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

[Enlong Liu]

Thanks!

Best regards,


2014-06-04 18:30 GMT+08:00 Gabriele Penazzi <
gabriele.penazzi at bccms.uni-bremen.de>:

>  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; enlong.liu at student.kuleuven.be;
> 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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>


-- 
Faculty of Engineering at K.U. Leuven
BIOTECH at TU Dresden
Email: liuenlong20 at gmail.com; enlong.liu at student.kuleuven.be;
enlong.liu at biotech.tu-dresden.de
Mobile Phone: +4917666191322
Mailing Address: Zi. 0108R, Budapester Straße 24, 01069, Dresden, Germany
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