| 查看: 708 | 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
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有3人回复
-
关于Filecode分析方法
已经有13人回复
-
时间戳又变了8-15
已经有9人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有8人回复
-
欢迎发来filecode的Mz6后的代码验证其规律
已经有52人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有5人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有9人回复
-
哪位老哥知道今年的国自然具体哪一天放榜？
已经有6人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有6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
