jarvis.io.qe.outputs
¶
Module for analyzing QE outputs.
Module Contents¶
Classes¶
Module for parsing screen QE output files. |
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Module to parse data-file-schema.xml file. |
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Module to parse projham_K.xml. |
Attributes¶
- 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.
- 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.