Elk Perperation#

  • Required files : elk.in, BANDLINES.OUT, EFERMI.OUT, LATTICE.OUT, BAND_S*_A*.OUT files

  • flag : code=’elk’

To obtain the required files for Elk, set the following tasks in elk.in:

tasks
0
22

Additionally, for spin colinear calculations set:

spinpol
.true.

A \(k\)-path can be specified in elk.in as follows:

! These are the vertices to be joined for the band structure plot
plot1d
6 40
0.0      0.0      0.0 : \Gamma
0.5      0.0      0.0 : X
0.5      0.5      0.0 : M
0.0      0.0      0.0 : \Gamma
0.5      0.5      0.5 : R
0.5      0.0      0.0 : X

First, complete the Elk calculation and then run PyProcar in the same directory as the Elk calculations were performed.