[ase-users] syntax problem with k-points in vasp-atomic simulation envionment runs

[Chaitanya Krishna]

Hello Manuel,

Looks like the shift cannot be set via the ase interface. The shift is, at
present, hard-coded. See
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/vasp.py#L1018

Try setting KGAMMA = False to get rid of the Gamma in the KPOINTS file;
KGAMMA is expected to be boolean.

Cheers,
Chai

On Sat, Nov 15, 2014 at 4:58 PM, Manuel Pérez Jigato <perez at lippmann.lu>
wrote:

> hi
>
> I have come across a problem in the k-point set definition syntax of the
> input python file for running vasp via ase in the particular case of odd
> numbers for monkhorst-pack index, when I try to set up a shifted set that
> avoids the gamma point (shifted by 1/2 1/2 1/2)
>
> the flags I have tried inside my python file are
>
> gamma=None,
> kpts=(3, 3, 3)
>
> the KPOINTS file generated is
>
> KPOINTS created by Atomic Simulation Environment
> 0
> Gamma
> 3 3 3
> 0 0 0
>
> VASP-ASE runs fine until the end, but using the wrong k-point set, ie not
> the k-point set I intended to use. This is exactly the same behaviour you
> get when the flag gamma
> is set to True
>
> I have run vasp directly without the ase interface and vasp gives you
> control on the k-point set so that you can set up exactly the shifted set
> if you want to
>
> Will you please let me know how I can recover the option of using odd
> numbers of MP k-point set index and shift them from gamma, ie to avoid
> gamma? Am I making a mistake somewhere?
>
> regards
>
> Manuel
>
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>



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