[DFTB-Plus-User] KPointsAndWeights

[khadije khalili]

Yes, I am using your parameters for my calculations.
Then, can I optimize my structure with QE and use it for calculations here?



On Fri, Mar 27, 2015 at 3:55 PM, khadije khalili <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>
> 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
>> mobile: +49 (0) 151 19650383
>>
>> _______________________________________________
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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
> 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 <%2B49%20%280%29%20721%20%2F%20608%2045700>
email: kh.khalili at stu.umz.ac.ir
xb5412 at partner.kit.edu
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