Fcc Ni DOS: Difference between revisions

Revision as of 10:39, 15 March 2017

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

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

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

To the list of examples or to the main page

@@ Line 1: / Line 1: @@
 *{{TAG|INCAR}}
-   SYSTEM = fcc Ni
-   ISTART = 0 ; ICHARG=2
+   {{TAGBL|SYSTEM}} = fcc Ni
-   ENCUT  =    270
+   {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}} = 2
-   ISMEAR =   -5
+   {{TAGBL|ENCUT}}  = 270
-   LORBIT=11
+   {{TAGBL|ISMEAR}} = -5
+   {{TAGBL|LORBIT}} = 11
-   ISPIN=2
-   MAGMOM = 1
+   {{TAGBL|ISPIN}}  = 2
+   {{TAGBL|MAGMOM}} = 1
 *{{TAG|KPOINTS}}
@@ Line 45: / Line 46: @@
 rm dos.dat plotfile
 </pre>
-  SYSTEM = fcc Ni
-  ISTART = 0 ; ICHARG=2
-  ENCUT  =    270
-  ISMEAR =   -5
-  LORBIT=11
-  ISPIN=2
-  MAGMOM = 1
-== Used INCAR Tags ==
-{{TAG|ENCUT}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}
 == Download ==