一、Vaspsol安装

1. 将 VASPsol-master/src/solvation.F 复制到vasp.6.4.2/src 路径下
2. 在vasp.6.4.2 文件夹下 vi makefile.include
   在CPP_OPTIONS后面添加 -Dsol_compat
   <注意这里使用的是空格键>
3. cd 进入 vasp.6.4.2 文件夹执行如下命令

patch src/pot.F < /opt/software/VASPsol-master/src/patches/pbz_patch_610

4. make all

二、vtstcode安装

1. 解压 tar -xzvf vtstcode-199.tgz
2. cd vtstcode-199
   ls #可以看到有五个文件 根据vasp下载安装的版本进入相应的文件，我们是vasp.6.4.2，于是进入vtstcode6.4文件
   
3. 将 vtstcode6.4文件夹内的所有文件复制到vasp安装包路径的src文件中（以实际安装路径为准）​ 执行命令：cp -rf vtstcode6.4/* ../vasp.6.4.2/src​

4. 修改 vasp.6.4.2/src 文件下的main.F、.objects、makefile 文件内容
   进入 vasp.6.4.2/src
   vi main.F
   使用 / 进行查找，将下述两段进行修改

   CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
     LATT_CUR%A,LATT_CUR%B,IO%IU6)
   改为
   CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
     TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)

   IF (LCHAIN) CALL chain_init( T_INFO, IO)
   改为
   CALL chain_init( T_INFO, IO)

   vi .objects
   使用 / 进行查找 chain.o 在这一行上面加如下内容<注意这里使用的是Tab>

   bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
   fire.o lanczos.o neb.o qm.o \
   pyamff_fortran/*.o ml_pyamff.o \
   opt.o \

   
   vi makefile
   在 parser 后面添加 pyamff_fortran 一项
   

5. 修改makefile.include​
   在CPP_OPTIONS后面添加 -DRPROMU_DGEMV \ 和 -DRACCMU_DGEMV
   <注意这里使用的是Tab键>
6. make

三、vaspkit安装

1. VASPKIT下载，下载链接：https://sourceforge.net/projects/vaspkit/files/Binaries/
2. 上传至服务器 software 目录下
3. 解压 tar空格-zxvf vaspkit.1.3.5.linux.x64.tar.gz

4. 添加环境变量，执行命令 vi ~/.bashrc

   #vaspkit
   export PATH=~/opt/software/vaspkit.1.3.5/bin:${PATH}

5. 进入已经解压的vaspkit文件夹，输入命令

   cp -f how_to_set_environment_variables ~/.vaspkit

6. 编辑.vaspkit文件
   vi ~/.vaspkit
   你会看到

   # cp how_to_set_environment_variable ~/.vaspkit and modify the ~/.vaspkit file based on your settings!
   VASP5                         .TRUE.                         # .TRUE. or .FALSE.; Set .FALSE. if you are using vasp.4.x
   LDA_PATH                      ~/POTCAR/LDA                   #  Path of LDA potential.
   PBE_PATH                      ~/POTCAR/PBE                   #  Path of PBE potential.
   GGA_PATH                      ~/POTCAR/GGA                   #  Path of PW91 potential.
   POTCAR_TYPE                    PBE                           #  PBE, PW91 or LDA; Set PBE if you want to make PBE-POTCAR file
   GW_POTCAR                     .FALSE.                        # .TRUE. or .FALSE.; For example, H_GW, O_GW will be chose when POTCAR_GW = .TRUE.
   RECOMMENDED_POTCAR            .TRUE.                         # .TRUE. or .FALSE.; The recommended PAW potential will be chose when RECOMMENDED_POTCAR = .TRUE.
   SET_FERMI_ENERGY_ZERO         .TRUE.                         # .TRUE. or .FALSE.; The Fermi Energy will be set to zero eV when SET_FERMI_ENERGY_ZERO = .TRUE.
   MINI_INCAR                    .FALSE.                        # .TRUE. or .FALSE.; A simplified INCAR will be written when MINI_INCAR = .TRUE.
   USER_DEFINED_INCAR            .FALSE.                        # .TRUE. or .FALSE.; whether to use embedded INCAR templates or user defined INCAR templates
   WRITE_SELECTIVE_DYNAMICS      .FALSE.                        # .TRUE. or .FALSE.; whether the selective dymanics set will be forced to write when SET_SELECTIVE_DYNAMICS_MODE = .FALSE.
   PYTHON_BIN                     ~/anaconda3/bin/python3       #  Python executable program with its installation path. I recommend you install anaconda package for Python data science
   PLOT_MATPLOTLIB               .FALSE.                        # .TRUE. or .FALSE.; Set .TRUE. if you want to generate Graphs. (Matplotlib and Numpy packages MUST be embedded in Python)
   VASPKIT_UTILITIES_PATH        ~/vaspkit/utilities            #  IF ADVANCED_USER is .TRUE., set VASPKIT_UTILITIES_PATH like ~/vaspkit.0.72/utilities in order to use scripts in it.
   ADVANCED_USER                 .TRUE.                         # .TRUE. or .FALSE.; Please fill in your settings in the block 'USER_DEFINED' if you want vaspkit to integrate your own scripts in the 'UTILITIES' file.
   SET_INCAR_WRITE_MODE           OVERRIDE                      #  OVERRIDE, APPEND, BACK-UP-OLD,BACK-UP-NEW;  "Customize INCAR File"  whether to override existing INCAR/appending existing INCAR/backup existing INCAR to INCAR.old && write into INCAR/write into INCAR.new
   PHS_CORRECTION                .FALSE.                        # .TRUE. or .FALSE.; whether to make PHS correction during linear optical calculations. More details on this correction are given in Comput. Mater. Sci. 172 (2020) 109315.
   
   # Reset the default values of variables in here
   SYMPREC                        1E-5                          # Distance tolerance in Cartesian coordinates to find crystal symmetry (default value: 1E-5)
   EMIN                          -20.0                          # Minimum energy for evaluation of DOS (default value: -20.0 eV)
   EMAX                           20.0                          # Maximum energy for evaluation of DOS (default value:  20.0 eV)
   NEDOS                          2001                          # Number of grid points in DOS (default value: 2001)
   GAMMA_CENTERED                .TRUE.                         # .TRUE. or .FALSE.; (default value: .TRUE.)
   VACUUM_THICKNESS               15.0                          # The thickness of vacuum to build slab or 2D materials (default value: 10 angstrom)
   CENTER_SLAB                   .TRUE.                         # Center the slab in the z direction; (default value: .TRUE.)

   在此文件中您需要修改的是2~5行，判断VASP版本是不是5开头，将存放LDA、PBE、GGA的文件夹路径覆盖到默认路径上(如果计算中只使用PBE，可以只修改PBE的路径)。

7. 设置自动更新​
   进入已经解压好的vaspkit.1.3.5文件夹，有一个setup.sh，在此文件文件夹执行

   source setup.sh
   source ~/.bashrc

8. 检查，输入 vaspkit 得到下面结果则安装成功。