[Wien] Ionic versus covalent systems

Make sure the Na sphere is not too big ! Eventually, use the same sphere as for Nb. Otherwise use defaults. Such simple system should converge very easily. jadhikari at clarku.edu schrieb: Dear Wien2k users, Thank you very much for the suggestion for my question on ionic versus covalent

[Wien] vol opt problem of spin-pol hematite

etc.) in some cases. Why is it so? Thanks in advance. Regards. swati -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080318/8cd1ac49/attachment.html

[Wien] Structure optimization

-- Thanks and Best Wishes. Sincerely yours, Bo Qiu http://web.ics.purdue.edu/~qiub/homepage/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080318/3013cd6b/attachment.html