[DFTB-Plus-User] KPointsAndWeights

[Gabriele Penazzi]

On 03/27/2015 03:56 PM, khadije khalili wrote:
> Yes, I am using your parameters for my calculations.
> Then, can I optimize my structure with QE and use it for calculations
> here?

Hi,

for sure you can not relax with DFTB, not with those parameters at
least. You can try to relax with QE but then you have to properly adjust
the stucture in a suitable way for DFTB input (add electrode layers).

If your electrodes are bulk, you will then need to specify a periodic
system (S), not cluster.

Gabriele


>
>
>
> On Fri, Mar 27, 2015 at 3:55 PM, khadije khalili
> <khadije.khalili at gmail.com <mailto:khadije.khalili at gmail.com>> wrote:
>
>     Hi Gabriele,
>
>     Thank you for your reply.
>     Yes, It is a cluster. Can I use a cluster model for molecular wires?
>     (A molecule sandwiched between two leads.)
>
>     Bests,
>     Raha
>
>     On Fri, Mar 27, 2015 at 3:51 PM, Gabriele Penazzi
>     <penazzi at uni-bremen.de <mailto:penazzi at uni-bremen.de>> wrote:
>
>         On 03/27/2015 03:41 PM, khadije khalili wrote:
>         > Dear all,
>         >
>         > It is my first calculation after testing examples.
>         > My system consist of a molecule attached to a gold surface.
>         When I
>         > run  negf_dftb+, I receive this error:
>         [cut]
>
>         Hi Raha,
>
>         the code does not like that you specified a set of k-points.
>         If your
>         structure is specified as cluster in the gen file (C) then you
>         can not
>         specify k points, is it the case? If yes, it needs to be a
>         supercell (S)
>         and must contain the lattice vectors.
>
>         Gabriele
>
>
>
>         --
>         --
>         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
>         <tel:%2B49%20%280%29%20421%20218%2062337>
>         mobile: +49 (0) 151 19650383
>         <tel:%2B49%20%280%29%20151%2019650383>
>
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>
>
>
>     -- 
>     Khadijeh Khalili
>     PhD student of Solid-State Physics at Department of Physics,
>     University of Mazandaran, Iran
>     Visiting researcher at Institute of Physical Chemistry,
>     Karlsruhe Institute of Technology, Germany.
>     email: kh.khalili at stu.umz.ac.ir <mailto:kh.khalili at stu.umz.ac.ir>
>     xb5412 at partner.kit.edu <mailto:xb5412 at partner.kit.edu>
>      
>
>
>
>
> -- 
> Khadijeh Khalili
> PhD student of Solid-State Physics at Department of Physics,
> University of Mazandaran, Iran
> Visiting researcher at Institute of Physical Chemistry,
> Karlsruhe Institute of Technology, Germany.
> Phone: +49 (0) 721 / 608 45703
> <tel:%2B49%20%280%29%20721%20%2F%20608%2045700>
> email: kh.khalili at stu.umz.ac.ir <mailto:kh.khalili at stu.umz.ac.ir>
> xb5412 at partner.kit.edu <mailto:xb5412 at partner.kit.edu>
>  
>
>
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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
mobile: +49 (0) 151 19650383

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