The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Turan,

It seems that you are not doing your calculation at Gamma only ...
But without more information, it is hard to comment more. You should
follow the netiquette ...
http://www.abinit.org/community/netiquette , point 3.1

X.


On 21 Jul 2009, at 04:49, Turan Birol wrote:

> Dear Abiniters,
>
> I am doing a response function calculation for an ionic crystal at
> Gamma, and so far following the steps in response function tutorial
> have been pretty much enough. However, there is a question that
> troubles me: When a dataset gets the wave function from a previous
> dataset, the following warning is generated:
>
> -------
> hdr_check: WARNING -
> input nkpt=      72 not equal disk file nkpt=      10
>
> (...)
>
> hdr_check: WARNING -
> Restart of self-consistent calculation need translated wavefunctions.
> Indeed, critical differences between current calculation and
> restart file have been detected in:
>       * the number, position, or weight of k-points
>       * the format of wavefunctions (istwfk)
> -------
>
> Well, the number of k points' being different is a natural result of
> using diffrent kptopt, and I believe I really do not need the
> translated wavefunctions since I am doing my calculation at Gamma. So
> I don't see anything wrong but the warning persists, even for the
> tutorial example trf1_5 . I just wanted to see what you'd think: Do
> you think there is a problem, or does it look safe to ignore this
> error.
>
> Thanks,
> Turan.