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 04/19/2007, 17:27:06.021 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Ga1 Ga 0.0000000E+00 0.0000000E+00 0.0000000E+00 # N1 N 2.1250000E+00 2.1250000E+00 2.1250000E+00 # SCF results generated on date 04/19/2007, 17:33:26.614 RelaxElectrons: Converged in 34 iterations with a final Energy error of 7.264293344633188E-008 RelaxElectrons: Cohesive Energy: 0.902785300167579 RelaxElectrons: # iterations : 34 / 50 RelaxElectrons: Tolerance : 7.264293344633188E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * -9.65959295683847 * 3.125000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 121 * -6.34634794592701 * 3.125000000000000E-002 * 1 T 122 * -6.34634794424702 * 3.125000000000000E-002 * 1 T 123 * -6.34633456639387 * 3.125000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 124 * -0.820166635278027 * 3.125000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 5 125 * -0.678084870850514 * 3.125000000000000E-002 * 1 T 126 * -0.678083682082102 * 3.125000000000000E-002 * 1 T 127 * -0.673711263787839 * 3.125000000000000E-002 * 1 T 128 * -0.656485189513566 * 3.125000000000000E-002 * 1 T 129 * -0.656480920640844 * 3.125000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * 0.233392443211252 * 3.125000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 2 131 * 0.331912253421891 * 3.125000000000000E-002 * 1 T 132 * 0.331912306509012 * 3.125000000000000E-002 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * 0.553040778644325 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 2 134 * 1.04584673370512 * 0.000000000000000 * 1 T 135 * 1.10998495079488 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -9.65958409629321 * 9.375000000000000E-002 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 3 138 * -6.34640441078925 * 9.375000000000000E-002 * 2 T 139 * -6.34634121661625 * 9.375000000000000E-002 * 2 T 140 * -6.34633643142490 * 9.375000000000000E-002 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * -0.786428579605718 * 9.375000000000000E-002 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 5 142 * -0.673428961328719 * 9.375000000000000E-002 * 2 T 143 * -0.673028467797162 * 9.375000000000000E-002 * 2 T 144 * -0.657395531003711 * 9.375000000000000E-002 * 2 T 145 * -0.656153891748447 * 9.375000000000000E-002 * 2 T 146 * -0.619269251504032 * 9.375000000000000E-002 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 147 * 3.413891996410044E-003 * 9.375000000000000E-002 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 148 * 0.214757543297507 * 9.375000000000000E-002 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * 0.302511071336163 * 9.375000000000000E-002 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * 0.714031134687115 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 0.967087327683526 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 1.06481188757188 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * -9.65958000453314 * 9.375000000000000E-002 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 3 155 * -6.34644517855803 * 9.375000000000000E-002 * 3 T 156 * -6.34634736561545 * 9.375000000000000E-002 * 3 T 157 * -6.34634587245618 * 9.375000000000000E-002 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 158 * -0.776823744968375 * 9.375000000000000E-002 * 3 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 4 159 * -0.672976350345572 * 9.375000000000000E-002 * 3 T 160 * -0.670891459788644 * 9.375000000000000E-002 * 3 T 161 * -0.656034979932708 * 9.375000000000000E-002 * 3 T 162 * -0.652905613088130 * 9.375000000000000E-002 * 3 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 163 * -0.545822257541095 * 9.375000000000000E-002 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 164 * -0.153956571987032 * 9.375000000000000E-002 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 2 165 * 0.210651493410345 * 9.375000000000000E-002 * 3 T 166 * 0.249742887022426 * 9.375000000000000E-002 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 167 * 0.747981085382896 * 0.000000000000000 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 168 * 0.917002642072830 * 0.000000000000000 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 169 * 1.09863439603674 * 0.000000000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 171 * -9.65958630910066 * 9.375000000000000E-002 * 4 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 3 172 * -6.34634868718001 * 9.375000000000000E-002 * 4 T 173 * -6.34634241144631 * 9.375000000000000E-002 * 4 T 174 * -6.34633908521861 * 9.375000000000000E-002 * 4 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 175 * -0.797762457338927 * 9.375000000000000E-002 * 4 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 5 176 * -0.674618172878151 * 9.375000000000000E-002 * 4 T 177 * -0.673443599011854 * 9.375000000000000E-002 * 4 T 178 * -0.662336722241146 * 9.375000000000000E-002 * 4 T 179 * -0.654644809216193 * 9.375000000000000E-002 * 4 T 180 * -0.649241086481946 * 9.375000000000000E-002 * 4 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 1 181 * 0.111887280067881 * 9.375000000000000E-002 * 4 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 2 182 * 0.275965785478412 * 9.375000000000000E-002 * 4 T 183 * 0.282188443301769 * 9.375000000000000E-002 * 4 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 1 184 * 0.659219133311722 * 0.000000000000000 * 4 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 185 * 0.962250197453098 * 0.000000000000000 * 4 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 186 * 1.11688406569355 * 0.000000000000000 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 188 * -9.65958169477956 * 9.375000000000000E-002 * 5 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 3 189 * -6.34640537992348 * 9.375000000000000E-002 * 5 T 190 * -6.34635708643591 * 9.375000000000000E-002 * 5 T 191 * -6.34634344772315 * 9.375000000000000E-002 * 5 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 192 * -0.777559794153589 * 9.375000000000000E-002 * 5 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 5 193 * -0.669568301100549 * 9.375000000000000E-002 * 5 T 194 * -0.666010362905265 * 9.375000000000000E-002 * 5 T 195 * -0.664500434265671 * 9.375000000000000E-002 * 5 T 196 * -0.652440654670538 * 9.375000000000000E-002 * 5 T 197 * -0.592725974173129 * 9.375000000000000E-002 * 5 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 198 * -1.777417094619344E-003 * 9.375000000000000E-002 * 5 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 2 199 * 0.179816985940985 * 9.375000000000000E-002 * 5 T 200 * 0.204122198958102 * 9.375000000000000E-002 * 5 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 201 * 0.689519929311438 * 0.000000000000000 * 5 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 202 * 0.900037990624589 * 0.000000000000000 * 5 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 203 * 1.10135292738982 * 0.000000000000000 * 5 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 205 * -9.65957694945105 * 0.187500000000000 * 6 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 3 206 * -6.34641592693234 * 0.187500000000000 * 6 T 207 * -6.34639240855066 * 0.187500000000000 * 6 T 208 * -6.34636328514364 * 0.187500000000000 * 6 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 209 * -0.770667216804725 * 0.187500000000000 * 6 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 4 210 * -0.670145529429618 * 0.187500000000000 * 6 T 211 * -0.665520589534710 * 0.187500000000000 * 6 T 212 * -0.658419888601448 * 0.187500000000000 * 6 T 213 * -0.653975013609618 * 0.187500000000000 * 6 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 214 * -0.506565761427081 * 0.187500000000000 * 6 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 215 * -8.588715707601111E-002 * 0.187500000000000 * 6 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 216 * 5.270399170143556E-002 * 0.187500000000000 * 6 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 217 * 0.145531998326434 * 0.187500000000000 * 6 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 218 * 0.758434463998762 * 0.000000000000000 * 6 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 219 * 0.945964066392503 * 0.000000000000000 * 6 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 220 * 1.09264016216236 * 0.000000000000000 * 6 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 222 * -9.65958052091406 * 0.187500000000000 * 7 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 3 223 * -6.34642867338478 * 0.187500000000000 * 7 T 224 * -6.34635989555386 * 0.187500000000000 * 7 T 225 * -6.34634747425072 * 0.187500000000000 * 7 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 226 * -0.775592741381165 * 0.187500000000000 * 7 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 4 227 * -0.671640925722113 * 0.187500000000000 * 7 T 228 * -0.668327431891943 * 0.187500000000000 * 7 T 229 * -0.659803922789870 * 0.187500000000000 * 7 T 230 * -0.653872612337350 * 0.187500000000000 * 7 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 231 * -0.560098693154074 * 0.187500000000000 * 7 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 232 * -7.396500247239146E-002 * 0.187500000000000 * 7 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 233 * 0.132327276143478 * 0.187500000000000 * 7 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 234 * 0.230015358163592 * 0.187500000000000 * 7 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 235 * 0.792403127920169 * 0.000000000000000 * 7 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 236 * 0.901520726915285 * 0.000000000000000 * 7 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 237 * 1.04541929247210 * 0.000000000000000 * 7 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 239 * -9.65957803728153 * 9.375000000000000E-002 * 8 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 3 240 * -6.34643942691551 * 9.375000000000000E-002 * 8 T 241 * -6.34637102680631 * 9.375000000000000E-002 * 8 T 242 * -6.34636218552771 * 9.375000000000000E-002 * 8 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 243 * -0.770794001235466 * 9.375000000000000E-002 * 8 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 4 244 * -0.671664141278836 * 9.375000000000000E-002 * 8 T 245 * -0.660402249771256 * 9.375000000000000E-002 * 8 T 246 * -0.659678329917209 * 9.375000000000000E-002 * 8 T 247 * -0.651542978452488 * 9.375000000000000E-002 * 8 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 248 * -0.522006084757670 * 9.375000000000000E-002 * 8 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 249 * -8.470104156687448E-002 * 9.375000000000000E-002 * 8 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 2 250 * 0.101798144728386 * 9.375000000000000E-002 * 8 T 251 * 0.156869948727791 * 9.375000000000000E-002 * 8 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 252 * 0.631327017749958 * 0.000000000000000 * 8 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 253 * 0.885009843341460 * 0.000000000000000 * 8 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 254 * 1.16877736618447 * 0.000000000000000 * 8 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 256 * -9.65958051961004 * 0.187500000000000 * 9 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 3 257 * -6.34642867307161 * 0.187500000000000 * 9 T 258 * -6.34635990467757 * 0.187500000000000 * 9 T 259 * -6.34634746630107 * 0.187500000000000 * 9 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 260 * -0.775592744912982 * 0.187500000000000 * 9 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 4 261 * -0.671641368903258 * 0.187500000000000 * 9 T 262 * -0.668327387859763 * 0.187500000000000 * 9 T 263 * -0.659799834188001 * 0.187500000000000 * 9 T 264 * -0.653873392216219 * 0.187500000000000 * 9 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 265 * -0.560098692221974 * 0.187500000000000 * 9 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 266 * -7.396514174128408E-002 * 0.187500000000000 * 9 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 1 267 * 0.132327307239337 * 0.187500000000000 * 9 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 268 * 0.230015405105084 * 0.187500000000000 * 9 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 269 * 0.792402985254918 * 0.000000000000000 * 9 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 1 270 * 0.901521022986824 * 0.000000000000000 * 9 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 271 * 1.04541927776506 * 0.000000000000000 * 9 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 273 * -9.65958630943133 * 9.375000000000000E-002 * 10 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 3 274 * -6.34634869115043 * 9.375000000000000E-002 * 10 T 275 * -6.34634240949220 * 9.375000000000000E-002 * 10 T 276 * -6.34633908447497 * 9.375000000000000E-002 * 10 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 277 * -0.797762453768558 * 9.375000000000000E-002 * 10 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 5 278 * -0.674616842736230 * 9.375000000000000E-002 * 10 T 279 * -0.673437849463436 * 9.375000000000000E-002 * 10 T 280 * -0.662336379445080 * 9.375000000000000E-002 * 10 T 281 * -0.654647878664907 * 9.375000000000000E-002 * 10 T 282 * -0.649241063634759 * 9.375000000000000E-002 * 10 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 283 * 0.111887098131896 * 9.375000000000000E-002 * 10 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 2 284 * 0.275965900125541 * 9.375000000000000E-002 * 10 T 285 * 0.282188530351630 * 9.375000000000000E-002 * 10 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 286 * 0.659219259962542 * 0.000000000000000 * 10 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 1 287 * 0.962250172002795 * 0.000000000000000 * 10 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 1 288 * 1.11688414674595 * 0.000000000000000 * 10 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 290 * -9.65958168691069 * 3.125000000000000E-002 * 11 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 3 291 * -6.34642393676016 * 3.125000000000000E-002 * 11 T 292 * -6.34633679339025 * 3.125000000000000E-002 * 11 T 293 * -6.34633678878175 * 3.125000000000000E-002 * 11 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 1 294 * -0.782368737161271 * 3.125000000000000E-002 * 11 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 5 295 * -0.673502297500349 * 3.125000000000000E-002 * 11 T 296 * -0.673494368391305 * 3.125000000000000E-002 * 11 T 297 * -0.654204547466331 * 3.125000000000000E-002 * 11 T 298 * -0.654203816740659 * 3.125000000000000E-002 * 11 T 299 * -0.589958598205176 * 3.125000000000000E-002 * 11 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 300 * -0.102521225546519 * 3.125000000000000E-002 * 11 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 2 301 * 0.282156431022885 * 3.125000000000000E-002 * 11 T 302 * 0.282156608557638 * 3.125000000000000E-002 * 11 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 1 303 * 0.680758369649310 * 0.000000000000000 * 11 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 304 * 0.976627750911840 * 0.000000000000000 * 11 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 1 305 * 1.10958257387568 * 0.000000000000000 * 11 T Energies for cluster 108 (DiskRec, Energy, Occ, Kpnt) * Size: 1 307 * -9.65957786894538 * 9.375000000000000E-002 * 12 T Energies for cluster 109 (DiskRec, Energy, Occ, Kpnt) * Size: 3 308 * -6.34641788267701 * 9.375000000000000E-002 * 12 T 309 * -6.34638384325008 * 9.375000000000000E-002 * 12 T 310 * -6.34635308112906 * 9.375000000000000E-002 * 12 T Energies for cluster 110 (DiskRec, Energy, Occ, Kpnt) * Size: 1 311 * -0.772772074274176 * 9.375000000000000E-002 * 12 T Energies for cluster 111 (DiskRec, Energy, Occ, Kpnt) * Size: 4 312 * -0.672017913034971 * 9.375000000000000E-002 * 12 T 313 * -0.665978151597523 * 9.375000000000000E-002 * 12 T 314 * -0.658516843923462 * 9.375000000000000E-002 * 12 T 315 * -0.654992364651740 * 9.375000000000000E-002 * 12 T Energies for cluster 112 (DiskRec, Energy, Occ, Kpnt) * Size: 1 316 * -0.522181183121979 * 9.375000000000000E-002 * 12 T Energies for cluster 113 (DiskRec, Energy, Occ, Kpnt) * Size: 1 317 * -0.110597757200989 * 9.375000000000000E-002 * 12 T Energies for cluster 114 (DiskRec, Energy, Occ, Kpnt) * Size: 1 318 * 7.009127691333165E-002 * 9.375000000000000E-002 * 12 T Energies for cluster 115 (DiskRec, Energy, Occ, Kpnt) * Size: 1 319 * 0.225480945176448 * 9.375000000000000E-002 * 12 T Energies for cluster 116 (DiskRec, Energy, Occ, Kpnt) * Size: 1 320 * 0.792409901683492 * 0.000000000000000 * 12 T Energies for cluster 117 (DiskRec, Energy, Occ, Kpnt) * Size: 1 321 * 0.899844962505291 * 0.000000000000000 * 12 T Energies for cluster 118 (DiskRec, Energy, Occ, Kpnt) * Size: 1 322 * 1.09512150390812 * 0.000000000000000 * 12 T Energies for cluster 119 (DiskRec, Energy, Occ, Kpnt) * Size: 1 289 * -9.65957803807415 * 9.375000000000000E-002 * 13 T Energies for cluster 120 (DiskRec, Energy, Occ, Kpnt) * Size: 3 306 * -6.34643942873916 * 9.375000000000000E-002 * 13 T 323 * -6.34637101914064 * 9.375000000000000E-002 * 13 T 324 * -6.34636218884271 * 9.375000000000000E-002 * 13 T Energies for cluster 121 (DiskRec, Energy, Occ, Kpnt) * Size: 1 325 * -0.770794002718992 * 9.375000000000000E-002 * 13 T Energies for cluster 122 (DiskRec, Energy, Occ, Kpnt) * Size: 4 326 * -0.671664356469785 * 9.375000000000000E-002 * 13 T 327 * -0.660401710611205 * 9.375000000000000E-002 * 13 T 328 * -0.659676389327028 * 9.375000000000000E-002 * 13 T 329 * -0.651539639266995 * 9.375000000000000E-002 * 13 T Energies for cluster 123 (DiskRec, Energy, Occ, Kpnt) * Size: 1 330 * -0.522006122776109 * 9.375000000000000E-002 * 13 T Energies for cluster 124 (DiskRec, Energy, Occ, Kpnt) * Size: 1 331 * -8.470092997436913E-002 * 9.375000000000000E-002 * 13 T Energies for cluster 125 (DiskRec, Energy, Occ, Kpnt) * Size: 2 332 * 0.101798147204372 * 9.375000000000000E-002 * 13 T 333 * 0.156869895041099 * 9.375000000000000E-002 * 13 T Energies for cluster 126 (DiskRec, Energy, Occ, Kpnt) * Size: 1 334 * 0.631326950903097 * 0.000000000000000 * 13 T Energies for cluster 127 (DiskRec, Energy, Occ, Kpnt) * Size: 1 335 * 0.885009870693269 * 0.000000000000000 * 13 T Energies for cluster 128 (DiskRec, Energy, Occ, Kpnt) * Size: 1 336 * 1.16877703311094 * 0.000000000000000 * 13 T Energies for cluster 129 (DiskRec, Energy, Occ, Kpnt) * Size: 1 337 * -9.65957786784593 * 9.375000000000000E-002 * 14 T Energies for cluster 130 (DiskRec, Energy, Occ, Kpnt) * Size: 3 338 * -6.34641788131669 * 9.375000000000000E-002 * 14 T 339 * -6.34638384964647 * 9.375000000000000E-002 * 14 T 340 * -6.34635307926311 * 9.375000000000000E-002 * 14 T Energies for cluster 131 (DiskRec, Energy, Occ, Kpnt) * Size: 1 341 * -0.772772071036644 * 9.375000000000000E-002 * 14 T Energies for cluster 132 (DiskRec, Energy, Occ, Kpnt) * Size: 4 342 * -0.672016874978973 * 9.375000000000000E-002 * 14 T 343 * -0.665974634673520 * 9.375000000000000E-002 * 14 T 344 * -0.658517905584008 * 9.375000000000000E-002 * 14 T 345 * -0.654994800539007 * 9.375000000000000E-002 * 14 T Energies for cluster 133 (DiskRec, Energy, Occ, Kpnt) * Size: 1 346 * -0.522181149204644 * 9.375000000000000E-002 * 14 T Energies for cluster 134 (DiskRec, Energy, Occ, Kpnt) * Size: 1 347 * -0.110597819289900 * 9.375000000000000E-002 * 14 T Energies for cluster 135 (DiskRec, Energy, Occ, Kpnt) * Size: 1 348 * 7.009113676207781E-002 * 9.375000000000000E-002 * 14 T Energies for cluster 136 (DiskRec, Energy, Occ, Kpnt) * Size: 1 349 * 0.225480969015530 * 9.375000000000000E-002 * 14 T Energies for cluster 137 (DiskRec, Energy, Occ, Kpnt) * Size: 1 350 * 0.792410197026051 * 0.000000000000000 * 14 T Energies for cluster 138 (DiskRec, Energy, Occ, Kpnt) * Size: 1 351 * 0.899844902131004 * 0.000000000000000 * 14 T Energies for cluster 139 (DiskRec, Energy, Occ, Kpnt) * Size: 1 352 * 1.09512151821547 * 0.000000000000000 * 14 T Energies for cluster 140 (DiskRec, Energy, Occ, Kpnt) * Size: 1 17 * -9.65957694563592 * 0.187500000000000 * 15 T Energies for cluster 141 (DiskRec, Energy, Occ, Kpnt) * Size: 3 34 * -6.34641593181894 * 0.187500000000000 * 15 T 51 * -6.34639240717336 * 0.187500000000000 * 15 T 68 * -6.34636327934596 * 0.187500000000000 * 15 T Energies for cluster 142 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * -0.770667211316171 * 0.187500000000000 * 15 T Energies for cluster 143 (DiskRec, Energy, Occ, Kpnt) * Size: 4 102 * -0.670144384237965 * 0.187500000000000 * 15 T 119 * -0.665520686816686 * 0.187500000000000 * 15 T 136 * -0.658423462868628 * 0.187500000000000 * 15 T 153 * -0.653972885449720 * 0.187500000000000 * 15 T Energies for cluster 144 (DiskRec, Energy, Occ, Kpnt) * Size: 1 170 * -0.506565654634576 * 0.187500000000000 * 15 T Energies for cluster 145 (DiskRec, Energy, Occ, Kpnt) * Size: 1 187 * -8.588740263220322E-002 * 0.187500000000000 * 15 T Energies for cluster 146 (DiskRec, Energy, Occ, Kpnt) * Size: 1 204 * 5.270400050988071E-002 * 0.187500000000000 * 15 T Energies for cluster 147 (DiskRec, Energy, Occ, Kpnt) * Size: 1 221 * 0.145532128168448 * 0.187500000000000 * 15 T Energies for cluster 148 (DiskRec, Energy, Occ, Kpnt) * Size: 1 238 * 0.758434573037429 * 0.000000000000000 * 15 T Energies for cluster 149 (DiskRec, Energy, Occ, Kpnt) * Size: 1 255 * 0.945964306539116 * 0.000000000000000 * 15 T Energies for cluster 150 (DiskRec, Energy, Occ, Kpnt) * Size: 1 272 * 1.09264013491242 * 0.000000000000000 * 15 T Energies for cluster 151 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * -9.65958000652793 * 9.375000000000000E-002 * 16 T Energies for cluster 152 (DiskRec, Energy, Occ, Kpnt) * Size: 3 19 * -6.34644518478354 * 9.375000000000000E-002 * 16 T 20 * -6.34634736444690 * 9.375000000000000E-002 * 16 T 21 * -6.34634587436893 * 9.375000000000000E-002 * 16 T Energies for cluster 153 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * -0.776823743356460 * 9.375000000000000E-002 * 16 T Energies for cluster 154 (DiskRec, Energy, Occ, Kpnt) * Size: 4 23 * -0.672976009458661 * 9.375000000000000E-002 * 16 T 24 * -0.670893413623850 * 9.375000000000000E-002 * 16 T 25 * -0.656033233039184 * 9.375000000000000E-002 * 16 T 26 * -0.652907703654858 * 9.375000000000000E-002 * 16 T Energies for cluster 155 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * -0.545822219172925 * 9.375000000000000E-002 * 16 T Energies for cluster 156 (DiskRec, Energy, Occ, Kpnt) * Size: 1 28 * -0.153956901623372 * 9.375000000000000E-002 * 16 T Energies for cluster 157 (DiskRec, Energy, Occ, Kpnt) * Size: 2 29 * 0.210651506899975 * 9.375000000000000E-002 * 16 T 30 * 0.249742973073779 * 9.375000000000000E-002 * 16 T Energies for cluster 158 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * 0.747981392462216 * 0.000000000000000 * 16 T Energies for cluster 159 (DiskRec, Energy, Occ, Kpnt) * Size: 1 32 * 0.917002650364136 * 0.000000000000000 * 16 T Energies for cluster 160 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * 1.09863436217045 * 0.000000000000000 * 16 T Energies for cluster 161 (DiskRec, Energy, Occ, Kpnt) * Size: 1 35 * -9.65958168654630 * 3.125000000000000E-002 * 17 T Energies for cluster 162 (DiskRec, Energy, Occ, Kpnt) * Size: 3 36 * -6.34642393806747 * 3.125000000000000E-002 * 17 T 37 * -6.34633679294135 * 3.125000000000000E-002 * 17 T 38 * -6.34633678838617 * 3.125000000000000E-002 * 17 T Energies for cluster 163 (DiskRec, Energy, Occ, Kpnt) * Size: 1 39 * -0.782368737538003 * 3.125000000000000E-002 * 17 T Energies for cluster 164 (DiskRec, Energy, Occ, Kpnt) * Size: 5 40 * -0.673500677899131 * 3.125000000000000E-002 * 17 T 41 * -0.673494379942142 * 3.125000000000000E-002 * 17 T 42 * -0.654204342098714 * 3.125000000000000E-002 * 17 T 43 * -0.654203719073561 * 3.125000000000000E-002 * 17 T 44 * -0.589958601521716 * 3.125000000000000E-002 * 17 T Energies for cluster 165 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * -0.102521226920683 * 3.125000000000000E-002 * 17 T Energies for cluster 166 (DiskRec, Energy, Occ, Kpnt) * Size: 2 46 * 0.282156457477929 * 3.125000000000000E-002 * 17 T 47 * 0.282156574264296 * 3.125000000000000E-002 * 17 T Energies for cluster 167 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 0.680758367261041 * 0.000000000000000 * 17 T Energies for cluster 168 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * 0.976627791784604 * 0.000000000000000 * 17 T Energies for cluster 169 (DiskRec, Energy, Occ, Kpnt) * Size: 1 50 * 1.10958257372112 * 0.000000000000000 * 17 T Energies for cluster 170 (DiskRec, Energy, Occ, Kpnt) * Size: 1 52 * -9.65958169423092 * 9.375000000000000E-002 * 18 T Energies for cluster 171 (DiskRec, Energy, Occ, Kpnt) * Size: 3 53 * -6.34640538221716 * 9.375000000000000E-002 * 18 T 54 * -6.34635708163013 * 9.375000000000000E-002 * 18 T 55 * -6.34634344717391 * 9.375000000000000E-002 * 18 T Energies for cluster 172 (DiskRec, Energy, Occ, Kpnt) * Size: 1 56 * -0.777559797399446 * 9.375000000000000E-002 * 18 T Energies for cluster 173 (DiskRec, Energy, Occ, Kpnt) * Size: 5 57 * -0.669568117829984 * 9.375000000000000E-002 * 18 T 58 * -0.666013365330790 * 9.375000000000000E-002 * 18 T 59 * -0.664500617720153 * 9.375000000000000E-002 * 18 T 60 * -0.652440747196132 * 9.375000000000000E-002 * 18 T 61 * -0.592725986711847 * 9.375000000000000E-002 * 18 T Energies for cluster 174 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * -1.777511011294514E-003 * 9.375000000000000E-002 * 18 T Energies for cluster 175 (DiskRec, Energy, Occ, Kpnt) * Size: 2 63 * 0.179817174101881 * 9.375000000000000E-002 * 18 T 64 * 0.204122097595927 * 9.375000000000000E-002 * 18 T Energies for cluster 176 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * 0.689519843143823 * 0.000000000000000 * 18 T Energies for cluster 177 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * 0.900038087641839 * 0.000000000000000 * 18 T Energies for cluster 178 (DiskRec, Energy, Occ, Kpnt) * Size: 1 67 * 1.10135298519532 * 0.000000000000000 * 18 T Energies for cluster 179 (DiskRec, Energy, Occ, Kpnt) * Size: 1 69 * -9.65958409357258 * 9.375000000000000E-002 * 19 T Energies for cluster 180 (DiskRec, Energy, Occ, Kpnt) * Size: 3 70 * -6.34640441689515 * 9.375000000000000E-002 * 19 T 71 * -6.34634121234216 * 9.375000000000000E-002 * 19 T 72 * -6.34633643222879 * 9.375000000000000E-002 * 19 T Energies for cluster 181 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -0.786428576061492 * 9.375000000000000E-002 * 19 T Energies for cluster 182 (DiskRec, Energy, Occ, Kpnt) * Size: 5 74 * -0.673428991005588 * 9.375000000000000E-002 * 19 T 75 * -0.673030870615175 * 9.375000000000000E-002 * 19 T 76 * -0.657406898806672 * 9.375000000000000E-002 * 19 T 77 * -0.656153274013878 * 9.375000000000000E-002 * 19 T 78 * -0.619269224049719 * 9.375000000000000E-002 * 19 T Energies for cluster 183 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * 3.413624131290804E-003 * 9.375000000000000E-002 * 19 T Energies for cluster 184 (DiskRec, Energy, Occ, Kpnt) * Size: 1 80 * 0.214757565561698 * 9.375000000000000E-002 * 19 T Energies for cluster 185 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * 0.302511080934880 * 9.375000000000000E-002 * 19 T Energies for cluster 186 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 0.714031421036311 * 0.000000000000000 * 19 T Energies for cluster 187 (DiskRec, Energy, Occ, Kpnt) * Size: 1 83 * 0.967087379941881 * 0.000000000000000 * 19 T Energies for cluster 188 (DiskRec, Energy, Occ, Kpnt) * Size: 1 84 * 1.06481190671472 * 0.000000000000000 * 19 T Energies for cluster 189 (DiskRec, Energy, Occ, Kpnt) * Size: 1 86 * -9.65959295530217 * 3.125000000000000E-002 * 20 T Energies for cluster 190 (DiskRec, Energy, Occ, Kpnt) * Size: 3 87 * -6.34634794538111 * 3.125000000000000E-002 * 20 T 88 * -6.34634794403247 * 3.125000000000000E-002 * 20 T 89 * -6.34633456854557 * 3.125000000000000E-002 * 20 T Energies for cluster 191 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -0.820166636243658 * 3.125000000000000E-002 * 20 T Energies for cluster 192 (DiskRec, Energy, Occ, Kpnt) * Size: 5 91 * -0.678085797375882 * 3.125000000000000E-002 * 20 T 92 * -0.678083918764481 * 3.125000000000000E-002 * 20 T 93 * -0.673711417138061 * 3.125000000000000E-002 * 20 T 94 * -0.656484214329480 * 3.125000000000000E-002 * 20 T 95 * -0.656473987419678 * 3.125000000000000E-002 * 20 T Energies for cluster 193 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * 0.233392445895251 * 3.125000000000000E-002 * 20 T Energies for cluster 194 (DiskRec, Energy, Occ, Kpnt) * Size: 2 97 * 0.331912189933088 * 3.125000000000000E-002 * 20 T 98 * 0.331912289557150 * 3.125000000000000E-002 * 20 T Energies for cluster 195 (DiskRec, Energy, Occ, Kpnt) * Size: 1 99 * 0.553040800561435 * 0.000000000000000 * 20 T Energies for cluster 196 (DiskRec, Energy, Occ, Kpnt) * Size: 2 100 * 1.04584673623294 * 0.000000000000000 * 20 T 101 * 1.10998494704047 * 0.000000000000000 * 20 T RelaxElectrons: Ntot = 26.0000000000000 Exiting PAW program