[Wien] Individual energies

[Laurence Marks]

The answer is that you cannot determine individual atom energies, since the
total energy depends upon the eigenvalues of the quasiparticle/orbital
states that are collective, not isolated to individual atoms. The most one
can do is reference to the bulk states to get the chemical potentials.

On Tue, Jan 9, 2018 at 10:34 AM, 24h Nhảm <kesitinhkhongduyen at gmail.com>
wrote:

> Dear all,
> We can determine total energy from *.scf file. But I don't know where can
> find individual energies for every atom. Please tell me how to determine
> individual energies (example Zn and S of ZnS). Thank you.
> Best regards,
> Tuan Vu
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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