Hi, I'm running wien2k on a cluster. I set the lattice constants to be 10 Angstrom. And there are two atoms per unit cell. (Lattice constants are set to be 10 Angstrom on purpose.) After many iterations, I got following error message. Has anyone ever dealt with it? Thanks.
Error in LAPW1 Cholesky INFO = 2517 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Yundi -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121218/8cd87063/attachment-0001.htm>
