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 02/26/2007, 14:18:04.109 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # O1 O 0.0000000E+00 0.0000000E+00 0.0000000E+00 # N1 N 2.0000000E+00 0.0000000E+00 0.0000000E+00 # SCF results generated on date 02/26/2007, 14:21:18.212 RelaxElectrons: Converged in 29 iterations with a final Energy error of 9.745551210471604E-008 RelaxElectrons: Cohesive Energy: 0.559066960825632 RelaxElectrons: # iterations : 29 / 50 RelaxElectrons: Tolerance : 9.745551210471604E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 20 * -2.43674787092759 * 2.00000000000000 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 21 * -1.16979203978834 * 2.00000000000000 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 2 22 * -0.981518688519083 * 2.00000000000000 * 1 T 23 * -0.980486319095296 * 2.00000000000000 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * -0.819252931544009 * 2.00000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 2 25 * -0.181713452087338 * 0.834769219464402 * 1 T 26 * -0.180879700082219 * 0.165230780535615 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 2 27 * 2.652760265201613E-002 * 0.000000000000000 * 1 T 34 * 7.039957756491656E-002 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 6 40 * 0.182511359029443 * 0.000000000000000 * 1 T 41 * 0.220878558936403 * 0.000000000000000 * 1 T 42 * 0.238931399689662 * 0.000000000000000 * 1 T 43 * 0.258198498935233 * 0.000000000000000 * 1 T 44 * 0.266707514981321 * 0.000000000000000 * 1 T 45 * 0.268266300846731 * 0.000000000000000 * 1 T RelaxElectrons: Ntot = 11.0000000000000 Exiting PAW program