Kpoints

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The k-points concept is explained in the book of Sholl&Steckel: Density functional theory : a practical introduction.

For a deeper view, please refer to the classic book of Ashcroft&Mermin: Solid state physics.

Those with a Chemistry background would benefit in reading the book of the Nobel Laureate Roald Hoffmann: Solids and surfaces: A chemist's viow of bonding in extended structures.

This program will allow you to generate automatically Gamma-centered k-point meshes. Put this script in your ~/bin folder and make it executable (chmod +x kpggen).

Recommended name: kpggen

#!/bin/bash 

##########################################
# Rodrigo García-Muelas @ iciq-Tgn       #
# Jan 10, 2013                           #
# For automatic generation of Γ-centered #
# Monkhorst-Pack grid of KPOINTS         #
##########################################

# Input ##################################   
# 1 2 3 # number of divisions            #
# 4     # title of first line (optional) #
##########################################

if [ -z $4 ] ; then  # If title if empty

cat >KPOINTS<<!
K-POINTS
 0
Gamma
  $1 $2 $3
  0 0 0
!

else                 # If title if specified

cat >KPOINTS<<!
$4
 0
Gamma
  $1 $2 $3
  0 0 0 
!

fi