vaspkit安装(赝势文件及Python作图依赖配置)

sudo apt install wget unp mkdir -p ~/soft cd ~/soft wget https://sourceforge.net/projects/vaspkit/files/Binaries/vaspkit.1.5.1.linux.x64.tar.gz/download wget https://mirrors.tuna.tsinghua.edu.cn/anaconda/miniconda/Miniconda3-py310_23.5.0-3-Linux-x86_64.sh

unp vaspkit.1.5.1.linux.x64.tar.gz cd vaspkit.1.5.1 ./setup.sh  source ~/.bashrc 

sh ./Miniconda3-py310_23.5.0-3-Linux-x86_64.sh ##一直按回车后按yes yes 然后输入source ~/.bashrcpip install numpy scipy matplotlib -i https://pypi.tuna.tsinghua.edu.cn/simple

mkdir -p ~/soft/vaspkit.1.5.1/potcarscd ~/soft/vaspkit.1.5.1/potcars mkdir LDA PBE cp /path/to/lda/potpaw_LDA.64.tgz ./LDA  cp /path/to/pbe/potpaw_PBE.64.tgz ./PBEcd LDA && unp *cd PBE && unp *

which python3 ##此时会打印python3的路径，复制此路径 vi ~/.vaspkit 

LDA_PATH  =   ~/soft/vaspkit.1.5.1/potcars/LDA    # Path of LDA potentialPBE_PATH  =   ~/soft/vaspkit.1.5.1/potcars/PBE    # Path of PBE potential

PYTHON_BIN   =/home/user/miniconda3/bin/python3 #粘贴上刚才打印的python3路径AUTO_PLOT     =     .TURE. #此处的.FALSE.改为.TURE.开启Python自动作图