求助:Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16

11101 · 发表于 Post on 2024-9-20 16:54:06

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

zzz12138 · 发表于 Post on 2024-9-23 13:49:51

可以看看这个
http://bbs.keinsci.com/forum.php ... %2BReturncode%2B%3D

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[VASP] 求助:Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16