Xtal Volume : 68.6562500000000 Lattice Vectors: A : 3.25000000000000 3.25000000000000 0.000000000000000 B : 0.000000000000000 3.25000000000000 3.25000000000000 C : 3.25000000000000 0.000000000000000 3.25000000000000 # Starting SCF on date 05/10/2007, 12:22:14.477 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # C1 C 8.1250000E-01 8.1250000E-01 8.1250000E-01 # C2 C -8.1250000E-01 -8.1250000E-01 -8.1250000E-01 # SCF results generated on date 05/10/2007, 12:22:29.906 RelaxElectrons: Converged in 8 iterations with a final Energy error of 6.474265035194549E-008 RelaxElectrons: Cohesive Energy: 1.40890285960380 RelaxElectrons: # iterations : 8 / 50 RelaxElectrons: Tolerance : 6.474265035194549E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 17 * -0.760824374642354 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * 0.701994807003595 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 2 19 * 0.839941951012295 * 6.250000000000000E-002 * 1 T 20 * 0.839941951012301 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 21 * 1.39539157273678 * 0.000000000000000 * 1 T 22 * 1.39539157273679 * 0.000000000000000 * 1 T 23 * 1.44057171970482 * 0.000000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * 2.07356125063144 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 1 129 * 2.43815563894503 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 2 130 * 2.67776542970966 * 0.000000000000000 * 1 T 131 * 2.67776542970967 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 132 * 2.90668339372971 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 2 133 * 3.39324009926570 * 0.000000000000000 * 1 T 134 * 3.39324009926570 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 135 * 3.79691111188411 * 0.000000000000000 * 1 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 136 * 4.63117331685853 * 0.000000000000000 * 1 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -0.577844891461339 * 0.187500000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 26 * 0.282328040188377 * 0.187500000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * 0.544103447672207 * 0.187500000000000 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 28 * 0.744608491687508 * 0.187500000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 2 29 * 1.52921982660905 * 0.000000000000000 * 2 T 30 * 1.58177886416887 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * 1.67758839475735 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 32 * 2.04465539435935 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * 2.44642259784522 * 0.000000000000000 * 2 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 138 * 2.54097694478735 * 0.000000000000000 * 2 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 139 * 2.79622957365318 * 0.000000000000000 * 2 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 140 * 3.13986125830139 * 0.000000000000000 * 2 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * 3.77349670485352 * 0.000000000000000 * 2 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 142 * 3.98331733749045 * 0.000000000000000 * 2 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 2 143 * 4.33647886080081 * 0.000000000000000 * 2 T 144 * 4.34750694371255 * 0.000000000000000 * 2 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * -0.325781542410351 * 0.187500000000000 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 34 * -0.106478700106720 * 0.187500000000000 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 2 35 * 0.565811348276790 * 0.187500000000000 * 3 T 36 * 0.607622557885549 * 0.187500000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 37 * 1.47977683038108 * 0.000000000000000 * 3 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 38 * 1.66224721571778 * 0.000000000000000 * 3 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 39 * 1.75917495806323 * 0.000000000000000 * 3 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 40 * 2.09630160292400 * 0.000000000000000 * 3 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 1 145 * 2.50269803000308 * 0.000000000000000 * 3 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * 2.84818266404129 * 0.000000000000000 * 3 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 2 147 * 2.95433466694713 * 0.000000000000000 * 3 T 148 * 2.96228128627218 * 0.000000000000000 * 3 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * 3.57702411238357 * 0.000000000000000 * 3 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * 3.87817593531681 * 0.000000000000000 * 3 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 4.39081819698540 * 0.000000000000000 * 3 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 5.10908637520949 * 0.000000000000000 * 3 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 41 * -0.668453047339860 * 0.187500000000000 * 4 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 1 42 * 0.493420897302143 * 0.187500000000000 * 4 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 43 * 0.658321680460747 * 0.187500000000000 * 4 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 44 * 0.737406620960231 * 0.187500000000000 * 4 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 1.35067489735104 * 0.000000000000000 * 4 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 2 46 * 1.64719714534082 * 0.000000000000000 * 4 T 47 * 1.65030231316149 * 0.000000000000000 * 4 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 1.92501310076659 * 0.000000000000000 * 4 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 2 153 * 2.49396348397747 * 0.000000000000000 * 4 T 154 * 2.54711558223897 * 0.000000000000000 * 4 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * 2.87359461731190 * 0.000000000000000 * 4 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 3.04827137038947 * 0.000000000000000 * 4 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 157 * 3.54527539520462 * 0.000000000000000 * 4 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 158 * 3.77265188337667 * 0.000000000000000 * 4 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 159 * 4.34433633920114 * 0.000000000000000 * 4 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 160 * 4.45812167677347 * 0.000000000000000 * 4 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * -0.487842946442753 * 0.187500000000000 * 5 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 50 * 0.311801112241827 * 0.187500000000000 * 5 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 2 51 * 0.479969487302396 * 0.187500000000000 * 5 T 52 * 0.499959900235023 * 0.187500000000000 * 5 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 53 * 1.29493671387488 * 0.000000000000000 * 5 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 54 * 1.60595254297151 * 0.000000000000000 * 5 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 2 55 * 1.93740769771078 * 0.000000000000000 * 5 T 56 * 1.95286999936693 * 0.000000000000000 * 5 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 2 161 * 2.64232566429498 * 0.000000000000000 * 5 T 162 * 2.68331323498000 * 0.000000000000000 * 5 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 163 * 3.18566364555529 * 0.000000000000000 * 5 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 164 * 3.36033729775317 * 0.000000000000000 * 5 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 165 * 3.75825265737924 * 0.000000000000000 * 5 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 2 166 * 3.92799890204775 * 0.000000000000000 * 5 T 167 * 3.98540896757027 * 0.000000000000000 * 5 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 168 * 4.21025357866409 * 0.000000000000000 * 5 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * -0.162329302334532 * 0.375000000000000 * 6 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * 2.712430723818651E-002 * 0.375000000000000 * 6 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 59 * 0.215805077456729 * 0.375000000000000 * 6 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 60 * 0.374368978419430 * 0.375000000000000 * 6 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * 1.46996425412717 * 0.000000000000000 * 6 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * 1.73592144587749 * 0.000000000000000 * 6 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 63 * 1.92682766668976 * 0.000000000000000 * 6 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 64 * 2.12398006370272 * 0.000000000000000 * 6 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 169 * 2.42871696299359 * 0.000000000000000 * 6 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 170 * 2.78302368671084 * 0.000000000000000 * 6 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 171 * 3.09078021961452 * 0.000000000000000 * 6 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 172 * 3.39434364226473 * 0.000000000000000 * 6 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 173 * 4.03913415239878 * 0.000000000000000 * 6 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 174 * 4.11341756205674 * 0.000000000000000 * 6 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 1 175 * 4.48139034587403 * 0.000000000000000 * 6 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 176 * 4.56853532454230 * 0.000000000000000 * 6 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 177 * -0.401431199430422 * 0.375000000000000 * 7 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 178 * 0.120054569812593 * 0.375000000000000 * 7 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 179 * 0.396721902899538 * 0.375000000000000 * 7 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 1 180 * 0.562985502913600 * 0.375000000000000 * 7 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 181 * 1.51154311875294 * 0.000000000000000 * 7 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 182 * 1.65213420596048 * 0.000000000000000 * 7 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 2 183 * 1.91670497808800 * 0.000000000000000 * 7 T 184 * 1.96448784060285 * 0.000000000000000 * 7 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 185 * 2.48314284417219 * 0.000000000000000 * 7 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 186 * 2.67829556154972 * 0.000000000000000 * 7 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 1 187 * 2.96535263961683 * 0.000000000000000 * 7 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 188 * 3.29272560640722 * 0.000000000000000 * 7 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 189 * 3.79219871959556 * 0.000000000000000 * 7 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 190 * 4.00429908307077 * 0.000000000000000 * 7 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 2 191 * 4.31308823031179 * 0.000000000000000 * 7 T 192 * 4.35234315591529 * 0.000000000000000 * 7 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -0.229350339829957 * 0.187500000000000 * 8 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * 7.702435032482674E-002 * 0.187500000000000 * 8 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 1 91 * 0.296190901816963 * 0.187500000000000 * 8 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 92 * 0.415012683609815 * 0.187500000000000 * 8 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 1 93 * 1.27130617324747 * 0.000000000000000 * 8 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 1 94 * 1.42930317446811 * 0.000000000000000 * 8 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 2 95 * 2.18121377257879 * 0.000000000000000 * 8 T 96 * 2.21246297235608 * 0.000000000000000 * 8 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 97 * 2.65775918834528 * 0.000000000000000 * 8 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 1 98 * 2.80433482169443 * 0.000000000000000 * 8 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 1 99 * 3.22771520470009 * 0.000000000000000 * 8 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 100 * 3.53351923300483 * 0.000000000000000 * 8 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 1 101 * 3.78262232893692 * 0.000000000000000 * 8 T Energies for cluster 108 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * 4.14137788196710 * 0.000000000000000 * 8 T Energies for cluster 109 (DiskRec, Energy, Occ, Kpnt) * Size: 1 103 * 4.28136009371379 * 0.000000000000000 * 8 T Energies for cluster 110 (DiskRec, Energy, Occ, Kpnt) * Size: 1 104 * 4.65542827222426 * 0.000000000000000 * 8 T Energies for cluster 111 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * -0.489491807428427 * 6.250000000000000E-002 * 9 T Energies for cluster 112 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 4.999639127024417E-002 * 6.250000000000000E-002 * 9 T Energies for cluster 113 (DiskRec, Energy, Occ, Kpnt) * Size: 2 83 * 0.688938404832965 * 6.250000000000000E-002 * 9 T 84 * 0.688938404832969 * 6.250000000000000E-002 * 9 T Energies for cluster 114 (DiskRec, Energy, Occ, Kpnt) * Size: 2 85 * 1.54538636192324 * 0.000000000000000 * 9 T 86 * 1.54538636192325 * 0.000000000000000 * 9 T Energies for cluster 115 (DiskRec, Energy, Occ, Kpnt) * Size: 1 87 * 1.63981346907992 * 0.000000000000000 * 9 T Energies for cluster 116 (DiskRec, Energy, Occ, Kpnt) * Size: 1 88 * 2.11217054308178 * 0.000000000000000 * 9 T Energies for cluster 117 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * 2.56551489231906 * 0.000000000000000 * 9 T Energies for cluster 118 (DiskRec, Energy, Occ, Kpnt) * Size: 2 106 * 2.74841825924098 * 0.000000000000000 * 9 T 107 * 2.74841825924099 * 0.000000000000000 * 9 T Energies for cluster 119 (DiskRec, Energy, Occ, Kpnt) * Size: 1 108 * 2.90145326072235 * 0.000000000000000 * 9 T Energies for cluster 120 (DiskRec, Energy, Occ, Kpnt) * Size: 2 109 * 3.82187737297326 * 0.000000000000000 * 9 T 110 * 3.82187737297327 * 0.000000000000000 * 9 T Energies for cluster 121 (DiskRec, Energy, Occ, Kpnt) * Size: 1 111 * 4.35398568502549 * 0.000000000000000 * 9 T Energies for cluster 122 (DiskRec, Energy, Occ, Kpnt) * Size: 1 112 * 4.98026169376206 * 0.000000000000000 * 9 T Energies for cluster 123 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -0.244944767863971 * 0.187500000000000 * 10 T Energies for cluster 124 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * -2.351675472178314E-002 * 0.187500000000000 * 10 T Energies for cluster 125 (DiskRec, Energy, Occ, Kpnt) * Size: 1 75 * 0.277900881314960 * 0.187500000000000 * 10 T Energies for cluster 126 (DiskRec, Energy, Occ, Kpnt) * Size: 1 76 * 0.552873393732070 * 0.187500000000000 * 10 T Energies for cluster 127 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * 1.41754317817846 * 0.000000000000000 * 10 T Energies for cluster 128 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * 1.84207705252185 * 0.000000000000000 * 10 T Energies for cluster 129 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * 1.99328418244300 * 0.000000000000000 * 10 T Energies for cluster 130 (DiskRec, Energy, Occ, Kpnt) * Size: 1 80 * 2.09074672966944 * 0.000000000000000 * 10 T Energies for cluster 131 (DiskRec, Energy, Occ, Kpnt) * Size: 1 113 * 2.27613508412019 * 0.000000000000000 * 10 T Energies for cluster 132 (DiskRec, Energy, Occ, Kpnt) * Size: 1 114 * 2.68798354551071 * 0.000000000000000 * 10 T Energies for cluster 133 (DiskRec, Energy, Occ, Kpnt) * Size: 1 115 * 2.92306091005267 * 0.000000000000000 * 10 T Energies for cluster 134 (DiskRec, Energy, Occ, Kpnt) * Size: 1 116 * 3.34812667985191 * 0.000000000000000 * 10 T Energies for cluster 135 (DiskRec, Energy, Occ, Kpnt) * Size: 2 117 * 4.01829779459617 * 0.000000000000000 * 10 T 118 * 4.05802546586842 * 0.000000000000000 * 10 T Energies for cluster 136 (DiskRec, Energy, Occ, Kpnt) * Size: 1 119 * 4.25158981216215 * 0.000000000000000 * 10 T Energies for cluster 137 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * 4.67489282836731 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 8.00000000000000 Exiting PAW program