Cd Si: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
System = diamond Si | {{TAGBL|System}} = diamond Si | ||
ISTART = 0 ; ICHARG=2 | {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2 | ||
ENCUT = 240 | {{TAGBL|ENCUT}} = 240 | ||
ISMEAR = 0; SIGMA = 0.1 | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1 | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
Revision as of 14:01, 14 March 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
ENCUT, ICHARG, ISMEAR, ISTART, SYSTEM
Download
To the list of examples or to the main page