Dear All, My system is face centered cubic Fm-3m and .ps attached through this mail
thank you On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya <rajnano2...@gmail.com> wrote: > Dear all. > > 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. > > -- > Thanks & Regards > Rajneesh Chaurasiya > Research Scholar > IIT Jodhpur, India > Mob. No. +91-9584499697 > +91-7610950803 > -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803
403274-4162.ps
Description: PostScript document
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