dos.sh

#!/bin/bash

### IMPORTANT ###
# Edit as required

### INSTRUCTIONS ###
# This script makes new directory "dos" and runs static calculation, density of states data extraction
# Run this script using: bash dos.sh
# You can edit INCAR and KPOINTS as required inside the script by manually editing

echo "-----------------------------------------------------------------------------------------------"

cd .. #Go to upper directory
mkdir dos #Make new directory 'dos'
cd dos #Enter directory 'dos'
cp -r ../relax/* ./ #Copy all files from 'relax' directory into current directory

### Creating INCAR File ###
cp INCAR INCAR.r #Copy INCAR as INCAR.r for backup

sed -n '1,/^$/p' INCAR.r > INCAR
#cp INCAR INCAR.st
cat <<EOF >> INCAR
Static Calculation
ISMEAR =  0            (gaussian smearing method)
SIGMA  =  0.05         (please check the width of the smearing)
LORBIT =  11           (PAW radii for projected DOS)
NEDOS  =  2001         (DOSCAR points)
NELM   =  60           (Max electronic SCF steps)
EDIFF  =  1E-08        (SCF energy convergence, in eV)
EOF

#### Runing VASP ####
nohup mpirun -np $(grep -c ^processor /proc/cpuinfo) vasp

#### Generate DOS data ####
echo  -e  "111\n1\n"  |  vaspkit

elements=$(awk 'NR==6 {for (i=1; i<=NF; i++) print $i}' POSCAR | sort | uniq)
# Loop through each element
for element in $elements; do
    echo -e "115\n${element}\ns\n${element}\np\n${element}\nd\n" | vaspkit
    if [ -f PDOS_USER.dat ]; then
        cp PDOS_USER.dat "${element}.dat"
    else
        echo "PDOS_USER.dat not found for ${element}!"
    fi
done
rm -f PDOS_USER.dat

cd ../_scripts