___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.9.1.11526 |___|_| User: askhl@corvo11 Date: Tue Jun 17 19:29:39 2014 Arch: x86_64 Pid: 6430 Dir: /home_b/askhl/obra/src/lcaotddft-gpaw/gpaw ase: /home_b/askhl/obra/install/ase-trunk/lib/python2.7/site-packages/ase (version 3.9.0.3510) numpy: /home_b/askhl/obra/install/numpy-1.8.0/lib/python2.7/site-packages/numpy (version 1.8.0) scipy: Not available units: Angstrom and eV cores: 8 Memory estimate --------------- Process memory now: 108.24 MiB Calculator 111.38 MiB Density 59.73 MiB Arrays 10.02 MiB Localized functions 45.91 MiB Mixer 3.81 MiB Hamiltonian 17.44 MiB Arrays 6.55 MiB XC 0.00 MiB Poisson 7.49 MiB vbar 3.39 MiB Wavefunctions 34.21 MiB C [qnM] 5.57 MiB S, T [2 x qmm] 6.57 MiB P [aqMi] 0.35 MiB TCI 0.00 MiB BasisFunctions 21.72 MiB Eigensolver 0.00 MiB Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9933 5.0260 21.3292 49 H 6.1090 5.2792 22.3180 50 H 5.4049 4.3138 21.1907 51 O 1.5556 7.5308 21.3019 52 H 4.6432 7.8829 20.7934 53 H 0.4821 6.4911 21.9101 54 O 1.5047 2.8334 21.5284 55 H -0.6701 5.4503 21.5923 56 H 0.6403 1.3590 21.1893 57 O 4.4388 7.2705 21.5882 58 H 2.6246 7.1824 21.2128 59 O 4.1899 3.1315 21.2755 60 H 3.1679 3.1004 21.3499 61 O 0.0387 5.6849 22.1842 62 H -0.7749 -0.0334 22.8419 63 O 0.2791 0.3711 21.0634 64 H 1.0503 -0.1875 21.1005 65 O 5.7159 0.4920 21.5612 66 H 5.2694 0.3774 20.6827 67 H 1.7465 8.1806 22.0786 68 H 4.8118 6.3432 21.2912 69 H 4.4294 2.6155 22.1639 70 H 0.8169 3.5404 21.4875 71 H 6.5462 0.8081 21.2184 72 O 5.7579 5.2860 23.8522 73 H 5.9382 5.4167 24.8118 74 H 4.8414 5.0837 23.6306 75 O 1.9946 8.5194 23.6330 76 H 5.6718 7.5209 23.7732 77 H -1.1380 2.9582 22.5119 78 O 1.8460 1.4160 23.6491 79 H -0.2367 3.9414 22.8555 80 H 0.7616 1.1980 23.5788 81 O 3.3325 5.8280 23.4769 82 H 2.5652 5.2243 23.0558 83 O 4.6043 2.0427 23.5059 84 H 3.8517 1.5053 23.7243 85 O -0.3051 2.9463 23.0480 86 H -0.8963 -0.4959 24.3960 87 O -0.7491 0.4035 23.8346 88 H 2.1925 -0.1036 23.9682 89 O 5.1889 -1.2566 23.9010 90 H 5.1857 1.5659 22.9558 91 H 1.3903 8.0642 24.3101 92 H 3.1569 6.7921 23.1991 93 H 3.2763 5.1444 25.0754 94 H 1.6761 2.4111 22.3870 95 H 5.2239 -1.1535 22.8531 96 O 6.5019 6.4293 26.2895 97 H 7.3065 6.0891 25.9722 98 H 6.2621 5.6966 26.9891 99 O 0.6161 5.7767 24.8352 100 H 4.2699 7.9897 24.9985 101 H -0.4725 4.0290 26.4724 102 O 2.9174 1.0139 26.1541 103 H -0.9732 2.9447 25.4582 104 H 3.4038 0.1238 25.9382 105 O 3.6480 8.0541 25.8078 106 H 1.1495 5.6119 25.5949 107 O 3.6599 4.5128 25.7897 108 H 3.5046 1.7545 26.5998 109 O -0.0992 3.3420 25.8072 110 H 0.0700 -0.5227 26.6092 111 O 0.2947 -1.1952 25.8385 112 H -0.1181 -2.0151 26.0972 113 O 5.7109 1.7065 25.6842 114 H 5.1910 2.5575 25.5256 115 H 0.7027 4.8509 24.5873 116 H 2.7887 8.0470 25.3498 117 H 3.5846 5.0917 26.5513 118 H 1.9922 1.8140 24.5037 119 H 5.9647 1.4079 24.7797 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O HO | | HH H H HH H H | | O| HHO H O H | | H| O H H HH | | | HH O O O | | OHH OH H H | | H O| HHO H OH | | H HH H OH | | HO| H O | | H | Pt OPt Pt | |O Pt | PPt Ht Pt | | | H | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : b5c9217a4fb7fe6dfe11761931a73f7e Z : 78 valence: 10 core : 68 charge : 0.0 file : /home_b/askhl/obra/install/gpaw-setups-0.9.11271/Pt.10.LDA.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.930 1.323 6p(0) -0.962 1.429 5d(9) -6.387 1.217 *s 21.281 1.323 *p 26.249 1.429 *d 20.825 1.217 LCAO basis set for Pt: Name: 10.dzp Basis set was loaded from file /home_b/askhl/obra/install/gpaw-setups-0.9.11271/Pt.10.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=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 9b9d51c344dea68c822856295a461509 Z : 8 valence: 6 core : 2 charge : 0.0 file : /home_b/askhl/obra/install/gpaw-setups-0.9.11271/O.LDA.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.752 0.688 2p(4) -9.195 0.598 *s 3.459 0.688 *p 18.016 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis H-setup: name : Hydrogen id : 4766778ce56282eaa64abeb28b7c1de3 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home_b/askhl/obra/install/gpaw-setups-0.9.11271/H.LDA.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.353 0.476 *s 20.858 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Reference Energy: -24070321.776812 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 1 x 1 x 4 Diagonalizer layout: BLACS 2 x 2 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 912 Number of Bands in Calculation: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 736 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 19:30:29 -1911.353671 3 69 iter: 2 19:30:53 -0.47 -9906.834323 271 64 iter: 3 19:31:17 -0.29 -2917.515842 4 75 iter: 4 19:31:41 -0.47 -1225.681117 4 67 iter: 5 19:32:01 -0.76 -791.104420 34 34 iter: 6 19:32:21 -1.01 -884.769901 8 33 iter: 7 19:32:41 -0.90 -779.330265 24 40 iter: 8 19:33:03 -1.01 -771.425537 17 50 iter: 9 19:33:23 -1.02 -719.528285 22 34 iter: 10 19:33:43 -1.16 -684.848832 30 43 iter: 11 19:34:01 -1.45 -694.794578 5 16 iter: 12 19:34:19 -1.35 -680.938809 7 15 iter: 13 19:34:37 -1.57 -680.249162 5 18 iter: 14 19:34:55 -1.61 -681.112133 5 17 iter: 15 19:35:14 -1.57 -677.066513 6 26 iter: 16 19:35:31 -1.77 -676.339658 4 9 iter: 17 19:35:49 -1.85 -676.203874 7 13 iter: 18 19:36:08 -1.83 -676.293838 8 27 iter: 19 19:36:25 -1.84 -675.331711 3 8 iter: 20 19:36:42 -1.98 -675.127592 5 11 iter: 21 19:37:01 -2.06 -676.036159 5 24 iter: 22 19:37:18 -1.88 -674.643627 6 13 iter: 23 19:37:35 -2.41 -674.545766 3 8 iter: 24 19:37:52 -2.59 -674.515428 2 3 iter: 25 19:38:08 -2.72 -674.489828 3 6 iter: 26 19:38:25 -2.83 -674.474907 3 7 iter: 27 19:38:42 -2.87 -674.539212 3 5 iter: 28 19:38:58 -2.54 -674.461667 3 5 iter: 29 19:39:15 -3.11 -674.459051 3 4 iter: 30 19:39:31 -3.06 -674.451813 3 3 iter: 31 19:39:47 -3.23 -674.451640 3 3 iter: 32 19:40:04 -3.29 -674.452080 3 3 iter: 33 19:40:20 -3.33 -674.456828 3 2 iter: 34 19:40:36 -3.20 -674.449690 3 3 iter: 35 19:40:53 -3.39 -674.451650 3 3 iter: 36 19:41:09 -3.49 -674.452097 3 3 iter: 37 19:41:25 -3.51 -674.453733 2 3 iter: 38 19:41:42 -3.89 -674.452983 2 2 iter: 39 19:41:58 -3.98 -674.454444 2 2 iter: 40 19:42:14 -4.14 -674.454882 2 2 ------------------------------------ Converged After 40 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24070321.776812) ------------------------- Kinetic: +650.070707 Potential: -658.971870 External: +0.000000 XC: -703.684867 Entropy (-ST): -2.890009 Local: +39.576152 ------------------------- Free Energy: -675.899886 Zero Kelvin: -674.454882 Fermi Level: -4.79500 Dipole Moment: [-50.31828212 -26.94299546 1.61599503] Forces in eV/Ang: 0 Pt -0.00208 -0.01643 -0.12215 1 Pt 0.00572 -0.01231 -0.02586 2 Pt 0.00275 -0.00638 -0.06936 3 Pt 0.00070 -0.00118 -0.08690 4 Pt -0.00015 -0.01335 -0.08476 5 Pt 0.00091 -0.01257 -0.03710 6 Pt 0.00258 0.01115 -0.09146 7 Pt -0.00822 -0.00388 -0.04080 8 Pt 0.00806 -0.00423 -0.09397 9 Pt 0.01977 -0.01550 -0.07350 10 Pt 0.00112 -0.01859 -0.14628 11 Pt -0.01846 -0.01410 -0.03607 12 Pt -0.01761 -0.00496 0.36354 13 Pt 0.01635 -0.01140 0.31826 14 Pt 0.01882 -0.02069 0.40127 15 Pt 0.01642 -0.02586 0.33457 16 Pt -0.01596 -0.01400 0.35917 17 Pt 0.01273 0.02091 0.28450 18 Pt -0.00403 -0.03415 0.30109 19 Pt 0.02177 0.00691 0.36896 20 Pt -0.01248 -0.02492 0.33621 21 Pt 0.03151 -0.00847 0.25266 22 Pt 0.00686 -0.04364 0.33404 23 Pt -0.01239 -0.02039 0.37890 24 Pt 0.02621 0.03344 -0.36545 25 Pt 0.03915 0.04372 -0.25133 26 Pt -0.04747 0.01032 -0.27487 27 Pt 0.02142 0.00484 -0.34474 28 Pt 0.07076 0.03697 -0.26111 29 Pt -0.04596 0.01885 -0.34927 30 Pt 0.06058 0.03641 -0.26717 31 Pt -0.08138 0.04916 -0.32738 32 Pt 0.01411 0.00603 -0.40567 33 Pt -0.04475 0.02060 -0.28743 34 Pt 0.02843 -0.02599 -0.36976 35 Pt 0.12456 0.07299 -0.21932 36 Pt -0.27024 0.06208 0.37475 37 Pt 0.18243 0.00212 0.25882 38 Pt -0.23470 -0.24206 -0.13751 39 Pt 0.04894 0.21619 0.34397 40 Pt 0.07294 0.06957 0.99904 41 Pt -0.02004 0.07332 0.38497 42 Pt 0.05153 -0.02258 0.65231 43 Pt -0.08837 0.02358 0.25406 44 Pt 0.14665 0.10359 0.23245 45 Pt -0.07667 -0.01234 0.52999 46 Pt -0.06017 0.04139 0.03650 47 Pt -0.03684 -0.05849 0.21151 48 O 3.39572 5.40140 -3.33447 49 H 0.24524 0.51398 4.15480 50 H -5.57723 -6.25125 -0.81824 51 O 1.00011 -2.12965 -4.11682 52 H 0.00725 1.37437 -1.68531 53 H 2.89879 5.24618 -2.00173 54 O 5.13255 -0.54353 -6.69876 55 H -4.82742 -1.06911 -4.29979 56 H 0.37421 2.10519 0.20941 57 O -3.29545 0.69675 0.58883 58 H 0.40691 -0.24942 -0.67109 59 O 0.68502 1.02097 -2.75715 60 H -2.75176 0.30248 -1.28547 61 O -0.45057 -5.02335 6.06645 62 H 0.09107 0.24160 -0.58633 63 O -6.45361 2.43307 -1.87823 64 H 5.08681 -4.03714 -0.63515 65 O -3.35141 -1.32853 4.84516 66 H -2.86200 -0.39150 -3.09443 67 H 0.28186 2.30801 4.14323 68 H 1.60092 -2.33952 -0.09244 69 H 0.83628 -0.54362 1.49543 70 H -1.71689 2.79118 -0.75770 71 H 6.55369 1.91174 -2.16121 72 O 3.52104 0.38664 -4.78990 73 H 0.32616 1.42411 4.33294 74 H -4.99515 -0.51794 -0.51840 75 O 4.41633 -1.71928 -4.39021 76 H 2.82708 -6.68836 0.97871 77 H -4.08394 -1.97632 -2.85808 78 O -1.42735 -2.10698 -7.65867 79 H 2.43849 4.40958 0.99178 80 H -1.75944 -0.53183 0.74124 81 O 2.35494 -3.08685 2.94530 82 H -1.53567 -0.31265 -0.65580 83 O 1.83785 7.78602 4.38008 84 H -5.97690 -3.80003 2.16193 85 O 3.15314 -2.00652 3.03170 86 H 0.87391 -1.04820 2.07555 87 O -1.38966 1.51491 -1.13226 88 H -0.55351 2.33511 0.15056 89 O -1.15893 4.14506 -0.27399 90 H 5.37267 -5.50301 -4.27115 91 H -3.64641 -0.95998 1.80273 92 H 0.14106 3.03241 -0.61625 93 H -0.02103 1.27716 -3.48236 94 H 0.37956 -2.41025 5.19313 95 H -0.76126 1.95370 -2.19062 96 O -6.13145 4.31901 1.49064 97 H 8.19004 -2.95260 -4.12347 98 H -0.59016 -1.78586 1.88731 99 O -5.30059 5.97210 -3.03710 100 H 2.39506 0.31263 -2.60785 101 H 0.44586 2.18906 2.21563 102 O -5.21054 1.89531 -1.61611 103 H -2.41995 -2.09848 -1.90135 104 H 2.13283 -2.10208 0.16396 105 O 1.68106 0.41126 5.80654 106 H 3.91375 0.14525 6.90014 107 O -0.46222 -4.65178 -1.94187 108 H 1.19985 0.00377 -0.34066 109 O 4.53129 -0.07825 0.89719 110 H -0.08010 1.78780 1.46721 111 O 1.14491 3.55807 -3.19276 112 H -2.59167 -5.47231 1.04598 113 O 1.53692 -1.37703 3.66427 114 H -2.08730 2.76523 0.15855 115 H -0.85300 -6.41290 -3.31732 116 H -4.77095 -0.19945 -2.27453 117 H -0.24493 3.43069 6.21354 118 H 1.73538 2.76919 7.27832 119 H 1.19813 -1.83205 -3.80907 120 O 1.12101 -0.16509 -0.35304 121 H -2.09626 3.46326 1.19499 122 H -0.65155 -2.07639 0.03009 123 O -3.87694 -0.29567 -3.39116 124 H 2.11414 3.79012 1.27988 125 H 2.15778 2.49876 0.37990 126 O 5.59783 4.13323 1.50599 127 H 1.78074 -2.61478 0.87607 128 H -3.37130 -4.48216 1.35930 129 O -4.11723 -4.72026 2.95968 130 H 8.58096 0.49528 -2.14548 131 O 4.94363 0.10686 -3.34461 132 H -8.01379 0.11020 -1.87600 133 O -3.00685 0.04239 -1.77558 134 H -2.58436 -0.02205 0.23085 135 O 1.83863 3.99075 0.91986 136 H 2.26937 -2.79017 -0.27287 137 O 0.81623 -4.01438 1.58188 138 H -2.50607 4.07844 0.44687 139 H -3.57608 -0.33308 5.65812 140 H -1.39195 0.28614 -4.77818 141 H 3.69750 -0.17451 5.46713 142 H -1.23916 -0.25357 -4.60345 143 H -0.12906 0.42010 -4.78297 Memory usage: 275.27 MB ============================================================ Timing: incl. excl. ============================================================ Force calculation: 100.300 45.585 5.3% |-| LCAO forces: 54.716 0.015 0.0% | Complicated loop: 12.517 12.517 1.5% || Get density matrix: 34.761 34.761 4.1% |-| Initial: 0.000 0.000 0.0% | Not so complicated loop: 6.055 6.055 0.7% | Potential: 0.376 0.376 0.0% | Prepare TCI loop: 0.991 0.000 0.0% | Get neighbors: 0.512 0.512 0.1% | broadcast dH: 0.479 0.479 0.1% | Wait for sum: 0.000 0.000 0.0% | Initialization: 40.932 24.966 2.9% || Basic WFS set positions: 0.008 0.008 0.0% | Basis functions set positions: 0.410 0.410 0.0% | Distribute overlap matrix: 0.025 0.025 0.0% | LCAO WFS Initialize: 8.939 0.105 0.0% | Hamiltonian: 8.834 0.003 0.0% | Atomic: 1.159 0.099 0.0% | XC Correction: 1.060 1.060 0.1% | Communicate energies: 0.002 0.002 0.0% | Hartree integrate/restrict: 0.010 0.010 0.0% | Initialize Hamiltonian: 0.004 0.004 0.0% | Poisson: 7.335 7.335 0.9% | XC 3D grid: 0.319 0.319 0.0% | vbar: 0.003 0.003 0.0% | TCI: Calculate S, T, P: 5.907 5.907 0.7% | TCI: Evaluate splines: 0.679 0.679 0.1% | SCF-cycle: 714.039 0.399 0.0% | Density: 199.345 0.002 0.0% | Atomic density matrices: 0.001 0.001 0.0% | Mix: 1.081 1.081 0.1% | Multipole moments: 172.452 172.452 20.2% |-------| Normalize: 0.011 0.011 0.0% | Pseudo density: 25.798 0.029 0.0% | Calculate density matrix: 24.020 24.020 2.8% || Construct density: 1.747 1.747 0.2% | Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 140.205 0.126 0.0% | Atomic: 45.736 3.943 0.5% | XC Correction: 41.793 41.793 4.9% |-| Communicate energies: 0.062 0.062 0.0% | Hartree integrate/restrict: 0.542 0.542 0.1% | Poisson: 81.469 81.469 9.5% |---| XC 3D grid: 12.166 12.166 1.4% || vbar: 0.104 0.104 0.0% | LCAO eigensolver: 374.090 0.004 0.0% | Blacs Orbital Layouts: 46.790 0.029 0.0% | General diagonalize: 46.371 46.371 5.4% |-| Redistribute coefs: 0.191 0.191 0.0% | Send coefs to domains: 0.200 0.200 0.0% | Calculate projections: 0.001 0.001 0.0% | Potential matrix: 3.050 3.050 0.4% | calculate hamiltonian matrix: 324.245 0.042 0.0% | Distribute overlap matrix: 26.420 25.785 3.0% || Distribute overlap matrix: 0.635 0.635 0.1% | DistributedAtomicHamiltonian: 101.945 101.945 11.9% |----| Sum over cells: 5.608 5.608 0.7% | redist atomic hamiltonian: 190.229 190.229 22.2% |--------| Other: 0.365 0.365 0.0% | ============================================================ Total: 855.637 100.0% ============================================================ date: Tue Jun 17 19:43:55 2014