> >>> 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 eV, > and been multiplied by number of nearest neighbors, something like 10, > gives 0.1-1 eV (1000K-10000K), but not a million of kelvins. > I don't think this may be related to DFT, there is some spurious term > (electrostatic?) that pushes energy up on large volumes.
We have discussed this problem, and came to conclusion that this is connected with the energy zero determination. In the high-level mathematical physics, there is a theorem that asserts: increase of the periodical cell size with a single atom does not give the actual zero, and cannot be compared with a real isolated atom moved to infinity. The periodicity itself, irrespective of the dimensions, essentially changes the situation. In order to solve the problem, a real infinity must be inserted into a calculational scheme. Green's function method declares that it can in some variations. Best regards Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru http://fti.udm.ru/ltt/personals/dobysh.htm ------------------------------------------------------------------