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

Enlong Liu liuenlong20 at gmail.com
Wed Jun 4 10:24:03 CEST 2014


Dear fellows,

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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