[DFTB-Plus-User] Transport calculations issue

Alexander G. Kvashnin agkvashnin at gmail.com
Mon Jul 27 11:22:43 CEST 2015


Dear Gabriele,

Thank you for your help, I installed the MPI version and everything now is
woking fine. Thank you!

--
Sincerely Yours,
Alexander


пн, 27 июля 2015 г. в 0:40, Gabriele Penazzi <penazzi at uni-bremen.de>:

>
>
> On 24 Jul 2015, at 13:24, Alexander G. Kvashnin <agkvashnin at gmail.com>
> wrote:
>
> Dear DFTB+ users,
>
> I tried to stuudy how to perform a calculations of transport properties
> using DFTB+.
> I downloaded the DFTB+ NEGF executable file and also download the tutorial
> "Electronic Structure and Electron Transport in 2D Carbon Materials".
> I tried to run the example on the transport calculations of graphene
> nanoribbon from the example, but I faced with the following error:
>
>
> Hi Alexander,
>
> There are significant changes in the input syntax from the serial
> (earlier) to the MPI (latest) version available on the website. The
> tutorial is compatible with the most recent MPI version. It seems that you
> are using the serial version which still used the "Geometry" keyword. If
> you want to stay on that version you may be able to translate input files
> comparing the manuals, but I suggest you to download the more recent MPI
> version instead.
>
> Gabriele
>
>
>
> [cut]
>
>
> --
> *Sincerely yours,*
>
> *Alexander G. Kvashnin *
>
>
> *=====================================================PhD Student Moscow
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> *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia*
>
>
>
>
>
> *Junior research scientistTechnological Institute for Superhard and Novel
> Carbon Materials                                http://www.tisnum.ru/
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