Electronic Structure Bugs in CRYSTALClear
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import CRYSTALClear.plot as CCplt import matplotlib.pyplot as plt from pathlib import Path band_files = list(Path('.').rglob('BAND.DAT')) bands = [] for index, band_file in enumerate(band_files): print(f'Processing: {band_file}') band = Properties_output().read_electron_band(str(band_file)) bands.append(band) CCplt.plot_electron_band( band, energy_range=[-0.7, 16], linewidth=1.5, figsize=(8,6), k_labels=['Gamma','W','X','L','Gamma'] ) plt.show() CCplt.plot_electron_band( bands, energy_range=[-1, 16], linewidth=1.5, figsize=(9,7), k_labels=['Gamma','W','X','L','Gamma'] ) plt.show() END_OF_PYTHONI cannot change the height of the lines marking the k-points on the band structure diagram.

#!/bin/bash source /home/noctua-v2/miniconda3/bin/activate crystal exec python - "$@" <<'END_OF_PYTHON' from CRYSTALClear.crystal_io import Properties_output import CRYSTALClear.plot as CCplt import matplotlib.pyplot as plt # DOSS.DAT path declaration doss = 'DOSS.DAT' # Crystal Object generation doss = Properties_output().read_electron_dos(doss) # Plot generation CCplt.plot_electron_dos(doss, overlap=True, color=['mediumvioletred', 'yellow', 'indigo', 'red'], labels=['F$', 'Si$','Rb$', 'Total'], dos_range=[0,10]) plt.show()I cannot change the y-axis grid on the DOS plot.
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It was my mistake with DOSS. With doss is ok.
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Hi QMQDCHEM ,
Could you share your BAND.DAT file so that I can do some quick test?
Thanks