| 查看: 6635 | 回复: 2 | ||
JennySun2015金虫 (小有名气)
|
[求助]
用vasp跑分子动力学出错
|
|
INCAR如下： PREC = Normal ENCUT = 400.000 IBRION = 0 NSW = 200 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.05 VOSKOWN = 1 SMASS = -3 POTIM = 4.0 NBLOCK = 1 KBLOCK = 20 TEBEG = 340.0 TEEND = 340.0 NELM = 60 ALGO = fast (blocked Davidson) ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.5 LREAL = Auto APACO= 10 NPACO= 200 出错信息如下： Information: wavefunction orthogonal band 300 0.6986 Information: wavefunction orthogonal band 301 0.7368 Information: wavefunction orthogonal band 302 0.6667 Information: wavefunction orthogonal band 303 0.5750 Information: wavefunction orthogonal band 304 0.6186 Information: wavefunction orthogonal band 305 0.6542 Information: wavefunction orthogonal band 306 0.6119 Information: wavefunction orthogonal band 307 0.5335 Information: wavefunction orthogonal band 308 0.6232 bond charge predicted prediction of wavefunctions N E dE d eps ncg rms rms(c) DAV: 1 -0.182130911916E+06 -0.18197E+06 -0.17775E+06 8700 0.924E+02 0.140E+02 RMM: 2 -0.702954080978E+02 0.18206E+06 -0.72528E+03 7559 0.144E+02 0.967E+01 RMM: 3 -0.256784364990E+03 -0.18649E+03 -0.23109E+03 7334 0.778E+01 0.532E+01 { 0, 0}: On entry to PZSTEIN parameter number 4 had an illegal value { 0, 1}: On entry to PZSTEIN parameter number 4 had an illegal value { 1, 1}: On entry to PZSTEIN parameter number 4 had an illegal value { 1, 1}: On entry to PZUNMTR parameter number 5 had an illegal value LWWORK 32308 55476 1848 308 ERROR in subspace rotation PSSYEVX: not enough eigenvalues found 693 308 { 0, 1}: On entry to PZUNMTR parameter number 5 had an illegal value LWWORK 32308 55476 1848 308 ERROR in subspace rotation PSSYEVX: not enough eigenvalues found 693 308 { 1, 0}: On entry to PZSTEIN parameter number 4 had an illegal value { 1, 0}: On entry to PZUNMTR parameter number 5 had an illegal value LWWORK 32308 55476 1848 308 ERROR in subspace rotation PSSYEVX: not enough eigenvalues found 693 308 { 0, 0}: On entry to PZUNMTR parameter number 5 had an illegal value LWWORK 32308 55476 1848 308 ERROR in subspace rotation PSSYEVX: not enough eigenvalues found 693 308 |
回复此楼» 猜你喜欢
有多少人是今天查系统知道结果的？
已经有14人回复
-
只有每年这种时候来逛逛小木虫
已经有28人回复
-
哪位高人中了，把查询到的截图贴出来让我看看，让我长长见识
已经有5人回复
-
为什么国自然不能直接公布
已经有4人回复
-
系统查不到
已经有9人回复
-
科研孤儿太难了
已经有22人回复
-
怎么查啊
已经有4人回复
-
国合里面能看到了
已经有7人回复
-
国际合作可查了，中了面上
已经有18人回复
-
能否退出参与的面上项目解除限项
已经有25人回复
» 本主题相关商家推荐: (我也要在这里推广)
zym765319199
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1514.3
- 散金: 4
- 帖子: 157
- 在线: 31.8小时
- 虫号: 2544632
- 注册: 2013-07-13
- 专业: 半导体光电子器件
2楼2017-07-13 09:21:55
阿克飞顿
金虫 (正式写手)
- 应助: 8 (幼儿园)
- 金币: 1426.6
- 散金: 37
- 红花: 2
- 帖子: 572
- 在线: 169.6小时
- 虫号: 2469736
- 注册: 2013-05-18
- 性别: GG
- 专业: 光学和光电子材料
3楼2019-12-12 11:29:28
20