Fcc Ni: Difference between revisions
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| Line 3: | Line 3: | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
SYSTEM = fcc Ni | SYSTEM = fcc Ni | ||
ISTART = 0 ; ICHARG=2 | ISTART = 0 ; ICHARG=2 | ||
| Line 13: | Line 13: | ||
MAGMOM = 1 | MAGMOM = 1 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 20: | Line 20: | ||
0 0 0 | 0 0 0 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
fcc: | fcc: | ||
3.53 | 3.53 | ||
| Line 58: | Line 58: | ||
gnuplot | gnuplot | ||
gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp | gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp | ||
== Used INCAR Tags == | |||
{{TAG|ENCUT}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/fccNi.tgz fccNi.tgz] | [http://www.vasp.at/vasp-workshop/examples/fccNi.tgz fccNi.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 14:04, 16 February 2017
Description: fcc Ni (a spinpolarized metal). 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 With the bash-scripts dos.sh and band.sh compute the DOS and bandstructure of fcc Ni, respectively.
SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT=11 ISPIN=2 MAGMOM = 1
k-points 0 Monkhorst Pack 11 11 11 0 0 0
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
- And a simple bash-script to loop over several lattice constants: loop.sh
#! /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
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
Used INCAR Tags
ENCUT, ICHARG, ISMEAR, ISPIN, ISTART, LORBIT, MAGMOM, SIGMA, SYSTEM
Download
To the list of examples or to the main page