晶胞优化收敛，扩胞后优化报错

hpfamily

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

YaqianLi

AMIX = 0.03
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001

hpfamily

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

chenhong

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

hpfamily

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

hpfamily

这个网址不错，也分享给大家
http://www.error.wiki/VASP

hpfamily

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.

hpfamily

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

hpfamily

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

hakuna

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