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Electronic Structure Bugs in CRYSTALClear

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  • QMQDCHEM
    QMQDCHEM
    QMQDCHEM
    wrote on last edited by
    #1

    b51cde88-0bb3-4dd8-a7fc-29f23ae36e25-изображение.png

    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_PYTHON
    

    I cannot change the height of the lines marking the k-points on the band structure diagram.

    Figure_1.png

    #!/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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    • QMQDCHEM
      QMQDCHEM
      QMQDCHEM
      wrote on last edited by
      #2

      It was my mistake with DOSS. With doss is ok.

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      • fbodo
        fbodo
        fbodo
        wrote on last edited by
        #3

        Hi QMQDCHEM ,
        Could you share your BAND.DAT file so that I can do some quick test?
        Thanks

        Filippo Bodo
        Department of Chemistry, Southern Methodist University, Dallas , TX, USA
        Dipartimento di Chimica, Università degli Studi di Torino, Torino, Italy
        https://github.com/Filo3dg

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