Fcc Si DOS: Difference between revisions
No edit summary |
|||
| Line 46: | Line 46: | ||
== Used INCAR Tags == | == Used INCAR Tags == | ||
{{TAG| | {{TAG|ENCUT}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|LORBIT}}, {{TAG|SYSTEM}} | ||
== Download == | == Download == | ||
Revision as of 13:53, 16 February 2017
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
ENCUT, ICHARG, ISMEAR, LORBIT, SYSTEM
Download
To the list of examples or to the main page