[Pw_forum] LiBaBO3 input file

Nicola Marzari nicola.marzari at epfl.ch
Mon Sep 21 16:08:26 CEST 2015

Dear Mulwa,

I presume it's a ABO3 perovskite? I.e. 3 species, not 4? (you wrote 
If the case, you might get some inspiration from the input files for BaTiO3,
in Lab 3 from


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
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 - 


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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> Pw_forum mailing list
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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

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