jarvis.io.qe.outputs¶

Module for analyzing QE outputs.

Attributes¶

`bohr_to_ang`
`hartree_to_ev`
`ryd_to_ev`

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.

Module Contents¶

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 = 13.60569195¶

class jarvis.io.qe.outputs.QEout(lines=None, filename='qe.out')[source]¶

Bases: object

Module for parsing screen QE output files.

filename = 'qe.out'¶

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.

property job_done¶: Check if job is completed.

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.

filename = ''¶

data¶

set_key = None¶

xml_to_dict()[source]¶: Read 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.

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.

filename = 'projham_K.xml'¶

data = None¶

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.