___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.6276M |___|_| User: ???@ion-R11-1 Date: Wed Apr 28 15:26:47 2010 Arch: BGP Pid: 100 Dir: /gpaw/lib/python2.6/site-packages/gpaw ase: /gpaw/lib/python2.6/site-packages/ase version: 3.3.1.1540 numpy: /gpaw/lib/python2.6/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Calculator 794.10 MiB Initial overhead 732.71 MiB Density 10.19 MiB Arrays 1.94 MiB Localized functions 4.82 MiB Mixer 0.69 MiB Interpolator 2.75 MiB Hamiltonian 14.75 MiB Arrays 1.27 MiB Restrictor 1.56 MiB XC 3D grid 5.70 MiB Poisson 5.87 MiB vbar 0.36 MiB Wavefunctions 36.44 MiB Arrays psit_nG 15.16 MiB Eigensolver 0.36 MiB Projectors 0.81 MiB Overlap op 19.96 MiB Kinetic operator 0.16 MiB Positions: 0 Au 13.3570 7.7403 5.9163 1 Au 13.3570 5.6313 8.0253 2 Au 11.2480 7.7403 8.0253 3 Au 15.4660 5.6313 5.9163 4 Au 17.5750 7.7403 5.9163 5 Au 17.5750 5.6313 8.0253 6 Au 15.4660 7.7403 8.0253 7 Au 19.6840 7.7403 8.0253 8 Au 9.1390 11.9583 5.9163 9 Au 9.1390 9.8493 8.0253 10 Au 7.0300 11.9583 8.0253 11 Au 11.2480 9.8493 5.9163 12 Au 13.3570 11.9583 5.9163 13 Au 13.3570 9.8493 8.0253 14 Au 11.2480 11.9583 8.0253 15 Au 15.4660 9.8493 5.9163 16 Au 17.5750 11.9583 5.9163 17 Au 17.5750 9.8493 8.0253 18 Au 15.4660 11.9583 8.0253 19 Au 19.6840 9.8493 5.9163 20 Au 21.7930 11.9583 5.9163 21 Au 21.7930 9.8493 8.0253 22 Au 19.6840 11.9583 8.0253 23 Au 23.9020 11.9583 8.0253 24 Au 7.0300 14.0673 5.9163 25 Au 9.1390 16.1763 5.9163 26 Au 9.1390 14.0673 8.0253 27 Au 7.0300 16.1763 8.0253 28 Au 11.2480 14.0673 5.9163 29 Au 13.3570 16.1763 5.9163 30 Au 13.3570 14.0673 8.0253 31 Au 11.2480 16.1763 8.0253 32 Au 15.4660 14.0673 5.9163 33 Au 17.5750 16.1763 5.9163 34 Au 17.5750 14.0673 8.0253 35 Au 15.4660 16.1763 8.0253 36 Au 19.6840 14.0673 5.9163 37 Au 21.7930 16.1763 5.9163 38 Au 21.7930 14.0673 8.0253 39 Au 19.6840 16.1763 8.0253 40 Au 23.9020 14.0673 5.9163 41 Au 23.9020 16.1763 8.0253 42 Au 9.1390 18.2853 8.0253 43 Au 11.2480 18.2853 5.9163 44 Au 13.3570 20.3943 5.9163 45 Au 13.3570 18.2853 8.0253 46 Au 11.2480 20.3943 8.0253 47 Au 15.4660 18.2853 5.9163 48 Au 17.5750 20.3943 5.9163 49 Au 17.5750 18.2853 8.0253 50 Au 15.4660 20.3943 8.0253 51 Au 19.6840 18.2853 5.9163 52 Au 21.7930 18.2853 8.0253 53 Au 19.6840 20.3943 8.0253 54 Au 13.3570 22.5033 8.0253 55 Au 15.4660 22.5033 5.9163 56 Au 17.5750 22.5033 8.0253 57 Au 9.1390 7.7403 10.1343 58 Au 9.1390 5.6313 12.2433 59 Au 7.0300 7.7403 12.2433 60 Au 11.2480 5.6313 10.1343 61 Au 13.3570 7.7403 10.1343 62 Au 13.3570 5.6313 12.2433 63 Au 11.2480 7.7403 12.2433 64 Au 15.4660 5.6313 10.1343 65 Au 17.5750 7.7403 10.1343 66 Au 17.5750 5.6313 12.2433 67 Au 15.4660 7.7403 12.2433 68 Au 19.6840 5.6313 10.1343 69 Au 21.7930 7.7403 10.1343 70 Au 21.7930 5.6313 12.2433 71 Au 19.6840 7.7403 12.2433 72 Au 23.9020 7.7403 12.2433 73 Au 7.0300 9.8493 10.1343 74 Au 9.1390 11.9583 10.1343 75 Au 9.1390 9.8493 12.2433 76 Au 7.0300 11.9583 12.2433 77 Au 11.2480 9.8493 10.1343 78 Au 13.3570 11.9583 10.1343 79 Au 13.3570 9.8493 12.2433 80 Au 11.2480 11.9583 12.2433 81 Au 15.4660 9.8493 10.1343 82 Au 17.5750 11.9583 10.1343 83 Au 17.5750 9.8493 12.2433 84 Au 15.4660 11.9583 12.2433 85 Au 19.6840 9.8493 10.1343 86 Au 21.7930 11.9583 10.1343 87 Au 21.7930 9.8493 12.2433 88 Au 19.6840 11.9583 12.2433 89 Au 23.9020 9.8493 10.1343 90 Au 23.9020 11.9583 12.2433 91 Au 7.0300 14.0673 10.1343 92 Au 9.1390 16.1763 10.1343 93 Au 9.1390 14.0673 12.2433 94 Au 7.0300 16.1763 12.2433 95 Au 11.2480 14.0673 10.1343 96 Au 13.3570 16.1763 10.1343 97 Au 13.3570 14.0673 12.2433 98 Au 11.2480 16.1763 12.2433 99 Au 15.4660 14.0673 10.1343 100 Au 17.5750 16.1763 10.1343 101 Au 17.5750 14.0673 12.2433 102 Au 15.4660 16.1763 12.2433 103 Au 19.6840 14.0673 10.1343 104 Au 21.7930 16.1763 10.1343 105 Au 21.7930 14.0673 12.2433 106 Au 19.6840 16.1763 12.2433 107 Au 23.9020 14.0673 10.1343 108 Au 23.9020 16.1763 12.2433 109 Au 7.0300 18.2853 10.1343 110 Au 9.1390 20.3943 10.1343 111 Au 9.1390 18.2853 12.2433 112 Au 7.0300 20.3943 12.2433 113 Au 11.2480 18.2853 10.1343 114 Au 13.3570 20.3943 10.1343 115 Au 13.3570 18.2853 12.2433 116 Au 11.2480 20.3943 12.2433 117 Au 15.4660 18.2853 10.1343 118 Au 17.5750 20.3943 10.1343 119 Au 17.5750 18.2853 12.2433 120 Au 15.4660 20.3943 12.2433 121 Au 19.6840 18.2853 10.1343 122 Au 21.7930 20.3943 10.1343 123 Au 21.7930 18.2853 12.2433 124 Au 19.6840 20.3943 12.2433 125 Au 23.9020 18.2853 10.1343 126 Au 23.9020 20.3943 12.2433 127 Au 9.1390 22.5033 12.2433 128 Au 11.2480 22.5033 10.1343 129 Au 13.3570 22.5033 12.2433 130 Au 15.4660 22.5033 10.1343 131 Au 17.5750 22.5033 12.2433 132 Au 19.6840 22.5033 10.1343 133 Au 21.7930 22.5033 12.2433 134 Au 7.0300 5.6313 14.3523 135 Au 9.1390 7.7403 14.3523 136 Au 9.1390 5.6313 16.4613 137 Au 7.0300 7.7403 16.4613 138 Au 11.2480 5.6313 14.3523 139 Au 13.3570 7.7403 14.3523 140 Au 13.3570 5.6313 16.4613 141 Au 11.2480 7.7403 16.4613 142 Au 15.4660 5.6313 14.3523 143 Au 17.5750 7.7403 14.3523 144 Au 17.5750 5.6313 16.4613 145 Au 15.4660 7.7403 16.4613 146 Au 19.6840 5.6313 14.3523 147 Au 21.7930 7.7403 14.3523 148 Au 21.7930 5.6313 16.4613 149 Au 19.6840 7.7403 16.4613 150 Au 23.9020 5.6313 14.3523 151 Au 23.9020 7.7403 16.4613 152 Au 7.0300 9.8493 14.3523 153 Au 9.1390 11.9583 14.3523 154 Au 9.1390 9.8493 16.4613 155 Au 7.0300 11.9583 16.4613 156 Au 11.2480 9.8493 14.3523 157 Au 13.3570 11.9583 14.3523 158 Au 13.3570 9.8493 16.4613 159 Au 11.2480 11.9583 16.4613 160 Au 15.4660 9.8493 14.3523 161 Au 17.5750 11.9583 14.3523 162 Au 17.5750 9.8493 16.4613 163 Au 15.4660 11.9583 16.4613 164 Au 19.6840 9.8493 14.3523 165 Au 21.7930 11.9583 14.3523 166 Au 21.7930 9.8493 16.4613 167 Au 19.6840 11.9583 16.4613 168 Au 23.9020 9.8493 14.3523 169 Au 23.9020 11.9583 16.4613 170 Au 7.0300 14.0673 14.3523 171 Au 9.1390 16.1763 14.3523 172 Au 9.1390 14.0673 16.4613 173 Au 7.0300 16.1763 16.4613 174 Au 11.2480 14.0673 14.3523 175 Au 13.3570 16.1763 14.3523 176 Au 13.3570 14.0673 16.4613 177 Au 11.2480 16.1763 16.4613 178 Au 15.4660 14.0673 14.3523 179 Au 17.5750 16.1763 14.3523 180 Au 17.5750 14.0673 16.4613 181 Au 15.4660 16.1763 16.4613 182 Au 19.6840 14.0673 14.3523 183 Au 21.7930 16.1763 14.3523 184 Au 21.7930 14.0673 16.4613 185 Au 19.6840 16.1763 16.4613 186 Au 23.9020 14.0673 14.3523 187 Au 23.9020 16.1763 16.4613 188 Au 7.0300 18.2853 14.3523 189 Au 9.1390 20.3943 14.3523 190 Au 9.1390 18.2853 16.4613 191 Au 7.0300 20.3943 16.4613 192 Au 11.2480 18.2853 14.3523 193 Au 13.3570 20.3943 14.3523 194 Au 13.3570 18.2853 16.4613 195 Au 11.2480 20.3943 16.4613 196 Au 15.4660 18.2853 14.3523 197 Au 17.5750 20.3943 14.3523 198 Au 17.5750 18.2853 16.4613 199 Au 15.4660 20.3943 16.4613 200 Au 19.6840 18.2853 14.3523 201 Au 21.7930 20.3943 14.3523 202 Au 21.7930 18.2853 16.4613 203 Au 19.6840 20.3943 16.4613 204 Au 23.9020 18.2853 14.3523 205 Au 23.9020 20.3943 16.4613 206 Au 7.0300 22.5033 14.3523 207 Au 9.1390 22.5033 16.4613 208 Au 11.2480 22.5033 14.3523 209 Au 13.3570 22.5033 16.4613 210 Au 15.4660 22.5033 14.3523 211 Au 17.5750 22.5033 16.4613 212 Au 19.6840 22.5033 14.3523 213 Au 21.7930 22.5033 16.4613 214 Au 23.9020 22.5033 14.3523 215 Au 9.1390 7.7403 18.5703 216 Au 11.2480 5.6313 18.5703 217 Au 13.3570 7.7403 18.5703 218 Au 13.3570 5.6313 20.6793 219 Au 11.2480 7.7403 20.6793 220 Au 15.4660 5.6313 18.5703 221 Au 17.5750 7.7403 18.5703 222 Au 17.5750 5.6313 20.6793 223 Au 15.4660 7.7403 20.6793 224 Au 19.6840 5.6313 18.5703 225 Au 21.7930 7.7403 18.5703 226 Au 19.6840 7.7403 20.6793 227 Au 7.0300 9.8493 18.5703 228 Au 9.1390 11.9583 18.5703 229 Au 9.1390 9.8493 20.6793 230 Au 7.0300 11.9583 20.6793 231 Au 11.2480 9.8493 18.5703 232 Au 13.3570 11.9583 18.5703 233 Au 13.3570 9.8493 20.6793 234 Au 11.2480 11.9583 20.6793 235 Au 15.4660 9.8493 18.5703 236 Au 17.5750 11.9583 18.5703 237 Au 17.5750 9.8493 20.6793 238 Au 15.4660 11.9583 20.6793 239 Au 19.6840 9.8493 18.5703 240 Au 21.7930 11.9583 18.5703 241 Au 21.7930 9.8493 20.6793 242 Au 19.6840 11.9583 20.6793 243 Au 23.9020 9.8493 18.5703 244 Au 23.9020 11.9583 20.6793 245 Au 7.0300 14.0673 18.5703 246 Au 9.1390 16.1763 18.5703 247 Au 9.1390 14.0673 20.6793 248 Au 7.0300 16.1763 20.6793 249 Au 11.2480 14.0673 18.5703 250 Au 13.3570 16.1763 18.5703 251 Au 13.3570 14.0673 20.6793 252 Au 11.2480 16.1763 20.6793 253 Au 15.4660 14.0673 18.5703 254 Au 17.5750 16.1763 18.5703 255 Au 17.5750 14.0673 20.6793 256 Au 15.4660 16.1763 20.6793 257 Au 19.6840 14.0673 18.5703 258 Au 21.7930 16.1763 18.5703 259 Au 21.7930 14.0673 20.6793 260 Au 19.6840 16.1763 20.6793 261 Au 23.9020 14.0673 18.5703 262 Au 23.9020 16.1763 20.6793 263 Au 7.0300 18.2853 18.5703 264 Au 9.1390 20.3943 18.5703 265 Au 9.1390 18.2853 20.6793 266 Au 11.2480 18.2853 18.5703 267 Au 13.3570 20.3943 18.5703 268 Au 13.3570 18.2853 20.6793 269 Au 11.2480 20.3943 20.6793 270 Au 15.4660 18.2853 18.5703 271 Au 17.5750 20.3943 18.5703 272 Au 17.5750 18.2853 20.6793 273 Au 15.4660 20.3943 20.6793 274 Au 19.6840 18.2853 18.5703 275 Au 21.7930 20.3943 18.5703 276 Au 21.7930 18.2853 20.6793 277 Au 19.6840 20.3943 20.6793 278 Au 23.9020 18.2853 18.5703 279 Au 11.2480 22.5033 18.5703 280 Au 13.3570 22.5033 20.6793 281 Au 15.4660 22.5033 18.5703 282 Au 17.5750 22.5033 20.6793 283 Au 19.6840 22.5033 18.5703 284 Au 13.3570 7.7403 22.7883 285 Au 15.4660 5.6313 22.7883 286 Au 17.5750 7.7403 22.7883 287 Au 9.1390 11.9583 22.7883 288 Au 11.2480 9.8493 22.7883 289 Au 13.3570 11.9583 22.7883 290 Au 15.4660 9.8493 22.7883 291 Au 17.5750 11.9583 22.7883 292 Au 19.6840 9.8493 22.7883 293 Au 21.7930 11.9583 22.7883 294 Au 7.0300 14.0673 22.7883 295 Au 9.1390 16.1763 22.7883 296 Au 11.2480 14.0673 22.7883 297 Au 13.3570 16.1763 22.7883 298 Au 15.4660 14.0673 22.7883 299 Au 17.5750 16.1763 22.7883 300 Au 19.6840 14.0673 22.7883 301 Au 21.7930 16.1763 22.7883 302 Au 23.9020 14.0673 22.7883 303 Au 11.2480 18.2853 22.7883 304 Au 13.3570 20.3943 22.7883 305 Au 15.4660 18.2853 22.7883 306 Au 17.5750 20.3943 22.7883 307 Au 19.6840 18.2853 22.7883 308 Au 15.4660 22.5033 22.7883 309 C 10.5979 24.2794 19.2204 310 O 10.2241 25.3007 19.5942 .---------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | Au | / | Au Au | / | O | / | AuC AuAu Au Au | * | Au Au Au AuAu AuAu | | | Au AuAu Au Au Au AuAu Au Au AuAu | | | | | | Au Au Au AuAu Au Au Au AuAu Au Au Au | | | AuAu AuAu AuAu Au AuAu AuAu Au AuAu Au Au | | | Au AuAu Au AuAu AuAu Au AuAu Au AuAu Au Au | | | | | | Au AuAu AuAu AuAu Au AuAu AuAu Au AuAu AuAu Au | | | Au AuAu Au AuAu AuAu Au AuAu AuAu Au Au Au | | | Au AuAu AuAu AuAu Au AuAu AuAu Au AuAu AuAu Au | | | AuAu AuAu Au AuAu AuAu Au AuAu AuAu AuAu Au Au | | | | | | Au AuAu AuAu AuAu Au AuAu AuAu Au AuAu AuAu | | | Au Au AuAu Au AuAu AuAu Au AuAu AuAu AuAu Au Au | | | Au Au AuAu AuAu AuAu Au AuAu AuAu Au AuAu Au Au | | | | | | AuAu Au Au AuAu AuAu Au AuAu AuAu AuAu Au | | | Au Au AuAu AuAu AuAu Au AuAu AuAu Au AuAu AuAu | | | Au Au AuAu AuAu AuAu Au AuAu AuAu AuAu Au | | .---------------------------------------------------------------------------. | / Au Au Au AuAu AuAu Au AuAu AuAu Au AuAu Au / | / AuAu Au Au Au AuAu Au Au AuAu Au Au / | / Au AuAu Au AuAu AuAu Au Au Au Au / | / AuAu Au Au AuAu Au / | / / | / AuAu Au Au Au / | / Au Au / | / Au / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *---------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 30.932000 0.000000 0.000000 176 0.1757 2. axis: no 0.000000 30.932000 0.000000 176 0.1757 3. axis: no 0.000000 0.000000 30.932000 176 0.1757 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/kleis/gpaw-setups/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis C-setup: name : Carbon id : 5e1162da8ccece2d28d8b78a977ec463 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/kleis/gpaw-setups/C.RPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.815 0.635 2p(2) -5.254 0.635 *s 13.396 0.635 *p 21.957 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Au-setup: name : Gold id : f729301af73151f9133db6f6e28f92a1 Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/kleis/gpaw-setups/Au.RPBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.611 1.323 6p(0) -0.793 1.323 5d(10) -6.824 1.323 *s 21.600 1.323 *p 26.419 1.323 *d 20.388 1.323 Using partial waves for Au as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: fd Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -159636532.859646 Gamma Point Calculation Total number of cores used: 4096 Domain Decomposition: 8 x 16 x 4 Parallelization over states: 8 Parallel eigensolver using ScaLAPACK/BLACS: 4 x 4 grid with 64 x 64 blocksize 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 1760 Bands to Converge: Occupied States Only Number of Valence Electrons: 3409 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:29:34 -0.9 -706.32764 3 47 iter: 2 15:30:32 -2.0 -794.05963 8 iter: 3 15:31:29 -2.5 -810.07677 4 iter: 4 15:32:40 -2.3 -1.4 -778.50914 62 28 iter: 5 15:33:51 -1.6 -1.5 -736.09184 5 26 iter: 6 15:35:03 -1.8 -1.7 -736.03641 67 29 iter: 7 15:36:14 -2.6 -2.0 -750.18533 25 25 iter: 8 15:37:24 -2.7 -2.0 -745.03020 29 21 iter: 9 15:38:35 -3.2 -2.2 -745.74334 19 21 iter: 10 15:39:45 -3.4 -2.3 -746.06020 14 18 iter: 11 15:40:54 -3.9 -2.5 -746.33694 10 15 iter: 12 15:42:04 -4.0 -2.5 -746.28688 6 13 iter: 13 15:43:13 -4.1 -2.6 -746.03919 3 11 iter: 14 15:44:22 -4.0 -2.8 -746.02714 3 10 iter: 15 15:45:31 -4.7 -3.1 -746.10505 3 10 iter: 16 15:46:39 -5.1 -3.1 -746.09277 3 8 iter: 17 15:47:46 -5.4 -3.1 -746.13493 2 2 iter: 18 15:48:55 -5.1 -3.1 -746.12490 3 7 iter: 19 15:50:04 -5.2 -3.2 -746.11436 4 11 iter: 20 15:51:13 -5.6 -3.3 -746.10771 3 8 iter: 21 15:52:21 -5.9 -3.4 -746.13331 3 6 iter: 22 15:53:30 -6.1 -3.4 -746.11717 3 4 iter: 23 15:54:38 -5.6 -3.4 -746.12908 3 6 iter: 24 15:55:46 -6.2 -3.6 -746.11296 3 2 iter: 25 15:56:54 -6.4 -3.7 -746.14028 2 4 iter: 26 15:58:02 -6.6 -3.8 -746.14564 2 4 iter: 27 15:59:10 -6.3 -3.8 -746.14377 3 3 iter: 28 16:00:18 -6.9 -4.0 -746.13918 2 3 iter: 29 16:01:26 -7.2 -4.2 -746.13238 3 2 iter: 30 16:02:34 -7.0 -4.3 -746.12293 3 2 iter: 31 16:03:42 -7.3 -4.4 -746.13415 2 2 iter: 32 16:04:50 -7.4 -4.5 -746.14545 2 2 iter: 33 16:05:57 -7.6 -4.5 -746.15668 2 1 iter: 34 16:07:05 -7.5 -4.6 -746.13284 2 1 iter: 35 16:08:13 -7.7 -4.8 -746.11840 2 1 iter: 36 16:09:20 -7.9 -4.9 -746.13701 2 1 iter: 37 16:10:28 -8.1 -4.9 -746.16184 2 1 iter: 38 16:11:36 -8.0 -4.9 -746.14576 2 1 iter: 39 16:12:44 -8.2 -4.9 -746.12495 1 1 iter: 40 16:13:51 -8.5 -5.1 -746.14178 2 1 iter: 41 16:14:59 -8.3 -5.0 -746.13389 2 1 iter: 42 16:16:07 -7.6 -4.6 -746.14064 2 3 iter: 43 16:17:15 -7.8 -4.1 -746.14854 2 2 iter: 44 16:18:22 -8.5 -4.4 -746.15420 2 1 iter: 45 16:19:30 -8.6 -4.7 -746.14758 2 1 iter: 46 16:20:38 -8.7 -4.8 -746.14556 1 1 iter: 47 16:21:45 -8.6 -5.1 -746.13530 2 1 iter: 48 16:22:53 -8.8 -5.0 -746.13680 2 1 iter: 49 16:24:01 -9.0 -4.9 -746.14654 2 1 iter: 50 16:25:08 -9.1 -5.1 -746.14709 2 1 ------------------------------------ Converged After 50 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -159636532.85965) ------------------------- Kinetic: -3668.32884 Potential: +2948.20291 External: +0.00000 XC: -74.49302 Entropy (-ST): -0.08077 Local: +48.51224 ------------------------- Free Energy: -746.18748 Zero Kelvin: -746.14709 Fermi Level: -4.87011 Band Eigenvalues Occupancy 0 -29.69493 2.00000 1 -15.33779 2.00000 2 -13.26892 2.00000 3 -13.03872 2.00000 4 -12.87515 2.00000 5 -12.87241 2.00000 6 -12.86016 2.00000 7 -12.46473 2.00000 8 -12.46466 2.00000 9 -12.45686 2.00000 10 -12.35789 2.00000 11 -12.35296 2.00000 12 -12.33780 2.00000 13 -12.33590 2.00000 14 -12.25024 2.00000 15 -12.02887 2.00000 16 -11.96071 2.00000 17 -11.95596 2.00000 18 -11.95427 2.00000 19 -11.89184 2.00000 20 -11.89103 2.00000 21 -11.88733 2.00000 22 -11.62200 2.00000 23 -11.62197 2.00000 24 -11.61905 2.00000 25 -11.54595 2.00000 26 -11.54472 2.00000 27 -11.54057 2.00000 28 -11.46731 2.00000 29 -11.46595 2.00000 30 -11.42534 2.00000 31 -11.33604 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-4.88532 1.64136 1703 -4.88250 1.55064 1704 -4.86438 0.72084 1705 -4.86156 0.59665 1706 -4.85720 0.43132 1707 -4.85245 0.29202 1708 -4.84127 0.10583 1709 -4.82255 0.01704 1710 -4.80098 0.00199 1711 -4.79829 0.00152 1712 -4.77673 0.00018 1713 -4.77168 0.00011 1714 -4.69197 0.00000 1715 -4.65281 0.00000 1716 -4.64055 0.00000 1717 -4.63589 0.00000 1718 -4.55440 0.00000 1719 -4.54999 0.00000 1720 -4.53733 0.00000 1721 -4.44352 0.00000 1722 -4.44224 0.00000 1723 -4.44119 0.00000 1724 -4.41300 0.00000 1725 -4.40869 0.00000 1726 -4.40385 0.00000 1727 -4.38405 0.00000 1728 -4.29670 0.00000 1729 -4.28429 0.00000 1730 -4.27723 0.00000 1731 -4.24133 0.00000 1732 -4.23483 0.00000 1733 -4.23268 0.00000 1734 -4.23186 0.00000 1735 -4.23087 0.00000 1736 -4.19976 0.00000 1737 -4.18462 0.00000 1738 -4.16371 0.00000 1739 -4.11318 0.00000 1740 -4.10565 0.00000 1741 -4.09733 0.00000 1742 -4.01264 0.00000 1743 -4.00645 0.00000 1744 -3.99821 0.00000 1745 -3.99115 0.00000 1746 -3.98995 0.00000 1747 -3.97698 0.00000 1748 -3.95300 0.00000 1749 -3.94199 0.00000 1750 -3.94156 0.00000 1751 -3.94007 0.00000 1752 -3.93662 0.00000 1753 -3.93484 0.00000 1754 -3.89952 0.00000 1755 -3.82825 0.00000 1756 -3.82434 0.00000 1757 -3.80415 0.00000 1758 -3.78039 0.00000 1759 -3.74863 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.15242546 0.35173018 0.15471445] Memory usage: 793.35 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 82.126 9.352 0.3% | Hamiltonian: 16.521 0.001 0.0% | Atomic: 0.000 0.000 0.0% | Communicate energies: 9.198 9.198 0.3% | Hartree integrate/restrict: 0.013 0.013 0.0% | Initialize Hamiltonian: 0.032 0.032 0.0% | Poisson: 6.334 6.334 0.2% | XC 3D grid: 0.940 0.940 0.0% | vbar: 0.003 0.003 0.0% | LCAO initialization: 56.253 4.647 0.1% | LCAO eigensolver: 18.016 0.014 0.0% | Atomic Hamiltonian: 0.000 0.000 0.0% | Blacs Orbital Layouts: 15.893 0.003 0.0% | General diagonalize: 15.761 15.761 0.5% | Redistribute coefs: 0.119 0.119 0.0% | Send coefs to domains: 0.009 0.009 0.0% | Calculate projections: 0.000 0.000 0.0% | Distribute overlap matrix: 2.102 0.581 0.0% | Distribute overlap matrix: 1.521 1.521 0.0% | Potential matrix: 0.008 0.008 0.0% | LCAO to grid: 0.015 0.015 0.0% | Set positions (LCAO WFS): 33.575 7.013 0.2% | Basic WFS set positions: 0.001 0.001 0.0% | Basis functions set positions: 0.056 0.056 0.0% | Distribute overlap matrix: 0.747 0.747 0.0% | TCI: Calculate S, T, P: 25.758 25.758 0.7% | SCF-cycle: 3418.541 150.214 4.3% |-| Density: 11.141 0.012 0.0% | Atomic density matrices: 0.004 0.004 0.0% | Mix: 1.519 1.519 0.0% | Multipole moments: 6.136 6.136 0.2% | Pseudo density: 3.470 3.470 0.1% | Hamiltonian: 525.436 0.027 0.0% | Atomic: 0.008 0.008 0.0% | Communicate energies: 433.553 433.553 12.4% |----| Hartree integrate/restrict: 0.627 0.627 0.0% | Poisson: 45.615 45.615 1.3% || XC 3D grid: 45.493 45.493 1.3% || vbar: 0.114 0.114 0.0% | Orthonormalize: 593.993 0.024 0.0% | Blacs Band Layouts: 22.422 0.005 0.0% | Inverse Cholesky: 22.417 22.417 0.6% | calc_matrix: 398.292 398.292 11.4% |----| rotate_psi: 173.255 173.255 4.9% |-| RMM-DIIS: 1494.967 693.591 19.8% |-------| precondition: 801.377 801.377 22.9% |--------| Subspace diag: 642.790 0.023 0.0% | Blacs Band Layouts: 227.034 0.011 0.0% | Diagonalize: 226.983 226.983 6.5% |--| Distribute results: 0.040 0.040 0.0% | calc_matrix: 246.719 246.719 7.0% |--| rotate_psi: 169.015 169.015 4.8% |-| Other: 0.367 0.367 0.0% | ============================================================ Total: 3501.034 100.0% ============================================================ date: Wed Apr 28 16:25:08 2010