Cd Si: Difference between revisions
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---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
System = diamond Si | System = diamond 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}} | ||
cubic diamond | cubic diamond | ||
5.5 | 5.5 | ||
| Line 55: | Line 55: | ||
gnuplot | gnuplot | ||
gnuplot> plot "SUMMARY.dia" using ($1):($4) w lp | gnuplot> plot "SUMMARY.dia" using ($1):($4) w lp | ||
== Used INCAR Tags == | |||
{{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ENCUT}}, {{TAG|LORBIT}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/diamondSi.tgz diamondSi.tgz] | [http://www.vasp.at/vasp-workshop/examples/diamondSi.tgz diamondSi.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 13:51, 16 February 2017
Description: the bash-script loop.sh runs Si in the cubic diamond (cd) structure at several different lattice constants (5.1-5.7 Å) and collects free energy versus lattice constant into the file SUMMARY.dia
System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1
k-points 0 Monkhorst Pack 11 11 11 0 0 0
cubic diamond 5.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 2 Direct -0.125 -0.125 -0.125 0.125 0.125 0.125
- And a simple bash-script to loop over several lattice constants: loop.sh
#! /bin/bash
BIN=/path/to/your/vasp/executable
rm WAVECAR SUMMARY.dia
for i in 5.1 5.2 5.3 5.4 5.5 5.6 5.7 ; do
cat >POSCAR <<!
cubic diamond
$i
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
2
Direct
-0.125 -0.125 -0.125
0.125 0.125 0.125
!
echo "a= $i" ; mpirun -n 2 $BIN
E=`awk '/F=/ {print $0}' OSZICAR` ; echo $i $E >>SUMMARY.dia
done
cat SUMMARY.dia
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.dia try:
gnuplot gnuplot> plot "SUMMARY.dia" using ($1):($4) w lp
Used INCAR Tags
ICHARG, ISMEAR, ENCUT, LORBIT, SYSTEM
Download
To the list of examples or to the main page