Cd Si: Difference between revisions

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{{Template:Bulk_systems}}
{{Template:Bulk_systems}}


Description: 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
Description:  


----
----
*{{TAG|INCAR}}
== 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}}
=== {{TAG|KPOINTS}} ===
  k-points
  k-points
   0
   0
Line 17: Line 33:
   0  0  0
   0  0  0


*{{TAG|POSCAR}}
== Calculation ==
cubic diamond
 
    5.5
*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:
  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
<pre>
<pre>
#! /bin/bash
#! /bin/bash

Revision as of 06:52, 3 May 2017

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

diamondSi.tgz


To the list of examples or to the main page