Dear Dr. Victor I am learning how to compute elastic constant. So I am keeping my case simple. So I found the given reference values from a paper in which theoretical results were compared with these values. Could you please make your wording simple as I am at the learning stage in this direction. Thank you
On Sun, Jan 11, 2015 at 2:37 AM, Víctor Luaña < [email protected]> wrote: > On Sun, Jan 11, 2015 at 01:42:59AM +0800, Muhammad Sajjad wrote: > > Dear Users > > > > I am using WINE2K 11 version and computing elastic constants for Fe. > > > > The computed elastic constants are > > c11 = 304.760951 > > c12 = 118.317319 > > c44 = 367.255487 > > > > I want to compare these values with > > C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa > > > > Please suggest the possible solution. [...] > > What do you want? If your objective is that your calculation agrees > with the experiment you have missed the intention of science. What > you should do is making sure what are the real experimental values and > analyze their errors, what is the influence of your calculation model > parameters, what are the systematic errors and their influence in your > model, ... > > The importance of thermal effects, for instance. If you do your work you > will contribute to science. Comparing your results with the experimental > values is not the objective. Learning from the comparison is. > > Best regards, > Dr. Víctor Luaña > > -- > . . "La suma de la mediocridad y de la creatividad es > / `' \ constante: a más de la una menos de la otra" > /(o)(O)\ (Jorge Wasenberg, 2015) > /`. \/ .'\ "mediocrity+creativity=constant" > / '`'` \ (First Principle of thermodynamics,Universal version) > | \'`'`/ | "Lo mediocre es peor que lo bueno, pero también es peor > | |'`'`| | que lo malo, porque la mediocridad no es un grado, es una > \/`'`'`'\/ actitud" > ===(((==)))==================================+========================= > ! Dr.Víctor Luaña ! Mediocrity is worse than > ! Departamento de Química Física y Analítica ! good, but is also worse > ! Universidad de Oviedo, 33006-Oviedo, Spain ! than bad, because > ! e-mail: [email protected] ! mediocrity is not a grade, > ! phone: +34-985-103491 fax: +34-985-103125 ! is an attitude > +--------------------------------------------+ > GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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