VASPKIT安装

下载安装包并解压上传集群

http://vaspkit.sourceforge.net/

进入到安装包文件夹并配置环境

export PATH=/lustre/home/acct-umjzhh/umjzhh-3/opt/vaspkit.1.12:$PATH

vim how_to_set_environment_variable  #修改一下三行到势函数的位置
LDA_PATH                      ~/POTCAR/LDA       #  Path of LDA potential.
PBE_PATH                      ~/POTCAR/PBE       #  Path of PBE potential.
PW91_PATH                     ~/POTCAR/PW91      #  Path of PW91 potential.

运行安装命令

bash setup.sh