Fcc Si DOS: Difference between revisions
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Description: plot the DOS in fcc Si | Description: plot the DOS in fcc Si | ||
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== Task == | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
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 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|System}} = fcc Si | {{TAGBL|System}} = fcc Si | ||
# {{TAGBL|ICHARG}} = 11 #charge read file | # {{TAGBL|ICHARG}} = 11 #charge read file | ||
| Line 10: | Line 25: | ||
{{TAGBL|LORBIT}} = 11 | {{TAGBL|LORBIT}} = 11 | ||
=== {{TAG|KPOINTS}} === | |||
k-points | k-points | ||
0 | 0 | ||
| Line 17: | Line 32: | ||
0 0 0 | 0 0 0 | ||
== Calculation == | |||
*The bash-script <tt>plotdos</tt> invokes ''awk'' and ''gnuplot'' to get the DOS from the {{FILE|vasprun.xml}} file and plot it. | *The bash-script <tt>plotdos</tt> invokes ''awk'' and ''gnuplot'' to get the DOS from the {{FILE|vasprun.xml}} file and plot it. | ||
Revision as of 15:14, 2 May 2017
Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials
Description: plot the DOS in fcc Si
Task
Input
POSCAR
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
INCAR
System = fcc Si # ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = -5 #tetrahedron LORBIT = 11
KPOINTS
k-points 0 Monkhorst Pack 21 21 21 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
To the list of examples or to the main page