Fcc Si: Difference between revisions
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---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
System = fcc Si | System = fcc Si | ||
ISTART = 0 ; ICHARG=2 | ISTART = 0 ; ICHARG=2 | ||
| Line 8: | Line 8: | ||
ISMEAR = 0; SIGMA = 0.1 | ISMEAR = 0; SIGMA = 0.1 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 15: | Line 15: | ||
0 0 0 | 0 0 0 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
fcc Si: | fcc Si: | ||
3.9 | 3.9 | ||
| Line 53: | Line 53: | ||
gnuplot | gnuplot | ||
gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp | gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp | ||
== Used INCAR Tags == | |||
{{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|ENCUT}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.tgz] | [http://www.vasp.at/vasp-workshop/examples/fccSi.tgz fccSi.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 13:47, 16 February 2017
Description: the bash-script loop.sh runs fcc Si at several different lattice constants (3.5-4.3 Å) and collects free energy versus lattice constant into the file SUMMARY.fcc
System = fcc Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1
k-points 0 Monkhorst Pack 11 11 11 0 0 0
fcc Si: 3.9 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 3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3 ; 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 -np 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
ICHARG, ISMEAR, ISTART, ENCUT, SIGMA, SYSTEM
Download
To the list of examples or to the main page