Fcc Si: Difference between revisions
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cat SUMMARY.fcc | cat SUMMARY.fcc | ||
'''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>). | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/name.tgz name.tgz] | [http://www.vasp.at/vasp-workshop/examples/name.tgz name.tgz] | ||
Revision as of 16:16, 4 June 2012
- 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).
Download
To the list of examples or to the main page