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 > [email protected] > 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
