[Wien] cohesive energy

[Laurence Marks]

Yes

On Fri, May 13, 2016 at 12:42 PM, Zsolt Rak <zsolt.rak at gmail.com> wrote:

> 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
>>
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>>
>


-- 
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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