https://github.com/romerogroup/pyprocar
Tip revision: 990476474be11bd26145cf70f7425ab5d835edf7 authored by Uthpala Herath on 28 February 2020, 18:33:57 UTC
Added option to convert k-points between reduced and cartesian when OUTCAR is supplied.
Added option to convert k-points between reduced and cartesian when OUTCAR is supplied.
Tip revision: 9904764
kmesh.rst
.. _labelkmesh:
k-mesh generator
================
This utility can be used to generate a 2D :math:`k`-mesh centered at a given :math:`k`-point and in a given :math:`k`-plane. This is particularly useful in computing 2D spin-textures and plotting 2D Fermi-surfaces. For example, the following command creates a 2D :math:`k_{x}`-:math:`k_{y}` -mesh centered at the :math:`\Gamma` point (:math:`k_{z}= 0`) ranging from coordinates (-0.5, -0.5, 0.0) to (0.5, 0.5, 0.0) with 5 grids in the x direction and 7 grids in the y direction:
General format::
pyprocar.generate2dkmesh(x1,y1,x2,y2,z,num_grids_x,num_grids_y)
Usage::
pyprocar.generate2dkmesh(-0.5,-0.5,0.5,0.5,0,5,7)
This information is automatically written to a KPOINTS file.
.. automodule:: pyprocar.scriptKmesh2D
:members: