PV_AVA and PV_NUM and stress tensor for FIST
teodor... at gmail.com
Fri Dec 14 16:11:05 UTC 2007
Just a correction to my previous message:
> the keyword STRESS_TENSOR in the &MD section.
the keyword STRESS_TENSOR has been moved to the FORCE_EVAL section
and is not any longer into the MD section.
This will make possible in the future to access the stress tensor
also for non MD run (who knows?).
In case you use multiple force_evals remember to specify this keyword
for each force_eval. In case not, you
will anyway receive an error message remembering to do that.
Ciao and sorry again,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user