||
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 -48 0 64
REAL_OPT: internal ERROR: -48 -48 0 64
REAL_OPT: internal ERROR: -48 -48 0 64
计算体系:
镧系元素,结构优化
解决办法:
将INCAR中ENCUT值由900改为600后能够成功计算。
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-11-23 07:31
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社