mirror of https://github.com/abinit/abinit.git
36 lines
1.2 KiB
Python
Executable File
36 lines
1.2 KiB
Python
Executable File
#!/usr/bin/env python
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from abipy.abilab import abiopen
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import abipy.data as abidata
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import matplotlib.pyplot as plt
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import numpy as np
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flist = ["tz2_2o_DS12_GSR.nc", "tz2_2o_DS22_GSR.nc"]
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flist_gap = ["tz2_2o_DS13_FATBANDS.nc", "tz2_2o_DS23_FATBANDS.nc"]
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gspec = dict(width_ratios=[2, 1], height_ratios=[1, 1])
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fig, ax = plt.subplot_mosaic([['full0', 'gap0'], ['full5', 'gap5']],
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gridspec_kw=gspec, figsize=(12, 8),
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constrained_layout=True)
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ax_list = ['full0', 'full5']
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ax_gap_list = ['gap0', 'gap5']
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for j in range(2):
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full = abiopen(flist[j]).ebands
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full.set_fermie_to_vbm()
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full.plot(with_gaps=False, ylims=(-3.0, 3.0), ax=ax[ax_list[j]], show=False)
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gap = abiopen(flist_gap[j]).ebands
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gap.set_fermie_to_vbm()
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gap.plot(with_gaps=True, ylims=(-1.0, 1.0), ax=ax[ax_gap_list[j]], show=False)
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ax['full5'].set_title('5 GPa')
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ax['full0'].set_title('0 GPa')
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ax['gap5'].set_xticks([0, 17, len(gap.kpoints)-1])
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ax['gap5'].set_xticklabels(['0.5H', 'A', '0.5L'])
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ax['gap0'].set_xticks([0, 17, len(gap.kpoints)-1])
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ax['gap0'].set_xticklabels(['0.5H', 'A', '0.5L'])
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plt.savefig('tz2_2_bandstructure.pdf')
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plt.show()
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