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标题: 进行vasp分子振动频率的计算时报错Intel oneMKL ERROR: Parameter 5 was incorrect [打印本页]

作者
Author: 欲狂飞 时间: 2024-11-26 20:07
标题: 进行vasp分子振动频率的计算时报错Intel oneMKL ERROR: Parameter 5 was incorrect
我在进行vasp分子振动频率的计算时，出现了如下报错Intel oneMKL ERROR: Parameter 5 was incorrect on entry to DSYEV.，始终无法解决，这是我的INCAR文件，麻烦各位大佬看一下问题出在哪里？
PREC =  Accurate
ISYM = 0
ISTART = 0
ICHARG = 2
ISPIN  = 2
LREAL  = Auto
ENCUT  = 500
NELM = 500
NSW = 1
EDIFF = 0.0001
EDIFFG = -0.02
ISMEAR = 0
SIGMA  = 0.1
IBRION = 5
NFREE = 2
POTIM = 0.015
ISIF = 2
IVDW = 11

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