[Wien] About comparable energy between GGA & nlvdw
shamik chakrabarti
shamik15041981 at gmail.com
Wed Mar 11 07:16:28 CET 2020
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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