Extract orbitals from VASP: PROCAR file

extract_procar.sh

#!/bin/bash

#**************************************************************************************************#
#                                                                                                  #
#   Created on 06/05/2016 at 02:00 PM                                                              #
#   Author: Asif Iqbal Bhatti                                                                      #
#   Extracting site projected orbitals for a selected atom                                         #
#   Usage: Run the file in the directory where VASP files are located !!!                          #
#                                                                                                  #
#**************************************************************************************************#
#**************************************BACKGROUND***************************************************
#The LDOS, or local density of states, is the the density of state at a particular site of a crystal 
#with some asymetry. For example: A slab will have a different band structure on the surface than 
#in the bulk region.
#
#The PDOS is a projected density of states. In the context of VASP this means site-projected DOS, 
#where the information about the different contributions of the different orbitals is computed. 
#You then know which states (spd) contribute at which energy. Select the proper LORBIT 
#tag in the INCAR file (e.g. LORBIT=11) to get the spd decomposed DOSCAR file output.
#***************************************************************************************************
# MAIN PURPOSE OF THE SCRIPT
# This code extracts from PROCAR at which energy, particular atom [s, p and d] orbitals contributed.
#***************************************************************************************************
echo > *.dat
export POSCAR="POSCAR"
export PROCAR="PROCAR"
export OUTCAR="OUTCAR"

if [[ -e $PROCAR || -e $POSCAR || -e $OUTCAR ]];
     then
      echo "  **************************************************"
      echo "  Usage : Run only $0 before giving any arguments to select "
      echo "          which atom projections to write to a file and then run "  
      echo "          $0 atom_number orbital_type [s, p or d]" 	  
      echo "  POSCAR & PROCAR read  "
      echo "  Initializing ... "
      echo "  **************************************************"
    # Total number of atom types
    
      declare -a ATOM_TYPE=(`sed -n '7 p' $POSCAR`)
      export ATOM_TYPE_TOTAL=${#ATOM_TYPE[@]}
      
      # Total number of atoms
      ATOMS_TOTAL=0
      i=0
      while [[ "$i" -lt "$ATOM_TYPE_TOTAL" ]]
         do
             export iATOM_TYPE=${ATOM_TYPE[$i]}
             export ATOMS_TOTAL=`expr $ATOMS_TOTAL + $iATOM_TYPE`
             export i=`expr $i + 1`
         done
      # 
      # Atom labels
      declare -a ATOM_LABEL=(`grep "POTCAR:" $OUTCAR | head -$ATOM_TYPE_TOTAL | awk '{print $3}' | sed -e 's/_.*//g'`)
      export ATOM_LABEL_TOTAL=${#ATOM_LABEL[@]}
     
      # Print2Screen
      echo
      echo "  Number of Atom Types   :" $ATOM_TYPE_TOTAL
      echo "  Atom Type              :" ${ATOM_LABEL[@]}
      echo "  Atom Type Count        :" ${ATOM_TYPE[@]}
      echo "  Total Number of Atoms  :" $ATOMS_TOTAL
    
    if [ ! -z "$1" ]; # logical statemnet to check if the argument exist
        then
    #**********************************d-orbital***********************************************	  
        if [ "$2" == "d" ];
    	then  
             Anum=`cat $POSCAR | tail -n +9 | sed -n 1,"$ATOMS_TOTAL"p | wc -l`
             echo "  Verifying total number of coordinates in the POSCAR file $Anum "
    	     Acoord=`cat $POSCAR | tail -n +9 | sed -n 1,"$ATOMS_TOTAL"p | sed -n "$1"p`
    	     echo "  Selected Atom coordinates are ($Acoord)"
             
             cm=`grep -w "ion" $PROCAR | head -1 |  awk '{printf "%3s %7s %8s %8s %8s %8s %8s\n", $1, $6, $7, $8, $9, $10, $11}'`
             echo "$cm" > d_spinup.dat
             echo "$cm" > d_spindown.dat
             echo
             echo "  ---> Writing data to spinup.dat file"
             
             bu=`cat $PROCAR | grep "# of bands" | head -1 | awk '{printf "%d", $8}'`
             cat $PROCAR | tail -n +8 | sed '/^[ion,band,tot]/d' | sed '/^\s*$/d' | awk '{printf "%d %f %f %f %f %f %f\n", $1, $6, $7, $8, $9, $10, $11}' | grep "$1" | head -n $bu >> ".dsu"
             
             echo "  ---> Writing data to spindown.dat file"
             
             bd=`cat $PROCAR | grep "# of bands" | tail -1 | awk '{printf "%d", $8}'`   
             cat $PROCAR | tail -n +8 | sed '/^[ion,band,tot]/d' | sed '/^\s*$/d' | awk '{printf "%d %f %f %f %f %f %f\n", $1, $6, $7, $8, $9, $10, $11}' | grep "$1" | tail -n $bd >> ".dsd"
    	     i=1
             while [[ $i -le $bu ]];
                 do
    	             echo $i >> ".count"
                     i=$(bc <<< "$i + 1") 		
                 done
             cat .dsu | cut -d " " -f 2- > ".dsu_bak"
             paste ".count" ".dsu_bak" >>  d_spinup.dat
             cat .dsd | cut -d " " -f 2- > ".dsd_bak"
             paste ".count" ".dsd_bak" >>  d_spindown.dat 	
    	fi
    #**********************************p-orbital***********************************************	
    	if [ "$2" == "p" ];
    	then  
             Anum=`cat $POSCAR | tail -n +9 | sed -n 1,"$ATOMS_TOTAL"p | wc -l`
             echo "  Verifying total number of coordinates in the POSCAR file $Anum "
    	     Acoord=`cat $POSCAR | tail -n +9 | sed -n 1,"$ATOMS_TOTAL"p | sed -n "$1"p`
    	     echo "  Selected Atom coordinates are ($Acoord)"
             
             cm=`grep -w "ion" $PROCAR | head -1 |  awk '{printf "%3s %7s %8s %8s %8s\n", $1, $3, $4, $5, $11}'`
             echo "$cm" > p_spinup.dat
             echo "$cm" > p_spindown.dat
             echo
             echo "  ---> Writing data to spinup.dat file"
             
             bu=`cat $PROCAR | grep "# of bands" | head -1 | awk '{printf "%d", $8}'`
             cat $PROCAR | tail -n +8 | sed '/^[ion,band,tot]/d' | sed '/^\s*$/d' | awk '{printf "%d %f %f %f %f\n", $1, $3, $4, $5, $11}' | grep "$1" | head -n $bu >> ".psu"
             
             echo "  ---> Writing data to spindown.dat file"
             
             bd=`cat $PROCAR | grep "# of bands" | tail -1 | awk '{printf "%d", $8}'`   
             cat $PROCAR | tail -n +8 | sed '/^[ion,band,tot]/d' | sed '/^\s*$/d' |  awk '{printf "%d %f %f %f %f\n", $1, $3, $4, $5, $11}' | grep "$1" | tail -n $bd >> ".psd"
    	i=1
        while [[ $i -le $bu ]];
            do
    	        echo $i >> ".count"
                i=$(bc <<< "$i + 1") 		
            done
        cat .psu | cut -d " " -f 2- > ".psu_bak"
        paste ".count" ".psu_bak" >>  p_spinup.dat
        cat .psd | cut -d " " -f 2- > ".psd_bak"
        paste ".count" ".psd_bak" >>  p_spindown.dat  	 
    	fi
    #**********************************s-orbital***********************************************	
    	if [ "$2" == "s" ];
    	then  
             Anum=`cat $POSCAR | tail -n +9 | sed -n 1,"$ATOMS_TOTAL"p | wc -l`
             echo "  Verifying total number of coordinates in the POSCAR file $Anum "
    	     Acoord=`cat $POSCAR | tail -n +9 | sed -n 1,"$ATOMS_TOTAL"p | sed -n "$1"p`
    	     echo "  Selected Atom coordinates are ($Acoord)"
             
             cm=`grep -w "ion" $PROCAR | head -1 |  awk '{printf "%3s %7s %7s\n", $1, $2, $11}'`
             echo "$cm" > s_spinup.dat
             echo "$cm" > s_spindown.dat
             echo
             echo "  ---> Writing data to spinup.dat file"
             
             bu=`cat $PROCAR | grep "# of bands" | head -1 | awk '{printf "%d", $8}'`
             cat $PROCAR | tail -n +8 | sed '/^[ion,band,tot]/d' | sed '/^\s*$/d' | awk '{printf "%d %f %f\n", $1, $2, $11}' | grep "$1" | head -n $bu >> ".ssu"
             
             echo "  ---> Writing data to spindown.dat file"
             
             bd=`cat $PROCAR | grep "# of bands" | tail -1 | awk '{printf "%d", $8}'`   
             cat $PROCAR | tail -n +8 | sed '/^[ion,band,tot]/d' | sed '/^\s*$/d' | awk '{printf "%d %f %f\n", $1, $2, $11}' | grep "$1" | tail -n $bd >> ".ssd"
    	i=1
        while [[ $i -le $bu ]];
            do
    	        echo $i >> ".count"
                i=$(bc <<< "$i + 1") 		
            done
        cat .ssu | cut -d " " -f 2- > ".ssu_bak"
        paste ".count" ".ssu_bak" >>  s_spinup.dat
        cat .ssd | cut -d " " -f 2- > ".ssd_bak"
        paste ".count" ".ssd_bak" >>  s_spindown.dat  	 
    	fi	
    fi
else
      echo "  Enter atoms number to project on the d-orbitals"
      echo "  Usage : $0 atom_number orbital_type [s, p or d]"
      echo "  ERROR : PROCAR || POSCAR || Atom number missing"
      echo
      exit
fi
rm -f .d* .s* .p* .count	

Hello ,
I want to make band structure from PROCAR file in VASP .
I need a script for band structure from PROCAR.
I already used extract_procar.sh this script and I got *.dat file .
Q. What can I do now? to get the band structure with s p d orbitals.
Thanks in advance .