The ABINIT Users Mailing List ( CLOSED )

["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

Please provide input and log files.
The FFT mesh used for the GW calculation
differs form the mesh used to calculate the density
store in the QPS file.
This was causing a SIGFAULT in old versions.
Now we are performing a Fourier interpolation
to have the QP rho on the same mesh as that used in the
main code.
There's something wrong (likely not implemented)
in the way the FFT routine is called.
Are you using input variables related to the FFT parallelism?

I've also coded a naive linear interpolation in rdqps.F90.
In case you might set "use_FFT_interpolation" to .FALSE.
in the code and recompile although the FFT approach is more
accurate.

Regards
Matteo Giantomassi

> Dear  Developers:
>    I carried out a  scQP calculation with abinit5.6.4/5.7.3.  But the
> calculation cannot continue after first calculation.  I found  some
> messages
> was given in the log file:
> "
>   rdqps : FFT meshes differ, performing Fourier interpolation
> -P-0000
> -P-0000  sg_ctrig: BUG -
> -P-0000   number of factors ic=        12
> -P-0000   exceeds dimensioned mfac=   11
> -P-0000
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> -P-0000  leave_new : synchronization done...
> -P-0000  leave_new : exiting...
> "
>
> Therefore, would you please tell me  how to handle this error ?
>
>
> Regards,
> Hai-Ping
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping@gmail.com, hplan@pku.edu.cn
>