SYSTEM=WB4
EDIFF=1E-8
EDIFFG=-0.005
PREC=Accurate
ENCUT=500
IBRION=2
NSW=200
ISIF=2
NPAP=1
NSIM=8
LPLANE= .TRUE.
LSCALU= .FALSE.
SYMPREC=1E-6
上面是我在计算WB4的弹性常数时设置的INCAR文件,计算时老是提示一下问题
VERY BAD NEWS! internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in INCAR ?):
VERY BAD NEWS! internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in INCAR ?):
Sorry, number of cells and number of vectors did not agree. 2
我把SYMPREC这个参数值从1E-2 顺次该到1E-8,还是没有解决问题,请知道的虫友帮忙解答,首先表示感谢。