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Python scripts for processing VASP output data

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vaspsrc

Python3 scripts for processing VASP output data

gnuplot, ImageMagick is required to process images

bandplot.py is a script to plot all kinds of band structures, only vasp OUTCAR files is required. (first meta finished)

The following scripts are still under testing: pdos.py: prints PDOS and LDOS; DOSCAR is required;

wan_band.py:plots wannier band structure generated by Wannier90; wannier90_band.gnu, wannier90_band.dat and OUTCAR from SOC self-consistent step (to get Fermi level) is required;

hse_kpoint: generate HSE k-points from IBZKPT files from self-consistent step and band plot non-scf step by PBE;

fitting.py: fit energy-lattice constant/volume curve with BM phase equation, prints the lattice constant/volume with lowest energy;

read_dip.py: calculate dipole moment from an OUTCAR;

The following scripts are not useful for you:

auto_series.py: automatically make lattice constant optimization for a series of systems, just a simple case;

read.py: planned to be a head file

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Python scripts for processing VASP output data

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