def __init__(self,
calc=None,
label=None,
prefix=None,
debug=False,
colors=None):
"""Electronic Density Of States object.
calc: quantum espresso calculator object
label: the directory and prefix
dos_energies
print(pdos_info) to see the detail
pdos_kinds[species][channel][ncomponents]
"""
if not calc and not label:
raise ValueError('Please give one of them: calc or label')
if label:
calc = Espresso(label=label, prefix=prefix, debug=True)
calc.read_results()
self.debug = debug
if self.debug:
print(calc.results)
self.directory = calc.directory
self.label = calc.label
self.prefix = calc.prefix
self.efermi = calc.get_fermi_level()
self.atoms = calc.results['atoms']
self.nspins = calc.get_number_of_spins()
if self.nspins == 0: self.nspins = 1
def __init__(self, calc = None, label = None,
):
"""Electronic Density Of States object.
calc: quantum espresso calculator object
label: the directory and prefix
"""
if not calc and not label:
raise ValueError('Please give one of them: calc or label')
if label:
calc = Espresso(label = label)
calc.read_results()
self.directory = calc.directory
self.label = calc.label
self.prefix = calc.prefix
self.efermi = calc.get_fermi_level()
self.atoms = calc.atoms
self.nspins = calc.get_number_of_spins()
if self.nspins == 0: self.nspins = 1
view(atoms)
print(atoms)
pseudopotentials = {
'Al': 'Al.pbe-n-rrkjus_psl.1.0.0.UPF',
}
calc = Espresso(pseudopotentials=pseudopotentials,
label='scf/al',
ecutwfc=40,
occupations='smearing',
degauss=0.01,
kpts=(4, 4, 1))
atoms.calc = calc
e = atoms.get_potential_energy()
calc.read_results()
e = calc.results['energy']
fermi = calc.get_fermi_level()
print('Energy: {0:1.3f}'.format(e))
#===============================================================
# post calculation
calc.post(package='pp',
plot_num=5,
sample_bias=0.0735,
iflag=3,
output_format=6,
fileout='stm1_1eV.cube')
# ========================
# Creates: 2d.png, 2d_I.png, line.png, dIdV.png
from ase.dft.stm import STM
from ase.io.cube import read_cube_data
import pickle
ldos, atoms = read_cube_data('scf/al/stm1_1eV.cube')