Fcc Ni DOS: Difference between revisions
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{{Template:Bulk_systems}} | |||
== Task == | |||
Calculation of the DOS in fcc Ni. | |||
== Incar == | |||
=== {{TAG|POSCAR}} === | |||
fcc: | fcc: | ||
3.53 | 3.53 | ||
| Line 25: | Line 16: | ||
cartesian | cartesian | ||
0 0 0 | 0 0 0 | ||
=== {{TAG|INCAR}} === | |||
{{TAGBL|SYSTEM}} = fcc Ni | |||
{{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}} = 2 | |||
{{TAGBL|ENCUT}} = 270 | |||
{{TAGBL|ISMEAR}} = -5 | |||
{{TAGBL|LORBIT}} = 11 | |||
{{TAGBL|ISPIN}} = 2 | |||
{{TAGBL|MAGMOM}} = 1 | |||
=== {{TAG|KPOINTS}} === | |||
k-points | |||
0 | |||
Monkhorst Pack | |||
11 11 11 | |||
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. | ||
| Line 47: | Line 59: | ||
== Download == | == Download == | ||
[ | [[Media:2_8_fccNi_dos.tgz| 2_8_fccNi_dos.tgz]] | ||
---- | ---- | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 13:23, 14 November 2019
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
Task
Calculation of the DOS in fcc Ni.
Incar
POSCAR
fcc: 3.53 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 Ni ISTART = 0 ; ICHARG = 2 ENCUT = 270 ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1
KPOINTS
k-points 0 Monkhorst Pack 11 11 11 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