Useage

Command line

One can use the vasprun command from the prompt to create read the vasprun.xml and create vasprun.json file in the directory where the xml file is, and potentially plot a bandstructure.

Check options by

vasprun -h

Plot bandstructure

vasprun -x ./test/ref/noncollinear/bands/vasprun.xml -pb -k 'LGXU,KG'

The vasprun.json file has a very compact representation. If you want to have a peak inside, make it human-readable (tab-formatting):

python3 -mjson.tool path_to/vasprun.json

Library

One can import the library and read vasprun.xml into a dictionary within a Python3 script or a program.

For example, to see all the keys that are currently parsed:

from vapsrun.io import parse_vasprun
data = parse_vasprun('path_to/vasprun.xml')
print(data.keys())

The above snipped would output:

dict_keys(['SYSTEM', 'atoms', 'atoms.basis', 'atoms.positions',
'atoms.scaled_positions', 'atoms.ASE', 'atoms.reciprocal_basis',
'atoms.cell_volume', 'ENMAX', 'ENAUG', 'EDIFF', 'EREF', 'NELECT', 'NBANDS',
'ISPIN', 'LSORBIT', 'LNONCOLLINEAR', 'SAXIS', 'MAGMOM', 'IBRION', 'ISIF',
'EDIFFG', 'GGA', 'e_fr_energy', 'e_wo_entrp', 'e_0_energy', 'efermi',
'kmesh_division', 'kmesh_type', 'kpoints', 'eigenvalues', 'occupations'])

Adding keys

Additional keys may be parsed but these have to be added in VASPPARAMETERS dictionary in src/vasprun/io.py.