[Wien] Query from your JPCM paper

[Peter Blaha]

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