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maoxinxina

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专业: 化学动力学

[求助] 自洽时加入ISPIN就会出错

自洽的文件如下：LREAL = .False.  #projection done in real space,fully automatic optimization of projection operators
ISMEAR =  0                   Gaussian smearing
#ISPIN = 2                         #spin polarized calculations are performed

NGX=32
NGY=32
NGZ=32
ALGO=Fast
EDIFF = 0.1E-04
LCHARG = .TRUE.
LWAVE = .FALSE.
LREAL=.FALSE.
POTIM=0.1
LSCALAPACK = .FALSE.
LPLANE = .FALSE.
PREC = Meadium
LREAL = Auto

POSCAR如下：
1.00000000000000
   6.3751725074157273 0.0000000000000000 0.0000000000000000
   0.0000000000000000 6.3751725074157273 0.0000000000000000
   0.0000000000000000 0.0000000000000000 6.3751725074157273
Cs Pb I
   1    1    3
Direct
  0.5000000000000000  0.5000000000000000  0.5000000000000000
  0.0000000000000000  0.0000000000000000  0.0000000000000000
  0.5000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000  0.5000000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
K点如下：
Automatic
0
M
3 3 3
0 0 0
用的泛函是PBE,一加入ISPIN时就会出错WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 24

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