Xtal Volume : 228.168250000000 Lattice Vectors: A : 4.85000000000000 4.85000000000000 0.000000000000000 B : 0.000000000000000 4.85000000000000 4.85000000000000 C : 4.85000000000000 0.000000000000000 4.85000000000000 # Starting SCF on date 06/28/2005, 13:08:28.801 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Se1 Se 0.0000000E+00 0.0000000E+00 0.0000000E+00 # Mg1 Mg 4.8500000E+00 4.8500000E+00 4.8500000E+00 # SCF results generated on date 06/28/2005, 13:18:27.227 RelaxElectrons: Converged in 42 iterations with a final Energy error of 8.304586458507401E-006 RelaxElectrons: Cohesive Energy: 0.600495285777470 RelaxElectrons: # iterations : 42 / 50 RelaxElectrons: Tolerance : 8.304586458507401E-006 / 1.000000000000000E-005 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * -5.23949499002533 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 5 19 * -3.27426108289613 * 6.250000000000000E-002 * 1 T 20 * -3.27426108286853 * 6.250000000000000E-002 * 1 T 21 * -3.27333064156749 * 6.250000000000000E-002 * 1 T 22 * -3.27332589301726 * 6.250000000000000E-002 * 1 T 23 * -3.27332589299884 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 3 24 * -2.86952763140726 * 6.250000000000000E-002 * 1 T 25 * -2.86941942234299 * 6.250000000000000E-002 * 1 T 26 * -2.86941942234297 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * -0.806958349499468 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 28 * 9.995731811967159E-002 * 6.250000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 2 29 * 0.188799288165655 * 6.250000000000000E-002 * 1 T 30 * 0.188799288165658 * 6.250000000000000E-002 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * -5.23947279146243 * 0.187500000000000 * 2 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 5 35 * -3.27428828331797 * 0.187500000000000 * 2 T 36 * -3.27426277897216 * 0.187500000000000 * 2 T 37 * -3.27331622824798 * 0.187500000000000 * 2 T 38 * -3.27329654416260 * 0.187500000000000 * 2 T 39 * -3.27328885873568 * 0.187500000000000 * 2 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 3 40 * -2.86984260506066 * 0.187500000000000 * 2 T 41 * -2.86952625967513 * 0.187500000000000 * 2 T 42 * -2.86936394569291 * 0.187500000000000 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 43 * -0.743389084059207 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 44 * -0.105036003664230 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 7.963864844894523E-002 * 0.187500000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 46 * 0.165345780161118 * 0.187500000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 14 * -5.23945965725781 * 0.187500000000000 * 3 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 5 47 * -3.27428837545574 * 0.187500000000000 * 3 T 48 * -3.27427742331147 * 0.187500000000000 * 3 T 52 * -3.27330767723380 * 0.187500000000000 * 3 T 53 * -3.27327777504485 * 0.187500000000000 * 3 T 54 * -3.27326733686741 * 0.187500000000000 * 3 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 3 55 * -2.87007243848002 * 0.187500000000000 * 3 T 56 * -2.86945858103804 * 0.187500000000000 * 3 T 57 * -2.86942498983448 * 0.187500000000000 * 3 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * -0.691692622034666 * 0.187500000000000 * 3 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 59 * -0.224011099892748 * 0.187500000000000 * 3 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 2 60 * 7.731429854958140E-002 * 0.187500000000000 * 3 T 61 * 0.118586775598504 * 0.187500000000000 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * -5.23948186450552 * 0.187500000000000 * 4 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 5 63 * -3.27428631725048 * 0.187500000000000 * 4 T 64 * -3.27424897566441 * 0.187500000000000 * 4 T 65 * -3.27333670848443 * 0.187500000000000 * 4 T 69 * -3.27330065059106 * 0.187500000000000 * 4 T 70 * -3.27329810804977 * 0.187500000000000 * 4 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 3 71 * -2.86967817297571 * 0.187500000000000 * 4 T 72 * -2.86948051571540 * 0.187500000000000 * 4 T 73 * -2.86943196662905 * 0.187500000000000 * 4 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * -0.772892913318161 * 0.187500000000000 * 4 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 75 * -1.415339407761290E-002 * 0.187500000000000 * 4 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 2 76 * 0.137117519254631 * 0.187500000000000 * 4 T 77 * 0.143181662671937 * 0.187500000000000 * 4 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * -5.23946228930927 * 0.187500000000000 * 5 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 5 80 * -3.27429508410331 * 0.187500000000000 * 5 T 81 * -3.27423145066413 * 0.187500000000000 * 5 T 83 * -3.27334808868150 * 0.187500000000000 * 5 T 86 * -3.27326132462286 * 0.187500000000000 * 5 T 87 * -3.27325829497147 * 0.187500000000000 * 5 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 3 88 * -2.86984614830958 * 0.187500000000000 * 5 T 89 * -2.86956997977249 * 0.187500000000000 * 5 T 90 * -2.86956789226063 * 0.187500000000000 * 5 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 91 * -0.716379035019877 * 0.187500000000000 * 5 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 92 * -0.113076308508395 * 0.187500000000000 * 5 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 2 93 * 5.365604333095185E-002 * 0.187500000000000 * 5 T 94 * 7.915893135951404E-002 * 0.187500000000000 * 5 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 95 * -5.23944842575155 * 0.375000000000000 * 6 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 5 96 * -3.27427352319385 * 0.375000000000000 * 6 T 97 * -3.27424685941833 * 0.375000000000000 * 6 T 98 * -3.27331997767291 * 0.375000000000000 * 6 T 103 * -3.27326862584685 * 0.375000000000000 * 6 T 104 * -3.27323075473567 * 0.375000000000000 * 6 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 3 105 * -2.86993128713545 * 0.375000000000000 * 6 T 106 * -2.86976424929515 * 0.375000000000000 * 6 T 107 * -2.86956579712746 * 0.375000000000000 * 6 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 1 108 * -0.663039367680294 * 0.375000000000000 * 6 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 109 * -0.153401564558212 * 0.375000000000000 * 6 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 110 * -7.026514169667587E-002 * 0.375000000000000 * 6 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 111 * 2.856398053081024E-002 * 0.375000000000000 * 6 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * -5.23945894723541 * 0.375000000000000 * 7 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 5 112 * -3.27428877959115 * 0.375000000000000 * 7 T 113 * -3.27425621886550 * 0.375000000000000 * 7 T 114 * -3.27331631954608 * 0.375000000000000 * 7 T 115 * -3.27327720873421 * 0.375000000000000 * 7 T 116 * -3.27326020517829 * 0.375000000000000 * 7 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 3 120 * -2.86993999778958 * 0.375000000000000 * 7 T 121 * -2.86962820414683 * 0.375000000000000 * 7 T 122 * -2.86944243803440 * 0.375000000000000 * 7 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 123 * -0.697860761213858 * 0.375000000000000 * 7 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 124 * -0.161359935479735 * 0.375000000000000 * 7 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * 5.823431951556361E-003 * 0.375000000000000 * 7 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 126 * 0.100055473514521 * 0.375000000000000 * 7 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 127 * -5.23944772574216 * 0.187500000000000 * 8 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 5 128 * -3.27428228222447 * 0.187500000000000 * 8 T 129 * -3.27421877789279 * 0.187500000000000 * 8 T 130 * -3.27335618327910 * 0.187500000000000 * 8 T 131 * -3.27323289314970 * 0.187500000000000 * 8 T 132 * -3.27322978727162 * 0.187500000000000 * 8 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 3 133 * -2.86998273711287 * 0.187500000000000 * 8 T 137 * -2.86969794273514 * 0.187500000000000 * 8 T 138 * -2.86963540683238 * 0.187500000000000 * 8 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 139 * -0.667063486472366 * 0.187500000000000 * 8 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 140 * -0.172993023124675 * 0.187500000000000 * 8 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 2 141 * -9.197609060922604E-003 * 0.187500000000000 * 8 T 142 * 4.487781582841902E-002 * 0.187500000000000 * 8 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 84 * -5.23946777072434 * 6.250000000000000E-002 * 9 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 5 85 * -3.27428474992855 * 6.250000000000000E-002 * 9 T 99 * -3.27428474990100 * 6.250000000000000E-002 * 9 T 100 * -3.27331324098792 * 6.250000000000000E-002 * 9 T 101 * -3.27328386081669 * 6.250000000000000E-002 * 9 T 102 * -3.27328386079826 * 6.250000000000000E-002 * 9 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 3 117 * -2.87001740924807 * 6.250000000000000E-002 * 9 T 118 * -2.86938796487062 * 6.250000000000000E-002 * 9 T 119 * -2.86938796487060 * 6.250000000000000E-002 * 9 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 134 * -0.720953416470725 * 6.250000000000000E-002 * 9 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 135 * -0.190855800016163 * 6.250000000000000E-002 * 9 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 2 136 * 0.145910485622353 * 6.250000000000000E-002 * 9 T 143 * 0.145910485622356 * 6.250000000000000E-002 * 9 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 144 * -5.23945317676625 * 0.187500000000000 * 10 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 5 145 * -3.27427120064876 * 0.187500000000000 * 10 T 146 * -3.27427057517046 * 0.187500000000000 * 10 T 147 * -3.27330307522680 * 0.187500000000000 * 10 T 148 * -3.27327342283947 * 0.187500000000000 * 10 T 149 * -3.27325633760844 * 0.187500000000000 * 10 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 3 150 * -2.86996430538471 * 0.187500000000000 * 10 T 151 * -2.86970784118692 * 0.187500000000000 * 10 T 152 * -2.86945332070674 * 0.187500000000000 * 10 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * -0.675087086597662 * 0.187500000000000 * 10 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * -0.179282605433902 * 0.187500000000000 * 10 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * -5.336250767295091E-002 * 0.187500000000000 * 10 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 9.978586982061465E-002 * 0.187500000000000 * 10 T RelaxElectrons: Ntot = 26.0000000000000 Exiting PAW program