Fcc Ni DOS
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Task
Calculation of the DOS in fcc Ni.
Incar
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
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
Calculation
- 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
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