.1900020769E+02 - 29 0.1662022651E+03 -0.1678350818E+04 0.1900140269E+02 - 29 0.1661511226E+03 -0.1678898085E+04 0.1899557386E+02 - 29 0.1662188574E+03 -0.1678086652E+04 0.1900308675E+02 - 29 0.1662284687E+03 -0.1678390209E+04 0.1899928294E+02 - 29 0.1662982813E+03 -0.1678335067E+04 0.1899999668E+02 - 29 0.1662749587E+03 -0.1678099927E+04 0.1900330808E+02 - 29 0.1662576394E+03 -0.1678314869E+04 0.1899971845E+02 - 29 0.1662215642E+03 -0.1678299519E+04 0.1900100688E+02 - 29 0.1661790090E+03 -0.1678395074E+04 0.1900042526E+02 - 29 0.1662415508E+03 -0.1678136049E+04 0.1900303300E+02 - 29 0.1662127252E+03 -0.1678271215E+04 0.1900074295E+02 - 29 0.1661701094E+03 -0.1678451843E+04 0.1899959017E+02 - 29 0.1662227953E+03 -0.1678609851E+04 0.1899877226E+02 - 29 0.1661795830E+03 -0.1678323157E+04 0.1900233099E+02 - 29 0.1662071954E+03 -0.1678420288E+04 0.1899954514E+02 - 29 0.1661980406E+03 -0.1678630625E+04 0.1899679507E+02 - 29 0.1662190536E+03 -0.1678198276E+04 0.1900492614E+02 - 29 0.1661977710E+03 -0.1678686738E+04 0.1899685515E+02 - 29 0.1662317099E+03 -0.1678327327E+04 0.1900042803E+02 - 29 0.1662049221E+03 -0.1678545820E+04 0.1899771529E+02 - 29 0.1662301481E+03 -0.1678011565E+04 0.1900533348E+02 - 29 0.1662053388E+03 -0.1678318447E+04 0.1899966037E+02 - 29 0.1661905680E+03 -0.1678415768E+04 0.1899968710E+02 - 29 0.1662149244E+03 -0.1678118701E+04 0.1900396392E+02 - 29 0.1662258747E+03 -0.1678599143E+04 0.1899809061E+02 - 29 0.1661692127E+03 -0.1678429864E+04 0.1899897960E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7400000000E+02, Etot,Ep,Ek (eV) = -0.3576763354E+06 -0.3576788769E+06 0.2541524035E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7400000000E+02 0.27308E+03 0.30000E+03 0.26879E+03 0.10000E+03 0.19891E+05 - TOTAL MOMENTUM - 0.13309E+01 -0.12281E+01 0.55693E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9496401012E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.725964E+03 -0.139753E+01 0.130239E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.139754E+01 0.725999E+03 -0.309008E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.130244E+00 -0.308997E+00 0.727343E+03 - Pressure Internal(Hartree/bohr^3) - -0.4625040159E-02 0.8903537804E-05 -0.8297541328E-06 - 0.8903537804E-05 -0.4625263414E-02 0.1968624053E-05 - -0.8297541328E-06 0.1968624053E-05 -0.4633826176E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999339387518833 0.998367939474450 0.996380464545531 1 1 1 - 29 0.156672320240152 0.168986546966075 0.986143150978641 1 1 1 - 29 0.159316906067007 0.987851169379197 0.243461125399313 1 1 1 - 29 0.005859400958958 0.167738783903001 0.260774107162725 1 1 1 - 29 0.978822313685566 0.999188387510328 0.481163202920138 1 1 1 - 29 0.165190401921255 0.154472456818354 0.504357707526397 1 1 1 - 29 0.175213580495372 0.992279679549777 0.740911551737255 1 1 1 - 29 0.000696356913781 0.159564533486067 0.734374823783342 1 1 1 - 29 0.995037285248765 0.317448060476305 0.017918736942534 1 1 1 - 29 0.151985893402903 0.484508313458851 0.020331313460676 1 1 1 - 29 0.168007456258453 0.335582646858181 0.284787366340840 1 1 1 - 29 0.006069839139608 0.510365322680364 0.265217024374595 1 1 1 - 29 0.999517565518725 0.332770228071713 0.503434960646238 1 1 1 - 29 0.164352061827673 0.500807120892915 0.529692088810449 1 1 1 - 29 0.186347547797904 0.329825616283525 0.740139160743058 1 1 1 - 29 0.992067634244101 0.490244711263523 0.764827594622069 1 1 1 - 29 0.993972774733987 0.678593127838074 0.997742248306984 1 1 1 - 29 0.163877357266070 0.829192432626678 0.996216343813711 1 1 1 - 29 0.174624142628967 0.668205113860452 0.276685959676591 1 1 1 - 29 0.999391149300022 0.823755402974722 0.265127947844781 1 1 1 - 29 0.998506594719318 0.660154139780956 0.522552636447864 1 1 1 - 29 0.181137313765420 0.828964143218599 0.509588474418831 1 1 1 - 29 0.157406457497207 0.653438489938156 0.772036182563458 1 1 1 - 29 0.000296146462126 0.848878886186289 0.729235054995389 1 1 1 - 29 0.334162982495407 0.010670411848728 0.015678536576363 1 1 1 - 29 0.505563931025120 0.159989922378738 0.973274670559720 1 1 1 - 29 0.505094227851126 0.002665672641503 0.242104496210692 1 1 1 - 29 0.326732817010326 0.163676136793450 0.270749102987193 1 1 1 - 29 0.345054707404462 0.008406925404086 0.494431591208473 1 1 1 - 29 0.511070650570324 0.176190017677553 0.496348970946624 1 1 1 - 29 0.514221342209268 0.997356878570910 0.722083451110780 1 1 1 - 29 0.343497968232080 0.158454552611342 0.742336646615094 1 1 1 - 29 0.327870849136630 0.316384423694630 0.018862096187583 1 1 1 - 29 0.500960591320680 0.496023788939052 0.016419534676494 1 1 1 - 29 0.504937287385754 0.327601226940295 0.226761519729049 1 1 1 - 29 0.331274800911059 0.501885628578617 0.257843350062047 1 1 1 - 29 0.347398461738925 0.335183378951990 0.501796653251684 1 1 1 - 29 0.495753854083767 0.493618193788951 0.506814347578211 1 1 1 - 29 0.501761468385861 0.337192168447256 0.775094125184949 1 1 1 - 29 0.332668587002391 0.495290761891677 0.797590268195837 1 1 1 - 29 0.336649023190851 0.675219833584206 0.029329445731323 1 1 1 - 29 0.507326163175577 0.829531692633077 0.016561639114266 1 1 1 - 29 0.498120611246411 0.667040421810094 0.274400695577157 1 1 1 - 29 0.334250376411367 0.842578471436482 0.261532932247394 1 1 1 - 29 0.337363585595721 0.654636804146132 0.535231479238992 1 1 1 - 29 0.501798402158102 0.833643605857513 0.502135506749007 1 1 1 - 29 0.497315837384500 0.660817415349416 0.774077508064941 1 1 1 - 29 0.348007121511732 0.834488525839067 0.769006800174033 1 1 1 - 29 0.662540332861307 0.001776376386063 0.981227933004915 1 1 1 - 29 0.838249786442193 0.157372985241809 0.998028329156833 1 1 1 - 29 0.819696057571053 0.008754904772784 0.235754452025409 1 1 1 - 29 0.654819018074766 0.164971045415822 0.237495842332057 1 1 1 - 29 0.676380067950275 0.007653354364606 0.489913825210222 1 1 1 - 29 0.824682437370055 0.177018262732298 0.502337805880266 1 1 1 - 29 0.824209373156882 0.994340962229481 0.741598956595893 1 1 1 - 29 0.678294598507413 0.179663184261909 0.751450914414331 1 1 1 - 29 0.679683662511291 0.335641724836022 0.995408028113549 1 1 1 - 29 0.846911672859366 0.499346020567446 0.022964941557438 1 1 1 - 29 0.819885766540733 0.323239611571965 0.256306618982005 1 1 1 - 29 0.661681379158364 0.506177296876560 0.240379502638133 1 1 1 - 29 0.663641303648379 0.347034905624865 0.511139935265674 1 1 1 - 29 0.835497273719920 0.495602735958980 0.477787045463284 1 1 1 - 29 0.834462358641618 0.339683380317659 0.756596901403206 1 1 1 - 29 0.670096413218326 0.510647518107809 0.744359139740852 1 1 1 - 29 0.673346244329796 0.665168283165476 0.993044908893755 1 1 1 - 29 0.829624620396459 0.843637526911827 0.014247623898460 1 1 1 - 29 0.828395431787495 0.671925857301791 0.240851457731490 1 1 1 - 29 0.665972196810218 0.836716324437325 0.265807297138830 1 1 1 - 29 0.671226621169848 0.661593171050556 0.496153315950616 1 1 1 - 29 0.831675712614498 0.822733905646740 0.497944983321066 1 1 1 - 29 0.834721541527162 0.673032419923038 0.763371256542049 1 1 1 - 29 0.663611381585905 0.828040048949000 0.751425194566998 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 -0.000660612481167 -0.001632060525550 -0.003619535454469 1 1 1 - 29 0.156672320240151 0.168986546966075 -0.013856849021358 1 1 1 - 29 0.159316906067006 -0.012148830620803 0.243461125399314 1 1 1 - 29 0.005859400958957 0.167738783903002 0.260774107162725 1 1 1 - 29 -0.021177686314435 -0.000811612489672 0.481163202920138 1 1 1 - 29 0.165190401921254 0.154472456818353 0.504357707526397 1 1 1 - 29 0.175213580495372 -0.007720320450222 0.740911551737255 1 1 1 - 29 0.000696356913782 0.159564533486067 0.734374823783343 1 1 1 - 29 -0.004962714751235 0.317448060476304 0.017918736942535 1 1 1 - 29 0.151985893402903 0.484508313458851 0.020331313460676 1 1 1 - 29 0.168007456258453 0.335582646858181 0.284787366340840 1 1 1 - 29 0.006069839139608 0.510365322680365 0.265217024374595 1 1 1 - 29 -0.000482434481276 0.332770228071714 0.503434960646238 1 1 1 - 29 0.164352061827673 0.500807120892915 0.529692088810450 1 1 1 - 29 0.186347547797905 0.329825616283526 0.740139160743058 1 1 1 - 29 -0.007932365755899 0.490244711263522 0.764827594622070 1 1 1 - 29 -0.006027225266012 0.678593127838073 -0.002257751693014 1 1 1 - 29 0.163877357266071 0.829192432626679 -0.003783656186290 1 1 1 - 29 0.174624142628967 0.668205113860452 0.276685959676592 1 1 1 - 29 -0.000608850699979 0.823755402974722 0.265127947844781 1 1 1 - 29 -0.001493405280681 0.660154139780957 0.522552636447864 1 1 1 - 29 0.181137313765420 0.828964143218599 0.509588474418830 1 1 1 - 29 0.157406457497206 0.653438489938155 0.772036182563458 1 1 1 - 29 0.000296146462125 0.848878886186289 0.729235054995389 1 1 1 - 29 0.334162982495406 0.010670411848727 0.015678536576363 1 1 1 - 29 0.505563931025120 0.159989922378737 -0.026725329440279 1 1 1 - 29 0.505094227851126 0.002665672641502 0.242104496210692 1 1 1 - 29 0.326732817010325 0.163676136793450 0.270749102987194 1 1 1 - 29 0.345054707404462 0.008406925404087 0.494431591208473 1 1 1 - 29 0.511070650570323 0.176190017677553 0.496348970946625 1 1 1 - 29 0.514221342209268 -0.002643121429091 0.722083451110780 1 1 1 - 29 0.343497968232079 0.158454552611343 0.742336646615094 1 1 1 - 29 0.327870849136630 0.316384423694629 0.018862096187582 1 1 1 - 29 0.500960591320681 0.496023788939053 0.016419534676495 1 1 1 - 29 0.504937287385754 0.327601226940295 0.226761519729049 1 1 1 - 29 0.331274800911059 0.501885628578617 0.257843350062046 1 1 1 - 29 0.347398461738924 0.335183378951989 0.501796653251683 1 1 1 - 29 0.495753854083768 0.493618193788951 0.506814347578211 1 1 1 - 29 0.501761468385861 0.337192168447256 0.775094125184948 1 1 1 - 29 0.332668587002391 0.495290761891676 0.797590268195836 1 1 1 - 29 0.336649023190852 0.675219833584206 0.029329445731323 1 1 1 - 29 0.507326163175576 0.829531692633077 0.016561639114266 1 1 1 - 29 0.498120611246411 0.667040421810094 0.274400695577158 1 1 1 - 29 0.334250376411366 0.842578471436482 0.261532932247394 1 1 1 - 29 0.337363585595720 0.654636804146131 0.535231479238992 1 1 1 - 29 0.501798402158102 0.833643605857513 0.502135506749007 1 1 1 - 29 0.497315837384500 0.660817415349417 0.774077508064941 1 1 1 - 29 0.348007121511731 0.834488525839067 0.769006800174032 1 1 1 - 29 0.662540332861306 0.001776376386064 -0.018772066995085 1 1 1 - 29 0.838249786442193 0.157372985241808 -0.001971670843168 1 1 1 - 29 0.819696057571054 0.008754904772784 0.235754452025409 1 1 1 - 29 0.654819018074765 0.164971045415822 0.237495842332057 1 1 1 - 29 0.676380067950276 0.007653354364607 0.489913825210222 1 1 1 - 29 0.824682437370056 0.177018262732298 0.502337805880266 1 1 1 - 29 0.824209373156882 -0.005659037770518 0.741598956595893 1 1 1 - 29 0.678294598507414 0.179663184261909 0.751450914414329 1 1 1 - 29 0.679683662511292 0.335641724836022 -0.004591971886451 1 1 1 - 29 0.846911672859366 0.499346020567446 0.022964941557438 1 1 1 - 29 0.819885766540734 0.323239611571965 0.256306618982005 1 1 1 - 29 0.661681379158364 0.506177296876560 0.240379502638134 1 1 1 - 29 0.663641303648379 0.347034905624866 0.511139935265675 1 1 1 - 29 0.835497273719920 0.495602735958980 0.477787045463284 1 1 1 - 29 0.834462358641617 0.339683380317659 0.756596901403207 1 1 1 - 29 0.670096413218326 0.510647518107809 0.744359139740851 1 1 1 - 29 0.673346244329796 0.665168283165476 -0.006955091106244 1 1 1 - 29 0.829624620396459 0.843637526911827 0.014247623898460 1 1 1 - 29 0.828395431787495 0.671925857301791 0.240851457731490 1 1 1 - 29 0.665972196810217 0.836716324437325 0.265807297138830 1 1 1 - 29 0.671226621169849 0.661593171050556 0.496153315950615 1 1 1 - 29 0.831675712614498 0.822733905646740 0.497944983321066 1 1 1 - 29 0.834721541527162 0.673032419923038 0.763371256542049 1 1 1 - 29 0.663611381585904 0.828040048948999 0.751425194566998 1 1 1 - Force (-force, eV/Angstrom) - 29 -0.094034313171209 0.103439264296741 -0.055499939560580 - 29 -0.597893595415737 0.608253158086362 -0.362614816990206 - 29 -0.129545616674074 -0.639825785979958 -0.509048679485307 - 29 0.432824433514502 0.333196610820922 0.208510362789626 - 29 -0.650035300417272 -0.197225076515832 -0.206497603258604 - 29 -0.006659530801942 -0.180415816503679 -0.054584640322590 - 29 0.017285213558873 -0.413853832200355 -0.580814411032463 - 29 0.375877815234655 -0.090380278016064 -0.405466301665302 - 29 0.009023909150082 -0.842909165270521 0.423980792103859 - 29 -0.609640709683734 -0.369181598912683 0.399459740113856 - 29 -0.084813472994410 0.119250544550087 0.687766142504479 - 29 0.024289874637590 0.314075526016437 0.080127807308872 - 29 0.089981157983875 -0.042717441707089 -0.219032579247292 - 29 -0.374064777713930 0.126187510310356 0.602535072567625 - 29 0.987036480352794 0.346746548100661 -0.408639904228202 - 29 -0.405442321885487 -0.305712354731357 0.154145952387704 - 29 -0.247989493486563 0.420647230072155 -0.311943078829213 - 29 -0.220985969866153 -0.243520903976385 -0.126251177526424 - 29 0.250626476757638 0.078932481713341 0.438350937596493 - 29 -0.207335885201737 -0.162015866627995 0.273192648433367 - 29 -0.068500506937024 -0.383194865886157 0.280929263875763 - 29 0.354286674266554 -0.114948546360169 -0.319446038392681 - 29 -0.642673259245727 -0.583025889024454 -0.009600511161164 - 29 -0.062305430794623 0.857799737670928 -0.697731864477419 - 29 0.236176488369313 0.505956765864950 0.592984711751749 - 29 0.168695963027908 -0.191307858568586 -0.792219397052168 - 29 0.196101658110959 0.004199706089607 -0.396084768638576 - 29 -0.312311621243253 -0.257750512309736 0.695866362764165 - 29 0.371789014873783 0.836750423564904 -0.292519784346511 - 29 0.129173083366757 0.162204749513131 -0.288690634050392 - 29 0.365248174681318 -0.449993593280627 -0.796525010677952 - 29 0.398650210218736 -0.354066049011266 -0.176310903666210 - 29 0.027006167640486 -0.422153997911104 0.270083265455942 - 29 0.013808542899621 -0.606629085851953 0.214596779541691 - 29 0.215491109108860 -0.100228471363070 -0.856480446890310 - 29 0.002126103202379 0.347378625309765 0.018779426695858 - 29 0.364310628965706 0.172843964719534 -0.117891809564030 - 29 -0.444037943429659 -0.476848892005402 -0.092743674513069 - 29 0.067769005911421 -0.060892415522241 0.754176753376542 - 29 0.147815621720421 -0.356048107368976 0.641406877075699 - 29 0.283363909646847 0.470310763474431 0.618612648112862 - 29 0.133865185059166 -0.215762186378179 0.162295797734830 - 29 0.084000167189196 -0.012674787747805 0.521291366196209 - 29 -0.251371467890203 0.387875779590088 0.361484689189287 - 29 0.265033783388855 -0.435709720951091 0.335238322547696 - 29 0.083344529699178 0.306351519099942 -0.020214952700868 - 29 -0.240762868189239 -0.096087591448039 0.433756586161512 - 29 0.532970330984714 -0.127738424983374 0.230878653061577 - 29 -0.115088387384042 0.203904272180657 -0.414690600543028 - 29 0.235857951186762 -0.504907067913538 0.269052010049389 - 29 -0.787932590024306 0.193914982724998 -0.502887044376770 - 29 -0.804827016876370 -0.248875118490834 0.119289442543862 - 29 0.513191346670670 0.323965486413185 -0.290823072742142 - 29 -0.449671850636423 0.339365791443097 0.168948202991669 - 29 -0.438181212083883 -0.333553542825725 -0.208275692343070 - 29 0.660886483625171 0.678528280369036 0.194717799679642 - 29 0.494479609290775 -0.244666386420269 -0.209063790167143 - 29 0.539528722014898 0.131016664238974 0.375727699822794 - 29 -0.650250182924036 -0.336701020544389 0.311893969209270 - 29 -0.391306926756684 0.507108443518923 -0.512908814663194 - 29 0.040856872636673 0.396016689188658 0.354567382272042 - 29 0.194883798058573 -0.352813292404831 -0.798056306695461 - 29 -0.232103563927083 0.169033426605908 0.219965934454434 - 29 -0.110512674599672 0.618668553932931 -0.513901303141514 - 29 0.371026474633830 -0.094935409722698 -0.634878373400948 - 29 -0.025782786254444 0.383217903647634 0.616615219325792 - 29 -0.279461097136151 0.329742151721769 -0.455780049619747 - 29 0.043995635296095 0.257613022184766 0.590184288498085 - 29 0.318092011673064 -0.115478889585832 -0.386048676935750 - 29 0.175043094780006 -0.445933849326312 -0.208948005493035 - 29 -0.173544554753005 0.248976661087506 0.383964546258254 - 29 -0.131632040118075 0.099535472703733 0.225470447633901 - Velocity (bohr/fs) - 29 0.002652914320114 -0.000760534022468 -0.004218401269384 - 29 0.002808556068187 -0.009935430368675 0.000952883118174 - 29 0.001749274568642 0.002099842230182 0.001689232399364 - 29 -0.005219127931053 0.000459000860112 -0.001799613449503 - 29 -0.001878312347506 0.001217911926899 -0.000102573071190 - 29 0.002594122544559 -0.002559825627776 0.004831190649744 - 29 0.001159096769918 0.001699033663392 0.006266794695789 - 29 -0.006199961936796 -0.004343279452808 0.002588949401263 - 29 -0.002572409540979 0.003204438112224 0.001679715610554 - 29 0.003174930253608 -0.000493464439331 -0.001685535936631 - 29 -0.003483341494140 0.000435735014875 0.001003134029496 - 29 0.000504131575497 -0.000912378021194 0.003261350318214 - 29 -0.002286545044498 -0.001326752595336 -0.001214719147393 - 29 0.004910785033350 0.002402648058791 0.001180492378408 - 29 -0.002944699261711 -0.006879589946657 0.002940525214588 - 29 0.004179325550329 0.002857001742795 0.003782030259821 - 29 -0.000724422771007 -0.001819837422357 0.004682515272828 - 29 0.003317759600197 0.003549001399939 0.000953772285447 - 29 -0.000378588783423 0.000716167050753 0.000925375544689 - 29 0.005371585946897 -0.002969406969511 -0.000537242540014 - 29 0.001385558058594 0.001701798973569 0.003107773626528 - 29 -0.000642420614524 -0.002278597597311 0.008468081846665 - 29 0.006381858196448 -0.000318625692088 0.003967797315853 - 29 0.002796605368971 -0.002802094318804 0.003656076707895 - 29 -0.004571430792255 -0.003783566167940 -0.001661772669249 - 29 -0.002814577997413 0.002271738946053 0.002820043323297 - 29 -0.003579567969141 0.006494433771966 0.005314778490597 - 29 0.003843907019745 -0.001364258109057 -0.002367056221169 - 29 0.001416188134127 -0.003159202465739 -0.000028054644299 - 29 -0.000861936556113 0.001125750385748 0.004533494122734 - 29 0.000209662883652 0.007001092931929 0.001525040413360 - 29 0.000192168726964 0.003592599023031 -0.003298496364933 - 29 0.000587719378403 0.000239242647836 -0.000356511251560 - 29 -0.001169499657388 0.006698371118090 -0.000329638843228 - 29 -0.002065097136491 -0.002303848624102 0.005130388116946 - 29 -0.000793384500544 -0.003066960164746 -0.001223670843756 - 29 0.001977994535592 -0.005891907455641 0.004798135616281 - 29 0.005750503890334 0.006760295560046 -0.000272414551707 - 29 -0.002894284211311 -0.001088189964852 0.001103993288890 - 29 -0.005210304929627 0.002492124545442 0.008079121902124 - 29 -0.005423387933323 -0.003326152976742 0.000424893257256 - 29 0.000614323385405 -0.000655868135850 -0.000680504739285 - 29 0.001987565976903 -0.000294124592303 0.002749113851379 - 29 0.001971509809384 -0.000671876622586 -0.004823424436539 - 29 -0.004282323699594 0.001424200592818 0.007007734302532 - 29 0.003586566302789 -0.006692710050719 0.002930421536463 - 29 0.005640139277101 0.001252941493040 0.001466566229739 - 29 -0.002102736931120 0.001256046563666 0.003520958155787 - 29 0.003067471211609 -0.001882373446969 0.001687463293461 - 29 0.001043674582919 0.001122688942597 -0.007099527834968 - 29 0.002168640271791 0.000833423745583 0.004966485256081 - 29 0.006460475955849 0.001106515867763 -0.004936250981692 - 29 -0.002252561273256 -0.001479199789881 0.001120584010196 - 29 0.000905696213323 0.003317972575778 -0.000928249223288 - 29 0.004782381591922 0.005412190736426 0.001128990153443 - 29 0.000504846434086 -0.004192130107995 -0.006325762051489 - 29 -0.000752292509837 0.007750104591638 -0.000201558265678 - 29 -0.002610541732209 -0.000696071908282 0.003152008066127 - 29 0.003566002316139 0.000839200989797 0.002921562246135 - 29 0.005481963656630 -0.003825688557144 0.004807740731546 - 29 0.002775606011078 0.000639962575878 -0.004730303977157 - 29 -0.003584048341683 0.000813000807075 0.000767578084724 - 29 -0.000698176992768 -0.002694946089129 -0.001168434193840 - 29 0.004269125737262 -0.003303352152398 0.007258121013194 - 29 -0.004772945149515 0.000510276070716 0.007095708590578 - 29 -0.003408230817463 0.001638381043862 -0.005074819275984 - 29 0.000704648635562 -0.005466524223430 0.001360615909319 - 29 0.003484323176392 -0.005052446909748 -0.002072990586075 - 29 -0.005164897761135 0.002510892532986 0.003095653646213 - 29 -0.008142344031471 0.002960920156460 0.002044904801264 - 29 0.004630898673044 -0.000905304634769 -0.002819258696948 - 29 -0.001489848303762 -0.009329709285089 -0.006621961261232 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459057E+06 - 29 0.1661735112E+03 -0.1678682114E+04 0.1899771471E+02 - 29 0.1662085799E+03 -0.1678774182E+04 0.1899849286E+02 - 29 0.1661770549E+03 -0.1678656244E+04 0.1899948776E+02 - 29 0.1661886082E+03 -0.1678369268E+04 0.1900238017E+02 - 29 0.1662127181E+03 -0.1678484090E+04 0.1900079397E+02 - 29 0.1662169877E+03 -0.1678246822E+04 0.1900308953E+02 - 29 0.1661821706E+03 -0.1678556924E+04 0.1900282135E+02 - 29 0.1661775527E+03 -0.1678940159E+04 0.1899381387E+02 - 29 0.1662454545E+03 -0.1678626840E+04 0.1899919995E+02 - 29 0.1661905039E+03 -0.1679020578E+04 0.1899580031E+02 - 29 0.1661919057E+03 -0.1678395495E+04 0.1900190777E+02 - 29 0.1662489071E+03 -0.1678521114E+04 0.1900069669E+02 - 29 0.1661687850E+03 -0.1678406134E+04 0.1900031423E+02 - 29 0.1662467275E+03 -0.1678286460E+04 0.1900305443E+02 - 29 0.1662330458E+03 -0.1678809498E+04 0.1899682550E+02 - 29 0.1662051206E+03 -0.1678418841E+04 0.1900175584E+02 - 29 0.1662301358E+03 -0.1678504060E+04 0.1900050582E+02 - 29 0.1661433666E+03 -0.1678562714E+04 0.1900216188E+02 - 29 0.1661946929E+03 -0.1678692979E+04 0.1899724166E+02 - 29 0.1661937957E+03 -0.1678678413E+04 0.1899638960E+02 - 29 0.1661968104E+03 -0.1678485524E+04 0.1899947499E+02 - 29 0.1662182541E+03 -0.1678890897E+04 0.1899622555E+02 - 29 0.1662085764E+03 -0.1678657074E+04 0.1900006026E+02 - 29 0.1661961832E+03 -0.1678541731E+04 0.1899976827E+02 - 29 0.1661781273E+03 -0.1679015086E+04 0.1899374956E+02 - 29 0.1662513007E+03 -0.1678174194E+04 0.1900421588E+02 - 29 0.1662023204E+03 -0.1678327436E+04 0.1899928196E+02 - 29 0.1662623664E+03 -0.1678572968E+04 0.1899886670E+02 - 29 0.1662734729E+03 -0.1678044663E+04 0.1900642609E+02 - 29 0.1661736014E+03 -0.1678562893E+04 0.1899708360E+02 - 29 0.1662441164E+03 -0.1678307198E+04 0.1900138879E+02 - 29 0.1661777708E+03 -0.1678360606E+04 0.1900147235E+02 - 29 0.1661629395E+03 -0.1678520106E+04 0.1900130765E+02 - 29 0.1662706262E+03 -0.1678173036E+04 0.1900617897E+02 - 29 0.1662109875E+03 -0.1678537259E+04 0.1899706296E+02 - 29 0.1661637316E+03 -0.1678662084E+04 0.1899682063E+02 - 29 0.1662515403E+03 -0.1678571323E+04 0.1899796814E+02 - 29 0.1662398454E+03 -0.1678532934E+04 0.1900069334E+02 - 29 0.1661876218E+03 -0.1678555541E+04 0.1899666965E+02 - 29 0.1662072723E+03 -0.1678458040E+04 0.1900045821E+02 - 29 0.1661903681E+03 -0.1678458300E+04 0.1900284743E+02 - 29 0.1661804221E+03 -0.1678573536E+04 0.1899815425E+02 - 29 0.1661935691E+03 -0.1678481739E+04 0.1899855962E+02 - 29 0.1662291674E+03 -0.1678365270E+04 0.1900159628E+02 - 29 0.1661915833E+03 -0.1678700095E+04 0.1899813247E+02 - 29 0.1662054027E+03 -0.1678448123E+04 0.1900020352E+02 - 29 0.1662035475E+03 -0.1678377165E+04 0.1900166105E+02 - 29 0.1661504183E+03 -0.1678880964E+04 0.1899547272E+02 - 29 0.1662158033E+03 -0.1678115059E+04 0.1900327215E+02 - 29 0.1662270960E+03 -0.1678380170E+04 0.1899929946E+02 - 29 0.1662957304E+03 -0.1678348087E+04 0.1900010726E+02 - 29 0.1662715110E+03 -0.1678102055E+04 0.1900325367E+02 - 29 0.1662557710E+03 -0.1678316029E+04 0.1899965282E+02 - 29 0.1662251176E+03 -0.1678263969E+04 0.1900095426E+02 - 29 0.1661793272E+03 -0.1678393261E+04 0.1900047880E+02 - 29 0.1662384475E+03 -0.1678094443E+04 0.1900269873E+02 - 29 0.1662091592E+03 -0.1678278181E+04 0.1900072045E+02 - 29 0.1661722960E+03 -0.1678467954E+04 0.1899979672E+02 - 29 0.1662256154E+03 -0.1678601453E+04 0.1899885398E+02 - 29 0.1661800007E+03 -0.1678323311E+04 0.1900242633E+02 - 29 0.1662072264E+03 -0.1678412601E+04 0.1899948411E+02 - 29 0.1661989553E+03 -0.1678622640E+04 0.1899676427E+02 - 29 0.1662179149E+03 -0.1678197037E+04 0.1900494967E+02 - 29 0.1661954357E+03 -0.1678706816E+04 0.1899693176E+02 - 29 0.1662296326E+03 -0.1678323699E+04 0.1900040801E+02 - 29 0.1662021296E+03 -0.1678545506E+04 0.1899758942E+02 - 29 0.1662289441E+03 -0.1678013302E+04 0.1900532343E+02 - 29 0.1662052398E+03 -0.1678325379E+04 0.1899977747E+02 - 29 0.1661916304E+03 -0.1678390413E+04 0.1899979037E+02 - 29 0.1662121415E+03 -0.1678120178E+04 0.1900393377E+02 - 29 0.1662239535E+03 -0.1678614283E+04 0.1899821351E+02 - 29 0.1661681365E+03 -0.1678422877E+04 0.1899903162E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7500000000E+02, Etot,Ep,Ek (eV) = -0.3576757952E+06 -0.3576789618E+06 0.3166520089E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7500000000E+02 0.34024E+03 0.30000E+03 0.26975E+03 0.10000E+03 0.20231E+05 - TOTAL MOMENTUM - 0.14642E+01 -0.13500E+01 0.61245E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.9330919418E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726084E+03 -0.131964E+01 0.112074E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.131963E+01 0.726063E+03 -0.301931E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.112093E+00 -0.301938E+00 0.727459E+03 - Pressure Internal(Hartree/bohr^3) - -0.4625805549E-02 0.8407256342E-05 -0.7140720676E-06 - 0.8407256342E-05 -0.4625673528E-02 0.1923590631E-05 - -0.7140720676E-06 0.1923590631E-05 -0.4634565011E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999475404450913 0.998328411852816 0.996058192695873 1 1 1 - 29 0.156819799531940 0.168475360344621 0.986219880504591 1 1 1 - 29 0.159407064691884 0.987962780950462 0.243595746067148 1 1 1 - 29 0.005590080441355 0.167759875105412 0.260634188834218 1 1 1 - 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29 -0.001287834677847 0.007543848301281 -0.000423288864973 - 29 -0.002333881780088 -0.002500446020821 0.005896084854899 - 29 -0.000872187804802 -0.003476668645394 -0.001347979915876 - 29 0.002064591082407 -0.006525334516793 0.005308543798872 - 29 0.006453364662942 0.007573005012436 -0.000270523225194 - 29 -0.003200999042826 -0.001175849727273 0.000986353646617 - 29 -0.005770750988851 0.002845273876445 0.008687504549459 - 29 -0.006045469295764 -0.003797350888540 0.000281338953421 - 29 0.000635121761285 -0.000654585610232 -0.000795480743317 - 29 0.002157174168925 -0.000320758202591 0.002863082028484 - 29 0.002242310020245 -0.000855436350837 -0.005408491735349 - 29 -0.004784272090733 0.001695849645115 0.007603095573052 - 29 0.003915205908470 -0.007447250722192 0.003228224452822 - 29 0.006269971652942 0.001405270746861 0.001480779991581 - 29 -0.002469380221312 0.001419172875070 0.003801196623862 - 29 0.003404848359420 -0.002130842378256 0.001979252822740 - 29 0.001075193370633 0.001386071770935 -0.007882907786683 - 29 0.002621383612037 0.000857345441266 0.005608522170234 - 29 0.007342987448929 0.001291859887889 -0.005461477350567 - 29 -0.002630284810301 -0.001723063255988 0.001318626593825 - 29 0.001129878505497 0.003543140849249 -0.001071910855405 - 29 0.005386960293983 0.006046548011802 0.001302358596880 - 29 0.000353369807978 -0.004810332083089 -0.007009376679310 - 29 -0.000976507236805 0.008590633393243 -0.000159310595255 - 29 -0.003031328329904 -0.000804265361032 0.003350574584453 - 29 0.004116313572663 0.001023883213094 0.003115194490272 - 29 0.006140210821889 -0.004358029052684 0.005438570126450 - 29 0.003036699489946 0.000583723022502 -0.005304800116374 - 29 -0.003996569431276 0.001001440352930 0.001086714116863 - 29 -0.000696018875039 -0.003011892527025 -0.001350112527289 - 29 0.004726955226876 -0.003817220705386 0.008133420148138 - 29 -0.005355524446613 0.000589652585126 0.007992081759810 - 29 -0.003737030801918 0.001684011872586 -0.005763072992661 - 29 0.000859901987559 -0.006105131546905 0.001634797592690 - 29 0.003815095986711 -0.005629429094025 -0.002457731812794 - 29 -0.005771781070111 0.002791816670207 0.003520185920711 - 29 -0.008998574898727 0.003389184201806 0.002309986759024 - 29 0.005140631315577 -0.001071108955303 -0.003211930180957 - 29 -0.001596933512752 -0.010280663731660 -0.007343484234360 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 - 29 0.1661754135E+03 -0.1678683587E+04 0.1899782707E+02 - 29 0.1662049637E+03 -0.1678747126E+04 0.1899821935E+02 - 29 0.1661763551E+03 -0.1678658074E+04 0.1899943327E+02 - 29 0.1661875330E+03 -0.1678388215E+04 0.1900252157E+02 - 29 0.1662117450E+03 -0.1678496968E+04 0.1900093000E+02 - 29 0.1662128531E+03 -0.1678252132E+04 0.1900298997E+02 - 29 0.1661838145E+03 -0.1678532482E+04 0.1900280489E+02 - 29 0.1661773022E+03 -0.1678922023E+04 0.1899381384E+02 - 29 0.1662422916E+03 -0.1678629802E+04 0.1899909838E+02 - 29 0.1661906104E+03 -0.1678970604E+04 0.1899566755E+02 - 29 0.1661899509E+03 -0.1678407446E+04 0.1900188253E+02 - 29 0.1662469908E+03 -0.1678516422E+04 0.1900058463E+02 - 29 0.1661685975E+03 -0.1678430393E+04 0.1900045168E+02 - 29 0.1662438880E+03 -0.1678263615E+04 0.1900279542E+02 - 29 0.1662302669E+03 -0.1678804035E+04 0.1899671106E+02 - 29 0.1662013104E+03 -0.1678424862E+04 0.1900165586E+02 - 29 0.1662277578E+03 -0.1678510934E+04 0.1900050759E+02 - 29 0.1661446924E+03 -0.1678561784E+04 0.1900222828E+02 - 29 0.1661949907E+03 -0.1678688313E+04 0.1899727427E+02 - 29 0.1661912032E+03 -0.1678701837E+04 0.1899642510E+02 - 29 0.1661965405E+03 -0.1678503372E+04 0.1899959508E+02 - 29 0.1662155764E+03 -0.1678871366E+04 0.1899603715E+02 - 29 0.1662092143E+03 -0.1678638398E+04 0.1900011963E+02 - 29 0.1661945457E+03 -0.1678533929E+04 0.1899961596E+02 - 29 0.1661784966E+03 -0.1678994902E+04 0.1899381555E+02 - 29 0.1662484882E+03 -0.1678180698E+04 0.1900411885E+02 - 29 0.1661986697E+03 -0.1678347139E+04 0.1899925403E+02 - 29 0.1662608293E+03 -0.1678585624E+04 0.1899897564E+02 - 29 0.1662718095E+03 -0.1678052221E+04 0.1900638172E+02 - 29 0.1661754905E+03 -0.1678552222E+04 0.1899722720E+02 - 29 0.1662406478E+03 -0.1678326061E+04 0.1900137510E+02 - 29 0.1661813842E+03 -0.1678368336E+04 0.1900172437E+02 - 29 0.1661636586E+03 -0.1678519535E+04 0.1900134071E+02 - 29 0.1662663235E+03 -0.1678171057E+04 0.1900604521E+02 - 29 0.1662075644E+03 -0.1678552050E+04 0.1899705941E+02 - 29 0.1661625831E+03 -0.1678689296E+04 0.1899699390E+02 - 29 0.1662480578E+03 -0.1678581825E+04 0.1899808039E+02 - 29 0.1662348588E+03 -0.1678560564E+04 0.1900066686E+02 - 29 0.1661860703E+03 -0.1678549510E+04 0.1899652366E+02 - 29 0.1662094751E+03 -0.1678467223E+04 0.1900053841E+02 - 29 0.1661897747E+03 -0.1678445004E+04 0.1900279352E+02 - 29 0.1661789084E+03 -0.1678585359E+04 0.1899815611E+02 - 29 0.1661941647E+03 -0.1678488510E+04 0.1899867636E+02 - 29 0.1662262044E+03 -0.1678376388E+04 0.1900158954E+02 - 29 0.1661911181E+03 -0.1678686051E+04 0.1899804278E+02 - 29 0.1662039999E+03 -0.1678468825E+04 0.1900030920E+02 - 29 0.1662042176E+03 -0.1678370425E+04 0.1900167706E+02 - 29 0.1661500424E+03 -0.1678878109E+04 0.1899548211E+02 - 29 0.1662118228E+03 -0.1678124837E+04 0.1900329510E+02 - 29 0.1662263075E+03 -0.1678398755E+04 0.1899951813E+02 - 29 0.1662919741E+03 -0.1678330560E+04 0.1899995251E+02 - 29 0.1662676351E+03 -0.1678110756E+04 0.1900320472E+02 - 29 0.1662536363E+03 -0.1678325999E+04 0.1899962943E+02 - 29 0.1662301036E+03 -0.1678274102E+04 0.1900121686E+02 - 29 0.1661794709E+03 -0.1678381975E+04 0.1900047809E+02 - 29 0.1662361282E+03 -0.1678099636E+04 0.1900268332E+02 - 29 0.1662056503E+03 -0.1678294827E+04 0.1900076212E+02 - 29 0.1661737887E+03 -0.1678443921E+04 0.1899971915E+02 - 29 0.1662281189E+03 -0.1678569954E+04 0.1899877797E+02 - 29 0.1661802815E+03 -0.1678309753E+04 0.1900244338E+02 - 29 0.1662073330E+03 -0.1678407841E+04 0.1899947261E+02 - 29 0.1661999978E+03 -0.1678618846E+04 0.1899676712E+02 - 29 0.1662165435E+03 -0.1678196887E+04 0.1900494242E+02 - 29 0.1661924517E+03 -0.1678702907E+04 0.1899684278E+02 - 29 0.1662273971E+03 -0.1678319554E+04 0.1900035497E+02 - 29 0.1661991939E+03 -0.1678553741E+04 0.1899751201E+02 - 29 0.1662279654E+03 -0.1678026076E+04 0.1900534082E+02 - 29 0.1662047678E+03 -0.1678324176E+04 0.1899976915E+02 - 29 0.1661931164E+03 -0.1678367965E+04 0.1899990906E+02 - 29 0.1662093675E+03 -0.1678129055E+04 0.1900389880E+02 - 29 0.1662218581E+03 -0.1678630549E+04 0.1899829774E+02 - 29 0.1661676610E+03 -0.1678427396E+04 0.1899913613E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7600000000E+02, Etot,Ep,Ek (eV) = -0.3576751363E+06 -0.3576790504E+06 0.3914115464E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7600000000E+02 0.42057E+03 0.30000E+03 0.27173E+03 0.10000E+03 0.20652E+05 - TOTAL MOMENTUM - 0.16082E+01 -0.14817E+01 0.67236E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.8835099774E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726292E+03 -0.123502E+01 0.100225E+00 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.123504E+01 0.726208E+03 -0.298503E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.100261E+00 -0.298513E+00 0.727656E+03 - Pressure Internal(Hartree/bohr^3) - -0.4627132218E-02 0.7868267194E-05 -0.6386368626E-06 - 0.7868267194E-05 -0.4626592996E-02 0.1901764472E-05 - -0.6386368626E-06 0.1901764472E-05 -0.4635817080E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999626016741892 0.998283369843983 0.995705833765687 1 1 1 - 29 0.156990374332921 0.167905383720118 0.986312294268488 1 1 1 - 29 0.159507864866734 0.988094712526038 0.243755013395894 1 1 1 - 29 0.005288151843996 0.167778058753592 0.260476073469357 1 1 1 - 29 0.978640406092165 0.999324315196506 0.481155887254349 1 1 1 - 29 0.165468134010900 0.154203743799603 0.505135539896161 1 1 1 - 29 0.175337199556690 0.992473672804264 0.741943271820439 1 1 1 - 29 0.000021866523247 0.159102410340766 0.734808209483222 1 1 1 - 29 0.994761940747594 0.317815695131823 0.018169803820692 1 1 1 - 29 0.152343485202217 0.484466216250622 0.020043506117254 1 1 1 - 29 0.167637186824209 0.335625611127982 0.284918379330035 1 1 1 - 29 0.006123152901653 0.510258433825665 0.265737288883871 1 1 1 - 29 0.999270307277396 0.332629554103674 0.503249890396845 1 1 1 - 29 0.164888669177218 0.501060318599943 0.529855391125447 1 1 1 - 29 0.186003236310855 0.329079137802229 0.740629281178414 1 1 1 - 29 0.992526793219298 0.490559366810611 0.765428127411437 1 1 1 - 29 0.993902640602430 0.678386021834362 0.998507752719915 1 1 1 - 29 0.164238935488464 0.829579408155816 0.996375248042070 1 1 1 - 29 0.174576361128971 0.668279444112044 0.276815489080732 1 1 1 - 29 0.999971990204658 0.823442353471252 0.265030050675536 1 1 1 - 29 0.998657031041891 0.660347518470524 0.523039359717467 1 1 1 - 29 0.181058312051585 0.828723628969275 0.510962147950707 1 1 1 - 29 0.158108362682367 0.653421643323537 0.772674037282857 1 1 1 - 29 0.000597166517865 0.848553835187942 0.729852658437122 1 1 1 - 29 0.333666901293170 0.010250579224973 0.015385528896227 1 1 1 - 29 0.505257833835002 0.160238567390557 0.973762339236786 1 1 1 - 29 0.504705585365181 0.003360586180275 0.242974958719335 1 1 1 - 29 0.327153294421195 0.163537689490731 0.270338571902089 1 1 1 - 29 0.345195367386301 0.008044097465195 0.494440150366989 1 1 1 - 29 0.510974876725271 0.176305789147967 0.497089202694693 1 1 1 - 29 0.514233165346565 0.998119197118778 0.722363341026891 1 1 1 - 29 0.343506876661400 0.158849301309800 0.741815079340591 1 1 1 - 29 0.327932836640855 0.316422298535075 0.018793147126470 1 1 1 - 29 0.500835181849920 0.496758409647153 0.016357704807978 1 1 1 - 29 0.504710013742722 0.327357733254709 0.227622761735412 1 1 1 - 29 0.331189867174699 0.501547070235433 0.257646450431893 1 1 1 - 29 0.347599511826668 0.334547941218903 0.502572073047145 1 1 1 - 29 0.496382283385231 0.494355653780523 0.506774832209798 1 1 1 - 29 0.501449754776367 0.337077664082272 0.775238202011267 1 1 1 - 29 0.332106630689327 0.495567834948607 0.798859253299104 1 1 1 - 29 0.336060314781365 0.674850047171856 0.029370540954794 1 1 1 - 29 0.507388011396720 0.829467949020362 0.016445443121797 1 1 1 - 29 0.498330677084453 0.667009186343989 0.274818906402014 1 1 1 - 29 0.334468732787194 0.842495168958398 0.260742913041738 1 1 1 - 29 0.336897692697206 0.654801946155538 0.536342064559091 1 1 1 - 29 0.502179665304175 0.832918391831402 0.502607053983004 1 1 1 - 29 0.497926407856161 0.660954260756416 0.774293805822236 1 1 1 - 29 0.347766653016833 0.834626725036713 0.769562041539699 1 1 1 - 29 0.662871897337802 0.001568874740451 0.981517042764036 1 1 1 - 29 0.838354488881019 0.157507961050597 0.996876871624376 1 1 1 - 29 0.819951328171464 0.008838393158286 0.236573689706937 1 1 1 - 29 0.655534078932815 0.165096846861942 0.236698083509573 1 1 1 - 29 0.676123930550279 0.007485562291030 0.490106437196185 1 1 1 - 29 0.824792465052828 0.177363294145395 0.502181231699522 1 1 1 - 29 0.824733955893389 0.994929775684445 0.741789192313082 1 1 1 - 29 0.678329009694939 0.179194753638711 0.750427053702824 1 1 1 - 29 0.679588570138126 0.336478281581908 0.995384757590809 1 1 1 - 29 0.846616481801001 0.499267701125508 0.023454360493665 1 1 1 - 29 0.820286613571419 0.323339317422477 0.256761655912280 1 1 1 - 29 0.662279313507216 0.505752911568061 0.241173915398926 1 1 1 - 29 0.663937017750850 0.347091748631644 0.510365062310482 1 1 1 - 29 0.835108087385794 0.495700256321507 0.477945781958667 1 1 1 - 29 0.834394580253398 0.339390081919737 0.756399690262180 1 1 1 - 29 0.670556724594861 0.510275796770691 0.745547189651829 1 1 1 - 29 0.672824722819276 0.665225703593660 0.994212313484976 1 1 1 - 29 0.829260707960225 0.843801516157751 0.013405810954928 1 1 1 - 29 0.828479169129733 0.671331338976273 0.241090252863069 1 1 1 - 29 0.666343711242017 0.836168130064626 0.265448295881276 1 1 1 - 29 0.670664564547367 0.661865038439354 0.496667510040377 1 1 1 - 29 0.830799430483682 0.823063944745988 0.498282403436274 1 1 1 - 29 0.835222136722919 0.672928115224989 0.762902089414807 1 1 1 - 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29 0.1662634880E+03 -0.1678124410E+04 0.1900313082E+02 - 29 0.1662511923E+03 -0.1678339882E+04 0.1899960654E+02 - 29 0.1662349321E+03 -0.1678263393E+04 0.1900131228E+02 - 29 0.1661802158E+03 -0.1678384270E+04 0.1900054899E+02 - 29 0.1662344345E+03 -0.1678134137E+04 0.1900282208E+02 - 29 0.1662016009E+03 -0.1678299531E+04 0.1900070244E+02 - 29 0.1661757926E+03 -0.1678431059E+04 0.1899977337E+02 - 29 0.1662313719E+03 -0.1678551505E+04 0.1899884993E+02 - 29 0.1661806077E+03 -0.1678288171E+04 0.1900242675E+02 - 29 0.1662078113E+03 -0.1678414609E+04 0.1899954333E+02 - 29 0.1662012168E+03 -0.1678619010E+04 0.1899679473E+02 - 29 0.1662151529E+03 -0.1678200847E+04 0.1900491790E+02 - 29 0.1661891607E+03 -0.1678693263E+04 0.1899673557E+02 - 29 0.1662250155E+03 -0.1678309692E+04 0.1900027306E+02 - 29 0.1661960777E+03 -0.1678567405E+04 0.1899749330E+02 - 29 0.1662265042E+03 -0.1678023306E+04 0.1900526689E+02 - 29 0.1662041136E+03 -0.1678319962E+04 0.1899974894E+02 - 29 0.1661951573E+03 -0.1678350526E+04 0.1900009010E+02 - 29 0.1662065131E+03 -0.1678144524E+04 0.1900385760E+02 - 29 0.1662190546E+03 -0.1678622116E+04 0.1899818263E+02 - 29 0.1661676499E+03 -0.1678427221E+04 0.1899918468E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7700000000E+02, Etot,Ep,Ek (eV) = -0.3576743718E+06 -0.3576791420E+06 0.4770177193E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7700000000E+02 0.51255E+03 0.30000E+03 0.27486E+03 0.10000E+03 0.21164E+05 - TOTAL MOMENTUM - 0.17572E+01 -0.16180E+01 0.73445E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.7961014331E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726504E+03 -0.117143E+01 0.654867E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.117143E+01 0.726365E+03 -0.280523E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.655095E-01 -0.280568E+00 0.727865E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628476882E-02 0.7463063253E-05 -0.4172814676E-06 - 0.7463063253E-05 -0.4627592081E-02 0.1787322659E-05 - -0.4172814676E-06 0.1787322659E-05 -0.4637152511E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999791826382908 0.998232352052602 0.995322299185087 1 1 1 - 29 0.157185357731543 0.167273602482261 0.986421721381399 1 1 1 - 29 0.159619819143984 0.988248385533796 0.243940960402771 1 1 1 - 29 0.004951911735156 0.167792878040231 0.260298700396670 1 1 1 - 29 0.978551043989801 0.999405926493288 0.481158772607828 1 1 1 - 29 0.165626848717678 0.154053940830668 0.505581739025966 1 1 1 - 29 0.175407656399192 0.992593903083634 0.742552928038142 1 1 1 - 29 0.999628015108213 0.158840288625481 0.735069415344542 1 1 1 - 29 0.994604868875009 0.318044624085700 0.018299346723211 1 1 1 - 29 0.152561324608502 0.484450077280686 0.019866563678732 1 1 1 - 29 0.167427494706435 0.335647071183413 0.284970818973168 1 1 1 - 29 0.006153311989763 0.510190278733522 0.266032669614648 1 1 1 - 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29 -0.267794882127306 0.109339004067130 0.194761500630337 - 29 -0.084375178733352 0.564913657051363 -0.439768038811188 - 29 0.265019161876452 -0.094495980644356 -0.577327759343498 - 29 -0.094876138438979 0.430800378875614 0.537313512011901 - 29 -0.292258194831094 0.201888979878779 -0.480368750743077 - 29 0.113973467507389 0.162236870917792 0.592776815918108 - 29 0.231334563919777 -0.011041618683206 -0.370487081684850 - 29 -0.005327451511369 -0.417498014904048 -0.164688784387642 - 29 -0.083767972862585 0.262188820114833 0.295627267064382 - 29 -0.171249400210483 -0.100961747994671 0.075756574901340 - Velocity (bohr/fs) - 29 0.003566834514357 -0.001113583846704 -0.005470821055387 - 29 0.004267460143628 -0.013637914766525 0.001624273670579 - 29 0.002418667350185 0.003393074546440 0.002741939801206 - 29 -0.007274153572800 0.000264952351320 -0.002567284598237 - 29 -0.001815695546016 0.001772808816759 0.000074151985319 - 29 0.003401059652979 -0.003186657127733 0.006382731715548 - 29 0.001509894558921 0.002640983454244 0.008803789877421 - 29 -0.008498305204751 -0.005605351902489 0.003793281694652 - 29 -0.003361682812341 0.005034629364220 0.001788935045814 - 29 0.004759913843152 -0.000294151120101 -0.002580876374234 - 29 -0.004481594062816 0.000436178522206 0.000650635612407 - 29 0.000645765412842 -0.001509158210799 0.004214901342945 - 29 -0.003080997046892 -0.001691629795147 -0.001357011501512 - 29 0.006820447277679 0.003004564832164 0.000973717598538 - 29 -0.004860560436833 -0.009372383004685 0.004269192395247 - 29 0.005885586735186 0.004042997874958 0.004821806064980 - 29 -0.000693019453308 -0.002804702957328 0.006457564165274 - 29 0.004573347523181 0.004898250378697 0.001392522680752 - 29 -0.000735468748033 0.000861354637420 0.000798059715311 - 29 0.007240576363978 -0.003735965818894 -0.000951022523316 - 29 0.001899392234055 0.002613465492283 0.003810793325811 - 29 -0.001179388007859 -0.002878688329269 0.011439628501996 - 29 0.009011256579586 0.000174208577774 0.005247709222009 - 29 0.003719565735343 -0.004525167998068 0.005486088776087 - 29 -0.006222129537813 -0.005472089855596 -0.002774837669828 - 29 -0.003854941129698 0.003160450696793 0.004492954998024 - 29 -0.004872114295046 0.008515727966808 0.007357282860580 - 29 0.005346357201345 -0.001535710417141 -0.003789243865843 - 29 0.001489098523023 -0.004991677632992 0.000264790228708 - 29 -0.001232832621666 0.001321223230706 0.006219516904357 - 29 -0.000076269815608 0.009615495472612 0.002794955049633 - 29 -0.000137279475469 0.005051979606390 -0.004139827042812 - 29 0.000732873828799 0.000721819096729 -0.000724344347276 - 29 -0.001533095726539 0.009385585616144 -0.000608352912308 - 29 -0.002918604688034 -0.002910568182917 0.007577702143905 - 29 -0.001037825677505 -0.004381258577407 -0.001598664682704 - 29 0.002237656577483 -0.007879979663939 0.006410373038887 - 29 0.007981829542876 0.009340270652776 -0.000255043637062 - 29 -0.003860459220987 -0.001348736181313 0.000706292924765 - 29 -0.006983900254209 0.003612068668633 0.009981313364208 - 29 -0.007394316754874 -0.004831346023720 -0.000047405974873 - 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29 0.005335531797717 0.001437380538899 0.003506873459837 - 29 0.007557359631783 -0.005527568906231 0.006819707843364 - 29 0.003587501400590 0.000445090691427 -0.006549903806259 - 29 -0.004885101810470 0.001432948500883 0.001824620922933 - 29 -0.000673873850598 -0.003694993522437 -0.001747815028769 - 29 0.005728590270103 -0.004946652141887 0.010048566971972 - 29 -0.006613786973272 0.000767302938400 0.009961911687749 - 29 -0.004437704692759 0.001758745531589 -0.007268260381323 - 29 0.001212874852371 -0.007478828292981 0.002256834080961 - 29 0.004519535064075 -0.006875959267763 -0.003321118360255 - 29 -0.007088091724320 0.003380474359729 0.004459006811925 - 29 -0.010830826228551 0.004334102837486 0.002885177374733 - 29 0.006238416777431 -0.001446439951320 -0.004058012599902 - 29 -0.001816987764166 -0.012312371809631 -0.008890330006581 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 - 29 0.1661793872E+03 -0.1678666021E+04 0.1899784222E+02 - 29 0.1662000130E+03 -0.1678808375E+04 0.1899840311E+02 - 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29 0.1661946783E+03 -0.1678492131E+04 0.1899958320E+02 - 29 0.1662112543E+03 -0.1678907084E+04 0.1899614155E+02 - 29 0.1662104723E+03 -0.1678592118E+04 0.1900043715E+02 - 29 0.1661913433E+03 -0.1678549733E+04 0.1899960498E+02 - 29 0.1661804226E+03 -0.1678974348E+04 0.1899420369E+02 - 29 0.1662423693E+03 -0.1678200040E+04 0.1900396949E+02 - 29 0.1661905674E+03 -0.1678362890E+04 0.1899897205E+02 - 29 0.1662561049E+03 -0.1678571687E+04 0.1899897103E+02 - 29 0.1662673488E+03 -0.1678066802E+04 0.1900628554E+02 - 29 0.1661803102E+03 -0.1678516454E+04 0.1899751680E+02 - 29 0.1662317383E+03 -0.1678304275E+04 0.1900100628E+02 - 29 0.1661885657E+03 -0.1678322959E+04 0.1900184757E+02 - 29 0.1661650111E+03 -0.1678501842E+04 0.1900141159E+02 - 29 0.1662568611E+03 -0.1678171164E+04 0.1900577740E+02 - 29 0.1661986582E+03 -0.1678539097E+04 0.1899686090E+02 - 29 0.1661589816E+03 -0.1678701556E+04 0.1899688347E+02 - 29 0.1662409262E+03 -0.1678595221E+04 0.1899811527E+02 - 29 0.1662226293E+03 -0.1678564892E+04 0.1900019007E+02 - 29 0.1661833014E+03 -0.1678568265E+04 0.1899642438E+02 - 29 0.1662138428E+03 -0.1678446156E+04 0.1900066032E+02 - 29 0.1661895219E+03 -0.1678438311E+04 0.1900289671E+02 - 29 0.1661757037E+03 -0.1678601789E+04 0.1899800268E+02 - 29 0.1661949367E+03 -0.1678465396E+04 0.1899864404E+02 - 29 0.1662193398E+03 -0.1678391162E+04 0.1900143731E+02 - 29 0.1661912827E+03 -0.1678701430E+04 0.1899828630E+02 - 29 0.1662003026E+03 -0.1678453438E+04 0.1900000297E+02 - 29 0.1662058475E+03 -0.1678335395E+04 0.1900163348E+02 - 29 0.1661490473E+03 -0.1678870843E+04 0.1899558757E+02 - 29 0.1662033790E+03 -0.1678149761E+04 0.1900328367E+02 - 29 0.1662232674E+03 -0.1678370447E+04 0.1899937534E+02 - 29 0.1662847710E+03 -0.1678348689E+04 0.1900004983E+02 - 29 0.1662590606E+03 -0.1678143207E+04 0.1900306577E+02 - 29 0.1662481479E+03 -0.1678337223E+04 0.1899947185E+02 - 29 0.1662397146E+03 -0.1678226236E+04 0.1900125309E+02 - 29 0.1661813147E+03 -0.1678377923E+04 0.1900058530E+02 - 29 0.1662318417E+03 -0.1678134253E+04 0.1900273471E+02 - 29 0.1661976258E+03 -0.1678310969E+04 0.1900066551E+02 - 29 0.1661782974E+03 -0.1678429434E+04 0.1899992272E+02 - 29 0.1662349958E+03 -0.1678535782E+04 0.1899897925E+02 - 29 0.1661813765E+03 -0.1678274641E+04 0.1900245277E+02 - 29 0.1662083221E+03 -0.1678419378E+04 0.1899957695E+02 - 29 0.1662025275E+03 -0.1678616761E+04 0.1899682251E+02 - 29 0.1662134089E+03 -0.1678194353E+04 0.1900483084E+02 - 29 0.1661858978E+03 -0.1678696468E+04 0.1899672323E+02 - 29 0.1662225244E+03 -0.1678310350E+04 0.1900027305E+02 - 29 0.1661928603E+03 -0.1678580332E+04 0.1899745348E+02 - 29 0.1662249570E+03 -0.1678023771E+04 0.1900524029E+02 - 29 0.1662039362E+03 -0.1678325728E+04 0.1899987414E+02 - 29 0.1661975682E+03 -0.1678327123E+04 0.1900030010E+02 - 29 0.1662032838E+03 -0.1678138053E+04 0.1900372017E+02 - 29 0.1662163349E+03 -0.1678621256E+04 0.1899814490E+02 - 29 0.1661682207E+03 -0.1678423328E+04 0.1899925201E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7800000000E+02, Etot,Ep,Ek (eV) = -0.3576735408E+06 -0.3576792315E+06 0.5690651770E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7800000000E+02 0.61146E+03 0.30000E+03 0.27917E+03 0.10000E+03 0.21776E+05 - TOTAL MOMENTUM - 0.19033E+01 -0.17517E+01 0.79525E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.6680201151E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726651E+03 -0.107202E+01 0.415864E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.107199E+01 0.726496E+03 -0.281129E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.416113E-01 -0.281136E+00 0.728033E+03 - Pressure Internal(Hartree/bohr^3) - -0.4629414340E-02 0.6829628924E-05 -0.2650217086E-06 - 0.6829628924E-05 -0.4628427533E-02 0.1791066109E-05 - -0.2650217086E-06 0.1791066109E-05 -0.4638221808E-02 - Position (normalized), move_x, move_y, move_z - 29 0.999972739877966 0.998175121120345 0.994908126347981 1 1 1 - 29 0.157405203548606 0.166579675852729 0.986549131690566 1 1 1 - 29 0.159742977520657 0.988424544886620 0.244154819146472 1 1 1 - 29 0.004581049417772 0.167803814114484 0.260101734417385 1 1 1 - 29 0.978463906831732 0.999496645544363 0.481166699450202 1 1 1 - 29 0.165798742583882 0.153893976764303 0.506066214173966 1 1 1 - 29 0.175483972661667 0.992730396255237 0.743226963686439 1 1 1 - 29 0.999195767353229 0.158557527985668 0.735361312740419 1 1 1 - 29 0.994435159899621 0.318305098964578 0.018430650728568 1 1 1 - 29 0.152806184620566 0.484437622549840 0.019667185231035 1 1 1 - 29 0.167201542181371 0.335668010960242 0.285013249341133 1 1 1 - 29 0.006185926155699 0.510111732299263 0.266351869041425 1 1 1 - 29 0.998970811196478 0.332465114967154 0.503052022813587 1 1 1 - 29 0.165551667939853 0.501352384894847 0.529997370134308 1 1 1 - 29 0.185530753286775 0.328168071697315 0.741251777583766 1 1 1 - 29 0.993098916507396 0.490952376605908 0.766131201123012 1 1 1 - 29 0.993835273900319 0.678113383616580 0.999449338412958 1 1 1 - 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29 0.006227154454247 -0.005521990435298 0.011008840481618 - 29 -0.007234256102083 0.000859029889301 0.010956377454545 - 29 -0.004773235508856 0.001772807893342 -0.008027042015018 - 29 0.001401655977230 -0.008151664447270 0.002588564648508 - 29 0.004856163993335 -0.007489104912223 -0.003773618311823 - 29 -0.007739117371509 0.003657647838940 0.004937866887284 - 29 -0.011716288428427 0.004816433554070 0.003171287155533 - 29 0.006775201065020 -0.001645153176869 -0.004477625841045 - 29 -0.001914260000625 -0.013290705250398 -0.009639852195100 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 - 29 0.1661816776E+03 -0.1678646280E+04 0.1899782651E+02 - 29 0.1661965971E+03 -0.1678786620E+04 0.1899811834E+02 - 29 0.1661736552E+03 -0.1678666097E+04 0.1899932698E+02 - 29 0.1661825816E+03 -0.1678396455E+04 0.1900261856E+02 - 29 0.1662076984E+03 -0.1678501356E+04 0.1900103909E+02 - 29 0.1661993430E+03 -0.1678293978E+04 0.1900275681E+02 - 29 0.1661911635E+03 -0.1678473836E+04 0.1900291860E+02 - 29 0.1661782634E+03 -0.1678885757E+04 0.1899420072E+02 - 29 0.1662306145E+03 -0.1678658481E+04 0.1899898802E+02 - 29 0.1661946325E+03 -0.1678946970E+04 0.1899655303E+02 - 29 0.1661835010E+03 -0.1678467278E+04 0.1900187752E+02 - 29 0.1662398852E+03 -0.1678525168E+04 0.1900022865E+02 - 29 0.1661667941E+03 -0.1678446337E+04 0.1900042011E+02 - 29 0.1662362891E+03 -0.1678309493E+04 0.1900290643E+02 - 29 0.1662208899E+03 -0.1678838151E+04 0.1899658990E+02 - 29 0.1661883004E+03 -0.1678454768E+04 0.1900143516E+02 - 29 0.1662193429E+03 -0.1678534907E+04 0.1900041380E+02 - 29 0.1661493865E+03 -0.1678517015E+04 0.1900215530E+02 - 29 0.1661960407E+03 -0.1678684080E+04 0.1899741712E+02 - 29 0.1661821766E+03 -0.1678741881E+04 0.1899621888E+02 - 29 0.1661940550E+03 -0.1678497795E+04 0.1899967239E+02 - 29 0.1662082645E+03 -0.1678888801E+04 0.1899593968E+02 - 29 0.1662117432E+03 -0.1678572441E+04 0.1900062329E+02 - 29 0.1661892884E+03 -0.1678535543E+04 0.1899941995E+02 - 29 0.1661816695E+03 -0.1678958829E+04 0.1899437511E+02 - 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29 0.1662037953E+03 -0.1678605674E+04 0.1899679854E+02 - 29 0.1662115326E+03 -0.1678191584E+04 0.1900478633E+02 - 29 0.1661826269E+03 -0.1678718947E+04 0.1899679217E+02 - 29 0.1662200270E+03 -0.1678308908E+04 0.1900024221E+02 - 29 0.1661893739E+03 -0.1678591655E+04 0.1899737233E+02 - 29 0.1662238966E+03 -0.1678042646E+04 0.1900530238E+02 - 29 0.1662033975E+03 -0.1678319237E+04 0.1899988514E+02 - 29 0.1662004024E+03 -0.1678295128E+04 0.1900047053E+02 - 29 0.1662002989E+03 -0.1678141743E+04 0.1900364079E+02 - 29 0.1662136448E+03 -0.1678628203E+04 0.1899817892E+02 - 29 0.1661687650E+03 -0.1678391491E+04 0.1899919910E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.7900000000E+02, Etot,Ep,Ek (eV) = -0.3576727225E+06 -0.3576793166E+06 0.6594066385E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.7900000000E+02 0.70853E+03 0.30000E+03 0.28461E+03 0.10000E+03 0.22484E+05 - TOTAL MOMENTUM - 0.20352E+01 -0.18721E+01 0.85006E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.5000198474E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726760E+03 -0.974773E+00 0.221364E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.974787E+00 0.726564E+03 -0.273233E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.221130E-01 -0.273241E+00 0.728152E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630111079E-02 0.6210218888E-05 -0.1409542032E-06 - 0.6210218888E-05 -0.4628863188E-02 0.1740761714E-05 - -0.1409542032E-06 0.1740761714E-05 -0.4638978768E-02 - Position (normalized), move_x, move_y, move_z - 29 0.000167634460933 0.998111692475523 0.994466161985859 1 1 1 - 29 0.157649067049381 0.165827206911525 0.986694728414146 1 1 1 - 29 0.159876687317702 0.988622935871942 0.244396677716844 1 1 1 - 29 0.004177345111823 0.167810339474231 0.259886034327595 1 1 1 - 29 0.978380399848002 0.999595838343201 0.481180127166451 1 1 1 - 29 0.165982664820259 0.153724944560027 0.506585830436655 1 1 1 - 29 0.175565705829175 0.992882803298964 0.743962292763401 1 1 1 - 29 0.998727504703786 0.158256057612207 0.735682691934747 1 1 1 - 29 0.994254182105099 0.318596413092284 0.018562298945531 1 1 1 - 29 0.153077091251722 0.484429195968649 0.019446543119871 1 1 1 - 29 0.166960860659252 0.335687878826052 0.285044621925532 1 1 1 - 29 0.006220900146533 0.510022882974129 0.266693130779960 1 1 1 - 29 0.998802313127563 0.332374785220472 0.502950776531741 1 1 1 - 29 0.165930013755700 0.501511042804994 0.530058376783944 1 1 1 - 29 0.185244134531386 0.327652284088574 0.741613092482040 1 1 1 - 29 0.993427012748802 0.491177791464795 0.766519111748967 1 1 1 - 29 0.993803976692486 0.677951991598135 0.999985152672413 1 1 1 - 29 0.164936312370212 0.830326441264988 0.996697278785193 1 1 1 - 29 0.174460049513719 0.668408105319837 0.276983722100537 1 1 1 - 29 0.001072080853717 0.822880354627932 0.264807121293721 1 1 1 - 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29 0.006220900146534 0.510022882974130 0.266693130779960 1 1 1 - 29 -0.001197686872437 0.332374785220473 0.502950776531740 1 1 1 - 29 0.165930013755700 0.501511042804994 0.530058376783945 1 1 1 - 29 0.185244134531387 0.327652284088575 0.741613092482040 1 1 1 - 29 -0.006572987251198 0.491177791464795 0.766519111748967 1 1 1 - 29 -0.006196023307513 0.677951991598134 -0.000014847327586 1 1 1 - 29 0.164936312370213 0.830326441264988 -0.003302721214808 1 1 1 - 29 0.174460049513718 0.668408105319837 0.276983722100537 1 1 1 - 29 0.001072080853716 0.822880354627932 0.264807121293720 1 1 1 - 29 -0.001053017403776 0.660751810747101 0.523896354548488 1 1 1 - 29 0.180872672708923 0.828290173107669 0.513571762488842 1 1 1 - 29 0.159486881028103 0.653461878831920 0.773868993869988 1 1 1 - 29 0.001160984397672 0.847849625398619 0.731121770348122 1 1 1 - 29 0.332720363030930 0.009410446572985 0.014735088813435 1 1 1 - 29 0.504670742972011 0.160720771094819 -0.025189997644792 1 1 1 - 29 0.503964736254596 0.004649686127859 0.244658180937920 1 1 1 - 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29 -0.203170813355472 -0.269573442540339 -0.058012993636925 - Velocity (bohr/fs) - 29 0.004137510395749 -0.001366922980002 -0.006226365754814 - 29 0.005248927940209 -0.016029175290113 0.002120751466046 - 29 0.002849473589800 0.004301729235161 0.003505236023364 - 29 -0.008615297999371 0.000084400174576 -0.003078544518166 - 29 -0.001666231077618 0.002118163049552 0.000224601980144 - 29 0.003891633078981 -0.003557090378946 0.007339220947688 - 29 0.001731264035398 0.003291417990987 0.010472960351700 - 29 -0.009968119741508 -0.006368701381336 0.004595967580763 - 29 -0.003820947292651 0.006295595285767 0.001797468427716 - 29 0.005824212230891 -0.000129233158698 -0.003159950967019 - 29 -0.005082790764270 0.000392217126345 0.000348158618421 - 29 0.000741953750429 -0.001930260729436 0.004815378380627 - 29 -0.003578194424055 -0.001902896526831 -0.001385107055985 - 29 0.008075323644872 0.003328769837812 0.000782889253204 - 29 -0.006232666237636 -0.010979208111653 0.005168240031538 - 29 0.007012541200532 0.004816459080906 0.005461341393744 - 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29 0.004665995810811 0.000906040835702 0.008322479301413 - 29 0.011158575162205 0.002124402078797 -0.007658130186121 - 29 -0.004300522806433 -0.002794744940138 0.002182721628510 - 29 0.002130729799015 0.004360290759498 -0.001721264002913 - 29 0.007942685561436 0.008674712637751 0.002032834751719 - 29 -0.000462971660457 -0.007471404554444 -0.009832820892292 - 29 -0.002028896970987 0.012083239728755 0.000044636789845 - 29 -0.004865120288315 -0.001267393655809 0.004069790214009 - 29 0.006553536164026 0.001868230547506 0.003798433474834 - 29 0.008877438461377 -0.006669404163910 0.008154100118254 - 29 0.004066517008079 0.000257610237497 -0.007723410782317 - 29 -0.005708720803185 0.001897022247924 0.002646040686539 - 29 -0.000607391893550 -0.004329991296824 -0.002137772592370 - 29 0.006677686382047 -0.006059435352414 0.011886580316172 - 29 -0.007792455228179 0.000946132468165 0.011872409535821 - 29 -0.005063007123286 0.001758166917158 -0.008727512465155 - 29 0.001587441846320 -0.008750932157541 0.002913602543650 - 29 0.005145327058638 -0.008038328875175 -0.004210466359882 - 29 -0.008324525056651 0.003894103170351 0.005384320778425 - 29 -0.012491029759332 0.005267956491643 0.003431575176728 - 29 0.007251437898779 -0.001838491005985 -0.004858944841127 - 29 -0.001988796088168 -0.014141996552037 -0.010298550792660 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 - 29 0.1661843555E+03 -0.1678641139E+04 0.1899791342E+02 - 29 0.1661935407E+03 -0.1678767563E+04 0.1899790355E+02 - 29 0.1661726511E+03 -0.1678674169E+04 0.1899930971E+02 - 29 0.1661802901E+03 -0.1678377570E+04 0.1900253015E+02 - 29 0.1662061885E+03 -0.1678507888E+04 0.1900115524E+02 - 29 0.1661941516E+03 -0.1678300922E+04 0.1900260247E+02 - 29 0.1661945532E+03 -0.1678458653E+04 0.1900303013E+02 - 29 0.1661790706E+03 -0.1678856070E+04 0.1899425094E+02 - 29 0.1662260252E+03 -0.1678656921E+04 0.1899884007E+02 - 29 0.1661958754E+03 -0.1678898359E+04 0.1899663436E+02 - 29 0.1661812190E+03 -0.1678488557E+04 0.1900185456E+02 - 29 0.1662369395E+03 -0.1678521468E+04 0.1900005609E+02 - 29 0.1661663141E+03 -0.1678457300E+04 0.1900042717E+02 - 29 0.1662328344E+03 -0.1678304978E+04 0.1900272274E+02 - 29 0.1662171825E+03 -0.1678849497E+04 0.1899652598E+02 - 29 0.1661834764E+03 -0.1678461101E+04 0.1900129655E+02 - 29 0.1662159672E+03 -0.1678536679E+04 0.1900036004E+02 - 29 0.1661515326E+03 -0.1678499141E+04 0.1900215140E+02 - 29 0.1661962517E+03 -0.1678676873E+04 0.1899746169E+02 - 29 0.1661793273E+03 -0.1678770659E+04 0.1899624365E+02 - 29 0.1661937032E+03 -0.1678515161E+04 0.1899982142E+02 - 29 0.1662058465E+03 -0.1678897280E+04 0.1899592016E+02 - 29 0.1662128523E+03 -0.1678528851E+04 0.1900065805E+02 - 29 0.1661877154E+03 -0.1678556463E+04 0.1899944161E+02 - 29 0.1661832374E+03 -0.1678934485E+04 0.1899453318E+02 - 29 0.1662354005E+03 -0.1678241464E+04 0.1900388832E+02 - 29 0.1661827305E+03 -0.1678407473E+04 0.1899888444E+02 - 29 0.1662507910E+03 -0.1678571645E+04 0.1899903783E+02 - 29 0.1662613591E+03 -0.1678089172E+04 0.1900612345E+02 - 29 0.1661873062E+03 -0.1678486847E+04 0.1899793280E+02 - 29 0.1662236193E+03 -0.1678364494E+04 0.1900104239E+02 - 29 0.1661983486E+03 -0.1678287738E+04 0.1900211937E+02 - 29 0.1661668827E+03 -0.1678496384E+04 0.1900153650E+02 - 29 0.1662458781E+03 -0.1678173965E+04 0.1900545107E+02 - 29 0.1661898743E+03 -0.1678588298E+04 0.1899697507E+02 - 29 0.1661547149E+03 -0.1678708891E+04 0.1899684615E+02 - 29 0.1662334841E+03 -0.1678608811E+04 0.1899825849E+02 - 29 0.1662098853E+03 -0.1678600920E+04 0.1899982575E+02 - 29 0.1661799308E+03 -0.1678594439E+04 0.1899633955E+02 - 29 0.1662209507E+03 -0.1678440635E+04 0.1900082605E+02 - 29 0.1661887954E+03 -0.1678391198E+04 0.1900279558E+02 - 29 0.1661722315E+03 -0.1678625664E+04 0.1899790844E+02 - 29 0.1661973736E+03 -0.1678483637E+04 0.1899895931E+02 - 29 0.1662113852E+03 -0.1678401003E+04 0.1900121517E+02 - 29 0.1661915521E+03 -0.1678695597E+04 0.1899830016E+02 - 29 0.1661977318E+03 -0.1678480910E+04 0.1900002123E+02 - 29 0.1662094290E+03 -0.1678342348E+04 0.1900187095E+02 - 29 0.1661480368E+03 -0.1678860054E+04 0.1899564883E+02 - 29 0.1661941645E+03 -0.1678182794E+04 0.1900334833E+02 - 29 0.1662208680E+03 -0.1678350369E+04 0.1899943749E+02 - 29 0.1662760035E+03 -0.1678364713E+04 0.1900009174E+02 - 29 0.1662477658E+03 -0.1678146740E+04 0.1900273909E+02 - 29 0.1662422081E+03 -0.1678382993E+04 0.1899947650E+02 - 29 0.1662517682E+03 -0.1678203488E+04 0.1900153466E+02 - 29 0.1661849105E+03 -0.1678368699E+04 0.1900074750E+02 - 29 0.1662264617E+03 -0.1678131858E+04 0.1900255066E+02 - 29 0.1661890972E+03 -0.1678312440E+04 0.1900053973E+02 - 29 0.1661839174E+03 -0.1678404999E+04 0.1900005933E+02 - 29 0.1662437189E+03 -0.1678503385E+04 0.1899920635E+02 - 29 0.1661840387E+03 -0.1678246398E+04 0.1900254851E+02 - 29 0.1662092073E+03 -0.1678410469E+04 0.1899951313E+02 - 29 0.1662054321E+03 -0.1678604157E+04 0.1899682335E+02 - 29 0.1662095071E+03 -0.1678194221E+04 0.1900475115E+02 - 29 0.1661785547E+03 -0.1678703511E+04 0.1899662355E+02 - 29 0.1662173051E+03 -0.1678299689E+04 0.1900017885E+02 - 29 0.1661858169E+03 -0.1678607561E+04 0.1899732054E+02 - 29 0.1662225449E+03 -0.1678054478E+04 0.1900529115E+02 - 29 0.1662030369E+03 -0.1678322788E+04 0.1899990731E+02 - 29 0.1662041455E+03 -0.1678266574E+04 0.1900068275E+02 - 29 0.1661976943E+03 -0.1678165735E+04 0.1900365220E+02 - 29 0.1662106802E+03 -0.1678631383E+04 0.1899819020E+02 - 29 0.1661710273E+03 -0.1678384515E+04 0.1899929706E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8000000000E+02, Etot,Ep,Ek (eV) = -0.3576720261E+06 -0.3576793918E+06 0.7365766836E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8000000000E+02 0.79145E+03 0.30000E+03 0.29094E+03 0.10000E+03 0.23276E+05 - TOTAL MOMENTUM - 0.21396E+01 -0.19673E+01 0.89349E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.2979206499E-01 - Lattice vector (Angstrom) - 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29 0.007619729340002 -0.002013585174505 -0.005168130170171 - 29 -0.002029001922034 -0.014774856177006 -0.010798064153203 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459051E+06 - 29 0.1661873833E+03 -0.1678639611E+04 0.1899799440E+02 - 29 0.1661919453E+03 -0.1678797948E+04 0.1899798074E+02 - 29 0.1661711860E+03 -0.1678671830E+04 0.1899919907E+02 - 29 0.1661783540E+03 -0.1678381689E+04 0.1900257601E+02 - 29 0.1662047320E+03 -0.1678518309E+04 0.1900125515E+02 - 29 0.1661897320E+03 -0.1678339688E+04 0.1900262919E+02 - 29 0.1661984651E+03 -0.1678444860E+04 0.1900312794E+02 - 29 0.1661801775E+03 -0.1678832658E+04 0.1899437574E+02 - 29 0.1662212852E+03 -0.1678659828E+04 0.1899873180E+02 - 29 0.1661976896E+03 -0.1678854633E+04 0.1899680185E+02 - 29 0.1661782603E+03 -0.1678486663E+04 0.1900166980E+02 - 29 0.1662342108E+03 -0.1678540716E+04 0.1900000527E+02 - 29 0.1661654941E+03 -0.1678447128E+04 0.1900032606E+02 - 29 0.1662300949E+03 -0.1678339402E+04 0.1900278731E+02 - 29 0.1662129580E+03 -0.1678843187E+04 0.1899637089E+02 - 29 0.1661787800E+03 -0.1678482528E+04 0.1900125541E+02 - 29 0.1662123675E+03 -0.1678536976E+04 0.1900027758E+02 - 29 0.1661540307E+03 -0.1678490466E+04 0.1900219069E+02 - 29 0.1661962120E+03 -0.1678665406E+04 0.1899745596E+02 - 29 0.1661765136E+03 -0.1678797401E+04 0.1899626589E+02 - 29 0.1661930849E+03 -0.1678518906E+04 0.1899986829E+02 - 29 0.1662037780E+03 -0.1678920277E+04 0.1899600534E+02 - 29 0.1662143094E+03 -0.1678486646E+04 0.1900074339E+02 - 29 0.1661857443E+03 -0.1678566946E+04 0.1899941772E+02 - 29 0.1661848209E+03 -0.1678893659E+04 0.1899464498E+02 - 29 0.1662313275E+03 -0.1678247070E+04 0.1900372856E+02 - 29 0.1661789478E+03 -0.1678420670E+04 0.1899874504E+02 - 29 0.1662476127E+03 -0.1678553485E+04 0.1899898068E+02 - 29 0.1662579832E+03 -0.1678106918E+04 0.1900606404E+02 - 29 0.1661918533E+03 -0.1678472521E+04 0.1899818756E+02 - 29 0.1662184753E+03 -0.1678342709E+04 0.1900075872E+02 - 29 0.1662036500E+03 -0.1678247659E+04 0.1900214879E+02 - 29 0.1661677967E+03 -0.1678479795E+04 0.1900154574E+02 - 29 0.1662403238E+03 -0.1678178214E+04 0.1900529670E+02 - 29 0.1661841548E+03 -0.1678562284E+04 0.1899672037E+02 - 29 0.1661528911E+03 -0.1678733469E+04 0.1899695475E+02 - 29 0.1662299572E+03 -0.1678600553E+04 0.1899822839E+02 - 29 0.1662030059E+03 -0.1678597460E+04 0.1899951499E+02 - 29 0.1661784376E+03 -0.1678618818E+04 0.1899632211E+02 - 29 0.1662250912E+03 -0.1678416063E+04 0.1900085637E+02 - 29 0.1661898247E+03 -0.1678410760E+04 0.1900299402E+02 - 29 0.1661704896E+03 -0.1678640327E+04 0.1899784811E+02 - 29 0.1661985291E+03 -0.1678476838E+04 0.1899901532E+02 - 29 0.1662075652E+03 -0.1678426601E+04 0.1900121886E+02 - 29 0.1661920837E+03 -0.1678693124E+04 0.1899834664E+02 - 29 0.1661965076E+03 -0.1678471829E+04 0.1899988780E+02 - 29 0.1662109693E+03 -0.1678314367E+04 0.1900180533E+02 - 29 0.1661475630E+03 -0.1678851664E+04 0.1899571616E+02 - 29 0.1661895910E+03 -0.1678207190E+04 0.1900340891E+02 - 29 0.1662207567E+03 -0.1678377266E+04 0.1899966211E+02 - 29 0.1662713280E+03 -0.1678369265E+04 0.1900005741E+02 - 29 0.1662423606E+03 -0.1678178020E+04 0.1900270945E+02 - 29 0.1662384601E+03 -0.1678387626E+04 0.1899933402E+02 - 29 0.1662581969E+03 -0.1678181838E+04 0.1900161031E+02 - 29 0.1661874905E+03 -0.1678366868E+04 0.1900082291E+02 - 29 0.1662241395E+03 -0.1678143641E+04 0.1900249707E+02 - 29 0.1661859147E+03 -0.1678347710E+04 0.1900064391E+02 - 29 0.1661871773E+03 -0.1678398295E+04 0.1900017083E+02 - 29 0.1662483917E+03 -0.1678477435E+04 0.1899924861E+02 - 29 0.1661860020E+03 -0.1678232403E+04 0.1900259878E+02 - 29 0.1662099648E+03 -0.1678409336E+04 0.1899952120E+02 - 29 0.1662072626E+03 -0.1678602837E+04 0.1899685216E+02 - 29 0.1662071544E+03 -0.1678187437E+04 0.1900463981E+02 - 29 0.1661743417E+03 -0.1678687231E+04 0.1899650915E+02 - 29 0.1662150399E+03 -0.1678298793E+04 0.1900012881E+02 - 29 0.1661821110E+03 -0.1678620602E+04 0.1899723227E+02 - 29 0.1662211314E+03 -0.1678056733E+04 0.1900518429E+02 - 29 0.1662027979E+03 -0.1678330263E+04 0.1899998814E+02 - 29 0.1662085216E+03 -0.1678227021E+04 0.1900086753E+02 - 29 0.1661955384E+03 -0.1678196832E+04 0.1900365883E+02 - 29 0.1662078153E+03 -0.1678636798E+04 0.1899819040E+02 - 29 0.1661751324E+03 -0.1678406120E+04 0.1899958571E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8100000000E+02, Etot,Ep,Ek (eV) = -0.3576715735E+06 -0.3576794537E+06 0.7880201228E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8100000000E+02 0.84672E+03 0.30000E+03 0.29781E+03 0.10000E+03 0.24122E+05 - TOTAL MOMENTUM - 0.22046E+01 -0.20263E+01 0.92032E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - -0.7309027206E-02 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726836E+03 -0.757439E+00 -0.115620E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.757434E+00 0.726582E+03 -0.253710E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.115661E-01 -0.253717E+00 0.728189E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630592346E-02 0.4825547430E-05 0.7367315218E-07 - 0.4825547430E-05 -0.4628974121E-02 0.1616383908E-05 - 0.7367315218E-07 0.1616383908E-05 -0.4639212773E-02 - Position (normalized), move_x, move_y, move_z - 29 0.000588495169464 0.997968529734219 0.993524434443267 1 1 1 - 29 0.158196779166418 0.164185857856521 0.987036165326747 1 1 1 - 29 0.160168685033837 0.989077982886358 0.244955867414792 1 1 1 - 29 0.003292149925317 0.167808422474914 0.259408620578327 1 1 1 - 29 0.978231523834462 0.999813436985921 0.481224566833054 1 1 1 - 29 0.166375985872756 0.153368999253428 0.507701426622547 1 1 1 - 29 0.175741126249438 0.993228467248500 0.745579608203970 1 1 1 - 29 0.997708276280197 0.157614196639131 0.736397694165529 1 1 1 - 29 0.993869773195192 0.319258317404061 0.018817728275519 1 1 1 - 29 0.153683596471618 0.484425459191098 0.018954122248205 1 1 1 - 29 0.166448883514032 0.335721818338137 0.285070380968247 1 1 1 - 29 0.006296380515845 0.509817981135966 0.267424154350460 1 1 1 - 29 0.998438176132616 0.332184061289837 0.502753578177030 1 1 1 - 29 0.166760082182357 0.501841918366132 0.530155136368801 1 1 1 - 29 0.184581168173048 0.326529427884740 0.742417830758754 1 1 1 - 29 0.994149734608829 0.491673764254263 0.767344593254991 1 1 1 - 29 0.993750168608248 0.677586634525021 0.001157385943933 1 1 1 - 29 0.165488837310593 0.830918546269060 0.996966125205483 1 1 1 - 29 0.174354623497073 0.668501128173274 0.277070709089930 1 1 1 - 29 0.001929577961560 0.822461131125579 0.264614827143872 1 1 1 - 29 0.999178793445495 0.661091510200891 0.524526941491523 1 1 1 - 29 0.180706887523750 0.827965083932152 0.515616651631148 1 1 1 - 29 0.160593326862667 0.653540898952809 0.774800717810145 1 1 1 - 29 0.001595688674106 0.847244336562626 0.732175206143808 1 1 1 - 29 0.331979228685414 0.008725373365681 0.014166806371957 1 1 1 - 29 0.504208119262080 0.161103266772723 0.975708384136297 1 1 1 - 29 0.503386151779685 0.005639269335875 0.245992262046734 1 1 1 - 29 0.328617650496579 0.163155654799185 0.268700785295241 1 1 1 - 29 0.345550862920106 0.006605079718567 0.494603229150370 1 1 1 - 29 0.510639848034140 0.176642377859099 0.499627916102330 1 1 1 - 29 0.514174153169265 0.000738016968435 0.723626712243628 1 1 1 - 29 0.343426494194311 0.160237480974283 0.740191384974441 1 1 1 - 29 0.328121889976334 0.316660518182720 0.018461665067149 1 1 1 - 29 0.500428685981652 0.499338619679144 0.016096948954580 1 1 1 - 29 0.503905460491667 0.326594806775806 0.230812533945496 1 1 1 - 29 0.330913986961474 0.500329303372864 0.257015817764089 1 1 1 - 29 0.348156967018207 0.332427434369037 0.505165336493236 1 1 1 - 29 0.498568320746103 0.496910072153050 0.506694976073509 1 1 1 - 29 0.500410123334976 0.336730762650008 0.775395581748692 1 1 1 - 29 0.330220077046850 0.496570839448268 0.802764779809396 1 1 1 - 29 0.334049024479298 0.673502472582014 0.029250099781591 1 1 1 - 29 0.507553249226153 0.829327485230199 0.016005855781968 1 1 1 - 29 0.498985056274443 0.666903700740298 0.275958422023910 1 1 1 - 29 0.335255851697269 0.842109684042721 0.258010026967441 1 1 1 - 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29 0.1661924229E+03 -0.1678511584E+04 0.1899985455E+02 - 29 0.1662011254E+03 -0.1678908629E+04 0.1899583316E+02 - 29 0.1662169580E+03 -0.1678481702E+04 0.1900107601E+02 - 29 0.1661835849E+03 -0.1678554579E+04 0.1899925460E+02 - 29 0.1661873784E+03 -0.1678868050E+04 0.1899485127E+02 - 29 0.1662269316E+03 -0.1678252332E+04 0.1900358063E+02 - 29 0.1661757809E+03 -0.1678443808E+04 0.1899867710E+02 - 29 0.1662449661E+03 -0.1678561250E+04 0.1899908146E+02 - 29 0.1662535700E+03 -0.1678098064E+04 0.1900583946E+02 - 29 0.1661968778E+03 -0.1678459269E+04 0.1899845079E+02 - 29 0.1662146366E+03 -0.1678369608E+04 0.1900075833E+02 - 29 0.1662100783E+03 -0.1678234503E+04 0.1900236282E+02 - 29 0.1661687026E+03 -0.1678473342E+04 0.1900161292E+02 - 29 0.1662353100E+03 -0.1678216426E+04 0.1900528551E+02 - 29 0.1661792265E+03 -0.1678583850E+04 0.1899674175E+02 - 29 0.1661506477E+03 -0.1678750631E+04 0.1899697063E+02 - 29 0.1662270345E+03 -0.1678614091E+04 0.1899831592E+02 - 29 0.1661979825E+03 -0.1678681377E+04 0.1899965798E+02 - 29 0.1661758611E+03 -0.1678605210E+04 0.1899606465E+02 - 29 0.1662305973E+03 -0.1678429183E+04 0.1900109019E+02 - 29 0.1661900659E+03 -0.1678390194E+04 0.1900293509E+02 - 29 0.1661685246E+03 -0.1678641532E+04 0.1899767638E+02 - 29 0.1661997479E+03 -0.1678472673E+04 0.1899907431E+02 - 29 0.1662038858E+03 -0.1678450820E+04 0.1900121427E+02 - 29 0.1661924846E+03 -0.1678686278E+04 0.1899836900E+02 - 29 0.1661959336E+03 -0.1678472495E+04 0.1899975127E+02 - 29 0.1662136074E+03 -0.1678328345E+04 0.1900196990E+02 - 29 0.1661470449E+03 -0.1678834882E+04 0.1899572773E+02 - 29 0.1661850859E+03 -0.1678225485E+04 0.1900340340E+02 - 29 0.1662197077E+03 -0.1678340004E+04 0.1899947342E+02 - 29 0.1662663191E+03 -0.1678358349E+04 0.1899995826E+02 - 29 0.1662367415E+03 -0.1678208611E+04 0.1900263432E+02 - 29 0.1662342382E+03 -0.1678372855E+04 0.1899907524E+02 - 29 0.1662646233E+03 -0.1678149245E+04 0.1900161220E+02 - 29 0.1661901034E+03 -0.1678323491E+04 0.1900069297E+02 - 29 0.1662218061E+03 -0.1678137462E+04 0.1900234793E+02 - 29 0.1661829726E+03 -0.1678376320E+04 0.1900066884E+02 - 29 0.1661905174E+03 -0.1678385394E+04 0.1900025039E+02 - 29 0.1662533696E+03 -0.1678450031E+04 0.1899931633E+02 - 29 0.1661884591E+03 -0.1678229480E+04 0.1900269656E+02 - 29 0.1662106436E+03 -0.1678403723E+04 0.1899949656E+02 - 29 0.1662088116E+03 -0.1678586814E+04 0.1899680270E+02 - 29 0.1662050550E+03 -0.1678194462E+04 0.1900457560E+02 - 29 0.1661708854E+03 -0.1678718723E+04 0.1899665050E+02 - 29 0.1662129783E+03 -0.1678308540E+04 0.1900012861E+02 - 29 0.1661787075E+03 -0.1678641322E+04 0.1899718004E+02 - 29 0.1662199191E+03 -0.1678064939E+04 0.1900511953E+02 - 29 0.1662027493E+03 -0.1678332327E+04 0.1900005916E+02 - 29 0.1662139418E+03 -0.1678199712E+04 0.1900112002E+02 - 29 0.1661930498E+03 -0.1678193011E+04 0.1900343487E+02 - 29 0.1662051978E+03 -0.1678645980E+04 0.1899818650E+02 - 29 0.1661800364E+03 -0.1678409759E+04 0.1899974701E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8200000000E+02, Etot,Ep,Ek (eV) = -0.3576714585E+06 -0.3576794983E+06 0.8039793467E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8200000000E+02 0.86387E+03 0.30000E+03 0.30471E+03 0.10000E+03 0.24986E+05 - TOTAL MOMENTUM - 0.22212E+01 -0.20404E+01 0.92678E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1587919671E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726851E+03 -0.651878E+00 -0.183807E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.651879E+00 0.726583E+03 -0.240892E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.183517E-01 -0.240866E+00 0.728182E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630690263E-02 0.4153048786E-05 0.1170092001E-06 - 0.4153048786E-05 -0.4628981219E-02 0.1534615971E-05 - 0.1170092001E-06 0.1534615971E-05 -0.4639171587E-02 - Position (normalized), move_x, move_y, move_z - 29 0.000805933963412 0.997891070964996 0.993044011805738 1 1 1 - 29 0.158490053278320 0.163329001277716 0.987226825184945 1 1 1 - 29 0.160321264775432 0.989326468126385 0.245264038903662 1 1 1 - 29 0.002827735398011 0.167799449616557 0.259155743445445 1 1 1 - 29 0.978170209417396 0.999927030014748 0.481255523536011 1 1 1 - 29 0.166577323858473 0.153189183739039 0.508274836329188 1 1 1 - 29 0.175831366856110 0.993415337914420 0.746430331398043 1 1 1 - 29 0.997177671967839 0.157286925881086 0.736777529888645 1 1 1 - 29 0.993674716444341 0.319616622099151 0.018935905905968 1 1 1 - 29 0.154007517269059 0.484430314233825 0.018692819434948 1 1 1 - 29 0.166187886834668 0.335734437153857 0.285063715444768 1 1 1 - 29 0.006335605618992 0.509705566633037 0.267800001979188 1 1 1 - 29 0.998249940939715 0.332087657736959 0.502662832000925 1 1 1 - 29 0.167196030611976 0.502006789197224 0.530189010388002 1 1 1 - 29 0.184216014015489 0.325944018790369 0.742846498309305 1 1 1 - 29 0.994530770090106 0.491934700763191 0.767766150317746 1 1 1 - 29 0.993729421218159 0.677389319602157 0.001771425641284 1 1 1 - 29 0.165777784239416 0.831228294313951 0.997111904960434 1 1 1 - 29 0.174296160984502 0.668547264680463 0.277104164270456 1 1 1 - 29 0.002373783452386 0.822249347308447 0.264511334183281 1 1 1 - 29 0.999301365317853 0.661274701404742 0.524843627831392 1 1 1 - 29 0.180615291277662 0.827800079289822 0.516680428111781 1 1 1 - 29 0.161175778861210 0.653596312475348 0.775285726342288 1 1 1 - 29 0.001819275784380 0.846914348015795 0.732740047076360 1 1 1 - 29 0.331594888989957 0.008361327998633 0.013854677508583 1 1 1 - 29 0.503966932457496 0.161303187664527 0.976198366275491 1 1 1 - 29 0.503086715552580 0.006148013372769 0.246689696231343 1 1 1 - 29 0.328956956778047 0.163081324936418 0.268290988014111 1 1 1 - 29 0.345613675550076 0.006243387817145 0.494662219892334 1 1 1 - 29 0.510564352637429 0.176711178889930 0.500209568855200 1 1 1 - 29 0.514146551892174 0.001339052901570 0.723963717344192 1 1 1 - 29 0.343392166708502 0.160560466397859 0.739844944368179 1 1 1 - 29 0.328160897559947 0.316730539467349 0.018372733866352 1 1 1 - 29 0.500340076785181 0.499940523845244 0.016035294072441 1 1 1 - 29 0.503717038741404 0.326431219770487 0.231581378624160 1 1 1 - 29 0.330853443332854 0.500039343430895 0.256881184297244 1 1 1 - 29 0.348265397549157 0.331950813741173 0.505751810457332 1 1 1 - 29 0.499075101150297 0.497501267702545 0.506686816346305 1 1 1 - 29 0.500175774346356 0.336659758575615 0.775383282086612 1 1 1 - 29 0.329792331376600 0.496807761743693 0.803598829446667 1 1 1 - 29 0.333587605892078 0.673180743595692 0.029185417717152 1 1 1 - 29 0.507584188906491 0.829308027873401 0.015900093282508 1 1 1 - 29 0.499124043226726 0.666878548865532 0.276174795422770 1 1 1 - 29 0.335442517537332 0.842005749098555 0.257380188842376 1 1 1 - 29 0.334939911105674 0.655629755392055 0.540637333881359 1 1 1 - 29 0.503661407544709 0.829894286004309 0.504535390776457 1 1 1 - 29 0.500459074112459 0.661534931993404 0.774901415173111 1 1 1 - 29 0.346614337295022 0.835232242504469 0.771671664477537 1 1 1 - 29 0.664239196049986 0.000650162923338 0.982917956102769 1 1 1 - 29 0.838673745054288 0.158248362764502 0.992106947112519 1 1 1 - 29 0.821287817452516 0.009095013015444 0.240137496051589 1 1 1 - 29 0.658723337229408 0.165705374854136 0.233418694929413 1 1 1 - 29 0.674893408411740 0.006686128752053 0.491042131385130 1 1 1 - 29 0.825402177577965 0.178603290604920 0.501441487057853 1 1 1 - 29 0.827001373213019 0.997403860199830 0.742658749154909 1 1 1 - 29 0.678190678900516 0.177060492897232 0.746219397923559 1 1 1 - 29 0.679005333010394 0.339925799868066 0.995405328159719 1 1 1 - 29 0.845225834983417 0.498906022281115 0.025191245821712 1 1 1 - 29 0.822162089134620 0.323875414191179 0.258381407646415 1 1 1 - 29 0.664811791845770 0.503846674828022 0.244668980835744 1 1 1 - 29 0.665095449818919 0.347161979412208 0.507057957290728 1 1 1 - 29 0.833479622250367 0.496245814426304 0.479091804149511 1 1 1 - 29 0.834223878439934 0.338154549370026 0.755483180667371 1 1 1 - 29 0.672464895536934 0.508543887177885 0.750642224936850 1 1 1 - 29 0.670601128391972 0.665496395702813 0.999303464329855 1 1 1 - 29 0.827817202813878 0.844299129554508 0.009664311384357 1 1 1 - 29 0.828935199910606 0.668835340426823 0.242345600114505 1 1 1 - 29 0.667810569270675 0.833873914103140 0.263638061740737 1 1 1 - 29 0.668288810232431 0.662972455603438 0.498977371575670 1 1 1 - 29 0.827237852172783 0.824570821290250 0.499751644205770 1 1 1 - 29 0.837291039931718 0.672400292384495 0.760822703662497 1 1 1 - 29 0.662890219488728 0.823006926588393 0.745948502558067 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 0.000805933963411 -0.002108929035004 -0.006955988194262 1 1 1 - 29 0.158490053278319 0.163329001277716 -0.012773174815055 1 1 1 - 29 0.160321264775432 -0.010673531873616 0.245264038903662 1 1 1 - 29 0.002827735398010 0.167799449616557 0.259155743445446 1 1 1 - 29 -0.021829790582605 -0.000072969985253 0.481255523536011 1 1 1 - 29 0.166577323858473 0.153189183739039 0.508274836329187 1 1 1 - 29 0.175831366856111 -0.006584662085580 0.746430331398043 1 1 1 - 29 -0.002822328032161 0.157286925881085 0.736777529888646 1 1 1 - 29 -0.006325283555659 0.319616622099150 0.018935905905968 1 1 1 - 29 0.154007517269059 0.484430314233825 0.018692819434948 1 1 1 - 29 0.166187886834668 0.335734437153857 0.285063715444769 1 1 1 - 29 0.006335605618992 0.509705566633038 0.267800001979188 1 1 1 - 29 -0.001750059060286 0.332087657736959 0.502662832000925 1 1 1 - 29 0.167196030611976 0.502006789197225 0.530189010388003 1 1 1 - 29 0.184216014015490 0.325944018790371 0.742846498309305 1 1 1 - 29 -0.005469229909894 0.491934700763190 0.767766150317746 1 1 1 - 29 -0.006270578781840 0.677389319602156 0.001771425641285 1 1 1 - 29 0.165777784239417 0.831228294313952 -0.002888095039566 1 1 1 - 29 0.174296160984502 0.668547264680463 0.277104164270457 1 1 1 - 29 0.002373783452385 0.822249347308447 0.264511334183281 1 1 1 - 29 -0.000698634682146 0.661274701404743 0.524843627831392 1 1 1 - 29 0.180615291277662 0.827800079289823 0.516680428111780 1 1 1 - 29 0.161175778861209 0.653596312475347 0.775285726342288 1 1 1 - 29 0.001819275784379 0.846914348015795 0.732740047076360 1 1 1 - 29 0.331594888989957 0.008361327998632 0.013854677508584 1 1 1 - 29 0.503966932457495 0.161303187664527 -0.023801633724507 1 1 1 - 29 0.503086715552580 0.006148013372768 0.246689696231343 1 1 1 - 29 0.328956956778047 0.163081324936417 0.268290988014111 1 1 1 - 29 0.345613675550076 0.006243387817147 0.494662219892334 1 1 1 - 29 0.510564352637428 0.176711178889930 0.500209568855200 1 1 1 - 29 0.514146551892175 0.001339052901570 0.723963717344192 1 1 1 - 29 0.343392166708501 0.160560466397859 0.739844944368180 1 1 1 - 29 0.328160897559946 0.316730539467349 0.018372733866352 1 1 1 - 29 0.500340076785182 0.499940523845245 0.016035294072441 1 1 1 - 29 0.503717038741405 0.326431219770487 0.231581378624161 1 1 1 - 29 0.330853443332854 0.500039343430896 0.256881184297243 1 1 1 - 29 0.348265397549157 0.331950813741172 0.505751810457332 1 1 1 - 29 0.499075101150298 0.497501267702545 0.506686816346305 1 1 1 - 29 0.500175774346356 0.336659758575615 0.775383282086611 1 1 1 - 29 0.329792331376600 0.496807761743692 0.803598829446666 1 1 1 - 29 0.333587605892078 0.673180743595693 0.029185417717152 1 1 1 - 29 0.507584188906491 0.829308027873400 0.015900093282508 1 1 1 - 29 0.499124043226726 0.666878548865532 0.276174795422770 1 1 1 - 29 0.335442517537331 0.842005749098555 0.257380188842376 1 1 1 - 29 0.334939911105674 0.655629755392054 0.540637333881359 1 1 1 - 29 0.503661407544709 0.829894286004310 0.504535390776457 1 1 1 - 29 0.500459074112458 0.661534931993405 0.774901415173110 1 1 1 - 29 0.346614337295021 0.835232242504469 0.771671664477537 1 1 1 - 29 0.664239196049984 0.000650162923338 -0.017082043897230 1 1 1 - 29 0.838673745054288 0.158248362764501 -0.007893052887482 1 1 1 - 29 0.821287817452517 0.009095013015445 0.240137496051589 1 1 1 - 29 0.658723337229407 0.165705374854135 0.233418694929414 1 1 1 - 29 0.674893408411741 0.006686128752053 0.491042131385131 1 1 1 - 29 0.825402177577965 0.178603290604920 0.501441487057853 1 1 1 - 29 0.827001373213020 -0.002596139800169 0.742658749154909 1 1 1 - 29 0.678190678900517 0.177060492897233 0.746219397923557 1 1 1 - 29 0.679005333010395 0.339925799868067 -0.004594671840280 1 1 1 - 29 0.845225834983418 0.498906022281114 0.025191245821712 1 1 1 - 29 0.822162089134621 0.323875414191179 0.258381407646415 1 1 1 - 29 0.664811791845769 0.503846674828022 0.244668980835745 1 1 1 - 29 0.665095449818919 0.347161979412208 0.507057957290728 1 1 1 - 29 0.833479622250367 0.496245814426304 0.479091804149512 1 1 1 - 29 0.834223878439934 0.338154549370027 0.755483180667373 1 1 1 - 29 0.672464895536933 0.508543887177885 0.750642224936850 1 1 1 - 29 0.670601128391971 0.665496395702813 -0.000696535670145 1 1 1 - 29 0.827817202813879 0.844299129554507 0.009664311384357 1 1 1 - 29 0.828935199910606 0.668835340426823 0.242345600114505 1 1 1 - 29 0.667810569270674 0.833873914103141 0.263638061740737 1 1 1 - 29 0.668288810232432 0.662972455603439 0.498977371575670 1 1 1 - 29 0.827237852172783 0.824570821290251 0.499751644205770 1 1 1 - 29 0.837291039931718 0.672400292384495 0.760822703662497 1 1 1 - 29 0.662890219488727 0.823006926588391 0.745948502558066 1 1 1 - Force (-force, eV/Angstrom) - 29 0.098849831166110 0.153319804876260 -0.337422372951790 - 29 -0.359554659726081 0.073125845503031 -0.430304534559241 - 29 -0.021505670042686 -0.546622884936228 -0.560718528621094 - 29 0.151629900765627 0.379536902676273 0.142868763448279 - 29 -0.783744439365964 0.019145674523816 -0.259672008141752 - 29 0.177343898190309 -0.255363126634224 0.259078458051001 - 29 0.049098310882542 -0.317704111934087 -0.248573143727055 - 29 -0.047761013591133 -0.348987045101999 -0.221875341069566 - 29 -0.277598767902787 -0.631375099043307 0.463193341573751 - 29 -0.359557339200058 -0.306799825281493 0.109949991806513 - 29 -0.269806035311624 0.262288109823965 0.614101374747525 - 29 -0.005580464300425 0.271141621096507 0.138675140097636 - 29 -0.082947112002355 -0.147868186136795 -0.398707407761664 - 29 -0.179197422706492 0.382350501076905 0.497042224128043 - 29 0.964250245788351 0.027279443961314 -0.311301249310180 - 29 -0.224941992278385 -0.116194313735149 0.250936576433206 - 29 -0.361578217480568 0.333103491847956 -0.115910538939483 - 29 -0.050017386859346 -0.057701762418154 -0.208109598911149 - 29 0.152831715924897 0.110325178006504 0.351507857790399 - 29 0.123229468429361 -0.319229289409731 0.072307753790843 - 29 -0.109424731106148 -0.293873887172714 0.362766676501057 - 29 0.233668784316065 -0.200236086201562 0.031889785450012 - 29 -0.267748112649345 -0.694112414209976 -0.026827633375858 - 29 0.147530995656427 0.693263321328947 -0.514233929882496 - 29 -0.120704560226873 0.341966007271038 0.502254675398510 - 29 0.013017627558311 -0.028649995914338 -0.713647246864972 - 29 -0.116778556115787 0.316796933400456 -0.068681853444919 - 29 -0.064101155965638 -0.303173971412429 0.521151448957166 - 29 0.443451906921474 0.780911280725128 -0.365545287828870 - 29 -0.079827064033579 0.189757112734725 0.040252328896793 - 29 0.320720388973214 0.034517220837202 -0.762575012661765 - 29 0.359739583201942 -0.072203083854893 -0.446428159904980 - 29 0.120313957025882 -0.344056412163556 0.183433908917970 - 29 -0.132338053916219 -0.220315525466179 -0.049695360705828 - 29 0.083089514703867 -0.295395054694099 -0.585964666216902 - 29 -0.079416768605416 0.281814130971290 -0.205204249262346 - 29 0.464462003960455 -0.285952980957437 0.136020981699978 - 29 -0.108923716101570 -0.120712183202637 -0.186881932709049 - 29 -0.105637542644388 -0.244378810772828 0.726899923421023 - 29 -0.123059371322795 -0.120127569986673 0.936260198396399 - 29 -0.001401592300238 0.292120687092300 0.543634661331757 - 29 0.166850875518985 -0.326451031827071 0.061846068755504 - 29 0.292978529544682 0.047130996945830 0.730064941951232 - 29 -0.144393723182135 0.374893494994261 0.012362870054168 - 29 -0.080214168101070 -0.328440138644517 0.517736059394477 - 29 0.387616369024869 -0.094685248293001 0.010646012930131 - 29 0.138905878767143 0.015984603791407 0.523652269844537 - 29 0.255900254930706 -0.058372447416491 0.330112739123928 - 29 0.090851264491782 0.140393131857820 -0.317608657888749 - 29 0.350865410270748 -0.449264059333195 -0.143294901666015 - 29 -0.672228962255789 0.264358426982135 -0.147923973993190 - 29 -0.497839738149043 -0.230944233567016 -0.090418678190394 - 29 0.407717829415944 0.242410047679410 -0.183885678471861 - 29 -0.333839250200997 0.586114380350872 0.175347916602412 - 29 -0.119402262914650 0.096795914961782 -0.061853831642346 - 29 0.778927578154455 0.362160614146426 -0.204037370648732 - 29 0.514305488148948 0.211591996855109 -0.190724236668835 - 29 0.356909921918400 0.050459965395610 0.562851670463660 - 29 -0.548178823295051 -0.333850252884165 0.557517096277858 - 29 0.038813405788205 0.318816660551173 -0.281452465992682 - 29 0.253839466547527 0.459099918137803 0.060777457470134 - 29 -0.059744837104898 -0.419195728944500 -0.953037096733430 - 29 -0.326078987168171 -0.019364276285570 0.141071967862481 - 29 -0.021954752127505 0.401228007268552 -0.261332145095469 - 29 0.022621365662085 -0.083503324123992 -0.420957136548725 - 29 -0.238535153601638 0.534951221675723 0.372908678130231 - 29 -0.312808367557360 -0.090495620867546 -0.519284115080067 - 29 0.253739561904034 -0.042074735920803 0.573925229101352 - 29 -0.006964475794658 0.237353862732205 -0.294106219758501 - 29 -0.402401354446169 -0.351051292059337 -0.064548779168173 - 29 0.114657308775957 0.288026845129308 0.103252761036734 - 29 -0.251756575475653 -0.537399704380036 -0.298426590804273 - Velocity (bohr/fs) - 29 0.004466067107738 -0.001618105226723 -0.006550782122586 - 29 0.006094650423063 -0.017665957259853 0.002680975299148 - 29 0.003146984024207 0.005198716978272 0.004313962375997 - 29 -0.009591039262080 -0.000239534154084 -0.003494240484635 - 29 -0.001150524998093 0.002337814062877 0.000462629597244 - 29 0.004123009517753 -0.003668307576507 0.007839387852323 - 29 0.001852327305642 0.003896194020415 0.011721825495043 - 29 -0.010926161634521 -0.006693124434040 0.005249594398840 - 29 -0.003979149733354 0.007473737247688 0.001556662188892 - 29 0.006726122118809 0.000144213649455 -0.003605240609055 - 29 -0.005338956191046 0.000222242362008 -0.000179985931993 - 29 0.000809032114680 -0.002355329111317 0.005142895969494 - 29 -0.003866620212823 -0.001965092216104 -0.001189132942012 - 29 0.009008468149766 0.003342089257491 0.000393744371315 - 29 -0.007662800261225 -0.012066212715374 0.005933253488707 - 29 0.007883580136746 0.005393296532299 0.005754623091965 - 29 -0.000375433898747 -0.004113614047283 0.008451499891840 - 29 0.005960919094114 0.006390630088621 0.002032482016809 - 29 -0.001226619338252 0.000934751532693 0.000408946433965 - 29 0.009135057500407 -0.004317814570260 -0.001432051679719 - 29 0.002541334903715 0.003816947830848 0.004297954842011 - 29 -0.001920975696102 -0.003371069055794 0.014608066753762 - 29 0.012039907163601 0.001241734206917 0.006666224981155 - 29 0.004585742838971 -0.006899197659225 0.007833031300364 - 29 -0.007901893469478 -0.007550351128629 -0.004359904993083 - 29 -0.004971499824465 0.004123471503382 0.006833440446167 - 29 -0.006153032908787 0.010436994807811 0.009590255098615 - 29 0.007000595485110 -0.001487903994976 -0.005704256690413 - 29 0.001230394179423 -0.007565061928850 0.000862966304566 - 29 -0.001544079378791 0.001390313951100 0.007984127926171 - 29 -0.000614901523072 0.012379303774545 0.004739103093966 - 29 -0.000759112622900 0.006665472745356 -0.004694630514348 - 29 0.000786422627287 0.001492320883573 -0.001248023836459 - 29 -0.001806726611480 0.012433886949371 -0.000839772045543 - 29 -0.003894371799880 -0.003328156884900 0.010645675081599 - 29 -0.001236059054259 -0.006015168496036 -0.001819857042941 - 29 0.002167320361131 -0.009779537003187 0.008036565198069 - 29 0.010457833857032 0.012198895304261 -0.000085177697572 - 29 -0.004813522295574 -0.001427842429604 -0.000273621619175 - 29 -0.008795929347688 0.004899052868823 0.011322183708547 - 29 -0.009507273285896 -0.006671249915638 -0.000966788721385 - 29 0.000613483594484 -0.000353910875669 -0.001461721021842 - 29 0.002821623673588 -0.000525037774404 0.002867110129206 - 29 0.003867018665031 -0.002195548032097 -0.008653606557389 - 29 -0.007489610265840 0.003467027501632 0.010526090422713 - 29 0.005395779213867 -0.011560856163364 0.004905354472812 - 29 0.009639722069096 0.002230013045725 0.001112870500028 - 29 -0.004689213197056 0.002381206077865 0.005107635763032 - 29 0.005187002728262 -0.003646063544832 0.003861758547135 - 29 0.000943026242537 0.003227253924356 -0.012115426696979 - 29 0.005718049767595 0.000770606718198 0.009284862462242 - 29 0.012679687575928 0.002528777595170 -0.008315523507338 - 29 -0.005074691738575 -0.003280917565119 0.002568350229216 - 29 0.002646770566540 0.004283839138544 -0.002033066072499 - 29 0.008834903194242 0.009466673528527 0.002303530237066 - 29 -0.001181630653943 -0.008541377803553 -0.010627599183071 - 29 -0.002664426602703 0.013090910559888 0.000216623406827 - 29 -0.005662340433065 -0.001448389981693 0.003977366696716 - 29 0.007658366676860 0.002332973758475 0.003697004012835 - 29 0.009738405532155 -0.007603708223859 0.009196800360689 - 29 0.004247897174459 -0.000109810143328 -0.008537406213815 - 29 -0.006224793752406 0.002430607362677 0.003702537241563 - 29 -0.000388880826233 -0.004743190220805 -0.002472449209031 - 29 0.007323830595687 -0.007018054066502 0.013253722351787 - 29 -0.008589424919895 0.001108628813575 0.013374398948067 - 29 -0.005352871826268 0.001472176743090 -0.009898908287561 - 29 0.002004300840287 -0.009550109519666 0.003630826014353 - 29 0.005425305585663 -0.008791523598189 -0.005110647170558 - 29 -0.009147812178383 0.004109654996258 0.006161901125073 - 29 -0.013382687724501 0.006077171863252 0.003828354610388 - 29 0.007865721772837 -0.002254018067420 -0.005447047719194 - 29 -0.001968634592594 -0.015073396766116 -0.011081204569166 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459052E+06 - 29 0.1661936503E+03 -0.1678601812E+04 0.1899791360E+02 - 29 0.1661889294E+03 -0.1678784448E+04 0.1899769073E+02 - 29 0.1661682642E+03 -0.1678675373E+04 0.1899908962E+02 - 29 0.1661750332E+03 -0.1678400603E+04 0.1900269373E+02 - 29 0.1662017875E+03 -0.1678510385E+04 0.1900131656E+02 - 29 0.1661793331E+03 -0.1678348949E+04 0.1900226324E+02 - 29 0.1662072873E+03 -0.1678376773E+04 0.1900313386E+02 - 29 0.1661852074E+03 -0.1678800406E+04 0.1899478928E+02 - 29 0.1662120877E+03 -0.1678677933E+04 0.1899860233E+02 - 29 0.1662030780E+03 -0.1678818730E+04 0.1899752780E+02 - 29 0.1661736193E+03 -0.1678553548E+04 0.1900176978E+02 - 29 0.1662274355E+03 -0.1678536026E+04 0.1899959472E+02 - 29 0.1661653777E+03 -0.1678482651E+04 0.1900042696E+02 - 29 0.1662229000E+03 -0.1678353935E+04 0.1900261197E+02 - 29 0.1662047949E+03 -0.1678884539E+04 0.1899629904E+02 - 29 0.1661690679E+03 -0.1678509597E+04 0.1900101140E+02 - 29 0.1662057112E+03 -0.1678567894E+04 0.1900023366E+02 - 29 0.1661595715E+03 -0.1678449991E+04 0.1900207408E+02 - 29 0.1661971153E+03 -0.1678672461E+04 0.1899762735E+02 - 29 0.1661713255E+03 -0.1678824734E+04 0.1899609981E+02 - 29 0.1661921344E+03 -0.1678517113E+04 0.1899995706E+02 - 29 0.1661991823E+03 -0.1678911644E+04 0.1899582851E+02 - 29 0.1662195708E+03 -0.1678447835E+04 0.1900121866E+02 - 29 0.1661818670E+03 -0.1678560478E+04 0.1899918346E+02 - 29 0.1661906191E+03 -0.1678860126E+04 0.1899520827E+02 - 29 0.1662232368E+03 -0.1678283634E+04 0.1900357486E+02 - 29 0.1661731205E+03 -0.1678475078E+04 0.1899865196E+02 - 29 0.1662422918E+03 -0.1678568866E+04 0.1899917064E+02 - 29 0.1662496464E+03 -0.1678123184E+04 0.1900579397E+02 - 29 0.1662017622E+03 -0.1678422343E+04 0.1899858508E+02 - 29 0.1662110447E+03 -0.1678407472E+04 0.1900081070E+02 - 29 0.1662170228E+03 -0.1678231777E+04 0.1900259367E+02 - 29 0.1661697905E+03 -0.1678478175E+04 0.1900173298E+02 - 29 0.1662298626E+03 -0.1678217920E+04 0.1900505135E+02 - 29 0.1661748449E+03 -0.1678616772E+04 0.1899684532E+02 - 29 0.1661481733E+03 -0.1678744618E+04 0.1899685660E+02 - 29 0.1662246845E+03 -0.1678631654E+04 0.1899846225E+02 - 29 0.1661916445E+03 -0.1678682199E+04 0.1899929156E+02 - 29 0.1661736135E+03 -0.1678609564E+04 0.1899594282E+02 - 29 0.1662367227E+03 -0.1678435896E+04 0.1900124685E+02 - 29 0.1661903262E+03 -0.1678348946E+04 0.1900279024E+02 - 29 0.1661669767E+03 -0.1678649523E+04 0.1899758338E+02 - 29 0.1662013231E+03 -0.1678469488E+04 0.1899918393E+02 - 29 0.1661995904E+03 -0.1678446937E+04 0.1900104198E+02 - 29 0.1661936374E+03 -0.1678696614E+04 0.1899848239E+02 - 29 0.1661960710E+03 -0.1678486780E+04 0.1899969868E+02 - 29 0.1662161965E+03 -0.1678319861E+04 0.1900202447E+02 - 29 0.1661465677E+03 -0.1678817776E+04 0.1899574692E+02 - 29 0.1661805752E+03 -0.1678238746E+04 0.1900339945E+02 - 29 0.1662190729E+03 -0.1678305903E+04 0.1899931443E+02 - 29 0.1662620206E+03 -0.1678372546E+04 0.1900004019E+02 - 29 0.1662304727E+03 -0.1678212411E+04 0.1900238804E+02 - 29 0.1662311344E+03 -0.1678416413E+04 0.1899917839E+02 - 29 0.1662714215E+03 -0.1678135301E+04 0.1900171322E+02 - 29 0.1661943546E+03 -0.1678327274E+04 0.1900084878E+02 - 29 0.1662203983E+03 -0.1678163136E+04 0.1900239541E+02 - 29 0.1661795129E+03 -0.1678354348E+04 0.1900045572E+02 - 29 0.1661941625E+03 -0.1678367853E+04 0.1900030934E+02 - 29 0.1662586696E+03 -0.1678430281E+04 0.1899946032E+02 - 29 0.1661913630E+03 -0.1678207033E+04 0.1900270721E+02 - 29 0.1662117908E+03 -0.1678407326E+04 0.1899951498E+02 - 29 0.1662107717E+03 -0.1678586645E+04 0.1899683334E+02 - 29 0.1662029202E+03 -0.1678200268E+04 0.1900450546E+02 - 29 0.1661678178E+03 -0.1678743734E+04 0.1899672437E+02 - 29 0.1662109210E+03 -0.1678298755E+04 0.1900003557E+02 - 29 0.1661751353E+03 -0.1678645979E+04 0.1899706177E+02 - 29 0.1662191335E+03 -0.1678082083E+04 0.1900514297E+02 - 29 0.1662027009E+03 -0.1678337505E+04 0.1900012089E+02 - 29 0.1662206348E+03 -0.1678184179E+04 0.1900144971E+02 - 29 0.1661905849E+03 -0.1678177045E+04 0.1900318533E+02 - 29 0.1662027540E+03 -0.1678653148E+04 0.1899818605E+02 - 29 0.1661854544E+03 -0.1678368751E+04 0.1899966278E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8300000000E+02, Etot,Ep,Ek (eV) = -0.3576717122E+06 -0.3576795250E+06 0.7812787990E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8300000000E+02 0.83948E+03 0.30000E+03 0.31115E+03 0.10000E+03 0.25826E+05 - TOTAL MOMENTUM - 0.21864E+01 -0.20076E+01 0.91186E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.3806435735E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726932E+03 -0.564917E+00 -0.274740E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.564915E+00 0.726688E+03 -0.214287E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.274790E-01 -0.214328E+00 0.728236E+03 - Pressure Internal(Hartree/bohr^3) - -0.4631209126E-02 0.3599021235E-05 0.1750498780E-06 - 0.3599021235E-05 -0.4629650178E-02 0.1365330945E-05 - 0.1750498780E-06 0.1365330945E-05 -0.4639514219E-02 - Position (normalized), move_x, move_y, move_z - 29 0.001021059013236 0.997811807096692 0.992572714028088 1 1 1 - 29 0.158787080509827 0.162474810039303 0.987425666744600 1 1 1 - 29 0.160473488224869 0.989581508011386 0.245582614875893 1 1 1 - 29 0.002363203559555 0.167785222238127 0.258900965165197 1 1 1 - 29 0.978120088985068 0.000039867492376 0.481291779270306 1 1 1 - 29 0.166775322649809 0.153013702929581 0.508840360160855 1 1 1 - 29 0.175920534619247 0.993605835662565 0.747282595788969 1 1 1 - 29 0.996650015765902 0.156965929704892 0.737160373501720 1 1 1 - 29 0.993484370051423 0.319982191101706 0.019043885573531 1 1 1 - 29 0.154335059418145 0.484439427098213 0.018430340350859 1 1 1 - 29 0.165931775428547 0.335743343767120 0.285044231985924 1 1 1 - 29 0.006374739849196 0.509589854198067 0.268171332167661 1 1 1 - 29 0.998063672108982 0.331993731001048 0.502580816806540 1 1 1 - 29 0.167632603242915 0.502165618601838 0.530212340920797 1 1 1 - 29 0.183838982653866 0.325360746979140 0.743279834465788 1 1 1 - 29 0.994913303906911 0.492196135508957 0.768180644916578 1 1 1 - 29 0.993713805713019 0.677188207752390 0.002385249248716 1 1 1 - 29 0.166066186018878 0.831537514916100 0.997261411263343 1 1 1 - 29 0.174235818480713 0.668591664142887 0.277130122250471 1 1 1 - 29 0.002814359916272 0.822042926378057 0.264406773694120 1 1 1 - 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29 -0.001737695057618 0.012291931860861 -0.000806946634989 - 29 -0.003853581051753 -0.003188204122061 0.010639294531103 - 29 -0.001192207376411 -0.005999172114608 -0.001728647443129 - 29 0.001998053072655 -0.009534302040069 0.007866617206535 - 29 0.010316415274854 0.012033237835216 -0.000028637275075 - 29 -0.004704211853025 -0.001332164068742 -0.000474601858963 - 29 -0.008615841238200 0.004849388540130 0.010871244418155 - 29 -0.009351407589768 -0.006645513801614 -0.001103386207772 - 29 0.000555600152791 -0.000253537890131 -0.001454650896603 - 29 0.002689894754699 -0.000531221337792 0.002610122012834 - 29 0.003844802078908 -0.002267314662165 -0.008513799809428 - 29 -0.007341327857025 0.003503412252079 0.010209156023896 - 29 0.005193346739808 -0.011343001923546 0.004824326809920 - 29 0.009440190142409 0.002187331305483 0.000945172796771 - 29 -0.004682017402147 0.002357990583734 0.004930760690587 - 29 0.005075357290912 -0.003626389534477 0.003889455618345 - 29 0.000825500402482 0.003302416124260 -0.011874939640840 - 29 0.005815825582802 0.000681182259503 0.009173094105324 - 29 0.012615084395984 0.002554809413617 -0.008154549679782 - 29 -0.005108843305217 -0.003296854674542 0.002577720997843 - 29 0.002697427077785 0.004044667981598 -0.002050459087042 - 29 0.008722931006193 0.009280713142477 0.002281022425053 - 29 -0.001386303525808 -0.008503670235069 -0.010394254503749 - 29 -0.002769108903195 0.012814362965267 0.000267485892800 - 29 -0.005670445775839 -0.001438649095181 0.003751168061093 - 29 0.007691674498644 0.002391275401648 0.003476207069977 - 29 0.009565141946527 -0.007570172217008 0.009127542804209 - 29 0.004104576298887 -0.000240168971975 -0.008413770575856 - 29 -0.006103705753830 0.002512579946067 0.003918367501399 - 29 -0.000288949411973 -0.004659535474038 -0.002471904188081 - 29 0.007212911024470 -0.007015517815217 0.013113447922638 - 29 -0.008453193209560 0.001113776551249 0.013278962091119 - 29 -0.005196850193274 0.001293840787998 -0.009844840300774 - 29 0.002061839904030 -0.009365686828078 0.003723224386335 - 29 0.005264447315633 -0.008634810692021 -0.005192125239758 - 29 -0.008993590640894 0.003969391906533 0.006145618499811 - 29 -0.013045208434005 0.006078717822795 0.003783263343143 - 29 0.007703180823379 -0.002301387852879 -0.005385047485743 - 29 -0.001863940993948 -0.014669908385078 -0.010809831959662 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459053E+06 - 29 0.1661971005E+03 -0.1678604611E+04 0.1899802986E+02 - 29 0.1661888620E+03 -0.1678790541E+04 0.1899764680E+02 - 29 0.1661672887E+03 -0.1678707117E+04 0.1899920759E+02 - 29 0.1661725624E+03 -0.1678375275E+04 0.1900255236E+02 - 29 0.1662005648E+03 -0.1678524700E+04 0.1900148375E+02 - 29 0.1661753595E+03 -0.1678385399E+04 0.1900227498E+02 - 29 0.1662132029E+03 -0.1678393372E+04 0.1900345183E+02 - 29 0.1661879035E+03 -0.1678768986E+04 0.1899489772E+02 - 29 0.1662079610E+03 -0.1678701607E+04 0.1899860422E+02 - 29 0.1662061153E+03 -0.1678779925E+04 0.1899774692E+02 - 29 0.1661710523E+03 -0.1678567314E+04 0.1900165903E+02 - 29 0.1662242056E+03 -0.1678539811E+04 0.1899943519E+02 - 29 0.1661652953E+03 -0.1678487823E+04 0.1900040890E+02 - 29 0.1662195815E+03 -0.1678363229E+04 0.1900252599E+02 - 29 0.1662004583E+03 -0.1678883469E+04 0.1899613797E+02 - 29 0.1661644501E+03 -0.1678511424E+04 0.1900082325E+02 - 29 0.1662024294E+03 -0.1678575652E+04 0.1900018388E+02 - 29 0.1661625644E+03 -0.1678436356E+04 0.1900208301E+02 - 29 0.1661970528E+03 -0.1678660916E+04 0.1899761129E+02 - 29 0.1661693039E+03 -0.1678845039E+04 0.1899608161E+02 - 29 0.1661922167E+03 -0.1678533912E+04 0.1900012395E+02 - 29 0.1661976961E+03 -0.1678930158E+04 0.1899588623E+02 - 29 0.1662221199E+03 -0.1678391265E+04 0.1900123110E+02 - 29 0.1661799877E+03 -0.1678565428E+04 0.1899915051E+02 - 29 0.1661938599E+03 -0.1678823719E+04 0.1899538219E+02 - 29 0.1662194516E+03 -0.1678306247E+04 0.1900351507E+02 - 29 0.1661707431E+03 -0.1678490205E+04 0.1899855504E+02 - 29 0.1662391198E+03 -0.1678542258E+04 0.1899904230E+02 - 29 0.1662458607E+03 -0.1678157221E+04 0.1900580377E+02 - 29 0.1662076905E+03 -0.1678402669E+04 0.1899885448E+02 - 29 0.1662071102E+03 -0.1678400290E+04 0.1900060099E+02 - 29 0.1662232285E+03 -0.1678183420E+04 0.1900253949E+02 - 29 0.1661709439E+03 -0.1678471897E+04 0.1900176551E+02 - 29 0.1662241756E+03 -0.1678185475E+04 0.1900467767E+02 - 29 0.1661700086E+03 -0.1678606474E+04 0.1899670082E+02 - 29 0.1661460840E+03 -0.1678749243E+04 0.1899683810E+02 - 29 0.1662227066E+03 -0.1678624539E+04 0.1899848768E+02 - 29 0.1661851964E+03 -0.1678633875E+04 0.1899872352E+02 - 29 0.1661724688E+03 -0.1678648207E+04 0.1899605583E+02 - 29 0.1662425544E+03 -0.1678392901E+04 0.1900116942E+02 - 29 0.1661921746E+03 -0.1678366695E+04 0.1900300835E+02 - 29 0.1661657025E+03 -0.1678670673E+04 0.1899756344E+02 - 29 0.1662033358E+03 -0.1678471087E+04 0.1899933394E+02 - 29 0.1661958698E+03 -0.1678463692E+04 0.1900096780E+02 - 29 0.1661951911E+03 -0.1678700333E+04 0.1899856779E+02 - 29 0.1661961372E+03 -0.1678469361E+04 0.1899953105E+02 - 29 0.1662190176E+03 -0.1678303304E+04 0.1900204133E+02 - 29 0.1661463421E+03 -0.1678807721E+04 0.1899581760E+02 - 29 0.1661764433E+03 -0.1678261687E+04 0.1900347451E+02 - 29 0.1662203732E+03 -0.1678344424E+04 0.1899962174E+02 - 29 0.1662580997E+03 -0.1678401458E+04 0.1900019603E+02 - 29 0.1662244778E+03 -0.1678220288E+04 0.1900218207E+02 - 29 0.1662274369E+03 -0.1678432354E+04 0.1899911875E+02 - 29 0.1662781558E+03 -0.1678120136E+04 0.1900182292E+02 - 29 0.1661992946E+03 -0.1678349118E+04 0.1900112161E+02 - 29 0.1662188061E+03 -0.1678165630E+04 0.1900227159E+02 - 29 0.1661773756E+03 -0.1678359934E+04 0.1900046859E+02 - 29 0.1661981120E+03 -0.1678359894E+04 0.1900044398E+02 - 29 0.1662642095E+03 -0.1678414650E+04 0.1899959965E+02 - 29 0.1661942662E+03 -0.1678163402E+04 0.1900259193E+02 - 29 0.1662133773E+03 -0.1678421811E+04 0.1899960877E+02 - 29 0.1662130424E+03 -0.1678590258E+04 0.1899690199E+02 - 29 0.1662004037E+03 -0.1678185595E+04 0.1900433238E+02 - 29 0.1661633660E+03 -0.1678683548E+04 0.1899635898E+02 - 29 0.1662095285E+03 -0.1678292532E+04 0.1899998160E+02 - 29 0.1661719687E+03 -0.1678665196E+04 0.1899702797E+02 - 29 0.1662183718E+03 -0.1678091990E+04 0.1900509013E+02 - 29 0.1662024476E+03 -0.1678328062E+04 0.1900008143E+02 - 29 0.1662274062E+03 -0.1678129835E+04 0.1900156766E+02 - 29 0.1661899898E+03 -0.1678220993E+04 0.1900331912E+02 - 29 0.1662004757E+03 -0.1678658362E+04 0.1899821121E+02 - 29 0.1661925547E+03 -0.1678353132E+04 0.1899978785E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8400000000E+02, Etot,Ep,Ek (eV) = -0.3576722874E+06 -0.3576795339E+06 0.7246529361E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8400000000E+02 0.77863E+03 0.30000E+03 0.31672E+03 0.10000E+03 0.26604E+05 - TOTAL MOMENTUM - 0.21048E+01 -0.19322E+01 0.87751E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5774740553E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726857E+03 -0.441323E+00 -0.120358E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.441340E+00 0.726625E+03 -0.255700E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.120499E-01 -0.255714E+00 0.728116E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630730132E-02 0.2811679243E-05 0.7672367931E-07 - 0.2811679243E-05 -0.4629253364E-02 0.1629082767E-05 - 0.7672367931E-07 0.1629082767E-05 -0.4638751240E-02 - Position (normalized), move_x, move_y, move_z - 29 0.001228663917388 0.997732481549345 0.992121932886061 1 1 1 - 29 0.159080589380686 0.161643689902614 0.987628337252085 1 1 1 - 29 0.160621717234111 0.989836977452507 0.245904342432043 1 1 1 - 29 0.001909580591890 0.167766132115942 0.258650093945614 1 1 1 - 29 0.978082369388500 0.000148966902619 0.481332671898642 1 1 1 - 29 0.166965230488719 0.152846536280105 0.509384468854580 1 1 1 - 29 0.176006498543763 0.993795253310561 0.748115848197575 1 1 1 - 29 0.996138126471164 0.156658879631667 0.737536915292979 1 1 1 - 29 0.993303489750888 0.320346236312040 0.019139318550549 1 1 1 - 29 0.154658247057836 0.484452406193673 0.018173541940745 1 1 1 - 29 0.165686533013443 0.335748101546051 0.285012863646001 1 1 1 - 29 0.006412918527515 0.509473581173853 0.268529696157417 1 1 1 - 29 0.997883831462172 0.331904487991801 0.502509747337091 1 1 1 - 29 0.168059547323573 0.502314479185197 0.530225228667753 1 1 1 - 29 0.183458796410842 0.324793314182674 0.743707737357563 1 1 1 - 29 0.995288426860457 0.492451824564874 0.768578587980106 1 1 1 - 29 0.993703801508923 0.676988039550779 0.002984485743865 1 1 1 - 29 0.166347136584504 0.831838824773707 0.997411526853279 1 1 1 - 29 0.174175190916424 0.668633303276916 0.277148393921283 1 1 1 - 29 0.003240855169653 0.821846756229291 0.264304141266691 1 1 1 - 29 0.999546817221888 0.661646539580886 0.525443055953040 1 1 1 - 29 0.180425891815915 0.827484349353081 0.518767316554905 1 1 1 - 29 0.162330292032351 0.653734142805075 0.776240285534119 1 1 1 - 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29 0.328957627969266 0.497277570904056 0.805178640025852 1 1 1 - 29 0.332681640756144 0.672536925672365 0.029025073497400 1 1 1 - 29 0.507638015494961 0.829283465101766 0.015688703234866 1 1 1 - 29 0.499384640451656 0.666827084098663 0.276554098675482 1 1 1 - 29 0.335815002278759 0.841786091467723 0.256142962404385 1 1 1 - 29 0.334228682659467 0.655969166258999 0.542120929693460 1 1 1 - 29 0.504164539403728 0.828795375045621 0.505236462543277 1 1 1 - 29 0.501373640509390 0.661746840830066 0.775038767800470 1 1 1 - 29 0.346160743064265 0.835460684826036 0.772388203229018 1 1 1 - 29 0.664730897081497 0.000298838007167 0.983483172272767 1 1 1 - 29 0.838753719601132 0.158568301110062 0.990381279419825 1 1 1 - 29 0.821851255113009 0.009161006008735 0.241470531217945 1 1 1 - 29 0.659945487642584 0.165952885000119 0.232233674764556 1 1 1 - 29 0.674398463252410 0.006366729200199 0.491416726118350 1 1 1 - 29 0.825663504534975 0.178995138371428 0.501143514090518 1 1 1 - 29 0.827846451485879 0.998302976451900 0.742990227614950 1 1 1 - 29 0.678056373700989 0.176236656625901 0.744708903577544 1 1 1 - 29 0.678737061512246 0.341167256405415 0.995444199242640 1 1 1 - 29 0.844676481730573 0.498766645838524 0.025736366026839 1 1 1 - 29 0.822907259192264 0.324107081148641 0.258886570486413 1 1 1 - 29 0.665738463583754 0.503113275921410 0.245995396481406 1 1 1 - 29 0.665493101508130 0.347138711822462 0.505835267113293 1 1 1 - 29 0.832888294735243 0.496489233378000 0.479661221797919 1 1 1 - 29 0.834195884997152 0.337703133190312 0.755123963245993 1 1 1 - 29 0.673163682949848 0.507864223235308 0.752547872805753 1 1 1 - 29 0.669782182339022 0.665604298466644 0.001233164738128 1 1 1 - 29 0.827313731540000 0.844424476956396 0.008233657978057 1 1 1 - 29 0.829134951129981 0.667927991917109 0.242886659541371 1 1 1 - 29 0.668320589359324 0.833037372933561 0.262883541460747 1 1 1 - 29 0.667417510431915 0.663357010617607 0.499870453613769 1 1 1 - 29 0.825974031307449 0.825159727972562 0.500301428501242 1 1 1 - 29 0.838037324723048 0.672177333740146 0.760040147897935 1 1 1 - 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29 0.1661896439E+03 -0.1678254916E+04 0.1900331260E+02 - 29 0.1661984972E+03 -0.1678665428E+04 0.1899822086E+02 - 29 0.1662014424E+03 -0.1678383412E+04 0.1900015581E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8500000000E+02, Etot,Ep,Ek (eV) = -0.3576730791E+06 -0.3576795264E+06 0.6447295950E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8500000000E+02 0.69276E+03 0.30000E+03 0.32114E+03 0.10000E+03 0.27297E+05 - TOTAL MOMENTUM - 0.19866E+01 -0.18231E+01 0.82797E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.7389890155E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726660E+03 -0.346950E+00 -0.878674E-02 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.346959E+00 0.726441E+03 -0.262110E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.882858E-02 -0.262099E+00 0.727867E+03 - 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29 0.007269332504998 0.002356728360874 0.002825507532805 - 29 0.008605416776534 -0.007015007171099 0.008409718973622 - 29 0.003562344848447 -0.000480555274206 -0.007628925934496 - 29 -0.005470412670013 0.002517062759720 0.004103203318499 - 29 -0.000078413499330 -0.004196845097594 -0.002311744683775 - 29 0.006550245486794 -0.006547735288038 0.012012175618147 - 29 -0.007637817851370 0.001049741925413 0.012257717152823 - 29 -0.004563147175264 0.000863575194657 -0.009117482994804 - 29 0.002045900476151 -0.008397294329245 0.003675495524657 - 29 0.004621948575115 -0.007776814090316 -0.005018036004862 - 29 -0.008107881944084 0.003420168932075 0.005720895608912 - 29 -0.011548969846261 0.005697442766269 0.003450039961783 - 29 0.006891100049319 -0.002254357698090 -0.004907018140495 - 29 -0.001539824098193 -0.012941324341776 -0.009567763410356 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459056E+06 - 29 0.1662036796E+03 -0.1678571825E+04 0.1899791028E+02 - 29 0.1661906288E+03 -0.1678794839E+04 0.1899757299E+02 - 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29 0.1661921706E+03 -0.1678535236E+04 0.1900017976E+02 - 29 0.1661950517E+03 -0.1678927866E+04 0.1899581977E+02 - 29 0.1662296782E+03 -0.1678367446E+04 0.1900164185E+02 - 29 0.1661773502E+03 -0.1678577534E+04 0.1899908813E+02 - 29 0.1662021463E+03 -0.1678778999E+04 0.1899579012E+02 - 29 0.1662114865E+03 -0.1678307462E+04 0.1900320614E+02 - 29 0.1661677879E+03 -0.1678522358E+04 0.1899838877E+02 - 29 0.1662349180E+03 -0.1678551244E+04 0.1899918046E+02 - 29 0.1662368376E+03 -0.1678151992E+04 0.1900534530E+02 - 29 0.1662200140E+03 -0.1678376031E+04 0.1899940391E+02 - 29 0.1662013177E+03 -0.1678423484E+04 0.1900041345E+02 - 29 0.1662364708E+03 -0.1678121910E+04 0.1900275108E+02 - 29 0.1661724625E+03 -0.1678448110E+04 0.1900176360E+02 - 29 0.1662162709E+03 -0.1678250110E+04 0.1900467744E+02 - 29 0.1661618084E+03 -0.1678634431E+04 0.1899665964E+02 - 29 0.1661422192E+03 -0.1678782441E+04 0.1899696220E+02 - 29 0.1662205488E+03 -0.1678639629E+04 0.1899866901E+02 - 29 0.1661784087E+03 -0.1678770004E+04 0.1899888409E+02 - 29 0.1661680830E+03 -0.1678643758E+04 0.1899569404E+02 - 29 0.1662566488E+03 -0.1678414509E+04 0.1900160072E+02 - 29 0.1661945777E+03 -0.1678325305E+04 0.1900291341E+02 - 29 0.1661628785E+03 -0.1678681939E+04 0.1899732335E+02 - 29 0.1662067204E+03 -0.1678473152E+04 0.1899952228E+02 - 29 0.1661893141E+03 -0.1678490042E+04 0.1900083611E+02 - 29 0.1661979002E+03 -0.1678706335E+04 0.1899864306E+02 - 29 0.1661987484E+03 -0.1678506858E+04 0.1899948202E+02 - 29 0.1662246062E+03 -0.1678297707E+04 0.1900212035E+02 - 29 0.1661463597E+03 -0.1678795656E+04 0.1899598434E+02 - 29 0.1661691815E+03 -0.1678287021E+04 0.1900345721E+02 - 29 0.1662213982E+03 -0.1678292407E+04 0.1899945517E+02 - 29 0.1662501927E+03 -0.1678384669E+04 0.1899999825E+02 - 29 0.1662150289E+03 -0.1678298066E+04 0.1900215022E+02 - 29 0.1662198527E+03 -0.1678420709E+04 0.1899874126E+02 - 29 0.1662901889E+03 -0.1678070996E+04 0.1900190147E+02 - 29 0.1662080318E+03 -0.1678275973E+04 0.1900092146E+02 - 29 0.1662174060E+03 -0.1678180385E+04 0.1900214278E+02 - 29 0.1661752906E+03 -0.1678396127E+04 0.1900053799E+02 - 29 0.1662055203E+03 -0.1678342232E+04 0.1900062819E+02 - 29 0.1662740498E+03 -0.1678352399E+04 0.1899965816E+02 - 29 0.1662028489E+03 -0.1678185533E+04 0.1900292906E+02 - 29 0.1662147877E+03 -0.1678390975E+04 0.1899940959E+02 - 29 0.1662162681E+03 -0.1678561535E+04 0.1899682726E+02 - 29 0.1661962629E+03 -0.1678190144E+04 0.1900414382E+02 - 29 0.1661589874E+03 -0.1678753329E+04 0.1899673456E+02 - 29 0.1662079064E+03 -0.1678301094E+04 0.1899990075E+02 - 29 0.1661667006E+03 -0.1678698450E+04 0.1899693406E+02 - 29 0.1662166002E+03 -0.1678082178E+04 0.1900483764E+02 - 29 0.1662027155E+03 -0.1678338481E+04 0.1900021916E+02 - 29 0.1662426261E+03 -0.1678069674E+04 0.1900197822E+02 - 29 0.1661884465E+03 -0.1678239992E+04 0.1900302164E+02 - 29 0.1661966572E+03 -0.1678668480E+04 0.1899817670E+02 - 29 0.1662105412E+03 -0.1678397505E+04 0.1900033485E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8600000000E+02, Etot,Ep,Ek (eV) = -0.3576739659E+06 -0.3576795070E+06 0.5541110506E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8600000000E+02 0.59539E+03 0.30000E+03 0.32433E+03 0.10000E+03 0.27892E+05 - TOTAL MOMENTUM - 0.18447E+01 -0.16924E+01 0.76870E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.8604625921E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726847E+03 -0.304106E+00 -0.321816E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.304076E+00 0.726647E+03 -0.243966E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.322169E-01 -0.243944E+00 0.728000E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630667094E-02 0.1937330102E-05 0.2051381340E-06 - 0.1937330102E-05 -0.4629389041E-02 0.1554210913E-05 - 0.2051381340E-06 0.1554210913E-05 -0.4638011336E-02 - Position (normalized), move_x, move_y, move_z - 29 0.001605055969304 0.997579404296202 0.991316572131062 1 1 1 - 29 0.159633048343233 0.160115687470235 0.988029530173939 1 1 1 - 29 0.160894749990640 0.990328362842180 0.246532088831328 1 1 1 - 29 0.001070530506196 0.167715561347267 0.258179282519869 1 1 1 - 29 0.978045877220358 0.000346538703559 0.481425261311462 1 1 1 - 29 0.167306268451476 0.152549105062634 0.510366773138060 1 1 1 - 29 0.176162147275276 0.994155590220511 0.749659453542568 1 1 1 - 29 0.995202189059713 0.156110067491396 0.738240520411109 1 1 1 - 29 0.992984476711746 0.321040021967716 0.019287233098701 1 1 1 - 29 0.155265273480371 0.484487851695170 0.017699459086296 1 1 1 - 29 0.165246764798930 0.335744537940961 0.284919940474110 1 1 1 - 29 0.006483742059055 0.509248840224093 0.269181430517520 1 1 1 - 29 0.997557635537039 0.331746775301756 0.502405638306792 1 1 1 - 29 0.168851724045258 0.502570896168210 0.530221860297667 1 1 1 - 29 0.182719202637843 0.323749391711340 0.744513996921089 1 1 1 - 29 0.995987567287382 0.492925901444052 0.769295910558387 1 1 1 - 29 0.993701130251774 0.676606500010165 0.004093248019539 1 1 1 - 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29 0.006075785248513 -0.006153087313162 0.011188567372629 - 29 -0.007052144135496 0.000991093437895 0.011466579972623 - 29 -0.004147093481376 0.000636390730728 -0.008544747352119 - 29 0.001988012238403 -0.007720131227439 0.003565167146090 - 29 0.004202130136448 -0.007171657600683 -0.004806674030222 - 29 -0.007476318014739 0.003062342141837 0.005373566262841 - 29 -0.010543194962991 0.005373904672002 0.003202046808846 - 29 0.006329792714248 -0.002178425681946 -0.004550131897064 - 29 -0.001347318548920 -0.011791184545567 -0.008725104214434 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459058E+06 - 29 0.1662068567E+03 -0.1678569145E+04 0.1899797102E+02 - 29 0.1661923679E+03 -0.1678795911E+04 0.1899755750E+02 - 29 0.1661627586E+03 -0.1678704236E+04 0.1899893769E+02 - 29 0.1661688854E+03 -0.1678397389E+04 0.1900268819E+02 - 29 0.1661977324E+03 -0.1678524326E+04 0.1900165896E+02 - 29 0.1661643811E+03 -0.1678419807E+04 0.1900195950E+02 - 29 0.1662292638E+03 -0.1678299073E+04 0.1900346244E+02 - 29 0.1661999037E+03 -0.1678719302E+04 0.1899548889E+02 - 29 0.1661967333E+03 -0.1678714661E+04 0.1899838328E+02 - 29 0.1662164134E+03 -0.1678705464E+04 0.1899857665E+02 - 29 0.1661645368E+03 -0.1678622632E+04 0.1900152898E+02 - 29 0.1662153221E+03 -0.1678554299E+04 0.1899907886E+02 - 29 0.1661656479E+03 -0.1678508442E+04 0.1900039395E+02 - 29 0.1662110398E+03 -0.1678412912E+04 0.1900236059E+02 - 29 0.1661889144E+03 -0.1678910886E+04 0.1899584531E+02 - 29 0.1661534937E+03 -0.1678565790E+04 0.1900056970E+02 - 29 0.1661939840E+03 -0.1678598141E+04 0.1900000289E+02 - 29 0.1661721108E+03 -0.1678382953E+04 0.1900197399E+02 - 29 0.1661977703E+03 -0.1678653984E+04 0.1899771409E+02 - 29 0.1661653459E+03 -0.1678896499E+04 0.1899606827E+02 - 29 0.1661923657E+03 -0.1678534524E+04 0.1900025298E+02 - 29 0.1661942728E+03 -0.1678927801E+04 0.1899585368E+02 - 29 0.1662330481E+03 -0.1678317362E+04 0.1900164291E+02 - 29 0.1661761122E+03 -0.1678576456E+04 0.1899904564E+02 - 29 0.1662061545E+03 -0.1678746242E+04 0.1899596450E+02 - 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29 0.1662181159E+03 -0.1678563318E+04 0.1899689072E+02 - 29 0.1661943720E+03 -0.1678185316E+04 0.1900402822E+02 - 29 0.1661560510E+03 -0.1678706222E+04 0.1899647859E+02 - 29 0.1662076653E+03 -0.1678291979E+04 0.1899984695E+02 - 29 0.1661641354E+03 -0.1678694069E+04 0.1899681340E+02 - 29 0.1662169178E+03 -0.1678110553E+04 0.1900490947E+02 - 29 0.1662031065E+03 -0.1678345549E+04 0.1900030840E+02 - 29 0.1662509739E+03 -0.1678042221E+04 0.1900222133E+02 - 29 0.1661877097E+03 -0.1678225849E+04 0.1900281981E+02 - 29 0.1661951866E+03 -0.1678664083E+04 0.1899816173E+02 - 29 0.1662186655E+03 -0.1678345619E+04 0.1900022209E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8700000000E+02, Etot,Ep,Ek (eV) = -0.3576748420E+06 -0.3576794791E+06 0.4637193332E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8700000000E+02 0.49826E+03 0.30000E+03 0.32633E+03 0.10000E+03 0.28391E+05 - TOTAL MOMENTUM - 0.16923E+01 -0.15522E+01 0.70506E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9419950126E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726905E+03 -0.218900E+00 -0.543260E-02 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.218909E+00 0.726735E+03 -0.256776E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.542714E-02 -0.256769E+00 0.728011E+03 - Pressure Internal(Hartree/bohr^3) - -0.4631035663E-02 0.1394617707E-05 0.3459312759E-07 - 0.1394617707E-05 -0.4629951737E-02 0.1635871539E-05 - 0.3459312759E-07 0.1635871539E-05 -0.4638078951E-02 - Position (normalized), move_x, move_y, move_z - 29 0.001768970234080 0.997507625938293 0.990971924951487 1 1 1 - 29 0.159884121398749 0.159438852527002 0.988222537416824 1 1 1 - 29 0.161016067323415 0.990557074239597 0.246829325475187 1 1 1 - 29 0.000696153420487 0.167685373973983 0.257965352018136 1 1 1 - 29 0.978046564941077 0.000432062003416 0.481475521143410 1 1 1 - 29 0.167453215212616 0.152422053861381 0.510792818062561 1 1 1 - 29 0.176229896927727 0.994321218435266 0.750348936562375 1 1 1 - 29 0.994790551921445 0.155874968554059 0.738557807624812 1 1 1 - 29 0.992850362482390 0.321359749738424 0.019339088488496 1 1 1 - 29 0.155540477571649 0.484509172854993 0.017489452903380 1 1 1 - 29 0.165057306714909 0.335736354052593 0.284861470214883 1 1 1 - 29 0.006515579136978 0.509143646971049 0.269467213213955 1 1 1 - 29 0.997415494899664 0.331680101256831 0.502373370518587 1 1 1 - 29 0.169206709225899 0.502675530400467 0.530207530605048 1 1 1 - 29 0.182370403956081 0.323286237876614 0.744881619829733 1 1 1 - 29 0.996302503246059 0.493138019180341 0.769607073540680 1 1 1 - 29 0.993708130351094 0.676430452115203 0.004588548899993 1 1 1 - 29 0.167094439301848 0.832640714005267 0.997840825037776 1 1 1 - 29 0.174004741264864 0.668734975623809 0.277160466641232 1 1 1 - 29 0.004360905384556 0.821353208057334 0.264030720295153 1 1 1 - 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29 0.666940943586367 0.502125068789536 0.247770113882885 1 1 1 - 29 0.665986155459213 0.347061348055879 0.504232384294469 1 1 1 - 29 0.832124563772761 0.496851085950096 0.480555589548977 1 1 1 - 29 0.834191755890794 0.337116320696600 0.754634261314471 1 1 1 - 29 0.674082221864797 0.506940401191292 0.755079479075048 1 1 1 - 29 0.668713570260997 0.665752733320640 0.003821865685359 1 1 1 - 29 0.826680050369802 0.844533689655959 0.006306451124435 1 1 1 - 29 0.829428341403566 0.666755499914758 0.243676685216200 1 1 1 - 29 0.668962568600346 0.831949920106096 0.261811671706169 1 1 1 - 29 0.666283847798760 0.663828568322489 0.501080981058466 1 1 1 - 29 0.824366850108506 0.825965060513533 0.501027250856705 1 1 1 - 29 0.838999115774204 0.671854899323957 0.759008261432311 1 1 1 - 29 0.662499536714510 0.819786396860090 0.742381507709293 1 1 1 - Force (-force, eV/Angstrom) - 29 0.232556285551256 0.183008863828658 -0.540167497757601 - 29 -0.187707283101899 -0.351803956114659 -0.482369893977741 - 29 0.036928541256381 -0.451813136311244 -0.576951971164569 - 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29 -0.153851202433945 -0.211923829192788 0.427319102230326 - 29 0.174209069739043 -0.256115053106413 0.268984419962985 - 29 0.045486429099099 -0.765251547006586 -0.010859136744477 - 29 0.268944406376974 0.561025779993424 -0.413988479207499 - 29 -0.433396559445939 0.196743693543843 0.368187305925950 - 29 -0.074639671197915 0.065584491859596 -0.661418700824729 - 29 -0.315358937787488 0.496664315433789 0.139504885314262 - 29 0.119128025465863 -0.313365530328468 0.382677132501821 - 29 0.477252279696045 0.714814873715301 -0.403113147579650 - 29 -0.187759607099205 0.217270712544536 0.253055353379125 - 29 0.318476779653982 0.362492312230897 -0.729673244865200 - 29 0.324640986070288 0.124599874258773 -0.625780263284669 - 29 0.165353534971307 -0.288904003917938 0.133401590634401 - 29 -0.203072172392561 0.066182268859260 -0.212020358297007 - 29 -0.010941419315926 -0.412167326514670 -0.403690795108997 - 29 -0.134107874424667 0.231863906805864 -0.320092837884661 - 29 0.553278913221948 -0.586280272256102 0.293497928755188 - 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29 -0.315497228785176 -0.916486904799649 -0.684329657284228 - Velocity (bohr/fs) - 29 0.003194298933126 -0.001437968764276 -0.004448108647428 - 29 0.004967630596818 -0.013273594598393 0.002598958991408 - 29 0.002382781303005 0.004563818019295 0.003979650320938 - 29 -0.007362359775668 -0.000646312750488 -0.002824748179875 - 29 0.000133841516590 0.001660801582034 0.000702703436946 - 29 0.002852837460972 -0.002460380239308 0.005527800372384 - 29 0.001320028698045 0.003290420694837 0.009041480440441 - 29 -0.008049604034495 -0.004553621919828 0.004174118090856 - 29 -0.002577236883316 0.006358220372737 0.000614975951751 - 29 0.005440817106054 0.000456518225382 -0.002741733556528 - 29 -0.003679763127900 -0.000209243797112 -0.000843821508555 - 29 0.000628441305798 -0.002103378866335 0.003725616214999 - 29 -0.002770423706347 -0.001285435695911 -0.000355278943904 - 29 0.006993265615172 0.001987750100009 -0.000244349084050 - 29 -0.006994451722414 -0.009091641539690 0.004858095004931 - 29 0.006216586080619 0.004175700479765 0.004040051384689 - 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29 -0.001164695704623 0.009553103994553 -0.000469482481033 - 29 -0.003004359630971 -0.002100831819964 0.008702951079553 - 29 -0.000809305890529 -0.004893846724185 -0.001058533597334 - 29 0.001030102704859 -0.006904651232488 0.005854059998495 - 29 0.007931886706476 0.009267051040721 0.000208196575185 - 29 -0.003466985916430 -0.000712839654889 -0.001045847815081 - 29 -0.006416861139638 0.003740841334536 0.007362583733417 - 29 -0.007115288645944 -0.005347257594097 -0.001327709246976 - 29 0.000249213773177 0.000165948221228 -0.001159856664252 - 29 0.001716890733595 -0.000479106983344 0.001216637584668 - 29 0.003075824693133 -0.002115869614569 -0.006454599609231 - 29 -0.005449884765129 0.002998135402575 0.007313276490973 - 29 0.003496146690904 -0.008509707440852 0.003708945690957 - 29 0.007013343445219 0.001623144633152 0.000194213532178 - 29 -0.003755168049821 0.001838788484031 0.003443025868947 - 29 0.003764567894998 -0.002901510466688 0.003291995329621 - 29 0.000242821591719 0.002965882691756 -0.008865887806140 - 29 0.005090024671072 0.000222620407416 0.007093070936791 - 29 0.010120837673929 0.002198227969843 -0.006136461127991 - 29 -0.004317830018521 -0.002763063854744 0.002125169215470 - 29 0.002361654325386 0.002453809518492 -0.001753071379241 - 29 0.006732543391383 0.006904418327153 0.001752176387985 - 29 -0.001857581405064 -0.006802909217810 -0.007678364361166 - 29 -0.002662368063292 0.009509446079439 0.000404634881094 - 29 -0.004658779877013 -0.001121299574316 0.002273443948654 - 29 0.006451236729293 0.002190837536581 0.002059406009924 - 29 0.007190698799797 -0.006074787904710 0.007243298325967 - 29 0.002851364961053 -0.000675785324695 -0.006443766391638 - 29 -0.004552773677599 0.002375709771890 0.004044579922691 - 29 0.000116523554736 -0.003516919828675 -0.002023897528031 - 29 0.005564086298992 -0.005707096519831 0.010287258228005 - 29 -0.006417912526925 0.000923237531908 0.010594359510926 - 29 -0.003708574793675 0.000415128273822 -0.007910050620397 - 29 0.001911192317283 -0.006993214838899 0.003423949894007 - 29 0.003761071331064 -0.006519567317794 -0.004551260729292 - 29 -0.006793221618166 0.002684777682439 0.004984270366862 - 29 -0.009475030403176 0.005008901798416 0.002930894425604 - 29 0.005728707163232 -0.002084130857587 -0.004159219564398 - 29 -0.001151337773120 -0.010574466753225 -0.007826365142835 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459064E+06 - 29 0.1662098206E+03 -0.1678568844E+04 0.1899801398E+02 - 29 0.1661940880E+03 -0.1678779157E+04 0.1899746244E+02 - 29 0.1661615006E+03 -0.1678715512E+04 0.1899894681E+02 - 29 0.1661679969E+03 -0.1678409190E+04 0.1900273619E+02 - 29 0.1661972773E+03 -0.1678536957E+04 0.1900177795E+02 - 29 0.1661617501E+03 -0.1678434623E+04 0.1900190039E+02 - 29 0.1662349524E+03 -0.1678295008E+04 0.1900359624E+02 - 29 0.1662039936E+03 -0.1678698091E+04 0.1899564601E+02 - 29 0.1661939070E+03 -0.1678726945E+04 0.1899835323E+02 - 29 0.1662198084E+03 -0.1678680392E+04 0.1899880279E+02 - 29 0.1661626876E+03 -0.1678632791E+04 0.1900144273E+02 - 29 0.1662126705E+03 -0.1678550861E+04 0.1899891163E+02 - 29 0.1661657255E+03 -0.1678505928E+04 0.1900033534E+02 - 29 0.1662083840E+03 -0.1678415442E+04 0.1900224579E+02 - 29 0.1661854133E+03 -0.1678904717E+04 0.1899572719E+02 - 29 0.1661508231E+03 -0.1678582291E+04 0.1900050274E+02 - 29 0.1661916735E+03 -0.1678605287E+04 0.1899994723E+02 - 29 0.1661754097E+03 -0.1678384873E+04 0.1900204299E+02 - 29 0.1661980950E+03 -0.1678657421E+04 0.1899776997E+02 - 29 0.1661644240E+03 -0.1678907880E+04 0.1899607892E+02 - 29 0.1661927107E+03 -0.1678538172E+04 0.1900032669E+02 - 29 0.1661930394E+03 -0.1678898748E+04 0.1899572525E+02 - 29 0.1662368005E+03 -0.1678294293E+04 0.1900178813E+02 - 29 0.1661748555E+03 -0.1678567493E+04 0.1899896368E+02 - 29 0.1662105049E+03 -0.1678726026E+04 0.1899616982E+02 - 29 0.1662054336E+03 -0.1678332161E+04 0.1900306235E+02 - 29 0.1661666367E+03 -0.1678541434E+04 0.1899830924E+02 - 29 0.1662311061E+03 -0.1678523631E+04 0.1899913031E+02 - 29 0.1662292682E+03 -0.1678182479E+04 0.1900522544E+02 - 29 0.1662310112E+03 -0.1678316847E+04 0.1899971975E+02 - 29 0.1661974718E+03 -0.1678435379E+04 0.1900025763E+02 - 29 0.1662489174E+03 -0.1678087397E+04 0.1900297038E+02 - 29 0.1661745250E+03 -0.1678451010E+04 0.1900189606E+02 - 29 0.1662090455E+03 -0.1678223696E+04 0.1900422926E+02 - 29 0.1661553714E+03 -0.1678637918E+04 0.1899658258E+02 - 29 0.1661390830E+03 -0.1678790733E+04 0.1899695942E+02 - 29 0.1662200813E+03 -0.1678629996E+04 0.1899877313E+02 - 29 0.1661715797E+03 -0.1678737715E+04 0.1899823323E+02 - 29 0.1661654357E+03 -0.1678685673E+04 0.1899573637E+02 - 29 0.1662692499E+03 -0.1678358964E+04 0.1900163806E+02 - 29 0.1661989717E+03 -0.1678327413E+04 0.1900314668E+02 - 29 0.1661612749E+03 -0.1678699183E+04 0.1899720748E+02 - 29 0.1662101382E+03 -0.1678459716E+04 0.1899969799E+02 - 29 0.1661841443E+03 -0.1678510679E+04 0.1900072449E+02 - 29 0.1662012165E+03 -0.1678690855E+04 0.1899869555E+02 - 29 0.1662015028E+03 -0.1678478602E+04 0.1899915643E+02 - 29 0.1662305511E+03 -0.1678276894E+04 0.1900222105E+02 - 29 0.1661466434E+03 -0.1678766407E+04 0.1899610173E+02 - 29 0.1661634966E+03 -0.1678308513E+04 0.1900350031E+02 - 29 0.1662249039E+03 -0.1678315464E+04 0.1899969880E+02 - 29 0.1662447511E+03 -0.1678410777E+04 0.1900017403E+02 - 29 0.1662055395E+03 -0.1678298446E+04 0.1900173287E+02 - 29 0.1662144783E+03 -0.1678447276E+04 0.1899865056E+02 - 29 0.1663004581E+03 -0.1678041455E+04 0.1900201631E+02 - 29 0.1662186398E+03 -0.1678286883E+04 0.1900128591E+02 - 29 0.1662165578E+03 -0.1678172326E+04 0.1900190531E+02 - 29 0.1661753828E+03 -0.1678414439E+04 0.1900061016E+02 - 29 0.1662119555E+03 -0.1678312494E+04 0.1900073416E+02 - 29 0.1662830151E+03 -0.1678320117E+04 0.1899989407E+02 - 29 0.1662099449E+03 -0.1678112774E+04 0.1900273246E+02 - 29 0.1662175882E+03 -0.1678397628E+04 0.1899951561E+02 - 29 0.1662195816E+03 -0.1678557559E+04 0.1899690196E+02 - 29 0.1661928240E+03 -0.1678189640E+04 0.1900395850E+02 - 29 0.1661535825E+03 -0.1678669884E+04 0.1899633735E+02 - 29 0.1662072020E+03 -0.1678267090E+04 0.1899968301E+02 - 29 0.1661625280E+03 -0.1678721410E+04 0.1899686444E+02 - 29 0.1662167020E+03 -0.1678114800E+04 0.1900482773E+02 - 29 0.1662028391E+03 -0.1678326418E+04 0.1900022923E+02 - 29 0.1662583908E+03 -0.1677995094E+04 0.1900229442E+02 - 29 0.1661883286E+03 -0.1678258851E+04 0.1900289053E+02 - 29 0.1661943208E+03 -0.1678679876E+04 0.1899827736E+02 - 29 0.1662273115E+03 -0.1678330005E+04 0.1900035521E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8800000000E+02, Etot,Ep,Ek (eV) = -0.3576756366E+06 -0.3576794455E+06 0.3808865514E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8800000000E+02 0.40926E+03 0.30000E+03 0.32727E+03 0.10000E+03 0.28800E+05 - TOTAL MOMENTUM - 0.15400E+01 -0.14118E+01 0.64143E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9869263245E-01 - Lattice vector (Angstrom) - 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29 0.002212493106264 0.002029269485301 -0.001639066066407 - 29 0.006095017057476 0.006171999031577 0.001576475605247 - 29 -0.001905236918352 -0.006224544635759 -0.006855539845995 - 29 -0.002567354134313 0.008503511870303 0.000425307631763 - 29 -0.004296796001180 -0.001012720238600 0.001882392706911 - 29 0.005998731140205 0.002089492491745 0.001686638217662 - 29 0.006451858217250 -0.005566057905482 0.006620101372032 - 29 0.002493164232274 -0.000757653885966 -0.005820920941794 - 29 -0.004075274002547 0.002282445028360 0.003971380609443 - 29 0.000201833582556 -0.003162343330590 -0.001866953583721 - 29 0.005049935694699 -0.005245431599140 0.009373422060143 - 29 -0.005778383806739 0.000852041018266 0.009707285284424 - 29 -0.003273490083292 0.000206506980955 -0.007262814903274 - 29 0.001826653607796 -0.006263557876842 0.003269041885849 - 29 0.003325692379274 -0.005863742980872 -0.004278170101473 - 29 -0.006103817636280 0.002308795613347 0.004583263482407 - 29 -0.008410642386053 0.004633424340233 0.002656583764844 - 29 0.005126617133532 -0.001982639819589 -0.003762108858022 - 29 -0.000960443378237 -0.009365060511520 -0.006926349790866 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459065E+06 - 29 0.1662123298E+03 -0.1678554410E+04 0.1899795500E+02 - 29 0.1661963934E+03 -0.1678774287E+04 0.1899742463E+02 - 29 0.1661600043E+03 -0.1678702148E+04 0.1899878368E+02 - 29 0.1661674002E+03 -0.1678414670E+04 0.1900275494E+02 - 29 0.1661968252E+03 -0.1678537443E+04 0.1900181176E+02 - 29 0.1661592133E+03 -0.1678435713E+04 0.1900179254E+02 - 29 0.1662397382E+03 -0.1678262617E+04 0.1900351013E+02 - 29 0.1662082039E+03 -0.1678685481E+04 0.1899582471E+02 - 29 0.1661908829E+03 -0.1678706261E+04 0.1899813671E+02 - 29 0.1662232815E+03 -0.1678672020E+04 0.1899908683E+02 - 29 0.1661609291E+03 -0.1678638718E+04 0.1900134535E+02 - 29 0.1662103024E+03 -0.1678553035E+04 0.1899879273E+02 - 29 0.1661658279E+03 -0.1678503935E+04 0.1900027267E+02 - 29 0.1662062049E+03 -0.1678433048E+04 0.1900221645E+02 - 29 0.1661825779E+03 -0.1678917168E+04 0.1899568443E+02 - 29 0.1661481521E+03 -0.1678587672E+04 0.1900039010E+02 - 29 0.1661894397E+03 -0.1678601575E+04 0.1899984051E+02 - 29 0.1661781566E+03 -0.1678365788E+04 0.1900196141E+02 - 29 0.1661984549E+03 -0.1678666195E+04 0.1899784217E+02 - 29 0.1661640744E+03 -0.1678929986E+04 0.1899613824E+02 - 29 0.1661930967E+03 -0.1678545101E+04 0.1900039696E+02 - 29 0.1661926931E+03 -0.1678907317E+04 0.1899577009E+02 - 29 0.1662406557E+03 -0.1678290594E+04 0.1900196740E+02 - 29 0.1661741386E+03 -0.1678573502E+04 0.1899895365E+02 - 29 0.1662149455E+03 -0.1678714592E+04 0.1899636641E+02 - 29 0.1662026529E+03 -0.1678337152E+04 0.1900295028E+02 - 29 0.1661664086E+03 -0.1678551366E+04 0.1899825702E+02 - 29 0.1662298763E+03 -0.1678533021E+04 0.1899920983E+02 - 29 0.1662256785E+03 -0.1678193043E+04 0.1900507913E+02 - 29 0.1662364945E+03 -0.1678313397E+04 0.1899997467E+02 - 29 0.1661958928E+03 -0.1678435587E+04 0.1900013311E+02 - 29 0.1662538062E+03 -0.1678046855E+04 0.1900287272E+02 - 29 0.1661749224E+03 -0.1678436483E+04 0.1900182784E+02 - 29 0.1662067963E+03 -0.1678249301E+04 0.1900424082E+02 - 29 0.1661526321E+03 -0.1678642149E+04 0.1899654859E+02 - 29 0.1661373851E+03 -0.1678785382E+04 0.1899690698E+02 - 29 0.1662204875E+03 -0.1678647076E+04 0.1899892159E+02 - 29 0.1661701880E+03 -0.1678788774E+04 0.1899831679E+02 - 29 0.1661637878E+03 -0.1678686637E+04 0.1899559467E+02 - 29 0.1662757932E+03 -0.1678378355E+04 0.1900187465E+02 - 29 0.1662004773E+03 -0.1678302894E+04 0.1900306543E+02 - 29 0.1661604683E+03 -0.1678705209E+04 0.1899713307E+02 - 29 0.1662115497E+03 -0.1678460234E+04 0.1899979797E+02 - 29 0.1661818310E+03 -0.1678510616E+04 0.1900061995E+02 - 29 0.1662027933E+03 -0.1678700003E+04 0.1899877439E+02 - 29 0.1662032645E+03 -0.1678489484E+04 0.1899915231E+02 - 29 0.1662329092E+03 -0.1678272980E+04 0.1900224759E+02 - 29 0.1661471509E+03 -0.1678766163E+04 0.1899619201E+02 - 29 0.1661613198E+03 -0.1678316424E+04 0.1900348392E+02 - 29 0.1662259015E+03 -0.1678285134E+04 0.1899957355E+02 - 29 0.1662423300E+03 -0.1678407365E+04 0.1900010865E+02 - 29 0.1662021627E+03 -0.1678329503E+04 0.1900172988E+02 - 29 0.1662117703E+03 -0.1678439907E+04 0.1899847920E+02 - 29 0.1663045790E+03 -0.1678026485E+04 0.1900202606E+02 - 29 0.1662228853E+03 -0.1678254598E+04 0.1900117461E+02 - 29 0.1662167489E+03 -0.1678180239E+04 0.1900187830E+02 - 29 0.1661753983E+03 -0.1678411008E+04 0.1900058282E+02 - 29 0.1662148848E+03 -0.1678303310E+04 0.1900080024E+02 - 29 0.1662868328E+03 -0.1678303661E+04 0.1899992553E+02 - 29 0.1662145078E+03 -0.1678138833E+04 0.1900297234E+02 - 29 0.1662182916E+03 -0.1678390290E+04 0.1899943661E+02 - 29 0.1662208121E+03 -0.1678556738E+04 0.1899692063E+02 - 29 0.1661913932E+03 -0.1678193086E+04 0.1900386567E+02 - 29 0.1661530970E+03 -0.1678713705E+04 0.1899662020E+02 - 29 0.1662075249E+03 -0.1678281714E+04 0.1899973311E+02 - 29 0.1661610680E+03 -0.1678745157E+04 0.1899691045E+02 - 29 0.1662159595E+03 -0.1678096830E+04 0.1900461782E+02 - 29 0.1662027404E+03 -0.1678317189E+04 0.1900019753E+02 - 29 0.1662656244E+03 -0.1677968765E+04 0.1900243652E+02 - 29 0.1661884097E+03 -0.1678267623E+04 0.1900281331E+02 - 29 0.1661931934E+03 -0.1678681907E+04 0.1899827247E+02 - 29 0.1662364254E+03 -0.1678354908E+04 0.1900068703E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.8900000000E+02, Etot,Ep,Ek (eV) = -0.3576763166E+06 -0.3576794098E+06 0.3093211256E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.8900000000E+02 0.33236E+03 0.30000E+03 0.32733E+03 0.10000E+03 0.29132E+05 - TOTAL MOMENTUM - 0.13951E+01 -0.12780E+01 0.58094E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.1000235205E+00 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726798E+03 -0.129269E+00 -0.142432E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.129283E+00 0.726668E+03 -0.249702E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): -0.142205E-01 -0.249707E+00 0.727828E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630353609E-02 0.8236029180E-06 0.9066963663E-07 - 0.8236029180E-06 -0.4629526777E-02 0.1590841200E-05 - 0.9066963663E-07 0.1590841200E-05 -0.4636915171E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002045330456516 0.997375353885235 0.990403313355745 1 1 1 - 29 0.160328682693695 0.158273682092971 0.988587237631370 1 1 1 - 29 0.161226000581618 0.990973052159304 0.247381063698535 1 1 1 - 29 0.000045879592836 0.167618065862523 0.257585016266292 1 1 1 - 29 0.978081930387229 0.000574470023665 0.481581608461639 1 1 1 - 29 0.167698019996015 0.152212062465809 0.511508326826390 1 1 1 - 29 0.176344093253725 0.994618324115426 0.751547299074461 1 1 1 - 29 0.994088645194799 0.155486419869169 0.739114926950691 1 1 1 - 29 0.992634608290356 0.321935070783097 0.019401725532585 1 1 1 - 29 0.156026550617224 0.484556659739928 0.017129984594336 1 1 1 - 29 0.164741131218764 0.335708306461196 0.284727299494435 1 1 1 - 29 0.006571590064617 0.508951065258215 0.269954878340086 1 1 1 - 29 0.997175704953145 0.331571591644933 0.502346249890057 1 1 1 - 29 0.169826893750866 0.502837373295735 0.530158939880485 1 1 1 - 29 0.181726063575866 0.322486351057534 0.745536705717482 1 1 1 - 29 0.996856292308613 0.493507732438385 0.770131040169222 1 1 1 - 29 0.993736997272969 0.676112803269570 0.005451103275181 1 1 1 - 29 0.167490877608756 0.833066701477589 0.998097404223240 1 1 1 - 29 0.173907796470407 0.668781580738220 0.277139482488183 1 1 1 - 29 0.004944994668441 0.821114693376292 0.263888597800854 1 1 1 - 29 0.000072348299659 0.662450256512181 0.526528579015837 1 1 1 - 29 0.180001654454317 0.826895303472376 0.522932354535567 1 1 1 - 29 0.164681525187146 0.654169400693570 0.778178216700928 1 1 1 - 29 0.003080326096047 0.844739511255278 0.736332545280713 1 1 1 - 29 0.329395597766667 0.006104051683068 0.011775276357433 1 1 1 - 29 0.502542900678309 0.162486401749082 0.979457712565025 1 1 1 - 29 0.501375732819535 0.009037641836356 0.250822681148162 1 1 1 - 29 0.330967860192569 0.162743188767525 0.265623500606914 1 1 1 - 29 0.345832958554126 0.003841563384527 0.495204702223283 1 1 1 - 29 0.510159192306355 0.177052678698714 0.503598436855135 1 1 1 - 29 0.513875610164922 0.004851306087984 0.726343578879907 1 1 1 - 29 0.343072344027185 0.162475701174088 0.738050164610576 1 1 1 - 29 0.328345451539139 0.317254182628324 0.017762951342182 1 1 1 - 29 0.499869252082135 0.503549646712952 0.015729696024396 1 1 1 - 29 0.502583637396643 0.325575093169473 0.236405230412344 1 1 1 - 29 0.330528248810505 0.498228949106043 0.256210343500534 1 1 1 - 29 0.348741122551187 0.329258586601672 0.509133559081874 1 1 1 - 29 0.502085875585382 0.501016285249432 0.506747438682867 1 1 1 - 29 0.498834708420716 0.336336950832446 0.774958514744817 1 1 1 - 29 0.327321910654512 0.498225876762996 0.808040503867654 1 1 1 - 29 0.330874392917358 0.671190895622809 0.028549567920814 1 1 1 - 29 0.507708561492052 0.829310579055864 0.015250035009291 1 1 1 - 29 0.499834629792816 0.666708583284465 0.277065964514277 1 1 1 - 29 0.336589994067235 0.841264957396195 0.253682050764786 1 1 1 - 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29 0.1661934986E+03 -0.1678546561E+04 0.1900045064E+02 - 29 0.1661925729E+03 -0.1678917741E+04 0.1899587139E+02 - 29 0.1662439786E+03 -0.1678260828E+04 0.1900199732E+02 - 29 0.1661736255E+03 -0.1678580001E+04 0.1899899112E+02 - 29 0.1662187801E+03 -0.1678689172E+04 0.1899647898E+02 - 29 0.1662004907E+03 -0.1678357383E+04 0.1900297663E+02 - 29 0.1661665826E+03 -0.1678565813E+04 0.1899824577E+02 - 29 0.1662284217E+03 -0.1678523250E+04 0.1899921224E+02 - 29 0.1662222506E+03 -0.1678200781E+04 0.1900496595E+02 - 29 0.1662411015E+03 -0.1678290186E+04 0.1900008685E+02 - 29 0.1661949453E+03 -0.1678449224E+04 0.1900014006E+02 - 29 0.1662588829E+03 -0.1678042301E+04 0.1900303040E+02 - 29 0.1661757244E+03 -0.1678440778E+04 0.1900190658E+02 - 29 0.1662043587E+03 -0.1678246521E+04 0.1900412047E+02 - 29 0.1661504571E+03 -0.1678644846E+04 0.1899654485E+02 - 29 0.1661363703E+03 -0.1678798456E+04 0.1899699525E+02 - 29 0.1662208269E+03 -0.1678644279E+04 0.1899897432E+02 - 29 0.1661679681E+03 -0.1678770650E+04 0.1899801947E+02 - 29 0.1661622677E+03 -0.1678680377E+04 0.1899545716E+02 - 29 0.1662813542E+03 -0.1678359448E+04 0.1900191075E+02 - 29 0.1662020083E+03 -0.1678276912E+04 0.1900300512E+02 - 29 0.1661599017E+03 -0.1678712183E+04 0.1899709484E+02 - 29 0.1662129247E+03 -0.1678457450E+04 0.1899985947E+02 - 29 0.1661802109E+03 -0.1678531994E+04 0.1900066686E+02 - 29 0.1662043680E+03 -0.1678699480E+04 0.1899880982E+02 - 29 0.1662049851E+03 -0.1678498092E+04 0.1899914064E+02 - 29 0.1662352997E+03 -0.1678266220E+04 0.1900226218E+02 - 29 0.1661472891E+03 -0.1678746308E+04 0.1899620106E+02 - 29 0.1661593942E+03 -0.1678324528E+04 0.1900348285E+02 - 29 0.1662277794E+03 -0.1678292080E+04 0.1899968004E+02 - 29 0.1662399769E+03 -0.1678392824E+04 0.1900000406E+02 - 29 0.1661986358E+03 -0.1678328798E+04 0.1900157624E+02 - 29 0.1662098691E+03 -0.1678456745E+04 0.1899849627E+02 - 29 0.1663085030E+03 -0.1678027021E+04 0.1900211990E+02 - 29 0.1662272849E+03 -0.1678244884E+04 0.1900122154E+02 - 29 0.1662170666E+03 -0.1678196460E+04 0.1900192018E+02 - 29 0.1661757811E+03 -0.1678401291E+04 0.1900052101E+02 - 29 0.1662176425E+03 -0.1678297383E+04 0.1900087639E+02 - 29 0.1662898257E+03 -0.1678270533E+04 0.1899986299E+02 - 29 0.1662176951E+03 -0.1678108396E+04 0.1900286738E+02 - 29 0.1662193161E+03 -0.1678386872E+04 0.1899943441E+02 - 29 0.1662219207E+03 -0.1678553554E+04 0.1899695041E+02 - 29 0.1661898619E+03 -0.1678184206E+04 0.1900371122E+02 - 29 0.1661518756E+03 -0.1678698198E+04 0.1899655854E+02 - 29 0.1662081772E+03 -0.1678290009E+04 0.1899976597E+02 - 29 0.1661592882E+03 -0.1678734230E+04 0.1899677620E+02 - 29 0.1662158931E+03 -0.1678104134E+04 0.1900457587E+02 - 29 0.1662030673E+03 -0.1678330031E+04 0.1900030834E+02 - 29 0.1662728659E+03 -0.1677957022E+04 0.1900263936E+02 - 29 0.1661883553E+03 -0.1678262234E+04 0.1900265594E+02 - 29 0.1661921260E+03 -0.1678671960E+04 0.1899820737E+02 - 29 0.1662442615E+03 -0.1678341105E+04 0.1900076141E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9000000000E+02, Etot,Ep,Ek (eV) = -0.3576768748E+06 -0.3576793747E+06 0.2499879121E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9000000000E+02 0.26861E+03 0.30000E+03 0.32668E+03 0.10000E+03 0.29401E+05 - TOTAL MOMENTUM - 0.12620E+01 -0.11557E+01 0.52549E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9873266715E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726812E+03 -0.827399E-01 0.134566E-02 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.827060E-01 0.726699E+03 -0.255260E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.132938E-02 -0.255217E+00 0.727815E+03 - Pressure Internal(Hartree/bohr^3) - -0.4630439364E-02 0.5270193979E-06 -0.8521222278E-08 - 0.5270193979E-06 -0.4629721258E-02 0.1626095598E-05 - -0.8521222278E-08 0.1626095598E-05 -0.4636830598E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002159076341043 0.997314669220827 0.990175755499245 1 1 1 - 29 0.160523024180211 0.157780751710910 0.988758990129198 1 1 1 - 29 0.161315498985250 0.991160570334067 0.247635815300042 1 1 1 - 29 0.999767702166034 0.167581712443519 0.257417408734305 1 1 1 - 29 0.978114793601924 0.000631901264811 0.481637019321368 1 1 1 - 29 0.167797402872436 0.152127513257706 0.511801841378926 1 1 1 - 29 0.176391104939618 0.994750167409189 0.752059898847536 1 1 1 - 29 0.993795489012717 0.155330479112504 0.739356163372690 1 1 1 - 29 0.992551405087057 0.322191369770099 0.019414651392546 1 1 1 - 29 0.156238420576734 0.484582194501334 0.016979709878072 1 1 1 - 29 0.164612260522647 0.335688936882423 0.284653550920538 1 1 1 - 29 0.006595974995198 0.508863554167342 0.270159473053921 1 1 1 - 29 0.997076907936950 0.331528901496216 0.502349770471000 1 1 1 - 29 0.170094233768872 0.502896243055942 0.530126605360755 1 1 1 - 29 0.181430235189353 0.322146346903322 0.745825820402493 1 1 1 - 29 0.997096965280271 0.493666631742983 0.770347112091832 1 1 1 - 29 0.993758075078800 0.675970736993325 0.005821659264414 1 1 1 - 29 0.167659000740264 0.833247630447713 0.998216656589486 1 1 1 - 29 0.173864842329466 0.668799008768474 0.277122427689038 1 1 1 - 29 0.005190014258585 0.821021060891579 0.263829972535308 1 1 1 - 29 0.000157464848822 0.662578815257108 0.526667903528597 1 1 1 - 29 0.179931422424685 0.826816282977130 0.523543629553699 1 1 1 - 29 0.165032756020891 0.654263646745645 0.778470653587058 1 1 1 - 29 0.003194720731169 0.844493423248819 0.736724528963536 1 1 1 - 29 0.329194620022750 0.005867085996432 0.011539509669392 1 1 1 - 29 0.502402896743162 0.162602617370562 0.979833618724441 1 1 1 - 29 0.501218177167757 0.009305370003794 0.251229549193351 1 1 1 - 29 0.331164948628668 0.162723935188231 0.265327196747466 1 1 1 - 29 0.345832318697269 0.003565434901427 0.495288220166216 1 1 1 - 29 0.510127325596160 0.177076822091578 0.503922065059530 1 1 1 - 29 0.513833025666545 0.005188265047738 0.726635835951329 1 1 1 - 29 0.343024575056541 0.162662889590336 0.737913994960340 1 1 1 - 29 0.328356177580760 0.317320752478393 0.017691885898789 1 1 1 - 29 0.499831565370485 0.503910485968623 0.015713928925082 1 1 1 - 29 0.502469957577083 0.325508464273443 0.236920488799315 1 1 1 - 29 0.330501861330559 0.498035341332762 0.256165550294557 1 1 1 - 29 0.348762659563233 0.329015152631235 0.509453478425813 1 1 1 - 29 0.502382372763968 0.501363653308570 0.506771974589292 1 1 1 - 29 0.498709769674368 0.336321643404731 0.774869055736840 1 1 1 - 29 0.327088561534995 0.498364455588047 0.808407377806446 1 1 1 - 29 0.330610245547341 0.670983144741961 0.028454720925675 1 1 1 - 29 0.507712009397229 0.829329142827447 0.015182856433363 1 1 1 - 29 0.499886918354655 0.666687664114095 0.277095048893006 1 1 1 - 29 0.336709323231976 0.841173360218809 0.253324921221264 1 1 1 - 29 0.332642144352311 0.656839280334151 0.545323218171520 1 1 1 - 29 0.505185040822071 0.826317301174276 0.506857039203063 1 1 1 - 29 0.503416521881477 0.662219137516241 0.775131222613581 1 1 1 - 29 0.345070705839211 0.835995094066147 0.773896680613541 1 1 1 - 29 0.665827780577865 0.999455569117206 0.984916891309749 1 1 1 - 29 0.838827190306396 0.159427762846919 0.986508476738754 1 1 1 - 29 0.823326413555206 0.009227536341184 0.244565294029056 1 1 1 - 29 0.662887722540160 0.166590938491880 0.229552269361383 1 1 1 - 29 0.673144816688481 0.005564291709757 0.492341680293860 1 1 1 - 29 0.826347445872430 0.179714525560251 0.500380110774965 1 1 1 - 29 0.829805122903928 0.000313252534670 0.743753542478518 1 1 1 - 29 0.677522964955493 0.174259820178916 0.741353187928602 1 1 1 - 29 0.677966134839196 0.343937482016089 0.995618855259877 1 1 1 - 29 0.843323729225783 0.498441335789398 0.026736811766468 1 1 1 - 29 0.824781139211408 0.324742516543036 0.259793492349707 1 1 1 - 29 0.667831700268246 0.501348048223999 0.249154903389002 1 1 1 - 29 0.666325694039321 0.346945425011143 0.503022376820781 1 1 1 - 29 0.831562624986165 0.497177509475931 0.481416712087163 1 1 1 - 29 0.834226732872493 0.336679091281935 0.754241866433344 1 1 1 - 29 0.674784074856232 0.506207104793447 0.757037222684287 1 1 1 - 29 0.667914229512182 0.665872043063856 0.005855360860461 1 1 1 - 29 0.826231932956942 0.844549927455287 0.004783342778706 1 1 1 - 29 0.829688964547286 0.665891396682754 0.244376053150039 1 1 1 - 29 0.669418464705761 0.831139121679558 0.260904094458905 1 1 1 - 29 0.665440544968344 0.664139603996925 0.502042577570068 1 1 1 - 29 0.823212091008415 0.826615312816698 0.501580430115689 1 1 1 - 29 0.839706081177234 0.671572620740619 0.758225843916956 1 1 1 - 29 0.662372228079022 0.818502017250199 0.740957953975143 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 0.002159076341043 -0.002685330779172 -0.009824244500754 1 1 1 - 29 0.160523024180211 0.157780751710911 -0.011241009870801 1 1 1 - 29 0.161315498985250 -0.008839429665934 0.247635815300043 1 1 1 - 29 -0.000232297833967 0.167581712443519 0.257417408734305 1 1 1 - 29 -0.021885206398076 0.000631901264811 0.481637019321367 1 1 1 - 29 0.167797402872436 0.152127513257705 0.511801841378925 1 1 1 - 29 0.176391104939618 -0.005249832590810 0.752059898847537 1 1 1 - 29 -0.006204510987283 0.155330479112503 0.739356163372691 1 1 1 - 29 -0.007448594912942 0.322191369770098 0.019414651392546 1 1 1 - 29 0.156238420576735 0.484582194501334 0.016979709878072 1 1 1 - 29 0.164612260522647 0.335688936882423 0.284653550920538 1 1 1 - 29 0.006595974995198 0.508863554167343 0.270159473053921 1 1 1 - 29 -0.002923092063051 0.331528901496217 0.502349770471000 1 1 1 - 29 0.170094233768873 0.502896243055942 0.530126605360757 1 1 1 - 29 0.181430235189353 0.322146346903324 0.745825820402494 1 1 1 - 29 -0.002903034719729 0.493666631742982 0.770347112091832 1 1 1 - 29 -0.006241924921199 0.675970736993324 0.005821659264414 1 1 1 - 29 0.167659000740265 0.833247630447715 -0.001783343410515 1 1 1 - 29 0.173864842329466 0.668799008768474 0.277122427689038 1 1 1 - 29 0.005190014258584 0.821021060891579 0.263829972535308 1 1 1 - 29 0.000157464848823 0.662578815257109 0.526667903528597 1 1 1 - 29 0.179931422424685 0.826816282977130 0.523543629553698 1 1 1 - 29 0.165032756020890 0.654263646745645 0.778470653587058 1 1 1 - 29 0.003194720731167 0.844493423248818 0.736724528963536 1 1 1 - 29 0.329194620022750 0.005867085996431 0.011539509669392 1 1 1 - 29 0.502402896743162 0.162602617370561 -0.020166381275558 1 1 1 - 29 0.501218177167757 0.009305370003793 0.251229549193351 1 1 1 - 29 0.331164948628667 0.162723935188230 0.265327196747466 1 1 1 - 29 0.345832318697269 0.003565434901428 0.495288220166216 1 1 1 - 29 0.510127325596158 0.177076822091577 0.503922065059530 1 1 1 - 29 0.513833025666546 0.005188265047739 0.726635835951328 1 1 1 - 29 0.343024575056540 0.162662889590337 0.737913994960342 1 1 1 - 29 0.328356177580760 0.317320752478393 0.017691885898788 1 1 1 - 29 0.499831565370486 0.503910485968624 0.015713928925082 1 1 1 - 29 0.502469957577084 0.325508464273443 0.236920488799316 1 1 1 - 29 0.330501861330559 0.498035341332762 0.256165550294557 1 1 1 - 29 0.348762659563233 0.329015152631234 0.509453478425813 1 1 1 - 29 0.502382372763970 0.501363653308570 0.506771974589292 1 1 1 - 29 0.498709769674368 0.336321643404731 0.774869055736839 1 1 1 - 29 0.327088561534995 0.498364455588046 0.808407377806445 1 1 1 - 29 0.330610245547341 0.670983144741962 0.028454720925675 1 1 1 - 29 0.507712009397229 0.829329142827446 0.015182856433363 1 1 1 - 29 0.499886918354655 0.666687664114095 0.277095048893006 1 1 1 - 29 0.336709323231975 0.841173360218808 0.253324921221264 1 1 1 - 29 0.332642144352311 0.656839280334150 0.545323218171520 1 1 1 - 29 0.505185040822071 0.826317301174276 0.506857039203062 1 1 1 - 29 0.503416521881477 0.662219137516242 0.775131222613581 1 1 1 - 29 0.345070705839210 0.835995094066147 0.773896680613540 1 1 1 - 29 0.665827780577864 -0.000544430882795 -0.015083108690251 1 1 1 - 29 0.838827190306396 0.159427762846918 -0.013491523261246 1 1 1 - 29 0.823326413555207 0.009227536341184 0.244565294029056 1 1 1 - 29 0.662887722540160 0.166590938491880 0.229552269361384 1 1 1 - 29 0.673144816688482 0.005564291709757 0.492341680293861 1 1 1 - 29 0.826347445872431 0.179714525560250 0.500380110774966 1 1 1 - 29 0.829805122903928 0.000313252534670 0.743753542478517 1 1 1 - 29 0.677522964955494 0.174259820178917 0.741353187928600 1 1 1 - 29 0.677966134839197 0.343937482016089 -0.004381144740123 1 1 1 - 29 0.843323729225784 0.498441335789397 0.026736811766469 1 1 1 - 29 0.824781139211408 0.324742516543036 0.259793492349707 1 1 1 - 29 0.667831700268246 0.501348048223999 0.249154903389003 1 1 1 - 29 0.666325694039321 0.346945425011143 0.503022376820781 1 1 1 - 29 0.831562624986165 0.497177509475931 0.481416712087164 1 1 1 - 29 0.834226732872493 0.336679091281936 0.754241866433345 1 1 1 - 29 0.674784074856231 0.506207104793447 0.757037222684286 1 1 1 - 29 0.667914229512181 0.665872043063857 0.005855360860461 1 1 1 - 29 0.826231932956942 0.844549927455285 0.004783342778706 1 1 1 - 29 0.829688964547286 0.665891396682754 0.244376053150039 1 1 1 - 29 0.669418464705759 0.831139121679558 0.260904094458905 1 1 1 - 29 0.665440544968344 0.664139603996925 0.502042577570068 1 1 1 - 29 0.823212091008415 0.826615312816698 0.501580430115689 1 1 1 - 29 0.839706081177234 0.671572620740618 0.758225843916956 1 1 1 - 29 0.662372228079022 0.818502017250198 0.740957953975142 1 1 1 - Force (-force, eV/Angstrom) - 29 0.293456150645775 0.192836373186842 -0.626604760873250 - 29 -0.114586773448610 -0.530496638632918 -0.507977109363486 - 29 0.055732101171045 -0.402927821195664 -0.578974455206084 - 29 -0.135146097201112 0.369950645322629 0.128530554173918 - 29 -0.912067369977694 0.225058270181082 -0.340362236349318 - 29 0.324356203838358 -0.306645343372182 0.529408485828914 - 29 0.123503027389590 -0.176378337094180 0.177560851198663 - 29 -0.529247876929461 -0.612729479601032 -0.017558250130168 - 29 -0.523352147894945 -0.400081245710646 0.476304393817096 - 29 -0.091806781071168 -0.251685018337150 -0.193512719458721 - 29 -0.383517322542610 0.384540609051550 0.529439949518909 - 29 -0.013821135615888 0.225829802832597 0.192597931641924 - 29 -0.248966186738888 -0.212921498565766 -0.527307144753644 - 29 0.013788906121821 0.571017257373257 0.370196939435286 - 29 0.921333410082797 -0.267589174127048 -0.223913043688278 - 29 -0.091305620519258 0.035949036265855 0.339527140690981 - 29 -0.446967689564815 0.257879422869397 0.054713754079509 - 29 0.162322009997711 0.157436102624277 -0.308009068518760 - 29 0.047111217683860 0.138726078850976 0.260089204065169 - 29 0.358906540409679 -0.484174101476764 -0.106822796041891 - 29 -0.176281761612373 -0.170494710139028 0.453770278915207 - 29 0.157347254295396 -0.277960647886052 0.359698159415496 - 29 0.185292830587579 -0.785798914198553 0.004042817801393 - 29 0.312893021309100 0.502251424511300 -0.378161254174743 - 29 -0.575181277618253 0.130964754962008 0.293873460457855 - 29 -0.105844426640365 0.096528519754427 -0.635631939888087 - 29 -0.386514593821699 0.560149363545327 0.218224983422247 - 29 0.192881056954100 -0.307960109848043 0.322100746209122 - 29 0.487346375330011 0.672248635298578 -0.415914574467394 - 29 -0.220411451837866 0.227149672354507 0.334666752898814 - 29 0.325438737796397 0.491618900124966 -0.713279542583825 - 29 0.308480539218316 0.205735090589100 -0.697489398154018 - 29 0.178584878253590 -0.264631058131239 0.115674371943760 - 29 -0.226545244126741 0.183274873536235 -0.268525485818215 - 29 -0.050737599668614 -0.459280743247076 -0.325690684496008 - 29 -0.157770496149010 0.207715615041249 -0.359192362380814 - 29 0.591362755082649 -0.705274976085614 0.358168804872225 - 29 0.257965318565864 0.264349753811756 -0.287022584748351 - 29 -0.259965324946379 -0.406725215716395 0.607552606302782 - 29 -0.418706270655078 0.185941160406828 1.211892793347795 - 29 -0.280359655736688 0.082328454458039 0.366907433199190 - 29 0.199994794647050 -0.401493334754055 0.014166740357974 - 29 0.445820125929000 0.090278104814761 0.888824383083213 - 29 -0.048841274588785 0.342576196851874 -0.312805407641256 - 29 -0.425068510631140 -0.245667785661551 0.684513401525266 - 29 0.691102295703763 -0.485142933250979 0.051445774829976 - 29 0.478107161858432 0.136710522965891 0.543626388478559 - 29 -0.019529688843617 0.050826593322538 0.434650817408740 - 29 0.245641663446673 0.026598829407930 -0.246249237194156 - 29 0.449083249232864 -0.367735113921072 -0.565838534355497 - 29 -0.470433558255573 0.369492807392432 0.201053689818391 - 29 -0.181399933870474 -0.203786914575922 -0.284677338282935 - 29 0.309866239845782 0.178070665954660 -0.060071602403701 - 29 -0.194043987990165 0.785475930517056 0.150409426832537 - 29 0.186938574963151 0.496911853210779 0.104935915692848 - 29 0.765551196619459 0.045948824836538 -0.563787931440231 - 29 0.531414955223982 0.649451845970827 -0.220977079236845 - 29 0.158202835472988 -0.058282494622188 0.711738155647608 - 29 -0.437819954395215 -0.358516338260908 0.713027177034849 - 29 0.427871594897809 0.073053075150678 -0.047977032752767 - 29 0.398155601785147 0.539494386133381 -0.228302292350806 - 29 -0.308953511518566 -0.436933943252429 -1.087083662227434 - 29 -0.349792276153437 -0.172739076940386 0.076179170253731 - 29 0.078040945279189 0.116606265324921 0.034898999591766 - 29 -0.298995501636658 -0.023129275149795 -0.180153894466974 - 29 -0.409830440118585 0.648463705590083 0.193049092805087 - 29 -0.318171546381921 -0.441421873524903 -0.568791885808415 - 29 0.375091090655386 -0.318828343253373 0.456145080073496 - 29 -0.379154642540823 0.565737338085123 -0.123580866487158 - 29 -0.881657303987197 -0.248290608842588 0.068951739180477 - 29 0.375784322480172 0.319098116345189 -0.137240813409079 - 29 -0.334149720792716 -1.044377183530279 -0.844541346314477 - Velocity (bohr/fs) - 29 0.002183837411650 -0.001212839464105 -0.002880491382846 - 29 0.003815374579106 -0.009565175561216 0.002308114513816 - 29 0.001742236796532 0.003721363003006 0.003399667410391 - 29 -0.005420393809358 -0.000761319958741 -0.002202242935761 - 29 0.000767150014100 0.001092132136119 0.000768757176772 - 29 0.001898793402023 -0.001611188891193 0.003753484452386 - 29 0.000902287017261 0.002601867392170 0.006657225670608 - 29 -0.005659408532029 -0.002965199030169 0.003146797094952 - 29 -0.001555263357973 0.005065760157483 0.000103404500856 - 29 0.004154974671880 0.000533637441970 -0.001932317262579 - 29 -0.002467249024492 -0.000431249388194 -0.001033614050784 - 29 0.000478656752752 -0.001741851284614 0.002640476700029 - 29 -0.001897639380852 -0.000805576056265 0.000117935299988 - 29 0.005225084468248 0.001072989155987 -0.000472044767174 - 29 -0.005909848539803 -0.006611119511275 0.003799061069592 - 29 0.004718055841715 0.003101849678264 0.002770001454081 - 29 0.000473177683023 -0.002812880251701 0.004822539481506 - 29 0.003264925340997 0.003515969616327 0.001596479381227 - 29 -0.000846265979463 0.000321794484002 -0.000257837045944 - 29 0.004741527162691 -0.001764527105488 -0.000749556243751 - 29 0.001688263999028 0.002536844791323 0.001754027615593 - 29 -0.001394658381036 -0.001507012017635 0.007918523435233 - 29 0.006841865073329 0.001950040525540 0.003811218594958 - 29 0.002193865958886 -0.004880077060802 0.005160982873077 - 29 -0.003850881725396 -0.004650990535512 -0.003113254899216 - 29 -0.002722862063613 0.002259031449435 0.004986598622062 - 29 -0.003027680937015 0.005158023950168 0.005273508642474 - 29 0.003827072788861 -0.000334364647904 -0.003906183860825 - 29 -0.000079096726750 -0.005490648126365 0.001145441937703 - 29 -0.000592935403949 0.000441010293522 0.004172608759937 - 29 -0.000877066854875 0.006520971291364 0.003906882938995 - 29 -0.000976115415910 0.003631753701594 -0.001679606059916 - 29 0.000185312866877 0.001337714561024 -0.000942107750797 - 29 -0.000705888624941 0.007030002368339 -0.000168827602371 - 29 -0.002215708491426 -0.001239960554436 0.006760638923301 - 29 -0.000494365464657 -0.003813753436187 -0.000534780761230 - 29 0.000340288326023 -0.004663200997418 0.004121054490194 - 29 0.005761796383135 0.006755539432869 0.000359029521861 - 29 -0.002407253453667 -0.000243716101111 -0.001249064405747 - 29 -0.004505178427093 0.002684054990070 0.004616439769949 - 29 -0.005126240868978 -0.004073144396602 -0.001286414688594 - 29 0.000040087225565 0.000417810697689 -0.000877575302897 - 29 0.000961420882113 -0.000421341390202 0.000257660016739 - 29 0.002339768660085 -0.001837692599065 -0.004612269164253 - 29 -0.003782754961065 0.002427098367464 0.004960668012953 - 29 0.002121218504560 -0.006023494185610 0.002733233601997 - 29 0.004906583047031 0.001121084532818 -0.000262083173545 - 29 -0.002814017150704 0.001345980149602 0.002254281334151 - 29 0.002638091570945 -0.002197746869624 0.002645350543810 - 29 -0.000146243482332 0.002495266168757 -0.006234558621843 - 29 0.004171745437549 -0.000097704147270 0.005176423414650 - 29 0.007715641017299 0.001795291312307 -0.004383566564992 - 29 -0.003462160294693 -0.002199778880876 0.001643096657082 - 29 0.001921350852946 0.001261805145403 -0.001423668842977 - 29 0.004912205764478 0.004817072304360 0.001244851794776 - 29 -0.001964967279138 -0.005139928269450 -0.005340696739932 - 29 -0.002379677602247 0.006650956303009 0.000461172388838 - 29 -0.003614145260381 -0.000805473092756 0.001178184344697 - 29 0.005150406541186 0.001897775708231 0.001016591812751 - 29 0.005082090526986 -0.004612115202906 0.005461193642870 - 29 0.001840680572215 -0.000898698162790 -0.004665769121550 - 29 -0.003191060603363 0.002099271454175 0.003816884789687 - 29 0.000347645157260 -0.002508326490470 -0.001573014894087 - 29 0.004103787251767 -0.004373205304305 0.007679574437483 - 29 -0.004593709446924 0.000714781789794 0.008061133123338 - 29 -0.002477344197402 -0.000164022744754 -0.006061105541888 - 29 0.001663720677906 -0.004917377649452 0.002973948965208 - 29 0.002534857659294 -0.004652613014277 -0.003752495597219 - 29 -0.004823122692428 0.001611281676520 0.003830700735038 - 29 -0.006455017302000 0.003931944645445 0.002146579679577 - 29 0.004017168886645 -0.001790469757123 -0.003021884063453 - 29 -0.000616112568181 -0.007151217290457 -0.005261852470696 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 - 29 0.1662166579E+03 -0.1678546987E+04 0.1899798484E+02 - 29 0.1662011288E+03 -0.1678766887E+04 0.1899739708E+02 - 29 0.1661579689E+03 -0.1678714343E+04 0.1899878577E+02 - 29 0.1661659203E+03 -0.1678412682E+04 0.1900272692E+02 - 29 0.1661962391E+03 -0.1678534528E+04 0.1900187331E+02 - 29 0.1661556633E+03 -0.1678461223E+04 0.1900177090E+02 - 29 0.1662489544E+03 -0.1678229394E+04 0.1900360117E+02 - 29 0.1662156903E+03 -0.1678662457E+04 0.1899614991E+02 - 29 0.1661869739E+03 -0.1678726108E+04 0.1899819716E+02 - 29 0.1662290913E+03 -0.1678626594E+04 0.1899941981E+02 - 29 0.1661583640E+03 -0.1678662516E+04 0.1900129477E+02 - 29 0.1662062925E+03 -0.1678560312E+04 0.1899865944E+02 - 29 0.1661664287E+03 -0.1678519034E+04 0.1900032084E+02 - 29 0.1662022804E+03 -0.1678448547E+04 0.1900206330E+02 - 29 0.1661771440E+03 -0.1678919845E+04 0.1899556445E+02 - 29 0.1661443261E+03 -0.1678609478E+04 0.1900030918E+02 - 29 0.1661863803E+03 -0.1678618858E+04 0.1899982350E+02 - 29 0.1661832733E+03 -0.1678341344E+04 0.1900191732E+02 - 29 0.1661983774E+03 -0.1678650722E+04 0.1899781193E+02 - 29 0.1661631415E+03 -0.1678937975E+04 0.1899612145E+02 - 29 0.1661938134E+03 -0.1678544506E+04 0.1900048094E+02 - 29 0.1661919755E+03 -0.1678898031E+04 0.1899578700E+02 - 29 0.1662469837E+03 -0.1678241070E+04 0.1900206452E+02 - 29 0.1661730364E+03 -0.1678581540E+04 0.1899900048E+02 - 29 0.1662224526E+03 -0.1678670734E+04 0.1899663004E+02 - 29 0.1661981111E+03 -0.1678355134E+04 0.1900285700E+02 - 29 0.1661666326E+03 -0.1678566731E+04 0.1899817110E+02 - 29 0.1662271190E+03 -0.1678513450E+04 0.1899919832E+02 - 29 0.1662189713E+03 -0.1678203020E+04 0.1900484469E+02 - 29 0.1662451801E+03 -0.1678267466E+04 0.1900017435E+02 - 29 0.1661941757E+03 -0.1678455921E+04 0.1900010154E+02 - 29 0.1662635531E+03 -0.1678045031E+04 0.1900319524E+02 - 29 0.1661763146E+03 -0.1678439377E+04 0.1900193738E+02 - 29 0.1662021902E+03 -0.1678237238E+04 0.1900395844E+02 - 29 0.1661487100E+03 -0.1678654581E+04 0.1899658181E+02 - 29 0.1661355902E+03 -0.1678813076E+04 0.1899708184E+02 - 29 0.1662210771E+03 -0.1678639753E+04 0.1899901199E+02 - 29 0.1661665264E+03 -0.1678762920E+04 0.1899782115E+02 - 29 0.1661611976E+03 -0.1678693745E+04 0.1899546599E+02 - 29 0.1662862807E+03 -0.1678343934E+04 0.1900195451E+02 - 29 0.1662043097E+03 -0.1678289694E+04 0.1900317068E+02 - 29 0.1661593848E+03 -0.1678713881E+04 0.1899702783E+02 - 29 0.1662141005E+03 -0.1678457135E+04 0.1899992089E+02 - 29 0.1661786172E+03 -0.1678541263E+04 0.1900063163E+02 - 29 0.1662057987E+03 -0.1678693543E+04 0.1899881472E+02 - 29 0.1662063205E+03 -0.1678493301E+04 0.1899904439E+02 - 29 0.1662373802E+03 -0.1678260808E+04 0.1900227751E+02 - 29 0.1661477176E+03 -0.1678738781E+04 0.1899627860E+02 - 29 0.1661578064E+03 -0.1678334475E+04 0.1900350165E+02 - 29 0.1662292303E+03 -0.1678292471E+04 0.1899972760E+02 - 29 0.1662382197E+03 -0.1678399680E+04 0.1900003038E+02 - 29 0.1661956009E+03 -0.1678335069E+04 0.1900146169E+02 - 29 0.1662080333E+03 -0.1678463583E+04 0.1899844664E+02 - 29 0.1663113414E+03 -0.1678011049E+04 0.1900208394E+02 - 29 0.1662315574E+03 -0.1678247289E+04 0.1900132913E+02 - 29 0.1662169866E+03 -0.1678187650E+04 0.1900180546E+02 - 29 0.1661768872E+03 -0.1678417530E+04 0.1900063398E+02 - 29 0.1662199869E+03 -0.1678292275E+04 0.1900092093E+02 - 29 0.1662926645E+03 -0.1678258464E+04 0.1899992804E+02 - 29 0.1662207703E+03 -0.1678086279E+04 0.1900280816E+02 - 29 0.1662202855E+03 -0.1678388068E+04 0.1899945897E+02 - 29 0.1662224738E+03 -0.1678538815E+04 0.1899689894E+02 - 29 0.1661885796E+03 -0.1678180581E+04 0.1900359778E+02 - 29 0.1661506328E+03 -0.1678672134E+04 0.1899646207E+02 - 29 0.1662080890E+03 -0.1678265981E+04 0.1899960134E+02 - 29 0.1661578305E+03 -0.1678733131E+04 0.1899670638E+02 - 29 0.1662160092E+03 -0.1678121547E+04 0.1900458642E+02 - 29 0.1662032772E+03 -0.1678337147E+04 0.1900036439E+02 - 29 0.1662792414E+03 -0.1677939555E+04 0.1900276220E+02 - 29 0.1661885259E+03 -0.1678266522E+04 0.1900253113E+02 - 29 0.1661914500E+03 -0.1678673120E+04 0.1899822146E+02 - 29 0.1662514787E+03 -0.1678328605E+04 0.1900081887E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9100000000E+02, Etot,Ep,Ek (eV) = -0.3576773200E+06 -0.3576793417E+06 0.2021668030E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9100000000E+02 0.21723E+03 0.30000E+03 0.32547E+03 0.10000E+03 0.29618E+05 - TOTAL MOMENTUM - 0.11432E+01 -0.10463E+01 0.47596E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9532875470E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726700E+03 -0.491199E-01 0.136937E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.491394E-01 0.726608E+03 -0.263355E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.136625E-01 -0.263352E+00 0.727670E+03 - Pressure Internal(Hartree/bohr^3) - -0.4629725879E-02 0.3129998389E-06 -0.8714192106E-07 - 0.3129998389E-06 -0.4629139580E-02 0.1677796882E-05 - -0.8714192106E-07 0.1677796882E-05 -0.4635906013E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002258149436848 0.997257160444331 0.989982249565225 1 1 1 - 29 0.160700497977735 0.157341538106987 0.988924632650820 1 1 1 - 29 0.161395784768186 0.991335705842001 0.247878019480056 1 1 1 - 29 0.999517652226938 0.167543873829516 0.257263097317428 1 1 1 - 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29 0.003905363965018 -0.000191033553568 0.004630675610352 - 29 0.007035846202548 0.001681377138554 -0.003891105934190 - 29 -0.003220165880885 -0.002040701441471 0.001503450932511 - 29 0.001791714065120 0.000926657974503 -0.001330325531765 - 29 0.004395247872792 0.004223895724982 0.001097074254669 - 29 -0.001988067328761 -0.004665505510094 -0.004680771548366 - 29 -0.002301184130329 0.005843224014540 0.000479008453552 - 29 -0.003315168475640 -0.000712158948727 0.000871749238280 - 29 0.004784443622117 0.001817753716385 0.000725038047707 - 29 0.004482908024632 -0.004194884439487 0.004957667325185 - 29 0.001557778267298 -0.000962763230746 -0.004161416969956 - 29 -0.002803809540288 0.002020997953386 0.003756238288410 - 29 0.000409937419318 -0.002223697195094 -0.001445300357982 - 29 0.003694768457297 -0.003989740141436 0.006943546073638 - 29 -0.004076648785437 0.000653202331428 0.007348825589780 - 29 -0.002130517856831 -0.000326816458454 -0.005541536924647 - 29 0.001594131842520 -0.004330324539179 0.002849726760757 - 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29 0.1661481518E+03 -0.1678731752E+04 0.1899632786E+02 - 29 0.1661563882E+03 -0.1678338975E+04 0.1900347867E+02 - 29 0.1662301555E+03 -0.1678275604E+04 0.1899964634E+02 - 29 0.1662370773E+03 -0.1678419785E+04 0.1900012227E+02 - 29 0.1661934097E+03 -0.1678360306E+04 0.1900146703E+02 - 29 0.1662061649E+03 -0.1678462981E+04 0.1899834510E+02 - 29 0.1663134601E+03 -0.1677992045E+04 0.1900201346E+02 - 29 0.1662352544E+03 -0.1678241206E+04 0.1900136247E+02 - 29 0.1662171790E+03 -0.1678190381E+04 0.1900175488E+02 - 29 0.1661777271E+03 -0.1678426025E+04 0.1900069134E+02 - 29 0.1662217801E+03 -0.1678277910E+04 0.1900089842E+02 - 29 0.1662952698E+03 -0.1678260166E+04 0.1900004940E+02 - 29 0.1662241825E+03 -0.1678096096E+04 0.1900293208E+02 - 29 0.1662209057E+03 -0.1678389968E+04 0.1899945722E+02 - 29 0.1662229183E+03 -0.1678535246E+04 0.1899690978E+02 - 29 0.1661878144E+03 -0.1678196708E+04 0.1900360811E+02 - 29 0.1661504556E+03 -0.1678690545E+04 0.1899661948E+02 - 29 0.1662084824E+03 -0.1678269092E+04 0.1899960898E+02 - 29 0.1661569104E+03 -0.1678746904E+04 0.1899673731E+02 - 29 0.1662157439E+03 -0.1678119944E+04 0.1900447923E+02 - 29 0.1662030649E+03 -0.1678332129E+04 0.1900032699E+02 - 29 0.1662847956E+03 -0.1677919459E+04 0.1900284021E+02 - 29 0.1661885970E+03 -0.1678267225E+04 0.1900243445E+02 - 29 0.1661910013E+03 -0.1678683337E+04 0.1899829325E+02 - 29 0.1662584381E+03 -0.1678338007E+04 0.1900100808E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9200000000E+02, Etot,Ep,Ek (eV) = -0.3576776687E+06 -0.3576793124E+06 0.1643676983E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9200000000E+02 0.17661E+03 0.30000E+03 0.32386E+03 0.10000E+03 0.29795E+05 - TOTAL MOMENTUM - 0.10392E+01 -0.95042E+00 0.43259E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.9025462291E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726675E+03 -0.279521E-01 0.100486E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.279464E-01 0.726593E+03 -0.263919E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.100371E-01 -0.263892E+00 0.727616E+03 - Pressure Internal(Hartree/bohr^3) - -0.4629570479E-02 0.1780615283E-06 -0.6398191159E-07 - 0.1780615283E-06 -0.4629049336E-02 0.1681311787E-05 - -0.6398191159E-07 0.1681311787E-05 -0.4635564922E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002343964202320 0.997202376271316 0.989819609039353 1 1 1 - 29 0.160862848956607 0.156950660223919 0.989085200137191 1 1 1 - 29 0.161467867541786 0.991499811844733 0.248109387978953 1 1 1 - 29 0.999292841955864 0.167504687224008 0.257120470156105 1 1 1 - 29 0.978206998224519 0.000722172171884 0.481752626132933 1 1 1 - 29 0.167956352223837 0.151993427211399 0.512277599461874 1 1 1 - 29 0.176467417173103 0.994984522165049 0.752934099444290 1 1 1 - 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29 0.1661890075E+03 -0.1678280126E+04 0.1900243413E+02 - 29 0.1661903683E+03 -0.1678678985E+04 0.1899827391E+02 - 29 0.1662641099E+03 -0.1678322653E+04 0.1900103277E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9300000000E+02, Etot,Ep,Ek (eV) = -0.3576779386E+06 -0.3576792876E+06 0.1349023975E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9300000000E+02 0.14495E+03 0.30000E+03 0.32193E+03 0.10000E+03 0.29940E+05 - TOTAL MOMENTUM - 0.94953E+00 -0.86783E+00 0.39518E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.8387851543E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726646E+03 -0.411852E-02 0.200480E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): -0.411132E-02 0.726578E+03 -0.269945E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.200248E-01 -0.269960E+00 0.727556E+03 - 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29 0.004194729590246 0.001701292006376 0.000222817268275 - 29 0.003470051883027 -0.003499165385916 0.004123537091459 - 29 0.001078800957988 -0.001089532985531 -0.003314108640015 - 29 -0.002147974013456 0.001905181452958 0.003697659478394 - 29 0.000520308765059 -0.001746438922398 -0.001235936455492 - 29 0.003016413235542 -0.003348636421600 0.005721108529471 - 29 -0.003206015058480 0.000548594525681 0.006175075721689 - 29 -0.001542380020107 -0.000617301118342 -0.004688649184725 - 29 0.001490460529616 -0.003341223232814 0.002666434764710 - 29 0.001620072341669 -0.003236380159852 -0.003145974052568 - 29 -0.003310663110415 0.000763771877344 0.002954421089376 - 29 -0.004158976245815 0.003134327570705 0.001551251279385 - 29 0.002719396989468 -0.001589177109841 -0.002151544443596 - 29 -0.000205993133592 -0.004561339317140 -0.003278822828380 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459048E+06 - 29 0.1662208671E+03 -0.1678530762E+04 0.1899791741E+02 - 29 0.1662078382E+03 -0.1678760853E+04 0.1899738897E+02 - 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29 0.1661948354E+03 -0.1678549105E+04 0.1900059178E+02 - 29 0.1661916334E+03 -0.1678898299E+04 0.1899583285E+02 - 29 0.1662548175E+03 -0.1678203757E+04 0.1900225071E+02 - 29 0.1661715716E+03 -0.1678580767E+04 0.1899897783E+02 - 29 0.1662320227E+03 -0.1678632394E+04 0.1899696062E+02 - 29 0.1661930093E+03 -0.1678382140E+04 0.1900274528E+02 - 29 0.1661674457E+03 -0.1678589549E+04 0.1899815012E+02 - 29 0.1662240851E+03 -0.1678508722E+04 0.1899924776E+02 - 29 0.1662106541E+03 -0.1678229647E+04 0.1900460912E+02 - 29 0.1662554491E+03 -0.1678240518E+04 0.1900055235E+02 - 29 0.1661925295E+03 -0.1678465251E+04 0.1899993909E+02 - 29 0.1662729470E+03 -0.1678008469E+04 0.1900323049E+02 - 29 0.1661774702E+03 -0.1678430813E+04 0.1900192488E+02 - 29 0.1661979309E+03 -0.1678254917E+04 0.1900382713E+02 - 29 0.1661443373E+03 -0.1678654636E+04 0.1899651810E+02 - 29 0.1661329702E+03 -0.1678815574E+04 0.1899708233E+02 - 29 0.1662222070E+03 -0.1678650260E+04 0.1899922029E+02 - 29 0.1661646914E+03 -0.1678793649E+04 0.1899760422E+02 - 29 0.1661575408E+03 -0.1678703379E+04 0.1899531355E+02 - 29 0.1662988943E+03 -0.1678337779E+04 0.1900218973E+02 - 29 0.1662088313E+03 -0.1678259803E+04 0.1900315000E+02 - 29 0.1661582860E+03 -0.1678721981E+04 0.1899692145E+02 - 29 0.1662163705E+03 -0.1678452774E+04 0.1900007874E+02 - 29 0.1661747080E+03 -0.1678552603E+04 0.1900050531E+02 - 29 0.1662094035E+03 -0.1678691252E+04 0.1899886532E+02 - 29 0.1662098302E+03 -0.1678495618E+04 0.1899890041E+02 - 29 0.1662419158E+03 -0.1678252515E+04 0.1900231366E+02 - 29 0.1661490875E+03 -0.1678715849E+04 0.1899643596E+02 - 29 0.1661542886E+03 -0.1678350057E+04 0.1900347713E+02 - 29 0.1662328289E+03 -0.1678286637E+04 0.1899980699E+02 - 29 0.1662339845E+03 -0.1678406243E+04 0.1900000029E+02 - 29 0.1661888993E+03 -0.1678363834E+04 0.1900123349E+02 - 29 0.1662031409E+03 -0.1678471379E+04 0.1899827472E+02 - 29 0.1663174535E+03 -0.1677998126E+04 0.1900214363E+02 - 29 0.1662411605E+03 -0.1678223518E+04 0.1900138454E+02 - 29 0.1662175167E+03 -0.1678198393E+04 0.1900168950E+02 - 29 0.1661792245E+03 -0.1678420344E+04 0.1900067237E+02 - 29 0.1662253138E+03 -0.1678277876E+04 0.1900104388E+02 - 29 0.1662986714E+03 -0.1678230080E+04 0.1900003645E+02 - 29 0.1662292447E+03 -0.1678076249E+04 0.1900290114E+02 - 29 0.1662217190E+03 -0.1678378417E+04 0.1899939708E+02 - 29 0.1662236153E+03 -0.1678536317E+04 0.1899700882E+02 - 29 0.1661856471E+03 -0.1678184970E+04 0.1900337496E+02 - 29 0.1661495720E+03 -0.1678666783E+04 0.1899657791E+02 - 29 0.1662093265E+03 -0.1678268330E+04 0.1899957718E+02 - 29 0.1661553250E+03 -0.1678759831E+04 0.1899673413E+02 - 29 0.1662152470E+03 -0.1678130931E+04 0.1900439010E+02 - 29 0.1662028489E+03 -0.1678334984E+04 0.1900038074E+02 - 29 0.1662944707E+03 -0.1677898656E+04 0.1900305470E+02 - 29 0.1661892755E+03 -0.1678291638E+04 0.1900240113E+02 - 29 0.1661897433E+03 -0.1678673819E+04 0.1899823949E+02 - 29 0.1662693491E+03 -0.1678321275E+04 0.1900111982E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9400000000E+02, Etot,Ep,Ek (eV) = -0.3576781457E+06 -0.3576792675E+06 0.1121733631E+01, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9400000000E+02 0.12053E+03 0.30000E+03 0.31979E+03 0.10000E+03 0.30060E+05 - TOTAL MOMENTUM - 0.87323E+00 -0.79748E+00 0.36332E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.7649808595E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726569E+03 0.182320E-01 0.237949E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.182325E-01 0.726512E+03 -0.281684E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.237841E-01 -0.281669E+00 0.727458E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628891419E-02 -0.1161556635E-06 -0.1515603122E-06 - -0.1161556635E-06 -0.4628530105E-02 0.1794531538E-05 - -0.1515603122E-06 0.1794531538E-05 -0.4634558702E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002481135723599 0.997099023107426 0.989574913346547 1 1 1 - 29 0.161149331093761 0.156292489539080 0.989396048325587 1 1 1 - 29 0.161591396303279 0.991800857421924 0.248547257952294 1 1 1 - 29 0.998907316957091 0.167422287223786 0.256863671178836 1 1 1 - 29 0.978331251310781 0.000784289557556 0.481875957847819 1 1 1 - 29 0.168071027908993 0.151898022753650 0.512629635311346 1 1 1 - 29 0.176523787776416 0.995187071699240 0.753641589156917 1 1 1 - 29 0.992937968312092 0.154914549450981 0.740119531301387 1 1 1 - 29 0.992354306139942 0.323048203132305 0.019368470625106 1 1 1 - 29 0.156916976311987 0.484693234143530 0.016544232080050 1 1 1 - 29 0.164252129960725 0.335579684313564 0.284324615127506 1 1 1 - 29 0.006674636612058 0.508559592283267 0.270770420200836 1 1 1 - 29 0.996796503908200 0.331420275848656 0.502458523101001 1 1 1 - 29 0.170935986905103 0.503011372573371 0.529958504579126 1 1 1 - 29 0.180383155988243 0.321106842580055 0.746779736481058 1 1 1 - 29 0.997868002777254 0.494163600848230 0.770966955977567 1 1 1 - 29 0.993879899825974 0.675490749507593 0.006981307469526 1 1 1 - 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29 0.002742541468682 -0.003089297879964 0.005227833006751 - 29 -0.002846805247106 0.000504937816674 0.005708378400370 - 29 -0.001295150701195 -0.000750580555788 -0.004351756954695 - 29 0.001457280646361 -0.002931701084963 0.002609324009107 - 29 0.001382611976716 -0.002869735538467 -0.003002076062447 - 29 -0.002914772343698 0.000529906552446 0.002734774204720 - 29 -0.003555590714225 0.002941953804031 0.001398766463550 - 29 0.002382026377957 -0.001550416546291 -0.001926846768819 - 29 -0.000093073176969 -0.003881944582484 -0.002748985212878 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459051E+06 - 29 0.1662218596E+03 -0.1678531015E+04 0.1899792209E+02 - 29 0.1662097137E+03 -0.1678753777E+04 0.1899736422E+02 - 29 0.1661540528E+03 -0.1678712206E+04 0.1899865038E+02 - 29 0.1661641145E+03 -0.1678409837E+04 0.1900262478E+02 - 29 0.1661960084E+03 -0.1678539674E+04 0.1900199557E+02 - 29 0.1661506851E+03 -0.1678473333E+04 0.1900160179E+02 - 29 0.1662631787E+03 -0.1678190236E+04 0.1900365183E+02 - 29 0.1662270779E+03 -0.1678614101E+04 0.1899655057E+02 - 29 0.1661810022E+03 -0.1678724008E+04 0.1899806346E+02 - 29 0.1662381802E+03 -0.1678574114E+04 0.1899994160E+02 - 29 0.1661547486E+03 -0.1678692214E+04 0.1900113660E+02 - 29 0.1661999613E+03 -0.1678560454E+04 0.1899838695E+02 - 29 0.1661666909E+03 -0.1678524812E+04 0.1900028817E+02 - 29 0.1661958540E+03 -0.1678479038E+04 0.1900186276E+02 - 29 0.1661694374E+03 -0.1678934391E+04 0.1899540941E+02 - 29 0.1661392821E+03 -0.1678627120E+04 0.1900004123E+02 - 29 0.1661814264E+03 -0.1678625867E+04 0.1899965462E+02 - 29 0.1661907965E+03 -0.1678306156E+04 0.1900181655E+02 - 29 0.1661983325E+03 -0.1678652001E+04 0.1899784175E+02 - 29 0.1661625784E+03 -0.1678962288E+04 0.1899616965E+02 - 29 0.1661951283E+03 -0.1678550128E+04 0.1900061696E+02 - 29 0.1661914393E+03 -0.1678890828E+04 0.1899580892E+02 - 29 0.1662568688E+03 -0.1678197065E+04 0.1900230434E+02 - 29 0.1661711369E+03 -0.1678578069E+04 0.1899896334E+02 - 29 0.1662347740E+03 -0.1678623589E+04 0.1899708956E+02 - 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29 0.1661735996E+03 -0.1678551202E+04 0.1900043934E+02 - 29 0.1662104582E+03 -0.1678694220E+04 0.1899889882E+02 - 29 0.1662105276E+03 -0.1678494343E+04 0.1899883304E+02 - 29 0.1662429243E+03 -0.1678251133E+04 0.1900230149E+02 - 29 0.1661495976E+03 -0.1678710045E+04 0.1899648747E+02 - 29 0.1661534252E+03 -0.1678356517E+04 0.1900348269E+02 - 29 0.1662334791E+03 -0.1678277210E+04 0.1899975946E+02 - 29 0.1662331181E+03 -0.1678423693E+04 0.1900009211E+02 - 29 0.1661873055E+03 -0.1678380141E+04 0.1900122236E+02 - 29 0.1662019974E+03 -0.1678480378E+04 0.1899826726E+02 - 29 0.1663182187E+03 -0.1677983902E+04 0.1900206722E+02 - 29 0.1662438505E+03 -0.1678224600E+04 0.1900144483E+02 - 29 0.1662175466E+03 -0.1678199097E+04 0.1900165045E+02 - 29 0.1661801759E+03 -0.1678427745E+04 0.1900073174E+02 - 29 0.1662264145E+03 -0.1678270442E+04 0.1900103218E+02 - 29 0.1662999583E+03 -0.1678227955E+04 0.1900010056E+02 - 29 0.1662316335E+03 -0.1678080066E+04 0.1900296228E+02 - 29 0.1662222769E+03 -0.1678386585E+04 0.1899943797E+02 - 29 0.1662233270E+03 -0.1678524517E+04 0.1899696951E+02 - 29 0.1661849261E+03 -0.1678192216E+04 0.1900334309E+02 - 29 0.1661497050E+03 -0.1678674622E+04 0.1899667811E+02 - 29 0.1662096784E+03 -0.1678267711E+04 0.1899954976E+02 - 29 0.1661545343E+03 -0.1678761163E+04 0.1899670274E+02 - 29 0.1662149193E+03 -0.1678136343E+04 0.1900434514E+02 - 29 0.1662026734E+03 -0.1678339043E+04 0.1900041582E+02 - 29 0.1662983028E+03 -0.1677890720E+04 0.1900312289E+02 - 29 0.1661890085E+03 -0.1678284211E+04 0.1900225541E+02 - 29 0.1661893410E+03 -0.1678677559E+04 0.1899825921E+02 - 29 0.1662743128E+03 -0.1678331668E+04 0.1900124854E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9500000000E+02, Etot,Ep,Ek (eV) = -0.3576783044E+06 -0.3576792525E+06 0.9481175371E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9500000000E+02 0.10187E+03 0.30000E+03 0.31750E+03 0.10000E+03 0.30162E+05 - TOTAL MOMENTUM - 0.80910E+00 -0.73812E+00 0.33651E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.6835050349E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726513E+03 0.293343E-01 0.223365E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.293218E-01 0.726463E+03 -0.281401E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.223493E-01 -0.281384E+00 0.727384E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628536484E-02 -0.1868459918E-06 -0.1423442023E-06 - -0.1868459918E-06 -0.4628217446E-02 0.1792721081E-05 - -0.1423442023E-06 0.1792721081E-05 -0.4634089233E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002534901598145 0.997049494269838 0.989487629786961 1 1 1 - 29 0.161276887559350 0.156015438541898 0.989548893823576 1 1 1 - 29 0.161644672881937 0.991940723217610 0.248757628818759 1 1 1 - 29 0.998741270416980 0.167378947833173 0.256746369343245 1 1 1 - 29 0.978404820455823 0.000806330518252 0.481941305792954 1 1 1 - 29 0.168114699124839 0.151862208625461 0.512767552677583 1 1 1 - 29 0.176545691373362 0.995279151002987 0.753945087055879 1 1 1 - 29 0.992786650866331 0.154852609252968 0.740271434582399 1 1 1 - 29 0.992333132237218 0.323230953789114 0.019336341961181 1 1 1 - 29 0.157054016434045 0.484723304237921 0.016469401127015 1 1 1 - 29 0.164192700119585 0.335544682810778 0.284234058797616 1 1 1 - 29 0.006690708046654 0.508491682248959 0.270882988122962 1 1 1 - 29 0.996749497616917 0.331405620600487 0.502506417126430 1 1 1 - 29 0.171102821309063 0.503015144693348 0.529908372549305 1 1 1 - 29 0.180144383456790 0.320909315953121 0.746980714605655 1 1 1 - 29 0.998024590102589 0.494261212849299 0.771073811578077 1 1 1 - 29 0.993919089885970 0.675386798264882 0.007209500754870 1 1 1 - 29 0.168263870150901 0.833902147514043 0.998754874978279 1 1 1 - 29 0.173695379004648 0.668839814069491 0.276990524384207 1 1 1 - 29 0.006052580751462 0.820755163684613 0.263640190734477 1 1 1 - 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29 0.672427400071566 0.005111194620971 0.492830132348936 1 1 1 - 29 0.826746848149229 0.179837290369120 0.499932540666530 1 1 1 - 29 0.830724671957547 0.001166219752145 0.744087575746617 1 1 1 - 29 0.677027239051327 0.173260859465431 0.739935129411620 1 1 1 - 29 0.677423166035742 0.345122470682773 0.995805391920248 1 1 1 - 29 0.842601859209720 0.498296487194562 0.026914926155656 1 1 1 - 29 0.825845764505873 0.325166373564730 0.259924865735470 1 1 1 - 29 0.668746601086347 0.500446872925104 0.250749602136682 1 1 1 - 29 0.666621078299864 0.346687176652685 0.501723475450272 1 1 1 - 29 0.830994448361228 0.497650987904507 0.482779217772133 1 1 1 - 29 0.834346574226102 0.336220663258822 0.753767895352456 1 1 1 - 29 0.675566315466856 0.505346429233199 0.759256123758454 1 1 1 - 29 0.667073168359379 0.666012915176349 0.008236166024864 1 1 1 - 29 0.825816185882803 0.844418008496428 0.002979333996951 1 1 1 - 29 0.830060296913801 0.665009428346818 0.245372463810670 1 1 1 - 29 0.669852430479035 0.830289468747208 0.259713525646421 1 1 1 - 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29 0.668746601086347 0.500446872925104 0.250749602136683 1 1 1 - 29 0.666621078299864 0.346687176652685 0.501723475450273 1 1 1 - 29 0.830994448361229 0.497650987904508 0.482779217772134 1 1 1 - 29 0.834346574226102 0.336220663258823 0.753767895352458 1 1 1 - 29 0.675566315466855 0.505346429233199 0.759256123758454 1 1 1 - 29 0.667073168359378 0.666012915176350 0.008236166024865 1 1 1 - 29 0.825816185882803 0.844418008496426 0.002979333996951 1 1 1 - 29 0.830060296913801 0.665009428346818 0.245372463810670 1 1 1 - 29 0.669852430479033 0.830289468747209 0.259713525646421 1 1 1 - 29 0.664568793144412 0.664361496875540 0.503179903448976 1 1 1 - 29 0.822100342281356 0.827414265063575 0.502186133615474 1 1 1 - 29 0.840424519425551 0.671175968950536 0.757382989671204 1 1 1 - 29 0.662304813425418 0.817279678024066 0.739632570545571 1 1 1 - Force (-force, eV/Angstrom) - 29 0.353914451402079 0.195374146648935 -0.712349103008840 - 29 -0.037673167653741 -0.718936099750233 -0.526897409477153 - 29 0.063035064830439 -0.332876146882735 -0.567298120324088 - 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29 -0.353751922554273 -1.159047754854350 -1.002196630674692 - Velocity (bohr/fs) - 29 0.001014223875459 -0.001006343655542 -0.001052156367000 - 29 0.002527414248373 -0.005378863094650 0.002087642902829 - 29 0.001044742165824 0.002811600672801 0.002851535231403 - 29 -0.003251792192733 -0.000904362058240 -0.001564662771515 - 29 0.001585673331803 0.000396756365630 0.000913060202110 - 29 0.000814640003507 -0.000663882468864 0.001735184378052 - 29 0.000411137933348 0.001837441063803 0.003955187369640 - 29 -0.002896850774394 -0.001129746582499 0.001996796370276 - 29 -0.000337344878329 0.003656780401629 -0.000488390818015 - 29 0.002710372942898 0.000627692539193 -0.000946587637304 - 29 -0.001120262760908 -0.000749707886874 -0.001262633341675 - 29 0.000318661031843 -0.001372140979906 0.001455159190001 - 29 -0.000887715210634 -0.000258917005617 0.000706320084308 - 29 0.003288111513713 -0.000009547691419 -0.000705322298353 - 29 -0.004843346937330 -0.003855326856121 0.002675924866327 - 29 0.003103518481310 0.001920152548234 0.001357703510097 - 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29 0.003169599120467 -0.000526259349346 0.003008797595537 - 29 0.005087984146155 0.001375959849331 -0.002430956996840 - 29 -0.002557518145791 -0.001605427282847 0.001093577724172 - 29 0.001420739547267 -0.000140854725894 -0.001077071178795 - 29 0.002862317570628 0.002428040015228 0.000640047325430 - 29 -0.002125783317048 -0.003276921957480 -0.002695356452078 - 29 -0.002147209213698 0.003413683043866 0.000568078234964 - 29 -0.002454305104873 -0.000415999858217 -0.000097373705836 - 29 0.003788890283210 0.001645446410234 -0.000196048537475 - 29 0.002678333212069 -0.002977262010295 0.003503620670152 - 29 0.000698645296581 -0.001225933539237 -0.002661035682814 - 29 -0.001631777764633 0.001847996131803 0.003737923360294 - 29 0.000620971301936 -0.001378988838407 -0.001084689618701 - 29 0.002506782642617 -0.002866873058134 0.004804631241746 - 29 -0.002531722661853 0.000467040168864 0.005313481478142 - 29 -0.001074025184504 -0.000879646724993 -0.004068760242541 - 29 0.001436682711907 -0.002571063321925 0.002575010777714 - 29 0.001172743258530 -0.002547726752367 -0.002886014436156 - 29 -0.002564695275175 0.000315266741684 0.002547612662815 - 29 -0.003019282877271 0.002783101111824 0.001266183100571 - 29 0.002084649848710 -0.001525828494407 -0.001730562282956 - 29 0.000011216066985 -0.003277812743278 -0.002272749511024 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459055E+06 - 29 0.1662225533E+03 -0.1678527619E+04 0.1899790265E+02 - 29 0.1662117163E+03 -0.1678759323E+04 0.1899742248E+02 - 29 0.1661533259E+03 -0.1678717421E+04 0.1899866890E+02 - 29 0.1661639090E+03 -0.1678412911E+04 0.1900262852E+02 - 29 0.1661960224E+03 -0.1678539278E+04 0.1900200827E+02 - 29 0.1661498656E+03 -0.1678475363E+04 0.1900157512E+02 - 29 0.1662658552E+03 -0.1678181659E+04 0.1900365649E+02 - 29 0.1662292224E+03 -0.1678607945E+04 0.1899665879E+02 - 29 0.1661798749E+03 -0.1678721954E+04 0.1899803662E+02 - 29 0.1662400300E+03 -0.1678567515E+04 0.1900008056E+02 - 29 0.1661540312E+03 -0.1678695828E+04 0.1900109284E+02 - 29 0.1661987046E+03 -0.1678564228E+04 0.1899835890E+02 - 29 0.1661667154E+03 -0.1678529366E+04 0.1900030439E+02 - 29 0.1661944811E+03 -0.1678488391E+04 0.1900183002E+02 - 29 0.1661676995E+03 -0.1678929441E+04 0.1899534275E+02 - 29 0.1661384062E+03 -0.1678628114E+04 0.1899998249E+02 - 29 0.1661804734E+03 -0.1678625370E+04 0.1899961363E+02 - 29 0.1661921198E+03 -0.1678296668E+04 0.1900177960E+02 - 29 0.1661982693E+03 -0.1678655400E+04 0.1899786662E+02 - 29 0.1661625307E+03 -0.1678966215E+04 0.1899619208E+02 - 29 0.1661953067E+03 -0.1678550126E+04 0.1900063366E+02 - 29 0.1661913707E+03 -0.1678889384E+04 0.1899583007E+02 - 29 0.1662586089E+03 -0.1678187837E+04 0.1900233623E+02 - 29 0.1661708804E+03 -0.1678577487E+04 0.1899896534E+02 - 29 0.1662373126E+03 -0.1678621932E+04 0.1899724081E+02 - 29 0.1661899487E+03 -0.1678383527E+04 0.1900262047E+02 - 29 0.1661678930E+03 -0.1678597180E+04 0.1899810180E+02 - 29 0.1662220976E+03 -0.1678506787E+04 0.1899927810E+02 - 29 0.1662058634E+03 -0.1678248902E+04 0.1900451294E+02 - 29 0.1662602879E+03 -0.1678226732E+04 0.1900073047E+02 - 29 0.1661918982E+03 -0.1678468297E+04 0.1899987736E+02 - 29 0.1662768410E+03 -0.1677993329E+04 0.1900322909E+02 - 29 0.1661779266E+03 -0.1678422719E+04 0.1900189285E+02 - 29 0.1661956982E+03 -0.1678257053E+04 0.1900369093E+02 - 29 0.1661426070E+03 -0.1678660240E+04 0.1899652805E+02 - 29 0.1661316645E+03 -0.1678810517E+04 0.1899704612E+02 - 29 0.1662223617E+03 -0.1678650232E+04 0.1899930170E+02 - 29 0.1661644271E+03 -0.1678817069E+04 0.1899757589E+02 - 29 0.1661555281E+03 -0.1678719440E+04 0.1899532119E+02 - 29 0.1663048915E+03 -0.1678336494E+04 0.1900229620E+02 - 29 0.1662113632E+03 -0.1678242846E+04 0.1900310864E+02 - 29 0.1661577578E+03 -0.1678720087E+04 0.1899683307E+02 - 29 0.1662170697E+03 -0.1678452808E+04 0.1900015413E+02 - 29 0.1661726742E+03 -0.1678555996E+04 0.1900041735E+02 - 29 0.1662113995E+03 -0.1678695453E+04 0.1899891163E+02 - 29 0.1662111322E+03 -0.1678493476E+04 0.1899878442E+02 - 29 0.1662436797E+03 -0.1678247139E+04 0.1900227643E+02 - 29 0.1661500314E+03 -0.1678698717E+04 0.1899650904E+02 - 29 0.1661526817E+03 -0.1678359871E+04 0.1900347500E+02 - 29 0.1662342457E+03 -0.1678276432E+04 0.1899976267E+02 - 29 0.1662318654E+03 -0.1678420564E+04 0.1900004319E+02 - 29 0.1661856149E+03 -0.1678383691E+04 0.1900113839E+02 - 29 0.1662008963E+03 -0.1678483831E+04 0.1899823352E+02 - 29 0.1663190074E+03 -0.1677985538E+04 0.1900208767E+02 - 29 0.1662459158E+03 -0.1678216522E+04 0.1900143835E+02 - 29 0.1662177439E+03 -0.1678211741E+04 0.1900168495E+02 - 29 0.1661809310E+03 -0.1678427687E+04 0.1900073747E+02 - 29 0.1662273192E+03 -0.1678261273E+04 0.1900100924E+02 - 29 0.1663008693E+03 -0.1678223728E+04 0.1900012103E+02 - 29 0.1662335083E+03 -0.1678073189E+04 0.1900295596E+02 - 29 0.1662223908E+03 -0.1678384941E+04 0.1899940673E+02 - 29 0.1662232481E+03 -0.1678528923E+04 0.1899703452E+02 - 29 0.1661841868E+03 -0.1678196082E+04 0.1900328615E+02 - 29 0.1661497349E+03 -0.1678670434E+04 0.1899669408E+02 - 29 0.1662103745E+03 -0.1678278112E+04 0.1899959502E+02 - 29 0.1661538913E+03 -0.1678762909E+04 0.1899669744E+02 - 29 0.1662143709E+03 -0.1678134441E+04 0.1900425397E+02 - 29 0.1662022153E+03 -0.1678334532E+04 0.1900039797E+02 - 29 0.1663015315E+03 -0.1677881262E+04 0.1900316944E+02 - 29 0.1661890429E+03 -0.1678289779E+04 0.1900221849E+02 - 29 0.1661889531E+03 -0.1678679511E+04 0.1899827703E+02 - 29 0.1662781067E+03 -0.1678320307E+04 0.1900123908E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9600000000E+02, Etot,Ep,Ek (eV) = -0.3576784258E+06 -0.3576792429E+06 0.8171165791E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9600000000E+02 0.87799E+02 0.30000E+03 0.31510E+03 0.10000E+03 0.30250E+05 - TOTAL MOMENTUM - 0.75587E+00 -0.68890E+00 0.31425E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5962407046E-01 - Lattice vector (Angstrom) - 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29 0.001821977842301 -0.001515124511179 -0.001559238497393 - 29 0.000108616669914 -0.002737883997858 -0.001841922602561 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459067E+06 - 29 0.1662230389E+03 -0.1678523959E+04 0.1899789035E+02 - 29 0.1662133504E+03 -0.1678756133E+04 0.1899743894E+02 - 29 0.1661525922E+03 -0.1678718991E+04 0.1899866395E+02 - 29 0.1661638589E+03 -0.1678420231E+04 0.1900264621E+02 - 29 0.1661959979E+03 -0.1678536650E+04 0.1900199877E+02 - 29 0.1661492660E+03 -0.1678485519E+04 0.1900161137E+02 - 29 0.1662682899E+03 -0.1678176250E+04 0.1900366326E+02 - 29 0.1662310906E+03 -0.1678602716E+04 0.1899677207E+02 - 29 0.1661789234E+03 -0.1678723009E+04 0.1899803043E+02 - 29 0.1662416772E+03 -0.1678562794E+04 0.1900020949E+02 - 29 0.1661533363E+03 -0.1678695916E+04 0.1900102898E+02 - 29 0.1661974441E+03 -0.1678564658E+04 0.1899831013E+02 - 29 0.1661666084E+03 -0.1678529145E+04 0.1900029567E+02 - 29 0.1661931859E+03 -0.1678494806E+04 0.1900178548E+02 - 29 0.1661662093E+03 -0.1678932035E+04 0.1899533624E+02 - 29 0.1661377960E+03 -0.1678633143E+04 0.1899996583E+02 - 29 0.1661796813E+03 -0.1678631304E+04 0.1899961681E+02 - 29 0.1661934344E+03 -0.1678293095E+04 0.1900178288E+02 - 29 0.1661981118E+03 -0.1678656219E+04 0.1899786038E+02 - 29 0.1661623854E+03 -0.1678965693E+04 0.1899618656E+02 - 29 0.1661954902E+03 -0.1678550183E+04 0.1900065196E+02 - 29 0.1661913678E+03 -0.1678890160E+04 0.1899587045E+02 - 29 0.1662599200E+03 -0.1678174669E+04 0.1900234537E+02 - 29 0.1661706377E+03 -0.1678578261E+04 0.1899898335E+02 - 29 0.1662392675E+03 -0.1678608512E+04 0.1899730174E+02 - 29 0.1661888601E+03 -0.1678393916E+04 0.1900261693E+02 - 29 0.1661681062E+03 -0.1678601393E+04 0.1899810006E+02 - 29 0.1662210225E+03 -0.1678503512E+04 0.1899927615E+02 - 29 0.1662034683E+03 -0.1678252390E+04 0.1900442639E+02 - 29 0.1662622541E+03 -0.1678221781E+04 0.1900080939E+02 - 29 0.1661918313E+03 -0.1678475117E+04 0.1899988452E+02 - 29 0.1662782568E+03 -0.1677990655E+04 0.1900323896E+02 - 29 0.1661783160E+03 -0.1678426377E+04 0.1900192790E+02 - 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29 0.1661842441E+03 -0.1678388455E+04 0.1900107748E+02 - 29 0.1661997131E+03 -0.1678480458E+04 0.1899816934E+02 - 29 0.1663195260E+03 -0.1677987847E+04 0.1900210268E+02 - 29 0.1662477888E+03 -0.1678213622E+04 0.1900146287E+02 - 29 0.1662175243E+03 -0.1678207283E+04 0.1900161706E+02 - 29 0.1661817705E+03 -0.1678428474E+04 0.1900074952E+02 - 29 0.1662282824E+03 -0.1678262857E+04 0.1900105583E+02 - 29 0.1663012798E+03 -0.1678213154E+04 0.1900008945E+02 - 29 0.1662351558E+03 -0.1678065301E+04 0.1900294313E+02 - 29 0.1662224557E+03 -0.1678378552E+04 0.1899936396E+02 - 29 0.1662230141E+03 -0.1678530993E+04 0.1899707762E+02 - 29 0.1661834332E+03 -0.1678193587E+04 0.1900319313E+02 - 29 0.1661496980E+03 -0.1678659025E+04 0.1899668559E+02 - 29 0.1662105082E+03 -0.1678267011E+04 0.1899951845E+02 - 29 0.1661535021E+03 -0.1678769451E+04 0.1899672319E+02 - 29 0.1662138854E+03 -0.1678139110E+04 0.1900421147E+02 - 29 0.1662019437E+03 -0.1678336999E+04 0.1900042868E+02 - 29 0.1663042253E+03 -0.1677872776E+04 0.1900322366E+02 - 29 0.1661891404E+03 -0.1678301879E+04 0.1900222114E+02 - 29 0.1661884492E+03 -0.1678674363E+04 0.1899825612E+02 - 29 0.1662814001E+03 -0.1678313616E+04 0.1900127165E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9700000000E+02, Etot,Ep,Ek (eV) = -0.3576785179E+06 -0.3576792380E+06 0.7201009660E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9700000000E+02 0.77374E+02 0.30000E+03 0.31265E+03 0.10000E+03 0.30327E+05 - TOTAL MOMENTUM - 0.71236E+00 -0.64856E+00 0.29603E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.5046895703E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726482E+03 0.490360E-01 0.267096E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.490285E-01 0.726433E+03 -0.285320E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.266951E-01 -0.285340E+00 0.727316E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628338293E-02 -0.3123791629E-06 -0.1701176211E-06 - -0.3123791629E-06 -0.4628030552E-02 0.1817808263E-05 - -0.1701176211E-06 0.1817808263E-05 -0.4633653352E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002617674711463 0.996952456829712 0.989372890925489 1 1 1 - 29 0.161508217074072 0.155544795062180 0.989855880131696 1 1 1 - 29 0.161738227131482 0.992205946085803 0.249170590316052 1 1 1 - 29 0.998451116763987 0.167287269456861 0.256526944585928 1 1 1 - 29 0.978575126199368 0.000834749448339 0.482081483444656 1 1 1 - 29 0.168179358766977 0.151810386107179 0.512980333562886 1 1 1 - 29 0.176578796099633 0.995449853183002 0.754472230114871 1 1 1 - 29 0.992541469679451 0.154768341842764 0.740542746881014 1 1 1 - 29 0.992318426902542 0.323572660315145 0.019250505723802 1 1 1 - 29 0.157301116968212 0.484787012158657 0.016351910393472 1 1 1 - 29 0.164101305708405 0.335464978787282 0.284041216434234 1 1 1 - 29 0.006719903957635 0.508360836045816 0.271073526418501 1 1 1 - 29 0.996676851841970 0.331388069319570 0.502625053215499 1 1 1 - 29 0.171400397342773 0.502997750717121 0.529799001429768 1 1 1 - 29 0.179678949400634 0.320567842514303 0.747354429729920 1 1 1 - 29 0.998308915048008 0.494434272860965 0.771244442457712 1 1 1 - 29 0.994008104450347 0.675190172086897 0.007614764834317 1 1 1 - 29 0.168426184874748 0.834080142381739 0.998961291374956 1 1 1 - 29 0.173642811182836 0.668839192086095 0.276919853273711 1 1 1 - 29 0.006276477886990 0.820721512831390 0.263602094844486 1 1 1 - 29 0.000637953432419 0.663260983435057 0.527131476085785 1 1 1 - 29 0.179536241855027 0.826518694194352 0.526365704924213 1 1 1 - 29 0.166685328283677 0.654982404595105 0.779905632810150 1 1 1 - 29 0.003653488169351 0.843127606152955 0.738833846826093 1 1 1 - 29 0.328409336304006 0.004665940068914 0.010253830080233 1 1 1 - 29 0.501749943136201 0.163141708751344 0.981987290622460 1 1 1 - 29 0.500574595949270 0.010439080766714 0.253116255199898 1 1 1 - 29 0.332065434961818 0.162725126028241 0.263725730768776 1 1 1 - 29 0.345672231980921 0.001995675098962 0.495902401949562 1 1 1 - 29 0.510042900906636 0.177120582025610 0.505342426198651 1 1 1 - 29 0.513516345591109 0.006674503127312 0.728416037668641 1 1 1 - 29 0.342693057956044 0.163509430836392 0.737591222975307 1 1 1 - 29 0.328351058931091 0.317730769071488 0.017288627778883 1 1 1 - 29 0.499720756879125 0.505614718903109 0.015776201785164 1 1 1 - 29 0.501930944841719 0.325333411925812 0.239601444141657 1 1 1 - 29 0.330425391402263 0.497017428185332 0.256124357097849 1 1 1 - 29 0.348673085839007 0.328055988627884 0.510847455360257 1 1 1 - 29 0.503747004126843 0.502975907106129 0.507037911607402 1 1 1 - 29 0.498182674723209 0.336382181585220 0.774148236493704 1 1 1 - 29 0.326084396335019 0.498972944681938 0.809617231257376 1 1 1 - 29 0.329408870821572 0.669941732345407 0.027827146339528 1 1 1 - 29 0.507663298366752 0.829551286367450 0.014844326036604 1 1 1 - 29 0.499997551505313 0.666554263863781 0.276806121184097 1 1 1 - 29 0.337309380321742 0.840614295060431 0.251732424405783 1 1 1 - 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29 0.1661956663E+03 -0.1678549152E+04 0.1900066227E+02 - 29 0.1661912561E+03 -0.1678888360E+04 0.1899588980E+02 - 29 0.1662611431E+03 -0.1678168471E+04 0.1900238523E+02 - 29 0.1661701617E+03 -0.1678571759E+04 0.1899895934E+02 - 29 0.1662410483E+03 -0.1678598552E+04 0.1899736568E+02 - 29 0.1661875611E+03 -0.1678392513E+04 0.1900253164E+02 - 29 0.1661681866E+03 -0.1678602920E+04 0.1899808912E+02 - 29 0.1662201037E+03 -0.1678506987E+04 0.1899931734E+02 - 29 0.1662011966E+03 -0.1678256883E+04 0.1900435317E+02 - 29 0.1662638212E+03 -0.1678214123E+04 0.1900085690E+02 - 29 0.1661916520E+03 -0.1678477104E+04 0.1899984617E+02 - 29 0.1662793197E+03 -0.1677991005E+04 0.1900325648E+02 - 29 0.1661784251E+03 -0.1678421380E+04 0.1900189255E+02 - 29 0.1661941066E+03 -0.1678261618E+04 0.1900360733E+02 - 29 0.1661413082E+03 -0.1678661500E+04 0.1899655279E+02 - 29 0.1661309615E+03 -0.1678816849E+04 0.1899711071E+02 - 29 0.1662221149E+03 -0.1678649840E+04 0.1899935303E+02 - 29 0.1661641395E+03 -0.1678815611E+04 0.1899742725E+02 - 29 0.1661533160E+03 -0.1678717944E+04 0.1899523233E+02 - 29 0.1663089296E+03 -0.1678329104E+04 0.1900234719E+02 - 29 0.1662137799E+03 -0.1678245458E+04 0.1900319512E+02 - 29 0.1661574729E+03 -0.1678721626E+04 0.1899680594E+02 - 29 0.1662171701E+03 -0.1678448894E+04 0.1900019410E+02 - 29 0.1661712106E+03 -0.1678563610E+04 0.1900038910E+02 - 29 0.1662129621E+03 -0.1678695124E+04 0.1899895303E+02 - 29 0.1662118748E+03 -0.1678498706E+04 0.1899876049E+02 - 29 0.1662448073E+03 -0.1678247136E+04 0.1900229000E+02 - 29 0.1661511506E+03 -0.1678689310E+04 0.1899661005E+02 - 29 0.1661515013E+03 -0.1678367061E+04 0.1900344205E+02 - 29 0.1662352238E+03 -0.1678274145E+04 0.1899977809E+02 - 29 0.1662297056E+03 -0.1678428730E+04 0.1900004033E+02 - 29 0.1661830385E+03 -0.1678397191E+04 0.1900104766E+02 - 29 0.1661986675E+03 -0.1678481401E+04 0.1899813444E+02 - 29 0.1663195086E+03 -0.1677982221E+04 0.1900204863E+02 - 29 0.1662495204E+03 -0.1678215213E+04 0.1900150557E+02 - 29 0.1662172716E+03 -0.1678205134E+04 0.1900156354E+02 - 29 0.1661824188E+03 -0.1678425356E+04 0.1900073870E+02 - 29 0.1662290248E+03 -0.1678265019E+04 0.1900109668E+02 - 29 0.1663014326E+03 -0.1678203657E+04 0.1900006647E+02 - 29 0.1662367615E+03 -0.1678065140E+04 0.1900296452E+02 - 29 0.1662226172E+03 -0.1678382194E+04 0.1899938392E+02 - 29 0.1662223886E+03 -0.1678523012E+04 0.1899705812E+02 - 29 0.1661827597E+03 -0.1678194670E+04 0.1900312495E+02 - 29 0.1661498883E+03 -0.1678658722E+04 0.1899675453E+02 - 29 0.1662105930E+03 -0.1678261025E+04 0.1899947451E+02 - 29 0.1661530862E+03 -0.1678772165E+04 0.1899671691E+02 - 29 0.1662133732E+03 -0.1678143782E+04 0.1900416425E+02 - 29 0.1662016552E+03 -0.1678341963E+04 0.1900046958E+02 - 29 0.1663064343E+03 -0.1677868344E+04 0.1900328595E+02 - 29 0.1661888357E+03 -0.1678298623E+04 0.1900212680E+02 - 29 0.1661880846E+03 -0.1678674879E+04 0.1899827898E+02 - 29 0.1662845000E+03 -0.1678324348E+04 0.1900140322E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9800000000E+02, Etot,Ep,Ek (eV) = -0.3576785864E+06 -0.3576792369E+06 0.6505749837E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9800000000E+02 0.69904E+02 0.30000E+03 0.31018E+03 0.10000E+03 0.30397E+05 - TOTAL MOMENTUM - 0.67762E+00 -0.61606E+00 0.28144E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.4100663093E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726478E+03 0.509915E-01 0.246870E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.509940E-01 0.726424E+03 -0.287740E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.247164E-01 -0.287686E+00 0.727299E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628315250E-02 -0.3248692973E-06 -0.1573718956E-06 - -0.3248692973E-06 -0.4627973384E-02 0.1832990169E-05 - -0.1573718956E-06 0.1832990169E-05 -0.4633543501E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002648165567431 0.996904094494473 0.989342446033703 1 1 1 - 29 0.161614629151768 0.155344496004991 0.990012604679793 1 1 1 - 29 0.161779847280924 0.992333802428688 0.249376772481175 1 1 1 - 29 0.998323204382997 0.167238540803452 0.256422339663663 1 1 1 - 29 0.978672430855158 0.000841821022627 0.482157303879306 1 1 1 - 29 0.168201758309523 0.151793192853677 0.513059252005948 1 1 1 - 29 0.176590540778176 0.995530217042352 0.754702730112998 1 1 1 - 29 0.992443761542165 0.154743907078368 0.740665496533927 1 1 1 - 29 0.992323856854471 0.323735070596274 0.019197043825830 1 1 1 - 29 0.157414049297528 0.484821020770962 0.016307421723556 1 1 1 - 29 0.164067451029400 0.335419910210611 0.283938011872597 1 1 1 - 29 0.006733323080489 0.508296643415050 0.271154423315846 1 1 1 - 29 0.996649928544344 0.331384546070554 0.502695791218213 1 1 1 - 29 0.171534860583937 0.502977394904257 0.529739528833187 1 1 1 - 29 0.179448122465091 0.320419195846383 0.747531277837267 1 1 1 - 29 0.998440063116869 0.494511968236437 0.771311236085892 1 1 1 - 29 0.994058233212969 0.675095478141072 0.007797084688226 1 1 1 - 29 0.168495469761458 0.834156851093145 0.999066456197507 1 1 1 - 29 0.173618660472441 0.668835862503743 0.276880730714946 1 1 1 - 29 0.006370495449935 0.820717106545462 0.263589438244390 1 1 1 - 29 0.000699114607107 0.663339375710880 0.527143708075076 1 1 1 - 29 0.179486930927975 0.826502540334678 0.526629074038359 1 1 1 - 29 0.166843252438460 0.655099012544126 0.780054579111843 1 1 1 - 29 0.003684169148473 0.842960844335317 0.739083617634017 1 1 1 - 29 0.328363300256949 0.004535696231444 0.010102178404596 1 1 1 - 29 0.501687586697945 0.163192781807684 0.982261320317879 1 1 1 - 29 0.500529578880334 0.010527670108465 0.253293565055867 1 1 1 - 29 0.332147376232261 0.162739966414714 0.263537270962548 1 1 1 - 29 0.345630184912716 0.001798513182932 0.495999865742442 1 1 1 - 29 0.510045608252012 0.177112656528761 0.505461591118303 1 1 1 - 29 0.513465362891208 0.006800012082437 0.728657170121694 1 1 1 - 29 0.342643346740168 0.163584679875803 0.737615130642736 1 1 1 - 29 0.328341232554621 0.317786559081384 0.017238044393104 1 1 1 - 29 0.499721316772469 0.505779326393716 0.015806796426710 1 1 1 - 29 0.501878413505615 0.325340559499058 0.239903492185977 1 1 1 - 29 0.330426465299914 0.496900693849691 0.256149909935531 1 1 1 - 29 0.348631207068526 0.327995890132805 0.510963320344703 1 1 1 - 29 0.503872630384493 0.503126930335279 0.507090289112965 1 1 1 - 29 0.498142290728207 0.336411205758818 0.774029982482813 1 1 1 - 29 0.326004126842921 0.499022378822563 0.809645955126838 1 1 1 - 29 0.329300371202143 0.669830913182329 0.027738554842770 1 1 1 - 29 0.507647346851134 0.829595824172213 0.014807136756441 1 1 1 - 29 0.499985061360025 0.666535199662234 0.276706039511794 1 1 1 - 29 0.337373757869722 0.840538669313666 0.251594568335023 1 1 1 - 29 0.331763743430157 0.657602202366467 0.547007462610041 1 1 1 - 29 0.505506904560620 0.824837484562041 0.507966691675721 1 1 1 - 29 0.504591859829323 0.662474166857391 0.774728792704512 1 1 1 - 29 0.344309888541458 0.836343120141985 0.774592529512729 1 1 1 - 29 0.666467284675173 0.998841958619147 0.986155578314625 1 1 1 - 29 0.838616265166036 0.160252076669698 0.984252230659127 1 1 1 - 29 0.824647242767972 0.009054604290892 0.246589006689728 1 1 1 - 29 0.665087997614071 0.167163119605678 0.227893747292972 1 1 1 - 29 0.672071449470733 0.004888306471144 0.493049210808101 1 1 1 - 29 0.826943430870628 0.179769242379871 0.499706160025813 1 1 1 - 29 0.831087608275523 0.001452207696838 0.744200992324746 1 1 1 - 29 0.676702586808182 0.172829486154681 0.739457615346307 1 1 1 - 29 0.677106197126258 0.345529031546430 0.995940423386359 1 1 1 - 29 0.842270872982709 0.498247956902389 0.026829453271094 1 1 1 - 29 0.826373019762473 0.325407434267647 0.259821062655750 1 1 1 - 29 0.669069908846149 0.500053084774479 0.251444999712351 1 1 1 - 29 0.666689316451708 0.346490484032321 0.501222340788467 1 1 1 - 29 0.830800907606641 0.497921402441197 0.483623893432150 1 1 1 - 29 0.834448578562674 0.336049975733879 0.753546778815490 1 1 1 - 29 0.675891589600511 0.504965382473475 0.760199955240786 1 1 1 - 29 0.666760253954776 0.666074409445355 0.009302258011371 1 1 1 - 29 0.825701121923505 0.844261147958804 0.002156970162756 1 1 1 - 29 0.830269889457117 0.664699688177810 0.245937027594450 1 1 1 - 29 0.669984938944466 0.829975658512421 0.259105945797200 1 1 1 - 29 0.664258407980171 0.664364947907757 0.503691046915719 1 1 1 - 29 0.821759358120474 0.827796147185428 0.502428307720111 1 1 1 - 29 0.840674609002688 0.670953710888885 0.757056472834547 1 1 1 - 29 0.662327446149731 0.816913712552864 0.739270502306066 1 1 1 - nonperiodic_Position (normalized), move_x, move_y, move_z - 29 0.002648165567431 -0.003095905505527 -0.010657553966297 1 1 1 - 29 0.161614629151768 0.155344496004992 -0.009987395320206 1 1 1 - 29 0.161779847280925 -0.007666197571313 0.249376772481176 1 1 1 - 29 -0.001676795617004 0.167238540803453 0.256422339663664 1 1 1 - 29 -0.021327569144843 0.000841821022627 0.482157303879306 1 1 1 - 29 0.168201758309523 0.151793192853676 0.513059252005948 1 1 1 - 29 0.176590540778176 -0.004469782957648 0.754702730112998 1 1 1 - 29 -0.007556238457835 0.154743907078368 0.740665496533928 1 1 1 - 29 -0.007676143145529 0.323735070596273 0.019197043825830 1 1 1 - 29 0.157414049297528 0.484821020770962 0.016307421723556 1 1 1 - 29 0.164067451029400 0.335419910210611 0.283938011872597 1 1 1 - 29 0.006733323080490 0.508296643415051 0.271154423315846 1 1 1 - 29 -0.003350071455657 0.331384546070555 0.502695791218213 1 1 1 - 29 0.171534860583937 0.502977394904257 0.529739528833189 1 1 1 - 29 0.179448122465092 0.320419195846384 0.747531277837268 1 1 1 - 29 -0.001559936883132 0.494511968236436 0.771311236085892 1 1 1 - 29 -0.005941766787030 0.675095478141072 0.007797084688226 1 1 1 - 29 0.168495469761459 0.834156851093147 -0.000933543802493 1 1 1 - 29 0.173618660472440 0.668835862503743 0.276880730714946 1 1 1 - 29 0.006370495449934 0.820717106545462 0.263589438244390 1 1 1 - 29 0.000699114607108 0.663339375710882 0.527143708075076 1 1 1 - 29 0.179486930927975 0.826502540334678 0.526629074038358 1 1 1 - 29 0.166843252438459 0.655099012544126 0.780054579111843 1 1 1 - 29 0.003684169148471 0.842960844335317 0.739083617634017 1 1 1 - 29 0.328363300256949 0.004535696231444 0.010102178404597 1 1 1 - 29 0.501687586697945 0.163192781807683 -0.017738679682120 1 1 1 - 29 0.500529578880334 0.010527670108464 0.253293565055868 1 1 1 - 29 0.332147376232261 0.162739966414713 0.263537270962548 1 1 1 - 29 0.345630184912716 0.001798513182934 0.495999865742441 1 1 1 - 29 0.510045608252011 0.177112656528760 0.505461591118303 1 1 1 - 29 0.513465362891209 0.006800012082437 0.728657170121693 1 1 1 - 29 0.342643346740167 0.163584679875803 0.737615130642737 1 1 1 - 29 0.328341232554620 0.317786559081383 0.017238044393103 1 1 1 - 29 0.499721316772470 0.505779326393718 0.015806796426711 1 1 1 - 29 0.501878413505615 0.325340559499058 0.239903492185978 1 1 1 - 29 0.330426465299914 0.496900693849692 0.256149909935530 1 1 1 - 29 0.348631207068526 0.327995890132804 0.510963320344703 1 1 1 - 29 0.503872630384494 0.503126930335280 0.507090289112965 1 1 1 - 29 0.498142290728207 0.336411205758817 0.774029982482813 1 1 1 - 29 0.326004126842922 0.499022378822562 0.809645955126838 1 1 1 - 29 0.329300371202143 0.669830913182330 0.027738554842769 1 1 1 - 29 0.507647346851133 0.829595824172212 0.014807136756441 1 1 1 - 29 0.499985061360025 0.666535199662234 0.276706039511794 1 1 1 - 29 0.337373757869721 0.840538669313666 0.251594568335023 1 1 1 - 29 0.331763743430157 0.657602202366465 0.547007462610041 1 1 1 - 29 0.505506904560619 0.824837484562041 0.507966691675721 1 1 1 - 29 0.504591859829323 0.662474166857391 0.774728792704511 1 1 1 - 29 0.344309888541457 0.836343120141985 0.774592529512728 1 1 1 - 29 0.666467284675172 -0.001158041380852 -0.013844421685374 1 1 1 - 29 0.838616265166037 0.160252076669697 -0.015747769340874 1 1 1 - 29 0.824647242767973 0.009054604290892 0.246589006689728 1 1 1 - 29 0.665087997614071 0.167163119605678 0.227893747292973 1 1 1 - 29 0.672071449470735 0.004888306471144 0.493049210808101 1 1 1 - 29 0.826943430870628 0.179769242379870 0.499706160025813 1 1 1 - 29 0.831087608275523 0.001452207696838 0.744200992324745 1 1 1 - 29 0.676702586808184 0.172829486154683 0.739457615346306 1 1 1 - 29 0.677106197126259 0.345529031546431 -0.004059576613640 1 1 1 - 29 0.842270872982710 0.498247956902388 0.026829453271094 1 1 1 - 29 0.826373019762473 0.325407434267648 0.259821062655750 1 1 1 - 29 0.669069908846149 0.500053084774479 0.251444999712352 1 1 1 - 29 0.666689316451709 0.346490484032321 0.501222340788468 1 1 1 - 29 0.830800907606641 0.497921402441198 0.483623893432151 1 1 1 - 29 0.834448578562674 0.336049975733880 0.753546778815491 1 1 1 - 29 0.675891589600510 0.504965382473474 0.760199955240786 1 1 1 - 29 0.666760253954776 0.666074409445355 0.009302258011371 1 1 1 - 29 0.825701121923505 0.844261147958802 0.002156970162756 1 1 1 - 29 0.830269889457118 0.664699688177809 0.245937027594451 1 1 1 - 29 0.669984938944464 0.829975658512421 0.259105945797201 1 1 1 - 29 0.664258407980172 0.664364947907756 0.503691046915719 1 1 1 - 29 0.821759358120474 0.827796147185428 0.502428307720110 1 1 1 - 29 0.840674609002688 0.670953710888884 0.757056472834546 1 1 1 - 29 0.662327446149731 0.816913712552863 0.739270502306065 1 1 1 - Force (-force, eV/Angstrom) - 29 0.376734235150883 0.190375946455411 -0.740547276613880 - 29 -0.008817871217546 -0.785123663622651 -0.532065233273741 - 29 0.058960667456730 -0.297055510366779 -0.552353700548828 - 29 -0.262848950651246 0.323704387183945 0.135098067859762 - 29 -0.956333721783963 0.301789749203443 -0.388922349999788 - 29 0.357576312986950 -0.326838105880467 0.619366937187057 - 29 0.178640679574766 -0.095478020283975 0.386894725813347 - 29 -0.745377541308953 -0.708535694224083 0.057822943837379 - 29 -0.609392132958540 -0.272098854737141 0.462518154035219 - 29 0.026211328612268 -0.238658077434210 -0.321204963881238 - 29 -0.394188389170853 0.426461048639612 0.483549791245666 - 29 0.001062659277698 0.207722074552671 0.212421529704165 - 29 -0.322979188801362 -0.223268777549439 -0.536555081872521 - 29 0.103399069113783 0.613992810032063 0.298253193075746 - 29 0.858456665774561 -0.400281243247358 -0.179606607737605 - 29 -0.037813942189357 0.082794129972693 0.380547739164429 - 29 -0.462126469027352 0.223353732462058 0.116680631445726 - 29 0.261217440366544 0.247811564786590 -0.354716222250876 - 29 -0.001847057587100 0.151495202014185 0.216326707267160 - 29 0.429609532817113 -0.551032235829402 -0.162143690801904 - 29 -0.208611445487277 -0.094801670321707 0.488508518181029 - 29 0.142506700673129 -0.307505613952124 0.508223764407455 - 29 0.395840277769898 -0.779526712818315 0.063181685762201 - 29 0.361151727266271 0.396051878296841 -0.326138080471738 - 29 -0.781935035946889 0.027252026197595 0.155915104805313 - 29 -0.142746482683986 0.120148660849170 -0.573181100450578 - 29 -0.472687592444500 0.633931554290630 0.322217432938149 - 29 0.288092296445614 -0.271497816011910 0.205847764096449 - 29 0.485885276701375 0.557732012526459 -0.418549104678525 - 29 -0.216984089633748 0.253723675729749 0.433486572602808 - 29 0.347523062758344 0.675300770981711 -0.664028349802104 - 29 0.271650088144537 0.307156932544845 -0.770596101491170 - 29 0.176510505913181 -0.231563396721922 0.098161821139947 - 29 -0.240341260242468 0.366813071918250 -0.321546479152830 - 29 -0.102997809704129 -0.514547328631107 -0.191528774180663 - 29 -0.187011627857921 0.153833846596650 -0.396419825344247 - 29 0.645772870244369 -0.841078001345820 0.430767628447066 - 29 0.415602135481829 0.435847961324927 -0.323185445477656 - 29 -0.315915762613054 -0.448754947446401 0.512409642982456 - 29 -0.544731297744305 0.335878105946310 1.324291219975310 - 29 -0.400470394574964 -0.022383051713174 0.251430696962078 - 29 0.214749874087644 -0.407528031090266 0.022957831403689 - 29 0.475986546157351 0.095723006886697 0.896268639532029 - 29 0.001778686443844 0.305211949516375 -0.434653387968675 - 29 -0.556202779140673 -0.207009764050740 0.755778775372382 - 29 0.777875842016332 -0.632172644898834 0.085141488159649 - 29 0.590694037429771 0.183220362724559 0.496653714979009 - 29 -0.132118262854295 0.112504372233973 0.469044127952015 - 29 0.281953108721986 -0.040790536927157 -0.222532194913602 - 29 0.468894297274848 -0.310100186331680 -0.745251081586758 - 29 -0.345355637697738 0.433633326223604 0.346948434001758 - 29 -0.038863945308367 -0.172326262996563 -0.379980495795870 - 29 0.252792409787523 0.153080996021307 0.001001277141556 - 29 -0.111232443943211 0.827802497614743 0.121517836220154 - 29 0.319275029532537 0.638005241136631 0.168261340442332 - 29 0.677502928390276 -0.100834255331975 -0.690468990462832 - 29 0.522582628541201 0.823867883289153 -0.246772878201793 - 29 0.058936710840533 -0.129061740453305 0.737565911048144 - 29 -0.380519778163450 -0.377392951972254 0.712006904308742 - 29 0.568741349431508 -0.061251320165813 0.055493352519547 - 29 0.407647749338027 0.565726446242861 -0.352923279273915 - 29 -0.409936825181449 -0.400970241007870 -1.101028712116882 - 29 -0.313122307929733 -0.216957569546871 0.046601927407465 - 29 0.151028609708383 -0.031159712036793 0.189640771995641 - 29 -0.417204490417442 0.018825270236296 -0.039450488631396 - 29 -0.476076595124216 0.668336095002835 0.101288410289580 - 29 -0.307505203740397 -0.552817491203151 -0.565012545878085 - 29 0.392782695915803 -0.438525215672879 0.322814491045210 - 29 -0.540492677242997 0.648402537356771 -0.009729338447698 - 29 -1.033482236419726 -0.182240170881382 0.126315500823562 - 29 0.468183778610031 0.323779760881582 -0.220887841026389 - 29 -0.355096508670807 -1.189779708840545 -1.049775360755029 - Velocity (bohr/fs) - 29 0.000557839995567 -0.000995060637281 -0.000302797984648 - 29 0.002132058934837 -0.003900979652551 0.002166650525050 - 29 0.000825162926964 0.002601798689808 0.002829724924054 - 29 -0.002524571954926 -0.001021052882487 -0.001415329980016 - 29 0.002082277693151 0.000099372961169 0.001066589203424 - 29 0.000398498102980 -0.000298547199345 0.000966853636227 - 29 0.000210181062966 0.001622588744346 0.003022924865033 - 29 -0.001852232327048 -0.000390141310886 0.001630557472068 - 29 0.000194004660483 0.003290224107233 -0.000778411948832 - 29 0.002257720540807 0.000714393940313 -0.000548955301061 - 29 -0.000622755719005 -0.000962141489739 -0.001445395576928 - 29 0.000268559546088 -0.001314478163825 0.001050209956103 - 29 -0.000493924296065 -0.000039307949024 0.001019399807623 - 29 0.002678060428369 -0.000493528033884 -0.000835665867743 - 29 -0.004742268758002 -0.002920529830028 0.002385969921779 - 29 0.002631436792896 0.001544208205206 0.000838411772253 - 29 0.001068458813130 -0.001927432354006 0.002417554876578 - 29 0.001350827011692 0.001501359659663 0.001453536107128 - 29 -0.000483342075675 -0.000087871592211 -0.000552538476037 - 29 0.001822517462174 -0.000011125350021 -0.000146270339655 - 29 0.001253899896475 0.001583014564317 0.000094932928157 - 29 -0.001007357037963 -0.000280439333228 0.003444733861720 - 29 0.003106926241832 0.002444071148233 0.001979520261769 - 29 0.000563827574474 -0.003394705546395 0.003379957397182 - 29 -0.000812420443466 -0.002611852256312 -0.002046294473761 - 29 -0.001228667776544 0.001005888370929 0.003738371227892 - 29 -0.000835289924786 0.001685229950959 0.002321912527324 - 29 0.001600501291131 0.000335159405515 -0.002544652504678 - 29 -0.000909953347786 -0.004026069881232 0.001359663365550 - 29 0.000084575772864 -0.000194206552547 0.001530135439966 - 29 -0.001069521544036 0.002418729653381 0.003311921363588 - 29 -0.001033443895837 0.001463826433332 0.000426987328212 - 29 -0.000221465658994 0.001149557924423 -0.000688999886771 - 29 0.000044843024743 0.003244817067291 0.000453418556566 - 29 -0.001037489332627 0.000215126912195 0.004058997117609 - 29 0.000047673038580 -0.002359047152460 0.000396590119784 - 29 -0.000928956785626 -0.001085734786383 0.001486463362089 - 29 0.002457418843358 0.002963141811361 0.000744438651281 - 29 -0.000764453445759 0.000643983544093 -0.001650336913359 - 29 -0.001531112987581 0.000942882696238 0.000198138388048 - 29 -0.002116587701261 -0.002215941613120 -0.001217837178300 - 29 -0.000349468080371 0.000948863820118 -0.000499671537874 - 29 -0.000316712151541 -0.000395141636062 -0.001461459307210 - 29 0.001288865022376 -0.001557060063671 -0.001779490035291 - 29 -0.001121883611313 0.001696662171790 0.001366276382859 - 29 -0.000198294066663 -0.002199032150704 0.001338541930848 - 29 0.001649095459436 0.000304390352348 -0.001064051653485 - 29 -0.001346876784880 0.000564869572079 0.000396637857058 - 29 0.000931772642275 -0.001152285598939 0.001827922329044 - 29 -0.000904554394289 0.001930897341251 -0.002134088692562 - 29 0.002940757142685 -0.000777342128631 0.002255978746953 - 29 0.004302535009493 0.001292114403875 -0.001743033853640 - 29 -0.002347636747750 -0.001467058725960 0.000920540191409 - 29 0.001286245800714 -0.000773651246091 -0.001001662732486 - 29 0.002154176896648 0.001536322469232 0.000406972365663 - 29 -0.002330061423649 -0.002676749758497 -0.001717867416735 - 29 -0.002213407342994 0.002219333354934 0.000668866726485 - 29 -0.002110392406645 -0.000254119580019 -0.000666628837044 - 29 0.003478531349112 0.001673467188715 -0.000734879691283 - 29 0.001799568243294 -0.002456532163683 0.002896534652810 - 29 0.000258177207757 -0.001473590158623 -0.001958459139777 - 29 -0.001049474529853 0.001871032683660 0.004004166071964 - 29 0.000774866459943 -0.000984006337362 -0.000948116891617 - 29 0.001986365205415 -0.002389291641293 0.003884441007420 - 29 -0.001798039346600 0.000380328132564 0.004493844409011 - 29 -0.000526954676864 -0.001266192451155 -0.003495366928710 - 29 0.001447616511795 -0.001720277117996 0.002604903670832 - 29 0.000669721108824 -0.001794817239245 -0.002689308503748 - 29 -0.001731868419103 -0.000248777127720 0.002152284232232 - 29 -0.001717096742124 0.002481721326406 0.000964944789609 - 29 0.001380329411991 -0.001533752068646 -0.001279576609562 - 29 0.000290544774848 -0.001809062606903 -0.001085526738466 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459059E+06 - 29 0.1662235717E+03 -0.1678524379E+04 0.1899789747E+02 - 29 0.1662161068E+03 -0.1678747428E+04 0.1899743140E+02 - 29 0.1661510720E+03 -0.1678718343E+04 0.1899864033E+02 - 29 0.1661631507E+03 -0.1678410386E+04 0.1900253154E+02 - 29 0.1661961621E+03 -0.1678537353E+04 0.1900201854E+02 - 29 0.1661480414E+03 -0.1678485438E+04 0.1900157412E+02 - 29 0.1662724717E+03 -0.1678169497E+04 0.1900365429E+02 - 29 0.1662340079E+03 -0.1678589928E+04 0.1899693363E+02 - 29 0.1661772372E+03 -0.1678718610E+04 0.1899799158E+02 - 29 0.1662441561E+03 -0.1678543128E+04 0.1900033827E+02 - 29 0.1661524950E+03 -0.1678709080E+04 0.1900100734E+02 - 29 0.1661950727E+03 -0.1678563777E+04 0.1899823452E+02 - 29 0.1661663818E+03 -0.1678530660E+04 0.1900029899E+02 - 29 0.1661903110E+03 -0.1678500055E+04 0.1900164994E+02 - 29 0.1661634784E+03 -0.1678934418E+04 0.1899531800E+02 - 29 0.1661367076E+03 -0.1678638341E+04 0.1899989196E+02 - 29 0.1661781030E+03 -0.1678631180E+04 0.1899954028E+02 - 29 0.1661955317E+03 -0.1678287385E+04 0.1900175895E+02 - 29 0.1661976373E+03 -0.1678658862E+04 0.1899786753E+02 - 29 0.1661623908E+03 -0.1678976757E+04 0.1899626692E+02 - 29 0.1661957979E+03 -0.1678550505E+04 0.1900068919E+02 - 29 0.1661910652E+03 -0.1678883945E+04 0.1899588270E+02 - 29 0.1662623470E+03 -0.1678169060E+04 0.1900244921E+02 - 29 0.1661699095E+03 -0.1678574022E+04 0.1899899160E+02 - 29 0.1662428221E+03 -0.1678596715E+04 0.1899746364E+02 - 29 0.1661862817E+03 -0.1678389385E+04 0.1900245329E+02 - 29 0.1661683174E+03 -0.1678607841E+04 0.1899810581E+02 - 29 0.1662190707E+03 -0.1678506031E+04 0.1899932646E+02 - 29 0.1661991260E+03 -0.1678267165E+04 0.1900432160E+02 - 29 0.1662651351E+03 -0.1678208853E+04 0.1900091214E+02 - 29 0.1661913876E+03 -0.1678473735E+04 0.1899978631E+02 - 29 0.1662799483E+03 -0.1677987964E+04 0.1900324205E+02 - 29 0.1661786316E+03 -0.1678420002E+04 0.1900188187E+02 - 29 0.1661933598E+03 -0.1678262858E+04 0.1900356638E+02 - 29 0.1661408608E+03 -0.1678663537E+04 0.1899658157E+02 - 29 0.1661306058E+03 -0.1678815822E+04 0.1899711570E+02 - 29 0.1662218283E+03 -0.1678650712E+04 0.1899938940E+02 - 29 0.1661642004E+03 -0.1678820654E+04 0.1899740032E+02 - 29 0.1661523728E+03 -0.1678724380E+04 0.1899525378E+02 - 29 0.1663104921E+03 -0.1678332144E+04 0.1900241383E+02 - 29 0.1662145784E+03 -0.1678235809E+04 0.1900315958E+02 - 29 0.1661573246E+03 -0.1678719748E+04 0.1899678447E+02 - 29 0.1662170663E+03 -0.1678450573E+04 0.1900022665E+02 - 29 0.1661705322E+03 -0.1678564313E+04 0.1900035957E+02 - 29 0.1662137096E+03 -0.1678700344E+04 0.1899898485E+02 - 29 0.1662118124E+03 -0.1678496274E+04 0.1899870479E+02 - 29 0.1662450917E+03 -0.1678248734E+04 0.1900228359E+02 - 29 0.1661516573E+03 -0.1678682287E+04 0.1899665098E+02 - 29 0.1661510798E+03 -0.1678368294E+04 0.1900342254E+02 - 29 0.1662355027E+03 -0.1678275890E+04 0.1899980606E+02 - 29 0.1662286135E+03 -0.1678427976E+04 0.1899999972E+02 - 29 0.1661817978E+03 -0.1678400182E+04 0.1900099672E+02 - 29 0.1661977968E+03 -0.1678486810E+04 0.1899813637E+02 - 29 0.1663191765E+03 -0.1677979636E+04 0.1900201214E+02 - 29 0.1662507393E+03 -0.1678209911E+04 0.1900149253E+02 - 29 0.1662172655E+03 -0.1678215053E+04 0.1900158842E+02 - 29 0.1661829808E+03 -0.1678424950E+04 0.1900076456E+02 - 29 0.1662294378E+03 -0.1678259370E+04 0.1900107427E+02 - 29 0.1663015191E+03 -0.1678203155E+04 0.1900010528E+02 - 29 0.1662381581E+03 -0.1678067921E+04 0.1900299857E+02 - 29 0.1662226704E+03 -0.1678387301E+04 0.1899940159E+02 - 29 0.1662216240E+03 -0.1678521085E+04 0.1899708671E+02 - 29 0.1661821364E+03 -0.1678196738E+04 0.1900307354E+02 - 29 0.1661502851E+03 -0.1678662566E+04 0.1899684118E+02 - 29 0.1662109998E+03 -0.1678271577E+04 0.1899953524E+02 - 29 0.1661526212E+03 -0.1678770629E+04 0.1899669927E+02 - 29 0.1662126157E+03 -0.1678142935E+04 0.1900408481E+02 - 29 0.1662011682E+03 -0.1678340001E+04 0.1900045608E+02 - 29 0.1663081907E+03 -0.1677866310E+04 0.1900333747E+02 - 29 0.1661885325E+03 -0.1678299171E+04 0.1900206057E+02 - 29 0.1661877573E+03 -0.1678677188E+04 0.1899831400E+02 - 29 0.1662868599E+03 -0.1678324796E+04 0.1900144699E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.9900000000E+02, Etot,Ep,Ek (eV) = -0.3576786372E+06 -0.3576792410E+06 0.6038139369E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.9900000000E+02 0.64879E+02 0.30000E+03 0.30770E+03 0.10000E+03 0.30462E+05 - TOTAL MOMENTUM - 0.65075E+00 -0.59085E+00 0.27012E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.3133768299E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726522E+03 0.538198E-01 0.240778E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.538211E-01 0.726469E+03 -0.295961E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.240930E-01 -0.295970E+00 0.727333E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628596670E-02 -0.3428845641E-06 -0.1534453658E-06 - -0.3428845641E-06 -0.4628255304E-02 0.1885564701E-05 - -0.1534453658E-06 0.1885564701E-05 -0.4633762827E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002672148266734 0.996855288302798 0.989328538200109 1 1 1 - 29 0.161716414462482 0.155163861044535 0.990173243062107 1 1 1 - 29 0.161818805000883 0.992460013965230 0.249585077924355 1 1 1 - 29 0.998204590141631 0.167187562764851 0.256319632301476 1 1 1 - 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29 0.000532508173970 -0.001598319788344 -0.002669704961903 - 29 -0.001508857231971 -0.000420919604966 0.002067124746801 - 29 -0.001356709665125 0.002432164650508 0.000889955486975 - 29 0.001192425324930 -0.001563136029123 -0.001165298147489 - 29 0.000378767989827 -0.001401013787116 -0.000745210203995 -Atomic-Energy, Etot(eV),E_nonloc(eV),Q_atom:dE(eV)= -0.3696459050E+06 - 29 0.1662236106E+03 -0.1678524083E+04 0.1899789389E+02 - 29 0.1662173297E+03 -0.1678743597E+04 0.1899741985E+02 - 29 0.1661503339E+03 -0.1678716561E+04 0.1899863228E+02 - 29 0.1661630770E+03 -0.1678417189E+04 0.1900255451E+02 - 29 0.1661961525E+03 -0.1678534928E+04 0.1900201299E+02 - 29 0.1661476513E+03 -0.1678491789E+04 0.1900160451E+02 - 29 0.1662741008E+03 -0.1678163675E+04 0.1900363279E+02 - 29 0.1662350903E+03 -0.1678584554E+04 0.1899700137E+02 - 29 0.1661765190E+03 -0.1678719319E+04 0.1899800644E+02 - 29 0.1662451670E+03 -0.1678533147E+04 0.1900038647E+02 - 29 0.1661519319E+03 -0.1678706144E+04 0.1900093750E+02 - 29 0.1661940036E+03 -0.1678567428E+04 0.1899822817E+02 - 29 0.1661662244E+03 -0.1678532943E+04 0.1900031377E+02 - 29 0.1661890645E+03 -0.1678508022E+04 0.1900163496E+02 - 29 0.1661620467E+03 -0.1678926739E+04 0.1899526538E+02 - 29 0.1661362938E+03 -0.1678637468E+04 0.1899984839E+02 - 29 0.1661774021E+03 -0.1678632775E+04 0.1899952234E+02 - 29 0.1661962045E+03 -0.1678276486E+04 0.1900170259E+02 - 29 0.1661973759E+03 -0.1678661192E+04 0.1899787977E+02 - 29 0.1661622452E+03 -0.1678973562E+04 0.1899625736E+02 - 29 0.1661958844E+03 -0.1678551496E+04 0.1900071471E+02 - 29 0.1661909645E+03 -0.1678880488E+04 0.1899589032E+02 - 29 0.1662630412E+03 -0.1678157783E+04 0.1900242949E+02 - 29 0.1661697237E+03 -0.1678577174E+04 0.1899903072E+02 - 29 0.1662442153E+03 -0.1678586763E+04 0.1899749931E+02 - 29 0.1661852175E+03 -0.1678394895E+04 0.1900243881E+02 - 29 0.1661684148E+03 -0.1678612113E+04 0.1899811801E+02 - 29 0.1662179298E+03 -0.1678502622E+04 0.1899931897E+02 - 29 0.1661968880E+03 -0.1678270314E+04 0.1900425434E+02 - 29 0.1662662258E+03 -0.1678204364E+04 0.1900097130E+02 - 29 0.1661912467E+03 -0.1678474247E+04 0.1899977123E+02 - 29 0.1662802279E+03 -0.1677986657E+04 0.1900323726E+02 - 29 0.1661789445E+03 -0.1678424432E+04 0.1900190392E+02 - 29 0.1661926727E+03 -0.1678264671E+04 0.1900354057E+02 - 29 0.1661403199E+03 -0.1678659766E+04 0.1899657397E+02 - 29 0.1661302944E+03 -0.1678813870E+04 0.1899712444E+02 - 29 0.1662215030E+03 -0.1678655178E+04 0.1899945123E+02 - 29 0.1661642662E+03 -0.1678818480E+04 0.1899733511E+02 - 29 0.1661513571E+03 -0.1678727510E+04 0.1899525812E+02 - 29 0.1663116858E+03 -0.1678333083E+04 0.1900245462E+02 - 29 0.1662154613E+03 -0.1678232930E+04 0.1900316748E+02 - 29 0.1661573582E+03 -0.1678722024E+04 0.1899679819E+02 - 29 0.1662167025E+03 -0.1678446029E+04 0.1900022008E+02 - 29 0.1661700132E+03 -0.1678568978E+04 0.1900035712E+02 - 29 0.1662140789E+03 -0.1678691245E+04 0.1899893098E+02 - 29 0.1662116542E+03 -0.1678497589E+04 0.1899868292E+02 - 29 0.1662451061E+03 -0.1678242639E+04 0.1900223145E+02 - 29 0.1661522488E+03 -0.1678674036E+04 0.1899668924E+02 - 29 0.1661508086E+03 -0.1678373705E+04 0.1900343913E+02 - 29 0.1662355898E+03 -0.1678277824E+04 0.1899983950E+02 - 29 0.1662275428E+03 -0.1678427490E+04 0.1899997135E+02 - 29 0.1661808168E+03 -0.1678405609E+04 0.1900095971E+02 - 29 0.1661968630E+03 -0.1678490133E+04 0.1899813521E+02 - 29 0.1663186621E+03 -0.1677982323E+04 0.1900201500E+02 - 29 0.1662517678E+03 -0.1678208499E+04 0.1900150346E+02 - 29 0.1662169818E+03 -0.1678214442E+04 0.1900155517E+02 - 29 0.1661836843E+03 -0.1678427890E+04 0.1900082268E+02 - 29 0.1662297294E+03 -0.1678257184E+04 0.1900107903E+02 - 29 0.1663013196E+03 -0.1678203347E+04 0.1900013840E+02 - 29 0.1662391793E+03 -0.1678062172E+04 0.1900297182E+02 - 29 0.1662224821E+03 -0.1678384626E+04 0.1899937094E+02 - 29 0.1662208316E+03 -0.1678523555E+04 0.1899715094E+02 - 29 0.1661815511E+03 -0.1678198274E+04 0.1900302457E+02 - 29 0.1661506203E+03 -0.1678658063E+04 0.1899687025E+02 - 29 0.1662112908E+03 -0.1678274817E+04 0.1899955068E+02 - 29 0.1661522959E+03 -0.1678771425E+04 0.1899671304E+02 - 29 0.1662119934E+03 -0.1678149448E+04 0.1900406216E+02 - 29 0.1662005731E+03 -0.1678339028E+04 0.1900045549E+02 - 29 0.1663095640E+03 -0.1677866988E+04 0.1900339209E+02 - 29 0.1661883679E+03 -0.1678308394E+04 0.1900205408E+02 - 29 0.1661874026E+03 -0.1678677410E+04 0.1899832421E+02 - 29 0.1662886262E+03 -0.1678319412E+04 0.1900143697E+02 - ------------------------------------------------- - 72 atoms,Iteration (fs) = 0.1000000000E+03, Etot,Ep,Ek (eV) = -0.3576786750E+06 -0.3576792516E+06 0.5765619444E+00, SCF = 2 -P_sph(bar),Rcut_MD_sp(A) 0.000000E+00 0.000000E+00 - MD_INFO: METHOD(1-VV,2-NH,3-LV,4-LVPR,5-NHRP) TIME(fs) TEMP(K) DESIRED_TEMP(K) AVE_TEMP(K) TIME_INTERVAL(fs) TOT_TEMP(K) - 2 0.1000000000E+03 0.61951E+02 0.30000E+03 0.30524E+03 0.10000E+03 0.30524E+05 - TOTAL MOMENTUM - 0.63104E+00 -0.57216E+00 0.26176E+01 - MD_NH_INFO: Nose-Hoover Dynamics (NVT), IONS' THERMOSTAT VELOCITY(1/fs) - 0.2154831738E-01 - Lattice vector (Angstrom) - 0.1086378600E+02 0.0000000000E+00 0.0000000000E+00 stress (eV): 0.726552E+03 0.608305E-01 0.234327E-01 - 0.0000000000E+00 0.1086378600E+02 0.0000000000E+00 stress (eV): 0.608155E-01 0.726497E+03 -0.306549E+00 - 0.0000000000E+00 0.0000000000E+00 0.7242524000E+01 stress (eV): 0.234105E-01 -0.306546E+00 0.727353E+03 - Pressure Internal(Hartree/bohr^3) - -0.4628785977E-02 -0.3874969910E-06 -0.1492163744E-06 - -0.3874969910E-06 -0.4628433548E-02 0.1952980909E-05 - -0.1492163744E-06 0.1952980909E-05 -0.4633890760E-02 - Position (normalized), move_x, move_y, move_z - 29 0.002690035779100 0.996805639103302 0.989330503301543 1 1 1 - 29 0.161814598504186 0.155000646877963 0.990339150474864 1 1 1 - 29 0.161855597978736 0.992585662320219 0.249797235939760 1 1 1 - 29 0.998093910462396 0.167134046782213 0.256217780549010 1 1 1 - 29 0.978893883727740 0.000842776029899 0.482323377615807 1 1 1 - 29 0.168229301723905 0.151774207999458 0.513169594865609 1 1 1 - 29 0.176605249491802 0.995684813295358 0.755111496042694 1 1 1 - 29 0.992290817438068 0.154726855524480 0.740892289495888 1 1 1 - 29 0.992358838126623 0.324050763225985 0.019068587856806 1 1 1 - 29 0.157624837832508 0.484894538685730 0.016243620405443 1 1 1 - 29 0.164019855240860 0.335317975519452 0.283714969765719 1 1 1 - 29 0.006758414444149 0.508167749258807 0.271293315397217 1 1 1 - 29 0.996612567330208 0.331386989179945 0.502861127174079 1 1 1 - 29 0.171782938503034 0.502914291830707 0.529609908702146 1 1 1 - 29 0.178980177814909 0.320156546295665 0.747874054040097 1 1 1 - 29 0.998687697602846 0.494654400336970 0.771413370518023 1 1 1 - 29 0.994171042649351 0.674908706408817 0.008132105405545 1 1 1 - 29 0.168614816540599 0.834290705120667 0.999285503672769 1 1 1 - 29 0.173573468851142 0.668823456083445 0.276794218345716 1 1 1 - 29 0.006529472358862 0.820731248464024 0.263575602712361 1 1 1 - 29 0.000822396477233 0.663490258048578 0.527136920716620 1 1 1 - 29 0.179388601883479 0.826484704554354 0.527092234142834 1 1 1 - 29 0.167123387573507 0.655349432125738 0.780330100236752 1 1 1 - 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29 0.325875679694621 0.499101381651920 0.809619142387907 1 1 1 - 29 0.329113085157001 0.669623926605223 0.027557192697112 1 1 1 - 29 0.507608676137315 0.829695920400570 0.014735869757496 1 1 1 - 29 0.499942326605715 0.666495543668642 0.276463774677953 1 1 1 - 29 0.337494458503625 0.840384409291413 0.251362436908604 1 1 1 - 29 0.331673958217184 0.657766841045728 0.547168307795785 1 1 1 - 29 0.505466956061916 0.824648835625328 0.508151321617652 1 1 1 - 29 0.504730149070316 0.662497638201599 0.774558913072987 1 1 1 - 29 0.344187372158102 0.836392903296206 0.774628974917984 1 1 1 - 29 0.666546882429606 0.998735154481862 0.986421695986172 1 1 1 - 29 0.838518631546703 0.160441484466818 0.983983088181956 1 1 1 - 29 0.824932201460694 0.008969750781278 0.246891696647179 1 1 1 - 29 0.665492206114699 0.167288905978913 0.227664505286428 1 1 1 - 29 0.671844543812291 0.004746608546489 0.493178490990683 1 1 1 - 29 0.827066927923430 0.179674025489494 0.499560397139939 1 1 1 - 29 0.831280627741676 0.001578597456446 0.744251209142508 1 1 1 - 29 0.676465759424735 0.172581526358442 0.739244707771794 1 1 1 - 29 0.676884433853096 0.345714271987918 0.996044658901124 1 1 1 - 29 0.842071558937523 0.498227788396734 0.026705386218562 1 1 1 - 29 0.826709436214228 0.325574676890423 0.259688559881903 1 1 1 - 29 0.669222862267608 0.499824686073775 0.251849793267769 1 1 1 - 29 0.666702396734000 0.346336831514516 0.500961709241387 1 1 1 - 29 0.830713886056350 0.498107661780470 0.484232132764988 1 1 1 - 29 0.834529717361028 0.335963718385494 0.753411630498471 1 1 1 - 29 0.676073525540205 0.504742456105636 0.760738022728671 1 1 1 - 29 0.666603261002062 0.666109476081264 0.009935432988376 1 1 1 - 29 0.825664860312521 0.844124127754728 0.001661542925236 1 1 1 - 29 0.830413973588914 0.664553690120242 0.246326470745550 1 1 1 - 29 0.670036941505313 0.829819573167427 0.258714877167145 1 1 1 - 29 0.664111059180940 0.664323842628178 0.503993847282958 1 1 1 - 29 0.821626867427634 0.828033662394415 0.502558671815795 1 1 1 - 29 0.840791056361708 0.670801061445290 0.756885775489092 1 1 1 - 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