[DFTB-Plus-User] Formation and breaking process of Zno nanowires question

Marcelo Zimmer mzsflores at gmail.com
Sat Nov 21 15:39:36 CET 2009

Dear Prof. David,

As a newbie in DFTB+ I'm not sure if there's any built-in function that will
address the result you're looking for. However, our group has some know-how
on simulating structures of this kind. The main point in simulating it is
that the external force is not added directly. Instead, we follow a
quasi-statical procedure, where one of the cell parameters is changed after
a Geometry Optimization or a few MD steps. For better results, MD
calculation is prefered, because if you're cell change is small enough you
can restart the velocities from previous run. Also you can change the
"external force" by changing the number of MD steps before a cell parameter
update. The best way to accomplish this is to write a script that does the
trick for you, which might be a bit straightforward. I don't have one in
hand for DFTB+, though. However, let me know if you face any problem with
that, and I'll be happy to help you. I have added below the references for
some of our group articles that might be of interest for you.

Best regards,

Marcelo Zimmer

                               Marcelo Zimmer S. Flores
                                 (PhD Physics Student)

       Universidade Estadual de Campinas - UNICAMP
       Instituto de Fisica Gleb Wataghin - IFGW
       Grupo de Solidos Organicos e Novos Materiais - GSONM
       Departamento de Fisica Aplicada (DFA) - Room 61
       Campinas - Sao Paulo - Brazil
       Caixa Postal: 6165
       zimmer at ifi.unicamp.br

Coura Pablo Z., Legoas Sergio B., Moreira Anderson S., Sato
Fernando, Rodrigues Varlei, Dantas Sócrates O., Ugarte
Daniel, Galvão Douglas S.

On the Structural and Stability Features of Linear Atomic
Suspended Chains Formed from Gold Nanowires Stretching

Nano Letters

Year: 2004

Volume: 4

Page: 1187

DOI: 10.1021/nl049725h


Bettini J, Sato F, Coura PZ, Dantas SO, Galvão DS, Ugarte D

Experimental realization of suspended atomic chains composed
of different atomic species.

Nature nanotechnology

YEAR: 2006


PAGE: 182-5

DOI: 10.1038/nnano.2006.132


Legoas Sergio B., Rodrigues Varlei, Ugarte Daniel, Galvão
Douglas S.

Contaminants in Suspended Gold Chains: An Ab Initio
Molecular Dynamics Study

Physical Review Letters

YEAR: 2004


PAGE: 216103

DOI: 10.1103/PhysRevLett.93.216103


On Sat, Nov 21, 2009 at 09:15, David L. Azevedo <david888 at uol.com.br> wrote:

> Dear colleagues,
> I would like to know how to simulate monoatomic chain and
> breaking process using dftb+.
> How to consider an external constant force acting on monoatomic chain in
> dftb+?
> I read the abstract of ACCMS-5 where they simulated a monatomic chain
> formation and breaking process of Zno nanowires: Molecular Dynamics
> Simulations. (Ya-Pu Zhao, Bin-Bin Wang)
> The recipe or an input example would be very elucidative.
> Thanks in advance,
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