[Wien] About comparable energy between GGA & nlvdw

[shamik chakrabarti]

Dear Laurence Sir,

                         Thank you so much for your response. It clears my
doubt.

with kind regards,

On Wed, 11 Mar 2020 at 12:03, Laurence Marks <laurence.marks at gmail.com>
wrote:

> You must use the same functional, RKMAX*min(RMT) (be careful), comparable
> k-pt density.
>
> _____
> 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
>
> On Wed, Mar 11, 2020, 01:17 shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Wien2k users,
>>
>>                        If I want to calculate the formation energy of A
>> from the reaction B+C=A by the formula E(A)-E(B)-E(C) should I have to
>> simulate all the three components by the same correlation i.e. either by
>> GGA or by nlvdw (same correlation for all the components)
>>  OR
>> I should choose the correlation which gives lower energy of the
>> components either by GGA or by nlvdw.
>>
>> The main issue is that I am talking about relative energy & not the
>> accurate individual energy.
>>
>> Looking forward to your response eagerly.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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