konstantin_kudin at yahoo.com
Tue Dec 7 22:32:59 CET 2004
--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> On Tuesday 07 December 2004 19:00, Konstantin Kudin wrote:
> > Regardless of the smallness of the forces, it seems like the code
> > should not behave like it does ...
> not so sure. The code is devised to work within a given range of
> situations and parameters. If one goes outside the expected range,
> unexpected problems may arise. Bugs? sure. Worth the effort of
> fixing them? not sure. I will believe that there is something wrong,
> and worth some attention, only if a similar problem arises in more
> standard situations as well.
Under different circumstances I think that such a position would be
well justified. It may certainly be not worth fixing unimportant bugs
with fully known behaviour.
In this particular case, however, it seems like there should be no
connection between small forces and reading the wavefunction file. Thus
the condition is likely to happen in other cases, where the forces are
not small. It is just a matter of time. Such sightings will definitely
confirm that the present issue is a "real" bug, and not just a
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