计算化学公社

标题: 求助：在VASP中进行结构优化的时候，CONTCAR文件一直都是0 [打印本页]

作者
Author: xiaoguo1 时间: 2022-1-9 10:30
标题: 求助：在VASP中进行结构优化的时候，CONTCAR文件一直都是0
本帖最后由 xiaoguo1 于 2022-1-10 08:08 编辑

我在使用VASP的时候，明明是一类型结构优化，但是有点优化就可以收敛，而有的优化，CONTCAR文件一直都是0.但是我并没改变一些参数，实在是想不到原因，感谢各位老师不吝赐教。以下是我的输入文件 INCAR
(, 下载次数 Times of downloads: 32)
KPOINTS

(, 下载次数 Times of downloads: 29)

作者
Author: Daisy_zju 时间: 2022-1-10 15:35
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。

作者
Author: xiaoguo1 时间: 2022-1-10 17:32

Daisy_zju 发表于 2022-1-10 15:35
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 ...

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

作者
Author: xiaoguo1 时间: 2022-1-10 19:03

xiaoguo1 发表于 2022-1-10 17:32
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 ...

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

作者
Author: Daisy_zju 时间: 2022-1-11 16:08

xiaoguo1 发表于 2022-1-10 17:32
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 ...

要不把你有的输出文件贴出来看看

作者
Author: xiaoguo1 时间: 2022-1-11 17:38

Daisy_zju 发表于 2022-1-11 16:08
要不把你有的输出文件贴出来看看

   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 45864 0.124E-01 0.880E-02
DAV: 4 -0.101043174613E+04 0.69341E-04 -0.53238E-04 42336 0.474E-02 0.636E-02
DAV: 5 -0.101043174191E+04 0.42198E-05 -0.17603E-04 36928 0.263E-02 0.555E-02
DAV: 6 -0.101043176878E+04 -0.26868E-04 -0.19871E-04 35296 0.258E-02 0.551E-02
DAV: 7 -0.101043182920E+04 -0.60417E-04 -0.61226E-04 41424 0.457E-02 0.708E-02
DAV: 8 -0.101043176699E+04 0.62207E-04 -0.44888E-04 37096 0.385E-02 0.320E-02
DAV: 9 -0.101043176022E+04 0.67657E-05 -0.15492E-04 30736 0.247E-02 0.267E-02
DAV:  10 -0.101043175239E+04 0.78341E-05 -0.68163E-05 29240 0.165E-02
4 F= -.10104316E+04 E0= -.10039298E+04  d E =-.864785E+00  mag=    0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.101046869419E+04 -0.36934E-01 -0.33165E+00 29952 0.284E+00 0.911E-01
DAV: 2 -0.101052892835E+04 -0.60234E-01 -0.39293E-01 42896 0.111E+00 0.198E+00
DAV: 3 -0.101047488087E+04 0.54047E-01 -0.25947E-01 43728 0.940E-01 0.872E-01
DAV: 4 -0.101051459590E+04 -0.39715E-01 -0.11899E-01 45664 0.715E-01 0.157E+00
DAV: 5 -0.101047459199E+04 0.40004E-01 -0.91233E-02 45592 0.662E-01 0.733E-01
DAV: 6 -0.101047521413E+04 -0.62214E-03 -0.33900E-02 44520 0.322E-01 0.656E-01
DAV: 7 -0.101048770426E+04 -0.12490E-01 -0.97345E-02 45664 0.597E-01 0.928E-01
DAV: 8 -0.101047635897E+04 0.11345E-01 -0.79777E-02 46040 0.547E-01 0.461E-01
DAV: 9 -0.101047393471E+04 0.24243E-02 -0.24422E-02 46520 0.311E-01 0.323E-01
DAV:  10 -0.101047282173E+04 0.11130E-02 -0.58711E-03 44288 0.168E-01 0.247E-01
DAV:  11 -0.101047243798E+04 0.38375E-03 -0.32584E-03 45888 0.109E-01 0.180E-01
DAV:  12 -0.101047246939E+04 -0.31411E-04 -0.50663E-03 45592 0.133E-01 0.162E-01
DAV:  13 -0.101047207968E+04 0.38971E-03 -0.29172E-03 46208 0.113E-01 0.681E-02
DAV:  14 -0.101047208095E+04 -0.12705E-05 -0.80419E-04 45528 0.518E-02 0.593E-02
DAV:  15 -0.101047207786E+04 0.30945E-05 -0.41628E-04 44384 0.382E-02 0.571E-02
DAV:  16 -0.101047205475E+04 0.23105E-04 -0.27018E-04 36912 0.307E-02 0.459E-02
DAV:  17 -0.101047204884E+04 0.59121E-05 -0.25476E-04 43336 0.287E-02 0.381E-02
DAV:  18 -0.101047204842E+04 0.42089E-06 -0.24606E-04 45632 0.312E-02 0.322E-02
DAV:  19 -0.101047204129E+04 0.71266E-05 -0.87925E-05 32344 0.193E-02
5 F= -.10104718E+04 E0= -.10039772E+04  d E =-.401939E-01  mag= -0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.101048015632E+04 -0.81079E-02 -0.18331E+01 29952 0.668E+00 0.196E+00
DAV: 2 -0.101072234316E+04 -0.24219E+00 -0.17253E+00 42768 0.230E+00 0.413E+00
DAV: 3 -0.101053227514E+04 0.19007E+00 -0.10475E+00 43248 0.188E+00 0.205E+00
DAV: 4 -0.101059113560E+04 -0.58860E-01 -0.34894E-01 46848 0.120E+00 0.256E+00
DAV: 5 -0.101052109245E+04 0.70043E-01 -0.25708E-01 44832 0.109E+00 0.166E+00
DAV: 6 -0.101052545653E+04 -0.43641E-02 -0.16138E-01 44912 0.760E-01 0.153E+00
DAV: 7 -0.101060424177E+04 -0.78785E-01 -0.53941E-01 44976 0.138E+00 0.225E+00
DAV: 8 -0.101053030847E+04 0.73933E-01 -0.45719E-01 46232 0.130E+00 0.970E-01
DAV: 9 -0.101052009466E+04 0.10214E-01 -0.11360E-01 46688 0.681E-01 0.708E-01
DAV:  10 -0.101051507109E+04 0.50236E-02 -0.19511E-02 44680 0.310E-01 0.579E-01
DAV:  11 -0.101051408416E+04 0.98692E-03 -0.60615E-03 45960 0.134E-01 0.470E-01
DAV:  12 -0.101051420983E+04 -0.12567E-03 -0.20375E-02 45592 0.253E-01 0.462E-01
DAV:  13 -0.101051131022E+04 0.28996E-02 -0.19333E-02 45824 0.284E-01 0.256E-01
DAV:  14 -0.101051038196E+04 0.92826E-03 -0.77121E-03 45216 0.171E-01 0.182E-01
DAV:  15 -0.101051043014E+04 -0.48179E-04 -0.45807E-03 45544 0.126E-01 0.139E-01
DAV:  16 -0.101051035561E+04 0.74534E-04 -0.14299E-03 46360 0.762E-02 0.124E-01
DAV:  17 -0.101051026068E+04 0.94926E-04 -0.14137E-03 45816 0.674E-02 0.872E-02
DAV:  18 -0.101051026528E+04 -0.46028E-05 -0.93244E-04 46424 0.619E-02 0.790E-02
DAV:  19 -0.101051019989E+04 0.65389E-04 -0.69544E-04 45848 0.570E-02 0.497E-02
DAV:  20 -0.101051021688E+04 -0.16986E-04 -0.49228E-04 44992 0.371E-02 0.539E-02
DAV:  21 -0.101051019923E+04 0.17646E-04 -0.17495E-04 35720 0.267E-02 0.507E-02
DAV:  22 -0.101051018204E+04 0.17188E-04 -0.10089E-04 33312 0.193E-02 0.387E-02
DAV:  23 -0.101051017375E+04 0.82937E-05 -0.67589E-05 32024 0.155E-02
6 F= -.10105097E+04 E0= -.10040325E+04  d E =-.780972E-01  mag=    0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.101052189141E+04 -0.11709E-01 -0.99071E-01 29968 0.142E+00 0.294E-01
DAV: 2 -0.101052915358E+04 -0.72622E-02 -0.56366E-02 42520 0.385E-01 0.587E-01
DAV: 3 -0.101052929821E+04 -0.14464E-03 -0.29854E-02 45888 0.355E-01 0.577E-01
DAV: 4 -0.101052410606E+04 0.51922E-02 -0.16369E-02 45376 0.286E-01 0.275E-01
DAV: 5 -0.101052417585E+04 -0.69790E-04 -0.38735E-03 43152 0.110E-01 0.233E-01
DAV: 6 -0.101052467167E+04 -0.49582E-03 -0.40092E-03 42888 0.110E-01 0.226E-01
DAV: 7 -0.101052608743E+04 -0.14158E-02 -0.97723E-03 44688 0.186E-01 0.309E-01
DAV: 8 -0.101052512959E+04 0.95784E-03 -0.82328E-03 44808 0.165E-01 0.135E-01
DAV: 9 -0.101052492396E+04 0.20563E-03 -0.26920E-03 46424 0.108E-01 0.830E-02
DAV:  10 -0.101052482691E+04 0.97053E-04 -0.68279E-04 43560 0.570E-02 0.449E-02
DAV:  11 -0.101052483034E+04 -0.34296E-05 -0.16501E-04 43656 0.217E-02 0.350E-02
DAV:  12 -0.101052485727E+04 -0.26932E-04 -0.21823E-04 37752 0.280E-02 0.458E-02
DAV:  13 -0.101052482449E+04 0.32783E-04 -0.16461E-04 33568 0.273E-02 0.198E-02
DAV:  14 -0.101052482889E+04 -0.44023E-05 -0.71476E-05 28680 0.143E-02
7 F= -.10105243E+04 E0= -.10040494E+04  d E =-.145793E-01  mag= -0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.101052790478E+04 -0.30803E-02 -0.89831E+00 29952 0.422E+00 0.861E-01
DAV: 2 -0.101058097556E+04 -0.53071E-01 -0.44507E-01 41752 0.107E+00 0.158E+00
DAV: 3 -0.101058412327E+04 -0.31477E-02 -0.21564E-01 45888 0.928E-01 0.156E+00
DAV: 4 -0.101054894745E+04 0.35176E-01 -0.13022E-01 45072 0.795E-01 0.839E-01
DAV: 5 -0.101054744021E+04 0.15072E-02 -0.30449E-02 43992 0.322E-01 0.682E-01
DAV: 6 -0.101055226409E+04 -0.48239E-02 -0.37011E-02 43104 0.322E-01 0.709E-01
DAV: 7 -0.101056552018E+04 -0.13256E-01 -0.95330E-02 44968 0.563E-01 0.957E-01
DAV: 8 -0.101055487385E+04 0.10646E-01 -0.74608E-02 45232 0.482E-01 0.341E-01
DAV: 9 -0.101055397125E+04 0.90260E-03 -0.20812E-02 45344 0.305E-01 0.257E-01
DAV:  10 -0.101055324361E+04 0.72764E-03 -0.60091E-03 43656 0.167E-01 0.160E-01
DAV:  11 -0.101055323953E+04 0.40786E-05 -0.18140E-03 44784 0.749E-02 0.112E-01
DAV:  12 -0.101055359006E+04 -0.35053E-03 -0.25895E-03 45760 0.933E-02 0.161E-01
DAV:  13 -0.101055314300E+04 0.44706E-03 -0.20293E-03 46208 0.908E-02 0.576E-02
DAV:  14 -0.101055317686E+04 -0.33862E-04 -0.63095E-04 44544 0.403E-02 0.654E-02
DAV:  15 -0.101055317216E+04 0.47055E-05 -0.52516E-04 43104 0.432E-02 0.570E-02
DAV:  16 -0.101055313609E+04 0.36073E-04 -0.30479E-04 38848 0.341E-02 0.340E-02
DAV:  17 -0.101055313522E+04 0.86850E-06 -0.12095E-04 37344 0.204E-02 0.274E-02
DAV:  18 -0.101055313516E+04 0.61566E-07 -0.11881E-04 35768 0.218E-02 0.253E-02
DAV:  19 -0.101055312899E+04 0.61695E-05 -0.50566E-05 26520 0.146E-02
8 F= -.10105524E+04 E0= -.10040815E+04  d E =-.426872E-01  mag= -0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.101055056867E+04 0.25665E-02 -0.15426E+00 30224 0.170E+00 0.369E-01
DAV: 2 -0.101055645080E+04 -0.58821E-02 -0.64897E-02 40704 0.407E-01 0.524E-01
DAV: 3 -0.101055508018E+04 0.13706E-02 -0.24466E-02 44600 0.294E-01 0.429E-01
DAV: 4 -0.101055769119E+04 -0.26110E-02 -0.21337E-02 45520 0.320E-01 0.553E-01
DAV: 5 -0.101055365714E+04 0.40341E-02 -0.12605E-02 45048 0.241E-01 0.277E-01
DAV: 6 -0.101055461130E+04 -0.95416E-03 -0.83079E-03 43968 0.149E-01 0.286E-01
DAV: 7 -0.101055629495E+04 -0.16836E-02 -0.15397E-02 45856 0.219E-01 0.358E-01
DAV: 8 -0.101055484030E+04 0.14546E-02 -0.10928E-02 44680 0.179E-01 0.133E-01
DAV: 9 -0.101055473448E+04 0.10582E-03 -0.29222E-03 45272 0.112E-01 0.101E-01
DAV:  10 -0.101055462075E+04 0.11373E-03 -0.83422E-04 43384 0.604E-02 0.633E-02
DAV:  11 -0.101055461600E+04 0.47465E-05 -0.30625E-04 45840 0.328E-02 0.502E-02
DAV:  12 -0.101055466311E+04 -0.47107E-04 -0.50146E-04 46056 0.467E-02 0.573E-02
DAV:  13 -0.101055461253E+04 0.50575E-04 -0.32301E-04 39728 0.356E-02 0.271E-02
DAV:  14 -0.101055461527E+04 -0.27366E-05 -0.11734E-04 34600 0.179E-02 0.256E-02
DAV:  15 -0.101055461598E+04 -0.70858E-06 -0.80163E-05 29304 0.176E-02
9 F= -.10105538E+04 E0= -.10040842E+04  d E =-.440993E-01  mag= -0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.101058003631E+04 -0.25421E-01 -0.13361E+00 29952 0.184E+00 0.365E-01
DAV: 2 -0.101060147266E+04 -0.21436E-01 -0.80121E-02 39072 0.556E-01 0.103E+00
DAV: 3 -0.101058558383E+04 0.15889E-01 -0.51438E-02 46112 0.500E-01 0.492E-01
DAV: 4 -0.101058347266E+04 0.21112E-02 -0.10466E-02 45472 0.224E-01 0.359E-01
DAV: 5 -0.101058328573E+04 0.18693E-03 -0.33760E-03 45264 0.123E-01 0.333E-01
DAV: 6 -0.101058374008E+04 -0.45434E-03 -0.43170E-03 45056 0.129E-01 0.331E-01
DAV: 7 -0.101058665280E+04 -0.29127E-02 -0.19618E-02 44480 0.277E-01 0.458E-01
DAV: 8 -0.101058404292E+04 0.26099E-02 -0.18368E-02 45928 0.248E-01 0.182E-01
DAV: 9 -0.101058374303E+04 0.29989E-03 -0.46466E-03 44920 0.128E-01 0.152E-01
DAV:  10 -0.101058350884E+04 0.23419E-03 -0.11170E-03 45992 0.643E-02 0.112E-01
DAV:  11 -0.101058342582E+04 0.83022E-04 -0.33158E-04 45440 0.342E-02 0.937E-02
DAV:  12 -0.101058334414E+04 0.81683E-04 -0.79775E-04 45608 0.524E-02 0.815E-02
DAV:  13 -0.101058339318E+04 -0.49041E-04 -0.13579E-03 45456 0.701E-02 0.803E-02
DAV:  14 -0.101058330887E+04 0.84306E-04 -0.72771E-04 46488 0.600E-02 0.381E-02
DAV:  15 -0.101058330065E+04 0.82236E-05 -0.14578E-04 33240 0.224E-02 0.303E-02
DAV:  16 -0.101058329414E+04 0.65133E-05 -0.77378E-05 29416 0.183E-02
  10 F= -.10105824E+04 E0= -.10041117E+04  d E =-.286097E-01  mag=    0.0000
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.101061095567E+04 -0.27655E-01 -0.12045E+01 29952 0.548E+00 0.109E+00
DAV: 2 -0.101077188726E+04 -0.16093E+00 -0.66179E-01 38992 0.157E+00 0.285E+00
DAV: 3 -0.101066285252E+04 0.10903E+00 -0.39903E-01 45864 0.138E+00 0.151E+00
DAV: 4 -0.101064227839E+04 0.20574E-01 -0.87406E-02 45472 0.647E-01 0.108E+00
DAV: 5 -0.101064164481E+04 0.63358E-03 -0.27832E-02 45440 0.354E-01 0.103E+00
DAV: 6 -0.101064470962E+04 -0.30648E-02 -0.36971E-02 45288 0.374E-01 0.101E+00
DAV: 7 -0.101066904931E+04 -0.24340E-01 -0.16897E-01 43888 0.823E-01 0.134E+00
DAV: 8 -0.101064630227E+04 0.22747E-01 -0.16386E-01 45856 0.754E-01 0.562E-01
DAV: 9 -0.101064299256E+04 0.33097E-02 -0.39917E-02 45208 0.374E-01 0.407E-01
DAV:  10 -0.101064147189E+04 0.15207E-02 -0.93187E-03 45568 0.190E-01 0.342E-01
DAV:  11 -0.101064064161E+04 0.83028E-03 -0.43231E-03 45520 0.122E-01 0.270E-01
DAV:  12 -0.101064001807E+04 0.62354E-03 -0.90330E-03 45720 0.181E-01 0.247E-01
DAV:  13 -0.101064049506E+04 -0.47699E-03 -0.13112E-02 45264 0.209E-01 0.237E-01
DAV:  14 -0.101063969847E+04 0.79659E-03 -0.60954E-03 46256 0.173E-01 0.116E-01
DAV:  15 -0.101063961067E+04 0.87791E-04 -0.15149E-03 45856 0.718E-02 0.872E-02
DAV:  16 -0.101063956956E+04 0.41118E-04 -0.71974E-04 46552 0.528E-02 0.658E-02
DAV:  17 -0.101063953742E+04 0.32134E-04 -0.36268E-04 42976 0.347E-02 0.510E-02

作者
Author: xiaoguo1 时间: 2022-1-11 17:39

xiaoguo1 发表于 2022-1-11 17:38
N E dE d eps ncg rms rms(c)
DAV: ...

这是OSZICAR的内容，麻烦您了

作者
Author: Daisy_zju 时间: 2022-1-11 18:39

xiaoguo1 发表于 2022-1-11 17:39
这是OSZICAR的内容，麻烦您了

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。

作者
Author: xiaoguo1 时间: 2022-1-11 20:31

Daisy_zju 发表于 2022-1-11 18:39
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 ...

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

作者
Author: yqc 时间: 2024-4-6 11:32
你好，请问你后面是怎么解决的？我也遇到了CONTCAR一直是0

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