so comment lines.
>
> Please confirm whether my understanding is correct.
>
> Thanks,
>
> Jianxin
>
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Did you change NR2V to R2V in case.in0?
On 12/19/2012 6:22 PM, liujuan804 at sina.com wrote:
> Dear Prof. Blaha
> In the wien2k userguide, we are told that the total or
> exchange-correlation potential file can be generated by lapw0.
> Today I check all results of my calculations (many cases), t
On 12/18/2012 07:06 PM, Peter Blaha wrote:
> Most likely not a problem. All it has done was to shift the E-parameter
> for some Sr atoms and l-values
> a bit, such that the radial wf. is non-zero at RMT.
Good to know, thanks. I had never encountered the warning before.
>
> Am 18.12.2012 13:40, s
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 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
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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