Fcc Ni DOS: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
SYSTEM = fcc Ni | |||
ISTART = 0 ; ICHARG=2 | {{TAGBL|SYSTEM}} = fcc Ni | ||
ENCUT = | {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}} = 2 | ||
ISMEAR = | {{TAGBL|ENCUT}} = 270 | ||
LORBIT=11 | {{TAGBL|ISMEAR}} = -5 | ||
{{TAGBL|LORBIT}} = 11 | |||
ISPIN=2 | |||
MAGMOM = 1 | {{TAGBL|ISPIN}} = 2 | ||
{{TAGBL|MAGMOM}} = 1 | |||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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rm dos.dat plotfile | rm dos.dat plotfile | ||
</pre> | </pre> | ||
== Download == | == Download == | ||
Revision as of 10:39, 15 March 2017
SYSTEM = fcc Ni ISTART = 0 ; ICHARG = 2 ENCUT = 270 ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1
k-points 0 Monkhorst Pack 11 11 11 0 0 0
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
- 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