VASP计算时设置LAECHG=.TRUE.进行的所谓的全电子计算,常用的地方是Bader charge分析,官方说明如下: LAECHG= .TRUE. | .FALSE. Default:LAECHG= .FALSE. Description: whenLAECHG=.TRUE. theall-electroncharge density will be reconstructed explicitly and written out ...
错误1:Error EDDDAV: Call to ZHEGV failed. Returncode =25 248 解决:该错误在结构优化时出现。检查发现INCAR中截断能本来为1000,结果误输入为100.调整后得以解决。 错误2:VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different cla ...
错误类型1: ERROR FEXCF: supplied exchange-correlation table is too small, maximal index : XXXX 错误类型2: LAPACK: Routine ZPOTRF failed! X X X 解决办法:将POSCAR中晶胞参数进行修改,如将“5.0 0.0 0.0/0.0 5.0 0.0/0.0 0. ...