[DFTB-Plus-User] MD in dftb+

[ali sadeghi]

Hi there,

The "electronic temperature" is not (much) relevance with T, the
"temperature of the thermostat", which is applied to the ions. Even at T=0
you might use finite electronic temperature as a trick which overcomes the
convergence problem and then extrapolate the energy to T=0. So you can use
an appropriate electronic temperature which better accelerates the SCC
convergence, and this choice can be independent of T.

Best,
Ali.


On Thu, Dec 13, 2012 at 2:30 AM, 刘雷 <luminescence at ciomp.ac.cn> wrote:

> Dear all,
> I try to set a finite electronic temperature in MD annealing simulation by
> dftb+.
> The thermostat I used is as following:
>
> "Thermostat =NoseHoover{
>     Temperature [Kelvin] = TemperatureProfile{
>       constant    1   10.0
>       linear   5000  1600.0
>       constant  40000  1600.0
>       exponential 5000  10.0
>      }
>     CouplingStrength[cm^-1]=830
>   }
>   OutputPrefix = "geom_out"
> }"
>
> So,what the temperature value should I set for the finite electronic
> temperature?
> Dose the finite electronic temperature value have some relevancec with the
> temperature of the thermostat?
> "Filling = Fermi {
>     Temperature[K] = ?
>   }"
>
>
> < br>
>
>
>
>
>
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