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
hello siesta user,
i am doing calculation on beta-Sn (tin), i.e. high
pressure phase of tin.
a=b=5.8197 Ang and c/a=0.5456
the required sn.fdf and sn.tm2.inp and Sn.psf file is
attached.
Please have a look and tell me where is the error.
Bipul Rakshit
JRF DAE-BRNS
Computational Research Lab.
Barka
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