Xtal Volume : 1000.00000000000 Lattice Vectors: A : 10.0000000000000 0.000000000000000 0.000000000000000 B : 0.000000000000000 10.0000000000000 0.000000000000000 C : 0.000000000000000 0.000000000000000 10.0000000000000 # Starting SCF on date 04/16/2007, 15:33:47.508 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Si1 Si 0.0000000E+00 0.0000000E+00 0.0000000E+00 # O1 O 1.7100000E+00 1.7100000E+00 1.7100000E+00 # O2 O -1.7100000E+00 -1.7100000E+00 1.7100000E+00 # O3 O -1.7100000E+00 1.7100000E+00 -1.7100000E+00 # O4 O 1.7100000E+00 -1.7100000E+00 -1.7100000E+00 # SCF results generated on date 04/16/2007, 15:38:01.970 RelaxElectrons: Converged in 15 iterations with a final Energy error of 9.517805210634833E-008 RelaxElectrons: Cohesive Energy: 1.54126044359100 RelaxElectrons: # iterations : 15 / 50 RelaxElectrons: Tolerance : 9.517805210634833E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 193 * -9.97653674220706 * 2.00000000000000 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 194 * -6.84018409312681 * 2.00000000000000 * 1 T 195 * -6.84018409312673 * 2.00000000000000 * 1 T 196 * -6.84018373755606 * 2.00000000000000 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 197 * -1.76999822465346 * 2.00000000000000 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 198 * -1.64455157245467 * 2.00000000000000 * 1 T 199 * -1.64455157245393 * 2.00000000000000 * 1 T 200 * -1.64455157239069 * 2.00000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 201 * -0.741824811717561 * 2.00000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 11 202 * -0.632810224492121 * 2.00000000000000 * 1 T 203 * -0.632810224436441 * 2.00000000000000 * 1 T 204 * -0.632810215960680 * 2.00000000000000 * 1 T 205 * -0.569773325239775 * 2.00000000000000 * 1 T 206 * -0.569773325111228 * 2.00000000000000 * 1 T 207 * -0.504189212288973 * 2.00000000000000 * 1 T 208 * -0.504189212277736 * 2.00000000000000 * 1 T 209 * -0.504189118834502 * 2.00000000000000 * 1 T 210 * -0.445638762915454 * 0.666666748094003 * 1 T 211 * -0.445638762796689 * 0.666666625953955 * 1 T 212 * -0.445638762796687 * 0.666666625952014 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 213 * 8.753867851800361E-002 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 3 214 * 0.375659894225741 * 0.000000000000000 * 1 T 215 * 0.375659894243373 * 0.000000000000000 * 1 T 216 * 0.375659899482396 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 3 217 * 0.470734833736363 * 0.000000000000000 * 1 T 218 * 0.470734833766719 * 0.000000000000000 * 1 T 219 * 0.519990699014314 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 6 220 * 0.651263302011380 * 0.000000000000000 * 1 T 221 * 0.681670894834864 * 0.000000000000000 * 1 T 222 * 0.681670894848966 * 0.000000000000000 * 1 T 223 * 0.704962294235728 * 0.000000000000000 * 1 T 224 * 0.704962294255725 * 0.000000000000000 * 1 T 225 * 0.704962314641273 * 0.000000000000000 * 1 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 3 226 * 0.816409507520789 * 0.000000000000000 * 1 T 227 * 0.816409507537935 * 0.000000000000000 * 1 T 228 * 0.816409507537941 * 0.000000000000000 * 1 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 3 229 * 0.911805995394888 * 0.000000000000000 * 1 T 230 * 0.911805995394973 * 0.000000000000000 * 1 T 231 * 0.911805996770673 * 0.000000000000000 * 1 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 9 232 * 1.03933595924028 * 0.000000000000000 * 1 T 233 * 1.03933595924064 * 0.000000000000000 * 1 T 234 * 1.03933595939984 * 0.000000000000000 * 1 T 235 * 1.08295400447503 * 0.000000000000000 * 1 T 236 * 1.08295400447556 * 0.000000000000000 * 1 T 237 * 1.08295400449757 * 0.000000000000000 * 1 T 238 * 1.09208626425199 * 0.000000000000000 * 1 T 239 * 1.11054335405370 * 0.000000000000000 * 1 T 240 * 1.11054335407557 * 0.000000000000000 * 1 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 241 * 1.23163134538704 * 0.000000000000000 * 1 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 3 242 * 1.37456589198931 * 0.000000000000000 * 1 T 243 * 1.37456589199957 * 0.000000000000000 * 1 T 244 * 1.37456589731566 * 0.000000000000000 * 1 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 8 245 * 1.57881430041880 * 0.000000000000000 * 1 T 246 * 1.57881430041917 * 0.000000000000000 * 1 T 247 * 1.57881430041918 * 0.000000000000000 * 1 T 248 * 1.61718902956435 * 0.000000000000000 * 1 T 249 * 1.61718902956757 * 0.000000000000000 * 1 T 250 * 1.66906317025875 * 0.000000000000000 * 1 T 251 * 1.66906317026034 * 0.000000000000000 * 1 T 252 * 1.66906317914459 * 0.000000000000000 * 1 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 7 253 * 1.75662834564719 * 0.000000000000000 * 1 T 254 * 1.79542129119336 * 0.000000000000000 * 1 T 255 * 1.79542129119647 * 0.000000000000000 * 1 T 256 * 1.79542132486964 * 0.000000000000000 * 1 T 257 * 1.79884454299305 * 0.000000000000000 * 1 T 258 * 1.79884454299307 * 0.000000000000000 * 1 T 259 * 1.79884454299308 * 0.000000000000000 * 1 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 3 260 * 1.89823152220714 * 0.000000000000000 * 1 T 261 * 1.89823152221263 * 0.000000000000000 * 1 T 262 * 1.91402731528103 * 0.000000000000000 * 1 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 3 263 * 2.01535194446058 * 0.000000000000000 * 1 T 264 * 2.01535194446488 * 0.000000000000000 * 1 T 265 * 2.01535194529488 * 0.000000000000000 * 1 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 20 266 * 2.12247269395660 * 0.000000000000000 * 1 T 267 * 2.12247269396746 * 0.000000000000000 * 1 T 268 * 2.12247269396746 * 0.000000000000000 * 1 T 269 * 2.12877841461677 * 0.000000000000000 * 1 T 270 * 2.12877841461759 * 0.000000000000000 * 1 T 271 * 2.12877841485373 * 0.000000000000000 * 1 T 272 * 2.17110848329604 * 0.000000000000000 * 1 T 273 * 2.17110848329605 * 0.000000000000000 * 1 T 274 * 2.17110848329606 * 0.000000000000000 * 1 T 275 * 2.23005637363342 * 0.000000000000000 * 1 T 276 * 2.23005637363346 * 0.000000000000000 * 1 T 277 * 2.23587768579084 * 0.000000000000000 * 1 T 278 * 2.25936164636286 * 0.000000000000000 * 1 T 279 * 2.25936164636366 * 0.000000000000000 * 1 T 280 * 2.25936164703199 * 0.000000000000000 * 1 T 281 * 2.29581794397323 * 0.000000000000000 * 1 T 282 * 2.29581794397876 * 0.000000000000000 * 1 T 283 * 2.29581804022073 * 0.000000000000000 * 1 T 284 * 2.32822864182775 * 0.000000000000000 * 1 T 285 * 2.32822864184635 * 0.000000000000000 * 1 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 3 286 * 2.45356182701890 * 0.000000000000000 * 1 T 287 * 2.45356182704371 * 0.000000000000000 * 1 T 288 * 2.45356182704378 * 0.000000000000000 * 1 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 3 289 * 2.53103974362397 * 0.000000000000000 * 1 T 290 * 2.53103974362450 * 0.000000000000000 * 1 T 291 * 2.53103974680084 * 0.000000000000000 * 1 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 2 292 * 2.69656252802262 * 0.000000000000000 * 1 T 293 * 2.69656252802323 * 0.000000000000000 * 1 T RelaxElectrons: Ntot = 36.0000000000000 Exiting PAW program