| 查看: 1385 | 回复: 5 | ||
| 【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)
|
[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 有更多问题欢迎评论区补充 |
回复此楼» 猜你喜欢
281求调剂（0805）
已经有8人回复
-
环境领域全国重点实验室招收博士1-2名
已经有3人回复
-
材料专硕306英一数二
已经有10人回复
-
301求调剂
已经有6人回复
-
一志愿天津大学化学工艺专业（081702）315分求调剂
已经有7人回复
-
302求调剂
已经有6人回复
-
26博士申请
已经有3人回复
-
268求调剂
已经有3人回复
-
311求调剂
已经有10人回复
-
被我言中：新模板不强调格式了，假专家开始管格式了
已经有4人回复
» 本主题相关商家推荐: (我也要在这里推广)
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 |
2楼2021-11-16 21:03:55
3楼2021-11-16 21:28:21
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
4楼2021-11-16 21:42:46
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
5楼2021-11-17 14:11:08
notany
木虫 (正式写手)
- 应助: 14 (小学生)
- 金币: 1365.7
- 散金: 658
- 红花: 10
- 帖子: 600
- 在线: 1703.7小时
- 虫号: 1612912
- 注册: 2012-02-12
- 性别: GG
- 专业: 理论和计算化学
6楼2021-11-19 13:29:48
