Fcc Si

• 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

Download

name.tgz

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