jarvis.io.qe.outputs

Module for analyzing QE outputs.

Module Contents

Classes

QEout

Module for parsing screen QE output files.

DataFileSchema

Module to parse data-file-schema.xml file.

ProjHamXml

Module to parse projham_K.xml.

Attributes

bohr_to_ang

hartree_to_ev

ryd_to_ev

jarvis.io.qe.outputs.bohr_to_ang = 0.529177249
jarvis.io.qe.outputs.hartree_to_ev = 27.2113839
jarvis.io.qe.outputs.ryd_to_ev
class jarvis.io.qe.outputs.QEout(lines=None, filename='qe.out')[source]

Bases: object

Module for parsing screen QE output files.

classmethod from_dict(self, d={})[source]

Construct from a dictionary.

to_dict(self)[source]

Convert class to a dictionary.

get_total_energy(self)[source]

Get total energy in Ry.

get_efermi(self)[source]

Get fermi energy in eV.

property job_done(self)

Check if job is completed.

get_band_enegies(self)[source]

Get band energies in eV.

class jarvis.io.qe.outputs.DataFileSchema(filename='', data={}, set_key=None)[source]

Bases: object

Module to parse data-file-schema.xml file.

xml_to_dict(self)[source]

Read XML file.

property final_energy(self)

Get final energy.

property num_atoms(self)

Get total number of atoms.

property energy_per_atom(self)

Get final energy per atom.

property final_energy_breakdown(self)

Get final energy.

property forces(self)

Get final forces.

property stress(self)

Get final stress.

property magnetization(self)

Get final magnetization.

property qe_version(self)

Get QE version number.

property is_spin_orbit(self)

Check if spin-orbit coupling in True.

property is_spin_polarized(self)

Check if spin-polarization coupling in True.

property initial_structure(self)

Get input atoms.

property final_structure(self)

Get final atoms.

property efermi(self)

Get Fermi energy.

property functional(self)

Get name of DFT functional.

property nelec(self)

Get number of electrons.

property nkpts(self)

Get number of electrons.

property nbands(self)

Get number of bands.

property indir_gap(self)

Get indirect bandgap.

bandstruct_eigvals(self, plot=False, filename='band.png')[source]

Get eigenvalues to plot bandstructure.

class jarvis.io.qe.outputs.ProjHamXml(filename='projham_K.xml', data=None)[source]

Bases: object

Module to parse projham_K.xml.

read(self)[source]

Read file.

get_crystal(self)[source]

Get crystal info.

get_tight_binding(self)[source]

Get tight_binding parameters.

calculate_eigenvalues(self, kpoint=None, kind=- 1)[source]

Calculate eigenvalues.

solve_ham(self, proj=None)[source]

Solve hamiltonian.

count_orbs(self)[source]

Count orbitals.

decide_projection(self, proj_atoms=None, proj_orbs=None)[source]

Decide projections.

dos(self, smearing=0.3, npts=500, proj_atoms=None, proj_orbs=None, do_proj=True)[source]

Get DOS.