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wgj501木蟲(chóng) (正式寫(xiě)手)
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[求助]
bader電荷計(jì)算standout結(jié)果出錯(cuò)原因及解決方法 已有1人參與
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在計(jì)算bader電荷的時(shí)候出現(xiàn)下列問(wèn)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(jì)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(chóng) (正式寫(xiě)手)

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