Dear Users, I encountered with the following error before in lapw1 at cycle 3, I used the following procedure as prof. Blaha answered there was everything ok, but know in another run I have the same error at cycle 11 ,linearization is at the first cycle, then what should I do now? Prof. answered :
> Probably due to the -in1new 3 switch > > Continue with -in1orig; but try to identify the problem by inspecting > case.in1 (probably the energies of a LO and APW for the same l are too > close). > > > the error now is : > > Cholesky INFO = 6658 > > 'SECLR4' - POTRF (Scalapack/LAPACK) failed. the number of INFO is different from the previous . Would you please tell me how to solve this problem? Thanks in advance > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080518/c978698b/attachment.html