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wgj501木虫 (正式写手)
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bader电荷计算standout结果出错原因及解决方法 已有1人参与
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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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2楼2019-11-15 20:41:10