[Wien] Extract energy contribution of a single atom

[Laurence Marks]

Energy is always a relative term, so you have to reference it. In
thermodynamics the standard reference is STP; in DFT you can chose anything
relevant so long as you clearly state what you are doing.  Since they want
to compare the energies for different spin states, they chose the lowest
(which is reasonable).

N.B., of course comparisons have to be with identical technical parameters,
e.g. RKMAX, RMT, GMAX, U ...

On Thu, May 14, 2020 at 10:41 AM Fan <fxinwei123 at gmail.com> wrote:

> Dear WIEN2k users,
>
> Recently I read several papers, which explore the ground state with wien2k
> by comparing the energy contribution of a single atom. For example, in
> table1 of reference
>
> https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502
> <https://urldefense.com/v3/__https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpC4rbUdTRuV5JHsAv-Y9PMuqlVfRKBfHcy-qYNThCYdEbj0EcewcYZ6FSepiI4OZn_sGg$>
>
> they were looking for energy advantageous magnetic configuration by the
> energy difference per Ni.
> I was wondering how they did that, is this achievable in wien2k? or they
> just calculated the total energy difference and then divided by the number
> of a specific atom?  And why they did this instead of comparing the total
> energy or energy difference per formula, which are more straightforward and
> sensible to me.
>
> Hope someone can enlighten me.
>
> Fan
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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