Fcc Si DOS: Difference between revisions
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Description: plot the DOS in fcc Si | Description: plot the DOS in fcc Si | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
System = fcc Si | System = fcc Si | ||
# ICHARG=11 #charge read file | # ICHARG=11 #charge read file | ||
| Line 8: | Line 8: | ||
LORBIT=11 | LORBIT=11 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 15: | Line 15: | ||
0 0 0 | 0 0 0 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
fcc Si: | fcc Si: | ||
3.9 | 3.9 | ||
| Line 44: | Line 44: | ||
rm dos.dat plotfile | rm dos.dat plotfile | ||
</pre> | </pre> | ||
== Used INCAR Tags == | |||
{{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ENCUT}}, {{TAG|LORBIT}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/fccSidos.tgz fccSidos.tgz] | [http://www.vasp.at/vasp-workshop/examples/fccSidos.tgz fccSidos.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 13:48, 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
ICHARG, ISMEAR, ENCUT, LORBIT, SYSTEM
Download
To the list of examples or to the main page