[Wien] volume optimization

[Rajneesh Chaurasiya]

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 <rajnano2012 at 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
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