My Community

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.

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).

I'm so sorry for this so stupid mistake.