(2)检查初始磁矩设置(MAGMOM)是否合理,对于无磁性体系给予默认的磁矩或者高初始磁矩可能会出现Error EDDDAV: Call to ZHEGV failed报错。特殊的磁性排列的体系(AFM, FM),MAGMOM要设置合理。 7. 报错: VERY BAD NEWS! internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in IN...