Fcc Si: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
System = fcc Si | {{TAGBL|System}} = fcc Si | ||
ISTART = 0 ; ICHARG=2 | {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}} = 2 | ||
ENCUT | {{TAGBL|ENCUT}} = 240 | ||
ISMEAR = 0; SIGMA = 0.1 | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1 | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
| Line 53: | Line 53: | ||
gnuplot | gnuplot | ||
gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp | gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp | ||
== Download == | == Download == | ||
Revision as of 10:42, 15 March 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
Download
To the list of examples or to the main page