Dear Prof. Blaha, Thank you so much for your reply. I was just writing the e-mail to give you complete information about that. Thanks once again, Jyoti
On Thu, 20 Dec 2012 15:34:06 +0530 wrote >R_WS is a sphere, which for monoatomic cells is equal the cell-volume and thus these spheres are overlapping. The RMTs are of course smaller (non-overlapping). Obviously, I cannot remember the exact values or RMT after almost 20 years. Most likely they are the default-RMTs of WIEN2k, although I doubt that WIEN95 had something like setrmt_lapw..... Am 19.12.2012 22:16, schrieb Gavin Abo: > The paper at this link has an Eq. 4 for Ewald energy: > http://dx.doi.org/10.1088/0953-8984/8/7/006 > > On 12/18/2012 11:38 PM, Peter Blaha wrote: >> I don't know which paper you mean. >> >> I'm not going to check all my papers for an equ.4 ..... >> >> Am 19.12.2012 05:11, schrieb Jyoti: >>> Dear Prof. Blaha, >>> >>> I have a small question: in your paper in journal of >>> physics:Condensed Matter ,you have given a formula for calculation >>> of Ewald Energy (Equation 4). For this, how do you >>> choose Rmt with respect to Rws. Do you choose Rmt ~ Rws ,for this. >>> If you have any reference to suggest for this, that also is ok. Thank >>> you very much for your time and kind attention, Prof. Blaha. >>> >>> >>> Thanks, >>> Jyoti > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121220/a17f4d93/attachment.htm>