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
