|
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
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-12-21 23:07
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社