How use CRYSTALpytools?

QMQDCHEM

(base) noctua-v2@noctua-v2-X9DR3-F:~/Desktop/RSF/band$ ls
 BAND.DAT  'BAND STRUCTURE.jpeg'   fort.25   fort.87   fort.9   INPUT   OUTPUT

Can I use BAND.DAT as *.BAND and OUTPUT as *.out files in code?

from CRYSTALpytools.electronics import ElectronBand
from pymatgen.electronic_structure.plotter import BSPlotter

band = ElectronBand.from_file('*.DAT', 'OUTPUT')
pmgband = mgoband.to_pmg(labels=[r'$\Gamma$', 'W', 'X', 'L', r'$\Gamma$'])
bsplot = BSPlotter(pmgband)
bsplot.get_plot(ylim=(-10, 10), zero_to_efermi=True)

GiacomoAmbrogio

Hi,
I suggest you to use CRYSTALClear instead. Here you can find an installation guide, and on the GitHub page there is the documentation and some example notebooks that you can use as template.
For any question related to CRYSTALClear there is a dedicated section here on the forum.

dmitoli

Dear user,
as noted by GiacomoAmbrogio, we invite you to use CRYSTALClear, which is the Python framework that we currently maintain and support. Regarding your question, yes: you should use BAND.DAT as the *.BAND file and OUTPUT as the *.out file.

QMQDCHEM

Thank you! This is much more comfortable.