rendered paste body ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.6383 |___|_| User: monicag2@suncat0087Date: Wed Nov 10 15:45:53 2010Arch: x86_64Pid: 18427Dir: /afs/slac/g/suncat/vol1/gpawv5/install/lib64/python/gpawase: /afs/slac/g/suncat/vol1/gpawv5/ase/ase version: 3.4.1numpy: /afs/slac/g/suncat/vol1/gpawv5/numpy-1.4.1/install/lib64/python2.4/site-packages/numpyunits: Angstrom and eV**NOTE**: please start using occupations=FermiDirac(width).Memory estimate---------------Calculator 343.21 MiB Initial overhead 27.68 MiB Density 28.23 MiB Arrays 4.89 MiB Localized functions 16.35 MiB Mixer 1.91 MiB Interpolator 5.07 MiB Hamiltonian 34.55 MiB Arrays 3.20 MiB Restrictor 3.37 MiB XC 3D grid 14.02 MiB Poisson 12.74 MiB vbar 1.23 MiB Wavefunctions 252.75 MiB Arrays psit_nG 82.30 MiB Eigensolver 84.22 MiB Projectors 2.54 MiB Overlap op 83.01 MiB Kinetic operator 0.67 MiBPositions: 0 Ti 0.0000 0.0000 21.9653 1 Ti 0.0000 -1.4855 11.2884 2 O 0.0000 0.0000 10.0000 3 O 0.0000 0.0000 12.5768 4 O 2.0152 -1.4855 11.2884 5 O -2.0152 -1.4855 11.2884 6 Ti 3.3035 0.0000 11.2884 7 Ti 3.3035 -1.4855 14.5919 8 O 3.3035 0.0000 13.3035 9 O 3.3035 0.0000 15.8803 10 O 5.3187 -1.4855 14.5919 11 O 1.2884 -1.4855 14.5919 12 Ti 0.0000 2.9711 21.0775 13 Ti 0.0000 1.4856 11.2884 14 O 0.0000 2.9711 10.0000 15 O 0.0000 2.9711 12.5768 16 O 2.0152 1.4856 11.2884 17 O -2.0152 1.4856 11.2884 18 Ti 3.3035 2.9711 11.2884 19 Ti 3.3035 1.4856 14.5919 20 O 3.3035 2.9711 13.3035 21 O 3.3035 2.9711 15.8803 22 O 5.3187 1.4856 14.5919 23 O 1.2884 1.4856 14.5919 24 Ti 0.0000 0.0000 14.5919 25 Ti 0.0000 -1.4301 17.9081 26 O 0.0000 0.0000 16.5851 27 O 0.0000 0.0000 19.1122 28 O 2.0105 -1.4885 17.9677 29 O -2.0105 -1.4885 17.9677 30 Ti 3.3035 0.0000 18.1709 31 Ti 3.3035 -1.4845 21.5660 32 O 3.3035 0.0000 20.0140 33 O 3.3035 0.0000 22.6318 34 O 5.3402 -1.5457 21.5071 35 O 1.2669 -1.5457 21.5071 36 Ti 0.0000 2.9711 14.5919 37 Ti 0.0000 1.4301 17.9081 38 O 0.0000 2.9711 16.5955 39 O 0.0000 2.9711 19.2353 40 O 2.0105 1.4885 17.9677 41 O -2.0105 1.4885 17.9677 42 Ti 3.3035 2.9711 18.1643 43 Ti 3.3035 1.4845 21.5660 44 O 3.3035 2.9711 20.0086 45 O 3.3035 2.9711 22.6488 46 O 5.3402 1.5457 21.5071 47 O 1.2669 1.5457 21.5071 48 O 0.0000 -0.0000 23.6414 .---------------. /| | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | OTi | O | O O | | TiO OTi O | Ti | O | | O | | | Ti O O | O | Ti | |Ti | O O | | O | TiO | | | O Ti O | O Ti| O | | O Ti O | Ti | O | | OTi O O | | | O Ti | OTi | O O | | O | Ti | | | | O | | | | | | | | | | | | | | | | | | | | | | | | .---------------. | / / | / / |/ / *---------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.607064 0.000000 0.000000 32 0.2065 2. axis: yes 0.000000 5.942200 0.000000 28 0.2122 3. axis: yes 0.000000 0.000000 32.487352 164 0.1981O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /afs/slac/g/suncat/vol1/gpawv5/gpaw-setups-0.6.6300/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 0.741Using partial waves for O as LCAO basisTi-setup: name : Titanium id : ea5907ad4b941a9fd135a11a6e7aa044 Z : 22 valence: 12 core : 10 charge : 0.0 file : /afs/slac/g/suncat/vol1/gpawv5/gpaw-setups-0.6.6300/Ti.RPBE.gz cutoffs: 1.22(comp), 2.23(filt), 1.02(core), lmax=2 valence states: energy radius 3s(2) -62.726 1.270 4s(2) -4.420 1.270 3p(6) -38.898 1.058 3d(2) -4.207 1.058 *p -11.687 1.058 *d 23.004 1.058Using partial waves for Ti as LCAO basisUsing the RPBE Exchange-Correlation Functional.Spin-Paired CalculationTotal Charge: 0.000000Fermi Temperature: 0.100000Mode: fdEigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil)Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil)Interpolation: 6th OrderReference Energy: -439079.059242Total number of cores used: 24Parallelization over k-points: 4Domain Decomposition: 1 x 1 x 6Diagonalizer layout: Serial LAPACKOrthonormalizer layout: Serial LAPACKSymmetries present: 44 k-points in the Irreducible Part of the Brillouin Zone (total: 16)Linear Mixing Parameter: 0.1Pulay Mixing with 5 Old DensitiesDamping of Long Wave Oscillations: 50Convergence Criteria:Total Energy Change per Atom: 0.001 eV / atomIntegral of Absolute Density Change: 0.001 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation: 215Bands to Converge: Occupied States OnlyNumber of Valence Electrons: 390------------------------------------iter: 1 15:46:54Poisson Solver Converged in 154 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 1.5594577032839Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +6124.73339Potential: -6415.54414External: +0.00000XC: -668.30597Entropy (-ST): -0.37507Local: -97.20690-------------------------Free Energy: -1056.69869Zero Kelvin: -1056.51115Fermi Level: -5.28880Total Charge: -0.000000 electronsDipole Moment: [-34.73888219 -26.29758222 1.55034043]------------------------------------iter: 2 15:47:11Poisson Solver Converged in 0 IterationsFermi Level Found in 5 IterationsError in Wave Functions: 0.1404356904662Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +6048.22698Potential: -6415.54414External: +0.00000XC: -668.30597Entropy (-ST): -0.40387Local: -97.20690-------------------------Free Energy: -1133.23390Zero Kelvin: -1133.03196Fermi Level: -5.47605Total Charge: -0.000000 electronsDipole Moment: [-34.73888219 -26.29758222 1.55034043]------------------------------------iter: 3 15:47:29Poisson Solver Converged in 0 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0401456985814Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +6041.45009Potential: -6415.54414External: +0.00000XC: -668.30597Entropy (-ST): -0.40380Local: -97.20690-------------------------Free Energy: -1140.01072Zero Kelvin: -1139.80882Fermi Level: -5.48535Total Charge: -0.000000 electronsDipole Moment: [-34.73888219 -26.29758222 1.55034043]------------------------------------iter: 4 15:48:03Poisson Solver Converged in 134 IterationsFermi Level Found in 13 IterationsError in Wave Functions: 0.1691187626354Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +5687.50174Potential: -5780.92521External: +0.00000XC: -640.76684Entropy (-ST): -0.48967Local: -88.28546-------------------------Free Energy: -822.96543Zero Kelvin: -822.72060Fermi Level: -4.55978Total Charge: -0.000000 electronsDipole Moment: [-35.0299417 -26.12012145 -0.70324165]------------------------------------iter: 5 15:48:35Poisson Solver Converged in 124 IterationsFermi Level Found in 61 IterationsError in Wave Functions: 1.5848019701581Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +3890.06950Potential: -3426.19573External: +0.00000XC: -557.41019Entropy (-ST): -0.42725Local: -59.35292-------------------------Free Energy: -153.31659Zero Kelvin: -153.10296Fermi Level: 1.18204Total Charge: -0.000000 electronsDipole Moment: [-36.30183663 -25.89328179 -0.17901375]------------------------------------iter: 6 15:49:08Poisson Solver Converged in 131 IterationsFermi Level Found in 5 IterationsError in Wave Functions: 0.3489853871952Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +3153.06926Potential: -2882.75311External: +0.00000XC: -526.00687Entropy (-ST): -0.23552Local: -52.86246-------------------------Free Energy: -308.78870Zero Kelvin: -308.67094Fermi Level: 0.95602Total Charge: -0.000000 electronsDipole Moment: [-36.65569904 -25.98719113 -2.14138385]------------------------------------iter: 7 15:49:40Poisson Solver Converged in 115 IterationsFermi Level Found in 22 IterationsError in Wave Functions: 0.1192514840987Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +3296.51801Potential: -3111.76909External: +0.00000XC: -517.76136Entropy (-ST): -0.26622Local: -55.17533-------------------------Free Energy: -388.45399Zero Kelvin: -388.32088Fermi Level: -0.93783Total Charge: -0.000000 electronsDipole Moment: [-36.53205953 -26.12410186 -1.11864878]------------------------------------iter: 8 15:50:09Poisson Solver Converged in 94 IterationsFermi Level Found in 10 IterationsError in Wave Functions: 0.0624807840095Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +3311.76811Potential: -3158.09988External: +0.00000XC: -503.17877Entropy (-ST): -0.29780Local: -54.96342-------------------------Free Energy: -404.77177Zero Kelvin: -404.62286Fermi Level: -1.69896Total Charge: -0.000000 electronsDipole Moment: [-36.50090413 -26.25380577 -1.05184133]------------------------------------iter: 9 15:50:40Poisson Solver Converged in 99 IterationsFermi Level Found in 7 IterationsError in Wave Functions: 0.0124822088578Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +3173.52556Potential: -3038.06824External: +0.00000XC: -489.79320Entropy (-ST): -0.47434Local: -52.96398-------------------------Free Energy: -407.77420Zero Kelvin: -407.53703Fermi Level: -2.09645Total Charge: -0.000000 electronsDipole Moment: [-36.5804837 -26.3288173 -0.57506573]------------------------------------iter: 10 15:51:11Poisson Solver Converged in 117 IterationsFermi Level Found in 6 IterationsError in Wave Functions: 0.0254318808255Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +2572.38756Potential: -2507.56605External: +0.00000XC: -431.09291Entropy (-ST): -0.32463Local: -43.84668-------------------------Free Energy: -410.44270Zero Kelvin: -410.28039Fermi Level: -1.77486Total Charge: -0.000000 electronsDipole Moment: [-36.91508148 -26.658575 -1.5083931 ]------------------------------------iter: 11 15:51:41Poisson Solver Converged in 90 IterationsFermi Level Found in 4 IterationsError in Wave Functions: 0.0216442964081Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +2125.33899Potential: -2081.00003External: +0.00000XC: -405.66285Entropy (-ST): -0.36064Local: -37.03779-------------------------Free Energy: -398.72231Zero Kelvin: -398.54199Fermi Level: -1.85937Total Charge: -0.000000 electronsDipole Moment: [-37.11883722 -26.73078552 -1.3408666 ]------------------------------------iter: 12 15:52:10Poisson Solver Converged in 89 IterationsFermi Level Found in 6 IterationsError in Wave Functions: 0.0896771548218Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +898.52792Potential: -941.65287External: +0.00000XC: -328.72992Entropy (-ST): -0.41500Local: -16.90529-------------------------Free Energy: -389.17516Zero Kelvin: -388.96766Fermi Level: -1.47754Total Charge: -0.000000 electronsDipole Moment: [-37.70498262 -27.05609567 -1.75121054]------------------------------------iter: 13 15:52:40Poisson Solver Converged in 101 IterationsFermi Level Found in 8 IterationsError in Wave Functions: 0.0178742134943Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +726.61521Potential: -795.10810External: +0.00000XC: -314.52020Entropy (-ST): -0.30260Local: -12.82970-------------------------Free Energy: -396.14539Zero Kelvin: -395.99409Fermi Level: -1.98468Total Charge: -0.000000 electronsDipole Moment: [-37.77572578 -27.15216929 -1.21868428]------------------------------------iter: 14 15:53:10Poisson Solver Converged in 99 IterationsFermi Level Found in 9 IterationsError in Wave Functions: 0.0096052079039Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +857.34758Potential: -916.23931External: +0.00000XC: -324.53569Entropy (-ST): -0.35922Local: -13.83996-------------------------Free Energy: -397.62660Zero Kelvin: -397.44699Fermi Level: -2.51849Total Charge: -0.000000 electronsDipole Moment: [-37.66703585 -27.11161447 -0.85890781]------------------------------------iter: 15 15:53:39Poisson Solver Converged in 91 IterationsFermi Level Found in 4 IterationsError in Wave Functions: 0.0056049324026Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +898.56230Potential: -955.56225External: +0.00000XC: -328.24236Entropy (-ST): -0.45894Local: -12.48348-------------------------Free Energy: -398.18472Zero Kelvin: -397.95525Fermi Level: -2.56373Total Charge: -0.000000 electronsDipole Moment: [-37.59018771 -27.1117146 -0.49965497]------------------------------------iter: 16 15:54:10Poisson Solver Converged in 111 IterationsFermi Level Found in 8 IterationsError in Wave Functions: 0.0048724281297Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +797.60781Potential: -862.81926External: +0.00000XC: -322.94706Entropy (-ST): -0.36144Local: -11.35891-------------------------Free Energy: -399.87884Zero Kelvin: -399.69812Fermi Level: -2.02016Total Charge: -0.000000 electronsDipole Moment: [-37.6673683 -27.13207507 -1.31068627]------------------------------------iter: 17 15:54:34Poisson Solver Converged in 40 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0022656938168Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +814.97031Potential: -879.39145External: +0.00000XC: -323.92933Entropy (-ST): -0.35893Local: -11.85128-------------------------Free Energy: -400.56068Zero Kelvin: -400.38122Fermi Level: -2.04484Total Charge: -0.000000 electronsDipole Moment: [-37.66125323 -27.12556422 -1.28423745]------------------------------------iter: 18 15:55:04Poisson Solver Converged in 97 IterationsFermi Level Found in 6 IterationsError in Wave Functions: 0.0053079909443Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +636.14576Potential: -716.49122External: +0.00000XC: -315.70464Entropy (-ST): -0.37387Local: -5.92646-------------------------Free Energy: -402.35042Zero Kelvin: -402.16348Fermi Level: -1.69711Total Charge: -0.000000 electronsDipole Moment: [-37.70650759 -27.18463688 -1.60164665]------------------------------------iter: 19 15:55:33Poisson Solver Converged in 87 IterationsFermi Level Found in 6 IterationsError in Wave Functions: 0.0011842878975Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +602.33859Potential: -683.95559External: +0.00000XC: -316.00738Entropy (-ST): -0.34972Local: -2.74935-------------------------Free Energy: -400.72346Zero Kelvin: -400.54860Fermi Level: -1.94292Total Charge: -0.000000 electronsDipole Moment: [-37.67147536 -27.19821467 -1.34294313]------------------------------------iter: 20 15:56:02Poisson Solver Converged in 76 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0004286885883Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +629.75124Potential: -709.11228External: +0.00000XC: -317.77980Entropy (-ST): -0.35058Local: -2.99778-------------------------Free Energy: -400.48921Zero Kelvin: -400.31391Fermi Level: -1.95921Total Charge: -0.000000 electronsDipole Moment: [-37.64314693 -27.19159232 -1.33214602]------------------------------------iter: 21 15:56:32Poisson Solver Converged in 95 IterationsFermi Level Found in 7 IterationsError in Wave Functions: 0.0003295450430Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +547.48593Potential: -632.25357External: +0.00000XC: -314.80162Entropy (-ST): -0.34895Local: +0.25729-------------------------Free Energy: -399.66093Zero Kelvin: -399.48645Fermi Level: -2.33926Total Charge: -0.000000 electronsDipole Moment: [-37.64727671 -27.21634909 -0.94367097]------------------------------------iter: 22 15:57:04Poisson Solver Converged in 109 IterationsFermi Level Found in 10 IterationsError in Wave Functions: 0.0090674086489Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +382.22322Potential: -479.82203External: +0.00000XC: -311.99917Entropy (-ST): -0.40899Local: +10.67271-------------------------Free Energy: -399.33426Zero Kelvin: -399.12976Fermi Level: -1.64672Total Charge: -0.000000 electronsDipole Moment: [-37.54407472 -27.28412375 -0.18829925]------------------------------------iter: 23 15:57:36Poisson Solver Converged in 110 IterationsFermi Level Found in 10 IterationsError in Wave Functions: 0.0017206760887Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +482.80870Potential: -571.90104External: +0.00000XC: -315.40036Entropy (-ST): -0.31630Local: +6.54900-------------------------Free Energy: -398.26002Zero Kelvin: -398.10186Fermi Level: -2.31274Total Charge: -0.000000 electronsDipole Moment: [-37.56150471 -27.25826784 -0.96149051]------------------------------------iter: 24 15:58:08Poisson Solver Converged in 105 IterationsFermi Level Found in 4 IterationsError in Wave Functions: 0.0018559338543Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +449.59340Potential: -541.64631External: +0.00000XC: -314.96649Entropy (-ST): -0.43278Local: +8.67499-------------------------Free Energy: -398.77718Zero Kelvin: -398.56079Fermi Level: -2.22777Total Charge: -0.000000 electronsDipole Moment: [-37.53248358 -27.26420451 -0.38030168]------------------------------------iter: 25 15:58:39Poisson Solver Converged in 97 IterationsFermi Level Found in 4 IterationsError in Wave Functions: 0.0012217843216Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +514.51846Potential: -601.40228External: +0.00000XC: -317.35997Entropy (-ST): -0.32078Local: +5.97871-------------------------Free Energy: -398.58587Zero Kelvin: -398.42547Fermi Level: -2.30833Total Charge: -0.000000 electronsDipole Moment: [-37.54968662 -27.24780888 -0.81050401]------------------------------------iter: 26 15:59:07Poisson Solver Converged in 78 IterationsFermi Level Found in 5 IterationsError in Wave Functions: 0.0008457008876Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +481.50475Potential: -570.57412External: +0.00000XC: -316.86717Entropy (-ST): -0.45489Local: +8.02156-------------------------Free Energy: -398.36987Zero Kelvin: -398.14243Fermi Level: -2.52826Total Charge: -0.000000 electronsDipole Moment: [-37.5256885 -27.25624901 -0.7088292 ]------------------------------------iter: 27 15:59:34Poisson Solver Converged in 54 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0004081853473Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +473.13955Potential: -562.68520External: +0.00000XC: -316.70707Entropy (-ST): -0.49010Local: +8.25993-------------------------Free Energy: -398.48289Zero Kelvin: -398.23783Fermi Level: -2.54209Total Charge: -0.000000 electronsDipole Moment: [-37.53034649 -27.25484683 -0.68355118]------------------------------------iter: 28 16:00:01Poisson Solver Converged in 55 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0003090400529Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +472.27897Potential: -561.67905External: +0.00000XC: -316.73805Entropy (-ST): -0.45838Local: +8.07420-------------------------Free Energy: -398.52231Zero Kelvin: -398.29312Fermi Level: -2.53618Total Charge: -0.000000 electronsDipole Moment: [-37.53867259 -27.25092173 -0.7397153 ]------------------------------------iter: 29 16:00:26Poisson Solver Converged in 44 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0002119764342Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +474.30983Potential: -563.14693External: +0.00000XC: -316.85557Entropy (-ST): -0.44067Local: +7.64322-------------------------Free Energy: -398.49012Zero Kelvin: -398.26978Fermi Level: -2.52927Total Charge: -0.000000 electronsDipole Moment: [-37.55330926 -27.24682863 -0.71212676]------------------------------------iter: 30 16:00:53Poisson Solver Converged in 56 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0001912358540Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +461.28021Potential: -550.55157External: +0.00000XC: -316.88590Entropy (-ST): -0.48318Local: +8.15040-------------------------Free Energy: -398.49005Zero Kelvin: -398.24846Fermi Level: -2.52234Total Charge: -0.000000 electronsDipole Moment: [-37.55588131 -27.24292751 -0.68858108]------------------------------------iter: 31 16:01:19Poisson Solver Converged in 46 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000991490014Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +459.42281Potential: -548.67581External: +0.00000XC: -316.95711Entropy (-ST): -0.44209Local: +8.15839-------------------------Free Energy: -398.49380Zero Kelvin: -398.27275Fermi Level: -2.51125Total Charge: -0.000000 electronsDipole Moment: [-37.56095616 -27.24209258 -0.73316749]------------------------------------iter: 32 16:01:41Poisson Solver Converged in 16 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000374696631Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +455.46505Potential: -545.15900External: +0.00000XC: -316.84733Entropy (-ST): -0.44772Local: +8.49263-------------------------Free Energy: -398.49637Zero Kelvin: -398.27251Fermi Level: -2.51568Total Charge: -0.000000 electronsDipole Moment: [-37.55619517 -27.24561797 -0.72568488]------------------------------------iter: 33 16:02:07Poisson Solver Converged in 39 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0001722074747Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +438.21046Potential: -529.54570External: +0.00000XC: -316.33710Entropy (-ST): -0.44877Local: +9.62862-------------------------Free Energy: -398.49248Zero Kelvin: -398.26810Fermi Level: -2.51320Total Charge: -0.000000 electronsDipole Moment: [-37.5476976 -27.25728698 -0.73548053]------------------------------------iter: 34 16:02:30Poisson Solver Converged in 18 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000225125915Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +423.12288Potential: -515.38556External: +0.00000XC: -316.05194Entropy (-ST): -0.45520Local: +10.26632-------------------------Free Energy: -398.50349Zero Kelvin: -398.27589Fermi Level: -2.50192Total Charge: -0.000000 electronsDipole Moment: [-37.55220132 -27.25937596 -0.72150385]------------------------------------iter: 35 16:02:55Poisson Solver Converged in 40 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000120537085Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +417.14965Potential: -509.90847External: +0.00000XC: -315.85931Entropy (-ST): -0.45085Local: +10.55722-------------------------Free Energy: -398.51176Zero Kelvin: -398.28633Fermi Level: -2.49884Total Charge: -0.000000 electronsDipole Moment: [-37.55194027 -27.26135024 -0.75097706]------------------------------------iter: 36 16:03:17Poisson Solver Converged in 10 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000805521015Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +413.79521Potential: -506.50369External: +0.00000XC: -315.86465Entropy (-ST): -0.43873Local: +10.51057-------------------------Free Energy: -398.50130Zero Kelvin: -398.28193Fermi Level: -2.49034Total Charge: -0.000000 electronsDipole Moment: [-37.5611754 -27.25808156 -0.75337615]------------------------------------iter: 37 16:03:40Poisson Solver Converged in 17 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000113531394Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +408.04636Potential: -501.28058External: +0.00000XC: -315.68158Entropy (-ST): -0.44689Local: +10.86091-------------------------Free Energy: -398.50178Zero Kelvin: -398.27834Fermi Level: -2.49591Total Charge: -0.000000 electronsDipole Moment: [-37.55933167 -27.26136235 -0.7385899 ]------------------------------------iter: 38 16:04:03Poisson Solver Converged in 20 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000090036118Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +408.14155Potential: -501.50574External: +0.00000XC: -315.56988Entropy (-ST): -0.44921Local: +10.88174-------------------------Free Energy: -398.50153Zero Kelvin: -398.27693Fermi Level: -2.50139Total Charge: -0.000000 electronsDipole Moment: [-37.55910495 -27.26285021 -0.73469971]------------------------------------iter: 39 16:04:25Poisson Solver Converged in 5 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000025619930Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +405.53690Potential: -499.11035External: +0.00000XC: -315.43164Entropy (-ST): -0.44727Local: +10.94751-------------------------Free Energy: -398.50485Zero Kelvin: -398.28121Fermi Level: -2.49928Total Charge: -0.000000 electronsDipole Moment: [-37.56210931 -27.26309414 -0.73979652]------------------------------------iter: 40 16:04:47Poisson Solver Converged in 12 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000026005564Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.36734Potential: -496.22556External: +0.00000XC: -315.24111Entropy (-ST): -0.44477Local: +11.03642-------------------------Free Energy: -398.50768Zero Kelvin: -398.28529Fermi Level: -2.49741Total Charge: -0.000000 electronsDipole Moment: [-37.56549563 -27.26362274 -0.74583285]------------------------------------iter: 41 16:05:09Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000010048330Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.15160Potential: -496.04415External: +0.00000XC: -315.21871Entropy (-ST): -0.44480Local: +11.04887-------------------------Free Energy: -398.50719Zero Kelvin: -398.28479Fermi Level: -2.49840Total Charge: -0.000000 electronsDipole Moment: [-37.56558399 -27.26384244 -0.74427105]------------------------------------iter: 42 16:05:31Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000018893216Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.47783Potential: -496.34395External: +0.00000XC: -315.23070Entropy (-ST): -0.44477Local: +11.03443-------------------------Free Energy: -398.50716Zero Kelvin: -398.28478Fermi Level: -2.49855Total Charge: -0.000000 electronsDipole Moment: [-37.56545034 -27.2637368 -0.74377901]------------------------------------iter: 43 16:05:52Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000003662613Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.00741Potential: -495.88806External: +0.00000XC: -315.24314Entropy (-ST): -0.44445Local: +11.06202-------------------------Free Energy: -398.50622Zero Kelvin: -398.28400Fermi Level: -2.49839Total Charge: -0.000000 electronsDipole Moment: [-37.56518337 -27.26378052 -0.74354392]------------------------------------iter: 44 16:06:14Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000003534435Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.95903Potential: -496.76874External: +0.00000XC: -315.28343Entropy (-ST): -0.44486Local: +11.03234-------------------------Free Energy: -398.50567Zero Kelvin: -398.28323Fermi Level: -2.49918Total Charge: -0.000000 electronsDipole Moment: [-37.56441078 -27.26367358 -0.74218997]------------------------------------iter: 45 16:06:36Poisson Solver Converged in 7 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000002196452Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.90681Potential: -495.79100External: +0.00000XC: -315.26159Entropy (-ST): -0.44590Local: +11.08776-------------------------Free Energy: -398.50392Zero Kelvin: -398.28097Fermi Level: -2.50013Total Charge: -0.000000 electronsDipole Moment: [-37.56431929 -27.2639915 -0.7371044 ]------------------------------------iter: 46 16:06:57Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000005714032Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +399.68164Potential: -493.79696External: +0.00000XC: -315.09240Entropy (-ST): -0.44479Local: +11.14524-------------------------Free Energy: -398.50727Zero Kelvin: -398.28487Fermi Level: -2.49958Total Charge: -0.000000 electronsDipole Moment: [-37.56727581 -27.26451548 -0.74167996]------------------------------------iter: 47 16:07:19Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000001890636Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +399.35329Potential: -493.52538External: +0.00000XC: -315.03936Entropy (-ST): -0.44457Local: +11.14836-------------------------Free Energy: -398.50766Zero Kelvin: -398.28537Fermi Level: -2.49975Total Charge: -0.000000 electronsDipole Moment: [-37.56822409 -27.26464999 -0.74223176]------------------------------------iter: 48 16:07:41Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000001900264Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +399.65423Potential: -493.82136External: +0.00000XC: -315.04378Entropy (-ST): -0.44447Local: +11.15030-------------------------Free Energy: -398.50508Zero Kelvin: -398.28284Fermi Level: -2.50054Total Charge: -0.000000 electronsDipole Moment: [-37.56798318 -27.26471443 -0.74100056]------------------------------------iter: 49 16:08:02Poisson Solver Converged in 5 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000004445081Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.51949Potential: -495.55038External: +0.00000XC: -315.12589Entropy (-ST): -0.44518Local: +11.09814-------------------------Free Energy: -398.50382Zero Kelvin: -398.28123Fermi Level: -2.50085Total Charge: -0.000000 electronsDipole Moment: [-37.56655604 -27.26430517 -0.73862569]------------------------------------iter: 50 16:08:25Poisson Solver Converged in 14 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000006227168Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +400.83261Potential: -494.93671External: +0.00000XC: -315.06626Entropy (-ST): -0.44306Local: +11.10415-------------------------Free Energy: -398.50926Zero Kelvin: -398.28773Fermi Level: -2.49807Total Charge: 0.000000 electronsDipole Moment: [-37.56799477 -27.26416286 -0.74802726]------------------------------------iter: 51 16:08:47Poisson Solver Converged in 9 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000004715102Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.59708Potential: -495.62655External: +0.00000XC: -315.13184Entropy (-ST): -0.44414Local: +11.10169-------------------------Free Energy: -398.50375Zero Kelvin: -398.28168Fermi Level: -2.50040Total Charge: 0.000000 electronsDipole Moment: [-37.56654116 -27.26416777 -0.74022722]------------------------------------iter: 52 16:09:09Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000693329Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.65140Potential: -495.67350External: +0.00000XC: -315.13977Entropy (-ST): -0.44455Local: +11.10255-------------------------Free Energy: -398.50388Zero Kelvin: -398.28160Fermi Level: -2.50044Total Charge: 0.000000 electronsDipole Moment: [-37.56639659 -27.26413031 -0.73859818]------------------------------------iter: 53 16:09:30Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000401569Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.54972Potential: -495.57781External: +0.00000XC: -315.13803Entropy (-ST): -0.44470Local: +11.10670-------------------------Free Energy: -398.50414Zero Kelvin: -398.28179Fermi Level: -2.50040Total Charge: -0.000000 electronsDipole Moment: [-37.56644508 -27.26413638 -0.73843111]------------------------------------iter: 54 16:09:52Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000333817Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.29862Potential: -495.34414External: +0.00000XC: -315.13247Entropy (-ST): -0.44461Local: +11.11750-------------------------Free Energy: -398.50510Zero Kelvin: -398.28279Fermi Level: -2.49994Total Charge: -0.000000 electronsDipole Moment: [-37.56663155 -27.26412193 -0.7400441 ]------------------------------------iter: 55 16:10:13Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000236104Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.31570Potential: -495.35687External: +0.00000XC: -315.14559Entropy (-ST): -0.44457Local: +11.12556-------------------------Free Energy: -398.50577Zero Kelvin: -398.28349Fermi Level: -2.49936Total Charge: -0.000000 electronsDipole Moment: [-37.56652539 -27.26402982 -0.74133324]------------------------------------iter: 56 16:10:35Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000104643Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.44480Potential: -495.47365External: +0.00000XC: -315.15721Entropy (-ST): -0.44445Local: +11.12514-------------------------Free Energy: -398.50537Zero Kelvin: -398.28315Fermi Level: -2.49932Total Charge: -0.000000 electronsDipole Moment: [-37.56642271 -27.26401382 -0.74182664]------------------------------------iter: 57 16:10:56Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000238268Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.92093Potential: -495.90880External: +0.00000XC: -315.19186Entropy (-ST): -0.44442Local: +11.11932-------------------------Free Energy: -398.50483Zero Kelvin: -398.28262Fermi Level: -2.49936Total Charge: -0.000000 electronsDipole Moment: [-37.5659891 -27.2639311 -0.74127466]------------------------------------iter: 58 16:11:18Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000061927Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.91143Potential: -495.90064External: +0.00000XC: -315.19202Entropy (-ST): -0.44444Local: +11.12035-------------------------Free Energy: -398.50533Zero Kelvin: -398.28311Fermi Level: -2.49912Total Charge: -0.000000 electronsDipole Moment: [-37.56598872 -27.2639064 -0.74140905]------------------------------------iter: 59 16:11:39Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000064838Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.78609Potential: -495.78450External: +0.00000XC: -315.18749Entropy (-ST): -0.44433Local: +11.12457-------------------------Free Energy: -398.50566Zero Kelvin: -398.28350Fermi Level: -2.49895Total Charge: -0.000000 electronsDipole Moment: [-37.56607029 -27.26391616 -0.74192121]------------------------------------iter: 60 16:12:01Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000052752Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.92302Potential: -495.91465External: +0.00000XC: -315.18603Entropy (-ST): -0.44424Local: +11.11582-------------------------Free Energy: -398.50609Zero Kelvin: -398.28397Fermi Level: -2.49898Total Charge: -0.000000 electronsDipole Moment: [-37.56610369 -27.26393316 -0.74208835]------------------------------------iter: 61 16:12:22Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000068928Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.85165Potential: -495.85115External: +0.00000XC: -315.17815Entropy (-ST): -0.44438Local: +11.11518-------------------------Free Energy: -398.50685Zero Kelvin: -398.28466Fermi Level: -2.49865Total Charge: -0.000000 electronsDipole Moment: [-37.5661955 -27.26391611 -0.74196586]------------------------------------iter: 62 16:12:44Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000027720Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.88041Potential: -495.87488External: +0.00000XC: -315.18337Entropy (-ST): -0.44443Local: +11.11617-------------------------Free Energy: -398.50609Zero Kelvin: -398.28388Fermi Level: -2.49875Total Charge: -0.000000 electronsDipole Moment: [-37.56612655 -27.26392064 -0.74154563]------------------------------------iter: 63 16:13:05Poisson Solver Converged in 1 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000013935Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.91509Potential: -495.90698External: +0.00000XC: -315.18466Entropy (-ST): -0.44443Local: +11.11478-------------------------Free Energy: -398.50618Zero Kelvin: -398.28397Fermi Level: -2.49876Total Charge: -0.000000 electronsDipole Moment: [-37.56611972 -27.26391734 -0.74151439]------------------------------------iter: 64 16:13:27Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000030295Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.97260Potential: -495.95985External: +0.00000XC: -315.18689Entropy (-ST): -0.44434Local: +11.11225-------------------------Free Energy: -398.50624Zero Kelvin: -398.28406Fermi Level: -2.49869Total Charge: -0.000000 electronsDipole Moment: [-37.56613403 -27.26390445 -0.7419741 ]------------------------------------iter: 65 16:13:48Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000025009Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.01829Potential: -495.99886External: +0.00000XC: -315.19287Entropy (-ST): -0.44428Local: +11.11216-------------------------Free Energy: -398.50556Zero Kelvin: -398.28342Fermi Level: -2.49886Total Charge: -0.000000 electronsDipole Moment: [-37.56606868 -27.2639079 -0.74149966]------------------------------------iter: 66 16:14:10Poisson Solver Converged in 1 IterationsFermi Level Found in 1 IterationsError in Wave Functions: 0.0000000008184Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.02072Potential: -496.00151External: +0.00000XC: -315.19264Entropy (-ST): -0.44426Local: +11.11198-------------------------Free Energy: -398.50571Zero Kelvin: -398.28358Fermi Level: -2.49887Total Charge: -0.000000 electronsDipole Moment: [-37.56607051 -27.26390786 -0.74154144]------------------------------------Converged After 66 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.02072Potential: -496.00151External: +0.00000XC: -315.19264Entropy (-ST): -0.44426Local: +11.11198-------------------------Free Energy: -398.50571Zero Kelvin: -398.28358Fermi Level: -2.49887Total Charge: -0.000000 electronsDipole Moment: [-37.56607051 -27.26390786 -0.74154144]Forces in eV/Ang: 0 Ti 0.00000 0.00000 -0.01954 1 Ti 0.00000 -0.01974 -2.68226 2 O 0.00000 0.00000 1.67019 3 O 0.00000 0.00000 0.91383 4 O 1.56701 0.00021 -0.97646 5 O -1.56701 0.00021 -0.97646 6 Ti 0.00000 0.00000 3.36964 7 Ti 0.00000 -0.01257 2.23323 8 O 0.00000 0.00000 -2.18513 9 O 0.00000 0.00000 -0.87014 10 O -0.06326 0.06742 -0.10747 11 O 0.06326 0.06742 -0.10747 12 Ti 0.00000 0.00000 -0.00260 13 Ti 0.00000 0.01974 -2.68226 14 O 0.00000 0.00000 1.67006 15 O 0.00000 0.00000 0.82846 16 O 1.56701 -0.00021 -0.97646 17 O -1.56701 -0.00021 -0.97646 18 Ti 0.00000 0.00000 3.36474 19 Ti 0.00000 0.01257 2.23323 20 O 0.00000 0.00000 -2.17759 21 O 0.00000 0.00000 -0.90914 22 O -0.06326 -0.06742 -0.10747 23 O 0.06326 -0.06742 -0.10747 24 Ti 0.00000 0.00000 -0.29537 25 Ti 0.00000 -0.01247 0.02152 26 O 0.00000 0.00000 0.01025 27 O 0.00000 0.00000 -0.02368 28 O 0.01158 -0.01442 0.03199 29 O -0.01158 -0.01442 0.03199 30 Ti 0.00000 0.00000 0.03130 31 Ti 0.00000 -0.02377 -0.02854 32 O 0.00000 0.00000 0.04752 33 O 0.00000 0.00000 -0.01969 34 O -0.00797 0.00035 -0.00483 35 O 0.00797 0.00035 -0.00483 36 Ti 0.00000 0.00000 0.50537 37 Ti 0.00000 0.01247 0.02152 38 O 0.00000 0.00000 -0.02691 39 O 0.00000 0.00000 -0.00559 40 O 0.01158 0.01442 0.03199 41 O -0.01158 0.01442 0.03199 42 Ti 0.00000 0.00000 -0.00327 43 Ti 0.00000 0.02377 -0.02854 44 O 0.00000 0.00000 0.05105 45 O 0.00000 0.00000 0.02340 46 O -0.00797 -0.00035 -0.00483 47 O 0.00797 -0.00035 -0.00483 48 O 0.00000 0.00000 -0.03890Positions: 0 Ti 0.0000 0.0000 21.9650 1 Ti 0.0000 -1.4855 11.2884 2 O 0.0000 0.0000 10.0000 3 O 0.0000 0.0000 12.5768 4 O 2.0152 -1.4855 11.2884 5 O -2.0152 -1.4855 11.2884 6 Ti 3.3035 0.0000 11.2884 7 Ti 3.3035 -1.4855 14.5919 8 O 3.3035 0.0000 13.3035 9 O 3.3035 0.0000 15.8803 10 O 5.3187 -1.4855 14.5919 11 O 1.2884 -1.4855 14.5919 12 Ti 0.0000 2.9711 21.0774 13 Ti 0.0000 1.4856 11.2884 14 O 0.0000 2.9711 10.0000 15 O 0.0000 2.9711 12.5768 16 O 2.0152 1.4856 11.2884 17 O -2.0152 1.4856 11.2884 18 Ti 3.3035 2.9711 11.2884 19 Ti 3.3035 1.4856 14.5919 20 O 3.3035 2.9711 13.3035 21 O 3.3035 2.9711 15.8803 22 O 5.3187 1.4856 14.5919 23 O 1.2884 1.4856 14.5919 24 Ti 0.0000 0.0000 14.5919 25 Ti 0.0000 -1.4303 17.9084 26 O 0.0000 0.0000 16.5852 27 O 0.0000 0.0000 19.1119 28 O 2.0106 -1.4887 17.9682 29 O -2.0106 -1.4887 17.9682 30 Ti 3.3035 0.0000 18.1714 31 Ti 3.3035 -1.4848 21.5656 32 O 3.3035 0.0000 20.0147 33 O 3.3035 0.0000 22.6315 34 O 5.3400 -1.5457 21.5070 35 O 1.2670 -1.5457 21.5070 36 Ti 0.0000 2.9711 14.5919 37 Ti 0.0000 1.4303 17.9084 38 O 0.0000 2.9711 16.5951 39 O 0.0000 2.9711 19.2352 40 O 2.0106 1.4887 17.9682 41 O -2.0106 1.4887 17.9682 42 Ti 3.3035 2.9711 18.1643 43 Ti 3.3035 1.4848 21.5656 44 O 3.3035 2.9711 20.0093 45 O 3.3035 2.9711 22.6491 46 O 5.3400 1.5457 21.5070 47 O 1.2670 1.5457 21.5070 48 O 0.0000 -0.0000 23.6408 .---------------. /| | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | OTi | O | O O | | TiO OTi O | Ti | O | | O | | | Ti O O | O | Ti | |Ti | O O | | O | TiO | | | O Ti O | O Ti| O | | O Ti O | Ti | O | | OTi O O | | | O Ti | OTi | O O | | O | Ti | | | | O | | | | | | | | | | | | | | | | | | | | | | | | .---------------. | / / | / / |/ / *---------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.607064 0.000000 0.000000 32 0.2065 2. axis: yes 0.000000 5.942200 0.000000 28 0.2122 3. axis: yes 0.000000 0.000000 32.487352 164 0.1981O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /afs/slac/g/suncat/vol1/gpawv5/gpaw-setups-0.6.6300/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 0.741Using partial waves for O as LCAO basisTi-setup: name : Titanium id : ea5907ad4b941a9fd135a11a6e7aa044 Z : 22 valence: 12 core : 10 charge : 0.0 file : /afs/slac/g/suncat/vol1/gpawv5/gpaw-setups-0.6.6300/Ti.RPBE.gz cutoffs: 1.22(comp), 2.23(filt), 1.02(core), lmax=2 valence states: energy radius 3s(2) -62.726 1.270 4s(2) -4.420 1.270 3p(6) -38.898 1.058 3d(2) -4.207 1.058 *p -11.687 1.058 *d 23.004 1.058Using partial waves for Ti as LCAO basisUsing the RPBE Exchange-Correlation Functional.Spin-Paired CalculationTotal Charge: 0.000000Fermi Temperature: 0.100000Mode: fdEigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil)Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil)Interpolation: 6th OrderReference Energy: -439079.059242Total number of cores used: 24Parallelization over k-points: 4Domain Decomposition: 1 x 1 x 6Diagonalizer layout: Serial LAPACKOrthonormalizer layout: Serial LAPACKSymmetries present: 44 k-points in the Irreducible Part of the Brillouin Zone (total: 16)Linear Mixing Parameter: 0.1Pulay Mixing with 5 Old DensitiesDamping of Long Wave Oscillations: 50Convergence Criteria:Total Energy Change per Atom: 0.001 eV / atomIntegral of Absolute Density Change: 0.001 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation: 215Bands to Converge: Occupied States OnlyNumber of Valence Electrons: 390------------------------------------iter: 1 16:14:44Poisson Solver Converged in 21 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000302222677Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.98151Potential: -495.94671External: +0.00000XC: -315.18496Entropy (-ST): -0.45452Local: +11.09808-------------------------Free Energy: -398.50660Zero Kelvin: -398.27935Fermi Level: -2.50537Total Charge: -0.000000 electronsDipole Moment: [-37.56593844 -27.26389503 -0.7371104 ]------------------------------------iter: 2 16:15:10Poisson Solver Converged in 53 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000073712505Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.92813Potential: -495.95631External: +0.00000XC: -315.18688Entropy (-ST): -0.40749Local: +11.09924-------------------------Free Energy: -398.52331Zero Kelvin: -398.31957Fermi Level: -2.47790Total Charge: -0.000000 electronsDipole Moment: [-37.56750929 -27.26478175 -0.79931746]------------------------------------iter: 3 16:15:36Poisson Solver Converged in 40 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000023736769Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.97891Potential: -495.96849External: +0.00000XC: -315.18859Entropy (-ST): -0.42978Local: +11.09938-------------------------Free Energy: -398.50858Zero Kelvin: -398.29369Fermi Level: -2.49533Total Charge: -0.000000 electronsDipole Moment: [-37.56717424 -27.26471521 -0.75916214]------------------------------------iter: 4 16:16:00Poisson Solver Converged in 27 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000008957009Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.99750Potential: -495.97569External: +0.00000XC: -315.18780Entropy (-ST): -0.44192Local: +11.09982-------------------------Free Energy: -398.50809Zero Kelvin: -398.28713Fermi Level: -2.50053Total Charge: -0.000000 electronsDipole Moment: [-37.566517 -27.26461869 -0.74662566]------------------------------------iter: 5 16:16:21Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000002254498Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.00410Potential: -495.98027External: +0.00000XC: -315.18845Entropy (-ST): -0.44246Local: +11.10021-------------------------Free Energy: -398.50687Zero Kelvin: -398.28564Fermi Level: -2.50118Total Charge: -0.000000 electronsDipole Moment: [-37.56652204 -27.26467921 -0.74515652]------------------------------------iter: 6 16:16:45Poisson Solver Converged in 19 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000019395509Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.02015Potential: -495.99658External: +0.00000XC: -315.19273Entropy (-ST): -0.43805Local: +11.10387-------------------------Free Energy: -398.50333Zero Kelvin: -398.28431Fermi Level: -2.49897Total Charge: -0.000000 electronsDipole Moment: [-37.56679396 -27.26502689 -0.74467709]------------------------------------iter: 7 16:17:07Poisson Solver Converged in 8 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000008930209Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +402.00683Potential: -495.98920External: +0.00000XC: -315.19234Entropy (-ST): -0.43907Local: +11.10611-------------------------Free Energy: -398.50767Zero Kelvin: -398.28814Fermi Level: -2.49543Total Charge: -0.000000 electronsDipole Moment: [-37.56625964 -27.26481704 -0.74697893]------------------------------------iter: 8 16:17:29Poisson Solver Converged in 6 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000003535789Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.99148Potential: -495.97377External: +0.00000XC: -315.19134Entropy (-ST): -0.44144Local: +11.10670-------------------------Free Energy: -398.50838Zero Kelvin: -398.28766Fermi Level: -2.49545Total Charge: -0.000000 electronsDipole Moment: [-37.56603004 -27.26456126 -0.74164374]------------------------------------iter: 9 16:17:52Poisson Solver Converged in 25 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000008890143Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96750Potential: -495.94060External: +0.00000XC: -315.18908Entropy (-ST): -0.45141Local: +11.10630-------------------------Free Energy: -398.50729Zero Kelvin: -398.28158Fermi Level: -2.50166Total Charge: -0.000000 electronsDipole Moment: [-37.566069 -27.26405472 -0.72896846]------------------------------------iter: 10 16:18:15Poisson Solver Converged in 7 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000001907294Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.97682Potential: -495.95235External: +0.00000XC: -315.19010Entropy (-ST): -0.44857Local: +11.10696-------------------------Free Energy: -398.50724Zero Kelvin: -398.28295Fermi Level: -2.50041Total Charge: -0.000000 electronsDipole Moment: [-37.56612314 -27.26428644 -0.73963174]------------------------------------iter: 11 16:18:37Poisson Solver Converged in 11 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000573866Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.97429Potential: -495.95297External: +0.00000XC: -315.19020Entropy (-ST): -0.44518Local: +11.10711-------------------------Free Energy: -398.50695Zero Kelvin: -398.28436Fermi Level: -2.49895Total Charge: -0.000000 electronsDipole Moment: [-37.56617734 -27.26433689 -0.74443266]------------------------------------iter: 12 16:19:00Poisson Solver Converged in 11 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000002406051Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.94560Potential: -495.92901External: +0.00000XC: -315.18848Entropy (-ST): -0.44215Local: +11.10760-------------------------Free Energy: -398.50645Zero Kelvin: -398.28537Fermi Level: -2.49824Total Charge: -0.000000 electronsDipole Moment: [-37.5663369 -27.26405618 -0.74896873]------------------------------------iter: 13 16:19:22Poisson Solver Converged in 9 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000316782Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.94424Potential: -495.93086External: +0.00000XC: -315.18840Entropy (-ST): -0.44008Local: +11.10793-------------------------Free Energy: -398.50717Zero Kelvin: -398.28713Fermi Level: -2.49678Total Charge: -0.000000 electronsDipole Moment: [-37.56631302 -27.26409438 -0.75169596]------------------------------------iter: 14 16:19:44Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000212140Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.94964Potential: -495.93676External: +0.00000XC: -315.18825Entropy (-ST): -0.44031Local: +11.10820-------------------------Free Energy: -398.50748Zero Kelvin: -398.28732Fermi Level: -2.49655Total Charge: -0.000000 electronsDipole Moment: [-37.56624663 -27.26415287 -0.74900413]------------------------------------iter: 15 16:20:05Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000224801Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.95180Potential: -495.93802External: +0.00000XC: -315.18751Entropy (-ST): -0.44210Local: +11.10833-------------------------Free Energy: -398.50750Zero Kelvin: -398.28645Fermi Level: -2.49719Total Charge: -0.000000 electronsDipole Moment: [-37.56617114 -27.26410577 -0.74178362]------------------------------------iter: 16 16:20:28Poisson Solver Converged in 10 IterationsFermi Level Found in 3 IterationsError in Wave Functions: 0.0000000377434Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.95621Potential: -495.93850External: +0.00000XC: -315.18735Entropy (-ST): -0.44511Local: +11.10823-------------------------Free Energy: -398.50652Zero Kelvin: -398.28396Fermi Level: -2.49912Total Charge: 0.000000 electronsDipole Moment: [-37.56616327 -27.26408425 -0.73728173]------------------------------------iter: 17 16:20:50Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000110552Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.95839Potential: -495.94074External: +0.00000XC: -315.18757Entropy (-ST): -0.44487Local: +11.10836-------------------------Free Energy: -398.50643Zero Kelvin: -398.28399Fermi Level: -2.49917Total Charge: -0.000000 electronsDipole Moment: [-37.56619439 -27.26414343 -0.74032254]------------------------------------iter: 18 16:21:11Poisson Solver Converged in 4 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000134701Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.95816Potential: -495.94213External: +0.00000XC: -315.18775Entropy (-ST): -0.44317Local: +11.10864-------------------------Free Energy: -398.50625Zero Kelvin: -398.28467Fermi Level: -2.49875Total Charge: -0.000000 electronsDipole Moment: [-37.56626571 -27.26419222 -0.74666928]------------------------------------iter: 19 16:21:33Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000038000Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96077Potential: -495.94534External: +0.00000XC: -315.18721Entropy (-ST): -0.44341Local: +11.10893-------------------------Free Energy: -398.50626Zero Kelvin: -398.28456Fermi Level: -2.49882Total Charge: -0.000000 electronsDipole Moment: [-37.56621582 -27.26418223 -0.74306958]------------------------------------iter: 20 16:21:55Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000056314Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96438Potential: -495.94859External: +0.00000XC: -315.18684Entropy (-ST): -0.44457Local: +11.10916-------------------------Free Energy: -398.50646Zero Kelvin: -398.28418Fermi Level: -2.49908Total Charge: 0.000000 electronsDipole Moment: [-37.56613796 -27.26417926 -0.73806672]------------------------------------iter: 21 16:22:16Poisson Solver Converged in 3 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000039952Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96694Potential: -495.95113External: +0.00000XC: -315.18665Entropy (-ST): -0.44527Local: +11.10959-------------------------Free Energy: -398.50652Zero Kelvin: -398.28389Fermi Level: -2.49937Total Charge: 0.000000 electronsDipole Moment: [-37.56611938 -27.26418213 -0.73731886]------------------------------------iter: 22 16:22:38Poisson Solver Converged in 2 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000023571Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96609Potential: -495.95029External: +0.00000XC: -315.18680Entropy (-ST): -0.44506Local: +11.10963-------------------------Free Energy: -398.50643Zero Kelvin: -398.28390Fermi Level: -2.49941Total Charge: 0.000000 electronsDipole Moment: [-37.56615907 -27.26419123 -0.74044121]------------------------------------iter: 23 16:22:59Poisson Solver Converged in 1 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000012745Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96533Potential: -495.94937External: +0.00000XC: -315.18683Entropy (-ST): -0.44509Local: +11.10952-------------------------Free Energy: -398.50644Zero Kelvin: -398.28389Fermi Level: -2.49945Total Charge: 0.000000 electronsDipole Moment: [-37.56616758 -27.2641823 -0.74016072]------------------------------------iter: 24 16:23:21Poisson Solver Converged in 1 IterationsFermi Level Found in 2 IterationsError in Wave Functions: 0.0000000008117Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96562Potential: -495.94969External: +0.00000XC: -315.18684Entropy (-ST): -0.44507Local: +11.10957-------------------------Free Energy: -398.50642Zero Kelvin: -398.28388Fermi Level: -2.49946Total Charge: 0.000000 electronsDipole Moment: [-37.56616922 -27.26418952 -0.74064503]------------------------------------Converged After 24 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -439079.05924)-------------------------Kinetic: +401.96562Potential: -495.94969External: +0.00000XC: -315.18684Entropy (-ST): -0.44507Local: +11.10957-------------------------Free Energy: -398.50642Zero Kelvin: -398.28388Fermi Level: -2.49946Total Charge: 0.000000 electronsDipole Moment: [-37.56616922 -27.26418952 -0.74064503]Forces in eV/Ang: 0 Ti 0.00000 0.00000 -0.01960 1 Ti 0.00000 -0.02006 -2.68059 2 O 0.00000 0.00000 1.66669 3 O 0.00000 0.00000 0.91068 4 O 1.56609 0.00011 -0.97670 5 O -1.56609 0.00011 -0.97670 6 Ti 0.00000 0.00000 3.36904 7 Ti 0.00000 -0.01175 2.22941 8 O 0.00000 0.00000 -2.18550 9 O 0.00000 0.00000 -0.87000 10 O -0.06374 0.06794 -0.10917 11 O 0.06374 0.06794 -0.10917 12 Ti 0.00000 0.00000 0.00304 13 Ti 0.00000 0.02006 -2.68059 14 O 0.00000 0.00000 1.66644 15 O 0.00000 0.00000 0.82414 16 O 1.56609 -0.00011 -0.97670 17 O -1.56609 -0.00011 -0.97670 18 Ti 0.00000 0.00000 3.36415 19 Ti 0.00000 0.01175 2.22941 20 O 0.00000 0.00000 -2.17780 21 O 0.00000 0.00000 -0.90810 22 O -0.06374 -0.06794 -0.10917 23 O 0.06374 -0.06794 -0.10917 24 Ti 0.00000 0.00000 -0.29545 25 Ti 0.00000 -0.00499 0.00933 26 O 0.00000 0.00000 0.00790 27 O 0.00000 0.00000 -0.01693 28 O 0.00813 -0.01306 0.02920 29 O -0.00813 -0.01306 0.02920 30 Ti 0.00000 0.00000 0.02803 31 Ti 0.00000 -0.01298 -0.01439 32 O 0.00000 0.00000 0.03309 33 O 0.00000 0.00000 -0.02145 34 O -0.00315 -0.00211 -0.00639 35 O 0.00315 -0.00211 -0.00639 36 Ti 0.00000 0.00000 0.50346 37 Ti 0.00000 0.00499 0.00933 38 O 0.00000 0.00000 -0.01882 39 O 0.00000 0.00000 -0.00650 40 O 0.00813 0.01306 0.02920 41 O -0.00813 0.01306 0.02920 42 Ti 0.00000 0.00000 -0.00025 43 Ti 0.00000 0.01298 -0.01439 44 O 0.00000 0.00000 0.04273 45 O 0.00000 0.00000 0.02099 46 O -0.00315 0.00211 -0.00639 47 O 0.00315 0.00211 -0.00639 48 O 0.00000 0.00000 -0.03514Memory usage: 438.96 MB============================================================Timing: incl. excl.============================================================IO: 0.213 0.213 0.0% |Initialization: 31.136 2.075 0.1% | Hamiltonian: 22.192 0.000 0.0% | Atomic: 0.000 0.000 0.0% | Communicate energies: 4.267 4.267 0.2% | Hartree integrate/restrict: 0.023 0.023 0.0% | Initialize Hamiltonian: 0.003 0.003 0.0% | Poisson: 17.452 17.452 0.8% | XC 3D grid: 0.444 0.444 0.0% | vbar: 0.002 0.002 0.0% | LCAO initialization: 6.791 0.237 0.0% | LCAO eigensolver: 3.011 0.001 0.0% | Atomic Hamiltonian: 0.000 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | Distribute overlap matrix: 2.796 2.796 0.1% | Orbital Layouts: 0.214 0.214 0.0% | Potential matrix: 0.000 0.000 0.0% | LCAO to grid: 0.034 0.034 0.0% | Set positions (LCAO WFS): 3.509 3.102 0.1% | Basic WFS set positions: 0.031 0.031 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.376 0.376 0.0% | Symmetrize density: 0.078 0.078 0.0% |SCF-cycle: 2209.107 1.944 0.1% | Density: 18.433 0.002 0.0% | Atomic density matrices: 5.069 5.069 0.2% | Mix: 1.150 1.150 0.1% | Multipole moments: 1.711 1.711 0.1% | Pseudo density: 10.500 4.892 0.2% | Symmetrize density: 5.608 5.608 0.2% | Hamiltonian: 511.964 0.008 0.0% | Atomic: 0.002 0.002 0.0% | Communicate energies: 184.232 184.232 8.2% |--| Hartree integrate/restrict: 1.086 1.086 0.0% | Poisson: 307.361 307.361 13.6% |----| XC 3D grid: 19.194 19.194 0.9% | vbar: 0.081 0.081 0.0% | IO: 19.573 19.573 0.9% | Orthonormalize: 335.505 0.008 0.0% | Band Layouts: 1.788 0.002 0.0% | Distribute results: 1.255 1.255 0.1% | Inverse Cholesky: 0.531 0.531 0.0% | calc_matrix: 242.763 242.763 10.8% |---| rotate_psi: 90.946 90.946 4.0% |-| RMM-DIIS: 930.120 475.432 21.1% |-------| precondition: 454.688 454.688 20.2% |-------| Subspace diag: 391.568 0.007 0.0% | Band Layouts: 7.439 0.003 0.0% | Diagonalize: 6.127 6.127 0.3% | Distribute results: 1.309 1.309 0.1% | calc_matrix: 205.119 205.119 9.1% |---| rotate_psi: 179.003 179.003 7.9% |--|Other: 14.853 14.853 0.7% |============================================================Total: 2255.308 100.0%============================================================date: Wed Nov 10 16:23:29 2010