<div dir="ltr"><div>Thank you so much Nicola. I will exactly do that.<br><br></div>Kind regards <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Sep 21, 2015 at 4:08 PM, Nicola Marzari <span dir="ltr"><<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<br>
Dear Mulwa,<br>
<br>
<br>
I presume it's a ABO3 perovskite? I.e. 3 species, not 4? (you wrote<br>
LiBaBO3).<br>
If the case, you might get some inspiration from the input files for BaTiO3,<br>
in Lab 3 from<br>
<br>
<a href="http://ocw.mit.edu/courses/materials-science-and-engineering/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/labs/" rel="noreferrer" target="_blank">http://ocw.mit.edu/courses/materials-science-and-engineering/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/labs/</a><br>
<br>
But, in truth, you really need to work with your supervisor, or at the<br>
very least follow<br>
some of the lectures above or the material from<br>
<a href="http://www.quantum-espresso.org/tutorials/" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/tutorials/</a><br>
to make some progress.<br>
<br>
Note that ASESMA will organize a school in the summer of 2016<br>
to which you could apply (here - but not set or advertised yet -<br>
<a href="http://asesma.org/" rel="noreferrer" target="_blank">http://asesma.org/</a>)<br>
<br>
                        nicola<br>
<div><div class="h5"><br>
<br>
<br>
On 21/09/2015 10:00, Winfred Mulwa wrote:<br>
> Dear all,<br>
> I am trying to come up with a LiBaBO3 input file. Please somebody help<br>
> me on how to combine the three species in the input file.<br>
> Kind regards<br>
> Mulwa Winfred.<br>
> D Phil Student, Computational Material Science Group,<br>
> University of the Free State - QwaQwa,<br>
> South Africa.<br>
><br>
><br>
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<span class="HOEnZb"><font color="#888888"><br>
--<br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div>Mulwa Winfred.<br>D Phil Student, Computational Material Science Group,<br>University of the Free State - QwaQwa,<br></div>South Africa.<br></div></div>
</div>