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wgj501

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[求助] bader电荷计算standout结果出错原因及解决方法已有1人参与

在计算bader电荷的时候出现下列问题：
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
total       electrons  1.370979013593952E-003
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
soft       electrons  0.000000000000000E+000
soft       electrons  0.000000000000000E+000
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
soft       electrons  0.000000000000000E+000
augmentation electrons                   NaN
soft       electrons  0.000000000000000E+000
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
total       electrons                   NaN
计算用INCAR：

ISTART = 0
ICHARG = 2
INIWAV = 1
LWAVE = .F.;  LCHARG = .T.
NWRITE = 1
NPAR = 4
KPAR = 4
ENCUT = 500;
! NBANDS = 260
ALGO =NORMAL
! LDIAG = .TRUE.
NELM = 800;  NELMIN = 4
NELMDL = -5
EDIFF = 1E-6
ISPIN = 2
MAGMOM =106*0  51*0 2*1  1*0
! LMAXPAW = 4
ADDGRID = .TRUE.
LREAL= AUTO
ROPT = 1E-3 1E-3 1E-3 1E-3
! LVDW =.TRUE.
AMIX = 0.2; AMIX_MAG = 0.8; BMIX = 0.0001; BMIX_MAG = 0.0001  # for slab
IDIPOL = 3
DIPOL = 0.5 0.5 0.14
! LDIPOL = .TRUE.
IBRION = -1
POTIM = 0.5
NSW = 0
ISIF = 2
ISYM = 0
EDIFFG = -0.01
PREC = Accurate
GGA = PE
ISMEAR = 0;  SIGMA = 0.02
! NEDOS = 1001
LORBIT = 11
LAECHG = .TRUE.
谢谢大家。

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westmonster

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