Fcc Si: Difference between revisions
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Description: | Description: | ||
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== Input == | |||
=== {{TAG|POSCAR}} === | |||
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 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|System}} = fcc Si | {{TAGBL|System}} = fcc Si | ||
{{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}} = 2 | {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}} = 2 | ||
| Line 8: | Line 21: | ||
{{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1 | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1 | ||
=== {{TAG|KPOINTS}} === | |||
k-points | k-points | ||
0 | 0 | ||
| Line 15: | Line 28: | ||
0 0 0 | 0 0 0 | ||
== Calculation | |||
* | *The bash-script <tt>loop.sh</tt> 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 | ||
<pre> | <pre> | ||
#! /bin/bash | #! /bin/bash | ||
Revision as of 15:06, 2 May 2017
Description:
Input
POSCAR
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
INCAR
System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1
KPOINTS
k-points 0 Monkhorst Pack 11 11 11 0 0 0
== Calculation
- 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
#! /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
Download
To the list of examples or to the main page