| 你好，请问你后面是怎么解决的？我也遇到了CONTCAR一直是0 |
Daisy_zju 发表于 2022-1-11 18:39 我查看了，没什么异常，就很奇怪。这是OUTCAR结尾的内容 ------------------------------------- Iteration 11( 14) --------------------------------------- POTLOK: cpu time 1.2008: real time 1.2062 SETDIJ: cpu time 4.6083: real time 4.6209 EDDAV: cpu time 686.2557: real time 689.1891 DOS: cpu time 0.0350: real time 0.0367 CHARGE: cpu time 46.1630: real time 46.3541 MIXING: cpu time 0.0300: real time 0.0316 -------------------------------------------- LOOP: cpu time 738.2938: real time 741.4385 eigenvalue-minimisations : 46256 total energy-change (2. order) : 0.7965918E-03 (-0.6095357E-03) number of electron 508.0000003 magnetization 0.0000000 augmentation part 82.1618805 magnetization 0.0000112 Broyden mixing: rms(total) = 0.11570E-01 rms(broyden)= 0.11569E-01 rms(prec ) = 0.14545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8040 4.8000 1.2548 1.2548 0.7826 0.6415 0.0456 0.3870 0.3510 0.2793 0.1796 0.1741 0.1562 0.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1012.54772684 Ewald energy TEWEN = 86760.28515625 -Hartree energ DENC = -106432.34227233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1307.57924231 PAW double counting = 45344.35991823 -42835.30038626 entropy T*S EENTRO = -12.94176765 eigenvalues EBANDS = -3165.70044030 atomic energy EATOM = 19626.03160906 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1010.63969847 eV energy without entropy = -997.69793081 energy(sigma->0) = -1004.16881464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 15) --------------------------------------- POTLOK: cpu time 1.2038: real time 1.2085 SETDIJ: cpu time 4.6043: real time 4.6160 EDDAV: cpu time 680.7315: real time 683.2694 DOS: cpu time 0.0360: real time 0.0377 CHARGE: cpu time 46.2270: real time 46.3403 MIXING: cpu time 0.0320: real time 0.0326 -------------------------------------------- LOOP: cpu time 732.8336: real time 735.5046 eigenvalue-minimisations : 45856 total energy-change (2. order) : 0.8779086E-04 (-0.1514931E-03) number of electron 508.0000003 magnetization 0.0000000 augmentation part 82.1636222 magnetization 0.0000117 Broyden mixing: rms(total) = 0.87205E-02 rms(broyden)= 0.87199E-02 rms(prec ) = 0.11417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7699 4.8076 1.2767 1.2767 0.6873 0.6873 0.4068 0.4068 0.0456 0.2786 0.2438 0.1882 0.1714 0.1563 0.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1012.54772684 Ewald energy TEWEN = 86760.28515625 -Hartree energ DENC = -106432.15622876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1307.57965651 PAW double counting = 45344.37800524 -42835.31856306 entropy T*S EENTRO = -12.94486604 eigenvalues EBANDS = -3165.88279369 atomic energy EATOM = 19626.03160906 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1010.63961067 eV energy without entropy = -997.69474463 energy(sigma->0) = -1004.16717765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 16) --------------------------------------- POTLOK: cpu time 1.2018: real time 1.2085 SETDIJ: cpu time 4.6073: real time 4.6183 EDDAV: cpu time 689.9411: real time 691.7060 DOS: cpu time 0.0340: real time 0.0377 CHARGE: cpu time 46.2210: real time 46.3491 MIXING: cpu time 0.0320: real time 0.0335 -------------------------------------------- LOOP: cpu time 742.0372: real time 743.9531 eigenvalue-minimisations : 46552 total energy-change (2. order) : 0.4111780E-04 (-0.7197356E-04) number of electron 508.0000003 magnetization 0.0000000 augmentation part 82.1646526 magnetization 0.0000116 Broyden mixing: rms(total) = 0.65822E-02 rms(broyden)= 0.65816E-02 rms(prec ) = 0.87606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8041 4.8477 1.4007 1.4007 0.9267 0.9267 0.5427 0.5427 0.0456 0.3267 0.2836 0.1885 0.1732 0.1463 0.1561 0.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1012.54772684 Ewald energy TEWEN = 86760.28515625 -Hartree energ DENC = -106431.99832455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1307.58051723 PAW double counting = 45344.38431616 -42835.32504983 entropy T*S EENTRO = -12.94572887 eigenvalues EBANDS = -3166.03875739 atomic energy EATOM = 19626.03160906 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1010.63956956 eV energy without entropy = -997.69384069 energy(sigma->0) = -1004.16670512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 17) --------------------------------------- POTLOK: cpu time 1.2018: real time 1.2081 SETDIJ: cpu time 4.6043: real time 4.6160 EDDAV: cpu time 646.1858: real time 648.5854 DOS: cpu time 0.0350: real time 0.0408 CHARGE: cpu time 46.1430: real time 46.3343 MIXING: cpu time 0.0330: real time 0.0347 -------------------------------------------- LOOP: cpu time 698.2029: real time 700.8193 eigenvalue-minimisations : 42976 total energy-change (2. order) : 0.3213403E-04 (-0.3626803E-04) number of electron 508.0000003 magnetization 0.0000000 augmentation part 82.1639675 magnetization 0.0000117 Broyden mixing: rms(total) = 0.51039E-02 rms(broyden)= 0.51036E-02 rms(prec ) = 0.63435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8023 4.8635 1.4047 1.4047 1.1052 1.1052 0.5652 0.5652 0.0456 0.3421 0.3421 0.2812 0.1879 0.1720 0.1560 0.1459 0.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1012.54772684 Ewald energy TEWEN = 86760.28515625 -Hartree energ DENC = -106431.85023017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -1307.58313025 PAW double counting = 45344.47568971 -42835.41730874 entropy T*S EENTRO = -12.94513718 eigenvalues EBANDS = -3166.18391295 atomic energy EATOM = 19626.03160906 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1010.63953742 eV energy without entropy = -997.69440024 energy(sigma->0) = -1004.16696883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 18) --------------------------------------- POTLOK: cpu time 1.2048: real time 1.2111 SETDIJ: cpu time 4.6063: real time 4.6151 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xiaoguo1 发表于 2022-1-11 17:39 OSZICAR看起来挺正常的，每一步离子步完成应该CONTCAR和XDATCAR都会有更新才对，不可能一直没有写入，建议查查OUTCAR有没有报错。 |
xiaoguo1 发表于 2022-1-11 17:38 这是OSZICAR的内容，麻烦您了 |
Daisy_zju 发表于 2022-1-11 16:08 N E dE d eps ncg rms rms(c) DAV: 1 0.498751773620E+04 0.49875E+04 -0.15334E+05 30456 0.109E+03 DAV: 2 0.630086849756E+03 -0.43574E+04 -0.42410E+04 33264 0.298E+02 DAV: 3 -0.113583877633E+04 -0.17659E+04 -0.17408E+04 49896 0.173E+02 DAV: 4 -0.132348761889E+04 -0.18765E+03 -0.18560E+03 43480 0.662E+01 DAV: 5 -0.132989381019E+04 -0.64062E+01 -0.62090E+01 46920 0.128E+01 DAV: 6 -0.133035302653E+04 -0.45922E+00 -0.43112E+00 45656 0.212E+00 DAV: 7 -0.133044326469E+04 -0.90238E-01 -0.84664E-01 47512 0.533E-01 DAV: 8 -0.133046877846E+04 -0.25514E-01 -0.24156E-01 44648 0.164E-01 DAV: 9 -0.133047862721E+04 -0.98487E-02 -0.93571E-02 32936 0.621E-02 DAV: 10 -0.133048330175E+04 -0.46745E-02 -0.44792E-02 28904 0.292E-02 DAV: 11 -0.133048588485E+04 -0.25831E-02 -0.24850E-02 26224 0.157E-02 DAV: 12 -0.133048746286E+04 -0.15780E-02 -0.15300E-02 25000 0.996E-03 DAV: 13 -0.133048849520E+04 -0.10323E-02 -0.10049E-02 24144 0.650E-03 DAV: 14 -0.133048920452E+04 -0.70932E-03 -0.69444E-03 23064 0.473E-03 DAV: 15 -0.133048970935E+04 -0.50483E-03 -0.49564E-03 22192 0.341E-03 DAV: 16 -0.133049007936E+04 -0.37001E-03 -0.36458E-03 21864 0.269E-03 DAV: 17 -0.133049035669E+04 -0.27733E-03 -0.27370E-03 21640 0.205E-03 DAV: 18 -0.133049056899E+04 -0.21229E-03 -0.21001E-03 20952 0.171E-03 DAV: 19 -0.133049073422E+04 -0.16523E-03 -0.16362E-03 20728 0.135E-03 DAV: 20 -0.133049086496E+04 -0.13074E-03 -0.12967E-03 20216 0.117E-03 0.173E+02 DAV: 21 -0.130508030081E+04 0.25411E+02 -0.34039E+03 48168 0.791E+01 0.109E+02 DAV: 22 -0.195365020464E+04 -0.64857E+03 -0.19149E+04 47568 0.249E+02 0.147E+02 DAV: 23 -0.155657718677E+04 0.39707E+03 -0.11610E+04 49800 0.192E+02 0.208E+02 DAV: 24 -0.108454308417E+04 0.47203E+03 -0.57384E+03 48760 0.148E+02 0.950E+01 DAV: 25 -0.107637088620E+04 0.81722E+01 -0.27420E+03 47576 0.735E+01 0.850E+01 DAV: 26 -0.110256557074E+04 -0.26195E+02 -0.14791E+03 47664 0.557E+01 0.698E+01 DAV: 27 -0.105233166056E+04 0.50234E+02 -0.62181E+02 47072 0.398E+01 0.493E+01 DAV: 28 -0.103205818829E+04 0.20273E+02 -0.35465E+02 47352 0.294E+01 0.331E+01 DAV: 29 -0.101755910954E+04 0.14499E+02 -0.77769E+01 45912 0.157E+01 0.226E+01 DAV: 30 -0.101639990891E+04 0.11592E+01 -0.38426E+01 46800 0.104E+01 0.208E+01 DAV: 31 -0.101636781447E+04 0.32094E-01 -0.34946E+01 45880 0.986E+00 0.181E+01 DAV: 32 -0.101169447875E+04 0.46733E+01 -0.28157E+01 43848 0.109E+01 0.123E+01 DAV: 33 -0.101206264427E+04 -0.36817E+00 -0.29997E+01 46288 0.979E+00 0.132E+01 DAV: 34 -0.101072528427E+04 0.13374E+01 -0.16142E+01 46576 0.706E+00 0.895E+00 DAV: 35 -0.101007155598E+04 0.65373E+00 -0.45254E+00 44056 0.361E+00 0.650E+00 DAV: 36 -0.101028419990E+04 -0.21264E+00 -0.33429E+00 45504 0.315E+00 0.709E+00 DAV: 37 -0.101021599356E+04 0.68206E-01 -0.30463E+00 45768 0.312E+00 0.625E+00 DAV: 38 -0.100983177582E+04 0.38422E+00 -0.22821E+00 45000 0.263E+00 0.420E+00 DAV: 39 -0.100977193386E+04 0.59842E-01 -0.23291E+00 44688 0.272E+00 0.392E+00 DAV: 40 -0.100968331478E+04 0.88619E-01 -0.13718E+00 44096 0.219E+00 0.281E+00 DAV: 41 -0.100964040139E+04 0.42913E-01 -0.64290E-01 44944 0.142E+00 0.233E+00 DAV: 42 -0.100961832966E+04 0.22072E-01 -0.47209E-01 46032 0.122E+00 0.200E+00 DAV: 43 -0.100960778522E+04 0.10544E-01 -0.39288E-01 45592 0.102E+00 0.166E+00 DAV: 44 -0.100959542745E+04 0.12358E-01 -0.18363E-01 45896 0.752E-01 0.122E+00 DAV: 45 -0.100959448992E+04 0.93753E-03 -0.13231E-01 44832 0.653E-01 0.117E+00 DAV: 46 -0.100958090690E+04 0.13583E-01 -0.82648E-02 44448 0.492E-01 0.790E-01 DAV: 47 -0.100957327803E+04 0.76289E-02 -0.45035E-02 44784 0.406E-01 0.539E-01 DAV: 48 -0.100956993580E+04 0.33422E-02 -0.33875E-02 44056 0.378E-01 0.385E-01 DAV: 49 -0.100956970233E+04 0.23347E-03 -0.15054E-02 45592 0.231E-01 0.354E-01 DAV: 50 -0.100956863049E+04 0.10718E-02 -0.42658E-03 46696 0.118E-01 0.250E-01 DAV: 51 -0.100956858398E+04 0.46517E-04 -0.31251E-03 45672 0.861E-02 0.228E-01 DAV: 52 -0.100956839862E+04 0.18535E-03 -0.26089E-03 45816 0.823E-02 0.187E-01 DAV: 53 -0.100956812517E+04 0.27346E-03 -0.22022E-03 45984 0.788E-02 0.140E-01 DAV: 54 -0.100956803153E+04 0.93631E-04 -0.25663E-03 45448 0.885E-02 0.981E-02 DAV: 55 -0.100956808865E+04 -0.57118E-04 -0.14408E-03 45336 0.649E-02 0.924E-02 DAV: 56 -0.100956802053E+04 0.68125E-04 -0.75992E-04 45848 0.516E-02 0.643E-02 DAV: 57 -0.100956801023E+04 0.10294E-04 -0.34244E-04 38832 0.288E-02 0.568E-02 DAV: 58 -0.100956800518E+04 0.50539E-05 -0.28250E-04 43320 0.215E-02 0.405E-02 DAV: 59 -0.100956801056E+04 -0.53831E-05 -0.20148E-04 36056 0.176E-02 0.326E-02 DAV: 60 -0.100956801867E+04 -0.81073E-05 -0.16077E-04 30856 0.156E-02 0.297E-02 DAV: 61 -0.100956801941E+04 -0.74000E-06 -0.14451E-04 28792 0.169E-02 0.212E-02 DAV: 62 -0.100956802394E+04 -0.45273E-05 -0.10607E-04 22784 0.119E-02 0.151E-02 DAV: 63 -0.100956803015E+04 -0.62089E-05 -0.85554E-05 17288 0.763E-03 1 F= -.10095668E+04 E0= -.10029464E+04 d E =-.100957E+04 mag= -0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.100918112451E+04 0.38690E+00 -0.32032E+02 29952 0.269E+01 0.813E+00 DAV: 2 -0.101670121399E+04 -0.75201E+01 -0.30391E+01 41000 0.992E+00 0.181E+01 DAV: 3 -0.101227565184E+04 0.44256E+01 -0.16077E+01 46112 0.965E+00 0.113E+01 DAV: 4 -0.101093769016E+04 0.13380E+01 -0.76631E+00 46608 0.579E+00 0.803E+00 DAV: 5 -0.101059797927E+04 0.33971E+00 -0.35393E+00 46064 0.356E+00 0.701E+00 DAV: 6 -0.101076210142E+04 -0.16412E+00 -0.35864E+00 46056 0.291E+00 0.628E+00 DAV: 7 -0.101118597472E+04 -0.42387E+00 -0.59546E+00 44272 0.419E+00 0.656E+00 DAV: 8 -0.101105276181E+04 0.13321E+00 -0.57994E+00 44896 0.436E+00 0.603E+00 DAV: 9 -0.101056557258E+04 0.48719E+00 -0.31402E+00 44720 0.305E+00 0.284E+00 DAV: 10 -0.101055670567E+04 0.88669E-02 -0.14525E+00 45456 0.228E+00 0.294E+00 DAV: 11 -0.101045061283E+04 0.10609E+00 -0.82033E-01 45568 0.171E+00 0.158E+00 DAV: 12 -0.101044680511E+04 0.38077E-02 -0.31756E-01 45600 0.101E+00 0.109E+00 DAV: 13 -0.101044908394E+04 -0.22788E-02 -0.15903E-01 46616 0.721E-01 0.111E+00 DAV: 14 -0.101043261843E+04 0.16466E-01 -0.99259E-02 45736 0.582E-01 0.464E-01 DAV: 15 -0.101043236115E+04 0.25728E-03 -0.25063E-02 44592 0.294E-01 0.399E-01 DAV: 16 -0.101043279963E+04 -0.43848E-03 -0.23682E-02 44496 0.321E-01 0.417E-01 DAV: 17 -0.101043152026E+04 0.12794E-02 -0.21528E-02 44512 0.295E-01 0.331E-01 DAV: 18 -0.101043079162E+04 0.72865E-03 -0.12000E-02 43768 0.192E-01 0.265E-01 DAV: 19 -0.101043034799E+04 0.44362E-03 -0.58787E-03 45856 0.158E-01 0.224E-01 DAV: 20 -0.101042996489E+04 0.38311E-03 -0.27462E-03 45936 0.100E-01 0.159E-01 DAV: 21 -0.101042984194E+04 0.12295E-03 -0.15695E-03 46152 0.704E-02 0.119E-01 DAV: 22 -0.101042974043E+04 0.10151E-03 -0.10955E-03 45960 0.661E-02 0.801E-02 DAV: 23 -0.101042970718E+04 0.33255E-04 -0.10574E-03 46384 0.559E-02 0.465E-02 DAV: 24 -0.101042973982E+04 -0.32640E-04 -0.46942E-04 45808 0.369E-02 0.523E-02 DAV: 25 -0.101042973159E+04 0.82313E-05 -0.27151E-04 36248 0.284E-02 0.442E-02 DAV: 26 -0.101042971803E+04 0.13556E-04 -0.14456E-04 29512 0.187E-02 0.331E-02 DAV: 27 -0.101042971747E+04 0.56429E-06 -0.12805E-04 37912 0.155E-02 0.241E-02 DAV: 28 -0.101042971710E+04 0.36890E-06 -0.72353E-05 24768 0.132E-02 2 F= -.10104296E+04 E0= -.10039338E+04 d E =-.862798E+00 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.101042917308E+04 0.54438E-03 -0.12030E+00 30000 0.175E+00 0.558E-01 DAV: 2 -0.101053564596E+04 -0.10647E+00 -0.26193E-01 42664 0.994E-01 0.230E+00 DAV: 3 -0.101043947857E+04 0.96167E-01 -0.22881E-01 45768 0.104E+00 0.807E-01 DAV: 4 -0.101043218704E+04 0.72915E-02 -0.42014E-02 45488 0.413E-01 0.537E-01 DAV: 5 -0.101043183313E+04 0.35391E-03 -0.10005E-02 43776 0.192E-01 0.465E-01 DAV: 6 -0.101043301868E+04 -0.11855E-02 -0.95971E-03 44904 0.171E-01 0.444E-01 DAV: 7 -0.101043902419E+04 -0.60055E-02 -0.42375E-02 45664 0.393E-01 0.631E-01 DAV: 8 -0.101043354516E+04 0.54790E-02 -0.34330E-02 44472 0.337E-01 0.310E-01 DAV: 9 -0.101043273674E+04 0.80842E-03 -0.12092E-02 45088 0.216E-01 0.232E-01 DAV: 10 -0.101043194533E+04 0.79140E-03 -0.49605E-03 45232 0.135E-01 0.123E-01 DAV: 11 -0.101043190106E+04 0.44273E-04 -0.19572E-03 45904 0.831E-02 0.133E-01 DAV: 12 -0.101043183529E+04 0.65776E-04 -0.20472E-03 46088 0.879E-02 0.997E-02 DAV: 13 -0.101043173574E+04 0.99543E-04 -0.14208E-03 45928 0.749E-02 0.508E-02 DAV: 14 -0.101043171446E+04 0.21284E-04 -0.26723E-04 43912 0.375E-02 0.409E-02 DAV: 15 -0.101043172286E+04 -0.84018E-05 -0.34835E-04 45080 0.307E-02 0.346E-02 DAV: 16 -0.101043173426E+04 -0.11399E-04 -0.19636E-04 37072 0.273E-02 0.423E-02 DAV: 17 -0.101043171664E+04 0.17626E-04 -0.13115E-04 29496 0.218E-02 0.302E-02 DAV: 18 -0.101043171492E+04 0.17102E-05 -0.89298E-05 33584 0.170E-02 3 F= -.10104316E+04 E0= -.10039293E+04 d E =-.864743E+00 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.101043170250E+04 0.14138E-04 -0.17193E-02 30672 0.211E-01 0.674E-02 DAV: 2 -0.101043326786E+04 -0.15654E-02 -0.35778E-03 42912 0.120E-01 0.279E-01 DAV: 3 -0.101043181547E+04 0.14524E-02 -0.30559E-03 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xiaoguo1 发表于 2022-1-10 17:32 要不把你有的输出文件贴出来看看 |
xiaoguo1 发表于 2022-1-10 17:32 我的结果已经走了95个循环，走了大概20个小时，但是还没有CONTCAR文件，里面没有东西 |
Daisy_zju 发表于 2022-1-10 15:35 我查看了数据，它一开始下降很快，然后慢慢变缓，这是不是说我的运算是没有问题的呢？只是需要等待它运算下去呢？麻烦您了 |
| 说明单步优化还没结束，建议看看OSZICAR文件离子步和电子步的收敛情况再考虑需不需要对INCAR的参数进行调整。 |
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