[Wien] about DX parameter for the radial mesh

[Andrzej Koleżyński]

Hi,

As far as I remember, the distance between gridpoints DX is defined as

DX = [log(RMT) - log(R0) ] / (NPT-1)

following your naming convention.
So for n = NPT you will have r = RMT. First point in grid is equal to R0,
last to RMT.

Please Prof. Blaha, correct me if I am wrong...

Best regards

    Andrzej Kolezynski
    AGH University of Science and Technology
    Faculty of Materials Science and Ceramics
    Al. Mickiewicza 30, 30059 Krakow
    Poland
    Phone:  +48 12 617 40 43
    Fax:      +48 12 633 1593

----- Original Message ----- 
From: "thomas.mazet" <mazet at lcsm.uhp-nancy.fr>
To: "WIEN2K-Mailing List" <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, November 19, 2003 11:47 AM
Subject: [Wien] about DX parameter for the radial mesh


> Dear Wien users,
>
>  There is something unclear for me :
>
>  in the UG it written that the radial mesh is given on a log scale :
>
>       r(n)= R0 * e[(n-1)DX]
>
>  in the input we give R0 (first radial mesh point) and NPT (number of
> radial mesh point) but how is determined/defined DX ???
> Does this radial mesh extend beyond the muffin tin radius of the atom ??
> Thanks in advance
> Thomas
>
> -- 
> Thomas MAZET
> Laboratoire de Chimie du Solide Minéral (UMR 7555)
> Université Henri Poincaré-Nancy I
> BP 239 54506 Vandoeuvre les Nancy Cedex
> FRANCE
> Tel.: +33-(0)3-83-68-46-77
> Fax : +33-(0)3-83-68-46-11
>
>
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