The compiled version of the program can be obtained from the latest release page on sourceforge
vaspkit.1.3.5.linux.x64.tar.gz (2022.08.05)
Copy it to c:/VASPKIT/
VASPKIT is supported by Python 3.x. Please install the following dependencies prior to installing VASPKIT. I strongly suggest to use anaconda package to manage various python packages.
Python 3.5 or higher
Numpy 1.15.4 or higher
Scipy 1.1.0 or higher
matplotlib 3.0.1 or higher
Recommend PIP install [ref]
>> sudo apt-get update
>> sudo apt-get install python3-pip
>> sudo pip3 install --upgrade pip
Numpy install
>> sudo pip3 install numpy
scipy install
>> sudo apt-get install python3-scipy
matplotlib install
>> sudo apt-get install python3-matplotlib
Check import module
>> python3
>>> import numpy
>>> import scipy
>>> import matplotlib
>>> exit()
1. Copy vaspkit.1.00.linux.x64.tar.gz to install folder
>> cp -v /mnt/c/VASPKIT/vaspkit.1.3.5.linux.x64.tar.gz ~/vaspkit/
2. unzip VASPKIT package
>> tar -zxvf vaspkit.1.3.5.linux.x64.tar.gz
3. configure the environment of the vaspkit
>> cd vaspkit.1.3.5
>> cp -f how_to_set_environment_variable ~/.vaspkit
4. (optional) edit ~/.vaspkit
>> vi ~/.vaspkit
The configuration ~/.vaspkit file is mainly used to set the environment variables of VASPKIT, including VASP version information, directory of the target pseudo potential, selection of functional, whether to use recommended POTCAR, and so on. Usually, the PBE_PATH is the only one that need to be modified according to your POTCAR path.
# 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.)
5. Add the absolute path of the vaspkit to the environment variable
>> echo 'export PATH=/home/doorjh/vaspkit/vaspkit.1.3.5/bin/:$PATH' >> ~/.bashrc
>> source ~/.bashrc
>> vaspkit