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标题: 求助:Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 [打印本页]

作者
Author: 11101 时间: 2024-9-20 16:54
标题: 求助:Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16
老师们好，INCAR如下：A=V NPAR取消都改过，还是会报错
!PREC = High
ALGO = FAST
NPAR = 4
ISYM = 0
LREAL= Auto
!LORBIT = 11

LCHARG = .FALSE.
LWAVE = .FALSE.

#NELM = 120
NSW = 10000 ! 0 ionic steps
ENCUT = 400 ! energy cutoff for planewaves

IBRION = 2 ! scf calculation
POTIM = 0.2
EDIFFG = -0.01

IVDW =11 ! DFT-TS calcualtion

作者
Author: zzz12138 时间: 2024-9-23 13:49
可以看看这个
http://bbs.keinsci.com/forum.php ... %2BReturncode%2B%3D

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