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.

property job_done

Check if job is completed.

classmethod from_dict(d={})[source]

Construct from a dictionary.

to_dict()[source]

Convert class to a dictionary.

get_total_energy()[source]

Get total energy in Ry.

get_efermi()[source]

Get fermi energy in eV.

get_band_enegies()[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.

property final_energy

Get final energy.

property num_atoms

Get total number of atoms.

property energy_per_atom

Get final energy per atom.

property final_energy_breakdown

Get final energy.

property forces

Get final forces.

property stress

Get final stress.

property magnetization

Get final magnetization.

property qe_version

Get QE version number.

property is_spin_orbit

Check if spin-orbit coupling in True.

property is_spin_polarized

Check if spin-polarization coupling in True.

property initial_structure

Get input atoms.

property final_structure

Get final atoms.

property efermi

Get Fermi energy.

property functional

Get name of DFT functional.

property nelec

Get number of electrons.

property nkpts

Get number of electrons.

property nbands

Get number of bands.

property indir_gap

Get indirect bandgap.

xml_to_dict()[source]

Read XML file.

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

Get eigenvalues to plot bandstructure.

dos(smearing=0.2, plot=False, filename='dos.png')[source]

Density of states.

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

Bases: object

Module to parse projham_K.xml.

read()[source]

Read file.

get_crystal()[source]

Get crystal info.

get_tight_binding()[source]

Get tight_binding parameters.

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

Calculate eigenvalues.

solve_ham(proj=None)[source]

Solve hamiltonian.

count_orbs()[source]

Count orbitals.

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

Decide projections.

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

Get DOS.