EPWpy.QE.PW_util

Functions

band_scf(fname)	Returns bandstructure obtained from bands calculation
find_fermi([file])	Finds fermi level
find_midgap([file])	Finds fermi level
find_total_energy([file])	Finds total energy
get_conduction_min(Band_scf, E_f[, thr, gap])
get_valence_max(Band_scf, E_f[, thr, gap])
obtain_atomic_positions(natoms[, file])	Returns atomic positions and species
obtain_bands(energy_range[, file, arr, type_c])	Returns total number of bands in energy_range provided
obtain_cell_parameters([file])	Returns cell parameters
read_scf(filename)	Reads the SCF file

Classes

PWProperties(file[, energy_range])

Encapsulates properties extracted from a Quantum ESPRESSO PW (Plane-Wave) calculation.

class EPWpy.QE.PW_util.PWProperties(file, energy_range=None)

Bases: object

Encapsulates properties extracted from a Quantum ESPRESSO PW (Plane-Wave) calculation.

This class provides access to key ground-state properties such as the band structure, Fermi level, atomic positions, and lattice vectors.

file

Path to the PW output file (typically SCF or NSCF).

Type:

str

energy_range

Energy range (in eV) for which to select bands for analysis.

Type:

float, optional

nbnd

Total number of bands in the calculation.

Type:

int

nbnd_energy

Number of bands within the specified energy range.

Type:

int

lattice_vec

3x3 array representing the lattice vectors from the PW calculation.

Type:

np.ndarray

fermi_level

Fermi level or the energy of the highest occupied band (in eV).

Type:

float

atomic_positions

Array of atomic positions in Cartesian coordinates.

Type:

np.ndarray

band_scf

SCF band structure array containing eigenvalues (and possibly occupations).

Type:

np.ndarray

property Structure: dict

property atomic_positions: None

property atomic_positions_relax: None

property efermi: None

property lattice_vec: None

property midgap: None

property nbnd: int

property nbnd_energy: int

pw_properties()

pw propetties

property species

property total_energy: None

EPWpy.QE.PW_util.band_scf(fname)

Returns bandstructure obtained from bands calculation

EPWpy.QE.PW_util.find_fermi(file='scf/scf.out')

Finds fermi level

EPWpy.QE.PW_util.find_midgap(file='scf/scf.out')

Finds fermi level

EPWpy.QE.PW_util.find_total_energy(file='scf/scf.out')

Finds total energy

EPWpy.QE.PW_util.get_conduction_min(Band_scf, E_f, thr=0.1, gap=10)

EPWpy.QE.PW_util.get_valence_max(Band_scf, E_f, thr=0.1, gap=1)

EPWpy.QE.PW_util.obtain_atomic_positions(natoms, file='nscf/nscf.out')

Returns atomic positions and species

EPWpy.QE.PW_util.obtain_bands(energy_range, file='nscf/nscf.out', arr=None, type_c=1)

Returns total number of bands in energy_range provided

EPWpy.QE.PW_util.obtain_cell_parameters(file='scf/relax.out')

Returns cell parameters

EPWpy.QE.PW_util.read_scf(filename)

Reads the SCF file