Fcc Ni DOS: Difference between revisions

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

Download

2_8_fccNi_dos.tgz

@@ Line 1: / Line 1: @@
-*INCAR
+{{Template:Bulk_systems}}
-  SYSTEM = fcc Ni
-  ISTART = 0 ; ICHARG=2
-  ENCUT  =    270
-  ISMEAR =   -5
-  LORBIT=11
-  ISPIN=2
-  MAGMOM = 1
-*KPOINTS
+== Task ==
- k-points
+Calculation of the DOS in fcc Ni.
- Monkhorst Pack
-11 11
+== Incar ==
-  0  0
-*POSCAR
+=== {{TAG|POSCAR}} ===
   fcc:
 .53
@@ Line 25: / Line 16: @@
   cartesian
 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
+ Monkhorst Pack
+11 11
+  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.
@@ Line 47: / Line 59: @@
 == 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]]