___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7803 |___|_| User: ???@ion-R10-1 Date: Tue Mar 15 15:41:51 2011 Arch: BGP Pid: 100 Dir: /gpaw/lib/python2.6/site-packages/gpaw ase: /gpaw/lib/python2.6/site-packages/ase version: 3.5.0.2047 numpy: /gpaw/lib/python2.6/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Calculator 149.09 MiB Initial overhead 96.93 MiB Density 10.14 MiB Arrays 1.42 MiB Localized functions 5.99 MiB Mixer 0.74 MiB Interpolator 1.98 MiB Hamiltonian 6.84 MiB Arrays 0.93 MiB Restrictor 1.16 MiB XC 0.00 MiB Poisson 4.30 MiB vbar 0.44 MiB Wavefunctions 35.18 MiB Arrays psit_nG 12.18 MiB Eigensolver 0.28 MiB Projectors 1.00 MiB Overlap op 21.60 MiB Kinetic operator 0.12 MiB Positions: 0 Pt 6.0020 8.0015 12.0005 1 Pt 8.0015 6.0020 12.0005 2 Pt 8.0015 8.0015 10.0010 3 Pt 6.0020 6.0020 14.0000 4 Pt 6.0020 8.0015 15.9995 5 Pt 8.0015 6.0020 15.9995 6 Pt 8.0015 8.0015 14.0000 7 Pt 8.0015 8.0015 17.9990 8 Pt 6.0020 12.0005 8.0015 9 Pt 8.0015 10.0010 8.0015 10 Pt 8.0015 12.0005 6.0020 11 Pt 6.0020 10.0010 10.0010 12 Pt 6.0020 12.0005 12.0005 13 Pt 8.0015 10.0010 12.0005 14 Pt 8.0015 12.0005 10.0010 15 Pt 6.0020 10.0010 14.0000 16 Pt 6.0020 12.0005 15.9995 17 Pt 8.0015 10.0010 15.9995 18 Pt 8.0015 12.0005 14.0000 19 Pt 6.0020 10.0010 17.9990 20 Pt 6.0020 12.0005 19.9985 21 Pt 8.0015 10.0010 19.9985 22 Pt 8.0015 12.0005 17.9990 23 Pt 8.0015 12.0005 21.9980 24 Pt 6.0020 14.0000 6.0020 25 Pt 6.0020 15.9995 8.0015 26 Pt 8.0015 14.0000 8.0015 27 Pt 8.0015 15.9995 6.0020 28 Pt 6.0020 14.0000 10.0010 29 Pt 6.0020 15.9995 12.0005 30 Pt 8.0015 14.0000 12.0005 31 Pt 8.0015 15.9995 10.0010 32 Pt 6.0020 14.0000 14.0000 33 Pt 6.0020 15.9995 15.9995 34 Pt 8.0015 14.0000 15.9995 35 Pt 8.0015 15.9995 14.0000 36 Pt 6.0020 14.0000 17.9990 37 Pt 6.0020 15.9995 19.9985 38 Pt 8.0015 14.0000 19.9985 39 Pt 8.0015 15.9995 17.9990 40 Pt 6.0020 14.0000 21.9980 41 Pt 8.0015 15.9995 21.9980 42 Pt 8.0015 17.9990 8.0015 43 Pt 6.0020 17.9990 10.0010 44 Pt 6.0020 19.9985 12.0005 45 Pt 8.0015 17.9990 12.0005 46 Pt 8.0015 19.9985 10.0010 47 Pt 6.0020 17.9990 14.0000 48 Pt 6.0020 19.9985 15.9995 49 Pt 8.0015 17.9990 15.9995 50 Pt 8.0015 19.9985 14.0000 51 Pt 6.0020 17.9990 17.9990 52 Pt 8.0015 17.9990 19.9985 53 Pt 8.0015 19.9985 17.9990 54 Pt 8.0015 21.9980 12.0005 55 Pt 6.0020 21.9980 14.0000 56 Pt 8.0015 21.9980 15.9995 57 Pt 10.0010 8.0015 8.0015 58 Pt 12.0005 6.0020 8.0015 59 Pt 12.0005 8.0015 6.0020 60 Pt 10.0010 6.0020 10.0010 61 Pt 10.0010 8.0015 12.0005 62 Pt 12.0005 6.0020 12.0005 63 Pt 12.0005 8.0015 10.0010 64 Pt 10.0010 6.0020 14.0000 65 Pt 10.0010 8.0015 15.9995 66 Pt 12.0005 6.0020 15.9995 67 Pt 12.0005 8.0015 14.0000 68 Pt 10.0010 6.0020 17.9990 69 Pt 10.0010 8.0015 19.9985 70 Pt 12.0005 6.0020 19.9985 71 Pt 12.0005 8.0015 17.9990 72 Pt 12.0005 8.0015 21.9980 73 Pt 10.0010 10.0010 6.0020 74 Pt 10.0010 12.0005 8.0015 75 Pt 12.0005 10.0010 8.0015 76 Pt 12.0005 12.0005 6.0020 77 Pt 10.0010 10.0010 10.0010 78 Pt 10.0010 12.0005 12.0005 79 Pt 12.0005 10.0010 12.0005 80 Pt 12.0005 12.0005 10.0010 81 Pt 10.0010 10.0010 14.0000 82 Pt 10.0010 12.0005 15.9995 83 Pt 12.0005 10.0010 15.9995 84 Pt 12.0005 12.0005 14.0000 85 Pt 10.0010 10.0010 17.9990 86 Pt 10.0010 12.0005 19.9985 87 Pt 12.0005 10.0010 19.9985 88 Pt 12.0005 12.0005 17.9990 89 Pt 10.0010 10.0010 21.9980 90 Pt 12.0005 12.0005 21.9980 91 Pt 10.0010 14.0000 6.0020 92 Pt 10.0010 15.9995 8.0015 93 Pt 12.0005 14.0000 8.0015 94 Pt 12.0005 15.9995 6.0020 95 Pt 10.0010 14.0000 10.0010 96 Pt 10.0010 15.9995 12.0005 97 Pt 12.0005 14.0000 12.0005 98 Pt 12.0005 15.9995 10.0010 99 Pt 10.0010 14.0000 14.0000 100 Pt 10.0010 15.9995 15.9995 101 Pt 12.0005 14.0000 15.9995 102 Pt 12.0005 15.9995 14.0000 103 Pt 10.0010 14.0000 17.9990 104 Pt 10.0010 15.9995 19.9985 105 Pt 12.0005 14.0000 19.9985 106 Pt 12.0005 15.9995 17.9990 107 Pt 10.0010 14.0000 21.9980 108 Pt 12.0005 15.9995 21.9980 109 Pt 10.0010 17.9990 6.0020 110 Pt 10.0010 19.9985 8.0015 111 Pt 12.0005 17.9990 8.0015 112 Pt 12.0005 19.9985 6.0020 113 Pt 10.0010 17.9990 10.0010 114 Pt 10.0010 19.9985 12.0005 115 Pt 12.0005 17.9990 12.0005 116 Pt 12.0005 19.9985 10.0010 117 Pt 10.0010 17.9990 14.0000 118 Pt 10.0010 19.9985 15.9995 119 Pt 12.0005 17.9990 15.9995 120 Pt 12.0005 19.9985 14.0000 121 Pt 10.0010 17.9990 17.9990 122 Pt 10.0010 19.9985 19.9985 123 Pt 12.0005 17.9990 19.9985 124 Pt 12.0005 19.9985 17.9990 125 Pt 10.0010 17.9990 21.9980 126 Pt 12.0005 19.9985 21.9980 127 Pt 12.0005 21.9980 8.0015 128 Pt 10.0010 21.9980 10.0010 129 Pt 12.0005 21.9980 12.0005 130 Pt 10.0010 21.9980 14.0000 131 Pt 12.0005 21.9980 15.9995 132 Pt 10.0010 21.9980 17.9990 133 Pt 12.0005 21.9980 19.9985 134 Pt 14.0000 6.0020 6.0020 135 Pt 14.0000 8.0015 8.0015 136 Pt 15.9995 6.0020 8.0015 137 Pt 15.9995 8.0015 6.0020 138 Pt 14.0000 6.0020 10.0010 139 Pt 14.0000 8.0015 12.0005 140 Pt 15.9995 6.0020 12.0005 141 Pt 15.9995 8.0015 10.0010 142 Pt 14.0000 6.0020 14.0000 143 Pt 14.0000 8.0015 15.9995 144 Pt 15.9995 6.0020 15.9995 145 Pt 15.9995 8.0015 14.0000 146 Pt 14.0000 6.0020 17.9990 147 Pt 14.0000 8.0015 19.9985 148 Pt 15.9995 6.0020 19.9985 149 Pt 15.9995 8.0015 17.9990 150 Pt 14.0000 6.0020 21.9980 151 Pt 15.9995 8.0015 21.9980 152 Pt 14.0000 10.0010 6.0020 153 Pt 14.0000 12.0005 8.0015 154 Pt 15.9995 10.0010 8.0015 155 Pt 15.9995 12.0005 6.0020 156 Pt 14.0000 10.0010 10.0010 157 Pt 14.0000 12.0005 12.0005 158 Pt 15.9995 10.0010 12.0005 159 Pt 15.9995 12.0005 10.0010 160 Pt 14.0000 10.0010 14.0000 161 Pt 14.0000 12.0005 15.9995 162 Pt 15.9995 10.0010 15.9995 163 Pt 15.9995 12.0005 14.0000 164 Pt 14.0000 10.0010 17.9990 165 Pt 14.0000 12.0005 19.9985 166 Pt 15.9995 10.0010 19.9985 167 Pt 15.9995 12.0005 17.9990 168 Pt 14.0000 10.0010 21.9980 169 Pt 15.9995 12.0005 21.9980 170 Pt 14.0000 14.0000 6.0020 171 Pt 14.0000 15.9995 8.0015 172 Pt 15.9995 14.0000 8.0015 173 Pt 15.9995 15.9995 6.0020 174 Pt 14.0000 14.0000 10.0010 175 Pt 14.0000 15.9995 12.0005 176 Pt 15.9995 14.0000 12.0005 177 Pt 15.9995 15.9995 10.0010 178 Pt 14.0000 14.0000 14.0000 179 Pt 14.0000 15.9995 15.9995 180 Pt 15.9995 14.0000 15.9995 181 Pt 15.9995 15.9995 14.0000 182 Pt 14.0000 14.0000 17.9990 183 Pt 14.0000 15.9995 19.9985 184 Pt 15.9995 14.0000 19.9985 185 Pt 15.9995 15.9995 17.9990 186 Pt 14.0000 14.0000 21.9980 187 Pt 15.9995 15.9995 21.9980 188 Pt 14.0000 17.9990 6.0020 189 Pt 14.0000 19.9985 8.0015 190 Pt 15.9995 17.9990 8.0015 191 Pt 15.9995 19.9985 6.0020 192 Pt 14.0000 17.9990 10.0010 193 Pt 14.0000 19.9985 12.0005 194 Pt 15.9995 17.9990 12.0005 195 Pt 15.9995 19.9985 10.0010 196 Pt 14.0000 17.9990 14.0000 197 Pt 14.0000 19.9985 15.9995 198 Pt 15.9995 17.9990 15.9995 199 Pt 15.9995 19.9985 14.0000 200 Pt 14.0000 17.9990 17.9990 201 Pt 14.0000 19.9985 19.9985 202 Pt 15.9995 17.9990 19.9985 203 Pt 15.9995 19.9985 17.9990 204 Pt 14.0000 17.9990 21.9980 205 Pt 15.9995 19.9985 21.9980 206 Pt 14.0000 21.9980 6.0020 207 Pt 15.9995 21.9980 8.0015 208 Pt 14.0000 21.9980 10.0010 209 Pt 15.9995 21.9980 12.0005 210 Pt 14.0000 21.9980 14.0000 211 Pt 15.9995 21.9980 15.9995 212 Pt 14.0000 21.9980 17.9990 213 Pt 15.9995 21.9980 19.9985 214 Pt 14.0000 21.9980 21.9980 215 Pt 17.9990 8.0015 8.0015 216 Pt 17.9990 6.0020 10.0010 217 Pt 17.9990 8.0015 12.0005 218 Pt 19.9985 6.0020 12.0005 219 Pt 19.9985 8.0015 10.0010 220 Pt 17.9990 6.0020 14.0000 221 Pt 17.9990 8.0015 15.9995 222 Pt 19.9985 6.0020 15.9995 223 Pt 19.9985 8.0015 14.0000 224 Pt 17.9990 6.0020 17.9990 225 Pt 17.9990 8.0015 19.9985 226 Pt 19.9985 8.0015 17.9990 227 Pt 17.9990 10.0010 6.0020 228 Pt 17.9990 12.0005 8.0015 229 Pt 19.9985 10.0010 8.0015 230 Pt 19.9985 12.0005 6.0020 231 Pt 17.9990 10.0010 10.0010 232 Pt 17.9990 12.0005 12.0005 233 Pt 19.9985 10.0010 12.0005 234 Pt 19.9985 12.0005 10.0010 235 Pt 17.9990 10.0010 14.0000 236 Pt 17.9990 12.0005 15.9995 237 Pt 19.9985 10.0010 15.9995 238 Pt 19.9985 12.0005 14.0000 239 Pt 17.9990 10.0010 17.9990 240 Pt 17.9990 12.0005 19.9985 241 Pt 19.9985 10.0010 19.9985 242 Pt 19.9985 12.0005 17.9990 243 Pt 17.9990 10.0010 21.9980 244 Pt 19.9985 12.0005 21.9980 245 Pt 17.9990 14.0000 6.0020 246 Pt 17.9990 15.9995 8.0015 247 Pt 19.9985 14.0000 8.0015 248 Pt 19.9985 15.9995 6.0020 249 Pt 17.9990 14.0000 10.0010 250 Pt 17.9990 15.9995 12.0005 251 Pt 19.9985 14.0000 12.0005 252 Pt 19.9985 15.9995 10.0010 253 Pt 17.9990 14.0000 14.0000 254 Pt 17.9990 15.9995 15.9995 255 Pt 19.9985 14.0000 15.9995 256 Pt 19.9985 15.9995 14.0000 257 Pt 17.9990 14.0000 17.9990 258 Pt 17.9990 15.9995 19.9985 259 Pt 19.9985 14.0000 19.9985 260 Pt 19.9985 15.9995 17.9990 261 Pt 17.9990 14.0000 21.9980 262 Pt 19.9985 15.9995 21.9980 263 Pt 17.9990 17.9990 6.0020 264 Pt 17.9990 19.9985 8.0015 265 Pt 19.9985 17.9990 8.0015 266 Pt 17.9990 17.9990 10.0010 267 Pt 17.9990 19.9985 12.0005 268 Pt 19.9985 17.9990 12.0005 269 Pt 19.9985 19.9985 10.0010 270 Pt 17.9990 17.9990 14.0000 271 Pt 17.9990 19.9985 15.9995 272 Pt 19.9985 17.9990 15.9995 273 Pt 19.9985 19.9985 14.0000 274 Pt 17.9990 17.9990 17.9990 275 Pt 17.9990 19.9985 19.9985 276 Pt 19.9985 17.9990 19.9985 277 Pt 19.9985 19.9985 17.9990 278 Pt 17.9990 17.9990 21.9980 279 Pt 17.9990 21.9980 10.0010 280 Pt 19.9985 21.9980 12.0005 281 Pt 17.9990 21.9980 14.0000 282 Pt 19.9985 21.9980 15.9995 283 Pt 17.9990 21.9980 17.9990 284 Pt 21.9980 8.0015 12.0005 285 Pt 21.9980 6.0020 14.0000 286 Pt 21.9980 8.0015 15.9995 287 Pt 21.9980 12.0005 8.0015 288 Pt 21.9980 10.0010 10.0010 289 Pt 21.9980 12.0005 12.0005 290 Pt 21.9980 10.0010 14.0000 291 Pt 21.9980 12.0005 15.9995 292 Pt 21.9980 10.0010 17.9990 293 Pt 21.9980 12.0005 19.9985 294 Pt 21.9980 14.0000 6.0020 295 Pt 21.9980 15.9995 8.0015 296 Pt 21.9980 14.0000 10.0010 297 Pt 21.9980 15.9995 12.0005 298 Pt 21.9980 14.0000 14.0000 299 Pt 21.9980 15.9995 15.9995 300 Pt 21.9980 14.0000 17.9990 301 Pt 21.9980 15.9995 19.9985 302 Pt 21.9980 14.0000 21.9980 303 Pt 21.9980 17.9990 10.0010 304 Pt 21.9980 19.9985 12.0005 305 Pt 21.9980 17.9990 14.0000 306 Pt 21.9980 19.9985 15.9995 307 Pt 21.9980 17.9990 17.9990 308 Pt 21.9980 21.9980 14.0000 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | Pt | / | Pt Pt | / | Pt PtPt PtPt | / | | / | Pt PtPt PtPt Pt Pt | / | Pt PtPt Pt PtPt PtPt Pt PtPt Pt | * | PtPt PtPt Pt PtPt Pt PtPt Pt Pt Pt | | | PtPt PtPt PtPt PtPtPt PtPt PtPt Pt PtPt | | | Pt PtPt PtPt PtPt PtPt PtPt Pt Pt PtPt Pt | | | | | | Pt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt Pt Pt | | | PtPt PtPtPt PtPt PtPt PtPt PtPt Pt Pt Pt | | | Pt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt PtPt | | | Pt PtPtPt PtPt PtPt PtPt PtPt PtPtPt PtPt Pt | | | Pt Pt Pt PtPt PtPt Pt PtPt Pt Pt | | | Pt Pt Pt Pt PtPt Pt | | | Pt PtPt PtPtPt PtPt PtPt PtPt PtPt PtPtPt Pt | | | PtPt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt Pt | | | Pt Pt Pt PtPt PtPt PtPt PtPt PtPtPt PtPt | | |Pt Pt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt Pt | | | | | | Pt PtPt Pt Pt PtPt PtPt PtPt PtPt PtPt Pt | | | PtPt Pt PtPt PtPt PtPtPt PtPt PtPt PtPt | | .----Pt-Pt--Pt-PtPt---Pt-PtPt---Pt-PtPt---PtPt-----------------------. | / Pt PtPt Pt PtPt PtPt Pt PtPt Pt / | / Pt Pt PtPt PtPt Pt / | / / | / PtPt PtPt Pt / | / Pt Pt / | / Pt / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 28.000000 0.000000 0.000000 200 0.1400 2. axis: no 0.000000 28.000000 0.000000 200 0.1400 3. axis: no 0.000000 0.000000 28.000000 200 0.1400 Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /soft/apps/gpaw-setups-0.6.6300/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -154620481.784382 Gamma Point Calculation Total number of cores used: 8192 Domain Decomposition: 8 x 16 x 8 Parallelization over states: 8 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: BLACS 8 x 8 grid with 32 x 32 blocksize Orthonormalizer layout: BLACS 8 x 8 grid with 32 x 32 blocksize Symmetries present: 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 60 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 5e-08 Number of Bands in Calculation: 1848 Bands to Converge: Occupied States Only Number of Valence Electrons: 3090 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:45:12 -0.3 -1446.51810 3 74 iter: 2 15:46:21 -1.3 -1592.97928 5 iter: 3 15:47:31 -1.7 -1624.84721 3 iter: 4 15:48:51 -2.2 -1.2 -1659.28480 77 51 iter: 5 15:50:10 -2.8 -1.2 -1594.23561 35 48 iter: 6 15:51:28 -2.6 -1.2 -1587.19845 9 37 iter: 7 15:52:47 -1.7 -1.2 -1521.17137 58 39 iter: 8 15:54:05 -1.3 -1.4 -1574.69971 23 40 iter: 9 15:55:23 -2.2 -1.4 -1524.43697 17 28 iter: 10 15:56:40 -2.9 -1.7 -1526.27023 7 21 iter: 11 15:57:57 -2.8 -1.7 -1515.13599 14 22 iter: 12 15:59:14 -3.4 -1.9 -1521.52015 7 23 iter: 13 16:00:32 -4.1 -1.8 -1514.71819 7 27 iter: 14 16:01:49 -4.2 -2.0 -1513.96950 6 18 iter: 15 16:03:05 -4.2 -2.0 -1513.83470 5 17 iter: 16 16:04:22 -3.9 -2.0 -1516.10349 12 31 iter: 17 16:05:40 -4.1 -1.9 -1513.32135 8 25 iter: 18 16:06:56 -3.7 -2.0 -1511.97272 8 22 iter: 19 16:08:14 -3.8 -2.1 -1512.56298 8 26 iter: 20 16:09:31 -4.1 -2.0 -1520.36845 7 26 iter: 21 16:10:48 -4.2 -1.8 -1512.03632 4 22 iter: 22 16:12:03 -4.4 -2.1 -1511.95937 3 15 iter: 23 16:13:19 -4.7 -2.1 -1512.47748 2 18 iter: 24 16:14:35 -4.7 -2.1 -1512.07089 4 18 iter: 25 16:15:52 -4.7 -2.1 -1513.28378 3 19 iter: 26 16:17:09 -4.6 -2.0 -1512.43939 4 20 iter: 27 16:18:26 -4.1 -2.1 -1512.22377 4 24 iter: 28 16:19:42 -4.2 -2.2 -1512.70268 4 16 iter: 29 16:20:58 -4.6 -2.1 -1512.30388 3 17 iter: 30 16:22:14 -4.8 -2.3 -1512.33441 3 19 iter: 31 16:23:31 -4.9 -2.2 -1512.95284 4 22 iter: 32 16:24:47 -4.9 -2.1 -1512.47553 4 20 iter: 33 16:26:03 -5.1 -2.2 -1512.07338 3 13 iter: 34 16:27:20 -4.9 -2.4 -1512.26145 3 16 iter: 35 16:28:36 -5.0 -2.3 -1512.51232 3 19 iter: 36 16:29:53 -4.9 -2.2 -1512.33601 5 22 iter: 37 16:31:10 -5.1 -2.3 -1512.27612 3 18 iter: 38 16:32:25 -4.6 -2.3 -1512.08905 5 17 iter: 39 16:33:43 -5.0 -2.4 -1513.01819 4 23 iter: 40 16:35:00 -5.0 -2.2 -1512.08161 3 19 iter: 41 16:36:16 -5.0 -2.4 -1512.00087 3 13 iter: 42 16:37:32 -5.0 -2.4 -1511.87897 4 18 iter: 43 16:38:48 -5.1 -2.5 -1511.86888 3 16 iter: 44 16:40:04 -5.2 -2.5 -1512.03810 5 21 iter: 45 16:41:20 -5.4 -2.4 -1511.95179 3 17 iter: 46 16:42:37 -5.7 -2.4 -1511.72815 3 15 iter: 47 16:43:53 -5.4 -2.6 -1511.84586 3 16 iter: 48 16:45:08 -5.8 -2.5 -1511.70482 2 16 iter: 49 16:46:24 -5.7 -2.6 -1511.73276 3 13 iter: 50 16:47:41 -5.9 -2.6 -1511.70436 3 14 iter: 51 16:48:57 -5.9 -2.6 -1511.66536 3 14 iter: 52 16:50:13 -5.8 -2.7 -1511.75789 4 17 iter: 53 16:51:29 -5.7 -2.6 -1511.72984 3 15 iter: 54 16:52:44 -5.7 -2.6 -1511.64189 3 14 iter: 55 16:54:00 -6.0 -2.7 -1511.66413 3 15 iter: 56 16:55:16 -6.2 -2.7 -1511.63804 3 14 iter: 57 16:56:32 -6.0 -2.8 -1511.65129 3 12 iter: 58 16:57:48 -6.2 -2.7 -1511.64805 3 13 iter: 59 16:59:04 -6.3 -2.8 -1511.60607 2 13 iter: 60 17:00:19 -6.3 -2.8 -1511.62302 3 15 iter: 61 17:01:35 -6.0 -2.8 -1511.61764 3 13 iter: 62 17:02:50 -6.1 -2.8 -1511.62020 3 12 iter: 63 17:04:06 -6.1 -2.8 -1511.62520 3 13 iter: 64 17:05:21 -6.5 -2.8 -1511.60187 2 13 iter: 65 17:06:37 -6.3 -2.9 -1511.59075 3 11 iter: 66 17:07:53 -6.3 -2.9 -1511.61701 3 13 iter: 67 17:09:09 -6.6 -2.8 -1511.58389 3 13 iter: 68 17:10:24 -6.3 -3.0 -1511.60091 3 12 iter: 69 17:11:40 -6.5 -2.9 -1511.57765 3 11 iter: 70 17:12:54 -6.4 -3.0 -1511.58228 3 10 iter: 71 17:14:09 -6.5 -2.9 -1511.58307 3 12 iter: 72 17:15:25 -6.7 -2.9 -1511.57902 2 12 iter: 73 17:16:40 -6.4 -3.0 -1511.58105 3 9 iter: 74 17:17:55 -6.5 -3.0 -1511.59742 3 11 iter: 75 17:19:10 -6.7 -2.9 -1511.57166 2 12 iter: 76 17:20:26 -6.7 -3.0 -1511.57075 3 12 iter: 77 17:21:41 -6.8 -3.0 -1511.56341 3 11 iter: 78 17:22:57 -6.8 -3.2 -1511.57614 3 9 iter: 79 17:24:14 -6.8 -3.1 -1511.57517 3 10 iter: 80 17:25:29 -7.0 -3.1 -1511.56790 3 11 iter: 81 17:26:45 -7.0 -3.1 -1511.55412 3 8 iter: 82 17:28:00 -6.9 -3.2 -1511.56323 3 10 iter: 83 17:29:17 -6.8 -3.1 -1511.56364 3 11 iter: 84 17:30:32 -6.5 -3.2 -1511.57673 3 10 iter: 85 17:31:48 -7.1 -3.1 -1511.55758 2 10 iter: 86 17:33:03 -7.0 -3.2 -1511.55848 3 8 iter: 87 17:34:19 -7.1 -3.2 -1511.55605 3 10 iter: 88 17:35:34 -7.0 -3.2 -1511.55704 3 10 iter: 89 17:36:49 -7.1 -3.2 -1511.56259 3 7 iter: 90 17:38:05 -7.2 -3.3 -1511.56313 3 8 iter: 91 17:39:23 -7.1 -3.2 -1511.56117 3 10 iter: 92 17:40:39 -7.0 -3.2 -1511.55721 3 9 iter: 93 17:41:55 -7.2 -3.1 -1511.55198 3 9 iter: 94 17:43:11 -7.2 -3.4 -1511.55840 3 7 iter: 95 17:44:25 -7.4 -3.3 -1511.55906 3 8 iter: 96 17:45:41 -7.0 -3.3 -1511.55967 3 8 iter: 97 17:46:56 -7.2 -3.3 -1511.54767 3 7 iter: 98 17:48:11 -7.4 -3.3 -1511.54871 3 8 iter: 99 17:49:26 -7.1 -3.3 -1511.55473 3 9 iter: 100 17:50:42 -6.6 -3.2 -1511.56175 3 9 iter: 101 17:51:58 -6.9 -3.2 -1511.55624 2 9 iter: 102 17:53:13 -7.2 -3.3 -1511.55634 3 7 iter: 103 17:54:28 -7.2 -3.3 -1511.55114 3 9 iter: 104 17:55:44 -6.8 -3.3 -1511.54918 2 8 iter: 105 17:56:59 -7.2 -3.4 -1511.55756 3 7 iter: 106 17:58:14 -7.5 -3.3 -1511.55618 3 8 iter: 107 17:59:29 -6.9 -3.4 -1511.55998 3 9 iter: 108 18:00:44 -7.3 -3.3 -1511.54755 3 8 iter: 109 18:02:00 -7.0 -3.4 -1511.54922 3 9 iter: 110 18:03:16 -7.2 -3.3 -1511.54937 2 7 iter: 111 18:04:31 -7.1 -3.4 -1511.56209 3 9 iter: 112 18:05:46 -7.1 -3.2 -1511.55155 3 8 iter: 113 18:07:01 -7.2 -3.5 -1511.54953 3 7 iter: 114 18:08:16 -7.2 -3.4 -1511.54820 3 9 iter: 115 18:09:31 -6.7 -3.4 -1511.55321 3 7 iter: 116 18:10:46 -7.3 -3.5 -1511.55168 2 6 iter: 117 18:12:02 -7.5 -3.6 -1511.55297 2 7 iter: 118 18:13:17 -7.6 -3.4 -1511.55148 2 6 iter: 119 18:14:32 -6.6 -3.6 -1511.55179 3 5 iter: 120 18:15:47 -7.3 -3.8 -1511.55331 2 7 iter: 121 18:17:03 -7.4 -3.5 -1511.54933 3 6 iter: 122 18:18:17 -7.9 -3.9 -1511.54311 3 4 iter: 123 18:19:32 -8.0 -3.8 -1511.54688 2 3 iter: 124 18:20:48 -8.1 -3.9 -1511.55119 2 3 iter: 125 18:22:03 -8.9 -4.0 -1511.54778 2 2 iter: 126 18:23:18 -9.5 -4.0 -1511.54143 2 1 ------------------------------------ Converged After 126 Iterations. 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0.00000 1835 -1.27057 0.00000 1836 -1.27055 0.00000 1837 -1.27053 0.00000 1838 -1.23417 0.00000 1839 -1.23416 0.00000 1840 -1.23415 0.00000 1841 -1.18179 0.00000 1842 -1.18179 0.00000 1843 -1.18176 0.00000 1844 -1.16273 0.00000 1845 -1.13121 0.00000 1846 -1.13120 0.00000 1847 -1.13118 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [ 0.00040746 -0.00047082 0.00151649] Memory usage: 155.16 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 98.126 29.567 0.3% | Hamiltonian: 12.878 0.001 0.0% | Atomic: 0.000 0.000 0.0% | Communicate energies: 4.442 4.442 0.0% | Hartree integrate/restrict: 0.009 0.009 0.0% | Initialize Hamiltonian: 0.032 0.032 0.0% | Poisson: 7.608 7.608 0.1% | XC 3D grid: 0.784 0.784 0.0% | vbar: 0.002 0.002 0.0% | LCAO initialization: 55.681 1.129 0.0% | LCAO eigensolver: 12.249 0.008 0.0% | Atomic Hamiltonian: 0.000 0.000 0.0% | Blacs Orbital Layouts: 9.363 0.000 0.0% | General diagonalize: 9.254 9.254 0.1% | Redistribute coefs: 0.090 0.090 0.0% | Send coefs to domains: 0.019 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | Distribute overlap matrix: 2.871 1.199 0.0% | Distribute overlap matrix: 1.672 1.672 0.0% | Potential matrix: 0.007 0.007 0.0% | LCAO to grid: 0.013 0.013 0.0% | Set positions (LCAO WFS): 42.290 3.632 0.0% | Basic WFS set positions: 11.391 11.391 0.1% | Basis functions set positions: 0.055 0.055 0.0% | Distribute overlap matrix: 1.216 1.216 0.0% | TCI: Calculate S, T, P: 25.996 25.996 0.3% | SCF-cycle: 9588.700 189.353 2.0% || Density: 13.827 0.030 0.0% | Atomic density matrices: 0.011 0.011 0.0% | Mix: 3.356 3.356 0.0% | Multipole moments: 2.482 2.482 0.0% | Pseudo density: 7.948 7.933 0.1% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 829.258 0.066 0.0% | Atomic: 0.019 0.019 0.0% | Communicate energies: 549.969 549.969 5.7% |-| Hartree integrate/restrict: 1.156 1.156 0.0% | Poisson: 181.952 181.952 1.9% || XC 3D grid: 95.862 95.862 1.0% | vbar: 0.235 0.235 0.0% | Orthonormalize: 2450.336 0.053 0.0% | Blacs Band Layouts: 27.890 0.012 0.0% | Inverse Cholesky: 27.879 27.879 0.3% | calc_matrix: 1422.180 1422.180 14.7% |-----| rotate_psi: 1000.212 1000.212 10.3% |---| RMM-DIIS: 3796.238 2056.916 21.2% |-------| precondition: 1739.322 1739.322 18.0% |------| Subspace diag: 2309.688 0.058 0.0% | Blacs Band Layouts: 417.011 0.024 0.0% | Diagonalize: 416.943 416.943 4.3% |-| Distribute results: 0.044 0.044 0.0% | calc_matrix: 896.138 896.138 9.2% |---| rotate_psi: 996.480 996.480 10.3% |---| Other: 1.266 1.266 0.0% | ============================================================ Total: 9688.091 100.0% ============================================================ date: Tue Mar 15 18:23:19 2011