[Pw_forum] "charge is wrong" error

[Aihua Zhang]

On Tue, Mar 3, 2009 at 9:35 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> Gabriele Sclauzero wrote:
>
> > I think that CG style diagonalization has not been parallelized
> > like the Davidson one, so these lines at the beginning
> > of your output sound strange to me.
> >
> >>      >      a parallel distributed memory algorithm will be used,
> >>      >      eigenstates matrixes will be distributed block like on
> >>      >      ortho sub-group =    2*   2 procs
>
> they aren't strange. This is for "subspace diagonalization",
> which is not directly used in CG diagonalization, but it is
> used in i) calculating starting wavefunctions, and ii) rotating
> wavefunctions before starting a new diagonalization (it is
> equivalent to first-order perturbation theory and improves
> quite a bit the subsequent diagonalization).
>
> Anyway I verified that the problem with charge is present only
> in parallel execution, both for CG and Davidson, irrespective
> whether subspace diagonalization is parallel or not
>

Is there any work-around now? Parallel execution is indispensable for large
systems.


>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> - Show quoted text -
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
------------------------------------------------------------------
Research Fellow,
Dept. of Physics, National Univ. of Singapore
10 Kent Ridge Crescent, Singapore, 119260
Tel: +65 6516 7844
------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090305/970d83ac/attachment.html>