Fcc Ni DOS

INCAR

 SYSTEM = fcc Ni
 ISTART = 0 ; ICHARG=2
 ENCUT  =    270
 ISMEAR =   -5 
 LORBIT=11

 ISPIN=2
 MAGMOM = 1

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

POSCAR

fcc:
 3.53 
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

The bash-script plotdos invokes awk and gnuplot to get the DOS from the vasprun.xml file and plot it.

awk 'BEGIN{i=1} /dos>/,\
                /\/dos>/ \
                 {a[i]=$2 ; b[i]=$3 ; i=i+1} \
     END{for (j=12;j<i-5;j++) print a[j],b[j]}' vasprun.xml > dos.dat

ef=`awk '/efermi/ {print $3}' vasprun.xml`

cat >plotfile<<!
# set term postscript enhanced eps colour lw 2 "Helvetica" 20
# set output "optics.eps"
plot "dos.dat" using (\$1-$ef):(\$2) w lp
!

gnuplot -persist plotfile

rm dos.dat plotfile

Download

name.tgz

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