[Wien] about DX parameter for the radial mesh
georg at chem.au.dk
georg at chem.au.dk
Wed Nov 19 12:50:00 CET 2003
you also know that at r(npt)=r_mt from that dx can be calculated
npt is usually 781
the radial mesh doesn't extend beyond the MT sphere.
maybe lstart has confused you. Here the mesh extends a few hundred points (I
think) beyond the sphere
the Cottenier notes explain quite a lot of this atomic stuff
Georg
Quoting "thomas.mazet" <mazet at lcsm.uhp-nancy.fr>:
> 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
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