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VERY BAD NEWS! internal error in subroutine INVGRP:
inverse of rotation matrix was not found (increase SYMPREC)
一,取消对称性 ISYM=0
二,减小对称性判断标准 SYMPREC默认是10的负4次,你把它改得稍微小点。如:有5E-4 或 1E-3
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