VASPKIT 的配置

Northword2020年11月20日
  • Install
大约 4 分钟

VASPKIT 的配置

推荐视频 VASPKIT 功能介绍,解放你的双手open in new window


我们预计将 VASPKIT 安装在 ~/app/ 下,在用户目录下新建一个 app 文件夹并进入:

cd ~
mkdir app
cd app

下载

你可以将其下载到自己的电脑上后再上传到服务器,也可以直接在服务器上下载。以下两种下载方式二选一即可。

方式一(Recommend)

# VASPKIT软件的包
$ wget https://nchc.dl.sourceforge.net/project/vaspkit/Binaries/vaspkit.1.2.1.linux.x64.tar.gz
# 赝势文件的包 自行下载上传,链接二选一,文件是同一个,包含 PBE 和 PWA 两种赝势,大陆网络推荐 gitee 。
# https://github.com/northword/dft-learning/blob/7b46bcb3e2464c4e6ef33415d3bbe491a0a8198f/app/pot.tgz
# https://gitee.com/northword/dft-learning/blob/gitbook/app/pot.tgz

下载成功即如图:执行成功

方式二

官方下载地址:https://sourceforge.net/projects/vaspkit/files/Binaries/open in new window

下载后使用 FTP 上传到服务器。

解压缩

tar -xzvf vaspkit.1.2.1.linux.x64.tar.gz 
tar -xzvf pot.tgz
rm vaspkit.1.2.1.linux.x64.tar.gz pot.tar vtstscripts.tar
# 注意如果用的链接不同,文件名可能不同,自行变通。善用按Tab补全。

tar 命令用法见 tar

配置 VASPKIT 程序的环境变量

首先配置 VASPKIT 软件的变量。将软件自带的环境变量模板文件复制到用户目录,并编辑

cp -f how_to_set_environment_variable ~/.vaspkit
vi ~/.vaspkit

打开后如下:

# 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.)


 
 























通常需要修改的是 3、4 行,将其修改为你的赝势文件的路径,按照本文档操作下来的,应该修改为:

LDA_PATH                      ~/app/pot_database/LDA         #  Path of LDA potential.
PBE_PATH                      ~/app/pot_database/PBE         #  Path of PBE potential.

vaspkit 关键字加入系统环境变量

接下来,要把 vaspkit 这个关键词添加到系统的环境变量里。由于新版本 (version>0.73) 给了方便的配置脚本,我们直接运行,

bash setup.sh
source ~/.bashrc

其中第一行作用为将 export PATH=[你的 VASPKIT 目录]/bin/:$PATH 添加到了 ~/.bashrc,第二行作用为使环境变量立即生效。

当然,也可以去 vi ~/.bashrc,将路径添加到 PATH。

至此,环境变量配置完成,我们可以通过 vaspkit 命令来启动它。

[zjb@op backup]$ vaspkit
 
            \\\///         
           / _  _ \       Hey, you must know what you are doing.  
         (| (.)(.) |)     Otherwise you might get wrong results!  
 +-----.OOOo--()--oOOO.------------------------------------------+
 |             VASPKIT Version: 1.12 (01 Mar. 2020)              |
 |        Core Developer: Vei WANG (wangvei@icloud.com)          |
 |     Main Contributors: Nan XU, Jin-Cheng LIU & Gang TANG      |
 |    Please send Bugs and Suggestions to vaspkit@gmail.com      |
 +-----.oooO-----------------------------------------------------+
        (   )   Oooo.     
         \ (    (   )     
          \_)    ) /      
                (_/       
 ===================== Structural Options ========================
 1)  VASP Input Files Generator    2)  Elastic-Properties         
 3)  K-Path Generator              4)  Structure Editor           
 5)  Catalysis-ElectroChem Kit     6)  Symmetry Search            
 
 ===================== Electronic Options ========================
 11) Density-of-States             21) DFT Band-Structure         
 23) 3D Band-Structure             25) Hybrid-DFT Band-Structure  
 26) Fermi-Surface                 28) Band-Structure Unfolding   
 
 =========== Charge & Potential & Wavefunction Options ===========
 31) Charge & Spin Density         42) Potential-Related          
 51) Wave-Function Analysis  
 ====================== Misc Utilities ===========================
 71) Optical-Properties            72) Molecular-Dynamics Kit 
 73) VASP2other Interface          74) USER interface
 91) Semiconductor Calculator      92) 2D-Materials Kit       
                                                                  
 0)  Quit                                                         
 ------------>>