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-ma...@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....@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
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> Co-Editor, Acta Cryst A
>
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