[Wien] about DX parameter for the radial mesh

[Jorissen Kevin]

If you demand that r(NPT) = RMT, it is straightforward to get dx.
 
Kevin.
 

-----Oorspronkelijk bericht-----
Van: wien-admin at zeus.theochem.tuwien.ac.at [mailto:wien-admin at zeus.theochem.tuwien.ac.at]Namens thomas.mazet
Verzonden: woensdag 19 november 2003 11:48
Aan: WIEN2K-Mailing List
Onderwerp: [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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