[Wien] About comparable energy between GGA & nlvdw

[Laurence Marks]

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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HqgG51MpfzOARNVyYdlXbQ1ImIzUvaT-uwOH6wiCylWnWE3NoGcM_ircw6n7xvVzj0zI6Q$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HqgG51MpfzOARNVyYdlXbQ1ImIzUvaT-uwOH6wiCylWnWE3NoGcM_ircw6n7xvVd_7PqzA$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200311/137633a6/attachment.html>