[DFTB-Plus-User] MD in dftb+

[Jan M. Knaup]

Hello,

the choice of filling temperature depends on your system. If you experience
SCC convergence problems, something high enough to dampen the oscillations.

If your system iswell behaved, you can set
"AdaptFillingTemp = Yes"
in your thermostat section. This will keep your electronic temperature at
yout thermostat target temperature at all times. In this case you have to
remove the Temperature line from your Filling section.

Best,

Jan

Jan M. Knaup                      | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat.         | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS        |
Am Fallturm 1                     | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen                      | JanKnaup at gmail.com
Germany                           | www.bccms.uni-bremen.de



2012/12/13 刘雷 <luminescence at ciomp.ac.cn>

> 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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