[DFTB-Plus-User] The possibility to restart a transport calculation

[Gabriele Penazzi]

On 06/04/2014 10:24 AM, Enlong Liu wrote:
> Dear fellows,

Dear Enlong,

you can reload the charges from the previous calculation by using the
flag ReadInitialCharges, even if the previous calculation was run at
different bias. If you run a bias sweep, I suggest you to do so.

Regards,
Gabriele

>
> I have a problem about restarting the transport calculation. I
> calculated a structure under a certain bias to get its transmission
> function. But the SCC calculation didn't converge  in the time range I
> gave. Since it is really a waste of time to start calculation from the
> very beginning, so I wonder if there is a way to restart the transport
> calculation from where the previous one stops.
>
> By the way, I also want to get transmission function under different
> bias, for example, 0.2 V, 0.4 V, and 0.6 V. And the SCC converges fast
> for 0.2 V but slowly for 0.4 V and 0.6 V. So can I just use results
> from 0.2 V calculation, like charge.bin or something else, as the
> input of 0.4 V to do SCC, and also use results of 0.4 V for 0.6 V
> calculation? Is there any code for this in the dftb_in.hsd?
>
> Thanks a lot for your help！
>
> Kind regards,
>
>
> -- 
> Faculty of Engineering at K.U. Leuven
> BIOTECH at TU Dresden
> Email:liuenlong20 at gmail.com <mailto:liuenlong20 at gmail.com>;
> enlong.liu at student.kuleuven.be
> <mailto:enlong.liu at student.kuleuven.be>;
> enlong.liu at biotech.tu-dresden.de <mailto:enlong.liu at biotech.tu-dresden.de>
> Mobile Phone: +4917666191322
> Mailing Address: Zi. 0108R, Budapester Straße 24, 01069, Dresden, Germany
>
>
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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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