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 referenc
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 (Equat
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
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
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