Cd Si: Difference between revisions
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{{Template:Bulk_systems}} | {{Template:Bulk_systems}} | ||
Description: | Description: | ||
---- | ---- | ||
== Task == | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
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 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|System}} = diamond Si | {{TAGBL|System}} = diamond Si | ||
{{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2 | {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2 | ||
| Line 10: | Line 26: | ||
{{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1 | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1 | ||
=== {{TAG|KPOINTS}} === | |||
k-points | k-points | ||
0 | 0 | ||
| Line 17: | Line 33: | ||
0 0 0 | 0 0 0 | ||
* | == Calculation == | ||
*The bash-script <tt>loop.sh</tt> 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: | |||
<pre> | <pre> | ||
#! /bin/bash | #! /bin/bash | ||
Revision as of 06:52, 3 May 2017
Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials
Description:
Task
Input
POSCAR
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
INCAR
System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1
KPOINTS
k-points 0 Monkhorst Pack 11 11 11 0 0 0
Calculation
- 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:
#! /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
Download
To the list of examples or to the main page