Xtal Volume : 273.181750000000 Lattice Vectors: A : 5.15000000000000 5.15000000000000 0.000000000000000 B : 0.000000000000000 5.15000000000000 5.15000000000000 C : 5.15000000000000 0.000000000000000 5.15000000000000 # Starting SCF on date 04/23/2007, 16:14:51.769 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Si1 Si 1.2875000E+00 1.2875000E+00 1.2875000E+00 # Si2 Si -1.2875000E+00 -1.2875000E+00 -1.2875000E+00 # SCF results generated on date 04/23/2007, 16:17:39.220 RelaxElectrons: Converged in 24 iterations with a final Energy error of 2.036472324107308E-008 RelaxElectrons: Cohesive Energy: 0.548915664230321 RelaxElectrons: # iterations : 24 / 50 RelaxElectrons: Tolerance : 2.036472324107308E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 2 129 * -9.42237893049327 * 6.250000000000000E-002 * 1 T 130 * -9.42167967424442 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 6 131 * -6.28650510107414 * 6.250000000000000E-002 * 1 T 132 * -6.28650510107411 * 6.250000000000000E-002 * 1 T 133 * -6.28646983854996 * 6.250000000000000E-002 * 1 T 134 * -6.28490354453357 * 6.250000000000000E-002 * 1 T 135 * -6.28304083091442 * 6.250000000000000E-002 * 1 T 136 * -6.28304083091440 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -0.493818193208419 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 138 * 0.245049289085292 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 2 139 * 0.342339578470098 * 6.250000000000000E-002 * 1 T 140 * 0.342339578470100 * 6.250000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 141 * 0.540613778366608 * 0.000000000000000 * 1 T 142 * 0.580953604894940 * 0.000000000000000 * 1 T 143 * 0.580953604894942 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 144 * 0.694837718785574 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 2 177 * -9.42236071403943 * 0.187500000000000 * 2 T 178 * -9.42182967868395 * 0.187500000000000 * 2 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 6 179 * -6.29206873139360 * 0.187500000000000 * 2 T 180 * -6.28917914041019 * 0.187500000000000 * 2 T 181 * -6.28706822728993 * 0.187500000000000 * 2 T 182 * -6.28665522238922 * 0.187500000000000 * 2 T 183 * -6.28417902485849 * 0.187500000000000 * 2 T 184 * -6.28112945935582 * 0.187500000000000 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 185 * -0.417799191762771 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 186 * 2.418080873918486E-002 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 187 * 0.193755302977304 * 0.187500000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 188 * 0.306615011049997 * 0.187500000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 189 * 0.556484715597785 * 0.000000000000000 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 2 190 * 0.631908678834849 * 0.000000000000000 * 2 T 191 * 0.643610649913606 * 0.000000000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 192 * 0.816658568511120 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 2 161 * -9.42213394828414 * 0.187500000000000 * 3 T 162 * -9.42197289973605 * 0.187500000000000 * 3 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 6 163 * -6.29033411216447 * 0.187500000000000 * 3 T 164 * -6.28820935523308 * 0.187500000000000 * 3 T 165 * -6.28710806454761 * 0.187500000000000 * 3 T 166 * -6.28620054561493 * 0.187500000000000 * 3 T 167 * -6.28434728333062 * 0.187500000000000 * 3 T 168 * -6.28145206251765 * 0.187500000000000 * 3 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 169 * -0.332803589920525 * 0.187500000000000 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 170 * -0.130142394029439 * 0.187500000000000 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 2 171 * 0.195668621907828 * 0.187500000000000 * 3 T 172 * 0.248981880158814 * 0.187500000000000 * 3 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 173 * 0.519079654736367 * 0.000000000000000 * 3 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 2 174 * 0.617734817284190 * 0.000000000000000 * 3 T 175 * 0.664029357826146 * 0.000000000000000 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 176 * 0.898364454659957 * 0.000000000000000 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 2 145 * -9.42240987287653 * 0.187500000000000 * 4 T 146 * -9.42172291780098 * 0.187500000000000 * 4 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 6 147 * -6.29078809881801 * 0.187500000000000 * 4 T 148 * -6.28841883334390 * 0.187500000000000 * 4 T 149 * -6.28703720934601 * 0.187500000000000 * 4 T 150 * -6.28512999293747 * 0.187500000000000 * 4 T 151 * -6.28297724412440 * 0.187500000000000 * 4 T 152 * -6.28058366909451 * 0.187500000000000 * 4 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * -0.454774887301035 * 0.187500000000000 * 4 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 0.126181949152750 * 0.187500000000000 * 4 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 2 155 * 0.266977758997723 * 0.187500000000000 * 4 T 156 * 0.271866251443089 * 0.187500000000000 * 4 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 157 * 0.517575207297145 * 0.000000000000000 * 4 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 3 158 * 0.628866487000892 * 0.000000000000000 * 4 T 159 * 0.689116469375308 * 0.000000000000000 * 4 T 160 * 0.709846366829415 * 0.000000000000000 * 4 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 2 17 * -9.42227211177043 * 0.187500000000000 * 5 T 18 * -9.42180946770868 * 0.187500000000000 * 5 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 6 19 * -6.29100653049389 * 0.187500000000000 * 5 T 20 * -6.28860657027851 * 0.187500000000000 * 5 T 21 * -6.28813667061422 * 0.187500000000000 * 5 T 22 * -6.28442760042268 * 0.187500000000000 * 5 T 23 * -6.28390828466862 * 0.187500000000000 * 5 T 24 * -6.28174232634181 * 0.187500000000000 * 5 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -0.378460325684101 * 0.187500000000000 * 5 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 1 26 * 1.130960556642466E-003 * 0.187500000000000 * 5 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 2 27 * 0.167740397036468 * 0.187500000000000 * 5 T 28 * 0.201855999535030 * 0.187500000000000 * 5 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 29 * 0.459106173621276 * 0.000000000000000 * 5 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 30 * 0.572619650070771 * 0.000000000000000 * 5 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 2 31 * 0.797614308813267 * 0.000000000000000 * 5 T 32 * 0.821402035380093 * 0.000000000000000 * 5 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 2 33 * -9.42212471635402 * 0.375000000000000 * 6 T 34 * -9.42175728417511 * 0.375000000000000 * 6 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 6 35 * -6.29079627432958 * 0.375000000000000 * 6 T 36 * -6.28841124643310 * 0.375000000000000 * 6 T 37 * -6.28610909064962 * 0.375000000000000 * 6 T 38 * -6.28428700754238 * 0.375000000000000 * 6 T 39 * -6.28171453316853 * 0.375000000000000 * 6 T 40 * -6.28015714100204 * 0.375000000000000 * 6 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 41 * -0.256648628715441 * 0.375000000000000 * 6 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 42 * -0.143359375963974 * 0.375000000000000 * 6 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 43 * 6.613261800133255E-002 * 0.375000000000000 * 6 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 44 * 0.146794910212395 * 0.375000000000000 * 6 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 0.535414031587519 * 0.000000000000000 * 6 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 46 * 0.674541073650422 * 0.000000000000000 * 6 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 47 * 0.745851852338278 * 0.000000000000000 * 6 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 0.903873272983197 * 0.000000000000000 * 6 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 2 49 * -9.42222364150285 * 0.375000000000000 * 7 T 50 * -9.42179345049031 * 0.375000000000000 * 7 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 6 51 * -6.28995373949829 * 0.375000000000000 * 7 T 52 * -6.28824415754664 * 0.375000000000000 * 7 T 53 * -6.28739557753671 * 0.375000000000000 * 7 T 54 * -6.28581724386402 * 0.375000000000000 * 7 T 55 * -6.28395030379050 * 0.375000000000000 * 7 T 56 * -6.27919823508726 * 0.375000000000000 * 7 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * -0.347466435928992 * 0.375000000000000 * 7 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * -6.422065600874630E-002 * 0.375000000000000 * 7 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 59 * 0.119961562309460 * 0.375000000000000 * 7 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 60 * 0.222057808842807 * 0.375000000000000 * 7 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 2 61 * 0.570956631403226 * 0.000000000000000 * 7 T 62 * 0.620736613525264 * 0.000000000000000 * 7 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 2 63 * 0.727420011952809 * 0.000000000000000 * 7 T 64 * 0.796592152473970 * 0.000000000000000 * 7 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 2 65 * -9.42213381160982 * 0.187500000000000 * 8 T 66 * -9.42183314677514 * 0.187500000000000 * 8 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 6 67 * -6.29098033497691 * 0.187500000000000 * 8 T 68 * -6.28966694104164 * 0.187500000000000 * 8 T 69 * -6.28658943756564 * 0.187500000000000 * 8 T 70 * -6.28464843198833 * 0.187500000000000 * 8 T 71 * -6.28313970743139 * 0.187500000000000 * 8 T 72 * -6.28121447981102 * 0.187500000000000 * 8 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -0.269531704313850 * 0.187500000000000 * 8 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * -0.135957495501047 * 0.187500000000000 * 8 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 2 75 * 0.111975834987255 * 0.187500000000000 * 8 T 76 * 0.167336047860230 * 0.187500000000000 * 8 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * 0.425629269142706 * 0.000000000000000 * 8 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * 0.504489974563695 * 0.000000000000000 * 8 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 2 79 * 0.966594867048549 * 0.000000000000000 * 8 T 80 * 0.968649845010620 * 0.000000000000000 * 8 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 2 81 * -9.42245957062838 * 6.250000000000000E-002 * 9 T 82 * -9.42205503683503 * 6.250000000000000E-002 * 9 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 6 83 * -6.29105858395639 * 6.250000000000000E-002 * 9 T 84 * -6.29050061364726 * 6.250000000000000E-002 * 9 T 85 * -6.29050061364723 * 6.250000000000000E-002 * 9 T 86 * -6.28807201152610 * 6.250000000000000E-002 * 9 T 87 * -6.28765417302764 * 6.250000000000000E-002 * 9 T 88 * -6.28765417302762 * 6.250000000000000E-002 * 9 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -0.385524615756812 * 6.250000000000000E-002 * 9 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -7.201085536013488E-002 * 6.250000000000000E-002 * 9 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 2 91 * 0.283488606406213 * 6.250000000000000E-002 * 9 T 92 * 0.283488606406216 * 6.250000000000000E-002 * 9 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 93 * 0.477102772412995 * 0.000000000000000 * 9 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 2 94 * 0.616257083768068 * 0.000000000000000 * 9 T 95 * 0.616257083768071 * 0.000000000000000 * 9 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * 0.927849522073904 * 0.000000000000000 * 9 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 2 97 * -9.42220775763401 * 0.187500000000000 * 10 T 98 * -9.42176943961491 * 0.187500000000000 * 10 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 6 99 * -6.29105509269132 * 0.187500000000000 * 10 T 100 * -6.29081009407086 * 0.187500000000000 * 10 T 101 * -6.28716885433401 * 0.187500000000000 * 10 T 102 * -6.28264511282232 * 0.187500000000000 * 10 T 103 * -6.28248508695657 * 0.187500000000000 * 10 T 104 * -6.27919448864997 * 0.187500000000000 * 10 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * -0.296224956226802 * 0.187500000000000 * 10 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * -0.122281752285674 * 0.187500000000000 * 10 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 107 * 7.096512939491097E-002 * 0.187500000000000 * 10 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 108 * 0.225480658744659 * 0.187500000000000 * 10 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 1 109 * 0.495132100969873 * 0.000000000000000 * 10 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 2 110 * 0.758899562917729 * 0.000000000000000 * 10 T 111 * 0.764058741984602 * 0.000000000000000 * 10 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 112 * 0.868818193768549 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 24.0000000000000 Exiting PAW program