> Also, RKMAX of 4.5 is huge with a Rmin of 0.6. Please search back in > the mailing list to a discussion on what RKMAX to use a month or so > ago. Checking http://www.wien2k.at/reg_user/faq/rkmax.html for a first hint is not a bad idea either. (it suggests RKM=3.0 for H-containing cells) Stefaan