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vasp计算遇到的问题1

已有 9519 次阅读 2014-3-3 17:45 |个人分类:vasp中遇到的问题|系统分类:科研笔记

maximum and minimum number of plane-waves per node :      4521     4457


maximum number of plane-waves:      4521

maximum index in each direction:

  IXMAX=   11   IYMAX=   11   IZMAX=   11

  IXMIN=  -11   IYMIN=  -11   IZMIN=  -11


NGX is ok and might be reduce to  46

NGY is ok and might be reduce to  46

NGZ is ok and might be reduce to  46


serial   3D FFT for wavefunctions

parallel 3D FFT for charge:

   minimum data exchange during FFTs selected (reduces bandwidth)

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当vasp算到这里时自动跳出,解决的方法:

在INCAR中设置ISYM=0



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