Editing 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 Roald Hoffmann (Nobel Laureate): '''Solids and surfaces: A chemist's view of bonding in extended structures'''.  

Besides, this script will allow you to generate automatically Gamma-centered k-point meshes. Put it 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