nb of KPONITS

[pmignon]

Dear,m
I had a problem with using the vasp_vtst code ... I got an error message when I perform a NEB calculation with 2 kpoints. I want to compute a TS geometry using NEB and I already optimized my initial and final states with 2 kpoints. Should I use only one KPOINTS (Gamma) to compute the TS structure ?
Thank you,
Pierre.

[graeme]

I don't see how this can be related to the vtstcode. Are you running the correct binary (a non-gamma point version)? Does the error message give some clue about what is going wrong?

[pmignon]

Dear,

I have just run a test with only one image to show you the output. I had the same with four or three images.
In the OUTCAR I got:


Subroutine IBZKPT returns following result:
===========================================

Found 2 irreducible k-points:

Following reciprocal coordinates:
Coordinates Weight
0.250000 0.250000 0.000000 2.000000
-0.250000 0.250000 0.000000 2.000000

Following cartesian coordinates:
Coordinates Weight
0.028050 0.024340 -0.000233 2.000000
-0.028251 0.024577 -0.000038 2.000000


-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| You are using the Gamma-point only version with more than one k-point |
| or some other non Gamma k-point ) |
| |
-----------------------------------------------------------------------------

In the job.out I got:
running on 1 nodes
each image running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.21 13Feb03 gamma-only
01/POSCAR found : 6 types and 147 ions
LDA part: xc-table for Pade appr. of Perdew
00/POSCAR found : 6 types and 147 ions
02/POSCAR found : 6 types and 147 ions

-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| You are using the Gamma-point only version with more than one k-point |
| or some other non Gamma k-point ) |
| |
-----------------------------------------------------------------------------

thank you
pierre.

[graeme]

Yes, this is exactly what I was suggesting - it has nothing to do with the vtstcode. You need to run the non-gamma point binary if you specify more than the gamma point in your kpoints file.