错误信息: WARNING: PSMAXN for non-local potential too small LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup REAL_OPT: internal ERROR: -48  ...
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. ...