Xtal Volume : 235.298000000000 Lattice Vectors: A : 4.90000000000000 4.90000000000000 0.000000000000000 B : 0.000000000000000 4.90000000000000 4.90000000000000 C : 4.90000000000000 0.000000000000000 4.90000000000000 # Starting SCF on date 06/22/2005, 13:51:17.702 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Br1 Br 0.0000000E+00 0.0000000E+00 0.0000000E+00 # Li1 Li 4.9000000E+00 4.9000000E+00 4.9000000E+00 # SCF results generated on date 06/22/2005, 13:53:23.074 RelaxElectrons: Converged in 7 iterations with a final Energy error of 8.357554293070280E-007 RelaxElectrons: Cohesive Energy: 0.535046355821748 RelaxElectrons: # iterations : 7 / 20 RelaxElectrons: Tolerance : 8.357554293070280E-007 / 1.000000000000000E-005 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 5 43 * -4.57199761076541 * 6.250000000000000E-002 * 1 T 44 * -4.57199761076478 * 6.250000000000000E-002 * 1 T 45 * -4.57166271481548 * 6.250000000000000E-002 * 1 T 46 * -4.57166198795850 * 6.250000000000000E-002 * 1 T 47 * -4.57166198795803 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * -3.28899806911971 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * -1.11124042845308 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 50 * -0.173975158760722 * 6.250000000000000E-002 * 1 T 51 * -0.122114431434487 * 6.250000000000000E-002 * 1 T 52 * -0.122114431434483 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 53 * 0.289538941854500 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 54 * 0.725675304907454 * 0.000000000000000 * 1 T 158 * 0.754612171086317 * 0.000000000000000 * 1 T 159 * 0.754612171091731 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 5 42 * -4.57199752241177 * 0.187500000000000 * 2 T 57 * -4.57199610059462 * 0.187500000000000 * 2 T 58 * -4.57165929050390 * 0.187500000000000 * 2 T 59 * -4.57165632117380 * 0.187500000000000 * 2 T 60 * -4.57165458793104 * 0.187500000000000 * 2 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * -3.28885218423716 * 0.187500000000000 * 2 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * -1.07853749511126 * 0.187500000000000 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 63 * -0.308240969094800 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 2 64 * -0.189516182132312 * 0.187500000000000 * 2 T 65 * -0.127953674374773 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * 0.375678311695008 * 0.000000000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 2 67 * 0.631458305518520 * 0.000000000000000 * 2 T 68 * 0.650188936547607 * 0.000000000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 5 55 * -4.57199759739027 * 0.187500000000000 * 3 T 70 * -4.57199520836010 * 0.187500000000000 * 3 T 71 * -4.57165731532131 * 0.187500000000000 * 3 T 72 * -4.57165244102215 * 0.187500000000000 * 3 T 73 * -4.57165066030174 * 0.187500000000000 * 3 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * -3.28876510977635 * 0.187500000000000 * 3 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 75 * -1.05596104697222 * 0.187500000000000 * 3 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 76 * -0.384729093199603 * 0.187500000000000 * 3 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 2 77 * -0.187049851843218 * 0.187500000000000 * 3 T 78 * -0.159810224478212 * 0.187500000000000 * 3 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * 0.371360711484515 * 0.000000000000000 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 2 80 * 0.579967343858539 * 0.000000000000000 * 3 T 81 * 0.628098311904395 * 0.000000000000000 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 5 69 * -4.57199908494632 * 0.187500000000000 * 4 T 84 * -4.57199515727051 * 0.187500000000000 * 4 T 85 * -4.57166377506950 * 0.187500000000000 * 4 T 86 * -4.57165685492882 * 0.187500000000000 * 4 T 87 * -4.57165644718392 * 0.187500000000000 * 4 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 88 * -3.28891150587204 * 0.187500000000000 * 4 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -1.09279454433129 * 0.187500000000000 * 4 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -0.249564146611530 * 0.187500000000000 * 4 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 2 91 * -0.154665548188131 * 0.187500000000000 * 4 T 92 * -0.147401215245717 * 0.187500000000000 * 4 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 93 * 0.374944213797006 * 0.000000000000000 * 4 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 2 94 * 0.630704636903416 * 0.000000000000000 * 4 T 95 * 0.660340064583278 * 0.000000000000000 * 4 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 5 83 * -4.57200141326446 * 0.187500000000000 * 5 T 97 * -4.57199172183284 * 0.187500000000000 * 5 T 98 * -4.57166576015492 * 0.187500000000000 * 5 T 99 * -4.57164912034869 * 0.187500000000000 * 5 T 100 * -4.57164865208323 * 0.187500000000000 * 5 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 101 * -3.28877933048622 * 0.187500000000000 * 5 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * -1.06265640649476 * 0.187500000000000 * 5 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 103 * -0.329019938528536 * 0.187500000000000 * 5 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 2 104 * -0.209298552145125 * 0.187500000000000 * 5 T 105 * -0.196064506342160 * 0.187500000000000 * 5 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * 0.474189700807696 * 0.000000000000000 * 5 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 2 107 * 0.581632856724059 * 0.000000000000000 * 5 T 108 * 0.600874431578593 * 0.000000000000000 * 5 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 5 41 * -4.57200054426771 * 0.375000000000000 * 6 T 82 * -4.57199177209310 * 0.375000000000000 * 6 T 96 * -4.57166019968799 * 0.375000000000000 * 6 T 109 * -4.57165038249600 * 0.375000000000000 * 6 T 110 * -4.57164333307396 * 0.375000000000000 * 6 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 111 * -3.28868595086795 * 0.375000000000000 * 6 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 112 * -1.03793256979497 * 0.375000000000000 * 6 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 2 113 * -0.358761281976401 * 0.375000000000000 * 6 T 114 * -0.295822846282098 * 0.375000000000000 * 6 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 115 * -0.212078356875120 * 0.375000000000000 * 6 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 116 * 0.492847807962502 * 0.000000000000000 * 6 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 2 117 * 0.634764860497110 * 0.000000000000000 * 6 T 118 * 0.668889434822324 * 0.000000000000000 * 6 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 5 28 * -4.57199895633666 * 0.375000000000000 * 7 T 119 * -4.57199386121952 * 0.375000000000000 * 7 T 120 * -4.57165942754676 * 0.375000000000000 * 7 T 121 * -4.57165213368468 * 0.375000000000000 * 7 T 122 * -4.57164904525880 * 0.375000000000000 * 7 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 123 * -3.28875879999801 * 0.375000000000000 * 7 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 124 * -1.05599105391121 * 0.375000000000000 * 7 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * -0.348656052205272 * 0.375000000000000 * 7 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 126 * -0.243580614701948 * 0.375000000000000 * 7 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 139 * -0.169429686885393 * 0.375000000000000 * 7 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 140 * 0.448748056611376 * 0.000000000000000 * 7 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 0.580408652291013 * 0.000000000000000 * 7 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * 0.667333114007373 * 0.000000000000000 * 7 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 5 141 * -4.57200323258104 * 0.187500000000000 * 8 T 142 * -4.57198923983372 * 0.187500000000000 * 8 T 143 * -4.57166716896557 * 0.187500000000000 * 8 T 144 * -4.57164364114416 * 0.187500000000000 * 8 T 145 * -4.57164315816796 * 0.187500000000000 * 8 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * -3.28867902895882 * 0.187500000000000 * 8 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 147 * -1.03737750849466 * 0.187500000000000 * 8 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 148 * -0.386129327455687 * 0.187500000000000 * 8 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 2 149 * -0.250484576323607 * 0.187500000000000 * 8 T 150 * -0.222700213180647 * 0.187500000000000 * 8 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 0.453728704838217 * 0.000000000000000 * 8 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 0.547489212814089 * 0.000000000000000 * 8 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * 0.751029482624392 * 0.000000000000000 * 8 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 5 56 * -4.57199664340155 * 6.250000000000000E-002 * 9 T 127 * -4.57199664340083 * 6.250000000000000E-002 * 9 T 128 * -4.57165826038357 * 6.250000000000000E-002 * 9 T 129 * -4.57165390043869 * 6.250000000000000E-002 * 9 T 130 * -4.57165390043820 * 6.250000000000000E-002 * 9 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 131 * -3.28881974787880 * 6.250000000000000E-002 * 9 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 132 * -1.06951766035259 * 6.250000000000000E-002 * 9 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * -0.363549395302378 * 6.250000000000000E-002 * 9 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 2 134 * -0.140618096193272 * 6.250000000000000E-002 * 9 T 135 * -0.140618096193266 * 6.250000000000000E-002 * 9 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 136 * 0.323665093117404 * 0.000000000000000 * 9 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 2 137 * 0.610734746889220 * 0.000000000000000 * 9 T 138 * 0.610734746889221 * 0.000000000000000 * 9 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 5 15 * -4.57199838796250 * 0.187500000000000 * 10 T 16 * -4.57199405054941 * 0.187500000000000 * 10 T 17 * -4.57165691928459 * 0.187500000000000 * 10 T 18 * -4.57165117147926 * 0.187500000000000 * 10 T 19 * -4.57164849176846 * 0.187500000000000 * 10 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 20 * -3.28872014188858 * 0.187500000000000 * 10 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 21 * -1.04577561001050 * 0.187500000000000 * 10 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * -0.357904460208945 * 0.187500000000000 * 10 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 23 * -0.283378657092267 * 0.187500000000000 * 10 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * -0.173946956974643 * 0.187500000000000 * 10 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * 0.435398431395272 * 0.000000000000000 * 10 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 2 26 * 0.643359108200101 * 0.000000000000000 * 10 T 27 * 0.669675432716709 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 20.0000000000000 Exiting PAW program