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How use CRYSTALpytools?

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  • QMQDCHEMundefined Offline
    QMQDCHEMundefined Offline
    QMQDCHEM
    wrote last edited by
    #1
    (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)
    
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