[Pw_forum] R: Problems computing cholesky

[Lorenzo Paulatto]

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
>
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-- 
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