[Wien] Query :JPCM paper, Thanks much

[Jyoti]

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

>

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-- 

Peter Blaha

Inst.Materials Chemistry

TU Vienna

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A-1060 Vienna

Austria

+43-1-5880115671

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