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LAPACK: Routine ZPOTRF failed!

已有 24047 次阅读 2017-2-24 16:01 |系统分类:科研笔记

二维结构INCAR中使用ISIF=2优化,没有如下报错。ISIF=3时就出现报错:

搜集资料分析出现改错误 原因,一般是结构中键电荷重叠引起的此报错!

opt: ********  next Energy=  -452.895825 (dE=-0.463E+03)

bondcharge predicted

LAPACK: Routine ZPOTRF failed!           1           1           1

LAPACK: Routine ZPOTRF failed!           1           1           1

LAPACK: Routine ZPOTRF failed!           1           1           1

LAPACK: Routine ZPOTRF failed!           1           1           1

解决办法参考了叶小秋科学网博客
IBRION=1remove sym ;POTIM=0.1  increase;

Occurred during hybrid calculations, try switching between well converged WAVECARS and CHGCARs. I believe preconverging with PBE to 1e 8 may have fixed it. Custodian halves the potim and deletes chgcar and wavecar. Perhaps lowering the TIME stap may improve stability based on this. I think they may also turn off symmetry but I'd try everything else first if you're doing HSE... I got past it without doing so.




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