[Wien] cohesive energy

[Zsolt Rak]

Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
atom?

On Thu, May 12, 2016 at 11:47 AM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160513/97254491/attachment.html>
-------------- next part --------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html