___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7894M |___|_| User: askhl@b074.dcsc.fysik.dtu.dk Date: Tue May 3 01:20:32 2011 Arch: x86_64 Pid: 28850 Dir: /home/camp/askhl/gpaw/gpaw ase: /home/camp/askhl/ase/ase version: 3.5.1 numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Process memory now: 29.45 MiB Calculator 813.85 MiB Density 314.82 MiB Arrays 42.25 MiB Localized functions 220.98 MiB Mixer 16.11 MiB Interpolator 35.48 MiB Hamiltonian 172.63 MiB Arrays 27.63 MiB Restrictor 23.46 MiB XC 0.00 MiB Poisson 105.08 MiB vbar 16.46 MiB Wavefunctions 326.40 MiB C [qnM] 138.10 MiB S, T [2 x qmm] 90.25 MiB P [aqMi] 3.37 MiB TCI 0.00 MiB BasisFunctions 94.68 MiB Eigensolver 0.00 MiB Positions: 0 Au 11.4531 14.1203 5.0000 1 Au 14.4357 14.1203 5.0000 2 Au 17.4182 14.1203 5.0000 3 Au 20.4008 14.1203 5.0000 4 Au 23.3834 14.1203 5.0000 5 Au 2.5054 14.1203 5.0000 6 Au 5.4879 14.1203 5.0000 7 Au 8.4705 14.1203 5.0000 8 Au 12.9444 16.7033 5.0000 9 Au 15.9270 16.7033 5.0000 10 Au 18.9095 16.7033 5.0000 11 Au 21.8921 16.7033 5.0000 12 Au 1.0141 16.7033 5.0000 13 Au 3.9967 16.7033 5.0000 14 Au 6.9792 16.7033 5.0000 15 Au 9.9618 16.7033 5.0000 16 Au 11.4531 19.2863 5.0000 17 Au 14.4357 19.2863 5.0000 18 Au 17.4182 19.2863 5.0000 19 Au 20.4008 19.2863 5.0000 20 Au 23.3834 19.2863 5.0000 21 Au 2.5054 19.2863 5.0000 22 Au 5.4879 19.2863 5.0000 23 Au 8.4705 19.2863 5.0000 24 Au 12.9444 21.8693 5.0000 25 Au 15.9270 21.8693 5.0000 26 Au 18.9095 21.8693 5.0000 27 Au 21.8921 21.8693 5.0000 28 Au 1.0141 21.8693 5.0000 29 Au 3.9967 21.8693 5.0000 30 Au 6.9792 21.8693 5.0000 31 Au 9.9618 21.8693 5.0000 32 Au 11.4531 24.4523 5.0000 33 Au 14.4357 24.4523 5.0000 34 Au 17.4182 24.4523 5.0000 35 Au 20.4008 24.4523 5.0000 36 Au 23.3834 24.4523 5.0000 37 Au 2.5054 24.4523 5.0000 38 Au 5.4879 24.4523 5.0000 39 Au 8.4705 24.4523 5.0000 40 Au 12.9444 1.2054 5.0000 41 Au 15.9270 1.2054 5.0000 42 Au 18.9095 1.2054 5.0000 43 Au 21.8921 1.2054 5.0000 44 Au 1.0141 1.2054 5.0000 45 Au 3.9967 1.2054 5.0000 46 Au 6.9792 1.2054 5.0000 47 Au 9.9618 1.2054 5.0000 48 Au 11.4531 3.7884 5.0000 49 Au 14.4357 3.7884 5.0000 50 Au 17.4182 3.7884 5.0000 51 Au 20.4008 3.7884 5.0000 52 Au 23.3834 3.7884 5.0000 53 Au 2.5054 3.7884 5.0000 54 Au 5.4879 3.7884 5.0000 55 Au 8.4705 3.7884 5.0000 56 Au 12.9444 6.3714 5.0000 57 Au 15.9270 6.3714 5.0000 58 Au 18.9095 6.3714 5.0000 59 Au 21.8921 6.3714 5.0000 60 Au 1.0141 6.3714 5.0000 61 Au 3.9967 6.3714 5.0000 62 Au 6.9792 6.3714 5.0000 63 Au 9.9618 6.3714 5.0000 64 Au 11.4531 8.9544 5.0000 65 Au 14.4357 8.9544 5.0000 66 Au 17.4182 8.9544 5.0000 67 Au 20.4008 8.9544 5.0000 68 Au 23.3834 8.9544 5.0000 69 Au 2.5054 8.9544 5.0000 70 Au 5.4879 8.9544 5.0000 71 Au 8.4705 8.9544 5.0000 72 Au 12.9444 11.5373 5.0000 73 Au 15.9270 11.5373 5.0000 74 Au 18.9095 11.5373 5.0000 75 Au 21.8921 11.5373 5.0000 76 Au 1.0141 11.5373 5.0000 77 Au 3.9967 11.5373 5.0000 78 Au 6.9792 11.5373 5.0000 79 Au 9.9618 11.5373 5.0000 80 Au 11.4531 12.3983 7.4353 81 Au 14.4357 12.3983 7.4353 82 Au 17.4182 12.3983 7.4353 83 Au 20.4008 12.3983 7.4353 84 Au 23.3834 12.3983 7.4353 85 Au 2.5054 12.3983 7.4353 86 Au 5.4879 12.3983 7.4353 87 Au 8.4705 12.3983 7.4353 88 Au 12.9444 14.9813 7.4353 89 Au 15.9270 14.9813 7.4353 90 Au 18.9095 14.9813 7.4353 91 Au 21.8921 14.9813 7.4353 92 Au 1.0141 14.9813 7.4353 93 Au 3.9967 14.9813 7.4353 94 Au 6.9792 14.9813 7.4353 95 Au 9.9618 14.9813 7.4353 96 Au 11.4531 17.5643 7.4353 97 Au 14.4357 17.5643 7.4353 98 Au 17.4182 17.5643 7.4353 99 Au 20.4008 17.5643 7.4353 100 Au 23.3834 17.5643 7.4353 101 Au 2.5054 17.5643 7.4353 102 Au 5.4879 17.5643 7.4353 103 Au 8.4705 17.5643 7.4353 104 Au 12.9444 20.1473 7.4353 105 Au 15.9270 20.1473 7.4353 106 Au 18.9095 20.1473 7.4353 107 Au 21.8921 20.1473 7.4353 108 Au 1.0141 20.1473 7.4353 109 Au 3.9967 20.1473 7.4353 110 Au 6.9792 20.1473 7.4353 111 Au 9.9618 20.1473 7.4353 112 Au 11.4531 22.7303 7.4353 113 Au 14.4357 22.7303 7.4353 114 Au 17.4182 22.7303 7.4353 115 Au 20.4008 22.7303 7.4353 116 Au 23.3834 22.7303 7.4353 117 Au 2.5054 22.7303 7.4353 118 Au 5.4879 22.7303 7.4353 119 Au 8.4705 22.7303 7.4353 120 Au 12.9444 25.3133 7.4353 121 Au 15.9270 25.3133 7.4353 122 Au 18.9095 25.3133 7.4353 123 Au 21.8921 25.3133 7.4353 124 Au 1.0141 25.3133 7.4353 125 Au 3.9967 25.3133 7.4353 126 Au 6.9792 25.3133 7.4353 127 Au 9.9618 25.3133 7.4353 128 Au 11.4531 2.0664 7.4353 129 Au 14.4357 2.0664 7.4353 130 Au 17.4182 2.0664 7.4353 131 Au 20.4008 2.0664 7.4353 132 Au 23.3834 2.0664 7.4353 133 Au 2.5054 2.0664 7.4353 134 Au 5.4879 2.0664 7.4353 135 Au 8.4705 2.0664 7.4353 136 Au 12.9444 4.6494 7.4353 137 Au 15.9270 4.6494 7.4353 138 Au 18.9095 4.6494 7.4353 139 Au 21.8921 4.6494 7.4353 140 Au 1.0141 4.6494 7.4353 141 Au 3.9967 4.6494 7.4353 142 Au 6.9792 4.6494 7.4353 143 Au 9.9618 4.6494 7.4353 144 Au 11.4531 7.2324 7.4353 145 Au 14.4357 7.2324 7.4353 146 Au 17.4182 7.2324 7.4353 147 Au 20.4008 7.2324 7.4353 148 Au 23.3834 7.2324 7.4353 149 Au 2.5054 7.2324 7.4353 150 Au 5.4879 7.2324 7.4353 151 Au 8.4705 7.2324 7.4353 152 Au 12.9444 9.8154 7.4353 153 Au 15.9270 9.8154 7.4353 154 Au 18.9095 9.8154 7.4353 155 Au 21.8921 9.8154 7.4353 156 Au 1.0141 9.8154 7.4353 157 Au 3.9967 9.8154 7.4353 158 Au 6.9792 9.8154 7.4353 159 Au 9.9618 9.8154 7.4353 160 Au 12.9444 13.2593 9.8705 161 Au 15.9270 13.2593 9.8705 162 Au 18.9095 13.2593 9.8705 163 Au 21.8921 13.2593 9.8705 164 Au 1.0141 13.2593 9.8705 165 Au 3.9967 13.2593 9.8705 166 Au 6.9792 13.2593 9.8705 167 Au 9.9618 13.2593 9.8705 168 Au 11.4531 15.8423 9.8705 169 Au 14.4357 15.8423 9.8705 170 Au 17.4182 15.8423 9.8705 171 Au 20.4008 15.8423 9.8705 172 Au 23.3834 15.8423 9.8705 173 Au 2.5054 15.8423 9.8705 174 Au 5.4879 15.8423 9.8705 175 Au 8.4705 15.8423 9.8705 176 Au 12.9444 18.4253 9.8705 177 Au 15.9270 18.4253 9.8705 178 Au 18.9095 18.4253 9.8705 179 Au 21.8921 18.4253 9.8705 180 Au 1.0141 18.4253 9.8705 181 Au 3.9967 18.4253 9.8705 182 Au 6.9792 18.4253 9.8705 183 Au 9.9618 18.4253 9.8705 184 Au 11.4531 21.0083 9.8705 185 Au 14.4357 21.0083 9.8705 186 Au 17.4182 21.0083 9.8705 187 Au 20.4008 21.0083 9.8705 188 Au 23.3834 21.0083 9.8705 189 Au 2.5054 21.0083 9.8705 190 Au 5.4879 21.0083 9.8705 191 Au 8.4705 21.0083 9.8705 192 Au 12.9444 23.5913 9.8705 193 Au 15.9270 23.5913 9.8705 194 Au 18.9095 23.5913 9.8705 195 Au 21.8921 23.5913 9.8705 196 Au 1.0141 23.5913 9.8705 197 Au 3.9967 23.5913 9.8705 198 Au 6.9792 23.5913 9.8705 199 Au 9.9618 23.5913 9.8705 200 Au 11.4531 0.3444 9.8705 201 Au 14.4357 0.3444 9.8705 202 Au 17.4182 0.3444 9.8705 203 Au 20.4008 0.3444 9.8705 204 Au 23.3834 0.3444 9.8705 205 Au 2.5054 0.3444 9.8705 206 Au 5.4879 0.3444 9.8705 207 Au 8.4705 0.3444 9.8705 208 Au 12.9444 2.9274 9.8705 209 Au 15.9270 2.9274 9.8705 210 Au 18.9095 2.9274 9.8705 211 Au 21.8921 2.9274 9.8705 212 Au 1.0141 2.9274 9.8705 213 Au 3.9967 2.9274 9.8705 214 Au 6.9792 2.9274 9.8705 215 Au 9.9618 2.9274 9.8705 216 Au 11.4531 5.5104 9.8705 217 Au 14.4357 5.5104 9.8705 218 Au 17.4182 5.5104 9.8705 219 Au 20.4008 5.5104 9.8705 220 Au 23.3834 5.5104 9.8705 221 Au 2.5054 5.5104 9.8705 222 Au 5.4879 5.5104 9.8705 223 Au 8.4705 5.5104 9.8705 224 Au 12.9444 8.0934 9.8705 225 Au 15.9270 8.0934 9.8705 226 Au 18.9095 8.0934 9.8705 227 Au 21.8921 8.0934 9.8705 228 Au 1.0141 8.0934 9.8705 229 Au 3.9967 8.0934 9.8705 230 Au 6.9792 8.0934 9.8705 231 Au 9.9618 8.0934 9.8705 232 Au 11.4531 10.6763 9.8705 233 Au 14.4357 10.6763 9.8705 234 Au 17.4182 10.6763 9.8705 235 Au 20.4008 10.6763 9.8705 236 Au 23.3834 10.6763 9.8705 237 Au 2.5054 10.6763 9.8705 238 Au 5.4879 10.6763 9.8705 239 Au 8.4705 10.6763 9.8705 240 Au 11.4531 14.1203 12.3058 241 Au 14.4357 14.1203 12.3058 242 Au 17.4182 14.1203 12.3058 243 Au 20.4008 14.1203 12.3058 244 Au 23.3834 14.1203 12.3058 245 Au 2.5054 14.1203 12.3058 246 Au 5.4879 14.1203 12.3058 247 Au 8.4705 14.1203 12.3058 248 Au 12.9444 16.7033 12.3058 249 Au 15.9270 16.7033 12.3058 250 Au 18.9095 16.7033 12.3058 251 Au 21.8921 16.7033 12.3058 252 Au 1.0141 16.7033 12.3058 253 Au 3.9967 16.7033 12.3058 254 Au 6.9792 16.7033 12.3058 255 Au 9.9618 16.7033 12.3058 256 Au 11.4531 19.2863 12.3058 257 Au 14.4357 19.2863 12.3058 258 Au 17.4182 19.2863 12.3058 259 Au 20.4008 19.2863 12.3058 260 Au 23.3834 19.2863 12.3058 261 Au 2.5054 19.2863 12.3058 262 Au 5.4879 19.2863 12.3058 263 Au 8.4705 19.2863 12.3058 264 Au 12.9444 21.8693 12.3058 265 Au 15.9270 21.8693 12.3058 266 Au 18.9095 21.8693 12.3058 267 Au 21.8921 21.8693 12.3058 268 Au 1.0141 21.8693 12.3058 269 Au 3.9967 21.8693 12.3058 270 Au 6.9792 21.8693 12.3058 271 Au 9.9618 21.8693 12.3058 272 Au 11.4531 24.4523 12.3058 273 Au 14.4357 24.4523 12.3058 274 Au 17.4182 24.4523 12.3058 275 Au 20.4008 24.4523 12.3058 276 Au 23.3834 24.4523 12.3058 277 Au 2.5054 24.4523 12.3058 278 Au 5.4879 24.4523 12.3058 279 Au 8.4705 24.4523 12.3058 280 Au 12.9444 1.2054 12.3058 281 Au 15.9270 1.2054 12.3058 282 Au 18.9095 1.2054 12.3058 283 Au 21.8921 1.2054 12.3058 284 Au 1.0141 1.2054 12.3058 285 Au 3.9967 1.2054 12.3058 286 Au 6.9792 1.2054 12.3058 287 Au 9.9618 1.2054 12.3058 288 Au 11.4531 3.7884 12.3058 289 Au 14.4357 3.7884 12.3058 290 Au 17.4182 3.7884 12.3058 291 Au 20.4008 3.7884 12.3058 292 Au 23.3834 3.7884 12.3058 293 Au 2.5054 3.7884 12.3058 294 Au 5.4879 3.7884 12.3058 295 Au 8.4705 3.7884 12.3058 296 Au 12.9444 6.3714 12.3058 297 Au 15.9270 6.3714 12.3058 298 Au 18.9095 6.3714 12.3058 299 Au 21.8921 6.3714 12.3058 300 Au 1.0141 6.3714 12.3058 301 Au 3.9967 6.3714 12.3058 302 Au 6.9792 6.3714 12.3058 303 Au 9.9618 6.3714 12.3058 304 Au 11.4531 8.9544 12.3058 305 Au 14.4357 8.9544 12.3058 306 Au 17.4182 8.9544 12.3058 307 Au 20.4008 8.9544 12.3058 308 Au 23.3834 8.9544 12.3058 309 Au 2.5054 8.9544 12.3058 310 Au 5.4879 8.9544 12.3058 311 Au 8.4705 8.9544 12.3058 312 Au 12.9444 11.5373 12.3058 313 Au 15.9270 11.5373 12.3058 314 Au 18.9095 11.5373 12.3058 315 Au 21.8921 11.5373 12.3058 316 Au 1.0141 11.5373 12.3058 317 Au 3.9967 11.5373 12.3058 318 Au 6.9792 11.5373 12.3058 319 Au 9.9618 11.5373 12.3058 320 Au 11.4531 12.3983 14.7411 321 Au 14.4357 12.3983 14.7411 322 Au 12.9444 14.9813 14.7411 323 O 12.9444 13.2593 16.1111 .----------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | Au Au Au Au Au Au Au Au| / Au Au Au Au Au Au Au Au | / | O | * |AAu AuAu AAu AAAu AAu AAu AAu AAu | | | Au Au | | Au | AAAu AAAu AAAu AAAu AAAu AAAu AAAu AAu | | Au Au Au Au Au Au Au Au | | Au| AAu AAu AAu AAu AAu AAu AAu Au | | Au AAAu AAAu AAAu AAAu AuAAu AAAu AAAu AAu | | Au | AuAu Au Au AuAu AuAu AuAu AuAu Au Au Au| | Au AAAu AAAu AAAu AAAu AAAu AAAu AAAu AAu | | Au AAu| AAu AAu AAu AAu AAu AAu Au | | Au | AAu AAu AAu AAu AAu AAu AAu Au | | AAu AAAu AAAu AAAu AAAu AAAu AAAu AAAu Au | | Au AuAu .-AuAu---Au-Au---AuAu---AuAu----AuAu---AuAu-----Au---------. | AAu AAAu AAAu AAAu AAAu AAAu AAAu AAAu Au / | Au AAu/ AAu AAu AAu AAu AAu AAu Au / | Au / Au Au Au Au Au Au Au / | AAu AAAu AAAu AuAAu AAAu AAAu AAAu AAAu Au / | / / | AAu / AAu AAu AAu AAu AAu AAu AAu / | / / | /Au Au Au Au Au Au Au Au / | Au / Au Au Au Au Au Au Au / | / / | / / | / / | / / | / / |/ / *----------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 23.860611 0.000000 0.000000 120 0.1988 2. axis: yes 0.000000 25.829869 0.000000 128 0.2018 3. axis: no 0.000000 0.000000 22.111054 112 0.1974 Au-setup: name : Gold id : f729301af73151f9133db6f6e28f92a1 Z : 79 valence: 11 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/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 LCAO basis set for Au: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Au.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=5.9219 Bohr: 5d-sz confined orbital l=0, rc=4.9844 Bohr: 6s-dz split-valence wave l=2, rc=3.5156 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/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 LCAO basis set for O: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital l=0, rc=2.2812 Bohr: 2s-dz split-valence wave l=1, rc=2.9375 Bohr: 2p-dz split-valence wave l=2, rc=5.3438 Bohr: d-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -166868087.480464 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 2 x 2 Diagonalizer layout: BLACS 4 x 2 grid with 64 x 64 blocksize Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 1863 Bands to Converge: Occupied States Only Number of Valence Electrons: 3559 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:24:04 -766.72785 3 43 iter: 2 01:27:00 -1.3 -716.66503 11 27 iter: 3 01:29:57 -1.4 -666.40263 11 25 iter: 4 01:32:52 -1.6 -659.28749 9 22 iter: 5 01:35:42 -2.0 -652.51707 3 12 iter: 6 01:38:31 -2.2 -650.53992 3 9 iter: 7 01:41:24 -2.3 -649.85277 4 17 iter: 8 01:44:12 -2.5 -650.15425 3 7 iter: 9 01:47:01 -2.5 -649.54784 3 11 iter: 10 01:49:52 -2.7 -649.45954 3 12 iter: 11 01:52:41 -2.8 -649.48377 3 11 iter: 12 01:55:29 -3.0 -649.55528 3 7 iter: 13 01:58:17 -2.9 -649.36992 2 6 iter: 14 02:01:03 -3.3 -649.38018 2 4 iter: 15 02:03:51 -3.4 -649.38821 2 5 iter: 16 02:06:38 -3.5 -649.37922 2 4 iter: 17 02:09:24 -3.7 -649.38096 2 3 iter: 18 02:12:10 -3.8 -649.37585 2 3 iter: 19 02:14:56 -4.0 -649.38134 2 2 iter: 20 02:17:42 -4.1 -649.37594 2 2 iter: 21 02:20:27 -4.2 -649.36868 2 2 iter: 22 02:23:14 -4.3 -649.36669 2 2 iter: 23 02:25:59 -4.4 -649.36329 2 2 iter: 24 02:28:45 -4.4 -649.36118 2 2 iter: 25 02:31:32 -4.5 -649.35922 2 2 iter: 26 02:34:17 -4.6 -649.35960 2 2 iter: 27 02:37:03 -4.7 -649.35872 2 2 iter: 28 02:39:49 -4.9 -649.35103 2 1 iter: 29 02:42:34 -5.3 -649.35035 2 1 ------------------------------------ Converged After 29 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -166868087.48046) ------------------------- Kinetic: -4019.29445 Potential: +3545.90907 External: +0.00000 XC: -203.91477 Entropy (-ST): -3.10585 Local: +29.50273 ------------------------- Free Energy: -650.90327 Zero Kelvin: -649.35035 Fermi Level: -4.74071 Total Charge: -0.000000 electrons Dipole Moment: [ 4.94204326e+02 -2.02524415e+01 -4.46230133e-01] Memory usage: 1.66 GB ============================================================ Timing: incl. excl. ============================================================ Initialization: 84.979 7.598 0.2% | Basic WFS set positions: 0.514 0.514 0.0% | Basis functions set positions: 0.704 0.704 0.0% | Distribute overlap matrix: 0.751 0.751 0.0% | Hamiltonian: 31.454 0.000 0.0% | Atomic: 11.391 0.199 0.0% | XC Correction: 11.192 11.192 0.2% | Communicate energies: 0.083 0.083 0.0% | Hartree integrate/restrict: 0.051 0.051 0.0% | Initialize Hamiltonian: 0.007 0.007 0.0% | Poisson: 17.730 17.730 0.4% | XC 3D grid: 2.181 2.181 0.0% | vbar: 0.010 0.010 0.0% | TCI: Calculate S, T, P: 43.204 43.204 0.9% | TCI: Evaluate splines: 0.755 0.755 0.0% | SCF-cycle: 4837.041 0.523 0.0% | Density: 824.661 0.001 0.0% | Atomic density matrices: 4.376 4.376 0.1% | Mix: 8.423 8.423 0.2% | Multipole moments: 0.079 0.079 0.0% | Normalize: 0.035 0.035 0.0% | Pseudo density: 811.748 4.551 0.1% | Calculate density matrix: 623.742 623.742 12.7% |----| Construct density: 183.454 183.454 3.7% || Symmetrize density: 0.001 0.001 0.0% | Hamiltonian: 471.434 0.002 0.0% | Atomic: 315.510 7.277 0.1% | XC Correction: 308.233 308.233 6.3% |--| Communicate energies: 3.531 3.531 0.1% | Hartree integrate/restrict: 1.510 1.510 0.0% | Poisson: 88.534 88.534 1.8% || XC 3D grid: 62.160 62.160 1.3% || vbar: 0.187 0.187 0.0% | LCAO eigensolver: 3540.423 0.471 0.0% | Atomic Hamiltonian: 851.232 851.232 17.3% |------| Blacs Orbital Layouts: 2110.735 0.595 0.0% | General diagonalize: 2104.104 2104.104 42.7% |----------------| Redistribute coefs: 2.875 2.875 0.1% | Send coefs to domains: 3.162 3.162 0.1% | Calculate projections: 320.956 320.956 6.5% |--| Distribute overlap matrix: 47.676 36.409 0.7% | Distribute overlap matrix: 11.267 11.267 0.2% | Potential matrix: 209.352 209.352 4.3% |-| Other: 2.525 2.525 0.1% | ============================================================ Total: 4924.545 100.0% ============================================================ date: Tue May 3 02:42:36 2011