[DFTB-Plus-User] MD in dftb+

[刘雷]

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] = ?
  }"










-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121213/a3790de5/attachment.html>