PwUtils

This module contains some useful functions to perform computation with QuantumESPRESSO. The module can be loaded in the notebook in one of the following way

>>> from mppi import Utilities as U

>>> U.build_kpath

or to load directly some elements

>>> from mppi.Utilities import build_kpath

>>> build_kpath
mppi.Utilities.PwUtils.build_kpath(*kpoints, numstep=40)[source]

Build a list of kpoints to be passed to the set_kpoints methods of the PwInput for computing the band structure along a path.

Example

>>> build_kpath(L,G,X,K,G,numstep=30)
Parameters

  • kpoints – arguments that specify the high symmetry points along the k-path

  • numstep (int) – specifies the number of intermediate points used to build the path

Returns

list of kpoints as nedded by pw in the bands computation with tpiba_b option

Return type

list