Fcc Ni: Difference between revisions

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Description: fcc Ni (a spinpolarized metal). The bash-script <tt>loop.sh</tt> runs fcc Ni at several different lattice constants (3.0-3.9 Å) and collects free energy versus lattice constant into the file SUMMARY.fcc
{{Template:Bulk_systems - Tutorial}}
With the bash-scripts <tt>dos.sh</tt> and <tt>band.sh</tt> compute the DOS and bandstructure of fcc Ni, respectively.


----
== Task ==
*{{TAG|INCAR}}
 
  SYSTEM = fcc Ni
Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni.
  ISTART = 0 ; ICHARG=2
  ENCUT  =    270
  ISMEAR =    1  ; SIGMA = 0.2
  LORBIT=11
  ISPIN=2
  MAGMOM = 1


*{{TAG|KPOINTS}}
== Input ==
k-points
  0
Monkhorst Pack
  11 11 11
  0  0  0


*{{TAG|POSCAR}}
=== {{TAG|POSCAR}} ===
  fcc:
  fcc:
   3.53  
   3.53  
Line 30: Line 17:
  0 0 0
  0 0 0


*And a simple bash-script to loop over several lattice constants: loop.sh
=== {{TAG|INCAR}} ===
<pre>
  {{TAGBL|SYSTEM}} = fcc Ni
#! /bin/bash
  {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2
BIN=/path/to/your/vasp/executable
   {{TAGBL|ENCUT}} =    270
rm WAVECAR SUMMARY.fcc
  {{TAGBL|ISMEAR}} =    1 ; {{TAGBL|SIGMA}} = 0.2
for i in 3.0 3.1 3.2 3.3 3.4 3.5 3.6 3.7 3.8 3.9 ; do
  {{TAGBL|LORBIT}} = 11
cat >POSCAR <<!
   {{TAGBL|ISPIN}} = 2
fcc:
  {{TAGBL|MAGMOM}} = 1
   $i
  0.5 0.5 0.0
  0.0 0.5 0.5
0.5 0.0 0.5
   1
cartesian
0 0 0
!
echo "a= $i" ; mpirun -n 2 $BIN
E=`awk '/F=/ {print $0}' OSZICAR` ; echo $i $E  >>SUMMARY.fcc
done
cat SUMMARY.fcc
</pre>


'''Mind''': You will have to set the correct path to your VASP executable (i.e., <tt>BIN</tt>), and invoke VASP with the correct command (e.g., in the above: <tt>mpirun -np 2</tt>).
*Initial charge-density from overlapping atoms in starting job.
*Default energy cutoff of 270 eV used ({{TAG|ENCUT}}=270).
*MP smearing used since we have a metal.
*Spin-polarized calculation {{TAG|ISPIN}}=2, initial moments of 1 ({{TAG|MAGMOM}}=1).
*Static calculation.


*To make a quick plot of SUMMARY.fcc try:
=== {{TAG|KPOINTS}} ===
k-points
  0
Monkhorst Pack
  11 11 11
  0  0  0


gnuplot
*Equally spaced k mesh with 56 points in the IBZ.
gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp
*Odd, <math>\Gamma</math>-centered mesh.


== Used INCAR Tags ==
== Calculation ==
{{TAG|ENCUT}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 
*The calculations are carried out in analogy to {{TAG|cd Si}}. Please follow the instructions in that example.
 
*Here is a sample output of the results:
[[File:Fig Ni 1.png|800px]]


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/fccNi.tgz fccNi.tgz]
[[Media:FccNi.tgz| fccNi.tgz]]
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
{{Template:Bulk_systems}}


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

Latest revision as of 13:22, 14 November 2019

Task

Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni.

Input

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 =    1  ; SIGMA = 0.2
  LORBIT = 11
  ISPIN = 2
  MAGMOM = 1
  • Initial charge-density from overlapping atoms in starting job.
  • Default energy cutoff of 270 eV used (ENCUT=270).
  • MP smearing used since we have a metal.
  • Spin-polarized calculation ISPIN=2, initial moments of 1 (MAGMOM=1).
  • Static calculation.

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0
  • Equally spaced k mesh with 56 points in the IBZ.
  • Odd, -centered mesh.

Calculation

  • The calculations are carried out in analogy to cd Si. Please follow the instructions in that example.
  • Here is a sample output of the results:

Download

fccNi.tgz