The ABINIT Users Mailing List ( CLOSED )

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

Dear Hai-Ping,

I also need the log file to have a better idea of
what's going on.

Regards
Matteo Giantomassi



> 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
>