[Wien] Bond Valence Sums

[Michael Fischer]

Dear Laurence,

I have always used SoftBV to calculate Bond Valence Sums. It is not directly compatible with the Wien2k output, but it can read CIF files, which are converted into SHELX files before calculating the Bond Valence Sum.
I don't know how well the conversion works for any type of CIF file, but I applied it quite successfully a while ago. As an alternative, I think it should be easy to convert a CIF file in a SHELX compatible format using some other type of crystallographic software.

SoftBV is available online at: http://kristall.uni-mki.gwdg.de/softbv/

Hope this helps you, best regards
Michael Fischer