| 查看: 5007 | 回复: 8 | ||
| 【悬赏金币】回答本帖问题，作者大力2010将赠送您 10 个金币 | ||
[求助]
VASP结构优化以 writing wavefunctions 结束。 是不是表示不收敛？已有2人参与
|
||
|
请教大神，我用vasp对掺杂了 v 和 ta 的异质结进行结构优化，incar文件时这样的： global parameters istart = 1 (read existing wavefunction; if there) ispin = 1 (non-spin polarised dft) # icharg = 11 (non-self-consistent: gga/lda band structures) lreal = .false. (projection operators: automatic) # encut = 400 (cut-off energy for plane wave basis set, in ev) prec = normal (precision level) lwave = .true. (write wavecar or not) lcharg = .true. (write chgcar or not) addgrid= .true. (increase grid; helps gga convergence) # lvtot = .true. (write total electrostatic potential into locpot or not) # lvhar = .true. (write ionic + hartree electrostatic potential into locpot or not) # nelect = (no. of electrons: charged cells; be careful) # lplane = .true. (real space distribution; supercells) # npar = 4 (max is no. nodes; don't set for hybrids) # nwrite = 2 (medium-level output) # kpar = 2 (divides k-grid into separate groups) # ngx = 500 (fft grid mesh density for nice charge/potential plots) # ngy = 500 (fft grid mesh density for nice charge/potential plots) # ngz = 500 (fft grid mesh density for nice charge/potential plots) ivdw = 11 electronic relaxation ismear = 0 (gaussian smearing; metals:1) sigma = 0.05 (smearing value in ev; metals:0.2) nelm = 90 (max electronic scf steps) nelmin = 6 (min electronic scf steps) ediff = 1e-05 (scf energy convergence; in ev) # gga = ps (pbesol exchange-correlation) ionic relaxation nsw = 100 (max ionic steps) ibrion = 2 (algorithm: 0-md; 1-quasi-new; 2-cg) isif = 2 (stress/relaxation: 2-ions, 3-shape/ions/v, 4-shape/ions) ediffg = -2e-02 (ionic convergence; ev/aa) # isym = 2 (symmetry: 0=none; 2=gga; 3=hybrids) 优化结束时，没出现“reached required accurancy”，以 writing wavefunctions 结束： 100 f= -.82977297e+03 e0= -.82954072e+03 d e =-.426037e-01 curvature: -2.30 expect de=-0.187e+00 de for cont linesearch -0.376e-06 trial: gam= 1.72200 g(f)= 0.812e-01 g(s)= 0.000e+00 ort = 0.154e-03 (trialstep = 0.125e+00) search vector abs. value= 0.514e+00 writing wavefunctions |
回复此楼» 猜你喜欢
导师想让我从独立一作变成了共一第一
已经有9人回复
-
博士读完未来一定会好吗
已经有23人回复
-
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗
已经有11人回复
-
读博
已经有4人回复
-
JMPT 期刊投稿流程
已经有4人回复
-
心脉受损
已经有5人回复
-
Springer期刊投稿求助
已经有4人回复
-
小论文投稿
已经有3人回复
-
申请2026年博士
已经有6人回复
物理类
新虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 12895.1
- 红花: 3
- 沙发: 1
- 帖子: 2524
- 在线: 38.6小时
- 虫号: 9609843
- 注册: 2018-07-24
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
2楼2021-10-27 13:03:06
3楼2021-10-27 17:19:49
4楼2021-10-28 00:16:34
物理类
新虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 12895.1
- 红花: 3
- 沙发: 1
- 帖子: 2524
- 在线: 38.6小时
- 虫号: 9609843
- 注册: 2018-07-24
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
5楼2021-10-28 00:52:23
6楼2021-11-09 08:39:24
7楼2021-12-07 11:17:25
微笑述说忧伤
金虫 (小有名气)
- 应助: 4 (幼儿园)
- 金币: 1199.8
- 散金: 17
- 红花: 4
- 帖子: 146
- 在线: 47小时
- 虫号: 3976496
- 注册: 2015-07-17
- 专业: 原子和分子物理
8楼2021-12-07 20:54:35
9楼2021-12-08 16:53:29