[Pw_forum] pwscf 3.* good for production?
Antonio Suriano
suriano at sissa.it
Tue Oct 3 00:51:45 CEST 2006
Paolo Giannozzi ha scritto:
>
>> Is it numerically stable?
>
> only on Monday and Wednesday. Avoid calculations on Tuesday
> and Friday. On Thursday, it depends on the phase of the moon.
>
Which time zone? The one of the cluster, or the one of the user? :-)
I apologize if my question was silly, but i explain it better. I just
wanted to ask if the improvement in the algorithms could "translate" by
some mRy results for one atom calculation.
Moving this change to a cell containing 50 atoms could lead to a
consistent change if the numerical gaps are systematic.
The physical results (minima, adsorpion, phonon) remain unchanged even
if this happens.
In that case you shouldn't for example plot in the same table energies
that are obtained with different versions of the program.
I just wanted to know if in the wide community of pw users someone has
discovered that is better not to compare absolute values that come from
different branches.
I suppose now that there is no risk in doing that.
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