>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 Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120322/091af3e1/attachment.htm