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[lan haiping <lanhaiping@gmail.com>]

Dear Matteo:

 Thanks for quick reply.  Below is my settings for  scQP calculation.

###
  ndtset 2
  jdtset  7 8
## Common setttings for SCR and SIG calculations
 # gwmem11 00
 # gwpara  2
  fftgw   11
  awtr 1
  gwcomp 1
  gwencomp  0.80 Ha
  ppmfrq    35.60 eV
  gwcalctyp  28  # 28 Self-GW, 27 COHEX
##SCR
  gwpara7   2
  optdriver7  3
  getkss7   2
  getqps7   6
  ecutwfn7  16.00 Ha
  ecuteps7  10.00 Ha
  nband7  96
##SIG
  optdriver8  4
  getkss8 2
  getqps8 6
  getscr8 3
  ecutwfn8  20 Ha
  ecutsigx8  20.0 Ha
  nband8    96

#Common settings for GW
  rhoqpmix     0.5
  nkptgw    13    # 
  kptgw


I think i maybe used fftgw wrongly for scQP calculations, since  i could succeed finishing scQP calculation without this setting.  But the test is just going on due to relative large computational loads.

Thanks again.

Regards,
Hai-Ping

On Fri, May 1, 2009 at 7:34 PM, Matteo Giantomassi <Matteo.Giantomassi@uclouvain.be> wrote:

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
>

-- 
Hai-Ping Lan 
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn