On Tue, Dec 13, 2016 at 05:00:01PM +0530, Rajneesh Chaurasiya wrote: > I have optimised the cubic structure by calculating the total energy with > varying the lattice parameter size (%). In the optimised file, data has > been plotted between the total energy and volume of cell. i found that the > optimized lattice parameter is 8.19 angstrom and corresponding volume of > cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom > to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so > i could not find how the conversion taken place. So can any one suggest > what types of conversion are happened in the background.
Rajneesh, 1) 3702/928.34 approx 4 (3.9878) 2) The 4 factor agrees with a F structure. The rest is basic crystallography. 3) A cubic structures is not enough information. What cubic? A Pm-3m? A Im-3m? A Fm-3m? The three are correct cubic structures (different, of course). Best, Dr. Víctor Luaña -- . . "De la cuna a la tumba es una escuela, por eso lo que llamas / `' \ problemas son lecciones." /(o)(o)\ (From the cradle to the grave life is a school, ...) /`. \/ .'\ -- Facundo Cabral, Cuna / '`'` \ | \'`'`/ | "When are we ready to learn something? Motivation is the | |'`'`| | Motivation is the most important step in education." \/`'`'`'\/ -- adapted from Adam Steltzner, 2016 (ElPaís) ==(((==)))==================================+=========================== ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: <vic...@fluor.quimica.uniovi.es> ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: <http://azufre.quimica.uniovi.es/> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> git-hub: <https://github.com/aoterodelaroza> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html