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).
This error can also occur, when your struct file is "wrong" (specifying 2 atoms at the same position, wrong symmetry,...) samaneh javan schrieb: > Dear users, > I start a run_lapw -cc 0.0001 -in1new3 for a fcc unit cell but after > 4 cycle it stops because of the followed error at lapw1: > > Cholesky INFO = 12935 > 'SECLR4' - POTRF (Scalapack/LAPACK) failed. > > Would you please help me? > Is there anything wrong with the method of diagonalization or anything else? > Thanks in advance > Samaneh javan > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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/ --------------------------------------------------------------------------