___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.2.6974 |___|_| User: mgarcia@a121.dcsc.fysik.dtu.dk Date: Thu Nov 11 04:33:47 2010 Arch: x86_64 Pid: 7806 Dir: /opt/campos-gpaw/0.7.2.6974/1.el5.fys.open64.4.2.3.python2.4.without_ase.openmpi.1.3.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw ase: /opt/campos-ase3/3.4.1.1765/1.el5.fys.python2.4/lib64/python2.4/site-packages/ase version: 3.4.1.1765 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 **NOTE**: please start using occupations=FermiDirac(width). Memory estimate --------------- Calculator 3333.32 MiB Initial overhead 44.00 MiB Density 165.22 MiB Arrays 29.15 MiB Localized functions 98.10 MiB Mixer 11.21 MiB Interpolator 26.76 MiB Hamiltonian 201.17 MiB Arrays 19.06 MiB Restrictor 18.14 MiB XC 3D grid 82.73 MiB Poisson 73.88 MiB vbar 7.37 MiB Wavefunctions 2922.93 MiB Arrays psit_nG 1928.28 MiB Eigensolver 493.28 MiB Projectors 15.24 MiB Overlap op 482.78 MiB Kinetic operator 3.35 MiB Positions: 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 0.1981 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 Using partial waves for O as LCAO basis Ti-setup: name : Titanium id : ea5907ad4b941a9fd135a11a6e7aa044 Z : 22 valence: 12 core : 10 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/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 1.058 Using partial waves for Ti as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -439079.059242 Total number of cores used: 1 Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 4 4 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 215 Bands to Converge: Occupied States Only Number of Valence Electrons: 390 ------------------------------------ iter: 1 4:39:47 Poisson Solver Converged in 154 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 1.5594577032837 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +6124.73339 Potential: -6415.54414 External: +0.00000 XC: -668.30597 Entropy (-ST): -0.37507 Local: -97.20690 ------------------------- Free Energy: -1056.69869 Zero Kelvin: -1056.51115 Fermi Level: -5.28880 Total Charge: -0.000000 electrons Dipole Moment: [-34.73888219 -26.29758222 1.55034043] ------------------------------------ iter: 2 4:42:57 Poisson Solver Converged in 0 Iterations Fermi Level Found in 5 Iterations Error in Wave Functions: 0.1404356904663 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +6048.22698 Potential: -6415.54414 External: +0.00000 XC: -668.30597 Entropy (-ST): -0.40387 Local: -97.20690 ------------------------- Free Energy: -1133.23390 Zero Kelvin: -1133.03196 Fermi Level: -5.47605 Total Charge: -0.000000 electrons Dipole Moment: [-34.73888219 -26.29758222 1.55034043] ------------------------------------ iter: 3 4:46:06 Poisson Solver Converged in 0 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0401456985814 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +6041.45009 Potential: -6415.54414 External: +0.00000 XC: -668.30597 Entropy (-ST): -0.40380 Local: -97.20690 ------------------------- Free Energy: -1140.01072 Zero Kelvin: -1139.80882 Fermi Level: -5.48535 Total Charge: -0.000000 electrons Dipole Moment: [-34.73888219 -26.29758222 1.55034043] ------------------------------------ iter: 4 4:50:00 Poisson Solver Converged in 134 Iterations Fermi Level Found in 13 Iterations Error in Wave Functions: 0.1691187626353 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +5687.50174 Potential: -5780.92521 External: +0.00000 XC: -640.76684 Entropy (-ST): -0.48967 Local: -88.28546 ------------------------- Free Energy: -822.96543 Zero Kelvin: -822.72060 Fermi Level: -4.55978 Total Charge: -0.000000 electrons Dipole Moment: [-35.0299417 -26.12012145 -0.70324165] ------------------------------------ iter: 5 4:53:51 Poisson Solver Converged in 124 Iterations Fermi Level Found in 61 Iterations Error in Wave Functions: 1.5848019701456 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +3890.06950 Potential: -3426.19573 External: +0.00000 XC: -557.41019 Entropy (-ST): -0.42725 Local: -59.35292 ------------------------- Free Energy: -153.31659 Zero Kelvin: -153.10296 Fermi Level: 1.18204 Total Charge: -0.000000 electrons Dipole Moment: [-36.30183663 -25.89328179 -0.17901375] ------------------------------------ iter: 6 4:57:43 Poisson Solver Converged in 131 Iterations Fermi Level Found in 5 Iterations Error in Wave Functions: 0.3489853871975 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +3153.06926 Potential: -2882.75311 External: +0.00000 XC: -526.00687 Entropy (-ST): -0.23552 Local: -52.86246 ------------------------- Free Energy: -308.78870 Zero Kelvin: -308.67094 Fermi Level: 0.95602 Total Charge: -0.000000 electrons Dipole Moment: [-36.65569904 -25.98719113 -2.14138385] ------------------------------------ iter: 7 5:01:32 Poisson Solver Converged in 115 Iterations Fermi Level Found in 22 Iterations Error in Wave Functions: 0.1192514840990 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +3296.51801 Potential: -3111.76909 External: +0.00000 XC: -517.76136 Entropy (-ST): -0.26622 Local: -55.17533 ------------------------- Free Energy: -388.45399 Zero Kelvin: -388.32088 Fermi Level: -0.93783 Total Charge: -0.000000 electrons Dipole Moment: [-36.53205953 -26.12410186 -1.11864878] ------------------------------------ iter: 8 5:05:14 Poisson Solver Converged in 94 Iterations Fermi Level Found in 10 Iterations Error in Wave Functions: 0.0624807840108 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +3311.76811 Potential: -3158.09988 External: +0.00000 XC: -503.17877 Entropy (-ST): -0.29780 Local: -54.96342 ------------------------- Free Energy: -404.77177 Zero Kelvin: -404.62286 Fermi Level: -1.69896 Total Charge: -0.000000 electrons Dipole Moment: [-36.50090413 -26.25380577 -1.05184133] ------------------------------------ iter: 9 5:08:58 Poisson Solver Converged in 99 Iterations Fermi Level Found in 7 Iterations Error in Wave Functions: 0.0124822088580 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +3173.52556 Potential: -3038.06824 External: +0.00000 XC: -489.79320 Entropy (-ST): -0.47434 Local: -52.96398 ------------------------- Free Energy: -407.77420 Zero Kelvin: -407.53703 Fermi Level: -2.09645 Total Charge: -0.000000 electrons Dipole Moment: [-36.5804837 -26.3288173 -0.57506573] ------------------------------------ iter: 10 5:12:47 Poisson Solver Converged in 117 Iterations Fermi Level Found in 6 Iterations Error in Wave Functions: 0.0254318808244 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +2572.38756 Potential: -2507.56605 External: +0.00000 XC: -431.09291 Entropy (-ST): -0.32463 Local: -43.84668 ------------------------- Free Energy: -410.44270 Zero Kelvin: -410.28039 Fermi Level: -1.77486 Total Charge: -0.000000 electrons Dipole Moment: [-36.91508148 -26.658575 -1.5083931 ] ------------------------------------ iter: 11 5:16:28 Poisson Solver Converged in 90 Iterations Fermi Level Found in 4 Iterations Error in Wave Functions: 0.0216442964079 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +2125.33899 Potential: -2081.00003 External: +0.00000 XC: -405.66285 Entropy (-ST): -0.36064 Local: -37.03779 ------------------------- Free Energy: -398.72231 Zero Kelvin: -398.54199 Fermi Level: -1.85937 Total Charge: -0.000000 electrons Dipole Moment: [-37.11883722 -26.73078552 -1.3408666 ] ------------------------------------ iter: 12 5:20:10 Poisson Solver Converged in 89 Iterations Fermi Level Found in 6 Iterations Error in Wave Functions: 0.0896771548199 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +898.52792 Potential: -941.65287 External: +0.00000 XC: -328.72992 Entropy (-ST): -0.41500 Local: -16.90529 ------------------------- Free Energy: -389.17516 Zero Kelvin: -388.96766 Fermi Level: -1.47754 Total Charge: -0.000000 electrons Dipole Moment: [-37.70498262 -27.05609567 -1.75121054] ------------------------------------ iter: 13 5:23:54 Poisson Solver Converged in 101 Iterations Fermi Level Found in 8 Iterations Error in Wave Functions: 0.0178742134941 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +726.61521 Potential: -795.10810 External: +0.00000 XC: -314.52020 Entropy (-ST): -0.30260 Local: -12.82970 ------------------------- Free Energy: -396.14539 Zero Kelvin: -395.99409 Fermi Level: -1.98468 Total Charge: -0.000000 electrons Dipole Moment: [-37.77572578 -27.15216929 -1.21868428] ------------------------------------ iter: 14 5:27:38 Poisson Solver Converged in 99 Iterations Fermi Level Found in 9 Iterations Error in Wave Functions: 0.0096052079036 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +857.34758 Potential: -916.23931 External: +0.00000 XC: -324.53569 Entropy (-ST): -0.35922 Local: -13.83996 ------------------------- Free Energy: -397.62660 Zero Kelvin: -397.44699 Fermi Level: -2.51849 Total Charge: -0.000000 electrons Dipole Moment: [-37.66703585 -27.11161447 -0.85890781] ------------------------------------ iter: 15 5:31:20 Poisson Solver Converged in 91 Iterations Fermi Level Found in 4 Iterations Error in Wave Functions: 0.0056049324022 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +898.56230 Potential: -955.56225 External: +0.00000 XC: -328.24236 Entropy (-ST): -0.45894 Local: -12.48348 ------------------------- Free Energy: -398.18472 Zero Kelvin: -397.95525 Fermi Level: -2.56373 Total Charge: -0.000000 electrons Dipole Moment: [-37.59018771 -27.1117146 -0.49965497] ------------------------------------ iter: 16 5:35:07 Poisson Solver Converged in 111 Iterations Fermi Level Found in 8 Iterations Error in Wave Functions: 0.0048724281288 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +797.60781 Potential: -862.81926 External: +0.00000 XC: -322.94706 Entropy (-ST): -0.36144 Local: -11.35891 ------------------------- Free Energy: -399.87884 Zero Kelvin: -399.69812 Fermi Level: -2.02016 Total Charge: -0.000000 electrons Dipole Moment: [-37.6673683 -27.13207507 -1.31068627] ------------------------------------ iter: 17 5:38:35 Poisson Solver Converged in 40 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0022656938167 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +814.97031 Potential: -879.39145 External: +0.00000 XC: -323.92933 Entropy (-ST): -0.35893 Local: -11.85128 ------------------------- Free Energy: -400.56068 Zero Kelvin: -400.38122 Fermi Level: -2.04484 Total Charge: -0.000000 electrons Dipole Moment: [-37.66125323 -27.12556422 -1.28423745] ------------------------------------ iter: 18 5:42:18 Poisson Solver Converged in 97 Iterations Fermi Level Found in 6 Iterations Error in Wave Functions: 0.0053079909450 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +636.14576 Potential: -716.49122 External: +0.00000 XC: -315.70464 Entropy (-ST): -0.37387 Local: -5.92646 ------------------------- Free Energy: -402.35042 Zero Kelvin: -402.16348 Fermi Level: -1.69711 Total Charge: -0.000000 electrons Dipole Moment: [-37.70650759 -27.18463688 -1.60164665] ------------------------------------ iter: 19 5:45:59 Poisson Solver Converged in 87 Iterations Fermi Level Found in 6 Iterations Error in Wave Functions: 0.0011842878976 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +602.33859 Potential: -683.95559 External: +0.00000 XC: -316.00738 Entropy (-ST): -0.34972 Local: -2.74935 ------------------------- Free Energy: -400.72346 Zero Kelvin: -400.54860 Fermi Level: -1.94292 Total Charge: -0.000000 electrons Dipole Moment: [-37.67147536 -27.19821467 -1.34294313] ------------------------------------ iter: 20 5:49:37 Poisson Solver Converged in 76 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0004286885883 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +629.75124 Potential: -709.11228 External: +0.00000 XC: -317.77980 Entropy (-ST): -0.35058 Local: -2.99778 ------------------------- Free Energy: -400.48921 Zero Kelvin: -400.31391 Fermi Level: -1.95921 Total Charge: -0.000000 electrons Dipole Moment: [-37.64314693 -27.19159232 -1.33214602] ------------------------------------ iter: 21 5:53:20 Poisson Solver Converged in 95 Iterations Fermi Level Found in 7 Iterations Error in Wave Functions: 0.0003295450431 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +547.48593 Potential: -632.25357 External: +0.00000 XC: -314.80162 Entropy (-ST): -0.34895 Local: +0.25729 ------------------------- Free Energy: -399.66093 Zero Kelvin: -399.48645 Fermi Level: -2.33926 Total Charge: -0.000000 electrons Dipole Moment: [-37.64727671 -27.21634909 -0.94367097] ------------------------------------ iter: 22 5:57:07 Poisson Solver Converged in 109 Iterations Fermi Level Found in 10 Iterations Error in Wave Functions: 0.0090674086474 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +382.22322 Potential: -479.82203 External: +0.00000 XC: -311.99917 Entropy (-ST): -0.40899 Local: +10.67271 ------------------------- Free Energy: -399.33426 Zero Kelvin: -399.12976 Fermi Level: -1.64672 Total Charge: -0.000000 electrons Dipole Moment: [-37.54407472 -27.28412375 -0.18829925] ------------------------------------ iter: 23 6:00:54 Poisson Solver Converged in 110 Iterations Fermi Level Found in 10 Iterations Error in Wave Functions: 0.0017206760882 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +482.80870 Potential: -571.90104 External: +0.00000 XC: -315.40036 Entropy (-ST): -0.31630 Local: +6.54900 ------------------------- Free Energy: -398.26002 Zero Kelvin: -398.10186 Fermi Level: -2.31274 Total Charge: -0.000000 electrons Dipole Moment: [-37.56150471 -27.25826784 -0.96149051] ------------------------------------ iter: 24 6:04:40 Poisson Solver Converged in 105 Iterations Fermi Level Found in 4 Iterations Error in Wave Functions: 0.0018559338541 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +449.59341 Potential: -541.64631 External: +0.00000 XC: -314.96649 Entropy (-ST): -0.43278 Local: +8.67499 ------------------------- Free Energy: -398.77718 Zero Kelvin: -398.56079 Fermi Level: -2.22777 Total Charge: -0.000000 electrons Dipole Moment: [-37.53248358 -27.26420451 -0.38030168] ------------------------------------ iter: 25 6:08:24 Poisson Solver Converged in 97 Iterations Fermi Level Found in 4 Iterations Error in Wave Functions: 0.0012217843215 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +514.51846 Potential: -601.40228 External: +0.00000 XC: -317.35997 Entropy (-ST): -0.32078 Local: +5.97871 ------------------------- Free Energy: -398.58587 Zero Kelvin: -398.42547 Fermi Level: -2.30833 Total Charge: -0.000000 electrons Dipole Moment: [-37.54968662 -27.24780888 -0.81050401] ------------------------------------ iter: 26 6:12:02 Poisson Solver Converged in 78 Iterations Fermi Level Found in 5 Iterations Error in Wave Functions: 0.0008457008877 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +481.50475 Potential: -570.57412 External: +0.00000 XC: -316.86717 Entropy (-ST): -0.45489 Local: +8.02156 ------------------------- Free Energy: -398.36987 Zero Kelvin: -398.14243 Fermi Level: -2.52826 Total Charge: -0.000000 electrons Dipole Moment: [-37.5256885 -27.25624901 -0.7088292 ] ------------------------------------ iter: 27 6:15:33 Poisson Solver Converged in 54 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0004081853472 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +473.13955 Potential: -562.68520 External: +0.00000 XC: -316.70707 Entropy (-ST): -0.49010 Local: +8.25993 ------------------------- Free Energy: -398.48289 Zero Kelvin: -398.23783 Fermi Level: -2.54209 Total Charge: -0.000000 electrons Dipole Moment: [-37.53034649 -27.25484683 -0.68355118] ------------------------------------ iter: 28 6:19:05 Poisson Solver Converged in 55 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0003090400537 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +472.27897 Potential: -561.67905 External: +0.00000 XC: -316.73805 Entropy (-ST): -0.45838 Local: +8.07420 ------------------------- Free Energy: -398.52231 Zero Kelvin: -398.29312 Fermi Level: -2.53618 Total Charge: -0.000000 electrons Dipole Moment: [-37.53867259 -27.25092173 -0.7397153 ] ------------------------------------ iter: 29 6:22:34 Poisson Solver Converged in 44 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0002119764337 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +474.30983 Potential: -563.14693 External: +0.00000 XC: -316.85557 Entropy (-ST): -0.44067 Local: +7.64322 ------------------------- Free Energy: -398.49012 Zero Kelvin: -398.26978 Fermi Level: -2.52927 Total Charge: -0.000000 electrons Dipole Moment: [-37.55330926 -27.24682863 -0.71212676] ------------------------------------ iter: 30 6:26:05 Poisson Solver Converged in 56 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0001912358557 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +461.28021 Potential: -550.55157 External: +0.00000 XC: -316.88590 Entropy (-ST): -0.48318 Local: +8.15040 ------------------------- Free Energy: -398.49005 Zero Kelvin: -398.24846 Fermi Level: -2.52234 Total Charge: -0.000000 electrons Dipole Moment: [-37.55588131 -27.24292751 -0.68858108] ------------------------------------ iter: 31 6:29:35 Poisson Solver Converged in 46 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000991490005 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +459.42281 Potential: -548.67581 External: +0.00000 XC: -316.95711 Entropy (-ST): -0.44209 Local: +8.15839 ------------------------- Free Energy: -398.49380 Zero Kelvin: -398.27275 Fermi Level: -2.51125 Total Charge: -0.000000 electrons Dipole Moment: [-37.56095616 -27.24209258 -0.73316749] ------------------------------------ iter: 32 6:32:55 Poisson Solver Converged in 16 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000374696630 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +455.46505 Potential: -545.15900 External: +0.00000 XC: -316.84733 Entropy (-ST): -0.44772 Local: +8.49263 ------------------------- Free Energy: -398.49637 Zero Kelvin: -398.27251 Fermi Level: -2.51568 Total Charge: -0.000000 electrons Dipole Moment: [-37.55619517 -27.24561797 -0.72568488] ------------------------------------ iter: 33 6:36:23 Poisson Solver Converged in 39 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0001722074749 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +438.21046 Potential: -529.54570 External: +0.00000 XC: -316.33710 Entropy (-ST): -0.44877 Local: +9.62862 ------------------------- Free Energy: -398.49248 Zero Kelvin: -398.26810 Fermi Level: -2.51320 Total Charge: -0.000000 electrons Dipole Moment: [-37.5476976 -27.25728698 -0.73548053] ------------------------------------ iter: 34 6:39:45 Poisson Solver Converged in 18 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000225125915 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +423.12289 Potential: -515.38556 External: +0.00000 XC: -316.05194 Entropy (-ST): -0.45520 Local: +10.26632 ------------------------- Free Energy: -398.50349 Zero Kelvin: -398.27589 Fermi Level: -2.50192 Total Charge: -0.000000 electrons Dipole Moment: [-37.55220132 -27.25937596 -0.72150385] ------------------------------------ iter: 35 6:43:12 Poisson Solver Converged in 40 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000120537090 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +417.14965 Potential: -509.90847 External: +0.00000 XC: -315.85931 Entropy (-ST): -0.45085 Local: +10.55722 ------------------------- Free Energy: -398.51176 Zero Kelvin: -398.28633 Fermi Level: -2.49884 Total Charge: -0.000000 electrons Dipole Moment: [-37.55194027 -27.26135024 -0.75097706] ------------------------------------ iter: 36 6:46:33 Poisson Solver Converged in 10 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000805521040 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +413.79521 Potential: -506.50369 External: +0.00000 XC: -315.86465 Entropy (-ST): -0.43873 Local: +10.51057 ------------------------- Free Energy: -398.50130 Zero Kelvin: -398.28193 Fermi Level: -2.49034 Total Charge: -0.000000 electrons Dipole Moment: [-37.5611754 -27.25808156 -0.75337615] ------------------------------------ iter: 37 6:49:55 Poisson Solver Converged in 17 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000113531392 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +408.04636 Potential: -501.28058 External: +0.00000 XC: -315.68158 Entropy (-ST): -0.44689 Local: +10.86091 ------------------------- Free Energy: -398.50178 Zero Kelvin: -398.27834 Fermi Level: -2.49591 Total Charge: -0.000000 electrons Dipole Moment: [-37.55933167 -27.26136235 -0.7385899 ] ------------------------------------ iter: 38 6:53:17 Poisson Solver Converged in 20 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000090036124 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +408.14155 Potential: -501.50574 External: +0.00000 XC: -315.56988 Entropy (-ST): -0.44921 Local: +10.88174 ------------------------- Free Energy: -398.50153 Zero Kelvin: -398.27693 Fermi Level: -2.50139 Total Charge: -0.000000 electrons Dipole Moment: [-37.55910495 -27.26285021 -0.73469971] ------------------------------------ iter: 39 6:56:36 Poisson Solver Converged in 5 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000025619932 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +405.53690 Potential: -499.11035 External: +0.00000 XC: -315.43164 Entropy (-ST): -0.44727 Local: +10.94751 ------------------------- Free Energy: -398.50485 Zero Kelvin: -398.28121 Fermi Level: -2.49928 Total Charge: -0.000000 electrons Dipole Moment: [-37.56210931 -27.26309414 -0.73979652] ------------------------------------ iter: 40 6:59:56 Poisson Solver Converged in 12 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000026005564 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.36734 Potential: -496.22556 External: +0.00000 XC: -315.24111 Entropy (-ST): -0.44477 Local: +11.03642 ------------------------- Free Energy: -398.50768 Zero Kelvin: -398.28529 Fermi Level: -2.49741 Total Charge: -0.000000 electrons Dipole Moment: [-37.56549563 -27.26362274 -0.74583285] ------------------------------------ iter: 41 7:03:14 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000010048330 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.15160 Potential: -496.04415 External: +0.00000 XC: -315.21871 Entropy (-ST): -0.44480 Local: +11.04887 ------------------------- Free Energy: -398.50719 Zero Kelvin: -398.28479 Fermi Level: -2.49840 Total Charge: -0.000000 electrons Dipole Moment: [-37.56558399 -27.26384244 -0.74427105] ------------------------------------ iter: 42 7:06:31 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000018893215 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.47783 Potential: -496.34395 External: +0.00000 XC: -315.23070 Entropy (-ST): -0.44477 Local: +11.03443 ------------------------- Free Energy: -398.50716 Zero Kelvin: -398.28478 Fermi Level: -2.49855 Total Charge: -0.000000 electrons Dipole Moment: [-37.56545034 -27.2637368 -0.74377901] ------------------------------------ iter: 43 7:09:48 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000003662613 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.00741 Potential: -495.88806 External: +0.00000 XC: -315.24314 Entropy (-ST): -0.44445 Local: +11.06202 ------------------------- Free Energy: -398.50622 Zero Kelvin: -398.28400 Fermi Level: -2.49839 Total Charge: -0.000000 electrons Dipole Moment: [-37.56518337 -27.26378052 -0.74354392] ------------------------------------ iter: 44 7:13:05 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000003534435 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.95903 Potential: -496.76874 External: +0.00000 XC: -315.28343 Entropy (-ST): -0.44486 Local: +11.03234 ------------------------- Free Energy: -398.50567 Zero Kelvin: -398.28323 Fermi Level: -2.49918 Total Charge: -0.000000 electrons Dipole Moment: [-37.56441078 -27.26367358 -0.74218997] ------------------------------------ iter: 45 7:16:24 Poisson Solver Converged in 7 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000002196451 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.90681 Potential: -495.79100 External: +0.00000 XC: -315.26159 Entropy (-ST): -0.44590 Local: +11.08776 ------------------------- Free Energy: -398.50392 Zero Kelvin: -398.28097 Fermi Level: -2.50013 Total Charge: -0.000000 electrons Dipole Moment: [-37.56431929 -27.2639915 -0.7371044 ] ------------------------------------ iter: 46 7:19:41 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000005714035 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +399.68164 Potential: -493.79696 External: +0.00000 XC: -315.09240 Entropy (-ST): -0.44479 Local: +11.14524 ------------------------- Free Energy: -398.50727 Zero Kelvin: -398.28487 Fermi Level: -2.49958 Total Charge: -0.000000 electrons Dipole Moment: [-37.56727581 -27.26451548 -0.74167996] ------------------------------------ iter: 47 7:22:58 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000001890635 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +399.35329 Potential: -493.52538 External: +0.00000 XC: -315.03936 Entropy (-ST): -0.44457 Local: +11.14836 ------------------------- Free Energy: -398.50766 Zero Kelvin: -398.28537 Fermi Level: -2.49975 Total Charge: -0.000000 electrons Dipole Moment: [-37.56822409 -27.26464999 -0.74223175] ------------------------------------ iter: 48 7:26:15 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000001900259 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +399.65422 Potential: -493.82136 External: +0.00000 XC: -315.04378 Entropy (-ST): -0.44447 Local: +11.15030 ------------------------- Free Energy: -398.50508 Zero Kelvin: -398.28284 Fermi Level: -2.50054 Total Charge: -0.000000 electrons Dipole Moment: [-37.56798318 -27.26471443 -0.74100057] ------------------------------------ iter: 49 7:29:33 Poisson Solver Converged in 5 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000004445098 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.51949 Potential: -495.55038 External: +0.00000 XC: -315.12589 Entropy (-ST): -0.44518 Local: +11.09814 ------------------------- Free Energy: -398.50382 Zero Kelvin: -398.28123 Fermi Level: -2.50085 Total Charge: -0.000000 electrons Dipole Moment: [-37.56655603 -27.26430517 -0.73862569] ------------------------------------ iter: 50 7:32:54 Poisson Solver Converged in 14 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000006227177 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +400.83261 Potential: -494.93670 External: +0.00000 XC: -315.06626 Entropy (-ST): -0.44306 Local: +11.10415 ------------------------- Free Energy: -398.50926 Zero Kelvin: -398.28773 Fermi Level: -2.49807 Total Charge: 0.000000 electrons Dipole Moment: [-37.56799478 -27.26416287 -0.74802726] ------------------------------------ iter: 51 7:36:13 Poisson Solver Converged in 9 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000004715110 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.59708 Potential: -495.62654 External: +0.00000 XC: -315.13184 Entropy (-ST): -0.44414 Local: +11.10169 ------------------------- Free Energy: -398.50375 Zero Kelvin: -398.28168 Fermi Level: -2.50040 Total Charge: 0.000000 electrons Dipole Moment: [-37.56654116 -27.26416777 -0.74022722] ------------------------------------ iter: 52 7:39:31 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000693330 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.65140 Potential: -495.67350 External: +0.00000 XC: -315.13977 Entropy (-ST): -0.44455 Local: +11.10255 ------------------------- Free Energy: -398.50388 Zero Kelvin: -398.28160 Fermi Level: -2.50044 Total Charge: -0.000000 electrons Dipole Moment: [-37.56639659 -27.26413031 -0.73859818] ------------------------------------ iter: 53 7:42:49 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000401569 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.54972 Potential: -495.57781 External: +0.00000 XC: -315.13803 Entropy (-ST): -0.44470 Local: +11.10670 ------------------------- Free Energy: -398.50414 Zero Kelvin: -398.28179 Fermi Level: -2.50040 Total Charge: -0.000000 electrons Dipole Moment: [-37.56644508 -27.26413638 -0.73843111] ------------------------------------ iter: 54 7:46:07 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000333815 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.29862 Potential: -495.34414 External: +0.00000 XC: -315.13247 Entropy (-ST): -0.44461 Local: +11.11750 ------------------------- Free Energy: -398.50510 Zero Kelvin: -398.28279 Fermi Level: -2.49994 Total Charge: -0.000000 electrons Dipole Moment: [-37.56663155 -27.26412193 -0.74004411] ------------------------------------ iter: 55 7:49:24 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000236110 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.31570 Potential: -495.35687 External: +0.00000 XC: -315.14559 Entropy (-ST): -0.44457 Local: +11.12556 ------------------------- Free Energy: -398.50577 Zero Kelvin: -398.28349 Fermi Level: -2.49936 Total Charge: -0.000000 electrons Dipole Moment: [-37.56652539 -27.26402982 -0.7413333 ] ------------------------------------ iter: 56 7:52:41 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000104645 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.44479 Potential: -495.47364 External: +0.00000 XC: -315.15721 Entropy (-ST): -0.44445 Local: +11.12514 ------------------------- Free Energy: -398.50537 Zero Kelvin: -398.28315 Fermi Level: -2.49932 Total Charge: -0.000000 electrons Dipole Moment: [-37.56642271 -27.26401382 -0.74182666] ------------------------------------ iter: 57 7:55:58 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000238291 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.92094 Potential: -495.90881 External: +0.00000 XC: -315.19186 Entropy (-ST): -0.44442 Local: +11.11932 ------------------------- Free Energy: -398.50483 Zero Kelvin: -398.28262 Fermi Level: -2.49936 Total Charge: -0.000000 electrons Dipole Moment: [-37.56598908 -27.26393111 -0.74127443] ------------------------------------ iter: 58 7:59:16 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000061928 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.91144 Potential: -495.90065 External: +0.00000 XC: -315.19203 Entropy (-ST): -0.44444 Local: +11.12035 ------------------------- Free Energy: -398.50533 Zero Kelvin: -398.28311 Fermi Level: -2.49912 Total Charge: -0.000000 electrons Dipole Moment: [-37.5659887 -27.2639064 -0.74140893] ------------------------------------ iter: 59 8:02:32 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000064841 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.78610 Potential: -495.78451 External: +0.00000 XC: -315.18749 Entropy (-ST): -0.44433 Local: +11.12457 ------------------------- Free Energy: -398.50566 Zero Kelvin: -398.28350 Fermi Level: -2.49895 Total Charge: -0.000000 electrons Dipole Moment: [-37.56607027 -27.26391616 -0.74192108] ------------------------------------ iter: 60 8:05:49 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000052773 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.92313 Potential: -495.91475 External: +0.00000 XC: -315.18603 Entropy (-ST): -0.44424 Local: +11.11581 ------------------------- Free Energy: -398.50609 Zero Kelvin: -398.28397 Fermi Level: -2.49898 Total Charge: -0.000000 electrons Dipole Moment: [-37.56610362 -27.26393315 -0.74208819] ------------------------------------ iter: 61 8:09:06 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000068969 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.85160 Potential: -495.85111 External: +0.00000 XC: -315.17814 Entropy (-ST): -0.44438 Local: +11.11518 ------------------------- Free Energy: -398.50685 Zero Kelvin: -398.28466 Fermi Level: -2.49865 Total Charge: -0.000000 electrons Dipole Moment: [-37.56619555 -27.26391611 -0.74196619] ------------------------------------ iter: 62 8:12:23 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000027715 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.88041 Potential: -495.87488 External: +0.00000 XC: -315.18337 Entropy (-ST): -0.44443 Local: +11.11617 ------------------------- Free Energy: -398.50610 Zero Kelvin: -398.28388 Fermi Level: -2.49875 Total Charge: -0.000000 electrons Dipole Moment: [-37.56612658 -27.26392063 -0.74154583] ------------------------------------ iter: 63 8:15:40 Poisson Solver Converged in 1 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000013936 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.91511 Potential: -495.90699 External: +0.00000 XC: -315.18466 Entropy (-ST): -0.44443 Local: +11.11478 ------------------------- Free Energy: -398.50618 Zero Kelvin: -398.28397 Fermi Level: -2.49876 Total Charge: -0.000000 electrons Dipole Moment: [-37.5661197 -27.26391734 -0.74151437] ------------------------------------ iter: 64 8:18:57 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000030228 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.97261 Potential: -495.95985 External: +0.00000 XC: -315.18690 Entropy (-ST): -0.44434 Local: +11.11225 ------------------------- Free Energy: -398.50624 Zero Kelvin: -398.28406 Fermi Level: -2.49870 Total Charge: -0.000000 electrons Dipole Moment: [-37.566134 -27.26390447 -0.74197297] ------------------------------------ iter: 65 8:22:14 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000024944 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.01817 Potential: -495.99874 External: +0.00000 XC: -315.19286 Entropy (-ST): -0.44428 Local: +11.11216 ------------------------- Free Energy: -398.50556 Zero Kelvin: -398.28342 Fermi Level: -2.49886 Total Charge: -0.000000 electrons Dipole Moment: [-37.56606883 -27.2639079 -0.741499 ] ------------------------------------ iter: 66 8:25:31 Poisson Solver Converged in 1 Iterations Fermi Level Found in 1 Iterations Error in Wave Functions: 0.0000000008188 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.02066 Potential: -496.00145 External: +0.00000 XC: -315.19264 Entropy (-ST): -0.44426 Local: +11.11198 ------------------------- Free Energy: -398.50571 Zero Kelvin: -398.28358 Fermi Level: -2.49887 Total Charge: -0.000000 electrons Dipole Moment: [-37.56607054 -27.26390786 -0.74154085] ------------------------------------ Converged After 66 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.02066 Potential: -496.00145 External: +0.00000 XC: -315.19264 Entropy (-ST): -0.44426 Local: +11.11198 ------------------------- Free Energy: -398.50571 Zero Kelvin: -398.28358 Fermi Level: -2.49887 Total Charge: -0.000000 electrons Dipole Moment: [-37.56607054 -27.26390786 -0.74154085] 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 -0.03890 Positions: 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 0.1981 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 Using partial waves for O as LCAO basis Ti-setup: name : Titanium id : ea5907ad4b941a9fd135a11a6e7aa044 Z : 22 valence: 12 core : 10 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/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 1.058 Using partial waves for Ti as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -439079.059242 Total number of cores used: 1 Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 4 4 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 215 Bands to Converge: Occupied States Only Number of Valence Electrons: 390 ------------------------------------ iter: 1 8:30:42 Poisson Solver Converged in 21 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000302215849 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.98144 Potential: -495.94666 External: +0.00000 XC: -315.18495 Entropy (-ST): -0.45451 Local: +11.09808 ------------------------- Free Energy: -398.50660 Zero Kelvin: -398.27935 Fermi Level: -2.50536 Total Charge: 0.000000 electrons Dipole Moment: [-37.56593857 -27.26389506 -0.73712095] ------------------------------------ iter: 2 8:34:13 Poisson Solver Converged in 53 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000073676664 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.92814 Potential: -495.95628 External: +0.00000 XC: -315.18688 Entropy (-ST): -0.40752 Local: +11.09924 ------------------------- Free Energy: -398.52329 Zero Kelvin: -398.31953 Fermi Level: -2.47792 Total Charge: 0.000000 electrons Dipole Moment: [-37.56750879 -27.26478163 -0.79927777] ------------------------------------ iter: 3 8:37:40 Poisson Solver Converged in 40 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000023729033 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.97887 Potential: -495.96845 External: +0.00000 XC: -315.18859 Entropy (-ST): -0.42979 Local: +11.09938 ------------------------- Free Energy: -398.50858 Zero Kelvin: -398.29368 Fermi Level: -2.49534 Total Charge: -0.000000 electrons Dipole Moment: [-37.56717385 -27.26471512 -0.75915396] ------------------------------------ iter: 4 8:41:04 Poisson Solver Converged in 27 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000008953912 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.99746 Potential: -495.97566 External: +0.00000 XC: -315.18780 Entropy (-ST): -0.44192 Local: +11.09982 ------------------------- Free Energy: -398.50809 Zero Kelvin: -398.28713 Fermi Level: -2.50053 Total Charge: 0.000000 electrons Dipole Moment: [-37.56651699 -27.26461871 -0.74662718] ------------------------------------ iter: 5 8:44:21 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000002253608 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.00406 Potential: -495.98023 External: +0.00000 XC: -315.18845 Entropy (-ST): -0.44246 Local: +11.10022 ------------------------- Free Energy: -398.50687 Zero Kelvin: -398.28563 Fermi Level: -2.50118 Total Charge: 0.000000 electrons Dipole Moment: [-37.56652211 -27.26467926 -0.74515914] ------------------------------------ iter: 6 8:47:43 Poisson Solver Converged in 19 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000019408942 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.02016 Potential: -495.99659 External: +0.00000 XC: -315.19274 Entropy (-ST): -0.43804 Local: +11.10388 ------------------------- Free Energy: -398.50333 Zero Kelvin: -398.28431 Fermi Level: -2.49897 Total Charge: -0.000000 electrons Dipole Moment: [-37.56679368 -27.26502694 -0.74467816] ------------------------------------ iter: 7 8:51:01 Poisson Solver Converged in 8 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000008921726 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +402.00684 Potential: -495.98920 External: +0.00000 XC: -315.19234 Entropy (-ST): -0.43908 Local: +11.10611 ------------------------- Free Energy: -398.50767 Zero Kelvin: -398.28814 Fermi Level: -2.49543 Total Charge: -0.000000 electrons Dipole Moment: [-37.56625891 -27.26481667 -0.74697307] ------------------------------------ iter: 8 8:54:19 Poisson Solver Converged in 6 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000003533515 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.99149 Potential: -495.97378 External: +0.00000 XC: -315.19134 Entropy (-ST): -0.44145 Local: +11.10670 ------------------------- Free Energy: -398.50838 Zero Kelvin: -398.28766 Fermi Level: -2.49545 Total Charge: -0.000000 electrons Dipole Moment: [-37.56602975 -27.26456115 -0.74164079] ------------------------------------ iter: 9 8:57:42 Poisson Solver Converged in 25 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000008882189 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96749 Potential: -495.94059 External: +0.00000 XC: -315.18908 Entropy (-ST): -0.45141 Local: +11.10631 ------------------------- Free Energy: -398.50729 Zero Kelvin: -398.28159 Fermi Level: -2.50166 Total Charge: -0.000000 electrons Dipole Moment: [-37.5660693 -27.26405479 -0.72897366] ------------------------------------ iter: 10 9:01:00 Poisson Solver Converged in 7 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000001904789 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.97681 Potential: -495.95235 External: +0.00000 XC: -315.19010 Entropy (-ST): -0.44857 Local: +11.10696 ------------------------- Free Energy: -398.50724 Zero Kelvin: -398.28295 Fermi Level: -2.50041 Total Charge: -0.000000 electrons Dipole Moment: [-37.56612295 -27.2642863 -0.73962171] ------------------------------------ iter: 11 9:04:20 Poisson Solver Converged in 11 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000575159 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.97430 Potential: -495.95298 External: +0.00000 XC: -315.19021 Entropy (-ST): -0.44518 Local: +11.10711 ------------------------- Free Energy: -398.50696 Zero Kelvin: -398.28437 Fermi Level: -2.49895 Total Charge: -0.000000 electrons Dipole Moment: [-37.5661772 -27.26433705 -0.74443716] ------------------------------------ iter: 12 9:07:41 Poisson Solver Converged in 11 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000002405705 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.94558 Potential: -495.92901 External: +0.00000 XC: -315.18848 Entropy (-ST): -0.44214 Local: +11.10760 ------------------------- Free Energy: -398.50645 Zero Kelvin: -398.28538 Fermi Level: -2.49823 Total Charge: -0.000000 electrons Dipole Moment: [-37.56633757 -27.26405656 -0.74901151] ------------------------------------ iter: 13 9:11:00 Poisson Solver Converged in 9 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000317118 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.94420 Potential: -495.93084 External: +0.00000 XC: -315.18840 Entropy (-ST): -0.44006 Local: +11.10793 ------------------------- Free Energy: -398.50717 Zero Kelvin: -398.28714 Fermi Level: -2.49677 Total Charge: -0.000000 electrons Dipole Moment: [-37.56631347 -27.26409448 -0.75172657] ------------------------------------ iter: 14 9:14:17 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000212708 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.94963 Potential: -495.93676 External: +0.00000 XC: -315.18825 Entropy (-ST): -0.44030 Local: +11.10820 ------------------------- Free Energy: -398.50748 Zero Kelvin: -398.28733 Fermi Level: -2.49654 Total Charge: -0.000000 electrons Dipole Moment: [-37.56624631 -27.26415284 -0.74898783] ------------------------------------ iter: 15 9:17:35 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000225784 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.95181 Potential: -495.93802 External: +0.00000 XC: -315.18751 Entropy (-ST): -0.44211 Local: +11.10833 ------------------------- Free Energy: -398.50750 Zero Kelvin: -398.28644 Fermi Level: -2.49719 Total Charge: -0.000000 electrons Dipole Moment: [-37.56617044 -27.26410561 -0.74172891] ------------------------------------ iter: 16 9:20:54 Poisson Solver Converged in 10 Iterations Fermi Level Found in 3 Iterations Error in Wave Functions: 0.0000000379512 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.95622 Potential: -495.93849 External: +0.00000 XC: -315.18734 Entropy (-ST): -0.44513 Local: +11.10823 ------------------------- Free Energy: -398.50652 Zero Kelvin: -398.28395 Fermi Level: -2.49913 Total Charge: 0.000000 electrons Dipole Moment: [-37.56616286 -27.26408412 -0.7372332 ] ------------------------------------ iter: 17 9:24:11 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000111029 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.95839 Potential: -495.94072 External: +0.00000 XC: -315.18757 Entropy (-ST): -0.44488 Local: +11.10836 ------------------------- Free Energy: -398.50643 Zero Kelvin: -398.28399 Fermi Level: -2.49917 Total Charge: -0.000000 electrons Dipole Moment: [-37.56619429 -27.2641433 -0.74030979] ------------------------------------ iter: 18 9:27:29 Poisson Solver Converged in 4 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000136932 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.95810 Potential: -495.94209 External: +0.00000 XC: -315.18775 Entropy (-ST): -0.44315 Local: +11.10864 ------------------------- Free Energy: -398.50625 Zero Kelvin: -398.28468 Fermi Level: -2.49874 Total Charge: -0.000000 electrons Dipole Moment: [-37.56626674 -27.26419233 -0.74676358] ------------------------------------ iter: 19 9:30:46 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000037876 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96070 Potential: -495.94529 External: +0.00000 XC: -315.18722 Entropy (-ST): -0.44339 Local: +11.10893 ------------------------- Free Energy: -398.50627 Zero Kelvin: -398.28457 Fermi Level: -2.49881 Total Charge: -0.000000 electrons Dipole Moment: [-37.56621654 -27.26418227 -0.74314413] ------------------------------------ iter: 20 9:34:04 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000056169 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96433 Potential: -495.94855 External: +0.00000 XC: -315.18685 Entropy (-ST): -0.44455 Local: +11.10916 ------------------------- Free Energy: -398.50646 Zero Kelvin: -398.28419 Fermi Level: -2.49907 Total Charge: 0.000000 electrons Dipole Moment: [-37.56613834 -27.26417928 -0.73810507] ------------------------------------ iter: 21 9:37:21 Poisson Solver Converged in 3 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000041575 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96704 Potential: -495.95123 External: +0.00000 XC: -315.18664 Entropy (-ST): -0.44529 Local: +11.10960 ------------------------- Free Energy: -398.50652 Zero Kelvin: -398.28388 Fermi Level: -2.49937 Total Charge: 0.000000 electrons Dipole Moment: [-37.56611772 -27.26418228 -0.73719113] ------------------------------------ iter: 22 9:40:39 Poisson Solver Converged in 2 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000024077 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96618 Potential: -495.95037 External: +0.00000 XC: -315.18679 Entropy (-ST): -0.44508 Local: +11.10964 ------------------------- Free Energy: -398.50643 Zero Kelvin: -398.28389 Fermi Level: -2.49942 Total Charge: 0.000000 electrons Dipole Moment: [-37.56615798 -27.26419141 -0.7403584 ] ------------------------------------ iter: 23 9:43:55 Poisson Solver Converged in 1 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000013573 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96549 Potential: -495.94951 External: +0.00000 XC: -315.18682 Entropy (-ST): -0.44513 Local: +11.10953 ------------------------- Free Energy: -398.50643 Zero Kelvin: -398.28387 Fermi Level: -2.49946 Total Charge: 0.000000 electrons Dipole Moment: [-37.56616522 -27.26418194 -0.73989328] ------------------------------------ iter: 24 9:47:13 Poisson Solver Converged in 1 Iterations Fermi Level Found in 2 Iterations Error in Wave Functions: 0.0000000008553 Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96568 Potential: -495.94973 External: +0.00000 XC: -315.18683 Entropy (-ST): -0.44511 Local: +11.10957 ------------------------- Free Energy: -398.50641 Zero Kelvin: -398.28386 Fermi Level: -2.49947 Total Charge: 0.000000 electrons Dipole Moment: [-37.56616889 -27.26418935 -0.74057836] ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -439079.05924) ------------------------- Kinetic: +401.96568 Potential: -495.94973 External: +0.00000 XC: -315.18683 Entropy (-ST): -0.44511 Local: +11.10957 ------------------------- Free Energy: -398.50641 Zero Kelvin: -398.28386 Fermi Level: -2.49947 Total Charge: 0.000000 electrons Dipole Moment: [-37.56616889 -27.26418935 -0.74057836] Forces in eV/Ang: 0 Ti 0.00000 0.00000 -0.01959 1 Ti 0.00000 -0.02006 -2.68061 2 O 0.00000 0.00000 1.66651 3 O 0.00000 0.00000 0.91061 4 O 1.56607 0.00011 -0.97671 5 O -1.56607 0.00011 -0.97671 6 Ti 0.00000 0.00000 3.36905 7 Ti 0.00000 -0.01175 2.22934 8 O 0.00000 0.00000 -2.18551 9 O 0.00000 0.00000 -0.86997 10 O -0.06376 0.06795 -0.10918 11 O 0.06376 0.06795 -0.10918 12 Ti 0.00000 0.00000 0.00311 13 Ti 0.00000 0.02006 -2.68061 14 O 0.00000 0.00000 1.66625 15 O 0.00000 0.00000 0.82408 16 O 1.56607 -0.00011 -0.97671 17 O -1.56607 -0.00011 -0.97671 18 Ti 0.00000 0.00000 3.36416 19 Ti 0.00000 0.01175 2.22934 20 O 0.00000 0.00000 -2.17781 21 O 0.00000 0.00000 -0.90809 22 O -0.06376 -0.06795 -0.10918 23 O 0.06376 -0.06795 -0.10918 24 Ti 0.00000 0.00000 -0.29550 25 Ti 0.00000 -0.00500 0.00909 26 O 0.00000 0.00000 0.00787 27 O 0.00000 0.00000 -0.01694 28 O 0.00811 -0.01303 0.02906 29 O -0.00811 -0.01303 0.02906 30 Ti 0.00000 0.00000 0.02781 31 Ti 0.00000 -0.01299 -0.01425 32 O 0.00000 0.00000 0.03301 33 O 0.00000 0.00000 -0.02139 34 O -0.00310 -0.00211 -0.00638 35 O 0.00310 -0.00211 -0.00638 36 Ti 0.00000 0.00000 0.50335 37 Ti 0.00000 0.00500 0.00909 38 O 0.00000 0.00000 -0.01881 39 O 0.00000 0.00000 -0.00650 40 O 0.00811 0.01303 0.02906 41 O -0.00811 0.01303 0.02906 42 Ti 0.00000 0.00000 -0.00038 43 Ti 0.00000 0.01299 -0.01425 44 O 0.00000 0.00000 0.04260 45 O 0.00000 0.00000 0.02097 46 O -0.00310 0.00211 -0.00638 47 O 0.00310 0.00211 -0.00638 48 O 0.00000 0.00000 -0.03526 Memory usage: 3.33 GB ============================================================ Timing: incl. excl. ============================================================ IO: 0.231 0.231 0.0% | Initialization: 158.750 3.392 0.0% | Hamiltonian: 56.783 0.000 0.0% | Atomic: 9.971 0.105 0.0% | XC Correction: 9.866 9.866 0.1% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.053 0.053 0.0% | Initialize Hamiltonian: 0.005 0.005 0.0% | Poisson: 43.674 43.674 0.2% | XC 3D grid: 3.067 3.067 0.0% | vbar: 0.012 0.012 0.0% | LCAO initialization: 98.530 0.253 0.0% | LCAO eigensolver: 21.545 0.002 0.0% | Atomic Hamiltonian: 0.295 0.295 0.0% | Calculate projections: 0.153 0.153 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.917 0.917 0.0% | Potential matrix: 20.178 20.178 0.1% | LCAO to grid: 69.817 69.817 0.4% | Set positions (LCAO WFS): 6.915 0.001 0.0% | Basic WFS set positions: 0.030 0.030 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 6.884 6.884 0.0% | Redistribute: 0.000 0.000 0.0% | Symmetrize density: 0.044 0.044 0.0% | SCF-cycle: 18580.705 1.693 0.0% | Density: 82.166 0.002 0.0% | Atomic density matrices: 9.139 9.139 0.0% | Mix: 10.798 10.798 0.1% | Multipole moments: 0.043 0.043 0.0% | Pseudo density: 62.185 58.413 0.3% | Symmetrize density: 3.771 3.771 0.0% | Hamiltonian: 1422.292 0.007 0.0% | Atomic: 423.219 4.923 0.0% | XC Correction: 418.296 418.296 2.2% || Communicate energies: 0.001 0.001 0.0% | Hartree integrate/restrict: 2.792 2.792 0.0% | Poisson: 862.104 862.104 4.6% |-| XC 3D grid: 133.637 133.637 0.7% | vbar: 0.532 0.532 0.0% | IO: 59.976 59.976 0.3% | Orthonormalize: 3815.025 925.696 4.9% |-| Band Layouts: 1.327 0.004 0.0% | Distribute results: 0.002 0.002 0.0% | Inverse Cholesky: 1.321 1.321 0.0% | calc_matrix: 976.438 976.438 5.2% |-| rotate_psi: 1911.564 1911.564 10.1% |---| RMM-DIIS: 6818.221 4012.186 21.3% |--------| precondition: 2806.035 2806.035 14.9% |-----| Subspace diag: 6381.332 0.137 0.0% | Band Layouts: 28.162 0.008 0.0% | Diagonalize: 28.148 28.148 0.1% | Distribute results: 0.005 0.005 0.0% | calc_matrix: 2622.486 2622.486 13.9% |-----| rotate_psi: 3730.547 3730.547 19.8% |-------| Other: 132.938 132.938 0.7% | ============================================================ Total: 18872.623 100.0% ============================================================ date: Thu Nov 11 09:48:20 2010