[Wien] cohesive energy

[Laurence Marks]

To obtain reasonable results you have to be fully consistent with
everything, e.g. RMT, RKMAX, U's etc.

On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak <zsolt.rak at gmail.com> wrote:

> ​​
> Dear users,
>
> I am calculating the cohesive energy of a series of transition metal (TM)
> oxides and I have the following questions: because the energy of the TMO is
> calculated within the LDA+U framework should I use the same LDA+U for the
> free atoms? Does it make sense to subtract LDA+U/GGA+U energies of oxides
> from LDA/GGA energies of free atoms? Does it make sense to use LDA+U/GGA+U
> for free atom calculations?
> Thanks,
> Zsolt
>



-- 
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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