[Pw_forum] LiBaBO3 input file

[Nicola Marzari]

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.
>
>
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-- 
----------------------------------------------------------------------
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