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
.