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BPdatabase.py
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BPdatabase.py
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#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
BinPo, TB-Poisson Solver for 2DES
Copyright (C) 2021 BinPo Team
BPdatabase.py is part of BinPo.
BinPo is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
BinPo is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with BinPo. See ~/COPYING file or <https://www.gnu.org/licenses/>.
DESCRIPTION:
This module contains a dictionary with the available materials, for the time being.
You could add more items for different systems (see ~/BPexamples/Adding_W90files.pdf).
"""
__author__ = "Emanuel A. Martinez"
__email__ = "[email protected]"
__copyright__ = "Copyright (C) 2021 BinPo Team"
__version__ = 1.1
__date__ = "August 9, 2022"
materials = { 'STO' : {'description' : 'cubic SrTiO3, Ti t2g manifold',
'pseudopotential' : 'PAW PBE full-relativistic from PSlibrary',
'unit-cell' : 'cubic',
'Wannier_functions_number' : 6,
'lattice_parameter' : 3.9425,
'highest_occupied_level' : 9.6404,
'lowest_unoccupied_level' : 11.4685,
'Wannier_file' : 'STO_hr.dat',
'skip_rows' : 228,
'manifold' : 't2g',
},
'STOB' : {'description' : 'cubic SrTiO3, Ti t2g and O 2p manifolds',
'pseudopotential' : 'PAW PBE full-relativistic from PSlibrary',
'unit-cell' : 'cubic',
'Wannier_functions_number' : 24,
'lattice_parameter' : 3.9425,
'highest_occupied_level' : 9.6404,
'lowest_unoccupied_level' : 11.4685,
'Wannier_file' : 'STOB_hr.dat',
'skip_rows' : 228,
'manifold' : 'other',
},
'STOC' : {'description' : 'cubic SrTiO3, Ti t2g and Ti eg manifolds',
'pseudopotential' : 'PAW PBE full-relativistic from PSlibrary',
'unit-cell' : 'cubic',
'Wannier_functions_number' : 10,
'lattice_parameter' : 3.9425,
'highest_occupied_level' : 9.6404,
'lowest_unoccupied_level' : 11.4685,
'Wannier_file' : 'STOC_hr.dat',
'skip_rows' : 228,
'manifold' : 'other',
},
'KTO' : {'description' : 'cubic KTaO3, Ta t2g manifold',
'pseudopotential' : 'NC PBE full-relativistic from Pseudo-Dojo',
'unit-cell' : 'cubic',
'Wannier_functions_number' : 6,
'lattice_parameter' : 4.0184,
'highest_occupied_level' : 8.4702,
'lowest_unoccupied_level' : 10.5168,
'Wannier_file' : 'KTO_hr.dat',
'skip_rows' : 150,
'manifold' : 't2g',
},
'BTB' : {'description' : 'hexagonal BiTeBr, conduction band manifold',
'pseudopotential' : 'PAW PBE full-relativistic from PSlibrary',
'unit-cell' : 'hexagonal',
'Wannier_functions_number' : 6,
'lattice_parameter' : 4.2662,
'lattice_parameter_c' : 6.487,
'highest_occupied_level' : 7.2121,
'lowest_unoccupied_level' : 7.5174,
'Wannier_file' : 'BTB_hr.dat',
'skip_rows' : 576,
'manifold' : 'other',
},
# 'name' : {'description' : 'Details of the system.',
# 'pseudopotential' : 'Details of the pseudopotential used in DFT calculations.',
# 'unit-cell' : 'Unit-cell symmetry (at present, 'cubic' or 'hexagonal').',
# 'Wannier_functions_number' : 'Number of WFs, it must match the number in the W90 file.',
# 'lattice_parameter' : 'Lattice parameter a for cubic or hexagonal cell in Angs.',
# 'lattice_parameter_c' : 'Lattice parameter c in Angs if the unit-cell is hexagonal.',
# 'highest_occupied_level' : 'Valence band maximum in eV.',
# 'lowest_unoccupied_level' : 'Conduction band minimum in eV.',
# 'Wannier_file' : 'Name for the W90 file with extension. Usually name_hr.dat.',
# 'skip_rows' : 'Number of rows to skip within the W90 file.',
# 'manifold' : 'Manifold of bands for the system. At present 't2g' or 'other'.',
# },
}
###############################################################################################################################
if __name__ == "__main__":
print('\n')
print('=========================================================================')
print('=========================================================================')
print(' BinPo ')
print('=========================================================================')
print('=========================================================================')
print(' WELCOME TO THE TIGHT-BINDING POISSON CODE FOR 2DES!')
print('\n')
print('Author: Emanuel A. Martinez, Universidad Complutense de Madrid, Spain.')
print('\n')
print('BinPo database module. This is not a runnable file.')
print('\n')
print('=========================================================================')
print('\t DOCUMENTATION')
print('=========================================================================')
print(help(__name__))
print('=========================================================================')
print('=========================================================================')