[Pw_forum] LiBaBO3 input file

[Winfred Mulwa]

Thank you so much Nicola. I will exactly do that.

Kind regards

On Mon, Sep 21, 2015 at 4:08 PM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
> Dear Mulwa,
>
>
> I presume it's a ABO3 perovskite? I.e. 3 species, not 4? (you wrote
> LiBaBO3).
> If the case, you might get some inspiration from the input files for
> BaTiO3,
> in Lab 3 from
>
>
> http://ocw.mit.edu/courses/materials-science-and-engineering/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/labs/
>
> But, in truth, you really need to work with your supervisor, or at the
> very least follow
> some of the lectures above or the material from
> http://www.quantum-espresso.org/tutorials/
> to make some progress.
>
> Note that ASESMA will organize a school in the summer of 2016
> to which you could apply (here - but not set or advertised yet -
> http://asesma.org/)
>
>                         nicola
>
>
>
> On 21/09/2015 10:00, Winfred Mulwa wrote:
> > Dear all,
> > I am trying to come up with a LiBaBO3 input file. Please somebody help
> > me on how to combine the three species in the input file.
> > Kind regards
> > Mulwa Winfred.
> > D Phil Student, Computational Material Science Group,
> > University of the Free State - QwaQwa,
> > South Africa.
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150921/79f09a10/attachment.html>