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WARNING: Sub-Space-Matrix is not hermitian in DAV VASP

已有 5955 次阅读 2017-4-15 12:04 |系统分类:科研笔记

静态计石墨烯原胞,计算报错:

WARNING: Sub-Space-Matrix is not hermitian in DAV            4
5.466653149832755E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV            5
6.390243522781398E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV            4
5.466653149832755E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV            5
6.390243522781398E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV            6

解决方法:

INCAR中添加参数:POTIM=1; ALGO=Fast

问题得到解决!



http://blog.sciencenet.cn/blog-3306559-1049064.html

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