Xtal Volume : 153.531250000000 Lattice Vectors: A : 4.25000000000000 4.25000000000000 0.000000000000000 B : 0.000000000000000 4.25000000000000 4.25000000000000 C : 4.25000000000000 0.000000000000000 4.25000000000000 # Starting SCF on date 04/16/2007, 17:11:20.302 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Li1 Li 2.1250000E+00 2.1250000E+00 2.1250000E+00 # Li2 Li -2.1250000E+00 -2.1250000E+00 -2.1250000E+00 # O1 O 0.0000000E+00 0.0000000E+00 0.0000000E+00 # SCF results generated on date 04/16/2007, 17:13:11.320 RelaxElectrons: Converged in 21 iterations with a final Energy error of 6.642684979851765E-008 RelaxElectrons: Cohesive Energy: 1.07580948147356 RelaxElectrons: # iterations : 21 / 50 RelaxElectrons: Tolerance : 6.642684979851765E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 2 73 * -3.02296792941106 * 6.250000000000000E-002 * 1 T 74 * -2.99071875607834 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 75 * -1.08690354939151 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 3 76 * 1.393661026290545E-003 * 6.250000000000000E-002 * 1 T 77 * 3.276750155907900E-002 * 6.250000000000000E-002 * 1 T 78 * 3.276764579132772E-002 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * 0.497097727855496 * 0.000000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 3 80 * 0.933680942783959 * 0.000000000000000 * 1 T 113 * 0.943494982917029 * 0.000000000000000 * 1 T 114 * 0.943494983120258 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 2 115 * 1.37426396365844 * 0.000000000000000 * 1 T 116 * 1.37426396365844 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 117 * 1.52638074272701 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 2 118 * 1.82649594520163 * 0.000000000000000 * 1 T 119 * 1.82649594580091 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * 2.07693171391516 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 2 65 * -3.01575190726157 * 0.187500000000000 * 2 T 66 * -2.99616227845474 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 67 * -1.07858121736372 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 68 * -0.108347773860068 * 0.187500000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 2 69 * -1.309617183325999E-002 * 0.187500000000000 * 2 T 70 * 2.011250114622590E-002 * 0.187500000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 71 * 0.602699668296094 * 0.000000000000000 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 72 * 0.883397215906862 * 0.000000000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 2 121 * 0.996995798854261 * 0.000000000000000 * 2 T 122 * 1.02305317430466 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 123 * 1.17548213573451 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 124 * 1.46566806121815 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * 1.72118633258952 * 0.000000000000000 * 2 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 126 * 1.86500478898991 * 0.000000000000000 * 2 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 2 127 * 2.05978339339743 * 0.000000000000000 * 2 T 128 * 2.08809876497478 * 0.000000000000000 * 2 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 2 17 * -3.00764706020162 * 0.187500000000000 * 3 T 18 * -3.00322470315524 * 0.187500000000000 * 3 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 19 * -1.07316854680763 * 0.187500000000000 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 20 * -0.168408571757710 * 0.187500000000000 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 2 21 * -9.927489320465391E-003 * 0.187500000000000 * 3 T 22 * -9.303454824547861E-003 * 0.187500000000000 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 23 * 0.679562510893956 * 0.000000000000000 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * 0.840584318659836 * 0.000000000000000 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 2 129 * 0.962957066517322 * 0.000000000000000 * 3 T 130 * 1.00697612537940 * 0.000000000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 131 * 1.34670674065145 * 0.000000000000000 * 3 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 132 * 1.43114057624972 * 0.000000000000000 * 3 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * 1.80158282440529 * 0.000000000000000 * 3 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 3 134 * 1.94084369725847 * 0.000000000000000 * 3 T 135 * 1.99907060961631 * 0.000000000000000 * 3 T 136 * 2.02249235621135 * 0.000000000000000 * 3 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 2 25 * -3.01926385945342 * 0.187500000000000 * 4 T 26 * -2.99337683771968 * 0.187500000000000 * 4 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * -1.08230037974518 * 0.187500000000000 * 4 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 3 28 * -5.184690123181172E-002 * 0.187500000000000 * 4 T 29 * 3.260871405533517E-003 * 0.187500000000000 * 4 T 30 * 1.651207309578006E-002 * 0.187500000000000 * 4 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * 0.539751450592266 * 0.000000000000000 * 4 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 3 32 * 0.943714609752854 * 0.000000000000000 * 4 T 137 * 0.960832043952196 * 0.000000000000000 * 4 T 138 * 1.01222435399253 * 0.000000000000000 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 139 * 1.16929744435456 * 0.000000000000000 * 4 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 140 * 1.50884881442170 * 0.000000000000000 * 4 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * 1.65000540952826 * 0.000000000000000 * 4 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 2 142 * 1.86993663660400 * 0.000000000000000 * 4 T 143 * 1.91541372672640 * 0.000000000000000 * 4 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 144 * 2.11330712992745 * 0.000000000000000 * 4 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 2 33 * -3.01398718364921 * 0.187500000000000 * 5 T 34 * -2.99710897480763 * 0.187500000000000 * 5 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 35 * -1.07595821416142 * 0.187500000000000 * 5 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 3 36 * -9.219325301676925E-002 * 0.187500000000000 * 5 T 37 * -3.673414542408683E-002 * 0.187500000000000 * 5 T 38 * -2.550681746128161E-002 * 0.187500000000000 * 5 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 39 * 0.512454021463315 * 0.000000000000000 * 5 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 2 40 * 0.975443524335257 * 0.000000000000000 * 5 T 145 * 1.00808196585202 * 0.000000000000000 * 5 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 2 146 * 1.10931794059724 * 0.000000000000000 * 5 T 147 * 1.15913506852411 * 0.000000000000000 * 5 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 2 148 * 1.66621852257115 * 0.000000000000000 * 5 T 149 * 1.70851062981294 * 0.000000000000000 * 5 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * 1.84919146281588 * 0.000000000000000 * 5 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 2.11591618517594 * 0.000000000000000 * 5 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 2.34750189729702 * 0.000000000000000 * 5 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 2 41 * -3.00717653798571 * 0.375000000000000 * 6 T 42 * -3.00283357385533 * 0.375000000000000 * 6 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 43 * -1.07074582459047 * 0.375000000000000 * 6 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 3 44 * -0.125907788228334 * 0.375000000000000 * 6 T 45 * -6.676057682669352E-002 * 0.375000000000000 * 6 T 46 * -5.584606294830857E-002 * 0.375000000000000 * 6 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 47 * 0.560826170980773 * 0.000000000000000 * 6 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 0.874217190804057 * 0.000000000000000 * 6 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 2 153 * 1.08504042137743 * 0.000000000000000 * 6 T 154 * 1.13802340626988 * 0.000000000000000 * 6 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * 1.33519097518337 * 0.000000000000000 * 6 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 1.49657222451379 * 0.000000000000000 * 6 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 157 * 1.77299193331230 * 0.000000000000000 * 6 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 158 * 1.90239197412834 * 0.000000000000000 * 6 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 2 159 * 2.02685904928233 * 0.000000000000000 * 6 T 160 * 2.04075743595953 * 0.000000000000000 * 6 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 2 49 * -3.01074787974487 * 0.375000000000000 * 7 T 50 * -3.00007612710324 * 0.375000000000000 * 7 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 51 * -1.07378008695469 * 0.375000000000000 * 7 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 52 * -0.136588349814766 * 0.375000000000000 * 7 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 2 53 * -4.192984479716492E-002 * 0.375000000000000 * 7 T 54 * -1.142478683354793E-002 * 0.375000000000000 * 7 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 55 * 0.608988054040955 * 0.000000000000000 * 7 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 56 * 0.860939052696311 * 0.000000000000000 * 7 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 2 161 * 1.03527975769801 * 0.000000000000000 * 7 T 162 * 1.07162756025489 * 0.000000000000000 * 7 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 163 * 1.23352491595834 * 0.000000000000000 * 7 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 164 * 1.51341524615659 * 0.000000000000000 * 7 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 165 * 1.76756043770015 * 0.000000000000000 * 7 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 166 * 1.90357092719944 * 0.000000000000000 * 7 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 2 167 * 2.03803611474541 * 0.000000000000000 * 7 T 168 * 2.06906426878870 * 0.000000000000000 * 7 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 2 57 * -3.01022589716325 * 0.187500000000000 * 8 T 58 * -2.99973676416754 * 0.187500000000000 * 8 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 59 * -1.07160722919232 * 0.187500000000000 * 8 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 3 60 * -9.740764762633150E-002 * 0.187500000000000 * 8 T 61 * -6.769674861744150E-002 * 0.187500000000000 * 8 T 62 * -6.397626328836235E-002 * 0.187500000000000 * 8 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 63 * 0.451253305250616 * 0.000000000000000 * 8 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 2 64 * 1.01961898074112 * 0.000000000000000 * 8 T 169 * 1.05716600940104 * 0.000000000000000 * 8 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 170 * 1.17110415020191 * 0.000000000000000 * 8 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 171 * 1.25723214571702 * 0.000000000000000 * 8 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 2 172 * 1.64632362854680 * 0.000000000000000 * 8 T 173 * 1.70690771312355 * 0.000000000000000 * 8 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 174 * 1.85350011152766 * 0.000000000000000 * 8 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 1 175 * 2.14538289807639 * 0.000000000000000 * 8 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 176 * 2.36947379129489 * 0.000000000000000 * 8 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 2 177 * -3.01241012680467 * 6.250000000000000E-002 * 9 T 178 * -2.99909851535183 * 6.250000000000000E-002 * 9 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 1 179 * -1.07606748838322 * 6.250000000000000E-002 * 9 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 180 * -0.152162727568937 * 6.250000000000000E-002 * 9 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 2 181 * 8.923759117283318E-003 * 6.250000000000000E-002 * 9 T 182 * 8.924135574462190E-003 * 6.250000000000000E-002 * 9 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 1 183 * 0.664713628328872 * 0.000000000000000 * 9 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 184 * 0.879942269295593 * 0.000000000000000 * 9 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 2 185 * 0.951415290552535 * 0.000000000000000 * 9 T 186 * 0.951415290567040 * 0.000000000000000 * 9 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 2 187 * 1.35275704223840 * 0.000000000000000 * 9 T 188 * 1.35275717966152 * 0.000000000000000 * 9 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 1 189 * 1.75658179821222 * 0.000000000000000 * 9 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 3 190 * 1.96687707722690 * 0.000000000000000 * 9 T 191 * 2.01591592322643 * 0.000000000000000 * 9 T 192 * 2.01591695896423 * 0.000000000000000 * 9 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 2 89 * -3.00612864484846 * 0.187500000000000 * 10 T 90 * -3.00424876236574 * 0.187500000000000 * 10 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 1 91 * -1.07160551373006 * 0.187500000000000 * 10 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 92 * -0.149026426229338 * 0.187500000000000 * 10 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 2 93 * -5.529816143755082E-002 * 0.187500000000000 * 10 T 94 * -2.292542703566670E-002 * 0.187500000000000 * 10 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 1 95 * 0.627414288152010 * 0.000000000000000 * 10 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * 0.847520218943605 * 0.000000000000000 * 10 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 97 * 1.02450377677832 * 0.000000000000000 * 10 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 1 98 * 1.09648444333276 * 0.000000000000000 * 10 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 2 99 * 1.35876062485186 * 0.000000000000000 * 10 T 100 * 1.40018472958891 * 0.000000000000000 * 10 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 101 * 1.80406845423527 * 0.000000000000000 * 10 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 3 102 * 1.96099047718812 * 0.000000000000000 * 10 T 103 * 1.99862966714763 * 0.000000000000000 * 10 T 104 * 2.06711713801712 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 12.0000000000000 Exiting PAW program