| 查看: 1997 | 回复: 1 | ||
wgj501木虫 (正式写手)
|
[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。 |
回复此楼» 猜你喜欢
导师想让我从独立一作变成了共一第一
已经有9人回复
-
博士读完未来一定会好吗
已经有23人回复
-
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗
已经有11人回复
-
读博
已经有4人回复
-
JMPT 期刊投稿流程
已经有4人回复
-
心脉受损
已经有5人回复
-
Springer期刊投稿求助
已经有4人回复
-
小论文投稿
已经有3人回复
-
申请2026年博士
已经有6人回复
westmonster
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 5637.3
- 帖子: 401
- 在线: 236.4小时
- 虫号: 456224
- 注册: 2007-11-11
- 专业: 凝聚态物性 II ：电子结构
2楼2019-11-15 20:41:10