[DFTB-Plus-User] electronic temperature,timestep

ali sadeghi ali.sadeqi at gmail.com
Thu Nov 29 08:41:11 CET 2012


Dear Chao,

I'd answer your last two questions. If the HOMO-LUMO gap is not small (as
is seemingly the case for your system), then the convergence is already
fast enough and no acceleration is obtained using finite electronic
temperature. In such a case the electronic entropy is zero and therefore
Mermin free energy is identical to total energy.

Good luck,

Ali.


3) To get convergence, the electronic temperature is initially 5K?

>    The total energy is the same as the total Mermin free energy, right?
>    my result is :
>         Total Energy:                    -831.0957722540 H
>         Total Mermin free energy:        -831.0957722540 H
>         Volume:                             0.181151E+06 au^3
>         Pressure:                          -0.574370E-05 au
> -0.168985E+09 Pa
>         Maximal force component:            0.743106E-05
> >>* Charges saved for restart in charges.bin
> *Geometry converged
> 4) How to choose a appropriate electronic temperature to accelerate
> convergence?
>
> Thank you
> chao
>
>
>
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