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

[Lorenzo Paulatto]

On Mer, Luglio 2, 2008 13:06, vega lew wrote:
>  I have tested a scecond run the error occurred at the same point.
>  but the error message seems to be a little different. This time is
>  "  from  pzpotrf  : error #       841" not the "error #  1"

Thank you, unluckily the two errors are probably equivalent.

I'm not really in that part of code, anyway in order to find out any more
I should know if pw was using the distributed algorithm: just paste the
full output as it is printed in the first lines.

It may be that during a vc-relax step the cell shrunk a lot so that the
atoms got very close (you can check this). It happened to me a few times,
but it is rather uncommon. You can try changing the vc-relax parameters to
 take smaller steps.

Anyway I'm going to ask C. Cavazzoni, who implemented that algorithm, to
see if he can provide some insight.

bye

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


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/