[Pw_forum] "from pzpotrf : error # 1 problems computing cholesky decomposition"

[Lorenzo Paulatto]

On Mer, Luglio 2, 2008 08:56, vega lew wrote:
>  After several  iterations of self-consistent calculation, there is an
>  error encountered.
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from  pzpotrf  : error #         1
>        problems computing cholesky decomposition
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The subroutine is called during parallel diagonalization, so it may be a
problem in you mpi setup as much as a problem of QE.

If the former is true, you can try to restart the calculation and see what
happens.

If it fails, you can also try to restart from scratch and see if it stops
at the same point.

If it stops at the same point, it is probably a bug in the parallel
implementation, you can try setting diagonalization='david-serial', which
should work around it but is slower for large systems.

Please let us know the result of your tests.

bye

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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