[Wien] X-ray diffraction pattern

[Laurence Marks]

You can get the densities via lapw3 -- but it will not plot it for
you, that you have to do.

(N.B., the difference between DFT densities and the independent atom
approximation is so small that you will only see if with very precise
TED/X-ray data. For most purposes standard programs are more than good
enough.)

On Thu, Jul 28, 2011 at 7:08 AM,  <puday at iitk.ac.in> wrote:
> Dear Prof Blaha and Wien2k user
>
> How to calculate x-ray diffraction pattern using WIEN2K?
>
> Please suggest any manual on this.
>
> Regards,
> Uday
> Dept.of Physics
> IIT Kanpur
> India
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi