[Pw_forum] Germanuim [0qq] problem ....

[Eyvaz Isaev]

Dear Sergey,

Your problem is not connected to q-vectors (less
symmetry -> more q-vectors -> more computer time). I
can suggest that the nscf-step is not finished, i.e.
you have the same error which was reported recently
("cdiaghg" error). 
Please have a look to the end of nscf.out file.

Regards,
Eyvaz.
   
--- sprokuda at dnk.ru wrote:
> Dear All!
> First of all I would like to thank Stefano de
> Gironcoli and Eyvaz
> Isaev for the great help with fftw library. Only
> with their help I've
> succesed to compile PWscf.
> 
> but then I got some new problems ...
> Trying to run the examples I got "FORTRAN STOP 2"
> error message in
> example2, in single mode caluclations - what could
> it be and why ?
> 
> Nevetheless, I've done caculation for the bulk Si (
> on the base of the
> example2 scripts) for the high symmetry directions.
> Everything was
> fine.
> Then I've tried to run the same for Germanium. I've
> just modified
>  celldm(1) =10.6260
> 
>  Ge  72.61  Ge.pz-bhs.UPF
> ATOMIC_POSITIONS
>  Ge 0.00 0.00 0.00
>  Ge 0.25 0.25 0.25
> 
>  and corresponding items. For the direction [q00]
> everything was
>  fine, but for [0qq] I got againg   "FORTRAN STOP
> 2", namely for point
>  q = [0 0.1 0.1]. The scpript file I've used for
> this run is attached.
>  One reamrk probubly is important here: the runs for
> [0qq] took much
>  nore time per point then runs for points on [q00].
> 
>  Thank you in adavance.
>  Prokudaylo Sergey.

> ATTACHMENT part 2 application/octet-stream
name=run_ge_011



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