Fcc Ni: Difference between revisions
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== Task == | |||
- | Lattice constant optimization in (spin-polarized) fcc Ni. | ||
== Input == | |||
=== {{TAG|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 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|SYSTEM}} = fcc Ni | {{TAGBL|SYSTEM}} = fcc Ni | ||
{{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2 | {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2 | ||
| Line 15: | Line 27: | ||
{{TAGBL|MAGMOM}} = 1 | {{TAGBL|MAGMOM}} = 1 | ||
=== {{TAG|KPOINTS}} === | |||
k-points | k-points | ||
0 | 0 | ||
| Line 22: | Line 34: | ||
0 0 0 | 0 0 0 | ||
== 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: | ||
<pre> | <pre> | ||
#! /bin/bash | #! /bin/bash | ||
| Line 53: | Line 58: | ||
cat SUMMARY.fcc | cat SUMMARY.fcc | ||
</pre> | </pre> | ||
*With the bash-scripts <tt>dos.sh</tt> and <tt>band.sh</tt> compute the DOS and bandstructure of fcc Ni, respectively. | |||
'''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>). | '''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>). | ||
Revision as of 07:00, 3 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 constant optimization 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
KPOINTS
k-points 0 Monkhorst Pack 11 11 11 0 0 0
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