[Pw_forum] cholesky decomposition

[Axel Kohlmeyer]

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.