vasp_process

Module to process vasp input files

Functions

band_phonopy(filename)	Write k-points of high-symmetry points for Phonopy band structure plot using 'band.conf' file.
eigen_process()	Process the EIGENVAL file generated by VASP.
encut_check()	Function to check ENCUT in INCAR file and replace with 1.3xENCUTMAX of POTCAR, when ENCUT is less than that.
main()	main function
vasp_process()	Processes the INCAR file using the 'vasp.in' file.

vasp_process.encut_check()

Function to check ENCUT in INCAR file and replace with 1.3xENCUTMAX of POTCAR, when ENCUT is less than that.

vasp_process.vasp_process()

Processes the INCAR file using the ‘vasp.in’ file. Look for ‘vasp.in’ file in the utility folder as a demo.

If ‘vasp.in’ is found, it reads the file and replaces corresponding keys in the ‘INCAR’ file with the provided values. Existing keys such as ISPIN, MAGMOM, and LORBIT in ‘INCAR’ are removed to avoid conflicts. If magnetic moment values are provided in ‘config.json’, it updates the ‘MAGMOM’ keyword accordingly. If ‘METAGGA’ is present, ‘LMIXTAU = .TRUE.’ is added to ‘INCAR’. To remove unwanted keywords from ‘INCAR’, put those keywords at the bottom in ‘vasp.in’ file after the keyword that has values.

Returns:

None

vasp_process.eigen_process()

Process the EIGENVAL file generated by VASP.

Reads the ‘input.in’ file to determine if the ‘vasp-line’ keyword is present, indicating a line-mode calculation.

Reads the ‘EIGENVAL’ file to extract band structure data and writes it to ‘band.dat’.

If ‘vasp-line’ is present or the weight of a k-point is less than 0.000001, it writes the k-point index and corresponding band energies to ‘band.dat’. Otherwise, it skips the k-point and its associated data.

Additionally, it creates ‘band.dat.gnu’, a file suitable for plotting band structures in GNUPlot.

Returns:

None

vasp_process.band_phonopy(filename)

Write k-points of high-symmetry points for Phonopy band structure plot using ‘band.conf’ file.

Parameters:

filenamestr

The name of the file containing the crystal structure, either ‘POSCAR’ for VASP or ‘scf.in’ for Espresso.

Returns:

None

vasp_process.main()

main function