[Wien] volume optimization

[tran at theochem.tuwien.ac.at]

Hi,

The volume is the one of the primitive cell, while the lattice
constant is for the conventional unit cell. For FCC, the conventional
cell is four times bigger than the primitive cell.

FT

On Wednesday 2016-12-14 13:25, Rajneesh Chaurasiya wrote:

>Date: Wed, 14 Dec 2016 13:25:10
>From: Rajneesh Chaurasiya <rajnano2012 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: Wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] volume optimization
>
>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 & RegardsRajneesh Chaurasiya
>Research Scholar
>IIT Jodhpur, India
>Mob. No. +91-9584499697
>              +91-7610950803
>
>
>
>
>--
>Thanks & RegardsRajneesh Chaurasiya
>Research Scholar
>IIT Jodhpur, India
>Mob. No. +91-9584499697
>              +91-7610950803
>
>