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【悬赏金币】回答本帖问题，作者liuyue0909将赠送您 20 个金币

liuyue0909

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 22.5
帖子: 22
在线: 4.5小时
虫号: 9407067
注册: 2018-07-10
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] vasp输出的两个free energy不相等

试着优化了一个转角石墨烯的结构，发现优化结构这一步输出的两个free energy不相等，有人知道这是为什么吗？（我翻了以前其他结构的计算，这两个都是相等的，第一次见到这种，非常困惑，万分感谢！

vasp的版本是5.4.4
！！！！！！！！！！能量1：！！！！！！！！！！！
Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z       PSCENC =       75.21297462
  Ewald energy TEWEN  =    30573.70221930
  -Hartree energ DENC = -34181.32896133
  -exchange    EXHF =       0.00000000
  -V(xc)+E(xc) XCENC  =    386.68590277
  PAW double counting =    11758.32045583 -11777.46636147
  entropy T*S EENTRO =       -0.00000000
  eigenvalues EBANDS =    -1213.40557942
  atomic energy  EATOM  =    4120.20805723
  Solvation  Ediel_sol  =       0.00000000
  ---------------------------------------------------
  free energy TOTEN  =    -258.07129246 eV

  energy without entropy =    -258.07129246  energy(sigma->0) =    -258.07129246

！！！！！！！！！！能量2！！！！！！！！！！！！
  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy TOTEN  =    -260.50931664 eV

  energy  without entropy=    -260.50931664  energy(sigma->0) =    -260.50931664

！！！！！！！！这是我的结构！！！！！！！！！
C
1.00000000000000
   6.5072574615000001 0.0000000000000000 0.0000000000000000
-3.2536287308000000 5.6354502706999998 0.0000000000000000
   0.0000000000000000 0.0000000000000000 23.3500003814999992
C
28
Direct
  0.1428012710995787  0.7142176151513482  0.4286935513755878
  0.0952624308406413  0.4762318254293092  0.4286958998191750
  0.3809694465886651  0.9047375911593534  0.4286958998191750
  0.0000000000000000  0.0000000000000000  0.4285151448720370
  0.2857823548486564  0.4285836419482365  0.4286935513755878
  0.5714163880517660  0.8571987139004165  0.4286935513755878
  0.2381005922097472  0.1904267518722733  0.4285934340279383
  0.5237681455706920  0.6190305534113349  0.4286958998191750
  0.4285537783561395  0.1428420050649279  0.4286732231505042
  0.7142882717087815  0.5714462216438605  0.4286732231505042
  0.6666666870000029  0.3333333429999996  0.4287497734519548
  0.9523261596625332  0.7618994227902576  0.4285934340279383
  0.8571580689350711  0.2857117572912173  0.4286732231505042
  0.8095732031277265  0.0476738583374683  0.4285934340279383
  0.0476738363374665  0.8095732631277244  0.5714065659720617
  0.2857117572912173  0.8571580099350697  0.5713267768494958
  0.1428420050649279  0.4285537483561441  0.5713267768494958
  0.3333333129999971  0.6666666269999979  0.5712502265480452
  0.0000000000000000  0.0000000000000000  0.5714848551279630
  0.1904267518722733  0.2381006072097449  0.5714065659720617
  0.5714462816438584  0.7142882717087815  0.5713267768494958
  0.7618994227902576  0.9523262196625311  0.5714065659720617
  0.4285836419482365  0.2857823258486576  0.5713064486244122
  0.6190306134113328  0.5237682045706933  0.5713041001808250
  0.4762318254293092  0.0952624158406437  0.5713041001808250
  0.8571987139004165  0.5714163280517681  0.5713064486244122
  0.7142176741513424  0.1428013010995812  0.5713064486244122
  0.9047375911593534  0.3809694465886651  0.5713041001808250

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1楼 2021-11-16 20:52:20

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liuyue0909

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 22.5
帖子: 22
在线: 4.5小时
虫号: 9407067
注册: 2018-07-10
性别: GG
专业: 凝聚态物性 II ：电子结构

grep TOTEN OUTCAR
  free energy TOTEN  =    1077.92269538 eV
  free energy TOTEN  =    -94.30933697 eV
  free energy TOTEN  =    -269.71048769 eV
  free energy TOTEN  =    -275.47013435 eV
  free energy TOTEN  =    -275.65821070 eV
  free energy TOTEN  =    -262.69714683 eV
  free energy TOTEN  =    -258.16172965 eV
  free energy TOTEN  =    -258.08190611 eV
  free energy TOTEN  =    -258.06943390 eV
  free energy TOTEN  =    -258.06012513 eV
  free energy TOTEN  =    -258.06054842 eV
  free energy TOTEN  =    -258.06297001 eV
  free energy TOTEN  =    -258.06763574 eV
  free energy TOTEN  =    -258.06921801 eV
  free energy TOTEN  =    -258.07099373 eV
  free energy TOTEN  =    -258.07114431 eV
  free energy TOTEN  =    -258.07126174 eV
  free energy TOTEN  =    -258.07127718 eV
  free energy TOTEN  =    -258.07128564 eV
  free energy TOTEN  =    -258.07128836 eV
  free energy TOTEN  =    -258.07129167 eV
  free energy TOTEN  =    -258.07129246 eV
  free  energy TOTEN  =    -260.50931664 eV