File confusion

Matthias Krack matthia... at psi.ch
Wed Sep 8 13:33:36 CEST 2010


On Sep 7, 10:25 pm, Zterrano <zack.te... at gmail.com> wrote:
> What is the difference between the *.bener versus *.ener file?  My
> temperature is off by an order of magnitude in the *.bener file and I
> was just wondering which one is correct.

The bener files provides information about the applied barostat. The
printed temperature is thus the barostat temperature which might be
quite different to the actual temperature of your sample printed in
the ener file. The information you are most likely interested in is
provided by the ener file.

> Also, there is no title format on the *.stress file, so I don't know
> what each column means.

I have added a headline to this file. Just update to the latest CP2K
version.

> If anyone could offer their advice, it would be greatly appreciated.


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