Fcc Si DOS: Difference between revisions
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---- | ---- | ||
*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
System = fcc Si | {{TAGBL|System}} = fcc Si | ||
# ICHARG=11 #charge read file | # {{TAGBL|ICHARG}} = 11 #charge read file | ||
ENCUT = 240 | {{TAGBL|ENCUT}} = 240 | ||
ISMEAR = -5 #tetrahedron | {{TAGBL|ISMEAR}} = -5 #tetrahedron | ||
LORBIT=11 | {{TAGBL|LORBIT}} = 11 | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
| Line 44: | Line 44: | ||
rm dos.dat plotfile | rm dos.dat plotfile | ||
</pre> | </pre> | ||
== Download == | == Download == | ||
Revision as of 10:44, 15 March 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
Download
To the list of examples or to the main page