On Fri, 11 Jul 2008, alan chen wrote: AC> Dear PWSCF users, AC> When I calculate a large system (320 atoms in the super cell), I get AC> the following error message: AC> from pzpotrf : error # 452 AC> problems computing cholesky decomposition AC> I calculate the same system with fewer atoms, there is no such AC> problem. Is it because the system becomes too large? What is the maxmium AC> number of atoms in the super cell PWSCF can calculate stably?
the same or very similar problem has been reported very recently and the suggestion was to turn off the parallel diagonalization, IIRC. please check the mailing list archives for details. cheers, axel. AC> Thank you very much. AC> AC> Hanghui AC> Department of Physics AC> Yale University AC> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
