>I've been trying to calculate the BVS using xtal-3d on some of our niobates.
>But the CCSL listing returns an error message.
>
> File 'xtal-3d.val' gives no value for Nb1 - O
Table http://barns.ill.fr/dif/bin/xtal-3d.val only contains Ro for Nb+5.
If xtal-3d doesn't calculate the valence sum to be near +5 for Nb, it will
search for an Ro for the next highest valence (which it won't find).
Just over-ride this table by explicitly specifying Ro=1.911 as follows:
Nb-O 1.911,0,1,0 in the "Bonds" box.
I will change this behaviour so that it uses the last value of Ro even if
the calculated valence sum does not correspond.
Alan Hewat, ILL Grenoble, FRANCE <hewat@ill.fr> tel (33) 4.76.20.72.13
ftp://ftp.ill.fr/pub/dif fax (33) 4.76.48.39.06 http://www.ill.fr/dif/