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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!
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