jarvis.tasks.qe.converg

Module to converge K-points and Cutoff.

Module Contents

Functions

converg_kpoints([atoms, length, encut, ecutrho, tol, ...])	Converge k-points for a material.
converg_cutoff([atoms, length, encut, ecutrho, tol, ...])	Converge cutoff for a material.

Attributes

sleep
atoms

jarvis.tasks.qe.converg.sleep = 5

jarvis.tasks.qe.converg.converg_kpoints(atoms=None, length=0, encut=40, ecutrho=250, tol=0.001, increment=5, qe_cmd='/cluster/deb9/bin/mpirun -n 16 /cluster/bin/pw.x', psp_dir=None, url=None, psp_temp_name=None)

Converge k-points for a material.

jarvis.tasks.qe.converg.converg_cutoff(atoms=None, length=10, encut=40, ecutrho=250, tol=0.001, increment=5, psp_dir=None, url=None, psp_temp_name=None, qe_cmd='/cluster/deb9/bin/mpirun -n 16 /cluster/bin/pw.x')

Converge cutoff for a material.

jarvis.tasks.qe.converg.atoms