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
