Fcc Ni: Difference between revisions
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== Task == | == Task == | ||
Lattice | Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni. | ||
== Input == | == Input == | ||
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{{TAGBL|ENCUT}} = 270 | {{TAGBL|ENCUT}} = 270 | ||
{{TAGBL|ISMEAR}} = 1 ; {{TAGBL|SIGMA}} = 0.2 | {{TAGBL|ISMEAR}} = 1 ; {{TAGBL|SIGMA}} = 0.2 | ||
{{TAGBL|LORBIT}}=11 | {{TAGBL|LORBIT}} = 11 | ||
{{TAGBL|ISPIN}} = 2 | |||
{{TAGBL|ISPIN}}=2 | |||
{{TAGBL|MAGMOM}} = 1 | {{TAGBL|MAGMOM}} = 1 | ||
*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|MAMOM}}=1. | |||
*Static calculation. | |||
=== {{TAG|KPOINTS}} === | === {{TAG|KPOINTS}} === | ||
| Line 33: | Line 38: | ||
11 11 11 | 11 11 11 | ||
0 0 0 | 0 0 0 | ||
*Equally spaced k mesh with 56 points in the IBZ. | |||
*Odd, <math>\Gamm</math>-centered mesh. | |||
== Calculation == | == Calculation == | ||
* | |||
*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: | *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: | ||
Revision as of 11:59, 10 May 2017
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
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 (MAMOM=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, Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle \Gamm} -centered mesh.
Calculation
- The bash-script loop.sh 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:
#! /bin/bash
BIN=/path/to/your/vasp/executable
rm WAVECAR SUMMARY.fcc
for i in 3.0 3.1 3.2 3.3 3.4 3.5 3.6 3.7 3.8 3.9 ; do
cat >POSCAR <<!
fcc:
$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
- With the bash-scripts dos.sh and band.sh compute the DOS and bandstructure of fcc Ni, respectively.
Mind: You will have to set the correct path to your VASP executable (i.e., BIN), and invoke VASP with the correct command (e.g., in the above: mpirun -np 2).
- To make a quick plot of SUMMARY.fcc try:
gnuplot gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp
Download
To the list of examples or to the main page