___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7803 |___|_| User: ???@ion-R07-1 Date: Tue Mar 8 16:03:29 2011 Arch: BGP Pid: 100 Dir: /intrepid-fs0/users/askhl/persistent/gpaw/gpaw ase: /intrepid-fs0/users/askhl/persistent/ase/ase version: 3.5.0 numpy: /soft/apps/python/python-2.6-cnk-gcc/numpy-1.3.0/lib/python2.6/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Calculator 159.60 MiB Initial overhead 98.35 MiB Density 9.81 MiB Arrays 1.37 MiB Localized functions 5.69 MiB Mixer 0.69 MiB Interpolator 2.05 MiB Hamiltonian 6.39 MiB Arrays 0.90 MiB Restrictor 1.19 MiB XC 0.00 MiB Poisson 3.88 MiB vbar 0.42 MiB Wavefunctions 45.06 MiB Arrays psit_nG 11.45 MiB Eigensolver 0.26 MiB Projectors 0.95 MiB Overlap op 32.27 MiB Kinetic operator 0.13 MiB Positions: 0 Pt 6.0000 7.9995 11.9985 1 Pt 7.9995 6.0000 11.9985 2 Pt 7.9995 7.9995 9.9990 3 Pt 6.0000 6.0000 13.9980 4 Pt 6.0000 7.9995 15.9975 5 Pt 7.9995 6.0000 15.9975 6 Pt 7.9995 7.9995 13.9980 7 Pt 7.9995 7.9995 17.9970 8 Pt 6.0000 11.9985 7.9995 9 Pt 7.9995 9.9990 7.9995 10 Pt 7.9995 11.9985 6.0000 11 Pt 6.0000 9.9990 9.9990 12 Pt 6.0000 11.9985 11.9985 13 Pt 7.9995 9.9990 11.9985 14 Pt 7.9995 11.9985 9.9990 15 Pt 6.0000 9.9990 13.9980 16 Pt 6.0000 11.9985 15.9975 17 Pt 7.9995 9.9990 15.9975 18 Pt 7.9995 11.9985 13.9980 19 Pt 6.0000 9.9990 17.9970 20 Pt 6.0000 11.9985 19.9965 21 Pt 7.9995 9.9990 19.9965 22 Pt 7.9995 11.9985 17.9970 23 Pt 7.9995 11.9985 21.9960 24 Pt 6.0000 13.9980 6.0000 25 Pt 6.0000 15.9975 7.9995 26 Pt 7.9995 13.9980 7.9995 27 Pt 7.9995 15.9975 6.0000 28 Pt 6.0000 13.9980 9.9990 29 Pt 6.0000 15.9975 11.9985 30 Pt 7.9995 13.9980 11.9985 31 Pt 7.9995 15.9975 9.9990 32 Pt 6.0000 13.9980 13.9980 33 Pt 6.0000 15.9975 15.9975 34 Pt 7.9995 13.9980 15.9975 35 Pt 7.9995 15.9975 13.9980 36 Pt 6.0000 13.9980 17.9970 37 Pt 6.0000 15.9975 19.9965 38 Pt 7.9995 13.9980 19.9965 39 Pt 7.9995 15.9975 17.9970 40 Pt 6.0000 13.9980 21.9960 41 Pt 7.9995 15.9975 21.9960 42 Pt 7.9995 17.9970 7.9995 43 Pt 6.0000 17.9970 9.9990 44 Pt 6.0000 19.9965 11.9985 45 Pt 7.9995 17.9970 11.9985 46 Pt 7.9995 19.9965 9.9990 47 Pt 6.0000 17.9970 13.9980 48 Pt 6.0000 19.9965 15.9975 49 Pt 7.9995 17.9970 15.9975 50 Pt 7.9995 19.9965 13.9980 51 Pt 6.0000 17.9970 17.9970 52 Pt 7.9995 17.9970 19.9965 53 Pt 7.9995 19.9965 17.9970 54 Pt 7.9995 21.9960 11.9985 55 Pt 6.0000 21.9960 13.9980 56 Pt 7.9995 21.9960 15.9975 57 Pt 9.9990 7.9995 7.9995 58 Pt 11.9985 6.0000 7.9995 59 Pt 11.9985 7.9995 6.0000 60 Pt 9.9990 6.0000 9.9990 61 Pt 9.9990 7.9995 11.9985 62 Pt 11.9985 6.0000 11.9985 63 Pt 11.9985 7.9995 9.9990 64 Pt 9.9990 6.0000 13.9980 65 Pt 9.9990 7.9995 15.9975 66 Pt 11.9985 6.0000 15.9975 67 Pt 11.9985 7.9995 13.9980 68 Pt 9.9990 6.0000 17.9970 69 Pt 9.9990 7.9995 19.9965 70 Pt 11.9985 6.0000 19.9965 71 Pt 11.9985 7.9995 17.9970 72 Pt 11.9985 7.9995 21.9960 73 Pt 9.9990 9.9990 6.0000 74 Pt 9.9990 11.9985 7.9995 75 Pt 11.9985 9.9990 7.9995 76 Pt 11.9985 11.9985 6.0000 77 Pt 9.9990 9.9990 9.9990 78 Pt 9.9990 11.9985 11.9985 79 Pt 11.9985 9.9990 11.9985 80 Pt 11.9985 11.9985 9.9990 81 Pt 9.9990 9.9990 13.9980 82 Pt 9.9990 11.9985 15.9975 83 Pt 11.9985 9.9990 15.9975 84 Pt 11.9985 11.9985 13.9980 85 Pt 9.9990 9.9990 17.9970 86 Pt 9.9990 11.9985 19.9965 87 Pt 11.9985 9.9990 19.9965 88 Pt 11.9985 11.9985 17.9970 89 Pt 9.9990 9.9990 21.9960 90 Pt 11.9985 11.9985 21.9960 91 Pt 9.9990 13.9980 6.0000 92 Pt 9.9990 15.9975 7.9995 93 Pt 11.9985 13.9980 7.9995 94 Pt 11.9985 15.9975 6.0000 95 Pt 9.9990 13.9980 9.9990 96 Pt 9.9990 15.9975 11.9985 97 Pt 11.9985 13.9980 11.9985 98 Pt 11.9985 15.9975 9.9990 99 Pt 9.9990 13.9980 13.9980 100 Pt 9.9990 15.9975 15.9975 101 Pt 11.9985 13.9980 15.9975 102 Pt 11.9985 15.9975 13.9980 103 Pt 9.9990 13.9980 17.9970 104 Pt 9.9990 15.9975 19.9965 105 Pt 11.9985 13.9980 19.9965 106 Pt 11.9985 15.9975 17.9970 107 Pt 9.9990 13.9980 21.9960 108 Pt 11.9985 15.9975 21.9960 109 Pt 9.9990 17.9970 6.0000 110 Pt 9.9990 19.9965 7.9995 111 Pt 11.9985 17.9970 7.9995 112 Pt 11.9985 19.9965 6.0000 113 Pt 9.9990 17.9970 9.9990 114 Pt 9.9990 19.9965 11.9985 115 Pt 11.9985 17.9970 11.9985 116 Pt 11.9985 19.9965 9.9990 117 Pt 9.9990 17.9970 13.9980 118 Pt 9.9990 19.9965 15.9975 119 Pt 11.9985 17.9970 15.9975 120 Pt 11.9985 19.9965 13.9980 121 Pt 9.9990 17.9970 17.9970 122 Pt 9.9990 19.9965 19.9965 123 Pt 11.9985 17.9970 19.9965 124 Pt 11.9985 19.9965 17.9970 125 Pt 9.9990 17.9970 21.9960 126 Pt 11.9985 19.9965 21.9960 127 Pt 11.9985 21.9960 7.9995 128 Pt 9.9990 21.9960 9.9990 129 Pt 11.9985 21.9960 11.9985 130 Pt 9.9990 21.9960 13.9980 131 Pt 11.9985 21.9960 15.9975 132 Pt 9.9990 21.9960 17.9970 133 Pt 11.9985 21.9960 19.9965 134 Pt 13.9980 6.0000 6.0000 135 Pt 13.9980 7.9995 7.9995 136 Pt 15.9975 6.0000 7.9995 137 Pt 15.9975 7.9995 6.0000 138 Pt 13.9980 6.0000 9.9990 139 Pt 13.9980 7.9995 11.9985 140 Pt 15.9975 6.0000 11.9985 141 Pt 15.9975 7.9995 9.9990 142 Pt 13.9980 6.0000 13.9980 143 Pt 13.9980 7.9995 15.9975 144 Pt 15.9975 6.0000 15.9975 145 Pt 15.9975 7.9995 13.9980 146 Pt 13.9980 6.0000 17.9970 147 Pt 13.9980 7.9995 19.9965 148 Pt 15.9975 6.0000 19.9965 149 Pt 15.9975 7.9995 17.9970 150 Pt 13.9980 6.0000 21.9960 151 Pt 15.9975 7.9995 21.9960 152 Pt 13.9980 9.9990 6.0000 153 Pt 13.9980 11.9985 7.9995 154 Pt 15.9975 9.9990 7.9995 155 Pt 15.9975 11.9985 6.0000 156 Pt 13.9980 9.9990 9.9990 157 Pt 13.9980 11.9985 11.9985 158 Pt 15.9975 9.9990 11.9985 159 Pt 15.9975 11.9985 9.9990 160 Pt 13.9980 9.9990 13.9980 161 Pt 13.9980 11.9985 15.9975 162 Pt 15.9975 9.9990 15.9975 163 Pt 15.9975 11.9985 13.9980 164 Pt 13.9980 9.9990 17.9970 165 Pt 13.9980 11.9985 19.9965 166 Pt 15.9975 9.9990 19.9965 167 Pt 15.9975 11.9985 17.9970 168 Pt 13.9980 9.9990 21.9960 169 Pt 15.9975 11.9985 21.9960 170 Pt 13.9980 13.9980 6.0000 171 Pt 13.9980 15.9975 7.9995 172 Pt 15.9975 13.9980 7.9995 173 Pt 15.9975 15.9975 6.0000 174 Pt 13.9980 13.9980 9.9990 175 Pt 13.9980 15.9975 11.9985 176 Pt 15.9975 13.9980 11.9985 177 Pt 15.9975 15.9975 9.9990 178 Pt 13.9980 13.9980 13.9980 179 Pt 13.9980 15.9975 15.9975 180 Pt 15.9975 13.9980 15.9975 181 Pt 15.9975 15.9975 13.9980 182 Pt 13.9980 13.9980 17.9970 183 Pt 13.9980 15.9975 19.9965 184 Pt 15.9975 13.9980 19.9965 185 Pt 15.9975 15.9975 17.9970 186 Pt 13.9980 13.9980 21.9960 187 Pt 15.9975 15.9975 21.9960 188 Pt 13.9980 17.9970 6.0000 189 Pt 13.9980 19.9965 7.9995 190 Pt 15.9975 17.9970 7.9995 191 Pt 15.9975 19.9965 6.0000 192 Pt 13.9980 17.9970 9.9990 193 Pt 13.9980 19.9965 11.9985 194 Pt 15.9975 17.9970 11.9985 195 Pt 15.9975 19.9965 9.9990 196 Pt 13.9980 17.9970 13.9980 197 Pt 13.9980 19.9965 15.9975 198 Pt 15.9975 17.9970 15.9975 199 Pt 15.9975 19.9965 13.9980 200 Pt 13.9980 17.9970 17.9970 201 Pt 13.9980 19.9965 19.9965 202 Pt 15.9975 17.9970 19.9965 203 Pt 15.9975 19.9965 17.9970 204 Pt 13.9980 17.9970 21.9960 205 Pt 15.9975 19.9965 21.9960 206 Pt 13.9980 21.9960 6.0000 207 Pt 15.9975 21.9960 7.9995 208 Pt 13.9980 21.9960 9.9990 209 Pt 15.9975 21.9960 11.9985 210 Pt 13.9980 21.9960 13.9980 211 Pt 15.9975 21.9960 15.9975 212 Pt 13.9980 21.9960 17.9970 213 Pt 15.9975 21.9960 19.9965 214 Pt 13.9980 21.9960 21.9960 215 Pt 17.9970 7.9995 7.9995 216 Pt 17.9970 6.0000 9.9990 217 Pt 17.9970 7.9995 11.9985 218 Pt 19.9965 6.0000 11.9985 219 Pt 19.9965 7.9995 9.9990 220 Pt 17.9970 6.0000 13.9980 221 Pt 17.9970 7.9995 15.9975 222 Pt 19.9965 6.0000 15.9975 223 Pt 19.9965 7.9995 13.9980 224 Pt 17.9970 6.0000 17.9970 225 Pt 17.9970 7.9995 19.9965 226 Pt 19.9965 7.9995 17.9970 227 Pt 17.9970 9.9990 6.0000 228 Pt 17.9970 11.9985 7.9995 229 Pt 19.9965 9.9990 7.9995 230 Pt 19.9965 11.9985 6.0000 231 Pt 17.9970 9.9990 9.9990 232 Pt 17.9970 11.9985 11.9985 233 Pt 19.9965 9.9990 11.9985 234 Pt 19.9965 11.9985 9.9990 235 Pt 17.9970 9.9990 13.9980 236 Pt 17.9970 11.9985 15.9975 237 Pt 19.9965 9.9990 15.9975 238 Pt 19.9965 11.9985 13.9980 239 Pt 17.9970 9.9990 17.9970 240 Pt 17.9970 11.9985 19.9965 241 Pt 19.9965 9.9990 19.9965 242 Pt 19.9965 11.9985 17.9970 243 Pt 17.9970 9.9990 21.9960 244 Pt 19.9965 11.9985 21.9960 245 Pt 17.9970 13.9980 6.0000 246 Pt 17.9970 15.9975 7.9995 247 Pt 19.9965 13.9980 7.9995 248 Pt 19.9965 15.9975 6.0000 249 Pt 17.9970 13.9980 9.9990 250 Pt 17.9970 15.9975 11.9985 251 Pt 19.9965 13.9980 11.9985 252 Pt 19.9965 15.9975 9.9990 253 Pt 17.9970 13.9980 13.9980 254 Pt 17.9970 15.9975 15.9975 255 Pt 19.9965 13.9980 15.9975 256 Pt 19.9965 15.9975 13.9980 257 Pt 17.9970 13.9980 17.9970 258 Pt 17.9970 15.9975 19.9965 259 Pt 19.9965 13.9980 19.9965 260 Pt 19.9965 15.9975 17.9970 261 Pt 17.9970 13.9980 21.9960 262 Pt 19.9965 15.9975 21.9960 263 Pt 17.9970 17.9970 6.0000 264 Pt 17.9970 19.9965 7.9995 265 Pt 19.9965 17.9970 7.9995 266 Pt 17.9970 17.9970 9.9990 267 Pt 17.9970 19.9965 11.9985 268 Pt 19.9965 17.9970 11.9985 269 Pt 19.9965 19.9965 9.9990 270 Pt 17.9970 17.9970 13.9980 271 Pt 17.9970 19.9965 15.9975 272 Pt 19.9965 17.9970 15.9975 273 Pt 19.9965 19.9965 13.9980 274 Pt 17.9970 17.9970 17.9970 275 Pt 17.9970 19.9965 19.9965 276 Pt 19.9965 17.9970 19.9965 277 Pt 19.9965 19.9965 17.9970 278 Pt 17.9970 17.9970 21.9960 279 Pt 17.9970 21.9960 9.9990 280 Pt 19.9965 21.9960 11.9985 281 Pt 17.9970 21.9960 13.9980 282 Pt 19.9965 21.9960 15.9975 283 Pt 17.9970 21.9960 17.9970 284 Pt 21.9960 7.9995 11.9985 285 Pt 21.9960 6.0000 13.9980 286 Pt 21.9960 7.9995 15.9975 287 Pt 21.9960 11.9985 7.9995 288 Pt 21.9960 9.9990 9.9990 289 Pt 21.9960 11.9985 11.9985 290 Pt 21.9960 9.9990 13.9980 291 Pt 21.9960 11.9985 15.9975 292 Pt 21.9960 9.9990 17.9970 293 Pt 21.9960 11.9985 19.9965 294 Pt 21.9960 13.9980 6.0000 295 Pt 21.9960 15.9975 7.9995 296 Pt 21.9960 13.9980 9.9990 297 Pt 21.9960 15.9975 11.9985 298 Pt 21.9960 13.9980 13.9980 299 Pt 21.9960 15.9975 15.9975 300 Pt 21.9960 13.9980 17.9970 301 Pt 21.9960 15.9975 19.9965 302 Pt 21.9960 13.9980 21.9960 303 Pt 21.9960 17.9970 9.9990 304 Pt 21.9960 19.9965 11.9985 305 Pt 21.9960 17.9970 13.9980 306 Pt 21.9960 19.9965 15.9975 307 Pt 21.9960 17.9970 17.9970 308 Pt 21.9960 21.9960 13.9980 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | 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 PtPt PtPt PtPt PtPtPt PtPt PtPt 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 27.996000 0.000000 0.000000 156 0.1795 2. axis: no 0.000000 27.996000 0.000000 156 0.1795 3. axis: no 0.000000 0.000000 27.996000 156 0.1795 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: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -154620481.784382 Gamma Point Calculation Total number of cores used: 4096 Domain Decomposition: 8 x 16 x 4 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: 0.03 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: 1e-09 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 16:07:35 -0.8 -1451.73038 3 254 iter: 2 16:08:35 -1.8 -1610.83972 6 iter: 3 16:09:35 -2.2 -1632.84840 3 iter: 4 16:11:08 -2.7 -1.2 -1637.70825 62 163 iter: 5 16:12:38 -3.4 -1.2 -1602.92456 24 147 iter: 6 16:14:04 -2.6 -1.2 -1587.18195 8 116 iter: 7 16:15:31 -2.1 -1.3 -1528.58670 53 130 iter: 8 16:16:58 -1.8 -1.5 -1504.09296 35 117 iter: 9 16:18:22 -2.6 -1.9 -1518.38447 5 104 iter: 10 16:19:45 -3.4 -1.9 -1518.57494 18 97 iter: 11 16:21:06 -4.2 -2.0 -1518.52725 7 82 iter: 12 16:22:34 -3.7 -2.0 -1518.58406 24 133 iter: 13 16:23:54 -3.5 -2.1 -1517.10638 11 70 iter: 14 16:25:11 -4.1 -2.2 -1517.26287 5 54 iter: 15 16:26:28 -4.6 -2.2 -1516.97060 4 55 iter: 16 16:27:50 -4.8 -2.3 -1516.81551 7 82 iter: 17 16:29:12 -4.2 -2.4 -1516.62104 6 91 iter: 18 16:30:29 -4.7 -2.5 -1516.72519 3 51 iter: 19 16:31:47 -4.8 -2.5 -1517.29451 3 60 iter: 20 16:33:07 -5.0 -2.3 -1516.58036 6 74 iter: 21 16:34:28 -4.8 -2.7 -1516.42724 8 82 iter: 22 16:35:44 -5.5 -2.9 -1516.66745 3 48 iter: 23 16:37:00 -5.7 -2.5 -1516.47631 3 47 iter: 24 16:38:14 -5.9 -2.9 -1516.45055 3 28 iter: 25 16:39:26 -5.8 -2.9 -1516.45760 3 15 iter: 26 16:40:39 -6.3 -2.9 -1516.46519 3 21 iter: 27 16:41:49 -6.7 -2.9 -1516.46235 2 4 iter: 28 16:43:04 -6.3 -2.9 -1516.61395 3 42 iter: 29 16:44:20 -5.9 -2.6 -1516.92196 3 43 iter: 30 16:45:34 -6.5 -2.4 -1516.89513 2 32 iter: 31 16:46:49 -6.5 -2.4 -1516.93511 3 35 iter: 32 16:48:01 -7.0 -2.4 -1516.95848 3 16 iter: 33 16:49:17 -5.6 -2.4 -1516.63638 4 44 iter: 34 16:50:33 -6.1 -2.6 -1516.44167 3 46 iter: 35 16:51:45 -6.5 -2.9 -1516.45841 3 13 iter: 36 16:52:57 -6.9 -2.9 -1516.45967 3 12 iter: 37 16:54:12 -5.9 -2.9 -1516.47044 3 37 iter: 38 16:55:25 -6.7 -2.9 -1516.45660 2 24 iter: 39 16:56:39 -6.0 -3.0 -1516.49388 3 34 iter: 40 16:57:54 -6.6 -2.8 -1516.46952 3 38 iter: 41 16:59:08 -6.2 -2.8 -1516.47367 3 32 iter: 42 17:00:24 -6.4 -2.9 -1516.47856 3 39 iter: 43 17:01:37 -6.9 -3.0 -1516.47230 2 26 iter: 44 17:02:50 -7.2 -2.9 -1516.46206 2 24 iter: 45 17:04:05 -6.1 -3.0 -1516.50137 3 39 iter: 46 17:05:21 -6.3 -2.8 -1516.48226 3 42 iter: 47 17:06:34 -6.4 -2.9 -1516.46702 3 27 iter: 48 17:07:49 -7.0 -3.0 -1516.46669 3 32 iter: 49 17:09:02 -6.1 -3.0 -1516.46087 3 25 iter: 50 17:10:14 -6.8 -3.1 -1516.45895 3 19 iter: 51 17:11:28 -7.0 -3.1 -1516.46157 3 26 iter: 52 17:12:41 -6.4 -3.1 -1516.44965 3 26 iter: 53 17:13:54 -6.3 -3.1 -1516.45775 3 25 iter: 54 17:15:07 -7.1 -3.1 -1516.45844 3 19 iter: 55 17:16:18 -6.9 -3.2 -1516.46206 2 15 iter: 56 17:17:30 -7.2 -3.2 -1516.45435 2 16 iter: 57 17:18:43 -7.0 -3.2 -1516.45755 3 22 iter: 58 17:19:56 -6.6 -3.1 -1516.46485 2 20 iter: 59 17:21:09 -7.1 -3.2 -1516.46551 2 27 iter: 60 17:22:22 -7.1 -3.1 -1516.45566 3 23 iter: 61 17:23:36 -7.0 -3.2 -1516.46837 3 28 iter: 62 17:24:49 -6.9 -3.1 -1516.45699 3 22 iter: 63 17:26:02 -7.3 -3.3 -1516.44930 2 20 iter: 64 17:27:13 -7.1 -3.3 -1516.46734 3 15 iter: 65 17:28:25 -7.3 -3.3 -1516.45995 3 15 iter: 66 17:29:37 -6.8 -3.3 -1516.45633 3 18 iter: 67 17:30:52 -6.0 -3.4 -1516.47652 3 32 iter: 68 17:32:06 -6.6 -3.0 -1516.45487 3 29 iter: 69 17:33:18 -7.5 -3.4 -1516.45918 3 23 iter: 70 17:34:32 -7.0 -3.4 -1516.45148 3 26 iter: 71 17:35:44 -6.5 -3.3 -1516.44339 3 15 iter: 72 17:36:55 -7.3 -3.6 -1516.44593 2 12 iter: 73 17:38:06 -7.8 -3.7 -1516.44583 2 11 iter: 74 17:39:18 -8.1 -3.8 -1516.44405 3 12 iter: 75 17:40:30 -7.9 -3.8 -1516.44906 2 17 iter: 76 17:41:41 -8.5 -3.6 -1516.44757 2 9 iter: 77 17:42:54 -7.5 -3.8 -1516.45101 3 21 iter: 78 17:44:05 -7.9 -3.5 -1516.44728 2 10 iter: 79 17:45:15 -8.4 -3.4 -1516.44600 2 4 iter: 80 17:46:28 -7.8 -3.4 -1516.44528 2 20 iter: 81 17:47:39 -8.3 -4.0 -1516.44639 2 9 iter: 82 17:48:49 -8.4 -3.9 -1516.44776 2 4 iter: 83 17:50:00 -8.2 -4.0 -1516.45001 2 8 iter: 84 17:51:10 -9.0 -4.1 -1516.45128 2 3 ------------------------------------ Converged After 84 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -154620481.78438) ------------------------- Kinetic: -4324.94024 Potential: +3252.40077 External: +0.00000 XC: -524.44093 Entropy (-ST): -0.30740 Local: +80.68282 ------------------------- Free Energy: -1516.60498 Zero Kelvin: -1516.45128 Fermi Level: -5.28115 Band Eigenvalues Occupancy 0 -14.31889 2.00000 1 -13.85452 2.00000 2 -13.85447 2.00000 3 -13.85439 2.00000 4 -13.37807 2.00000 5 -13.37799 2.00000 6 -13.37795 2.00000 7 -13.20322 2.00000 8 -13.20314 2.00000 9 -13.11186 2.00000 10 -12.85721 2.00000 11 -12.78494 2.00000 12 -12.78490 2.00000 13 -12.78489 2.00000 14 -12.67771 2.00000 15 -12.67770 2.00000 16 -12.67765 2.00000 17 -12.36760 2.00000 18 -12.36759 2.00000 19 -12.36749 2.00000 20 -12.28717 2.00000 21 -12.28714 2.00000 22 -12.28711 2.00000 23 -12.19160 2.00000 24 -12.19155 2.00000 25 -12.11482 2.00000 26 -12.01964 2.00000 27 -12.01954 2.00000 28 -12.01952 2.00000 29 -11.96633 2.00000 30 -11.96625 2.00000 31 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0.00000 1835 -1.27167 0.00000 1836 -1.27165 0.00000 1837 -1.27163 0.00000 1838 -1.23541 0.00000 1839 -1.23537 0.00000 1840 -1.23535 0.00000 1841 -1.18292 0.00000 1842 -1.18288 0.00000 1843 -1.18279 0.00000 1844 -1.16375 0.00000 1845 -1.13211 0.00000 1846 -1.13210 0.00000 1847 -1.13209 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.00197317 0.0026365 0.00205206] Memory usage: 168.98 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 159.247 57.607 0.9% | Hamiltonian: 42.483 0.001 0.0% | Atomic: 0.000 0.000 0.0% | Communicate energies: 8.776 8.776 0.1% | Hartree integrate/restrict: 0.010 0.010 0.0% | Initialize Hamiltonian: 0.024 0.024 0.0% | Poisson: 32.902 32.902 0.5% | XC 3D grid: 0.769 0.769 0.0% | vbar: 0.002 0.002 0.0% | LCAO initialization: 59.156 1.131 0.0% | LCAO eigensolver: 11.619 0.008 0.0% | Atomic Hamiltonian: 0.000 0.000 0.0% | Blacs Orbital Layouts: 9.272 0.001 0.0% | General diagonalize: 9.169 9.169 0.1% | Redistribute coefs: 0.083 0.083 0.0% | Send coefs to domains: 0.019 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | Distribute overlap matrix: 2.332 1.043 0.0% | Distribute overlap matrix: 1.289 1.289 0.0% | Potential matrix: 0.007 0.007 0.0% | LCAO to grid: 0.012 0.012 0.0% | Set positions (LCAO WFS): 46.394 6.415 0.1% | Basic WFS set positions: 11.363 11.363 0.2% | Basis functions set positions: 0.055 0.055 0.0% | Distribute overlap matrix: 2.351 2.351 0.0% | TCI: Calculate S, T, P: 26.210 26.210 0.4% | SCF-cycle: 6302.626 101.334 1.6% || Density: 9.643 0.019 0.0% | Atomic density matrices: 0.008 0.008 0.0% | Mix: 2.311 2.311 0.0% | Multipole moments: 2.268 2.268 0.0% | Pseudo density: 5.037 5.027 0.1% | Symmetrize density: 0.010 0.010 0.0% | Hamiltonian: 1219.079 0.043 0.0% | Atomic: 0.013 0.013 0.0% | Communicate energies: 714.026 714.026 11.0% |---| Hartree integrate/restrict: 1.102 1.102 0.0% | Poisson: 442.091 442.091 6.8% |--| XC 3D grid: 61.659 61.659 1.0% | vbar: 0.144 0.144 0.0% | Orthonormalize: 1222.921 0.035 0.0% | Blacs Band Layouts: 18.597 0.008 0.0% | Inverse Cholesky: 18.589 18.589 0.3% | calc_matrix: 752.406 752.406 11.6% |----| rotate_psi: 451.882 451.882 7.0% |--| RMM-DIIS: 2620.491 1288.321 19.9% |-------| precondition: 1332.170 1332.170 20.6% |-------| Subspace diag: 1129.158 0.038 0.0% | Blacs Band Layouts: 279.395 0.016 0.0% | Diagonalize: 279.350 279.350 4.3% |-| Distribute results: 0.029 0.029 0.0% | calc_matrix: 403.060 403.060 6.2% |-| rotate_psi: 446.665 446.665 6.9% |--| Other: 0.304 0.304 0.0% | ============================================================ Total: 6462.176 100.0% ============================================================ date: Tue Mar 8 17:51:11 2011