Thank you so much Nicola. I will exactly do that. Kind regards
On Mon, Sep 21, 2015 at 4:08 PM, Nicola Marzari <nicola.marz...@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@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@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.
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