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金虫 (小有名气)

[求助] split_dos处理DOSCAR出错!!!! 已有1人参与

各位大神,我在用split_dos处理DOSCAR时出现如下错误

the RWIGS tag and the number of spins.
Fermi level: 4.1359
Unpolarized calculation
LORBIT > 10
WARNING: not completely test for vasp.4.*
Use at your own risk. Please check results for consistency.
sed: -e expression #1, char 5: unknown command: `.'
sed: -e expression #1, char 3: unknown command: `.'
sed: -e expression #1, char 3: unknown command: `.'
sed: -e expression #1, char 3: unknown command: `.'
sed: -e expression #1, char 3: unknown command: `.'
sed: -e expression #1, char 3: unknown command: `.'
sed: -e expression #1, char 3: unknown command: `.'
求各位大神指点!!!!
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苦行客

木虫 (正式写手)

【答案】应助回帖

感谢参与,应助指数 +1
你有没有算PDOS呢? INCAR设置的LORBIT为多少?
行有不得,反求诸己~
2楼2014-05-15 14:47:44
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踏行者

金虫 (小有名气)

引用回帖:
2楼: Originally posted by 苦行客 at 2014-05-15 14:47:44
你有没有算PDOS呢? INCAR设置的LORBIT为多少?

ISTART = 1
ICHARG = 11
ENCUT = 400
ISMEAR = -5
LORBIT = 10
NEDOS = 10000
PREC = A
LREAL= Auto
NPAR=1
今天一定要比昨天好!
3楼2014-05-15 15:07:11
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