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.
the same irreducible k-points when setting different KPOINTS?
Moderators: Global Moderator, Moderator
the same irreducible k-points when setting different KPOINTS?
Last edited by linglin on Fri Sep 12, 2008 2:37 am, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
the same irreducible k-points when setting different KPOINTS?
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).
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.
the same irreducible k-points when setting different KPOINTS?
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.