[Pw_forum] Rydberg to kJ/mole

[Eduardo Ariel Menendez Proupin]

>Is there any normalisation to be made? Dividing by the number of molecules
per unit cell (if there is one per >asymmetric unit, this would refer to 8
for an orthorombic case, e.g.)?

QE gives the energy of the cell defined in the input.

>I'm not sure, what the "reference" of the calculated Rydberg value is - if
it would be the whole cell, I would get >doubled energy values and
differences when I calculate a 2x1x1 supercell...

 Yes. Yo can make the test. there my be a few details.  If you double the
cell in X direction, divide by 2 the number of k-points in the first
direction. If the number of electron is odd, it may be necessary to do a
spin polarised calculation.


>The other way round: what does "per mole" really mean in a conversion of
"some amount" to "a mole" (e.g.: >Joule to Joule/mol)...
Take the energy in Ry, multiply by the number of Avogadro, and convert to
kJ. My only doubt is per mole o what ? Moles of supercells, molecules or
atoms? I do not know.


-- 


Eduardo Menendez Proupin
Departamento de Química Fisica Aplicada
Facultad de Ciencias
Universidad Autónoma de Madrid
28049 Madrid, Spain
Phone: +34 91 497 6706

On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de
Chile URL: http://fisica.ciencias.uchile.cl/~emenendez
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