Fcc Ni DOS: Difference between revisions

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*{{TAG|INCAR}}
{{Template:Bulk_systems}}
 
== Task ==
 
Calculation of the DOS in fcc Ni.
 
== Incar ==
 
=== {{TAG|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
 
 
=== {{TAG|INCAR}} ===


   {{TAGBL|SYSTEM}} = fcc Ni
   {{TAGBL|SYSTEM}} = fcc Ni
Line 10: Line 29:
   {{TAGBL|MAGMOM}} = 1
   {{TAGBL|MAGMOM}} = 1


*{{TAG|KPOINTS}}
=== {{TAG|KPOINTS}} ===
  k-points
  k-points
   0
   0
Line 17: Line 36:
   0  0  0
   0  0  0


*{{TAG|POSCAR}}
== Calculation ==
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 <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 48: Line 59:


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/2_8_fccNi_dos.tgz 2_8_fccNi_dos.tgz]
[[Media:2_8_fccNi_dos.tgz| 2_8_fccNi_dos.tgz]]
----
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 13:23, 14 November 2019

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

Download

2_8_fccNi_dos.tgz