[Pw_forum] cholesky decomposition

[Paolo Giannozzi]

On Jul 11, 2008, at 23:03 , Axel Kohlmeyer wrote:

> AC>       from  pzpotrf  : error #       452
> AC>       problems computing cholesky decomposition
>
> the same or very similar problem has been reported very recently

but nobody has ever provided a test job, and not even details on
code version, hardware/software. It might be a real bug; it might
be a numerical problem, or a problem with mathematical libraries,
or some other weirdness, like this one, fixed in v.4 for real
diagonalization (Gamma case):
    http://www.democritos.it:8888/O-sesame/chngview?cn=5777
and in v.4.0.1 for complex diagonalization (generic k-point):
    http://www.democritos.it:8888/O-sesame/chngview?cn=5932
The subspace diagonalization algorithm is the same used in CP
for iterative orthonormalization, and has been tested on O(1000)
atoms.

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222