On 12/20/2013 02:54 AM, Manu Hegde wrote: > ! total energy = 4948.67653659 Ry > Harris-Foulkes estimate = 4948.67653659 Ry > estimated scf accuracy < 2.7E-14 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -418.28824981 Ry > hartree contribution = 172.04233534 Ry > xc contribution = -53.20237765 Ry > ewald contribution = 5304.14344253 Ry > one-center paw contrib. = -56.01162391 Ry > smearing contrib. (-TS) = -0.00698992 Ry
You have a very high repulsive Ewald (i.e. Ion-Ion) contribution. This may be a problem with the pseudopotential or may very well be normal. I remind you that absolute energies have no meaning in periodic boundary conditions. You should compute the binding energy of this compound w.r.t. its elements (i.e. 3x O2 molecule + 1/2 Gallium unit cell) > ATOMIC_SPECIES > Ga 31.00000 Ga.pbe-mt_fhi.UPF > O 8.00000 O.pbe-kjpaw.UPF Just to point out that 31 and 8 are not the atomic masses of Gallium and Oxygen, they are their atomic numbers. This won't make a difference unless you compute phonons or simulate molecular dynamics cheers -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
