[Wien] How to find lattice constant?

[swati chaudhury]

hello, This formula is for cubic system. root 3/ 2 * a squre * c = optimized vol * 3 
put c=3.31 * a
try it. best wishes.
swati
--- On Tue, 14/9/10, Ramkumar Thapa <r.k.thapa at gmail.com> wrote:

From: Ramkumar Thapa <r.k.thapa at gmail.com>
Subject: Re: [Wien] How to find lattice constant?
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Tuesday, 14 September, 2010, 10:34 AM

Cube root of optimised volume is theoretical lattice constant
RKThapa
Mizoram University
===========


On Mon, Sep 13, 2010 at 10:26 PM, swati chaudhury <swati at rcais.res.in> wrote:

Hi,
 what is lattice type of your system? Is it hexagonal? From optimum vol you can easily get lattice const by using formula, which are available in any standard solid state chemistry text book.

best wishes.
swati

--- On Mon, 13/9/10, puday at iitk.ac.in <puday at iitk.ac.in> wrote:

> From: puday at iitk.ac.in <puday at iitk.ac.in>

> Subject: [Wien] How to find lattice constant?
> To: wien at zeus.theochem.tuwien.ac.at
> Date: Monday, 13 September, 2010, 2:44 PM



> Dear wien2k user,
> How can I find lattice constants theoretically if those are
> not known
> experimentally?I have done volume optimization and c/a
> optimization.Now
> which file will give me the theoretically optimized lattice

> constant?
> Please suggest me.
>
> Regards,
> Uday
> Department of Physics
> Indian Institute of Technology,Kanpur
> India.
> _______________________________________________

> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

>

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