[Pw_forum] R: Problems computing cholesky

[Paolo Giannozzi]

This kind of error should never appear with norm-conserving
pseudopotentials. It may signal problems like "ghost states". Try different
pseudopotentials.

Paolo

On Tue, May 5, 2015 at 3:30 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Try to run the bands calculation with the exaclty same parameteres as th
> scf one (i.e. remove use_all_frac); also try to not use wf_collect which
> is less tested than the normal output method.
>
> regards
>
> On 05/05/15 13:32, Carlo Motta wrote:
> > Hi again,
> >
> > is there anyone who can give me an advice about this?
> >
> > Thanks you
> > Carlo
> >
> >
> > ________________________________________
> > Da: Carlo Motta
> > Inviato: venerdì 1 maggio 2015 12.27
> > A: Pw_forum at pwscf.org
> > Oggetto: Problems computing cholesky
> >
> > Dear all,
> >
> > I am facing a problem with the widely discussed error  "problems
> computing cholesky".
> > I searched in the mailing list archive, but I couldn't find a solution
> to my problem.
> > After successfully running an "scf" calculation, I run a "bands"
> calculation which gives this error while computing the kpoints:
> >
> >       Computing kpt #:     1
> >
> >   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >       Error in routine  cdiaghg (245):
> >        problems computing cholesky
> >   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > This problem arises with both 5.0 and 5.1 versions. Doing some tests, I
> found that if I decrease ecut and kpoints to ridiculously small values, the
> error doesn't show up.
> >
> > Any advice is welcome!
> >
> > Kind regards,
> >
> > --
> >
> > Carlo Motta
> >
> > PostDoc Researcher
> > School of Physics and CRANN,          IE Mob.: +353 (0) 83440 8930
> > Trinity College Dublin,                          IT Mob: +39 3286845055
> > Dublin 2, IRELAND
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cx 05
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>
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