This repository mainly upload some useful scripts and tools for vasp calculations

Contents

1. Some useful scripts for VASP calculations

   1.1 mobility: Containing the mobility.sh and pbs scripts for mobility calculation under VASP code

   1.2 convergence: Containing four convergence scripts for examining the ENCUT and KPOINTS convergence under VASP code

   1.3 force_toten: Collected from website and here

   1.4 get_band_gap: Collected from QijingZheng (https://github.com/QijingZheng)

2. pyprocar：Collected from Romero Group (https://github.com/romerogroup); I have modified the scriptKpath.py file to support the POSCAR structure of VASP5.

3. band_plot: Collected some bandPlot scripts to plot the band structure from VASP claculations

   3.1 band_ARPES: Collected from vaspkit developer of professor Wang Vei (QQ group: 331895604)

   3.2 pband_plot: Written by V. Wang, Jin-Cheng Liu, Nxu

   3.3 pyband: Collected from QijingZheng (https://github.com/QijingZheng)

4. dos_plot: Collected from QijingZheng (https://github.com/QijingZheng)

5. fatband_gnuplot: Edit by Yong He @ Dec. 7, 2019