Fcc Si DOS

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Revision as of 13:48, 16 February 2017 by Karsai (talk | contribs)

Description: plot the DOS in fcc Si


System = fcc Si 
# ICHARG=11 #charge read file
ENCUT  =    240
ISMEAR = -5 #tetrahedron
LORBIT=11
k-points
 0
Monkhorst Pack
 21 21 21
 0  0  0
fcc Si:
 3.9
 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

Used INCAR Tags

ICHARG, ISMEAR, ENCUT, LORBIT, SYSTEM

Download

fccSidos.tgz


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