the same irreducible k-points when setting different KPOINTS?

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linglin

the same irreducible k-points when setting different KPOINTS?

#1 Post by linglin » Fri Sep 12, 2008 2:37 am

When I do a KPOINTS testing, I use the shell programme as follow:

#!/bin/sh
rm WAVECAR
for i in 5 7 9 11 13 15
do
cat > KOPINTS <<!
k-points
0
gamma
$i $i $i
0 0 0
!
echo "k mesh=$i*$i*$i"; time vasp
E=`grep 'TOTEN' OUTCAR | tail -1 | awk '{printf "%12.6f \n",$5}'`
KP=`grep 'irreducible' OUTCAR | tail -1 | awk '{printf "%5i \n", $2}'`
echo $i $KP $E >>comment
done
And this is my INCAR:

ISTART=0;ICHARG=2

ISPIN=2

ENCUT=700
PREC=Accurate

#IBRION=-1

ISMEAR=0
SIGMA=0.1

(This is a monoclinic structure.)
But I get the total same result at every cycle. (The same k-points, the same energe and the same OUTCAR!)
I'm wondering why the denser k-mesh didn't produce more k-points?

Thx.
Last edited by linglin on Fri Sep 12, 2008 2:37 am, edited 1 time in total.

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the same irreducible k-points when setting different KPOINTS?

#2 Post by admin » Fri Sep 12, 2008 11:44 am

dear colleague, I think the error is due to a spelling error in your script:
you plug the meshes into a file KOPINTS (not KPOINTS), which is of course never used. so you repeat your vasp run with the unmodified KPOINTS file you had at the beginning (before even entering the doloop).
Last edited by admin on Fri Sep 12, 2008 11:44 am, edited 1 time in total.

linglin

the same irreducible k-points when setting different KPOINTS?

#3 Post by linglin » Fri Sep 12, 2008 12:16 pm

I'm so sorry for this so stupid mistake.
Last edited by linglin on Fri Sep 12, 2008 12:16 pm, edited 1 time in total.

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