def get_band_structure(self, atoms=None, calc=None):
"""
This is band structure function. It is compatible to
ase dft module """
from ase.dft import band_structure
if type(self['kpts']) is tuple:
self['kpts'] = self.get_kpoints(band_kpath=self['band_kpath'])
return band_structure.get_band_structure(self.atoms, self, )
def band_structure(self):
"""Create band-structure object for plotting."""
from ase.dft.band_structure import get_band_structure
# XXX This calculator is supposed to just have done a band structure
# calculation, but the calculator may not have the correct Fermi level
# if it updated the Fermi level after changing k-points.
# This will be a problem with some calculators (currently GPAW), and
# the user would have to override this by providing the Fermi level
# from the selfconsistent calculation.
return get_band_structure(calc=self)
for i, k in enumerate(kpts):
# Restart from ground state and fix potential:
calc = GPAW(
datapath + 'graphene_bilayer_sc_' + str(RRA) + '.gpw',
fixdensity=True,
kpts=[k],
symmetry='off',
txt=datapath + 'graphene_bilayer_bs_' + str(RRA) + '.txt',
parallel=dict(
band=5, # band parallelization
augment_grids=True, # use all cores for XC/Poisson
sl_auto=True) # enable parallel ScaLAPACK
)
grap_bilayer.calc = calc
en2 = calc.get_potential_energy()
bs = get_band_structure(grap_bilayer, _bandpath=path).todict()
ref.append(bs['reference'])
energies.append(bs['energies'][0][0])
parprint(i, end=' ', flush=True)
parprint('\nFinished band structure calculation.')
parprint('Energy self-consistent:', en1, '\nEnergy band structure:', en2)
bs = BandStructure(path, [energies], reference=ref[0])
bs.write(datapath + 'bandstructure_rot' + str(RRA) + '.json')
path.write(datapath + 'bandpath_rot' + str(RRA) + '.json')
parprint('Saved band structure file.')
calc.set(
nbands=8, # 4 occupied and 4 unoccupied bands
fixdensity=True,
eigensolver=CG(niter=5),
symmetry='off',
kpts={
'path': 'WGKL',
'npoints': 20
},
convergence={'bands': 'all'},
)
calc.get_potential_energy()
path = bandpath('WGKL', atoms.get_cell(), npoints=20)
bs_dft = get_band_structure(atoms=atoms,
calc=calc,
path=path,
reference=evbm)
write_json('bs_dft.json', bs_dft)
bs_dft = read_json('bs_dft.json')
bs_dft.plot(filename='bs_dft.png',
show=False,
emax=bs_dft.reference + 10,
emin=bs_dft.reference - 20)
dpbs = DftbPlusBandStructure(Hamiltonian_SCC='Yes',
Hamiltonian_OrbitalResolvedSCC='No',
Hamiltonian_MaxAngularMomentum_='',
Hamiltonian_MaxAngularMomentum_N='p',
Hamiltonian_MaxAngularMomentum_O='p',
Hamiltonian_PolynomialRepulsive='SetForAll {Yes}',
