VASPKIT aims at providing a powerful and user-friendly interface to perform high throughput analysis of various material properties from the raw calculated data using the widely-used VASP code. The program can be conveniently run under either the interactive user interface or command line mode.
To use the vaspkit tool check the following link:
https://vaspkit.com/
1/ we need to add the package to the Vasp path
#---------Vap path---------------------
VASPROOT=/home/algerien1970/abinitio/vasp.5.4.1
export PATH=$PATH:$VASPROOT
export VASPBIN=$VASPROOT/bin
export PATH=$PATH:$VASPBIN
export VASPTOOLS=$VASPROOT/tools
export PATH=$PATH:$VASPTOOLS
export VASPKIT=$VASPROOT/vaspkit
export PATH=$PATH:$VASPKIT
#-----------------------------
2/ we create a directory inside the root directory
cd $VASPROOT
/vasp.5.4.1> mkdir vaspkit
vasp.5.4.1> cd vaspkit
3/ Downloading of vaspkit package and pseudopotential package
> wget https://nchc.dl.sourceforge.net/project/vaspkit/Binaries/vaspkit.1.3.3.linux.x64.tar.gz
https://gitee.com/northword/dft-learning/raw/gitbook/app/pot.tgz
4/ Untar the 2 packages and remove them
tar -xzvf vaspkit.1.3.3.linux.x64.tar.gz tar -xzvf pot.tgzrm vaspkit.1.3.3.linux.x64.tar.gz pot.tar
5/ Installing
cd vaspkit.1.3.3
cp -f how_to_set_environment_variable ~/.vaspkit
The content of the .vaspkit file
# 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; (def
Editing the following lines
LDA_PATH ~/abinitio/vasp.5.4.1/vaspkit/pot_database/LDA # Path of LDA potential.
PBE_PATH ~/abinitio/vasp.5.4.1/vaspkit/pot_database/PBE # Path of PBE potential.PYTHON_BIN = ~/anaconda3/bin/python3 # Python executable program with its installation path. I recommend you install anaconda package for Python
AUTO_PLOT = .TRUE. # TRUE
Run
$ bash setup.sh
$ source ~/.bashrc6/ Executing
$ 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 ------------>>
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences. 
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