The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

It seems that you get a wrong error message : reading the
documentation of input variables, I feel that when you use kptopt=1
you must define one of ngkpt or kptrlatt. I guess that Abinit should
refuse to go any further if you don't ; according to me, there stands
the bug. If you just define some values for one of kptrlatt or nkgkpt
your calculation will continue.

regards

PMA

On Mon, Sep 7, 2009 at 1:30 PM, <xenophon.krokidis@scienomics.com> wrote:
> Dear All,
> I am trying to generate a k-points grid for the AlAs system of the trf2_1.in
> The input I am using is the following.
>
> I tried both 5.6 and 5.8 version and got similar errors.
>
> The error message is :
>
> getkgrid : BUG or ERROR -
>  The argument nkpt=   6,  does not match
>  the number of k points generated by kptopt, kptrlatt, shiftk,
>  and the eventual symmetries, that is, nkpt=   10.
>
> Thank you for your help.
>
> Xenophon
>
> kptopt 1
> nshiftk 1
> shiftk 0.0 0.0 0.0
> nline 1
> acell 3*10.61
> 0.0 0.5 0.5
> 0.5 0.0 0.5
> 0.5 0.5 0.0
> ntypat 2
> znucl 13 33
> natom 2
> typat 1 2
> xred 0.0 0.0 0.0
> 0.25 0.25 0.25
> ecut 3.0
> tolvrs 1.0d-18
> nstep 1
> diemac 9.0
>



-- 
Pierre-Matthieu Anglade