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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