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 < [email protected]> 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: [email protected] > > 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 > > [email protected] > > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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