[Pw_forum] "from pzpotrf : error # 1 problems computing cholesky decomposition"
Lorenzo Paulatto
paulatto at sissa.it
Thu Jul 3 10:28:53 CEST 2008
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/
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