Fcc Si: Difference between revisions
Vaspmaster (talk | contribs) No edit summary |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 26: | Line 26: | ||
*And a simple bash-script to loop over several lattice constants: loop.sh | *And a simple bash-script to loop over several lattice constants: loop.sh | ||
<pre> | |||
#! /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 | |||
</pre> | |||
'''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 16:38, 4 June 2012
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
- 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
- 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
- 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