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标题: 晶胞优化收敛，扩胞后优化报错 [打印本页]

作者
Author: hpfamily 时间: 2019-7-7 22:17
标题: 晶胞优化收敛，扩胞后优化报错
晶胞优化正常收敛，但是扩胞2X2X1后优化5步后报错，报错信息如下：
尝试不同的参数设置始终报错，百思不得其解
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.800539530442E+04 0.80054E+04 -0.44963E+05 32928 0.143E+03
DAV: 2    0.193223769296E+00 -0.80052E+04 -0.76158E+04 37752 0.371E+02
DAV: 3 -0.836837409602E+03 -0.83703E+03 -0.82964E+03 36120 0.129E+02
DAV: 4 -0.855243626618E+03 -0.18406E+02 -0.18315E+02 38304 0.212E+01
DAV: 5 -0.855629590987E+03 -0.38596E+00 -0.38516E+00 38088 0.303E+00 0.249E+02
{ 0, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 4, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 5, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 3, 2}:  On entry to
{ 4, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 3, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 3, 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
{ 2, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 3, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 5, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
PZSTEIN parameter number 4 had an illegal value
{ 5, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 4, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 5, 3}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 2, 2}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 4, 1}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 0}:  On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 0}:  On entry to
PZUNMTR parameter number 5 had an illegal value
GSD%LWWORK       4672    57600       3456       576
ERROR in subspace rotation PSSYEVX: not enough eigenvalues found       7176
      576

晶胞优化INCAR：
ENCUT  = 520
PREC = Accurate
ISTART = 0
ICHARG = 2
EDIFF  = 1E-6
EDIFFG = -1E-02
NSW = 200
IBRION = 2
ISIF = 3
ISMEAR = -5
ISPIN  = 2
ISYM = 2
ALGO = Fast
LREAL  = .False.
LWAVE  = .False
LCHARG = .False

超胞优化INCAR:
ENCUT  = 520
PREC = High
ISTART = 0
ICHARG = 2
EDIFF  = 1E-4
EDIFFG = -0.05
NSW = 100
IBRION = 1
POTIM  = 0.02
ISIF = 2
ISMEAR = 0
SIGMA  = 0.2
ISPIN  = 2
ISYM = 2
ALGO = Fast
LREAL  = Auto
LWAVE  = .TRUE
LCHARG = .TRUE

作者
Author: hakuna 时间: 2019-7-7 23:59
本帖最后由 hakuna 于 2019-7-8 00:00 编辑

如果不改变ISMEAR呢？可以参考这里，看是否有帮助：https://www.researchgate.net/pos ... n_illegal_value/amp

作者
Author: hpfamily 时间: 2019-7-8 09:17

hakuna 发表于 2019-7-7 23:59
如果不改变ISMEAR呢？可以参考这里，看是否有帮助：https://www.researchgate.net/post/VASP_Error_PZSTEIN ...

看过这个帖子，试过ISMEAR=-5和0，刚开始是-5，报错，改成0还是报错

作者
Author: hpfamily 时间: 2019-7-11 18:03
每次都是运行到第6步报错：
--------------------------------------- Iteration    1( 6)  ---------------------------------------

POTLOK:  cpu time 0.3339: real time 0.3508
SETDIJ:  cpu time 0.0400: real time 0.0401
后面就停止运行了

作者
Author: hpfamily 时间: 2019-7-13 20:32
搜到一个答案，验证一下看看。

分享给大家：

ERROR in subspace rotation PSSYEVX: not enough eigenvalues found
Combines with PZSTEIN//PZNUMTR parameter number N had an illegal value and gam=****** trial= 1.911 step= NaN mean= 0.464. Custodian switches algo to normal, I'll try lowering timestep then switching to damped.

Overparallellization may also be a cause, try reducing nodes if you are parallellizing small cells.

作者
Author: hpfamily 时间: 2019-7-13 20:33
这个网址不错，也分享给大家
http://www.error.wiki/VASP

作者
Author: hpfamily 时间: 2019-7-20 21:42
经反复试验验证，报错与电荷密度混合参数AMIX BMIX有关，设置后收敛

作者
Author: chenhong 时间: 2019-10-26 13:45
你好，我现在也遇到了这个问题，请问一下你是怎么解决的呢？你说与AMIX.BMIX的设置有关，这怎莫设置呢?谢谢

作者
Author: hpfamily 时间: 2019-10-27 15:23

chenhong 发表于 2019-10-26 13:45
你好，我现在也遇到了这个问题，请问一下你是怎么解决的呢？你说与AMIX.BMIX的设置有关，这怎莫设置呢?谢谢 ...

按照网上常规设置即可，自己可能要做测试

作者
Author: YaqianLi 时间: 2023-11-6 15:52
AMIX = 0.03
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001

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