I was feeling like I told something incorrect, since I hadn't actually
tried to change the T in fdf for a continuation run, but actually the
opposite situation - I changed the XV manually for only several atoms.
So I've rechecked it with a test MD run.
My conclusion about the ignorance of T in
I am wondering what does that mean and how it is organized. There
might be
"Temp_ion" varies from 2900 K down to 1734 K back to 2027.534 K
(MD.InitialTemperature = 3000 K, MD.TargetTemperature = 2000 K ).
Yeah, the fluctuations are quite big. But your T is very high too.
What w
Hi all,
2007/1/4, Andrei Postnikov <[EMAIL PROTECTED]>:
On Thu, 4 Jan 2007, Oleksandr Voznyy wrote:
| Andrei,
| the temperature will start from initial temperature and will gradually
change
| to target T during MD.TauRelax time with a given time step (as for usual
MD).
Alexander,
thank you ve
On Thu, 4 Jan 2007, Oleksandr Voznyy wrote:
| Andrei,
| the temperature will start from initial temperature and will gradually change
| to target T during MD.TauRelax time with a given time step (as for usual MD).
Alexander,
thank you very much for your response. However, as you say
| the temper
Andrei,
the temperature will start from initial temperature and will gradually
change to target T during MD.TauRelax time with a given time step (as
for usual MD).
I've tried to use it with MD.TauRelax 200fs and 1fs step.
For my system (molecules on surface or molecules packing) it didn't give
Dear SIESTA community,
could anyone offer any technical explanations concerning the Anneal option
in MD - relevant references, or other documentation?
Specifically, I wonder
- how exactly do variations of ionic temperature come about
in the course of calculation, given initial and target te
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