Fcc Ni DOS: Difference between revisions

Revision as of 14:05, 16 February 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

 SYSTEM = fcc Ni
 ISTART = 0 ; ICHARG=2
 ENCUT  =    270
 ISMEAR =   -5 
 LORBIT=11

 ISPIN=2
 MAGMOM = 1

Used INCAR Tags

ENCUT, ICHARG, ISMEAR, ISPIN, ISTART, LORBIT, MAGMOM, SYSTEM

Download

2_8_fccNi_dos.tgz

To the list of examples or to the main page

@@ Line 1: / Line 1: @@
-*INCAR
+*{{TAG|INCAR}}
    SYSTEM = fcc Ni
    ISTART = 0 ; ICHARG=2
@@ Line 9: / Line 9: @@
    MAGMOM = 1
-*KPOINTS
+*{{TAG|KPOINTS}}
   k-points
@@ Line 16: / Line 16: @@
   0  0
-*POSCAR
+*{{TAG|POSCAR}}
   fcc:
 .53
@@ Line 45: / Line 45: @@
 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 ==
 [http://www.vasp.at/vasp-workshop/examples/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]]