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wgj501木蟲 (正式寫手)
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[求助]
bader電荷計算standout結(jié)果出錯原因及解決方法 已有1人參與
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在計算bader電荷的時候出現(xiàn)下列問題: 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 計算用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. 謝謝大家。 |

金蟲 (正式寫手)

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