[Wien] Query from your JPCM paper

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

[Wien] Query from your JPCM paper

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

[Wien] Query from your JPCM paper

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

[Wien] Query from your JPCM paper

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