| 查看: 635 | 回复: 3 | ||
[求助]
vasp屏幕输出的部分看不懂
|
请问各位大师，vasp输出屏幕的部分看不懂 不知道看哪里就可以判断他收敛与否 我知道这几个图的前几行代表电子迭代步，那最后两行分别代表什么呀 9QA79Y7$Z[)2WN$QAH]TO{G.jpg  HUM7SOM0CZJMHZ6LHH_@`M4.jpg  LN%6WJE2KBI}B)0`CIX}AFL.jpg |
回复此楼» 猜你喜欢
专硕310求调剂
已经有5人回复
-
081700化学工程与技术 一志愿中海洋 323 求调剂学校
已经有14人回复
-
085600，321分求调剂
已经有5人回复
-
一志愿东北大学085901土木专硕345求调剂
已经有3人回复
-
一志愿哈尔滨工业大学085600英一数二337分求调剂
已经有9人回复
-
工科11408，314求调剂，有项目经验，了解transformer，能训练模型。
已经有3人回复
-
348分环境工程·调剂
已经有11人回复
-
359求调剂
已经有3人回复
-
0703求调剂
已经有6人回复
-
一志愿0817化学工程与技术，求调剂
已经有26人回复
2楼2012-11-20 18:23:41
lchchl
铜虫 (小有名气)
- 应助: 7 (幼儿园)
- 金币: 2462.4
- 散金: 128
- 红花: 1
- 帖子: 229
- 在线: 160.4小时
- 虫号: 1677234
- 注册: 2012-03-09
- 专业: 凝聚态物性 II ：电子结构
【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
707462558: 金币+5 2012-11-20 22:00:15
感谢参与，应助指数 +1
707462558: 金币+5 2012-11-20 22:00:15
|
这是手册上写的 N is the number of electronic steps, E the current free energy, dE the change in the free energy from the last to the current step and d eps the change in the bandstructure energy. ncg the number of evaluations of the Hamiltonian acting onto a wavefunction, rms the norm of the residuum (R = H − ε S |φ >  of the trial wavefunctions (i.e. their approximate error) andrms(c) the difference between input and output charge density. The next line gives information about the total energy after obtaining convergence. The first values is the total free energy F (at this point the energy of the reference atom has been subtracted), E0 is the energy for sigma → 0 (see section 7.4), and d E is the change in the total energy between the current and the last step; for a static run dE is the entropy multiplied by sigma. For a molecular dynamics (IBRION=0 see section 6.21) this line will is a little bit different: |
3楼2012-11-20 19:28:27
惭愧呀 4楼2012-11-20 21:59:45
