[Wien] 2 ways to calculate bindning energy

> >>> Fri, 14 Mar 2008 B. Yanchitsky has written: > Atom name Z E[1]-E[i] (eV) > Be(hcp)4 -4.01952760 > Al(fcc) 13 -9.1210168 > Cu(fcc) 29 -32.5998664 > Au(fcc) 79 -57.3670440 > this is just wrong, interatomic potential is something like 0.01-0.1

[Wien] 2 ways to calculate bindning energy

I have not followed in detail the sometimes unclear discussions on that topic, but I doubt that energy zeros or supercell sizes for single atoms are a "real" issue (the latter may be both, a fundamental and a numerical issue, when you need superior precision, but not for "normal" accuracy). lstart

[Wien] role of so

are located within the band gap. What is explanation for this? Regards, Igor -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080319/f968c2e9/attachment-0001.html