Xtal Volume : 2000.00000000000 Lattice Vectors: A : 20.0000000000000 0.000000000000000 0.000000000000000 B : 0.000000000000000 10.0000000000000 0.000000000000000 C : 0.000000000000000 0.000000000000000 10.0000000000000 # Starting SCF on date 02/19/2007, 12:48:08.435 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # O1 O 0.0000000E+00 0.0000000E+00 0.0000000E+00 # C1 C 2.0000000E+00 0.0000000E+00 0.0000000E+00 # SCF results generated on date 02/19/2007, 12:49:47.522 RelaxElectrons: Converged in 14 iterations with a final Energy error of 9.295153802213463E-008 RelaxElectrons: Cohesive Energy: 0.840706323548318 RelaxElectrons: # iterations : 14 / 50 RelaxElectrons: Tolerance : 9.295153802213463E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 12 * -2.21085045599143 * 2.00000000000000 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 13 * -1.00463246263948 * 2.00000000000000 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 2 14 * -0.895056754216597 * 2.00000000000000 * 1 T 15 * -0.894266947883848 * 2.00000000000000 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 16 * -0.612143123988460 * 2.00000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 2 28 * -6.709952824950512E-002 * 0.000000000000000 * 1 T 29 * -6.204291248480590E-002 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 2 30 * 4.470137673401971E-002 * 0.000000000000000 * 1 T 31 * 8.987277929949171E-002 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 2 32 * 0.196395130753314 * 0.000000000000000 * 1 T 33 * 0.225179144650849 * 0.000000000000000 * 1 T RelaxElectrons: Ntot = 10.0000000000000 Exiting PAW program