___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Thu Oct 27 04:08:44 2022 Arch: x86_64 Pid: 272691 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2810497.861378 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 108.02 MiB Calculator: 430.10 MiB Density: 13.17 MiB Arrays: 4.20 MiB Localized functions: 7.80 MiB Mixer: 1.17 MiB Hamiltonian: 3.64 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.52 MiB Wavefunctions: 413.30 MiB Arrays psit_nG: 288.28 MiB Eigensolver: 122.93 MiB Projections: 0.99 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 501 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198261 -0.022328 20.138618 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002468 0.067516 23.430995 ( 0.0000, 0.0000, 0.0000) 9 O 3.197146 0.007572 22.775763 ( 0.0000, 0.0000, 0.0000) 10 O 1.235731 1.529244 21.417224 ( 0.0000, 0.0000, 0.0000) 11 O 5.160999 1.528617 21.417664 ( 0.0000, 0.0000, 0.0000) 12 O 4.460355 1.530677 24.821902 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198275 3.087882 20.168124 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000087 3.149477 23.358848 ( 0.0000, 0.0000, 0.0000) 22 O 3.197596 3.082690 22.602079 ( 0.0000, 0.0000, 0.0000) 23 O 1.251116 4.641708 21.379660 ( 0.0000, 0.0000, 0.0000) 24 O 5.144792 4.641649 21.380086 ( 0.0000, 0.0000, 0.0000) 25 O -0.003922 3.188834 25.763151 ( 0.0000, 0.0000, 0.0000) 26 O 4.455976 4.731734 24.716702 ( 0.0000, 0.0000, 0.0000) 27 O 1.933993 4.733510 24.719404 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199448 6.224319 20.166960 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.000453 6.150948 23.331762 ( 0.0000, 0.0000, 0.0000) 37 O 3.195657 6.232624 22.570549 ( 0.0000, 0.0000, 0.0000) 38 O 1.237484 7.771859 21.431552 ( 0.0000, 0.0000, 0.0000) 39 O 5.161222 7.772738 21.433355 ( 0.0000, 0.0000, 0.0000) 40 O -0.014867 6.255718 25.939425 ( 0.0000, 0.0000, 0.0000) 41 O 4.438798 7.798681 24.788642 ( 0.0000, 0.0000, 0.0000) 42 O 1.953748 7.793741 24.793210 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001114 -0.023542 21.439773 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198342 1.504105 21.456070 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195797 -0.082231 25.054266 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002239 1.652598 24.632744 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000420 3.094120 21.402509 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197800 4.643807 21.398921 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002748 4.861445 24.778508 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000540 6.196580 21.442339 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198609 7.820845 21.461060 ( 0.0000, 0.0000, 0.0000) 67 O 3.196935 -0.000569 26.734372 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.196132 6.226609 24.510948 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195839 3.134587 24.561528 ( 0.0000, 0.0000, 1.1000) 70 O 1.929663 1.530781 24.824683 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002384 7.840019 24.617144 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:09:59 +0.74 +inf -637.637557 4 1 +0.1531 iter: 2 04:10:58 -0.30 -1.01 -617.900321 28 1 +0.0921 iter: 3 04:11:57 -0.47 -1.03 -686.005770 34 1 +0.7680 iter: 4 04:12:56 -0.71 -0.97 -561.948887 34 1 +0.1425 iter: 5 04:13:54 -0.65 -1.13 -536.398250 38 1 +0.9589 iter: 6 04:14:49 -0.80 -1.26 -518.099652 4 1 +0.3039 iter: 7 04:15:47 -0.95 -1.36 -515.017151 37 1 +0.2565 iter: 8 04:16:47 -1.40 -1.40 -532.747981 3 1 +0.9667 iter: 9 04:17:45 -1.64 -1.32 -510.278358 4 1 +0.3319 iter: 10 04:18:43 -2.35 -1.50 -509.803912 4 1 +0.3511 iter: 11 04:19:41 -2.41 -1.50 -509.087680 3 1 +0.5982 iter: 12 04:20:41 -2.56 -1.53 -509.646859 4 1 +0.3908 iter: 13 04:21:40 -2.04 -1.53 -509.725830 4 1 +0.4275 iter: 14 04:22:40 -2.53 -1.56 -508.134133 3 1 +0.6176 iter: 15 04:23:39 -2.58 -1.61 -507.900689 3 1 +0.9620 iter: 16 04:24:38 -2.38 -1.66 -508.037752 4 1 +0.7423 iter: 17 04:25:38 -2.37 -1.74 -508.418904 4 1 +1.3309 iter: 18 04:26:37 -2.08 -1.84 -514.642401 3 1 +0.4920 iter: 19 04:27:36 -1.98 -1.65 -508.490605 37 1 +1.0677 iter: 20 04:28:32 -2.56 -2.11 -508.242747 3 1 +1.1426 iter: 21 04:29:30 -2.90 -2.27 -508.231327 3 1 +1.5696 iter: 22 04:30:30 -3.33 -2.31 -508.170980 3 1 +1.3909 iter: 23 04:31:30 -3.34 -2.36 -508.211602 3 1 +1.9128 iter: 24 04:32:29 -3.36 -2.42 -508.324049 3 1 +2.2143 iter: 25 04:33:29 -3.88 -2.32 -508.230301 2 1 +2.2781 iter: 26 04:34:28 -3.71 -2.45 -508.249645 3 1 +2.6720 iter: 27 04:35:28 -3.90 -2.47 -508.221865 3 1 +2.5823 iter: 28 04:36:28 -3.85 -2.49 -508.289046 3 1 +3.0189 iter: 29 04:37:27 -3.63 -2.47 -508.244174 3 1 +3.1729 iter: 30 04:38:27 -3.79 -2.55 -508.213515 3 1 +2.9225 iter: 31 04:39:26 -3.74 -2.59 -508.226013 3 1 +3.3815 iter: 32 04:40:25 -3.81 -2.62 -508.188204 3 1 +2.4282 iter: 33 04:41:22 -3.47 -2.61 -508.152283 3 1 +2.0150 iter: 34 04:42:23 -3.78 -2.78 -508.173765 3 1 +2.3295 iter: 35 04:43:21 -3.93 -2.79 -508.194309 2 1 +2.5590 iter: 36 04:44:22 -4.60 -2.79 -508.174127 2 1 +2.2896 iter: 37 04:45:23 -4.50 -2.81 -508.172400 2 1 +2.1262 iter: 38 04:46:23 -4.20 -2.84 -508.187100 2 1 +2.0179 iter: 39 04:47:22 -4.36 -2.90 -508.199689 2 1 +2.0531 iter: 40 04:48:22 -4.68 -2.89 -508.178720 2 1 +2.0016 iter: 41 04:49:22 -4.76 -2.93 -508.182575 2 1 +1.9996 iter: 42 04:50:20 -4.46 -2.97 -508.205970 3 1 +1.9730 iter: 43 04:51:22 -4.70 -2.86 -508.191044 2 1 +2.0217 iter: 44 04:52:20 -4.49 -2.98 -508.200342 3 1 +1.9715 iter: 45 04:53:18 -4.69 -3.09 -508.208188 2 1 +1.9260 iter: 46 04:54:14 -4.65 -3.06 -508.191133 2 1 +2.1314 iter: 47 04:55:12 -4.86 -3.08 -508.195818 3 1 +2.2289 iter: 48 04:56:12 -4.94 -3.09 -508.200683 2 1 +2.2952 iter: 49 04:57:13 -5.01 -3.12 -508.204950 2 1 +2.3200 iter: 50 04:58:14 -4.92 -3.09 -508.213804 2 1 +2.3573 iter: 51 04:59:13 -5.29 -3.01 -508.208934 2 1 +2.3353 iter: 52 05:00:16 -4.79 -3.01 -508.216264 3 1 +2.3811 iter: 53 05:01:16 -5.12 -3.05 -508.218004 2 1 +2.3935 iter: 54 05:02:17 -5.05 -3.04 -508.218050 3 1 +2.4046 iter: 55 05:03:17 -5.34 -3.10 -508.217078 2 1 +2.4073 iter: 56 05:04:18 -5.07 -3.07 -508.222382 2 1 +2.4047 iter: 57 05:05:18 -4.71 -3.07 -508.218161 2 1 +2.4430 iter: 58 05:06:18 -4.38 -3.05 -508.228674 3 1 +2.4861 iter: 59 05:07:18 -4.61 -2.92 -508.220141 3 1 +2.4987 iter: 60 05:08:15 -4.98 -3.04 -508.219013 2 1 +2.5145 iter: 61 05:09:15 -4.57 -3.10 -508.224446 2 1 +2.5601 iter: 62 05:10:14 -4.50 -3.08 -508.222337 3 1 +2.5245 iter: 63 05:11:15 -4.42 -3.12 -508.220119 3 1 +2.5443 iter: 64 05:12:14 -4.97 -3.26 -508.218110 2 1 +2.5514 iter: 65 05:13:14 -5.06 -3.36 -508.215625 2 1 +2.6539 iter: 66 05:14:14 -5.06 -3.41 -508.220769 2 1 +2.6625 iter: 67 05:15:14 -5.18 -3.44 -508.217976 3 1 +2.7383 iter: 68 05:16:14 -5.08 -3.57 -508.223966 2 1 +2.7901 iter: 69 05:17:13 -4.54 -3.57 -508.211579 2 1 +2.7260 iter: 70 05:18:13 -4.79 -3.56 -508.212327 2 1 +2.8426 iter: 71 05:19:12 -5.08 -3.52 -508.213632 2 1 +2.7142 iter: 72 05:20:07 -5.43 -3.59 -508.215907 2 1 +2.8541 iter: 73 05:21:05 -5.02 -3.67 -508.211472 2 1 +2.4624 iter: 74 05:22:06 -5.26 -3.70 -508.214880 2 1 +2.5598 iter: 75 05:23:07 -5.69 -3.65 -508.213596 2 1 +2.4669 iter: 76 05:24:07 -5.36 -3.63 -508.218159 2 1 +2.6181 iter: 77 05:25:06 -5.19 -3.74 -508.214353 2 1 +2.3662 iter: 78 05:26:06 -5.34 -3.75 -508.218611 2 1 +2.3934 iter: 79 05:27:06 -4.49 -3.74 -508.207749 2 1 +2.2733 iter: 80 05:28:06 -5.23 -3.70 -508.209440 2 1 +2.2446 iter: 81 05:29:05 -5.28 -3.73 -508.207156 2 1 +2.3070 iter: 82 05:30:06 -5.42 -3.75 -508.207668 2 1 +2.3459 iter: 83 05:31:06 -5.45 -3.76 -508.208909 2 1 +2.3847 iter: 84 05:32:06 -5.40 -3.82 -508.207149 2 1 +2.3115 iter: 85 05:33:05 -5.53 -3.84 -508.209223 2 1 +2.3329 iter: 86 05:34:04 -6.22 -3.80 -508.208666 2 1 +2.3010 iter: 87 05:35:02 -5.38 -3.89 -508.211076 2 1 +2.3574 iter: 88 05:36:00 -5.36 -3.83 -508.210060 2 1 +2.2597 iter: 89 05:37:01 -5.26 -3.89 -508.212653 2 1 +2.2926 iter: 90 05:38:01 -5.02 -3.77 -508.211432 2 1 +2.1844 iter: 91 05:39:02 -4.97 -3.89 -508.214898 2 1 +2.1862 iter: 92 05:40:02 -4.74 -3.74 -508.214242 2 1 +2.0960 iter: 93 05:41:03 -4.80 -3.89 -508.218402 2 1 +2.0240 iter: 94 05:42:02 -4.40 -3.73 -508.218730 2 1 +2.0535 iter: 95 05:43:04 -4.76 -3.81 -508.223629 2 1 +1.8791 iter: 96 05:44:02 -4.45 -3.68 -508.223779 2 1 +2.1949 iter: 97 05:45:03 -4.86 -3.76 -508.230373 2 1 +2.0801 iter: 98 05:46:00 -4.67 -3.71 -508.225529 2 1 +2.3462 iter: 99 05:46:56 -4.77 -3.75 -508.235549 2 1 +2.2604 iter: 100 05:47:58 -3.96 -3.75 -508.212537 2 1 +2.8255 iter: 101 05:48:56 -4.23 -3.63 -508.224472 2 1 +2.6574 iter: 102 05:49:57 -4.88 -3.71 -508.225521 2 1 +2.8794 iter: 103 05:50:56 -4.74 -3.62 -508.234539 2 1 +2.6780 iter: 104 05:51:56 -4.78 -3.63 -508.237635 2 1 +2.9793 iter: 105 05:52:56 -4.65 -3.57 -508.249582 2 1 +2.6917 iter: 106 05:53:55 -4.54 -3.31 -508.249598 2 1 +3.1125 iter: 107 05:54:56 -4.62 -3.53 -508.266061 2 1 +3.1905 iter: 108 05:55:54 -5.02 -3.39 -508.258797 3 1 +3.2047 iter: 109 05:56:56 -5.02 -3.25 -508.259606 2 1 +3.3718 iter: 110 05:57:54 -4.76 -3.36 -508.266965 3 1 +3.3718 iter: 111 05:58:53 -4.61 -3.18 -508.270070 3 1 +3.4494 iter: 112 05:59:49 -4.40 -3.42 -508.301039 2 1 +3.5420 iter: 113 06:00:48 -4.29 -3.19 -508.267951 2 1 +3.4790 iter: 114 06:01:50 -4.44 -3.50 -508.268788 2 1 +3.5107 iter: 115 06:02:48 -5.01 -3.31 -508.269088 2 1 +3.5586 iter: 116 06:03:50 -4.96 -3.55 -508.268833 2 1 +3.6030 iter: 117 06:04:48 -4.92 -3.57 -508.268879 2 1 +3.6354 iter: 118 06:05:49 -5.22 -3.70 -508.269615 2 1 +3.6951 iter: 119 06:06:49 -5.40 -3.70 -508.269080 2 1 +3.5976 iter: 120 06:07:48 -5.58 -3.59 -508.268315 2 1 +3.5784 iter: 121 06:08:49 -5.76 -3.77 -508.268977 2 1 +3.6193 iter: 122 06:09:48 -5.65 -3.80 -508.269273 2 1 +3.6347 iter: 123 06:10:50 -5.87 -3.87 -508.268551 2 1 +3.6117 iter: 124 06:11:47 -5.67 -3.84 -508.267471 2 1 +3.6109 iter: 125 06:12:45 -5.57 -3.92 -508.269149 2 1 +3.6466 iter: 126 06:13:44 -5.86 -3.92 -508.268292 2 1 +3.6600 iter: 127 06:14:46 -5.52 -3.92 -508.270103 2 1 +3.6785 iter: 128 06:15:46 -5.55 -3.91 -508.269049 2 1 +3.7157 iter: 129 06:16:47 -5.31 -3.94 -508.271080 2 1 +3.7081 iter: 130 06:17:47 -5.70 -4.00 -508.271143 2 1 +3.7659 iter: 131 06:18:48 -5.49 -4.07 -508.272422 2 1 +3.6538 iter: 132 06:19:48 -5.63 -4.01 -508.273145 2 1 +3.6988 iter: 133 06:20:48 -5.35 -3.97 -508.272563 2 1 +3.5481 iter: 134 06:21:48 -5.41 -3.99 -508.273970 2 1 +3.5953 iter: 135 06:22:50 -4.97 -3.96 -508.272827 2 1 +3.4344 iter: 136 06:23:49 -4.89 -3.98 -508.275076 2 1 +3.5081 iter: 137 06:24:51 -4.96 -3.85 -508.275348 2 1 +3.3672 iter: 138 06:25:50 -4.70 -3.79 -508.278310 2 1 +3.4670 iter: 139 06:26:48 -4.70 -3.72 -508.278432 2 1 +3.2937 iter: 140 06:27:46 -4.94 -3.80 -508.281895 2 1 +3.3069 iter: 141 06:28:48 -4.34 -3.72 -508.280976 2 1 +3.1823 iter: 142 06:29:48 -4.85 -3.65 -508.284635 2 1 +3.1238 iter: 143 06:30:50 -4.57 -3.61 -508.283012 2 1 +3.1280 iter: 144 06:31:49 -4.87 -3.74 -508.287757 2 1 +3.0256 iter: 145 06:32:51 -4.99 -3.78 -508.289285 2 1 +3.0123 iter: 146 06:33:51 -5.10 -3.56 -508.292977 2 1 +2.9266 iter: 147 06:34:53 -4.85 -3.69 -508.298412 2 1 +2.8292 iter: 148 06:35:53 -4.10 -3.60 -508.314867 2 1 +2.4158 iter: 149 06:36:53 -5.02 -3.26 -508.312104 2 1 +2.4715 iter: 150 06:37:53 -4.91 -3.35 -508.321529 2 1 +2.3815 iter: 151 06:38:51 -4.86 -3.14 -508.309689 2 1 +2.5545 iter: 152 06:39:49 -4.76 -3.33 -508.305619 2 1 +2.6134 iter: 153 06:40:50 -4.89 -3.60 -508.305351 2 1 +2.6124 iter: 154 06:41:50 -4.82 -3.70 -508.309530 2 1 +2.5680 iter: 155 06:42:51 -5.08 -3.56 -508.306403 2 1 +2.5771 iter: 156 06:43:50 -5.41 -3.66 -508.308721 2 1 +2.5339 iter: 157 06:44:52 -5.54 -3.55 -508.308866 2 1 +2.5279 iter: 158 06:45:51 -5.53 -3.49 -508.310384 2 1 +2.4938 iter: 159 06:46:53 -4.42 -3.45 -508.316394 2 1 +2.2794 iter: 160 06:47:52 -5.14 -3.25 -508.316278 2 1 +2.2774 iter: 161 06:48:52 -4.98 -3.24 -508.315788 2 1 +2.2444 iter: 162 06:49:51 -4.82 -3.18 -508.310473 3 1 +2.2894 iter: 163 06:50:54 -4.80 -3.23 -508.308484 2 1 +2.3141 iter: 164 06:51:52 -4.99 -3.45 -508.308805 2 1 +2.3363 iter: 165 06:52:53 -5.20 -3.52 -508.309591 2 1 +2.3145 iter: 166 06:53:51 -5.39 -3.43 -508.309168 2 1 +2.3456 iter: 167 06:54:48 -5.70 -3.63 -508.309151 2 1 +2.3472 iter: 168 06:55:47 -5.12 -3.65 -508.310587 2 1 +2.3716 iter: 169 06:56:47 -4.98 -3.64 -508.312706 2 1 +2.3848 iter: 170 06:57:48 -5.37 -3.48 -508.312493 2 1 +2.3723 iter: 171 06:58:48 -5.60 -3.42 -508.311222 2 1 +2.3841 iter: 172 06:59:48 -5.64 -3.67 -508.312120 2 1 +2.3926 iter: 173 07:00:48 -5.22 -3.55 -508.310318 2 1 +2.3869 iter: 174 07:01:48 -5.60 -3.70 -508.310583 2 1 +2.3999 iter: 175 07:02:49 -5.80 -3.76 -508.311468 2 1 +2.4357 iter: 176 07:03:48 -5.69 -3.71 -508.309456 2 1 +2.3552 iter: 177 07:04:48 -5.25 -3.75 -508.312296 2 1 +2.4665 iter: 178 07:05:48 -5.38 -3.71 -508.313159 2 1 +2.4702 iter: 179 07:06:44 -5.89 -3.61 -508.312156 2 1 +2.4649 iter: 180 07:07:44 -5.51 -3.67 -508.311391 2 1 +2.4611 iter: 181 07:08:43 -5.49 -3.82 -508.311066 2 1 +2.4592 iter: 182 07:09:44 -5.84 -3.78 -508.310981 2 1 +2.4629 iter: 183 07:10:44 -6.37 -3.73 -508.310816 2 1 +2.4607 iter: 184 07:11:45 -6.31 -3.87 -508.310675 2 1 +2.4590 iter: 185 07:12:44 -6.87 -3.87 -508.310763 2 1 +2.4606 iter: 186 07:13:44 -6.40 -3.90 -508.310718 2 1 +2.4593 iter: 187 07:14:44 -5.76 -3.84 -508.310835 2 1 +2.4662 iter: 188 07:15:45 -5.39 -3.89 -508.311465 2 1 +2.4766 iter: 189 07:16:44 -5.54 -3.70 -508.311495 2 1 +2.4874 iter: 190 07:17:44 -6.09 -3.71 -508.311185 2 1 +2.4782 iter: 191 07:18:40 -5.77 -3.80 -508.312875 2 1 +2.4997 iter: 192 07:19:41 -5.76 -3.66 -508.310922 2 1 +2.4832 iter: 193 07:20:40 -6.10 -3.83 -508.310456 2 1 +2.4867 iter: 194 07:21:42 -6.37 -3.88 -508.310469 2 1 +2.4796 iter: 195 07:22:41 -5.71 -3.91 -508.310120 2 1 +2.4982 iter: 196 07:23:42 -5.14 -3.79 -508.310786 2 1 +2.4632 iter: 197 07:24:40 -4.82 -3.92 -508.310125 2 1 +2.5015 iter: 198 07:25:39 -5.36 -3.77 -508.310088 2 1 +2.4960 iter: 199 07:26:38 -6.40 -3.72 -508.310314 2 1 +2.5013 iter: 200 07:27:36 -5.55 -3.76 -508.310595 2 1 +2.5181 iter: 201 07:28:36 -5.37 -3.91 -508.309446 2 1 +2.4884 iter: 202 07:29:35 -5.94 -3.67 -508.309333 2 1 +2.4868 iter: 203 07:30:35 -6.00 -3.82 -508.309186 2 1 +2.4795 iter: 204 07:31:35 -5.85 -3.73 -508.309050 2 1 +2.4576 iter: 205 07:32:34 -5.66 -3.60 -508.310354 2 1 +2.5079 iter: 206 07:33:31 -5.79 -3.62 -508.310100 2 1 +2.5072 iter: 207 07:34:27 -6.01 -3.70 -508.309757 2 1 +2.5022 iter: 208 07:35:27 -6.26 -3.87 -508.309736 2 1 +2.4990 iter: 209 07:36:27 -5.82 -3.98 -508.310188 2 1 +2.5118 iter: 210 07:37:27 -5.60 -3.87 -508.310972 2 1 +2.5222 iter: 211 07:38:25 -5.95 -3.75 -508.310542 2 1 +2.5282 iter: 212 07:39:25 -6.63 -3.77 -508.310419 2 1 +2.5232 iter: 213 07:40:26 -6.19 -3.85 -508.309780 2 1 +2.5174 iter: 214 07:41:27 -6.35 -3.84 -508.309784 2 1 +2.5246 iter: 215 07:42:27 -6.09 -3.84 -508.310793 2 1 +2.5241 iter: 216 07:43:29 -6.14 -3.63 -508.310213 2 1 +2.5191 iter: 217 07:44:28 -5.67 -3.78 -508.309297 2 1 +2.5157 iter: 218 07:45:28 -6.17 -3.83 -508.309652 2 1 +2.5171 iter: 219 07:46:29 -6.28 -3.71 -508.309438 2 1 +2.5198 iter: 220 07:47:28 -6.26 -3.88 -508.309518 2 1 +2.5148 iter: 221 07:48:26 -6.64 -3.86 -508.309574 2 1 +2.5167 iter: 222 07:49:24 -6.33 -3.88 -508.309803 2 1 +2.5283 iter: 223 07:50:25 -6.09 -3.88 -508.309778 2 1 +2.5158 iter: 224 07:51:25 -6.41 -3.89 -508.309879 2 1 +2.5218 iter: 225 07:52:27 -6.05 -3.93 -508.310139 2 1 +2.5385 iter: 226 07:53:26 -5.98 -4.07 -508.309771 2 1 +2.5135 iter: 227 07:54:28 -6.04 -4.03 -508.310318 2 1 +2.5320 Converged after 227 iterations. Dipole moment: (-55.164092, -41.590370, -0.168803) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.543634) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011183) 1 O ( 0.000000, 0.000000, 0.007025) 2 O ( 0.000000, 0.000000, 0.021294) 3 O ( 0.000000, 0.000000, 0.021299) 4 O ( 0.000000, 0.000000, -0.032808) 5 O ( 0.000000, 0.000000, -0.009903) 6 O ( 0.000000, 0.000000, 0.001776) 7 O ( 0.000000, 0.000000, 0.001794) 8 O ( 0.000000, 0.000000, 0.008933) 9 O ( 0.000000, 0.000000, -0.006894) 10 O ( 0.000000, 0.000000, 0.007065) 11 O ( 0.000000, 0.000000, 0.007192) 12 O ( 0.000000, 0.000000, -0.009881) 13 O ( 0.000000, 0.000000, 0.011813) 14 O ( 0.000000, 0.000000, -0.003172) 15 O ( 0.000000, 0.000000, 0.011668) 16 O ( 0.000000, 0.000000, 0.011660) 17 O ( 0.000000, 0.000000, -0.007010) 18 O ( 0.000000, 0.000000, -0.009172) 19 O ( 0.000000, 0.000000, -0.001472) 20 O ( 0.000000, 0.000000, -0.001494) 21 O ( 0.000000, 0.000000, 0.012185) 22 O ( 0.000000, 0.000000, 0.085805) 23 O ( 0.000000, 0.000000, 0.002884) 24 O ( 0.000000, 0.000000, 0.003014) 25 O ( 0.000000, 0.000000, -0.074774) 26 O ( 0.000000, 0.000000, 0.071081) 27 O ( 0.000000, 0.000000, 0.070376) 28 O ( 0.000000, 0.000000, 0.011203) 29 O ( 0.000000, 0.000000, -0.003295) 30 O ( 0.000000, 0.000000, 0.020466) 31 O ( 0.000000, 0.000000, 0.020472) 32 O ( 0.000000, 0.000000, -0.006714) 33 O ( 0.000000, 0.000000, -0.007638) 34 O ( 0.000000, 0.000000, 0.001680) 35 O ( 0.000000, 0.000000, 0.001658) 36 O ( 0.000000, 0.000000, 0.064275) 37 O ( 0.000000, 0.000000, 0.059159) 38 O ( 0.000000, 0.000000, 0.002697) 39 O ( 0.000000, 0.000000, 0.002782) 40 O ( 0.000000, 0.000000, -0.067301) 41 O ( 0.000000, 0.000000, 0.037692) 42 O ( 0.000000, 0.000000, 0.038164) 43 O ( 0.000000, 0.000000, -0.158244) 44 O ( 0.000000, 0.000000, 0.012171) 45 O ( 0.000000, 0.000000, 0.048164) 46 Ru ( 0.000000, 0.000000, 0.478039) 47 Ru ( 0.000000, 0.000000, -0.729477) 48 Ru ( 0.000000, 0.000000, 0.059391) 49 Ru ( 0.000000, 0.000000, -0.083544) 50 Ru ( 0.000000, 0.000000, 0.090170) 51 Ru ( 0.000000, 0.000000, -0.130218) 52 Ru ( 0.000000, 0.000000, -0.049987) 53 Ru ( 0.000000, 0.000000, -0.444494) 54 Ru ( 0.000000, 0.000000, 0.176842) 55 Ru ( 0.000000, 0.000000, 0.780575) 56 Ru ( 0.000000, 0.000000, -0.004990) 57 Ru ( 0.000000, 0.000000, -0.080367) 58 Ru ( 0.000000, 0.000000, 0.234561) 59 Ru ( 0.000000, 0.000000, 0.026436) 60 Ru ( 0.000000, 0.000000, -0.440548) 61 Ru ( 0.000000, 0.000000, 0.104120) 62 Ru ( 0.000000, 0.000000, -0.464868) 63 Ru ( 0.000000, 0.000000, -0.009329) 64 Ru ( 0.000000, 0.000000, -0.052175) 65 Ru ( 0.000000, 0.000000, 0.133056) 66 Ru ( 0.000000, 0.000000, -0.190942) 67 O ( 0.000000, 0.000000, -0.060833) 68 Ni ( 0.000000, 0.000000, 1.045326) 69 Ni ( 0.000000, 0.000000, 1.284453) 70 O ( 0.000000, 0.000000, -0.010516) 71 Ni ( 0.000000, 0.000000, 0.551550) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.991214 Potential: -530.955318 External: +0.000000 XC: -380.443056 Entropy (-ST): -0.355086 Local: +23.274385 -------------------------- Free energy: -508.487861 Extrapolated: -508.310318 Dipole-layer corrected work functions: 5.658809, 6.170944 eV Spin contamination: 3.705487 electrons Fermi level: -5.91488 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05921 0.31573 -5.94997 0.22287 0 335 -6.01110 0.29088 -5.92729 0.18724 0 336 -5.94131 0.20972 -5.82869 0.05047 0 337 -5.88223 0.11410 -5.81763 0.04170 1 334 -6.02455 0.29989 -5.87877 0.10897 1 335 -6.00474 0.28594 -5.84803 0.06934 1 336 -5.99259 0.27517 -5.82592 0.04814 1 337 -5.92153 0.17774 -5.80205 0.03160 No gap Forces in eV/Ang: 0 O 0.00019 0.01747 -0.29303 1 O -0.00019 -0.03085 0.37249 2 O -0.45422 -0.01512 -0.67499 3 O 0.45408 -0.01495 -0.67505 4 O 0.00242 0.16940 0.06016 5 O 0.00422 0.03634 0.52875 6 O 0.03750 0.01116 -0.07175 7 O -0.03712 0.01102 -0.07048 8 O 0.01435 0.05279 0.21964 9 O -0.00515 0.01202 -0.02539 10 O 0.10794 0.10421 -0.01551 11 O -0.10677 0.10988 -0.01689 12 O -0.04019 -0.07343 0.03806 13 O 0.00018 -0.02587 -0.31726 14 O -0.00019 0.07443 0.57198 15 O -0.61802 -0.01163 -0.67542 16 O 0.61776 -0.01174 -0.67556 17 O -0.00123 -0.04532 -0.10313 18 O 0.00127 -0.00605 0.16104 19 O -0.05735 -0.00524 -0.03738 20 O 0.05839 -0.00422 -0.03424 21 O -0.00121 -0.38934 0.01028 22 O -0.00347 -0.02512 -0.05135 23 O -0.06579 0.02542 0.11644 24 O 0.06648 0.03080 0.11945 25 O 0.00213 0.13083 0.02830 26 O -0.12407 -0.11968 0.01003 27 O 0.10180 -0.11774 0.01467 28 O 0.00026 0.03248 -0.34931 29 O -0.00098 -0.03890 0.44924 30 O -0.38039 0.02395 -0.67690 31 O 0.38021 0.02396 -0.67704 32 O -0.00711 -0.02046 -0.08003 33 O -0.00021 -0.01288 0.54169 34 O 0.03952 -0.02951 -0.10957 35 O -0.03846 -0.03015 -0.10729 36 O -0.00595 0.11899 0.11617 37 O 0.01427 -0.03362 -0.04623 38 O 0.09670 -0.03851 0.04603 39 O -0.13034 -0.04723 0.05443 40 O 0.06831 0.02291 -0.25126 41 O 0.02606 -0.19669 -0.16807 42 O -0.03739 -0.15844 -0.17106 43 O -0.00014 0.05794 1.59639 44 O -0.00017 0.12043 1.33607 45 O -0.00023 -0.16749 1.37220 46 Ru 0.00004 -0.00879 1.59544 47 Ru 0.00031 0.15329 -2.40556 48 Ru -0.00008 -0.06942 0.07243 49 Ru -0.00179 -0.04233 -0.31916 50 Ru -0.00428 0.16378 0.16928 51 Ru 0.00134 -0.22598 0.29592 52 Ru -0.00245 0.66689 -0.23118 53 Ru -0.00878 0.46920 -0.43417 54 Ru 0.00011 0.00761 1.68834 55 Ru 0.00093 0.00633 -2.55284 56 Ru 0.00057 -0.09055 0.30437 57 Ru -0.00152 0.07107 -0.37960 58 Ru -0.00350 -0.42453 0.16125 59 Ru 0.00181 0.32440 0.19416 60 Ru -0.00119 -0.11586 0.04977 61 Ru 0.00016 0.00466 1.69148 62 Ru 0.00058 -0.16414 -2.25435 63 Ru 0.00377 0.07320 0.36005 64 Ru -0.00179 -0.06631 -0.33496 65 Ru 0.00784 0.09434 -0.34281 66 Ru 0.00586 -0.08510 0.07172 67 O -0.00105 0.07494 0.25174 68 Ni -0.00444 -0.10876 0.13972 69 Ni -0.00138 -0.18186 0.10325 70 O 0.02221 -0.07150 0.03451 71 Ni 0.00100 0.06682 0.06716 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198296 -0.019908 20.139477 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002263 0.068270 23.434133 ( 0.0000, 0.0000, 0.0000) 9 O 3.197073 0.007744 22.775401 ( 0.0000, 0.0000, 0.0000) 10 O 1.237273 1.530733 21.417003 ( 0.0000, 0.0000, 0.0000) 11 O 5.159473 1.530187 21.417423 ( 0.0000, 0.0000, 0.0000) 12 O 4.459781 1.529628 24.822446 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198257 3.087235 20.166650 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000104 3.143915 23.358995 ( 0.0000, 0.0000, 0.0000) 22 O 3.197547 3.082332 22.601346 ( 0.0000, 0.0000, 0.0000) 23 O 1.250177 4.642071 21.381323 ( 0.0000, 0.0000, 0.0000) 24 O 5.145742 4.642089 21.381793 ( 0.0000, 0.0000, 0.0000) 25 O -0.003892 3.190703 25.763555 ( 0.0000, 0.0000, 0.0000) 26 O 4.454203 4.730024 24.716846 ( 0.0000, 0.0000, 0.0000) 27 O 1.935447 4.731828 24.719614 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199346 6.224027 20.165817 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.000368 6.152648 23.333421 ( 0.0000, 0.0000, 0.0000) 37 O 3.195860 6.232143 22.569888 ( 0.0000, 0.0000, 0.0000) 38 O 1.238865 7.771309 21.432210 ( 0.0000, 0.0000, 0.0000) 39 O 5.159360 7.772064 21.434133 ( 0.0000, 0.0000, 0.0000) 40 O -0.013891 6.256046 25.935836 ( 0.0000, 0.0000, 0.0000) 41 O 4.439171 7.795871 24.786241 ( 0.0000, 0.0000, 0.0000) 42 O 1.953214 7.791477 24.790766 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001052 -0.021202 21.442191 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198361 1.500876 21.460297 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195762 -0.072704 25.050964 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002364 1.659301 24.626542 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000370 3.088055 21.404813 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197826 4.648442 21.401695 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002765 4.859790 24.779219 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000652 6.197928 21.437442 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198693 7.819629 21.462085 ( 0.0000, 0.0000, 0.0000) 67 O 3.196920 0.000501 26.737968 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.196068 6.225056 24.512944 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195819 3.131989 24.563003 ( 0.0000, 0.0000, 1.1000) 70 O 1.929981 1.529759 24.825176 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002370 7.840974 24.618104 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:57:23 -2.53 +inf -509.390771 3 1 +2.5086 iter: 2 07:58:24 -2.31 -2.12 -519.249665 3 1 +2.0378 iter: 3 07:59:24 -2.54 -1.57 -508.350925 3 1 +2.1883 iter: 4 08:00:22 -3.37 -2.80 -508.330304 3 1 +2.0897 iter: 5 08:01:21 -3.66 -2.92 -508.316717 3 1 +2.0051 iter: 6 08:02:22 -4.12 -3.11 -508.315953 2 1 +2.0535 iter: 7 08:03:22 -4.34 -3.22 -508.319231 2 1 +2.1238 iter: 8 08:04:23 -4.68 -3.28 -508.323764 2 1 +2.1956 iter: 9 08:05:23 -5.04 -3.21 -508.317239 2 1 +2.1347 iter: 10 08:06:24 -5.13 -3.38 -508.316370 2 1 +2.0971 iter: 11 08:07:25 -5.14 -3.33 -508.315690 2 1 +2.0516 iter: 12 08:08:26 -5.28 -3.31 -508.317773 2 1 +2.1144 iter: 13 08:09:27 -5.03 -3.37 -508.317742 2 1 +2.0152 iter: 14 08:10:27 -4.88 -3.29 -508.321949 2 1 +2.1139 iter: 15 08:11:27 -5.04 -3.30 -508.323461 2 1 +2.1716 iter: 16 08:12:26 -5.01 -3.31 -508.320364 2 1 +2.1064 iter: 17 08:13:24 -4.82 -3.22 -508.323886 2 1 +2.2082 iter: 18 08:14:20 -4.82 -3.37 -508.326231 2 1 +2.2569 iter: 19 08:15:18 -5.27 -3.46 -508.320971 2 1 +2.1619 iter: 20 08:16:15 -5.05 -3.45 -508.318597 2 1 +2.0631 iter: 21 08:17:14 -5.40 -3.46 -508.320917 2 1 +2.1192 iter: 22 08:18:14 -5.23 -3.50 -508.326925 3 1 +2.1512 iter: 23 08:19:13 -5.28 -3.27 -508.319854 2 1 +2.1141 iter: 24 08:20:13 -5.29 -3.54 -508.318615 2 1 +2.0796 iter: 25 08:21:12 -5.69 -3.44 -508.320388 2 1 +2.0579 iter: 26 08:22:12 -5.68 -3.40 -508.320016 2 1 +2.0635 iter: 27 08:23:12 -5.28 -3.52 -508.315877 2 1 +2.0690 iter: 28 08:24:12 -4.87 -3.72 -508.324149 2 1 +2.1173 iter: 29 08:25:12 -4.94 -3.52 -508.318640 2 1 +2.1027 iter: 30 08:26:11 -4.48 -3.60 -508.316985 2 1 +2.1353 iter: 31 08:27:08 -4.42 -3.47 -508.321485 2 1 +2.1605 iter: 32 08:28:08 -5.00 -3.77 -508.321779 2 1 +2.2164 iter: 33 08:29:07 -5.18 -3.73 -508.326633 2 1 +2.2881 iter: 34 08:30:06 -5.30 -3.55 -508.322999 2 1 +2.2302 iter: 35 08:31:08 -4.50 -3.53 -508.319865 2 1 +2.1306 iter: 36 08:32:07 -4.43 -3.36 -508.319920 2 1 +2.1409 iter: 37 08:33:07 -4.62 -3.34 -508.325004 2 1 +2.1927 iter: 38 08:34:07 -4.97 -3.23 -508.326390 2 1 +2.2646 iter: 39 08:35:07 -5.12 -3.20 -508.332979 2 1 +2.2182 iter: 40 08:36:07 -4.88 -2.97 -508.319203 2 1 +2.3437 iter: 41 08:37:07 -5.02 -3.34 -508.313815 2 1 +2.3510 iter: 42 08:38:06 -5.12 -3.48 -508.318162 2 1 +2.4644 iter: 43 08:39:02 -4.63 -3.55 -508.306275 2 1 +2.1301 iter: 44 08:40:02 -4.84 -3.40 -508.305116 2 1 +2.1256 iter: 45 08:41:01 -5.30 -3.47 -508.306419 2 1 +2.1820 iter: 46 08:42:02 -4.91 -3.50 -508.317959 3 1 +2.2577 iter: 47 08:43:03 -5.15 -3.08 -508.306075 2 1 +2.2219 iter: 48 08:44:03 -5.41 -3.68 -508.306512 2 1 +2.2510 iter: 49 08:45:02 -5.09 -3.62 -508.306942 2 1 +2.2088 iter: 50 08:46:03 -4.93 -3.61 -508.308983 2 1 +2.3414 iter: 51 08:47:03 -4.69 -3.86 -508.306497 2 1 +2.1886 iter: 52 08:48:03 -5.22 -3.67 -508.310161 2 1 +2.2839 iter: 53 08:49:02 -5.42 -3.74 -508.306822 2 1 +2.1944 iter: 54 08:50:04 -5.27 -3.67 -508.304867 2 1 +2.1045 iter: 55 08:51:03 -5.19 -3.62 -508.307686 2 1 +2.0374 iter: 56 08:52:02 -5.45 -3.34 -508.306247 2 1 +2.1280 iter: 57 08:52:57 -5.48 -3.62 -508.306331 2 1 +2.0678 iter: 58 08:53:59 -5.54 -3.59 -508.308303 2 1 +2.1593 iter: 59 08:54:58 -5.30 -3.68 -508.306959 2 1 +1.9972 iter: 60 08:55:59 -5.26 -3.68 -508.309398 2 1 +2.0629 iter: 61 08:56:58 -5.44 -3.70 -508.309537 2 1 +1.9686 iter: 62 08:57:57 -5.24 -3.55 -508.312257 2 1 +2.1173 iter: 63 08:58:56 -5.31 -3.71 -508.313400 2 1 +2.0541 iter: 64 08:59:54 -5.02 -3.73 -508.317292 2 1 +2.0506 iter: 65 09:00:53 -5.76 -3.53 -508.316120 2 1 +2.0716 iter: 66 09:01:52 -4.37 -3.55 -508.339533 2 1 +1.9932 iter: 67 09:02:52 -3.87 -3.27 -508.311756 2 1 +2.2407 iter: 68 09:03:51 -4.22 -3.42 -508.314410 2 1 +2.3779 iter: 69 09:04:49 -5.11 -3.59 -508.314658 2 1 +2.3522 iter: 70 09:05:49 -4.97 -3.69 -508.319837 2 1 +2.4208 iter: 71 09:06:47 -4.36 -3.74 -508.309942 2 1 +2.2882 iter: 72 09:07:44 -4.06 -3.46 -508.311007 2 1 +2.2762 iter: 73 09:08:42 -4.85 -3.29 -508.310627 2 1 +2.3515 iter: 74 09:09:43 -4.98 -3.50 -508.312172 2 1 +2.4413 iter: 75 09:10:41 -5.12 -3.62 -508.314394 2 1 +2.3256 iter: 76 09:11:42 -5.11 -3.18 -508.311804 2 1 +2.4578 iter: 77 09:12:40 -5.42 -3.51 -508.310424 2 1 +2.4696 iter: 78 09:13:41 -5.42 -3.65 -508.313159 2 1 +2.5308 iter: 79 09:14:39 -4.63 -3.65 -508.304988 2 1 +2.3871 iter: 80 09:15:40 -4.40 -3.64 -508.304879 2 1 +2.3942 iter: 81 09:16:38 -4.61 -3.46 -508.308131 2 1 +2.4676 iter: 82 09:17:38 -5.10 -3.72 -508.311027 2 1 +2.5170 iter: 83 09:18:36 -5.25 -3.51 -508.311957 2 1 +2.5792 iter: 84 09:19:36 -4.88 -3.70 -508.307593 2 1 +2.4816 iter: 85 09:20:34 -5.00 -3.62 -508.313271 2 1 +2.6133 iter: 86 09:21:29 -4.48 -3.49 -508.302933 2 1 +2.2433 iter: 87 09:22:27 -4.21 -3.51 -508.297741 2 1 +1.9904 iter: 88 09:23:26 -5.13 -3.50 -508.299700 2 1 +2.1125 iter: 89 09:24:25 -5.48 -3.43 -508.298243 2 1 +2.1472 iter: 90 09:25:24 -5.98 -3.51 -508.297417 2 1 +2.1237 iter: 91 09:26:23 -5.27 -3.54 -508.295017 2 1 +2.0781 iter: 92 09:27:21 -5.63 -3.60 -508.295178 2 1 +2.0882 iter: 93 09:28:21 -5.53 -3.66 -508.294577 2 1 +2.0670 iter: 94 09:29:19 -5.72 -3.71 -508.294570 2 1 +2.0562 iter: 95 09:30:18 -5.99 -3.75 -508.294622 1 1 +2.0208 iter: 96 09:31:15 -5.85 -3.76 -508.294914 2 1 +2.1004 iter: 97 09:32:13 -5.62 -3.62 -508.294666 2 1 +2.0941 iter: 98 09:33:13 -6.20 -3.82 -508.294305 2 1 +2.0784 iter: 99 09:34:10 -6.48 -3.90 -508.294185 2 1 +2.0819 iter: 100 09:35:09 -6.34 -3.91 -508.294317 2 1 +2.0544 iter: 101 09:36:04 -6.30 -3.85 -508.294313 2 1 +2.0954 iter: 102 09:37:00 -6.13 -3.97 -508.294591 2 1 +2.1386 iter: 103 09:37:58 -6.60 -3.97 -508.294464 1 1 +2.1306 iter: 104 09:38:57 -6.75 -3.98 -508.294596 2 1 +2.1359 iter: 105 09:39:55 -6.63 -3.90 -508.294527 2 1 +2.1311 iter: 106 09:40:55 -6.81 -4.01 -508.294723 2 1 +2.1354 Converged after 106 iterations. Dipole moment: (-55.220356, -42.687730, -0.170801) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.137784) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.014242) 1 O ( 0.000000, 0.000000, -0.002768) 2 O ( 0.000000, 0.000000, 0.026457) 3 O ( 0.000000, 0.000000, 0.026466) 4 O ( 0.000000, 0.000000, -0.030375) 5 O ( 0.000000, 0.000000, -0.010106) 6 O ( 0.000000, 0.000000, 0.001955) 7 O ( 0.000000, 0.000000, 0.001974) 8 O ( 0.000000, 0.000000, 0.008402) 9 O ( 0.000000, 0.000000, -0.006647) 10 O ( 0.000000, 0.000000, 0.007620) 11 O ( 0.000000, 0.000000, 0.007735) 12 O ( 0.000000, 0.000000, -0.006834) 13 O ( 0.000000, 0.000000, 0.011003) 14 O ( 0.000000, 0.000000, -0.007383) 15 O ( 0.000000, 0.000000, 0.018899) 16 O ( 0.000000, 0.000000, 0.018896) 17 O ( 0.000000, 0.000000, -0.008185) 18 O ( 0.000000, 0.000000, -0.010336) 19 O ( 0.000000, 0.000000, -0.000036) 20 O ( 0.000000, 0.000000, -0.000060) 21 O ( 0.000000, 0.000000, 0.012453) 22 O ( 0.000000, 0.000000, 0.086935) 23 O ( 0.000000, 0.000000, 0.002458) 24 O ( 0.000000, 0.000000, 0.002579) 25 O ( 0.000000, 0.000000, -0.078878) 26 O ( 0.000000, 0.000000, 0.072086) 27 O ( 0.000000, 0.000000, 0.071271) 28 O ( 0.000000, 0.000000, 0.011145) 29 O ( 0.000000, 0.000000, -0.009316) 30 O ( 0.000000, 0.000000, 0.021608) 31 O ( 0.000000, 0.000000, 0.021614) 32 O ( 0.000000, 0.000000, -0.006368) 33 O ( 0.000000, 0.000000, -0.008514) 34 O ( 0.000000, 0.000000, 0.001038) 35 O ( 0.000000, 0.000000, 0.001022) 36 O ( 0.000000, 0.000000, 0.064950) 37 O ( 0.000000, 0.000000, 0.058196) 38 O ( 0.000000, 0.000000, 0.003058) 39 O ( 0.000000, 0.000000, 0.003136) 40 O ( 0.000000, 0.000000, -0.072178) 41 O ( 0.000000, 0.000000, 0.038496) 42 O ( 0.000000, 0.000000, 0.038901) 43 O ( 0.000000, 0.000000, -0.102820) 44 O ( 0.000000, 0.000000, -0.117964) 45 O ( 0.000000, 0.000000, 0.005264) 46 Ru ( 0.000000, 0.000000, 0.412406) 47 Ru ( 0.000000, 0.000000, -0.830500) 48 Ru ( 0.000000, 0.000000, 0.038215) 49 Ru ( 0.000000, 0.000000, -0.101187) 50 Ru ( 0.000000, 0.000000, 0.097110) 51 Ru ( 0.000000, 0.000000, -0.117572) 52 Ru ( 0.000000, 0.000000, -0.055011) 53 Ru ( 0.000000, 0.000000, -0.419538) 54 Ru ( 0.000000, 0.000000, 0.374593) 55 Ru ( 0.000000, 0.000000, -0.133220) 56 Ru ( 0.000000, 0.000000, 0.066690) 57 Ru ( 0.000000, 0.000000, -0.096679) 58 Ru ( 0.000000, 0.000000, 0.229707) 59 Ru ( 0.000000, 0.000000, -0.006237) 60 Ru ( 0.000000, 0.000000, -0.465633) 61 Ru ( 0.000000, 0.000000, 0.136965) 62 Ru ( 0.000000, 0.000000, 0.093716) 63 Ru ( 0.000000, 0.000000, 0.019670) 64 Ru ( 0.000000, 0.000000, -0.062055) 65 Ru ( 0.000000, 0.000000, 0.129968) 66 Ru ( 0.000000, 0.000000, -0.162233) 67 O ( 0.000000, 0.000000, -0.063160) 68 Ni ( 0.000000, 0.000000, 1.040894) 69 Ni ( 0.000000, 0.000000, 1.280704) 70 O ( 0.000000, 0.000000, -0.007468) 71 Ni ( 0.000000, 0.000000, 0.569544) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.187175 Potential: -530.389487 External: +0.000000 XC: -380.189906 Entropy (-ST): -0.377120 Local: +23.286055 -------------------------- Free energy: -508.483283 Extrapolated: -508.294723 Dipole-layer corrected work functions: 5.670230, 6.188426 eV Spin contamination: 3.520584 electrons Fermi level: -5.92933 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07927 0.31751 -5.97328 0.23554 0 335 -5.97346 0.23578 -5.92045 0.15190 0 336 -5.94418 0.19124 -5.85132 0.05787 0 337 -5.90548 0.12766 -5.83744 0.04578 1 334 -6.03124 0.29492 -5.93299 0.17276 1 335 -6.01560 0.28294 -5.87835 0.08837 1 336 -5.97584 0.23905 -5.85301 0.05951 1 337 -5.92862 0.16548 -5.82214 0.03497 Gap: 0.004 eV Transition (v -> c): (s=1, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=337, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00022 0.02481 -0.32154 1 O -0.00026 -0.04853 0.53262 2 O -0.52886 -0.00281 -0.67270 3 O 0.52872 -0.00274 -0.67279 4 O 0.00201 0.09387 0.08535 5 O 0.00362 0.04693 0.54624 6 O 0.04489 0.01850 -0.05580 7 O -0.04449 0.01827 -0.05448 8 O 0.01429 0.08080 0.14069 9 O -0.00467 -0.00111 0.00461 10 O 0.09664 0.05739 0.00735 11 O -0.09859 0.06356 0.00605 12 O -0.02782 -0.03355 0.01585 13 O 0.00020 -0.02854 -0.28019 14 O -0.00019 0.04649 0.58912 15 O -0.43514 -0.02714 -0.65842 16 O 0.43484 -0.02726 -0.65858 17 O -0.00151 -0.00728 -0.06152 18 O 0.00105 -0.01739 0.16640 19 O -0.05369 -0.01309 -0.02302 20 O 0.05471 -0.01204 -0.01995 21 O -0.00167 -0.30614 -0.02603 22 O -0.00307 -0.01615 -0.01157 23 O -0.07162 0.00494 0.12101 24 O 0.07303 0.00861 0.12222 25 O 0.00086 0.14628 0.02285 26 O -0.09221 -0.12007 0.01742 27 O 0.08096 -0.11849 0.01773 28 O 0.00023 0.02635 -0.33949 29 O -0.00091 -0.00785 0.32765 30 O -0.44261 0.03162 -0.67438 31 O 0.44247 0.03174 -0.67455 32 O -0.00711 0.00471 -0.00585 33 O 0.00001 -0.01698 0.53775 34 O 0.02425 -0.02828 -0.09839 35 O -0.02324 -0.02880 -0.09622 36 O -0.00585 0.08298 0.03674 37 O 0.01215 -0.02315 -0.01001 38 O 0.05357 -0.01817 0.03343 39 O -0.07750 -0.02517 0.03980 40 O 0.05897 -0.00221 -0.21796 41 O -0.02526 -0.08811 -0.12545 42 O 0.01472 -0.05152 -0.13674 43 O -0.00008 0.16473 1.49430 44 O -0.00021 -0.18777 1.37084 45 O -0.00034 0.01831 1.51645 46 Ru 0.00001 -0.01703 1.64019 47 Ru 0.00052 0.04434 -2.69325 48 Ru -0.00012 -0.02487 0.06726 49 Ru -0.00172 -0.04860 -0.31807 50 Ru -0.00462 0.04998 0.13724 51 Ru 0.00045 -0.07178 0.19666 52 Ru -0.00162 0.33152 0.02742 53 Ru -0.00716 0.26808 -0.24166 54 Ru 0.00011 0.02874 1.65497 55 Ru 0.00101 0.04471 -2.25355 56 Ru 0.00041 -0.10376 0.23549 57 Ru -0.00156 0.07571 -0.37578 58 Ru -0.00161 -0.19121 0.08804 59 Ru 0.00177 0.10715 0.12385 60 Ru -0.00171 -0.02832 0.02494 61 Ru 0.00013 -0.01203 1.68134 62 Ru 0.00078 -0.07220 -2.28312 63 Ru 0.00325 0.06090 0.25984 64 Ru -0.00178 -0.06145 -0.33269 65 Ru 0.00321 0.05384 -0.20712 66 Ru 0.00164 -0.04214 0.04549 67 O -0.00010 0.06039 0.03047 68 Ni -0.00527 -0.05987 0.12648 69 Ni -0.00257 -0.12651 0.08643 70 O 0.01201 -0.03175 0.01305 71 Ni 0.00107 -0.00691 0.04670 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198369 -0.016295 20.142432 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001753 0.071052 23.439427 ( 0.0000, 0.0000, 0.0000) 9 O 3.196905 0.007750 22.775460 ( 0.0000, 0.0000, 0.0000) 10 O 1.240758 1.532944 21.417184 ( 0.0000, 0.0000, 0.0000) 11 O 5.155929 1.532616 21.417558 ( 0.0000, 0.0000, 0.0000) 12 O 4.458746 1.528292 24.823089 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198204 3.086841 20.164310 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000162 3.132707 23.358195 ( 0.0000, 0.0000, 0.0000) 22 O 3.197436 3.081724 22.600793 ( 0.0000, 0.0000, 0.0000) 23 O 1.247644 4.642319 21.385622 ( 0.0000, 0.0000, 0.0000) 24 O 5.148323 4.642474 21.386141 ( 0.0000, 0.0000, 0.0000) 25 O -0.003857 3.195864 25.764389 ( 0.0000, 0.0000, 0.0000) 26 O 4.450803 4.725745 24.717441 ( 0.0000, 0.0000, 0.0000) 27 O 1.938407 4.727606 24.720235 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199092 6.224106 20.165347 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.000159 6.155733 23.335011 ( 0.0000, 0.0000, 0.0000) 37 O 3.196301 6.231281 22.569404 ( 0.0000, 0.0000, 0.0000) 38 O 1.240927 7.770590 21.433446 ( 0.0000, 0.0000, 0.0000) 39 O 5.156410 7.771088 21.435603 ( 0.0000, 0.0000, 0.0000) 40 O -0.011756 6.256055 25.927947 ( 0.0000, 0.0000, 0.0000) 41 O 4.438451 7.792347 24.781618 ( 0.0000, 0.0000, 0.0000) 42 O 1.953555 7.789264 24.785770 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000889 -0.019019 21.447198 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198380 1.497774 21.467659 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195702 -0.059702 25.051030 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002625 1.669568 24.617247 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000306 3.080415 21.408209 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197889 4.653028 21.406358 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002824 4.858472 24.780195 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000782 6.199990 21.429579 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198766 7.817975 21.463799 ( 0.0000, 0.0000, 0.0000) 67 O 3.196913 0.002706 26.739834 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195883 6.222749 24.517501 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195732 3.127283 24.566143 ( 0.0000, 0.0000, 1.1000) 70 O 1.930445 1.528488 24.825717 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002332 7.840987 24.619841 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:43:29 -2.25 +inf -508.883616 2 1 +2.0699 iter: 2 09:44:27 -2.41 -2.22 -514.273143 3 1 +2.5369 iter: 3 09:45:27 -2.70 -1.75 -508.335505 3 1 +2.1742 iter: 4 09:46:26 -3.70 -2.89 -508.322654 3 1 +2.2015 iter: 5 09:47:25 -3.98 -3.06 -508.318522 2 1 +2.2073 iter: 6 09:48:22 -4.23 -3.19 -508.318213 3 1 +2.2198 iter: 7 09:49:22 -4.61 -3.25 -508.320775 2 1 +2.2353 iter: 8 09:50:21 -4.70 -3.20 -508.320729 3 1 +2.2436 iter: 9 09:51:18 -4.90 -3.22 -508.318515 2 1 +2.2381 iter: 10 09:52:14 -5.09 -3.37 -508.318680 2 1 +2.2358 iter: 11 09:53:13 -5.16 -3.42 -508.320954 2 1 +2.2508 iter: 12 09:54:12 -4.90 -3.41 -508.316221 2 1 +2.1951 iter: 13 09:55:11 -4.94 -3.45 -508.316621 2 1 +2.1551 iter: 14 09:56:09 -5.48 -3.40 -508.315648 2 1 +2.1149 iter: 15 09:57:08 -6.12 -3.46 -508.315378 2 1 +2.1501 iter: 16 09:58:08 -5.96 -3.53 -508.315946 2 1 +2.1216 iter: 17 09:59:07 -5.35 -3.52 -508.314458 2 1 +2.2236 iter: 18 10:00:06 -5.61 -3.54 -508.315383 2 1 +2.2596 iter: 19 10:01:05 -5.82 -3.54 -508.315925 2 1 +2.2562 iter: 20 10:02:05 -5.71 -3.52 -508.314382 2 1 +2.2727 iter: 21 10:03:03 -5.01 -3.64 -508.313038 2 1 +2.3310 iter: 22 10:03:59 -5.24 -3.58 -508.315041 2 1 +2.3302 iter: 23 10:04:56 -5.73 -3.63 -508.314837 2 1 +2.3631 iter: 24 10:05:56 -5.75 -3.62 -508.317137 2 1 +2.4012 iter: 25 10:06:55 -5.28 -3.63 -508.313743 2 1 +2.3220 iter: 26 10:07:54 -5.07 -3.55 -508.312711 2 1 +2.2838 iter: 27 10:08:52 -5.70 -3.56 -508.314045 2 1 +2.3021 iter: 28 10:09:52 -5.67 -3.57 -508.315664 2 1 +2.3354 iter: 29 10:10:51 -5.57 -3.41 -508.312971 2 1 +2.2930 iter: 30 10:11:50 -5.59 -3.60 -508.310798 2 1 +2.2506 iter: 31 10:12:48 -5.62 -3.62 -508.313826 2 1 +2.3330 iter: 32 10:13:47 -6.06 -3.65 -508.312671 2 1 +2.2879 iter: 33 10:14:44 -5.70 -3.64 -508.310740 2 1 +2.1962 iter: 34 10:15:44 -6.14 -3.64 -508.311767 2 1 +2.2283 iter: 35 10:16:42 -6.23 -3.67 -508.312402 2 1 +2.2337 iter: 36 10:17:37 -6.28 -3.65 -508.312723 2 1 +2.2534 iter: 37 10:18:34 -6.06 -3.70 -508.311469 2 1 +2.2066 iter: 38 10:19:33 -6.44 -3.68 -508.311517 2 1 +2.1930 iter: 39 10:20:32 -6.59 -3.69 -508.311813 2 1 +2.1915 iter: 40 10:21:31 -6.07 -3.71 -508.312424 2 1 +2.1947 iter: 41 10:22:31 -6.40 -3.76 -508.312443 2 1 +2.1988 iter: 42 10:23:29 -6.37 -3.68 -508.311788 2 1 +2.2098 iter: 43 10:24:28 -6.37 -3.78 -508.312230 2 1 +2.2042 iter: 44 10:25:26 -5.73 -3.83 -508.311154 2 1 +2.2262 iter: 45 10:26:26 -6.46 -3.70 -508.311497 2 1 +2.2355 iter: 46 10:27:23 -6.52 -3.76 -508.310972 2 1 +2.2198 iter: 47 10:28:23 -6.12 -3.78 -508.311879 2 1 +2.2371 iter: 48 10:29:19 -5.83 -3.92 -508.310571 2 1 +2.2005 iter: 49 10:30:20 -5.68 -4.05 -508.312935 2 1 +2.2596 iter: 50 10:31:18 -6.25 -3.94 -508.312652 2 1 +2.2489 iter: 51 10:32:18 -6.12 -4.08 -508.312944 2 1 +2.2323 Converged after 51 iterations. Dipole moment: (-55.339526, -44.257001, -0.168278) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.210281) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.013158) 1 O ( 0.000000, 0.000000, -0.001349) 2 O ( 0.000000, 0.000000, 0.022796) 3 O ( 0.000000, 0.000000, 0.022804) 4 O ( 0.000000, 0.000000, -0.030371) 5 O ( 0.000000, 0.000000, -0.010052) 6 O ( 0.000000, 0.000000, 0.001775) 7 O ( 0.000000, 0.000000, 0.001797) 8 O ( 0.000000, 0.000000, 0.007480) 9 O ( 0.000000, 0.000000, -0.005454) 10 O ( 0.000000, 0.000000, 0.008205) 11 O ( 0.000000, 0.000000, 0.008299) 12 O ( 0.000000, 0.000000, -0.003615) 13 O ( 0.000000, 0.000000, 0.010115) 14 O ( 0.000000, 0.000000, -0.005694) 15 O ( 0.000000, 0.000000, 0.017643) 16 O ( 0.000000, 0.000000, 0.017640) 17 O ( 0.000000, 0.000000, -0.007814) 18 O ( 0.000000, 0.000000, -0.010644) 19 O ( 0.000000, 0.000000, -0.000074) 20 O ( 0.000000, 0.000000, -0.000091) 21 O ( 0.000000, 0.000000, 0.012528) 22 O ( 0.000000, 0.000000, 0.084204) 23 O ( 0.000000, 0.000000, 0.002607) 24 O ( 0.000000, 0.000000, 0.002713) 25 O ( 0.000000, 0.000000, -0.082951) 26 O ( 0.000000, 0.000000, 0.072817) 27 O ( 0.000000, 0.000000, 0.071922) 28 O ( 0.000000, 0.000000, 0.011752) 29 O ( 0.000000, 0.000000, -0.009787) 30 O ( 0.000000, 0.000000, 0.019545) 31 O ( 0.000000, 0.000000, 0.019552) 32 O ( 0.000000, 0.000000, -0.006108) 33 O ( 0.000000, 0.000000, -0.007364) 34 O ( 0.000000, 0.000000, 0.001053) 35 O ( 0.000000, 0.000000, 0.001045) 36 O ( 0.000000, 0.000000, 0.068689) 37 O ( 0.000000, 0.000000, 0.058741) 38 O ( 0.000000, 0.000000, 0.002926) 39 O ( 0.000000, 0.000000, 0.002999) 40 O ( 0.000000, 0.000000, -0.077018) 41 O ( 0.000000, 0.000000, 0.039253) 42 O ( 0.000000, 0.000000, 0.039507) 43 O ( 0.000000, 0.000000, -0.092931) 44 O ( 0.000000, 0.000000, -0.110349) 45 O ( 0.000000, 0.000000, 0.012660) 46 Ru ( 0.000000, 0.000000, 0.348431) 47 Ru ( 0.000000, 0.000000, -0.773489) 48 Ru ( 0.000000, 0.000000, 0.034689) 49 Ru ( 0.000000, 0.000000, -0.094025) 50 Ru ( 0.000000, 0.000000, 0.090258) 51 Ru ( 0.000000, 0.000000, -0.123934) 52 Ru ( 0.000000, 0.000000, -0.060291) 53 Ru ( 0.000000, 0.000000, -0.391773) 54 Ru ( 0.000000, 0.000000, 0.331318) 55 Ru ( 0.000000, 0.000000, -0.116334) 56 Ru ( 0.000000, 0.000000, 0.060655) 57 Ru ( 0.000000, 0.000000, -0.091035) 58 Ru ( 0.000000, 0.000000, 0.237229) 59 Ru ( 0.000000, 0.000000, -0.014670) 60 Ru ( 0.000000, 0.000000, -0.497756) 61 Ru ( 0.000000, 0.000000, 0.152272) 62 Ru ( 0.000000, 0.000000, 0.120297) 63 Ru ( 0.000000, 0.000000, 0.011120) 64 Ru ( 0.000000, 0.000000, -0.054899) 65 Ru ( 0.000000, 0.000000, 0.116495) 66 Ru ( 0.000000, 0.000000, -0.140285) 67 O ( 0.000000, 0.000000, -0.065965) 68 Ni ( 0.000000, 0.000000, 1.032570) 69 Ni ( 0.000000, 0.000000, 1.279734) 70 O ( 0.000000, 0.000000, -0.004213) 71 Ni ( 0.000000, 0.000000, 0.634711) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.432214 Potential: -530.571600 External: +0.000000 XC: -380.264717 Entropy (-ST): -0.378182 Local: +23.280251 -------------------------- Free energy: -508.502035 Extrapolated: -508.312944 Dipole-layer corrected work functions: 5.670292, 6.180833 eV Spin contamination: 3.400727 electrons Fermi level: -5.92556 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07897 0.31852 -5.96548 0.22988 0 335 -5.97604 0.24431 -5.91260 0.14519 0 336 -5.94174 0.19340 -5.84124 0.05208 0 337 -5.89787 0.12166 -5.83319 0.04539 1 334 -6.02685 0.29449 -5.91969 0.15689 1 335 -6.01426 0.28498 -5.87901 0.09424 1 336 -5.97876 0.24781 -5.84612 0.05652 1 337 -5.92706 0.16917 -5.82056 0.03637 No gap Forces in eV/Ang: 0 O 0.00024 0.02512 -0.32684 1 O -0.00025 -0.05069 0.53293 2 O -0.53075 -0.00022 -0.67413 3 O 0.53060 -0.00015 -0.67426 4 O 0.00021 0.03765 0.05218 5 O 0.00238 0.05527 0.57942 6 O 0.04519 0.01639 -0.06290 7 O -0.04465 0.01606 -0.06152 8 O 0.00900 0.09335 0.00482 9 O -0.00290 -0.01943 0.04824 10 O 0.05879 -0.03227 0.03495 11 O -0.06390 -0.02806 0.03325 12 O -0.00068 0.04955 -0.02095 13 O 0.00027 -0.02577 -0.28149 14 O -0.00018 0.02139 0.59662 15 O -0.42127 -0.02676 -0.66071 16 O 0.42100 -0.02687 -0.66088 17 O -0.00125 0.03680 0.03843 18 O 0.00081 -0.02942 0.17620 19 O -0.05173 -0.01113 -0.02576 20 O 0.05271 -0.01020 -0.02304 21 O -0.00233 -0.07030 -0.09897 22 O -0.00205 -0.00104 0.05908 23 O -0.06361 -0.02635 0.09625 24 O 0.06592 -0.02541 0.09504 25 O -0.00197 0.12894 0.02327 26 O -0.01522 -0.09691 0.01469 27 O 0.03224 -0.10217 0.01020 28 O 0.00019 0.01892 -0.34094 29 O -0.00068 0.00949 0.34683 30 O -0.44194 0.02839 -0.67776 31 O 0.44183 0.02847 -0.67794 32 O -0.00571 0.00322 0.03175 33 O 0.00028 -0.01735 0.49777 34 O 0.02268 -0.02524 -0.09309 35 O -0.02172 -0.02555 -0.09117 36 O -0.00488 0.02541 -0.07379 37 O 0.00740 -0.01024 0.06800 38 O -0.01426 0.01086 0.00747 39 O 0.01333 0.00719 0.00813 40 O 0.03298 0.01289 -0.09192 41 O -0.09914 0.07934 -0.04870 42 O 0.09240 0.09788 -0.06729 43 O -0.00007 0.14935 1.44054 44 O -0.00020 -0.19239 1.39114 45 O -0.00027 0.03975 1.49563 46 Ru 0.00001 -0.01803 1.66058 47 Ru 0.00051 0.05117 -2.67774 48 Ru -0.00004 -0.01701 0.09840 49 Ru -0.00171 -0.05371 -0.30430 50 Ru -0.00461 -0.03798 0.07532 51 Ru -0.00156 0.03612 0.01627 52 Ru -0.00297 -0.12096 0.04880 53 Ru -0.00277 -0.04742 0.05635 54 Ru 0.00009 0.01801 1.65112 55 Ru 0.00090 0.04730 -2.24793 56 Ru 0.00033 -0.11005 0.24710 57 Ru -0.00165 0.06224 -0.37851 58 Ru 0.00107 0.04604 -0.02405 59 Ru 0.00131 -0.08213 -0.00806 60 Ru -0.00143 0.01214 -0.07222 61 Ru 0.00012 -0.00160 1.68504 62 Ru 0.00063 -0.08524 -2.30807 63 Ru 0.00251 0.06860 0.24255 64 Ru -0.00169 -0.03697 -0.33741 65 Ru -0.00303 0.00349 -0.00866 66 Ru -0.00570 0.03453 0.00232 67 O 0.00202 0.05193 -0.00155 68 Ni -0.00594 -0.00613 0.09373 69 Ni -0.00451 -0.03998 0.06122 70 O -0.00848 0.04903 -0.02057 71 Ni 0.00044 -0.10290 -0.02166 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198383 -0.015063 20.143622 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001540 0.072857 23.440391 ( 0.0000, 0.0000, 0.0000) 9 O 3.196835 0.007470 22.776170 ( 0.0000, 0.0000, 0.0000) 10 O 1.242191 1.532835 21.417716 ( 0.0000, 0.0000, 0.0000) 11 O 5.154413 1.532603 21.418057 ( 0.0000, 0.0000, 0.0000) 12 O 4.458567 1.528807 24.822892 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198178 3.087295 20.164506 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000206 3.129874 23.356597 ( 0.0000, 0.0000, 0.0000) 22 O 3.197388 3.081606 22.601569 ( 0.0000, 0.0000, 0.0000) 23 O 1.246300 4.641978 21.387728 ( 0.0000, 0.0000, 0.0000) 24 O 5.149708 4.642170 21.388238 ( 0.0000, 0.0000, 0.0000) 25 O -0.003881 3.198585 25.764880 ( 0.0000, 0.0000, 0.0000) 26 O 4.450028 4.723623 24.717742 ( 0.0000, 0.0000, 0.0000) 27 O 1.939367 4.725412 24.720478 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198967 6.224124 20.165648 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.000053 6.156631 23.334221 ( 0.0000, 0.0000, 0.0000) 37 O 3.196483 6.230981 22.570335 ( 0.0000, 0.0000, 0.0000) 38 O 1.241072 7.770622 21.433760 ( 0.0000, 0.0000, 0.0000) 39 O 5.156108 7.771024 21.435965 ( 0.0000, 0.0000, 0.0000) 40 O -0.010921 6.256302 25.925333 ( 0.0000, 0.0000, 0.0000) 41 O 4.436888 7.792899 24.780127 ( 0.0000, 0.0000, 0.0000) 42 O 1.954957 7.790293 24.783949 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000794 -0.019105 21.449141 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198360 1.497630 21.469130 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195645 -0.059165 25.051353 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002708 1.670633 24.616475 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000310 3.079645 21.408443 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197919 4.652772 21.407016 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002854 4.858322 24.779248 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000762 6.200408 21.428092 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198695 7.818206 21.464124 ( 0.0000, 0.0000, 0.0000) 67 O 3.196942 0.003856 26.740460 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195766 6.222241 24.519635 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195651 3.125894 24.567575 ( 0.0000, 0.0000, 1.1000) 70 O 1.930396 1.529004 24.825509 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002319 7.839509 24.619784 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:34:48 -3.33 +inf -508.580033 3 1 +2.1695 iter: 2 10:35:45 -2.96 -2.39 -510.624710 3 1 +2.7202 iter: 3 10:36:44 -3.09 -1.97 -508.342875 3 1 +2.2667 iter: 4 10:37:42 -4.00 -2.85 -508.317827 3 1 +2.2914 iter: 5 10:38:42 -4.33 -3.27 -508.316811 2 1 +2.2846 iter: 6 10:39:40 -4.81 -3.45 -508.317450 2 1 +2.2883 iter: 7 10:40:39 -5.00 -3.62 -508.320917 2 1 +2.3123 iter: 8 10:41:36 -5.58 -3.55 -508.319993 2 1 +2.3148 iter: 9 10:42:36 -5.33 -3.71 -508.321651 2 1 +2.3505 iter: 10 10:43:33 -6.08 -3.77 -508.321642 2 1 +2.3399 iter: 11 10:44:33 -5.38 -3.77 -508.325668 2 1 +2.4197 iter: 12 10:45:30 -5.80 -3.47 -508.324519 2 1 +2.3969 iter: 13 10:46:27 -5.44 -3.74 -508.328242 2 1 +2.4895 iter: 14 10:47:22 -4.91 -3.61 -508.321332 2 1 +2.2491 iter: 15 10:48:19 -4.98 -3.95 -508.320599 2 1 +2.1431 iter: 16 10:49:18 -5.70 -3.88 -508.321304 2 1 +2.1597 iter: 17 10:50:15 -5.45 -3.91 -508.320332 2 1 +2.0816 iter: 18 10:51:15 -5.50 -3.79 -508.320802 2 1 +2.0913 iter: 19 10:52:12 -5.65 -3.84 -508.320424 2 1 +2.0360 iter: 20 10:53:10 -5.63 -3.77 -508.321045 2 1 +2.0102 iter: 21 10:54:09 -4.93 -3.82 -508.322812 2 1 +2.0578 iter: 22 10:55:08 -5.33 -3.37 -508.319173 2 1 +2.0096 iter: 23 10:56:06 -5.82 -3.78 -508.319180 2 1 +1.9942 iter: 24 10:57:06 -5.76 -3.78 -508.318701 2 1 +1.9719 iter: 25 10:58:04 -5.93 -3.86 -508.318119 2 1 +1.9831 iter: 26 10:59:03 -5.75 -3.95 -508.317827 2 1 +1.9341 iter: 27 11:00:02 -5.12 -3.92 -508.319737 2 1 +2.1192 iter: 28 11:01:00 -5.55 -3.78 -508.319548 2 1 +2.0721 iter: 29 11:01:58 -5.54 -3.90 -508.320218 2 1 +2.0770 iter: 30 11:02:54 -5.13 -3.86 -508.318021 2 1 +2.0219 iter: 31 11:03:51 -5.59 -3.94 -508.318747 2 1 +1.9854 iter: 32 11:04:50 -5.29 -3.96 -508.318265 2 1 +2.0608 iter: 33 11:05:48 -4.86 -3.80 -508.318416 2 1 +2.1397 iter: 34 11:06:47 -5.27 -3.74 -508.318419 2 1 +2.1620 iter: 35 11:07:46 -5.75 -3.76 -508.319023 2 1 +2.1809 iter: 36 11:08:44 -6.00 -3.71 -508.318253 2 1 +2.1857 iter: 37 11:09:42 -5.99 -3.69 -508.317431 2 1 +2.1888 iter: 38 11:10:40 -6.38 -3.83 -508.317351 2 1 +2.1941 iter: 39 11:11:40 -6.15 -3.87 -508.317109 2 1 +2.2025 iter: 40 11:12:37 -6.28 -3.88 -508.317154 2 1 +2.1981 iter: 41 11:13:37 -6.41 -4.01 -508.317514 2 1 +2.1981 Converged after 41 iterations. Dipole moment: (-55.381267, -44.553881, -0.169401) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.187457) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.014485) 1 O ( 0.000000, 0.000000, -0.002608) 2 O ( 0.000000, 0.000000, 0.025055) 3 O ( 0.000000, 0.000000, 0.025064) 4 O ( 0.000000, 0.000000, -0.030256) 5 O ( 0.000000, 0.000000, -0.010203) 6 O ( 0.000000, 0.000000, 0.001828) 7 O ( 0.000000, 0.000000, 0.001847) 8 O ( 0.000000, 0.000000, 0.007191) 9 O ( 0.000000, 0.000000, -0.005204) 10 O ( 0.000000, 0.000000, 0.008087) 11 O ( 0.000000, 0.000000, 0.008172) 12 O ( 0.000000, 0.000000, -0.003513) 13 O ( 0.000000, 0.000000, 0.010427) 14 O ( 0.000000, 0.000000, -0.007160) 15 O ( 0.000000, 0.000000, 0.018652) 16 O ( 0.000000, 0.000000, 0.018650) 17 O ( 0.000000, 0.000000, -0.007619) 18 O ( 0.000000, 0.000000, -0.011286) 19 O ( 0.000000, 0.000000, -0.000063) 20 O ( 0.000000, 0.000000, -0.000080) 21 O ( 0.000000, 0.000000, 0.013615) 22 O ( 0.000000, 0.000000, 0.084118) 23 O ( 0.000000, 0.000000, 0.002634) 24 O ( 0.000000, 0.000000, 0.002733) 25 O ( 0.000000, 0.000000, -0.083383) 26 O ( 0.000000, 0.000000, 0.073491) 27 O ( 0.000000, 0.000000, 0.072700) 28 O ( 0.000000, 0.000000, 0.012014) 29 O ( 0.000000, 0.000000, -0.009532) 30 O ( 0.000000, 0.000000, 0.021238) 31 O ( 0.000000, 0.000000, 0.021245) 32 O ( 0.000000, 0.000000, -0.006229) 33 O ( 0.000000, 0.000000, -0.007823) 34 O ( 0.000000, 0.000000, 0.001135) 35 O ( 0.000000, 0.000000, 0.001127) 36 O ( 0.000000, 0.000000, 0.069109) 37 O ( 0.000000, 0.000000, 0.059147) 38 O ( 0.000000, 0.000000, 0.002786) 39 O ( 0.000000, 0.000000, 0.002856) 40 O ( 0.000000, 0.000000, -0.080756) 41 O ( 0.000000, 0.000000, 0.039054) 42 O ( 0.000000, 0.000000, 0.039254) 43 O ( 0.000000, 0.000000, -0.098554) 44 O ( 0.000000, 0.000000, -0.116648) 45 O ( 0.000000, 0.000000, 0.008529) 46 Ru ( 0.000000, 0.000000, 0.395593) 47 Ru ( 0.000000, 0.000000, -0.839169) 48 Ru ( 0.000000, 0.000000, 0.034313) 49 Ru ( 0.000000, 0.000000, -0.095858) 50 Ru ( 0.000000, 0.000000, 0.085258) 51 Ru ( 0.000000, 0.000000, -0.119703) 52 Ru ( 0.000000, 0.000000, -0.058892) 53 Ru ( 0.000000, 0.000000, -0.383726) 54 Ru ( 0.000000, 0.000000, 0.350772) 55 Ru ( 0.000000, 0.000000, -0.124094) 56 Ru ( 0.000000, 0.000000, 0.066472) 57 Ru ( 0.000000, 0.000000, -0.094150) 58 Ru ( 0.000000, 0.000000, 0.236802) 59 Ru ( 0.000000, 0.000000, -0.017903) 60 Ru ( 0.000000, 0.000000, -0.508636) 61 Ru ( 0.000000, 0.000000, 0.150127) 62 Ru ( 0.000000, 0.000000, 0.108593) 63 Ru ( 0.000000, 0.000000, 0.016773) 64 Ru ( 0.000000, 0.000000, -0.057897) 65 Ru ( 0.000000, 0.000000, 0.121706) 66 Ru ( 0.000000, 0.000000, -0.136514) 67 O ( 0.000000, 0.000000, -0.065324) 68 Ni ( 0.000000, 0.000000, 1.036558) 69 Ni ( 0.000000, 0.000000, 1.280954) 70 O ( 0.000000, 0.000000, -0.004062) 71 Ni ( 0.000000, 0.000000, 0.633319) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.531862 Potential: -530.609409 External: +0.000000 XC: -380.330557 Entropy (-ST): -0.376407 Local: +23.278794 -------------------------- Free energy: -508.505718 Extrapolated: -508.317514 Dipole-layer corrected work functions: 5.667932, 6.181879 eV Spin contamination: 3.508776 electrons Fermi level: -5.92491 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07700 0.31814 -5.96754 0.23371 0 335 -5.97326 0.24151 -5.91065 0.14307 0 336 -5.93878 0.18965 -5.84644 0.05743 0 337 -5.89976 0.12562 -5.83319 0.04591 1 334 -6.02625 0.29453 -5.92649 0.16931 1 335 -6.01547 0.28650 -5.87723 0.09272 1 336 -5.97617 0.24534 -5.84515 0.05622 1 337 -5.92534 0.16740 -5.81809 0.03521 No gap Forces in eV/Ang: 0 O 0.00026 0.02484 -0.32134 1 O -0.00027 -0.04380 0.54575 2 O -0.53598 -0.00519 -0.67720 3 O 0.53585 -0.00513 -0.67731 4 O -0.00021 0.04945 0.06358 5 O 0.00186 0.05438 0.56315 6 O 0.04496 0.01634 -0.05796 7 O -0.04444 0.01602 -0.05658 8 O 0.00888 0.11352 -0.01273 9 O -0.00292 -0.00972 0.05060 10 O 0.06685 -0.03590 0.03879 11 O -0.07411 -0.03163 0.03693 12 O -0.01162 0.07329 -0.01344 13 O 0.00022 -0.02557 -0.27829 14 O -0.00020 0.02036 0.61288 15 O -0.41477 -0.02232 -0.65895 16 O 0.41452 -0.02241 -0.65910 17 O -0.00138 0.05177 0.03866 18 O 0.00081 -0.03126 0.17046 19 O -0.05250 -0.01310 -0.02408 20 O 0.05346 -0.01223 -0.02151 21 O -0.00240 -0.13206 -0.09863 22 O -0.00239 -0.00839 0.05574 23 O -0.07207 -0.02784 0.10078 24 O 0.07398 -0.02588 0.09841 25 O -0.00400 0.16893 0.01695 26 O -0.01736 -0.10366 0.01808 27 O 0.04269 -0.11245 0.01102 28 O 0.00015 0.01886 -0.34010 29 O -0.00058 0.00190 0.33794 30 O -0.42913 0.02900 -0.67521 31 O 0.42902 0.02908 -0.67538 32 O -0.00647 0.00533 0.04402 33 O 0.00040 -0.01974 0.51054 34 O 0.01972 -0.02266 -0.09060 35 O -0.01881 -0.02293 -0.08879 36 O -0.00597 0.09493 -0.05082 37 O 0.00753 -0.01578 0.05245 38 O -0.01633 0.01267 0.01088 39 O 0.01518 0.00811 0.01088 40 O 0.03410 0.05235 -0.14503 41 O -0.10635 0.07706 -0.04886 42 O 0.09300 0.09677 -0.06161 43 O -0.00009 0.17144 1.42824 44 O -0.00020 -0.20073 1.41766 45 O -0.00024 0.02445 1.55840 46 Ru 0.00001 -0.03081 1.65252 47 Ru 0.00052 0.07098 -2.68380 48 Ru 0.00014 -0.01069 0.11326 49 Ru -0.00162 -0.05740 -0.29877 50 Ru -0.00121 -0.01564 0.04367 51 Ru -0.00216 0.03163 -0.00307 52 Ru -0.00525 -0.09655 0.04905 53 Ru -0.00024 -0.06212 0.06238 54 Ru 0.00010 0.02277 1.63972 55 Ru 0.00083 0.03435 -2.22563 56 Ru 0.00025 -0.11406 0.26572 57 Ru -0.00159 0.05545 -0.37888 58 Ru 0.00083 0.02936 -0.01769 59 Ru 0.00081 -0.05030 0.01566 60 Ru 0.00052 0.00733 -0.03732 61 Ru 0.00012 0.00660 1.67023 62 Ru 0.00060 -0.09504 -2.26488 63 Ru 0.00200 0.07183 0.25546 64 Ru -0.00153 -0.02555 -0.34006 65 Ru -0.00335 -0.01076 0.01057 66 Ru -0.00365 0.01836 0.01635 67 O 0.00279 0.06876 0.00097 68 Ni -0.00370 -0.01521 0.07992 69 Ni -0.00427 -0.02763 0.06119 70 O 0.00005 0.07317 -0.01169 71 Ni 0.00164 -0.08480 -0.01464 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198386 -0.010876 20.147901 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000931 0.079897 23.441198 ( 0.0000, 0.0000, 0.0000) 9 O 3.196631 0.007194 22.778783 ( 0.0000, 0.0000, 0.0000) 10 O 1.246898 1.531676 21.419795 ( 0.0000, 0.0000, 0.0000) 11 O 5.149279 1.531729 21.420021 ( 0.0000, 0.0000, 0.0000) 12 O 4.457408 1.532597 24.822593 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198089 3.090041 20.165740 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000348 3.118275 23.351303 ( 0.0000, 0.0000, 0.0000) 22 O 3.197222 3.080817 22.604140 ( 0.0000, 0.0000, 0.0000) 23 O 1.241646 4.640632 21.394323 ( 0.0000, 0.0000, 0.0000) 24 O 5.154466 4.640991 21.394708 ( 0.0000, 0.0000, 0.0000) 25 O -0.004115 3.209645 25.765919 ( 0.0000, 0.0000, 0.0000) 26 O 4.447992 4.716819 24.718894 ( 0.0000, 0.0000, 0.0000) 27 O 1.942734 4.718091 24.721234 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198540 6.224349 20.167741 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000342 6.163970 23.332741 ( 0.0000, 0.0000, 0.0000) 37 O 3.197016 6.229755 22.572542 ( 0.0000, 0.0000, 0.0000) 38 O 1.240926 7.771039 21.434797 ( 0.0000, 0.0000, 0.0000) 39 O 5.155902 7.771105 21.437062 ( 0.0000, 0.0000, 0.0000) 40 O -0.008461 6.259936 25.914337 ( 0.0000, 0.0000, 0.0000) 41 O 4.431137 7.795495 24.776067 ( 0.0000, 0.0000, 0.0000) 42 O 1.959770 7.794325 24.779255 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000750 -0.018401 21.452395 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198243 1.497665 21.471074 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195303 -0.058756 25.052769 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002753 1.670784 24.616482 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000323 3.077733 21.408882 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197970 4.652944 21.409881 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002804 4.857854 24.778282 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000634 6.200323 21.426238 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198578 7.818236 21.465841 ( 0.0000, 0.0000, 0.0000) 67 O 3.197098 0.008494 26.742107 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195564 6.220408 24.524937 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195410 3.123113 24.571765 ( 0.0000, 0.0000, 1.1000) 70 O 1.930729 1.532813 24.825297 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002200 7.835674 24.619700 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:16:09 -2.35 +inf -517.219892 3 1 +1.6133 iter: 2 11:17:10 -1.29 -1.62 -618.543947 33 1 +1.3413 iter: 3 11:18:10 -1.57 -1.19 -509.542314 36 1 +1.7028 iter: 4 11:19:11 -2.36 -2.10 -508.677959 4 1 +1.6904 iter: 5 11:20:11 -2.55 -2.37 -508.333622 3 1 +1.5507 iter: 6 11:21:12 -3.39 -2.65 -508.320536 3 1 +1.4998 iter: 7 11:22:12 -3.40 -2.81 -508.302192 3 1 +1.3307 iter: 8 11:23:14 -4.32 -2.95 -508.283680 2 1 +1.4894 iter: 9 11:24:14 -4.25 -3.08 -508.276017 3 1 +1.6774 iter: 10 11:25:15 -4.32 -3.14 -508.289177 2 1 +1.7081 iter: 11 11:26:15 -4.10 -3.27 -508.311552 3 1 +1.6381 iter: 12 11:27:15 -4.59 -3.18 -508.293062 2 1 +1.6527 iter: 13 11:28:12 -5.19 -3.30 -508.300034 2 1 +1.5478 iter: 14 11:29:11 -5.16 -3.32 -508.304105 3 1 +1.5410 iter: 15 11:30:11 -5.09 -3.29 -508.302294 2 1 +1.4116 iter: 16 11:31:12 -4.14 -3.32 -508.316620 2 1 +1.8915 iter: 17 11:32:13 -4.30 -3.30 -508.320544 2 1 +1.8984 iter: 18 11:33:14 -4.11 -3.35 -508.331207 2 1 +1.8471 iter: 19 11:34:14 -4.91 -3.31 -508.330435 2 1 +1.7895 iter: 20 11:35:15 -4.49 -3.25 -508.339402 2 1 +1.8638 iter: 21 11:36:16 -4.48 -3.18 -508.344848 3 1 +1.7106 iter: 22 11:37:16 -4.54 -2.98 -508.328938 2 1 +1.8457 iter: 23 11:38:17 -4.30 -3.35 -508.326873 2 1 +1.8690 iter: 24 11:39:16 -4.92 -3.30 -508.328824 2 1 +1.7199 iter: 25 11:40:18 -4.66 -3.40 -508.320404 2 1 +2.0917 iter: 26 11:41:16 -4.89 -3.49 -508.321167 2 1 +2.1509 iter: 27 11:42:17 -4.98 -3.46 -508.323696 2 1 +2.1656 iter: 28 11:43:13 -5.17 -3.31 -508.321311 2 1 +2.1363 iter: 29 11:44:14 -5.43 -3.54 -508.321039 2 1 +2.1122 iter: 30 11:45:13 -5.49 -3.69 -508.321295 2 1 +2.0840 iter: 31 11:46:15 -5.69 -3.73 -508.321224 2 1 +2.0796 iter: 32 11:47:15 -5.97 -3.86 -508.321778 2 1 +2.0248 iter: 33 11:48:17 -5.36 -3.80 -508.321876 2 1 +2.1909 iter: 34 11:49:16 -5.66 -3.90 -508.322351 2 1 +2.1981 iter: 35 11:50:17 -6.24 -3.99 -508.321746 2 1 +2.1741 iter: 36 11:51:16 -6.05 -4.02 -508.322366 2 1 +2.1752 Converged after 36 iterations. Dipole moment: (-55.512232, -45.658885, -0.160044) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.190168) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.014798) 1 O ( 0.000000, 0.000000, -0.002535) 2 O ( 0.000000, 0.000000, 0.026273) 3 O ( 0.000000, 0.000000, 0.026282) 4 O ( 0.000000, 0.000000, -0.029593) 5 O ( 0.000000, 0.000000, -0.010502) 6 O ( 0.000000, 0.000000, 0.001712) 7 O ( 0.000000, 0.000000, 0.001724) 8 O ( 0.000000, 0.000000, 0.004897) 9 O ( 0.000000, 0.000000, -0.003681) 10 O ( 0.000000, 0.000000, 0.007893) 11 O ( 0.000000, 0.000000, 0.007958) 12 O ( 0.000000, 0.000000, -0.002784) 13 O ( 0.000000, 0.000000, 0.011628) 14 O ( 0.000000, 0.000000, -0.008284) 15 O ( 0.000000, 0.000000, 0.018537) 16 O ( 0.000000, 0.000000, 0.018539) 17 O ( 0.000000, 0.000000, -0.007358) 18 O ( 0.000000, 0.000000, -0.011048) 19 O ( 0.000000, 0.000000, -0.000255) 20 O ( 0.000000, 0.000000, -0.000271) 21 O ( 0.000000, 0.000000, 0.013342) 22 O ( 0.000000, 0.000000, 0.083477) 23 O ( 0.000000, 0.000000, 0.002883) 24 O ( 0.000000, 0.000000, 0.002966) 25 O ( 0.000000, 0.000000, -0.089367) 26 O ( 0.000000, 0.000000, 0.073225) 27 O ( 0.000000, 0.000000, 0.072914) 28 O ( 0.000000, 0.000000, 0.011483) 29 O ( 0.000000, 0.000000, -0.009960) 30 O ( 0.000000, 0.000000, 0.021666) 31 O ( 0.000000, 0.000000, 0.021669) 32 O ( 0.000000, 0.000000, -0.006409) 33 O ( 0.000000, 0.000000, -0.007970) 34 O ( 0.000000, 0.000000, 0.001130) 35 O ( 0.000000, 0.000000, 0.001125) 36 O ( 0.000000, 0.000000, 0.072661) 37 O ( 0.000000, 0.000000, 0.059802) 38 O ( 0.000000, 0.000000, 0.002283) 39 O ( 0.000000, 0.000000, 0.002328) 40 O ( 0.000000, 0.000000, -0.082768) 41 O ( 0.000000, 0.000000, 0.041362) 42 O ( 0.000000, 0.000000, 0.041411) 43 O ( 0.000000, 0.000000, -0.118962) 44 O ( 0.000000, 0.000000, -0.102896) 45 O ( 0.000000, 0.000000, 0.002626) 46 Ru ( 0.000000, 0.000000, 0.420396) 47 Ru ( 0.000000, 0.000000, -0.835623) 48 Ru ( 0.000000, 0.000000, 0.039762) 49 Ru ( 0.000000, 0.000000, -0.097353) 50 Ru ( 0.000000, 0.000000, 0.069201) 51 Ru ( 0.000000, 0.000000, -0.107876) 52 Ru ( 0.000000, 0.000000, -0.056729) 53 Ru ( 0.000000, 0.000000, -0.382784) 54 Ru ( 0.000000, 0.000000, 0.361806) 55 Ru ( 0.000000, 0.000000, -0.003410) 56 Ru ( 0.000000, 0.000000, 0.057204) 57 Ru ( 0.000000, 0.000000, -0.094996) 58 Ru ( 0.000000, 0.000000, 0.241644) 59 Ru ( 0.000000, 0.000000, -0.025551) 60 Ru ( 0.000000, 0.000000, -0.542584) 61 Ru ( 0.000000, 0.000000, 0.135796) 62 Ru ( 0.000000, 0.000000, -0.047445) 63 Ru ( 0.000000, 0.000000, 0.018749) 64 Ru ( 0.000000, 0.000000, -0.055173) 65 Ru ( 0.000000, 0.000000, 0.111776) 66 Ru ( 0.000000, 0.000000, -0.126935) 67 O ( 0.000000, 0.000000, -0.066000) 68 Ni ( 0.000000, 0.000000, 1.045761) 69 Ni ( 0.000000, 0.000000, 1.273786) 70 O ( 0.000000, 0.000000, -0.003199) 71 Ni ( 0.000000, 0.000000, 0.702086) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +380.637188 Potential: -531.496637 External: +0.000000 XC: -380.542098 Entropy (-ST): -0.377882 Local: +23.268123 -------------------------- Free energy: -508.511307 Extrapolated: -508.322366 Dipole-layer corrected work functions: 5.672139, 6.157701 eV Spin contamination: 3.489321 electrons Fermi level: -5.91492 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06499 0.31755 -5.95460 0.22954 0 335 -5.95798 0.23430 -5.90604 0.15191 0 336 -5.93487 0.19948 -5.83839 0.05930 0 337 -5.88875 0.12402 -5.82281 0.04560 1 334 -6.01807 0.29575 -5.91858 0.17276 1 335 -6.00434 0.28558 -5.86313 0.08732 1 336 -5.96135 0.23893 -5.83504 0.05610 1 337 -5.91387 0.16492 -5.81089 0.03700 Gap: 0.005 eV Transition (v -> c): (s=1, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=337, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00021 0.02605 -0.31879 1 O -0.00026 -0.06039 0.52818 2 O -0.53276 -0.00389 -0.67537 3 O 0.53262 -0.00384 -0.67546 4 O -0.00291 -0.00050 -0.01805 5 O 0.00117 0.05416 0.60842 6 O 0.04327 0.01429 -0.06237 7 O -0.04272 0.01397 -0.06101 8 O -0.00097 -0.00881 -0.01173 9 O -0.00001 -0.00209 0.02437 10 O -0.04239 -0.04390 0.00073 11 O 0.03900 -0.04527 0.00190 12 O 0.01115 0.02359 0.00344 13 O 0.00026 -0.03046 -0.28384 14 O -0.00012 0.05557 0.59889 15 O -0.43426 -0.02433 -0.66191 16 O 0.43406 -0.02436 -0.66200 17 O -0.00047 0.02680 0.03703 18 O 0.00094 -0.02686 0.18120 19 O -0.05732 -0.00940 -0.03051 20 O 0.05808 -0.00893 -0.02865 21 O -0.00092 0.00055 -0.00425 22 O -0.00065 0.00664 0.03415 23 O 0.03790 0.01406 0.00963 24 O -0.04042 0.01152 0.00734 25 O -0.00618 -0.07114 0.01754 26 O 0.06431 -0.01430 0.00379 27 O -0.05875 -0.02326 0.00205 28 O 0.00014 0.02105 -0.35051 29 O -0.00030 -0.00157 0.32620 30 O -0.42061 0.02746 -0.67820 31 O 0.42051 0.02751 -0.67831 32 O -0.00167 -0.01514 0.02051 33 O 0.00046 -0.03514 0.48188 34 O 0.01593 -0.01715 -0.08509 35 O -0.01514 -0.01705 -0.08379 36 O -0.00160 0.00941 -0.05799 37 O 0.00171 -0.00155 0.04751 38 O -0.02365 0.01362 -0.00333 39 O 0.02831 0.01356 -0.00703 40 O 0.00547 0.05833 0.00759 41 O -0.01535 0.05038 -0.02916 42 O 0.01620 0.04705 -0.02662 43 O -0.00005 0.15997 1.48527 44 O -0.00021 -0.17432 1.44458 45 O -0.00025 0.00522 1.54269 46 Ru 0.00000 -0.02936 1.64267 47 Ru 0.00045 0.09771 -2.69775 48 Ru 0.00032 -0.00709 0.13190 49 Ru -0.00165 -0.05898 -0.30700 50 Ru -0.00647 0.02178 0.01136 51 Ru -0.00289 0.06926 0.01905 52 Ru -0.00161 0.00361 0.05367 53 Ru -0.00728 0.04924 0.09826 54 Ru 0.00010 0.02544 1.63887 55 Ru 0.00065 0.03337 -2.28659 56 Ru 0.00017 -0.11400 0.27258 57 Ru -0.00146 0.05882 -0.38944 58 Ru -0.00050 -0.04813 -0.04711 59 Ru 0.00035 -0.05309 0.00454 60 Ru 0.00836 -0.08430 -0.17489 61 Ru 0.00011 0.00471 1.67469 62 Ru 0.00047 -0.11903 -2.30721 63 Ru 0.00111 0.07572 0.25837 64 Ru -0.00138 -0.02356 -0.34372 65 Ru -0.00113 0.02763 0.03815 66 Ru -0.00448 0.01620 0.01931 67 O 0.00214 0.04948 -0.02039 68 Ni -0.00057 -0.03720 0.04076 69 Ni -0.00123 -0.02271 0.02751 70 O -0.01139 0.02531 0.01596 71 Ni -0.00456 -0.04416 -0.09618 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198348 -0.010147 20.148351 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000814 0.080941 23.441483 ( 0.0000, 0.0000, 0.0000) 9 O 3.196588 0.006961 22.779668 ( 0.0000, 0.0000, 0.0000) 10 O 1.247127 1.530825 21.420181 ( 0.0000, 0.0000, 0.0000) 11 O 5.148941 1.530916 21.420403 ( 0.0000, 0.0000, 0.0000) 12 O 4.457495 1.533391 24.822477 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198065 3.090798 20.166554 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000392 3.116722 23.350122 ( 0.0000, 0.0000, 0.0000) 22 O 3.197182 3.080860 22.605249 ( 0.0000, 0.0000, 0.0000) 23 O 1.241372 4.640593 21.395803 ( 0.0000, 0.0000, 0.0000) 24 O 5.154728 4.640934 21.396144 ( 0.0000, 0.0000, 0.0000) 25 O -0.004229 3.210285 25.766508 ( 0.0000, 0.0000, 0.0000) 26 O 4.448572 4.715255 24.719143 ( 0.0000, 0.0000, 0.0000) 27 O 1.942392 4.716333 24.721413 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198435 6.224123 20.168290 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000435 6.164634 23.331213 ( 0.0000, 0.0000, 0.0000) 37 O 3.197154 6.229551 22.573966 ( 0.0000, 0.0000, 0.0000) 38 O 1.240578 7.771303 21.434919 ( 0.0000, 0.0000, 0.0000) 39 O 5.156248 7.771309 21.437151 ( 0.0000, 0.0000, 0.0000) 40 O -0.007868 6.261018 25.912909 ( 0.0000, 0.0000, 0.0000) 41 O 4.429807 7.796819 24.774741 ( 0.0000, 0.0000, 0.0000) 42 O 1.961014 7.795885 24.777748 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000589 -0.018213 21.453752 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198183 1.498755 21.472112 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195240 -0.058861 25.053806 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002914 1.671873 24.617838 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000321 3.076753 21.408179 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197994 4.651756 21.410226 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002694 4.856497 24.774859 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000597 6.200962 21.426091 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198454 7.818722 21.466301 ( 0.0000, 0.0000, 0.0000) 67 O 3.197152 0.009993 26.742179 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195478 6.219565 24.526906 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195336 3.121964 24.573087 ( 0.0000, 0.0000, 1.1000) 70 O 1.930499 1.533632 24.825372 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002263 7.833931 24.618100 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:53:52 -2.94 +inf -510.753836 3 1 +2.6750 iter: 2 11:54:51 -2.05 -1.95 -533.133062 4 1 +2.0967 iter: 3 11:55:50 -2.25 -1.42 -508.315760 4 1 +2.3787 iter: 4 11:56:50 -3.17 -2.81 -508.299246 2 1 +2.2796 iter: 5 11:57:47 -3.65 -3.00 -508.305493 3 1 +2.1844 iter: 6 11:58:45 -3.91 -3.13 -508.315461 3 1 +2.0721 iter: 7 11:59:43 -4.35 -3.21 -508.313932 2 1 +2.0733 iter: 8 12:00:42 -4.54 -3.40 -508.317765 2 1 +2.0480 iter: 9 12:01:41 -4.89 -3.46 -508.318993 2 1 +2.0453 iter: 10 12:02:41 -4.76 -3.53 -508.325659 2 1 +2.0192 iter: 11 12:03:39 -4.70 -3.64 -508.330309 2 1 +2.0124 iter: 12 12:04:39 -4.69 -3.61 -508.337283 2 1 +2.0241 iter: 13 12:05:37 -4.59 -3.51 -508.326121 2 1 +1.9777 iter: 14 12:06:37 -5.30 -3.60 -508.329990 2 1 +1.9638 iter: 15 12:07:35 -5.64 -3.57 -508.332029 2 1 +1.9584 iter: 16 12:08:34 -5.33 -3.43 -508.333333 2 1 +1.9360 iter: 17 12:09:31 -5.61 -3.50 -508.332252 2 1 +1.9583 iter: 18 12:10:29 -5.13 -3.55 -508.338977 3 1 +1.9353 iter: 19 12:11:27 -4.78 -3.34 -508.329909 2 1 +1.9632 iter: 20 12:12:27 -4.93 -3.36 -508.335378 2 1 +1.9484 iter: 21 12:13:26 -4.98 -3.39 -508.340498 2 1 +1.9437 iter: 22 12:14:24 -4.80 -3.14 -508.336244 2 1 +1.9264 iter: 23 12:15:23 -4.95 -3.44 -508.337186 2 1 +1.9285 iter: 24 12:16:22 -4.72 -3.45 -508.345826 2 1 +1.9518 iter: 25 12:17:21 -5.09 -3.37 -508.343086 2 1 +1.9291 iter: 26 12:18:20 -4.34 -3.36 -508.370444 3 1 +2.0516 iter: 27 12:19:18 -4.10 -3.10 -508.338371 3 1 +1.8573 iter: 28 12:20:16 -5.06 -3.41 -508.343644 2 1 +1.8523 iter: 29 12:21:16 -5.45 -3.34 -508.340412 2 1 +1.8605 iter: 30 12:22:14 -5.37 -3.46 -508.341484 2 1 +1.8493 iter: 31 12:23:13 -5.33 -3.41 -508.345114 2 1 +1.8632 iter: 32 12:24:11 -5.38 -3.31 -508.347610 2 1 +1.8712 iter: 33 12:25:07 -5.46 -3.33 -508.347034 3 1 +1.8633 iter: 34 12:26:08 -4.81 -3.35 -508.360803 3 1 +1.8870 iter: 35 12:27:06 -4.72 -3.04 -508.348831 3 1 +1.9356 iter: 36 12:28:05 -5.03 -3.44 -508.351094 2 1 +1.9787 iter: 37 12:29:04 -4.82 -3.40 -508.352408 3 1 +1.9118 iter: 38 12:30:03 -4.19 -3.30 -508.378918 3 1 +2.2456 iter: 39 12:31:01 -3.87 -3.05 -508.346474 3 1 +1.5803 iter: 40 12:32:01 -4.38 -3.29 -508.349740 2 1 +1.7941 iter: 41 12:32:59 -5.22 -3.27 -508.346327 2 1 +1.7233 iter: 42 12:34:00 -5.36 -3.52 -508.347922 2 1 +1.7098 iter: 43 12:34:59 -4.95 -3.45 -508.350820 2 1 +1.6834 iter: 44 12:35:57 -4.63 -3.42 -508.359850 3 1 +1.6734 iter: 45 12:36:54 -4.86 -3.31 -508.357507 2 1 +1.6835 iter: 46 12:37:53 -4.45 -3.19 -508.355590 3 1 +1.6982 iter: 47 12:38:52 -4.23 -3.32 -508.362754 3 1 +1.7487 iter: 48 12:39:51 -4.33 -3.01 -508.365478 3 1 +1.7630 iter: 49 12:40:50 -4.10 -3.20 -508.351361 3 1 +1.8141 iter: 50 12:41:49 -4.50 -3.25 -508.350733 2 1 +1.8528 iter: 51 12:42:49 -4.71 -3.27 -508.367698 3 1 +1.8103 iter: 52 12:43:48 -4.65 -2.96 -508.350460 3 1 +1.8851 iter: 53 12:44:47 -5.19 -3.34 -508.349848 2 1 +1.9037 iter: 54 12:45:45 -4.63 -3.44 -508.352515 2 1 +2.0362 iter: 55 12:46:45 -4.68 -3.49 -508.349166 2 1 +1.8845 iter: 56 12:47:42 -4.48 -3.50 -508.350939 2 1 +1.7723 iter: 57 12:48:39 -4.87 -3.28 -508.348766 2 1 +1.8759 iter: 58 12:49:38 -5.39 -3.54 -508.350136 2 1 +1.8969 iter: 59 12:50:36 -5.50 -3.37 -508.349114 2 1 +1.9326 iter: 60 12:51:36 -5.68 -3.58 -508.349920 2 1 +1.9780 iter: 61 12:52:34 -4.95 -3.58 -508.347077 2 1 +1.7357 iter: 62 12:53:34 -5.39 -3.51 -508.348268 2 1 +1.8004 iter: 63 12:54:32 -5.56 -3.52 -508.348479 2 1 +1.8170 iter: 64 12:55:32 -5.87 -3.57 -508.348354 2 1 +1.8439 iter: 65 12:56:30 -5.66 -3.63 -508.349333 2 1 +1.9076 iter: 66 12:57:30 -6.00 -3.66 -508.348573 2 1 +1.8490 iter: 67 12:58:28 -5.55 -3.66 -508.349013 2 1 +1.7391 iter: 68 12:59:29 -5.49 -3.46 -508.348467 2 1 +1.8508 iter: 69 13:00:26 -5.79 -3.72 -508.348579 2 1 +1.8556 iter: 70 13:01:23 -5.89 -3.74 -508.349540 2 1 +1.9089 iter: 71 13:02:21 -5.29 -3.62 -508.348846 2 1 +1.8365 iter: 72 13:03:20 -5.06 -3.72 -508.349826 2 1 +1.8298 iter: 73 13:04:20 -5.34 -3.61 -508.350206 2 1 +1.8591 iter: 74 13:05:18 -5.79 -3.60 -508.349456 2 1 +1.7864 iter: 75 13:06:18 -5.52 -3.60 -508.352745 2 1 +1.7915 iter: 76 13:07:16 -5.64 -3.28 -508.349047 2 1 +1.8104 iter: 77 13:08:16 -5.75 -3.65 -508.349223 2 1 +1.8472 iter: 78 13:09:14 -5.71 -3.60 -508.348692 2 1 +1.8325 iter: 79 13:10:14 -5.90 -3.69 -508.348928 2 1 +1.8650 iter: 80 13:11:12 -6.13 -3.81 -508.349034 2 1 +1.8757 iter: 81 13:12:11 -6.06 -3.76 -508.349260 2 1 +1.9096 iter: 82 13:13:10 -6.19 -3.88 -508.349199 2 1 +1.8992 iter: 83 13:14:09 -5.71 -3.93 -508.349685 2 1 +1.9167 iter: 84 13:15:08 -5.13 -3.87 -508.349066 2 1 +1.9140 iter: 85 13:16:04 -5.65 -3.82 -508.349909 2 1 +1.9721 iter: 86 13:17:03 -5.37 -3.86 -508.348147 2 1 +1.7834 iter: 87 13:18:01 -5.97 -3.71 -508.347867 2 1 +1.7856 iter: 88 13:19:00 -6.15 -3.82 -508.348318 2 1 +1.7830 iter: 89 13:19:58 -6.17 -3.71 -508.347537 2 1 +1.7876 iter: 90 13:20:58 -6.34 -3.95 -508.347384 2 1 +1.7993 iter: 91 13:21:56 -6.44 -4.03 -508.347451 2 1 +1.8057 Converged after 91 iterations. Dipole moment: (-55.529145, -45.833629, -0.164580) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.780991) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012105) 1 O ( 0.000000, 0.000000, -0.010167) 2 O ( 0.000000, 0.000000, 0.023157) 3 O ( 0.000000, 0.000000, 0.023162) 4 O ( 0.000000, 0.000000, -0.030854) 5 O ( 0.000000, 0.000000, -0.010985) 6 O ( 0.000000, 0.000000, 0.001611) 7 O ( 0.000000, 0.000000, 0.001620) 8 O ( 0.000000, 0.000000, 0.005804) 9 O ( 0.000000, 0.000000, -0.008532) 10 O ( 0.000000, 0.000000, 0.007658) 11 O ( 0.000000, 0.000000, 0.007715) 12 O ( 0.000000, 0.000000, -0.003875) 13 O ( 0.000000, 0.000000, 0.011658) 14 O ( 0.000000, 0.000000, -0.012194) 15 O ( 0.000000, 0.000000, 0.015605) 16 O ( 0.000000, 0.000000, 0.015606) 17 O ( 0.000000, 0.000000, -0.006412) 18 O ( 0.000000, 0.000000, -0.011926) 19 O ( 0.000000, 0.000000, -0.000560) 20 O ( 0.000000, 0.000000, -0.000573) 21 O ( 0.000000, 0.000000, 0.012783) 22 O ( 0.000000, 0.000000, 0.077498) 23 O ( 0.000000, 0.000000, 0.003287) 24 O ( 0.000000, 0.000000, 0.003367) 25 O ( 0.000000, 0.000000, -0.087656) 26 O ( 0.000000, 0.000000, 0.071157) 27 O ( 0.000000, 0.000000, 0.070914) 28 O ( 0.000000, 0.000000, 0.012403) 29 O ( 0.000000, 0.000000, -0.012107) 30 O ( 0.000000, 0.000000, 0.026224) 31 O ( 0.000000, 0.000000, 0.026233) 32 O ( 0.000000, 0.000000, -0.006802) 33 O ( 0.000000, 0.000000, -0.007410) 34 O ( 0.000000, 0.000000, 0.001951) 35 O ( 0.000000, 0.000000, 0.001944) 36 O ( 0.000000, 0.000000, 0.071827) 37 O ( 0.000000, 0.000000, 0.060138) 38 O ( 0.000000, 0.000000, 0.002059) 39 O ( 0.000000, 0.000000, 0.002097) 40 O ( 0.000000, 0.000000, -0.080663) 41 O ( 0.000000, 0.000000, 0.038972) 42 O ( 0.000000, 0.000000, 0.038983) 43 O ( 0.000000, 0.000000, -0.175543) 44 O ( 0.000000, 0.000000, -0.042697) 45 O ( 0.000000, 0.000000, -0.051265) 46 Ru ( 0.000000, 0.000000, 0.483615) 47 Ru ( 0.000000, 0.000000, -0.691656) 48 Ru ( 0.000000, 0.000000, 0.096238) 49 Ru ( 0.000000, 0.000000, -0.098380) 50 Ru ( 0.000000, 0.000000, 0.082788) 51 Ru ( 0.000000, 0.000000, -0.162751) 52 Ru ( 0.000000, 0.000000, -0.049189) 53 Ru ( 0.000000, 0.000000, -0.384660) 54 Ru ( 0.000000, 0.000000, 0.180438) 55 Ru ( 0.000000, 0.000000, 0.318444) 56 Ru ( 0.000000, 0.000000, 0.027327) 57 Ru ( 0.000000, 0.000000, -0.100523) 58 Ru ( 0.000000, 0.000000, 0.245716) 59 Ru ( 0.000000, 0.000000, 0.007832) 60 Ru ( 0.000000, 0.000000, -0.532993) 61 Ru ( 0.000000, 0.000000, 0.253334) 62 Ru ( 0.000000, 0.000000, -0.745169) 63 Ru ( 0.000000, 0.000000, 0.026168) 64 Ru ( 0.000000, 0.000000, -0.071100) 65 Ru ( 0.000000, 0.000000, 0.110011) 66 Ru ( 0.000000, 0.000000, -0.160525) 67 O ( 0.000000, 0.000000, -0.061591) 68 Ni ( 0.000000, 0.000000, 1.035510) 69 Ni ( 0.000000, 0.000000, 1.270423) 70 O ( 0.000000, 0.000000, -0.004234) 71 Ni ( 0.000000, 0.000000, 0.673210) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.085055 Potential: -531.872135 External: +0.000000 XC: -380.644614 Entropy (-ST): -0.376175 Local: +23.272331 -------------------------- Free energy: -508.535538 Extrapolated: -508.347451 Dipole-layer corrected work functions: 5.661452, 6.160772 eV Spin contamination: 4.201156 electrons Fermi level: -5.91111 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04627 0.31240 -5.95857 0.24032 0 335 -5.93095 0.19930 -5.93563 0.20673 0 336 -5.92604 0.19137 -5.84396 0.06900 0 337 -5.88717 0.12750 -5.83294 0.05772 1 334 -6.01005 0.29285 -5.91819 0.17845 1 335 -6.00054 0.28559 -5.87220 0.10490 1 336 -5.93443 0.20483 -5.83536 0.06007 1 337 -5.89844 0.14566 -5.81091 0.03959 No gap Forces in eV/Ang: 0 O 0.00020 0.01475 -0.30148 1 O -0.00038 0.01176 0.58574 2 O -0.48453 -0.02235 -0.67238 3 O 0.48440 -0.02230 -0.67244 4 O -0.00318 0.03212 -0.05153 5 O 0.00068 0.04910 0.60215 6 O 0.03093 0.00735 -0.07544 7 O -0.03041 0.00713 -0.07419 8 O -0.00240 -0.01932 -0.00984 9 O 0.00027 0.00934 0.02535 10 O -0.05563 -0.03603 -0.00271 11 O 0.05296 -0.03896 -0.00167 12 O 0.01499 0.02493 0.00024 13 O 0.00021 -0.02995 -0.30684 14 O -0.00006 0.03763 0.44709 15 O -0.48614 -0.00238 -0.66773 16 O 0.48592 -0.00238 -0.66781 17 O -0.00031 0.00876 0.06673 18 O 0.00096 -0.03092 0.19298 19 O -0.07276 -0.00196 -0.04579 20 O 0.07348 -0.00158 -0.04405 21 O -0.00042 0.04142 0.03916 22 O -0.00054 0.00090 0.02201 23 O 0.05611 0.01695 -0.01129 24 O -0.05875 0.01415 -0.01297 25 O -0.00651 -0.09976 -0.00692 26 O 0.05019 0.01680 -0.00489 27 O -0.05189 0.00632 -0.00456 28 O 0.00011 0.02834 -0.34534 29 O -0.00027 -0.04866 0.46011 30 O -0.48208 0.02305 -0.68047 31 O 0.48199 0.02305 -0.68056 32 O -0.00085 -0.03877 -0.00855 33 O 0.00057 -0.03441 0.47301 34 O 0.03286 -0.01813 -0.08409 35 O -0.03209 -0.01810 -0.08291 36 O -0.00112 0.04113 -0.01855 37 O 0.00115 -0.01150 0.06485 38 O -0.01507 0.01472 -0.00413 39 O 0.01780 0.01543 -0.00853 40 O 0.00145 0.05258 -0.01995 41 O 0.00576 0.02422 -0.01948 42 O 0.00306 0.02227 -0.01916 43 O -0.00007 -0.00665 1.42500 44 O -0.00018 -0.07755 1.44675 45 O -0.00015 0.09347 1.42724 46 Ru 0.00003 0.00166 1.62395 47 Ru 0.00043 0.13584 -2.49928 48 Ru 0.00045 -0.03667 0.16025 49 Ru -0.00149 -0.03738 -0.28951 50 Ru -0.00140 0.02077 0.00660 51 Ru -0.00331 0.00567 -0.00127 52 Ru -0.00286 0.00487 0.00880 53 Ru -0.00313 -0.03816 0.09291 54 Ru 0.00010 0.00970 1.66926 55 Ru 0.00061 0.00707 -2.28793 56 Ru 0.00014 -0.10095 0.30152 57 Ru -0.00142 0.03583 -0.38513 58 Ru -0.00083 -0.01885 -0.03659 59 Ru -0.00026 0.02567 0.03585 60 Ru 0.00553 -0.02263 -0.10152 61 Ru 0.00010 -0.01174 1.68390 62 Ru 0.00047 -0.14580 -2.51186 63 Ru 0.00082 0.09156 0.33018 64 Ru -0.00122 -0.01717 -0.33692 65 Ru -0.00144 0.00583 0.03745 66 Ru -0.00238 -0.00304 0.03901 67 O 0.00191 0.04425 0.00576 68 Ni 0.00172 -0.03741 0.03167 69 Ni -0.00069 -0.01387 0.03091 70 O -0.01472 0.02678 0.01512 71 Ni -0.00299 0.00734 -0.04807 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198226 -0.008640 20.147498 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000768 0.081577 23.441270 ( 0.0000, 0.0000, 0.0000) 9 O 3.196554 0.006996 22.781239 ( 0.0000, 0.0000, 0.0000) 10 O 1.245924 1.528957 21.420540 ( 0.0000, 0.0000, 0.0000) 11 O 5.149956 1.529009 21.420783 ( 0.0000, 0.0000, 0.0000) 12 O 4.457942 1.535006 24.822362 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198033 3.091882 20.169163 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000446 3.116242 23.349892 ( 0.0000, 0.0000, 0.0000) 22 O 3.197129 3.080908 22.606955 ( 0.0000, 0.0000, 0.0000) 23 O 1.242507 4.640944 21.396951 ( 0.0000, 0.0000, 0.0000) 24 O 5.153515 4.641197 21.397199 ( 0.0000, 0.0000, 0.0000) 25 O -0.004519 3.208532 25.766873 ( 0.0000, 0.0000, 0.0000) 26 O 4.450495 4.714155 24.719276 ( 0.0000, 0.0000, 0.0000) 27 O 1.940728 4.714753 24.721467 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198308 6.222928 20.168722 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000557 6.166587 23.329227 ( 0.0000, 0.0000, 0.0000) 37 O 3.197314 6.229049 22.577023 ( 0.0000, 0.0000, 0.0000) 38 O 1.239764 7.771979 21.434918 ( 0.0000, 0.0000, 0.0000) 39 O 5.157153 7.771945 21.436996 ( 0.0000, 0.0000, 0.0000) 40 O -0.007276 6.263607 25.910899 ( 0.0000, 0.0000, 0.0000) 41 O 4.428538 7.798912 24.773042 ( 0.0000, 0.0000, 0.0000) 42 O 1.962397 7.798145 24.775899 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000413 -0.017516 21.455023 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198035 1.500091 21.472790 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195094 -0.059271 25.055136 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003133 1.671518 24.621910 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000301 3.075543 21.406458 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198008 4.651155 21.411437 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002436 4.854640 24.768995 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000514 6.201604 21.427232 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198274 7.819130 21.467760 ( 0.0000, 0.0000, 0.0000) 67 O 3.197260 0.012647 26.742313 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195449 6.217814 24.529530 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195246 3.120652 24.575131 ( 0.0000, 0.0000, 1.1000) 70 O 1.929915 1.535317 24.825832 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002396 7.832391 24.615274 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:24:32 -2.88 +inf -509.909979 3 1 +2.4234 iter: 2 13:25:32 -2.21 -2.04 -524.605195 3 1 +2.7218 iter: 3 13:26:30 -2.40 -1.49 -508.368533 3 1 +2.1681 iter: 4 13:27:30 -3.35 -2.76 -508.335866 3 1 +2.0468 iter: 5 13:28:27 -3.87 -2.97 -508.330023 3 1 +1.9860 iter: 6 13:29:26 -4.08 -3.13 -508.346514 3 1 +1.9169 iter: 7 13:30:25 -4.61 -3.03 -508.331356 2 1 +1.9397 iter: 8 13:31:24 -4.79 -3.37 -508.331206 2 1 +1.9418 iter: 9 13:32:23 -4.70 -3.46 -508.338371 2 1 +1.9044 iter: 10 13:33:22 -4.60 -3.55 -508.343644 2 1 +1.8855 iter: 11 13:34:21 -4.61 -3.63 -508.349578 3 1 +1.8929 iter: 12 13:35:20 -4.96 -3.45 -508.342653 2 1 +1.8740 iter: 13 13:36:19 -5.27 -3.66 -508.346435 2 1 +1.8933 iter: 14 13:37:19 -5.17 -3.63 -508.349985 2 1 +1.9343 iter: 15 13:38:17 -5.18 -3.51 -508.344323 2 1 +1.8200 iter: 16 13:39:16 -5.58 -3.69 -508.346201 2 1 +1.8225 iter: 17 13:40:16 -5.17 -3.67 -508.350131 2 1 +1.8589 iter: 18 13:41:13 -5.49 -3.52 -508.347532 2 1 +1.8327 iter: 19 13:42:10 -6.09 -3.63 -508.347588 2 1 +1.8389 iter: 20 13:43:09 -5.74 -3.65 -508.350239 2 1 +1.8812 iter: 21 13:44:10 -5.54 -3.52 -508.347010 2 1 +1.7936 iter: 22 13:45:09 -5.80 -3.62 -508.347295 2 1 +1.7630 iter: 23 13:46:09 -5.25 -3.70 -508.349011 2 1 +1.6845 iter: 24 13:47:08 -4.95 -3.62 -508.352000 2 1 +1.5857 iter: 25 13:48:09 -5.35 -3.49 -508.349785 2 1 +1.6805 iter: 26 13:49:07 -5.79 -3.59 -508.351388 3 1 +1.7008 iter: 27 13:50:08 -5.96 -3.44 -508.350419 2 1 +1.6612 iter: 28 13:51:06 -5.77 -3.53 -508.350152 2 1 +1.6211 iter: 29 13:52:06 -5.51 -3.60 -508.350971 2 1 +1.5713 iter: 30 13:53:04 -5.77 -3.50 -508.351000 2 1 +1.5560 iter: 31 13:54:02 -6.04 -3.52 -508.351175 2 1 +1.5417 iter: 32 13:55:00 -5.50 -3.53 -508.351093 2 1 +1.5998 iter: 33 13:55:57 -5.75 -3.49 -508.350786 2 1 +1.5796 iter: 34 13:56:56 -5.99 -3.54 -508.350679 2 1 +1.5876 iter: 35 13:57:55 -5.52 -3.57 -508.350534 2 1 +1.6188 iter: 36 13:58:55 -5.90 -3.57 -508.350516 2 1 +1.6169 iter: 37 13:59:55 -5.72 -3.57 -508.352321 2 1 +1.6412 iter: 38 14:00:55 -5.68 -3.40 -508.349940 2 1 +1.6341 iter: 39 14:01:54 -5.74 -3.75 -508.349713 2 1 +1.6453 iter: 40 14:02:54 -5.79 -3.84 -508.349544 2 1 +1.6688 iter: 41 14:03:54 -6.07 -3.95 -508.349441 2 1 +1.6468 iter: 42 14:04:53 -6.23 -3.94 -508.349420 2 1 +1.6804 iter: 43 14:05:51 -6.17 -4.02 -508.349320 2 1 +1.6829 Converged after 43 iterations. Dipole moment: (-55.526485, -46.221282, -0.169634) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.651783) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011346) 1 O ( 0.000000, 0.000000, -0.013791) 2 O ( 0.000000, 0.000000, 0.024043) 3 O ( 0.000000, 0.000000, 0.024047) 4 O ( 0.000000, 0.000000, -0.030623) 5 O ( 0.000000, 0.000000, -0.010742) 6 O ( 0.000000, 0.000000, 0.001558) 7 O ( 0.000000, 0.000000, 0.001566) 8 O ( 0.000000, 0.000000, 0.005644) 9 O ( 0.000000, 0.000000, -0.008629) 10 O ( 0.000000, 0.000000, 0.007611) 11 O ( 0.000000, 0.000000, 0.007669) 12 O ( 0.000000, 0.000000, -0.004760) 13 O ( 0.000000, 0.000000, 0.011593) 14 O ( 0.000000, 0.000000, -0.013289) 15 O ( 0.000000, 0.000000, 0.016215) 16 O ( 0.000000, 0.000000, 0.016216) 17 O ( 0.000000, 0.000000, -0.006431) 18 O ( 0.000000, 0.000000, -0.011252) 19 O ( 0.000000, 0.000000, -0.000664) 20 O ( 0.000000, 0.000000, -0.000675) 21 O ( 0.000000, 0.000000, 0.011711) 22 O ( 0.000000, 0.000000, 0.078021) 23 O ( 0.000000, 0.000000, 0.003025) 24 O ( 0.000000, 0.000000, 0.003101) 25 O ( 0.000000, 0.000000, -0.088988) 26 O ( 0.000000, 0.000000, 0.070921) 27 O ( 0.000000, 0.000000, 0.070654) 28 O ( 0.000000, 0.000000, 0.011869) 29 O ( 0.000000, 0.000000, -0.012807) 30 O ( 0.000000, 0.000000, 0.026498) 31 O ( 0.000000, 0.000000, 0.026506) 32 O ( 0.000000, 0.000000, -0.006483) 33 O ( 0.000000, 0.000000, -0.007386) 34 O ( 0.000000, 0.000000, 0.001767) 35 O ( 0.000000, 0.000000, 0.001760) 36 O ( 0.000000, 0.000000, 0.071235) 37 O ( 0.000000, 0.000000, 0.060708) 38 O ( 0.000000, 0.000000, 0.001924) 39 O ( 0.000000, 0.000000, 0.001960) 40 O ( 0.000000, 0.000000, -0.082542) 41 O ( 0.000000, 0.000000, 0.040158) 42 O ( 0.000000, 0.000000, 0.040097) 43 O ( 0.000000, 0.000000, -0.177919) 44 O ( 0.000000, 0.000000, -0.055870) 45 O ( 0.000000, 0.000000, -0.058116) 46 Ru ( 0.000000, 0.000000, 0.492367) 47 Ru ( 0.000000, 0.000000, -0.745072) 48 Ru ( 0.000000, 0.000000, 0.093881) 49 Ru ( 0.000000, 0.000000, -0.098933) 50 Ru ( 0.000000, 0.000000, 0.083310) 51 Ru ( 0.000000, 0.000000, -0.159560) 52 Ru ( 0.000000, 0.000000, -0.047132) 53 Ru ( 0.000000, 0.000000, -0.397850) 54 Ru ( 0.000000, 0.000000, 0.200150) 55 Ru ( 0.000000, 0.000000, 0.285288) 56 Ru ( 0.000000, 0.000000, 0.028353) 57 Ru ( 0.000000, 0.000000, -0.103198) 58 Ru ( 0.000000, 0.000000, 0.241945) 59 Ru ( 0.000000, 0.000000, 0.011348) 60 Ru ( 0.000000, 0.000000, -0.539367) 61 Ru ( 0.000000, 0.000000, 0.247757) 62 Ru ( 0.000000, 0.000000, -0.744044) 63 Ru ( 0.000000, 0.000000, 0.027137) 64 Ru ( 0.000000, 0.000000, -0.071468) 65 Ru ( 0.000000, 0.000000, 0.112319) 66 Ru ( 0.000000, 0.000000, -0.162696) 67 O ( 0.000000, 0.000000, -0.061202) 68 Ni ( 0.000000, 0.000000, 1.052529) 69 Ni ( 0.000000, 0.000000, 1.265124) 70 O ( 0.000000, 0.000000, -0.005028) 71 Ni ( 0.000000, 0.000000, 0.656844) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +380.218587 Potential: -531.039901 External: +0.000000 XC: -380.613733 Entropy (-ST): -0.375341 Local: +23.273399 -------------------------- Free energy: -508.536990 Extrapolated: -508.349320 Dipole-layer corrected work functions: 5.652451, 6.167105 eV Spin contamination: 4.312998 electrons Fermi level: -5.90978 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04421 0.31212 -5.95998 0.24395 0 335 -5.92408 0.19035 -5.93693 0.21083 0 336 -5.92180 0.18662 -5.85073 0.07830 0 337 -5.88689 0.12917 -5.83287 0.05893 1 334 -6.00815 0.29245 -5.92565 0.19290 1 335 -5.99655 0.28337 -5.87195 0.10647 1 336 -5.92576 0.19309 -5.83587 0.06190 1 337 -5.89468 0.14169 -5.80970 0.03968 No gap Forces in eV/Ang: 0 O 0.00019 0.01484 -0.29877 1 O -0.00030 -0.00308 0.58859 2 O -0.48282 -0.02284 -0.67128 3 O 0.48271 -0.02280 -0.67132 4 O -0.00200 0.01841 -0.02733 5 O 0.00019 0.04709 0.60418 6 O 0.03030 0.01171 -0.07107 7 O -0.02984 0.01166 -0.07010 8 O -0.00341 -0.03724 0.02706 9 O 0.00071 0.02882 -0.00458 10 O -0.02216 -0.00567 -0.00125 11 O 0.02029 -0.00804 -0.00109 12 O -0.00026 -0.01043 0.02610 13 O 0.00017 -0.03321 -0.30508 14 O -0.00004 0.05311 0.43947 15 O -0.47238 -0.00264 -0.66670 16 O 0.47218 -0.00263 -0.66675 17 O -0.00008 -0.02069 0.01028 18 O 0.00093 -0.03032 0.19074 19 O -0.07177 -0.00465 -0.04054 20 O 0.07238 -0.00444 -0.03908 21 O 0.00057 0.03640 0.05936 22 O -0.00062 -0.00159 0.01242 23 O 0.02719 0.01008 -0.01752 24 O -0.02832 0.00817 -0.01907 25 O -0.00783 -0.08653 0.00453 26 O 0.01756 0.01454 -0.00858 27 O -0.02836 0.00478 -0.00569 28 O 0.00008 0.02948 -0.34073 29 O -0.00019 -0.04836 0.42470 30 O -0.47792 0.02372 -0.67661 31 O 0.47784 0.02372 -0.67668 32 O 0.00044 -0.02267 -0.00270 33 O 0.00059 -0.04287 0.47579 34 O 0.03095 -0.01785 -0.08068 35 O -0.03023 -0.01785 -0.07993 36 O 0.00105 0.03345 0.03013 37 O 0.00055 -0.00711 0.02206 38 O 0.00830 0.01749 0.00287 39 O -0.01486 0.01805 -0.00210 40 O -0.00156 -0.00841 -0.08992 41 O 0.04258 -0.00325 -0.00129 42 O -0.03655 -0.00583 -0.00336 43 O -0.00007 -0.00241 1.43706 44 O -0.00018 -0.10430 1.50104 45 O -0.00012 0.11417 1.49354 46 Ru 0.00004 0.00067 1.63325 47 Ru 0.00037 0.14360 -2.52210 48 Ru 0.00054 -0.03213 0.16758 49 Ru -0.00132 -0.04218 -0.29202 50 Ru 0.00184 -0.01181 -0.01500 51 Ru -0.00199 -0.04266 0.02480 52 Ru 0.00080 0.06004 -0.03516 53 Ru -0.00004 -0.01892 0.02310 54 Ru 0.00009 -0.00267 1.67437 55 Ru 0.00053 0.00547 -2.24706 56 Ru 0.00018 -0.10096 0.33049 57 Ru -0.00134 0.04218 -0.37639 58 Ru -0.00183 0.02698 0.01060 59 Ru -0.00153 0.06653 0.07292 60 Ru 0.00098 0.05021 0.04105 61 Ru 0.00009 0.00264 1.68837 62 Ru 0.00041 -0.14784 -2.51382 63 Ru 0.00067 0.08865 0.34652 64 Ru -0.00115 -0.01435 -0.33247 65 Ru -0.00007 -0.01096 -0.02047 66 Ru 0.00192 -0.00649 0.02544 67 O 0.00103 0.04895 0.03127 68 Ni 0.00372 -0.03070 0.02373 69 Ni 0.00114 -0.00113 0.01328 70 O -0.00398 -0.00733 0.04329 71 Ni -0.00086 0.04246 0.00261 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198166 -0.008298 20.146925 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000832 0.081011 23.441467 ( 0.0000, 0.0000, 0.0000) 9 O 3.196565 0.007471 22.781424 ( 0.0000, 0.0000, 0.0000) 10 O 1.245204 1.528427 21.420554 ( 0.0000, 0.0000, 0.0000) 11 O 5.150605 1.528428 21.420810 ( 0.0000, 0.0000, 0.0000) 12 O 4.458006 1.535193 24.822814 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.198027 3.091873 20.169731 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000445 3.116648 23.350796 ( 0.0000, 0.0000, 0.0000) 22 O 3.197112 3.080912 22.607464 ( 0.0000, 0.0000, 0.0000) 23 O 1.243258 4.641215 21.396771 ( 0.0000, 0.0000, 0.0000) 24 O 5.152722 4.641418 21.396968 ( 0.0000, 0.0000, 0.0000) 25 O -0.004708 3.206683 25.767051 ( 0.0000, 0.0000, 0.0000) 26 O 4.451356 4.714249 24.719185 ( 0.0000, 0.0000, 0.0000) 27 O 1.939786 4.714594 24.721394 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198297 6.222425 20.168921 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000560 6.167511 23.329256 ( 0.0000, 0.0000, 0.0000) 37 O 3.197337 6.228893 22.577787 ( 0.0000, 0.0000, 0.0000) 38 O 1.239651 7.772397 21.434939 ( 0.0000, 0.0000, 0.0000) 39 O 5.157209 7.772369 21.436900 ( 0.0000, 0.0000, 0.0000) 40 O -0.007253 6.264172 25.909330 ( 0.0000, 0.0000, 0.0000) 41 O 4.429016 7.799352 24.772782 ( 0.0000, 0.0000, 0.0000) 42 O 1.962001 7.798520 24.775647 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000401 -0.017456 21.454743 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197974 1.500042 21.473191 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195080 -0.058378 25.055125 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003185 1.671404 24.623304 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000267 3.075592 21.406186 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197985 4.651823 21.412710 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002339 4.854728 24.768223 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000498 6.201583 21.427416 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198271 7.819115 21.468403 ( 0.0000, 0.0000, 0.0000) 67 O 3.197300 0.013931 26.742577 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195512 6.216976 24.530207 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195253 3.120513 24.575593 ( 0.0000, 0.0000, 1.1000) 70 O 1.929774 1.535570 24.826677 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002445 7.832733 24.614494 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:08:28 -3.30 +inf -509.698189 3 1 +1.9069 iter: 2 14:09:28 -2.16 -2.01 -525.359143 4 1 +3.8041 iter: 3 14:10:28 -2.38 -1.52 -508.393185 3 1 +2.0101 iter: 4 14:11:28 -3.21 -2.78 -508.374749 3 1 +2.0673 iter: 5 14:12:28 -3.46 -2.97 -508.365243 3 1 +2.2075 iter: 6 14:13:28 -4.14 -3.24 -508.367021 2 1 +2.2818 iter: 7 14:14:28 -4.16 -3.29 -508.377979 3 1 +2.4419 iter: 8 14:15:27 -4.74 -3.25 -508.381112 2 1 +2.4720 iter: 9 14:16:27 -4.62 -3.25 -508.399626 2 1 +2.6115 iter: 10 14:17:27 -4.24 -3.22 -508.428579 2 1 +2.7454 iter: 11 14:18:27 -4.61 -2.83 -508.396032 2 1 +2.6945 iter: 12 14:19:24 -4.59 -3.23 -508.388272 2 1 +2.6750 iter: 13 14:20:22 -4.64 -3.23 -508.383936 2 1 +2.6472 iter: 14 14:21:22 -4.86 -3.28 -508.381167 2 1 +2.6311 iter: 15 14:22:22 -4.65 -3.25 -508.385406 2 1 +2.5725 iter: 16 14:23:22 -4.93 -3.06 -508.374356 2 1 +2.5943 iter: 17 14:24:21 -5.16 -3.48 -508.372946 2 1 +2.5812 iter: 18 14:25:21 -5.07 -3.55 -508.371322 2 1 +2.5471 iter: 19 14:26:21 -5.35 -3.65 -508.372537 2 1 +2.5280 iter: 20 14:27:20 -5.31 -3.43 -508.371062 2 1 +2.5287 iter: 21 14:28:20 -5.40 -3.63 -508.370525 2 1 +2.5080 iter: 22 14:29:20 -5.62 -3.71 -508.370046 2 1 +2.4999 iter: 23 14:30:20 -5.67 -3.80 -508.369881 2 1 +2.4838 iter: 24 14:31:20 -5.98 -3.68 -508.369472 2 1 +2.4806 iter: 25 14:32:20 -6.29 -3.92 -508.369240 2 1 +2.4746 iter: 26 14:33:20 -6.00 -4.02 -508.369263 2 1 +2.4722 Converged after 26 iterations. Dipole moment: (-55.510406, -46.425963, -0.165366) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.471928) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011657) 1 O ( 0.000000, 0.000000, 0.006045) 2 O ( 0.000000, 0.000000, 0.019329) 3 O ( 0.000000, 0.000000, 0.019334) 4 O ( 0.000000, 0.000000, -0.032578) 5 O ( 0.000000, 0.000000, -0.010274) 6 O ( 0.000000, 0.000000, 0.001520) 7 O ( 0.000000, 0.000000, 0.001532) 8 O ( 0.000000, 0.000000, 0.005252) 9 O ( 0.000000, 0.000000, -0.006347) 10 O ( 0.000000, 0.000000, 0.007723) 11 O ( 0.000000, 0.000000, 0.007782) 12 O ( 0.000000, 0.000000, -0.004638) 13 O ( 0.000000, 0.000000, 0.011282) 14 O ( 0.000000, 0.000000, -0.004241) 15 O ( 0.000000, 0.000000, 0.010908) 16 O ( 0.000000, 0.000000, 0.010904) 17 O ( 0.000000, 0.000000, -0.006217) 18 O ( 0.000000, 0.000000, -0.010268) 19 O ( 0.000000, 0.000000, -0.001421) 20 O ( 0.000000, 0.000000, -0.001428) 21 O ( 0.000000, 0.000000, 0.011917) 22 O ( 0.000000, 0.000000, 0.078558) 23 O ( 0.000000, 0.000000, 0.003205) 24 O ( 0.000000, 0.000000, 0.003279) 25 O ( 0.000000, 0.000000, -0.089036) 26 O ( 0.000000, 0.000000, 0.070850) 27 O ( 0.000000, 0.000000, 0.070488) 28 O ( 0.000000, 0.000000, 0.011450) 29 O ( 0.000000, 0.000000, -0.004315) 30 O ( 0.000000, 0.000000, 0.021751) 31 O ( 0.000000, 0.000000, 0.021758) 32 O ( 0.000000, 0.000000, -0.006774) 33 O ( 0.000000, 0.000000, -0.006682) 34 O ( 0.000000, 0.000000, 0.001890) 35 O ( 0.000000, 0.000000, 0.001892) 36 O ( 0.000000, 0.000000, 0.071960) 37 O ( 0.000000, 0.000000, 0.062340) 38 O ( 0.000000, 0.000000, 0.002078) 39 O ( 0.000000, 0.000000, 0.002111) 40 O ( 0.000000, 0.000000, -0.080550) 41 O ( 0.000000, 0.000000, 0.040211) 42 O ( 0.000000, 0.000000, 0.040124) 43 O ( 0.000000, 0.000000, -0.161925) 44 O ( 0.000000, 0.000000, 0.027674) 45 O ( 0.000000, 0.000000, 0.024825) 46 Ru ( 0.000000, 0.000000, 0.479062) 47 Ru ( 0.000000, 0.000000, -0.606003) 48 Ru ( 0.000000, 0.000000, 0.064862) 49 Ru ( 0.000000, 0.000000, -0.082541) 50 Ru ( 0.000000, 0.000000, 0.078202) 51 Ru ( 0.000000, 0.000000, -0.151850) 52 Ru ( 0.000000, 0.000000, -0.049055) 53 Ru ( 0.000000, 0.000000, -0.402090) 54 Ru ( 0.000000, 0.000000, 0.108756) 55 Ru ( 0.000000, 0.000000, 0.748233) 56 Ru ( 0.000000, 0.000000, -0.005784) 57 Ru ( 0.000000, 0.000000, -0.080042) 58 Ru ( 0.000000, 0.000000, 0.245584) 59 Ru ( 0.000000, 0.000000, 0.015806) 60 Ru ( 0.000000, 0.000000, -0.532812) 61 Ru ( 0.000000, 0.000000, 0.157623) 62 Ru ( 0.000000, 0.000000, -0.618468) 63 Ru ( 0.000000, 0.000000, -0.008340) 64 Ru ( 0.000000, 0.000000, -0.051733) 65 Ru ( 0.000000, 0.000000, 0.113381) 66 Ru ( 0.000000, 0.000000, -0.153418) 67 O ( 0.000000, 0.000000, -0.062714) 68 Ni ( 0.000000, 0.000000, 1.051517) 69 Ni ( 0.000000, 0.000000, 1.266836) 70 O ( 0.000000, 0.000000, -0.004910) 71 Ni ( 0.000000, 0.000000, 0.667606) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +380.678581 Potential: -531.518593 External: +0.000000 XC: -380.629862 Entropy (-ST): -0.357223 Local: +23.279222 -------------------------- Free energy: -508.547874 Extrapolated: -508.369263 Dipole-layer corrected work functions: 5.658873, 6.160579 eV Spin contamination: 3.814017 electrons Fermi level: -5.90973 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05493 0.31602 -5.94702 0.22610 0 335 -5.99647 0.28335 -5.92258 0.18797 0 336 -5.93734 0.21155 -5.82418 0.05101 0 337 -5.87448 0.11024 -5.81386 0.04272 1 334 -6.01420 0.29663 -5.87543 0.11165 1 335 -5.99902 0.28547 -5.84477 0.07144 1 336 -5.98672 0.27448 -5.82198 0.04915 1 337 -5.91314 0.17236 -5.80517 0.03665 No gap Forces in eV/Ang: 0 O 0.00021 0.01363 -0.29498 1 O -0.00020 0.00752 0.39604 2 O -0.44675 -0.01324 -0.67311 3 O 0.44664 -0.01317 -0.67318 4 O -0.00173 0.01528 -0.01379 5 O 0.00038 0.04821 0.61217 6 O 0.03232 0.01399 -0.07778 7 O -0.03193 0.01391 -0.07678 8 O -0.00353 -0.04724 0.02450 9 O 0.00042 0.02444 -0.00135 10 O -0.01282 0.00736 0.00043 11 O 0.01168 0.00592 0.00047 12 O -0.01151 -0.01086 0.02704 13 O 0.00018 -0.02591 -0.31395 14 O -0.00006 0.00427 0.53061 15 O -0.58351 -0.00363 -0.67314 16 O 0.58335 -0.00363 -0.67320 17 O -0.00025 -0.02984 -0.00127 18 O 0.00093 -0.03268 0.19494 19 O -0.06087 -0.00467 -0.03780 20 O 0.06147 -0.00438 -0.03633 21 O 0.00033 0.03181 0.05500 22 O -0.00070 -0.00050 0.01300 23 O 0.01824 0.00781 -0.01454 24 O -0.01913 0.00623 -0.01579 25 O -0.00875 -0.06991 0.00684 26 O 0.01210 0.01141 -0.00615 27 O -0.02564 0.00230 -0.00179 28 O 0.00011 0.02231 -0.34960 29 O -0.00020 -0.00674 0.52605 30 O -0.44043 0.01557 -0.67763 31 O 0.44033 0.01555 -0.67771 32 O 0.00059 -0.01201 -0.00661 33 O 0.00075 -0.04073 0.47704 34 O 0.03415 -0.02152 -0.08507 35 O -0.03349 -0.02158 -0.08420 36 O 0.00081 0.02956 0.02541 37 O 0.00040 -0.00382 0.03007 38 O 0.01308 0.01580 0.00955 39 O -0.02084 0.01592 0.00467 40 O -0.00349 -0.00433 -0.09298 41 O 0.03257 -0.00658 -0.00911 42 O -0.02637 -0.00877 -0.01086 43 O -0.00003 0.00188 1.53865 44 O -0.00007 0.09992 1.38538 45 O -0.00005 -0.09323 1.37942 46 Ru 0.00001 -0.00238 1.61181 47 Ru 0.00019 0.20127 -2.34013 48 Ru 0.00025 -0.03071 0.17118 49 Ru -0.00120 -0.05250 -0.28655 50 Ru 0.00058 -0.01306 0.00326 51 Ru -0.00149 -0.03641 0.00514 52 Ru 0.00065 0.02761 -0.04167 53 Ru -0.00093 -0.00131 0.00166 54 Ru 0.00010 0.00555 1.67780 55 Ru 0.00045 0.01257 -2.53183 56 Ru 0.00027 -0.08738 0.37349 57 Ru -0.00128 0.04727 -0.37774 58 Ru -0.00155 0.01315 0.00593 59 Ru -0.00103 0.02872 0.02299 60 Ru -0.00095 0.01674 0.00242 61 Ru 0.00010 -0.00208 1.68962 62 Ru 0.00026 -0.21550 -2.34142 63 Ru 0.00059 0.07186 0.39013 64 Ru -0.00105 -0.00694 -0.33103 65 Ru -0.00084 0.00767 -0.01247 66 Ru -0.00003 0.00865 0.00924 67 O 0.00051 0.04265 0.02489 68 Ni 0.00351 -0.00494 0.02875 69 Ni 0.00080 -0.00238 0.01807 70 O 0.00626 -0.00530 0.04545 71 Ni -0.00047 0.03222 -0.01149 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197824 -0.006014 20.144225 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001178 0.077115 23.443126 ( 0.0000, 0.0000, 0.0000) 9 O 3.196600 0.010012 22.782853 ( 0.0000, 0.0000, 0.0000) 10 O 1.241642 1.526084 21.420818 ( 0.0000, 0.0000, 0.0000) 11 O 5.153791 1.525847 21.421131 ( 0.0000, 0.0000, 0.0000) 12 O 4.457843 1.536065 24.825491 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197975 3.091027 20.172657 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000465 3.119171 23.355915 ( 0.0000, 0.0000, 0.0000) 22 O 3.196996 3.081020 22.610762 ( 0.0000, 0.0000, 0.0000) 23 O 1.247102 4.642655 21.396231 ( 0.0000, 0.0000, 0.0000) 24 O 5.148655 4.642570 21.396155 ( 0.0000, 0.0000, 0.0000) 25 O -0.005894 3.196445 25.768357 ( 0.0000, 0.0000, 0.0000) 26 O 4.455925 4.714332 24.718746 ( 0.0000, 0.0000, 0.0000) 27 O 1.934441 4.713193 24.721187 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198220 6.219829 20.169631 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000599 6.172399 23.328981 ( 0.0000, 0.0000, 0.0000) 37 O 3.197518 6.228067 22.583413 ( 0.0000, 0.0000, 0.0000) 38 O 1.239418 7.774844 21.435501 ( 0.0000, 0.0000, 0.0000) 39 O 5.156958 7.774815 21.436776 ( 0.0000, 0.0000, 0.0000) 40 O -0.007033 6.267204 25.899264 ( 0.0000, 0.0000, 0.0000) 41 O 4.431217 7.801798 24.770429 ( 0.0000, 0.0000, 0.0000) 42 O 1.960408 7.800719 24.773166 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000226 -0.017572 21.455010 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197631 1.499588 21.475107 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195002 -0.054876 25.054347 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003573 1.671680 24.630065 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000080 3.075392 21.404411 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197880 4.653818 21.417723 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001922 4.853920 24.761336 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000357 6.202667 21.428179 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198113 7.820052 21.471381 ( 0.0000, 0.0000, 0.0000) 67 O 3.197506 0.021454 26.744212 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195844 6.213353 24.535343 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195257 3.119111 24.579077 ( 0.0000, 0.0000, 1.1000) 70 O 1.929371 1.536980 24.831810 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002716 7.833970 24.609247 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:35:54 -2.58 +inf -508.653411 3 1 +2.4364 iter: 2 14:36:54 -2.75 -2.41 -511.085693 3 1 +2.6509 iter: 3 14:37:54 -3.02 -1.84 -508.375464 3 1 +2.3285 iter: 4 14:38:54 -3.83 -3.01 -508.366515 3 1 +2.2859 iter: 5 14:39:53 -4.24 -3.13 -508.363961 2 1 +2.2702 iter: 6 14:40:54 -4.68 -3.30 -508.364359 2 1 +2.2975 iter: 7 14:41:54 -4.87 -3.42 -508.366603 2 1 +2.3018 iter: 8 14:42:54 -5.16 -3.31 -508.365204 2 1 +2.3324 iter: 9 14:43:54 -5.48 -3.53 -508.365325 2 1 +2.3361 iter: 10 14:44:54 -5.19 -3.58 -508.367547 2 1 +2.3797 iter: 11 14:45:54 -5.91 -3.66 -508.367619 2 1 +2.3839 iter: 12 14:46:54 -5.65 -3.70 -508.369426 2 1 +2.4309 iter: 13 14:47:52 -5.66 -3.67 -508.367021 2 1 +2.3553 iter: 14 14:48:49 -5.39 -3.67 -508.365501 2 1 +2.2883 iter: 15 14:49:48 -6.15 -3.60 -508.365972 2 1 +2.3074 iter: 16 14:50:49 -6.42 -3.68 -508.366519 2 1 +2.3210 iter: 17 14:51:49 -6.55 -3.65 -508.366650 2 1 +2.3297 iter: 18 14:52:49 -6.14 -3.71 -508.366834 2 1 +2.3360 iter: 19 14:53:49 -5.78 -3.75 -508.367460 2 1 +2.3595 iter: 20 14:54:48 -6.07 -3.86 -508.366830 2 1 +2.3410 iter: 21 14:55:48 -6.00 -3.91 -508.365441 2 1 +2.2932 iter: 22 14:56:47 -5.90 -3.88 -508.364625 2 1 +2.2559 iter: 23 14:57:48 -6.53 -3.75 -508.365310 2 1 +2.2828 iter: 24 14:58:48 -6.58 -3.77 -508.364926 2 1 +2.2704 iter: 25 14:59:47 -6.21 -3.85 -508.364880 2 1 +2.2739 iter: 26 15:00:47 -5.86 -3.91 -508.365583 2 1 +2.2981 iter: 27 15:01:46 -5.74 -3.90 -508.366084 2 1 +2.2867 iter: 28 15:02:45 -5.70 -3.57 -508.366226 2 1 +2.3279 iter: 29 15:03:42 -6.09 -4.22 -508.366857 2 1 +2.3449 Converged after 29 iterations. Dipole moment: (-55.405565, -47.424415, -0.166921) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.302651) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011379) 1 O ( 0.000000, 0.000000, 0.002710) 2 O ( 0.000000, 0.000000, 0.020720) 3 O ( 0.000000, 0.000000, 0.020722) 4 O ( 0.000000, 0.000000, -0.032581) 5 O ( 0.000000, 0.000000, -0.010534) 6 O ( 0.000000, 0.000000, 0.001662) 7 O ( 0.000000, 0.000000, 0.001669) 8 O ( 0.000000, 0.000000, 0.006200) 9 O ( 0.000000, 0.000000, -0.006535) 10 O ( 0.000000, 0.000000, 0.007844) 11 O ( 0.000000, 0.000000, 0.007917) 12 O ( 0.000000, 0.000000, -0.005337) 13 O ( 0.000000, 0.000000, 0.011273) 14 O ( 0.000000, 0.000000, -0.005804) 15 O ( 0.000000, 0.000000, 0.012353) 16 O ( 0.000000, 0.000000, 0.012350) 17 O ( 0.000000, 0.000000, -0.006225) 18 O ( 0.000000, 0.000000, -0.009823) 19 O ( 0.000000, 0.000000, -0.001164) 20 O ( 0.000000, 0.000000, -0.001164) 21 O ( 0.000000, 0.000000, 0.010422) 22 O ( 0.000000, 0.000000, 0.077877) 23 O ( 0.000000, 0.000000, 0.003076) 24 O ( 0.000000, 0.000000, 0.003139) 25 O ( 0.000000, 0.000000, -0.092403) 26 O ( 0.000000, 0.000000, 0.068224) 27 O ( 0.000000, 0.000000, 0.067340) 28 O ( 0.000000, 0.000000, 0.011525) 29 O ( 0.000000, 0.000000, -0.005762) 30 O ( 0.000000, 0.000000, 0.023317) 31 O ( 0.000000, 0.000000, 0.023326) 32 O ( 0.000000, 0.000000, -0.006463) 33 O ( 0.000000, 0.000000, -0.006771) 34 O ( 0.000000, 0.000000, 0.001868) 35 O ( 0.000000, 0.000000, 0.001868) 36 O ( 0.000000, 0.000000, 0.072374) 37 O ( 0.000000, 0.000000, 0.063534) 38 O ( 0.000000, 0.000000, 0.002084) 39 O ( 0.000000, 0.000000, 0.002115) 40 O ( 0.000000, 0.000000, -0.077662) 41 O ( 0.000000, 0.000000, 0.041462) 42 O ( 0.000000, 0.000000, 0.041181) 43 O ( 0.000000, 0.000000, -0.166041) 44 O ( 0.000000, 0.000000, 0.010745) 45 O ( 0.000000, 0.000000, 0.010100) 46 Ru ( 0.000000, 0.000000, 0.486747) 47 Ru ( 0.000000, 0.000000, -0.652352) 48 Ru ( 0.000000, 0.000000, 0.073612) 49 Ru ( 0.000000, 0.000000, -0.088726) 50 Ru ( 0.000000, 0.000000, 0.083141) 51 Ru ( 0.000000, 0.000000, -0.161038) 52 Ru ( 0.000000, 0.000000, -0.050902) 53 Ru ( 0.000000, 0.000000, -0.425338) 54 Ru ( 0.000000, 0.000000, 0.132076) 55 Ru ( 0.000000, 0.000000, 0.662588) 56 Ru ( 0.000000, 0.000000, 0.005200) 57 Ru ( 0.000000, 0.000000, -0.084216) 58 Ru ( 0.000000, 0.000000, 0.243546) 59 Ru ( 0.000000, 0.000000, 0.019698) 60 Ru ( 0.000000, 0.000000, -0.530334) 61 Ru ( 0.000000, 0.000000, 0.180680) 62 Ru ( 0.000000, 0.000000, -0.640145) 63 Ru ( 0.000000, 0.000000, -0.000463) 64 Ru ( 0.000000, 0.000000, -0.058083) 65 Ru ( 0.000000, 0.000000, 0.113187) 66 Ru ( 0.000000, 0.000000, -0.150248) 67 O ( 0.000000, 0.000000, -0.064756) 68 Ni ( 0.000000, 0.000000, 1.062540) 69 Ni ( 0.000000, 0.000000, 1.262515) 70 O ( 0.000000, 0.000000, -0.005600) 71 Ni ( 0.000000, 0.000000, 0.660670) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.668631 Potential: -530.621447 External: +0.000000 XC: -380.531691 Entropy (-ST): -0.358829 Local: +23.297064 -------------------------- Free energy: -508.546271 Extrapolated: -508.366857 Dipole-layer corrected work functions: 5.657659, 6.164083 eV Spin contamination: 3.938329 electrons Fermi level: -5.91087 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05503 0.31567 -5.95319 0.23326 0 335 -5.98538 0.27203 -5.92787 0.19473 0 336 -5.93789 0.21063 -5.82942 0.05466 0 337 -5.87853 0.11457 -5.81396 0.04195 1 334 -6.01084 0.29358 -5.87606 0.11089 1 335 -5.99878 0.28433 -5.85261 0.07925 1 336 -5.98089 0.26741 -5.83030 0.05547 1 337 -5.91035 0.16581 -5.80759 0.03750 No gap Forces in eV/Ang: 0 O 0.00015 0.01318 -0.29300 1 O -0.00003 0.00057 0.44642 2 O -0.44511 -0.01809 -0.67548 3 O 0.44505 -0.01805 -0.67553 4 O 0.00062 -0.01322 0.05327 5 O 0.00041 0.04392 0.59881 6 O 0.03451 0.01876 -0.08066 7 O -0.03426 0.01895 -0.08021 8 O -0.00009 0.04393 0.00007 9 O -0.00139 0.00863 0.00488 10 O 0.06340 0.05697 0.01650 11 O -0.06426 0.05896 0.01409 12 O -0.00613 -0.00886 0.01294 13 O 0.00011 -0.03048 -0.31256 14 O -0.00009 0.03995 0.51989 15 O -0.57665 -0.00405 -0.67407 16 O 0.57650 -0.00403 -0.67413 17 O -0.00114 -0.01043 -0.01291 18 O 0.00063 -0.03244 0.19655 19 O -0.06239 -0.00810 -0.04068 20 O 0.06288 -0.00782 -0.03939 21 O -0.00085 -0.00990 -0.04473 22 O -0.00216 -0.01130 -0.01447 23 O -0.08229 -0.02552 0.01575 24 O 0.08154 -0.02309 0.01651 25 O -0.00241 0.13686 0.04456 26 O -0.06392 -0.03631 0.01245 27 O 0.05864 -0.02705 0.01790 28 O 0.00004 0.02528 -0.34457 29 O -0.00019 -0.03917 0.50487 30 O -0.43190 0.02118 -0.67907 31 O 0.43181 0.02116 -0.67913 32 O 0.00064 0.04120 0.02058 33 O 0.00090 -0.04256 0.48215 34 O 0.03455 -0.02405 -0.08392 35 O -0.03409 -0.02443 -0.08348 36 O 0.00250 0.00031 -0.00632 37 O -0.00122 0.03192 -0.00730 38 O 0.03150 -0.00351 0.00688 39 O -0.03659 -0.00390 0.00351 40 O -0.00680 0.01313 -0.05322 41 O -0.05102 -0.01158 0.02695 42 O 0.04723 -0.00568 0.02325 43 O -0.00004 0.00392 1.50887 44 O -0.00003 0.08625 1.37651 45 O 0.00001 -0.08124 1.37413 46 Ru 0.00001 -0.00390 1.61412 47 Ru 0.00008 0.18840 -2.37271 48 Ru -0.00009 -0.02676 0.15149 49 Ru -0.00077 -0.05548 -0.29085 50 Ru -0.00062 -0.03826 0.00422 51 Ru 0.00242 -0.00781 -0.01746 52 Ru 0.00278 -0.06824 0.07088 53 Ru 0.00377 -0.06927 -0.11380 54 Ru 0.00010 0.00814 1.68347 55 Ru 0.00036 0.00845 -2.48407 56 Ru 0.00046 -0.08585 0.39904 57 Ru -0.00097 0.05481 -0.37909 58 Ru -0.00114 0.07684 0.07645 59 Ru -0.00097 -0.04097 -0.02489 60 Ru -0.01598 -0.02557 0.07995 61 Ru 0.00010 -0.00308 1.69533 62 Ru 0.00020 -0.19766 -2.36490 63 Ru 0.00052 0.06497 0.39455 64 Ru -0.00085 -0.00833 -0.33541 65 Ru -0.00287 0.00044 -0.06103 66 Ru -0.00148 -0.00671 -0.04319 67 O 0.00019 0.03708 -0.09283 68 Ni -0.00198 0.07088 0.00470 69 Ni 0.00007 0.01939 -0.00571 70 O 0.00056 0.00435 0.01953 71 Ni 0.00599 0.01932 0.03299 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197987 -0.006963 20.145974 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001018 0.079176 23.442533 ( 0.0000, 0.0000, 0.0000) 9 O 3.196573 0.009043 22.782169 ( 0.0000, 0.0000, 0.0000) 10 O 1.243917 1.527710 21.420842 ( 0.0000, 0.0000, 0.0000) 11 O 5.151677 1.527602 21.421108 ( 0.0000, 0.0000, 0.0000) 12 O 4.457697 1.535589 24.824501 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197990 3.091207 20.171026 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.000459 3.117518 23.353444 ( 0.0000, 0.0000, 0.0000) 22 O 3.197030 3.080835 22.609118 ( 0.0000, 0.0000, 0.0000) 23 O 1.244631 4.641801 21.396646 ( 0.0000, 0.0000, 0.0000) 24 O 5.151229 4.641873 21.396697 ( 0.0000, 0.0000, 0.0000) 25 O -0.005395 3.202311 25.768031 ( 0.0000, 0.0000, 0.0000) 26 O 4.453194 4.713977 24.719027 ( 0.0000, 0.0000, 0.0000) 27 O 1.937460 4.713548 24.721407 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198256 6.221320 20.169416 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000568 6.170628 23.329453 ( 0.0000, 0.0000, 0.0000) 37 O 3.197436 6.228597 22.580693 ( 0.0000, 0.0000, 0.0000) 38 O 1.239881 7.773723 21.435393 ( 0.0000, 0.0000, 0.0000) 39 O 5.156616 7.773681 21.436954 ( 0.0000, 0.0000, 0.0000) 40 O -0.007149 6.265874 25.902676 ( 0.0000, 0.0000, 0.0000) 41 O 4.429972 7.800384 24.771609 ( 0.0000, 0.0000, 0.0000) 42 O 1.961325 7.799492 24.774381 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000333 -0.017755 21.454884 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197804 1.499330 21.474130 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195052 -0.056510 25.054771 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003349 1.671162 24.625787 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000152 3.075931 21.405959 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197916 4.653063 21.415471 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002237 4.854361 24.765656 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000403 6.202124 21.427207 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198197 7.819512 21.469783 ( 0.0000, 0.0000, 0.0000) 67 O 3.197412 0.018403 26.743135 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195700 6.215494 24.533082 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195260 3.119886 24.577517 ( 0.0000, 0.0000, 1.1000) 70 O 1.929690 1.536363 24.829779 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002536 7.833799 24.612131 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:06:20 -3.08 +inf -508.431773 3 1 +2.1220 iter: 2 15:07:20 -3.53 -2.84 -508.601978 2 1 +1.8295 iter: 3 15:08:20 -3.75 -2.42 -508.390933 3 1 +1.9604 iter: 4 15:09:21 -4.23 -2.99 -508.360297 2 1 +1.9665 iter: 5 15:10:21 -4.63 -3.36 -508.359723 3 1 +1.9927 iter: 6 15:11:21 -5.01 -3.42 -508.359668 2 1 +2.0246 iter: 7 15:12:20 -5.23 -3.54 -508.360454 2 1 +2.0910 iter: 8 15:13:20 -5.66 -3.60 -508.359590 2 1 +2.0639 iter: 9 15:14:20 -5.63 -3.65 -508.362205 2 1 +2.1548 iter: 10 15:15:20 -5.67 -3.60 -508.360121 2 1 +2.0907 iter: 11 15:16:20 -5.68 -3.80 -508.360348 2 1 +2.0786 iter: 12 15:17:20 -5.71 -3.79 -508.361593 2 1 +2.1651 iter: 13 15:18:17 -5.07 -3.83 -508.359917 2 1 +2.0181 iter: 14 15:19:15 -5.18 -3.71 -508.361551 2 1 +2.0291 iter: 15 15:20:15 -5.30 -3.55 -508.359758 2 1 +2.0510 iter: 16 15:21:15 -4.62 -3.81 -508.360280 2 1 +2.0985 iter: 17 15:22:15 -5.46 -3.47 -508.360896 2 1 +2.1174 iter: 18 15:23:14 -5.52 -3.47 -508.360353 2 1 +2.1197 iter: 19 15:24:14 -5.18 -3.48 -508.365567 2 1 +2.1450 iter: 20 15:25:13 -4.97 -3.15 -508.359183 2 1 +2.1338 iter: 21 15:26:13 -5.58 -3.58 -508.359260 2 1 +2.1566 iter: 22 15:27:12 -5.87 -3.63 -508.357842 2 1 +2.1167 iter: 23 15:28:12 -5.93 -3.69 -508.358069 2 1 +2.1088 iter: 24 15:29:12 -5.66 -3.74 -508.358084 2 1 +2.1462 iter: 25 15:30:12 -5.69 -3.62 -508.359116 2 1 +2.1725 iter: 26 15:31:08 -5.76 -3.70 -508.357290 2 1 +2.1464 iter: 27 15:32:05 -5.46 -3.75 -508.360521 2 1 +2.2109 iter: 28 15:33:06 -5.82 -3.84 -508.358959 2 1 +2.1732 iter: 29 15:34:06 -5.55 -3.87 -508.356957 2 1 +2.0850 iter: 30 15:35:06 -5.79 -3.74 -508.358148 2 1 +2.1119 iter: 31 15:36:06 -6.33 -3.86 -508.357735 2 1 +2.0997 iter: 32 15:37:06 -5.78 -3.88 -508.357045 2 1 +2.0330 iter: 33 15:38:06 -5.78 -3.73 -508.357842 2 1 +2.0025 iter: 34 15:39:06 -6.08 -3.53 -508.357663 2 1 +1.9930 iter: 35 15:40:06 -6.02 -3.56 -508.357357 2 1 +2.0003 iter: 36 15:41:06 -5.59 -3.63 -508.357610 2 1 +2.0422 iter: 37 15:42:06 -5.79 -3.60 -508.356921 2 1 +2.0352 iter: 38 15:43:06 -5.90 -3.90 -508.357978 2 1 +2.0863 iter: 39 15:44:05 -5.57 -4.06 -508.355729 2 1 +1.9715 iter: 40 15:45:02 -5.54 -3.95 -508.355587 2 1 +1.9332 iter: 41 15:46:00 -5.65 -3.87 -508.355760 2 1 +1.8830 iter: 42 15:47:00 -6.20 -3.82 -508.356269 2 1 +1.8850 iter: 43 15:48:00 -6.09 -3.73 -508.356128 2 1 +1.8469 iter: 44 15:49:01 -5.58 -3.70 -508.356332 2 1 +1.9272 iter: 45 15:50:01 -5.87 -3.75 -508.356914 2 1 +1.9215 iter: 46 15:51:00 -6.12 -3.58 -508.356806 2 1 +1.9579 iter: 47 15:52:00 -6.27 -3.73 -508.356055 2 1 +1.9388 iter: 48 15:53:00 -6.40 -3.86 -508.356622 2 1 +1.9670 iter: 49 15:54:00 -5.83 -3.80 -508.355980 2 1 +1.9363 iter: 50 15:55:00 -5.87 -3.80 -508.357272 2 1 +2.0181 iter: 51 15:55:59 -5.42 -3.94 -508.355234 2 1 +1.8461 iter: 52 15:56:59 -6.02 -3.85 -508.355211 2 1 +1.8359 iter: 53 15:57:59 -5.91 -3.86 -508.355777 2 1 +1.8312 iter: 54 15:58:58 -5.92 -3.59 -508.355138 2 1 +1.8527 iter: 55 15:59:59 -6.11 -3.80 -508.355137 2 1 +1.8735 iter: 56 16:00:59 -5.87 -3.81 -508.355208 2 1 +1.8923 iter: 57 16:01:56 -5.53 -3.79 -508.357892 2 1 +1.9266 iter: 58 16:02:55 -5.53 -3.43 -508.356389 2 1 +1.9679 iter: 59 16:03:55 -5.71 -3.88 -508.356912 2 1 +2.0040 iter: 60 16:04:55 -5.39 -4.00 -508.357857 2 1 +2.0170 iter: 61 16:05:55 -4.83 -3.79 -508.359426 2 1 +2.0700 iter: 62 16:06:55 -5.44 -3.63 -508.361223 2 1 +2.1488 iter: 63 16:07:55 -4.66 -3.77 -508.357832 2 1 +1.9359 iter: 64 16:08:55 -5.01 -3.47 -508.357842 2 1 +1.9595 iter: 65 16:09:55 -5.16 -3.43 -508.360266 2 1 +1.9965 iter: 66 16:10:55 -5.21 -3.42 -508.361868 2 1 +2.0935 iter: 67 16:11:55 -5.37 -3.52 -508.359030 2 1 +2.0265 iter: 68 16:12:56 -5.01 -3.37 -508.364791 3 1 +2.0394 iter: 69 16:13:54 -4.93 -3.08 -508.355804 2 1 +2.0750 iter: 70 16:14:51 -5.30 -3.57 -508.356712 2 1 +2.1387 iter: 71 16:15:51 -5.36 -3.68 -508.353465 2 1 +2.0206 iter: 72 16:16:51 -5.38 -3.68 -508.354761 2 1 +1.9597 iter: 73 16:17:51 -5.62 -3.41 -508.353243 2 1 +1.9761 iter: 74 16:18:51 -5.70 -3.68 -508.353601 2 1 +2.0016 iter: 75 16:19:51 -5.84 -3.65 -508.354368 2 1 +2.0435 iter: 76 16:20:51 -5.41 -3.84 -508.352536 2 1 +1.9241 iter: 77 16:21:51 -5.94 -3.56 -508.353136 2 1 +1.9146 iter: 78 16:22:51 -5.81 -3.51 -508.352220 2 1 +1.9061 iter: 79 16:23:51 -5.63 -3.58 -508.353079 2 1 +1.9399 iter: 80 16:24:51 -6.16 -3.55 -508.352466 2 1 +1.9729 iter: 81 16:25:51 -5.99 -3.68 -508.350883 2 1 +1.9124 iter: 82 16:26:49 -5.93 -3.74 -508.351549 2 1 +1.9526 iter: 83 16:27:46 -5.76 -3.90 -508.350050 2 1 +1.8758 iter: 84 16:28:45 -5.89 -3.85 -508.351007 2 1 +1.8841 iter: 85 16:29:45 -5.75 -3.78 -508.351816 2 1 +1.8836 iter: 86 16:30:45 -6.01 -3.68 -508.350826 2 1 +1.8932 iter: 87 16:31:46 -5.82 -3.98 -508.350510 2 1 +1.9183 iter: 88 16:32:46 -5.98 -3.82 -508.351317 2 1 +1.9375 iter: 89 16:33:46 -5.82 -3.97 -508.349906 2 1 +1.8996 iter: 90 16:34:46 -6.30 -3.86 -508.350269 2 1 +1.8936 iter: 91 16:35:46 -6.00 -3.95 -508.350963 2 1 +1.9042 iter: 92 16:36:45 -5.74 -4.09 -508.351029 2 1 +1.8809 iter: 93 16:37:45 -5.53 -3.60 -508.349810 2 1 +1.8497 iter: 94 16:38:43 -5.81 -3.69 -508.350324 2 1 +1.8744 iter: 95 16:39:40 -6.06 -3.86 -508.349856 2 1 +1.8340 iter: 96 16:40:40 -5.70 -3.80 -508.351097 2 1 +1.8715 iter: 97 16:41:40 -5.41 -3.67 -508.350418 2 1 +1.7814 iter: 98 16:42:40 -5.57 -3.71 -508.352397 2 1 +1.7714 iter: 99 16:43:40 -5.89 -3.47 -508.351144 2 1 +1.7385 iter: 100 16:44:40 -5.77 -3.67 -508.350413 2 1 +1.7576 iter: 101 16:45:39 -5.95 -3.75 -508.350658 2 1 +1.7048 iter: 102 16:46:39 -5.86 -3.86 -508.351370 2 1 +1.7448 iter: 103 16:47:38 -5.64 -3.73 -508.351874 2 1 +1.7484 iter: 104 16:48:38 -6.09 -3.79 -508.351275 2 1 +1.7187 iter: 105 16:49:39 -5.93 -3.94 -508.351916 2 1 +1.6541 iter: 106 16:50:36 -5.73 -3.91 -508.352250 2 1 +1.7492 iter: 107 16:51:33 -5.54 -3.69 -508.352327 2 1 +1.7742 iter: 108 16:52:33 -5.96 -3.86 -508.352423 2 1 +1.7085 iter: 109 16:53:33 -5.98 -3.90 -508.352672 2 1 +1.7117 iter: 110 16:54:31 -5.73 -3.89 -508.355773 2 1 +1.6631 iter: 111 16:55:32 -5.87 -3.42 -508.354004 2 1 +1.6895 iter: 112 16:56:31 -5.66 -3.53 -508.353000 2 1 +1.7145 iter: 113 16:57:32 -5.62 -3.81 -508.352995 2 1 +1.7245 iter: 114 16:58:32 -6.01 -3.80 -508.353145 2 1 +1.7227 iter: 115 16:59:32 -5.80 -3.74 -508.352753 2 1 +1.7346 iter: 116 17:00:32 -6.31 -3.96 -508.352714 2 1 +1.7443 iter: 117 17:01:32 -6.10 -4.02 -508.352553 2 1 +1.7600 Converged after 117 iterations. Dipole moment: (-55.448865, -47.014263, -0.166800) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.733682) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011390) 1 O ( 0.000000, 0.000000, -0.011608) 2 O ( 0.000000, 0.000000, 0.024719) 3 O ( 0.000000, 0.000000, 0.024722) 4 O ( 0.000000, 0.000000, -0.031429) 5 O ( 0.000000, 0.000000, -0.011469) 6 O ( 0.000000, 0.000000, 0.001629) 7 O ( 0.000000, 0.000000, 0.001636) 8 O ( 0.000000, 0.000000, 0.006417) 9 O ( 0.000000, 0.000000, -0.008711) 10 O ( 0.000000, 0.000000, 0.007926) 11 O ( 0.000000, 0.000000, 0.007990) 12 O ( 0.000000, 0.000000, -0.005022) 13 O ( 0.000000, 0.000000, 0.012541) 14 O ( 0.000000, 0.000000, -0.012412) 15 O ( 0.000000, 0.000000, 0.016976) 16 O ( 0.000000, 0.000000, 0.016976) 17 O ( 0.000000, 0.000000, -0.006593) 18 O ( 0.000000, 0.000000, -0.011335) 19 O ( 0.000000, 0.000000, -0.000576) 20 O ( 0.000000, 0.000000, -0.000580) 21 O ( 0.000000, 0.000000, 0.011504) 22 O ( 0.000000, 0.000000, 0.077228) 23 O ( 0.000000, 0.000000, 0.003168) 24 O ( 0.000000, 0.000000, 0.003234) 25 O ( 0.000000, 0.000000, -0.092904) 26 O ( 0.000000, 0.000000, 0.069019) 27 O ( 0.000000, 0.000000, 0.068411) 28 O ( 0.000000, 0.000000, 0.011976) 29 O ( 0.000000, 0.000000, -0.012487) 30 O ( 0.000000, 0.000000, 0.025695) 31 O ( 0.000000, 0.000000, 0.025704) 32 O ( 0.000000, 0.000000, -0.006657) 33 O ( 0.000000, 0.000000, -0.007747) 34 O ( 0.000000, 0.000000, 0.001829) 35 O ( 0.000000, 0.000000, 0.001825) 36 O ( 0.000000, 0.000000, 0.072586) 37 O ( 0.000000, 0.000000, 0.061596) 38 O ( 0.000000, 0.000000, 0.002292) 39 O ( 0.000000, 0.000000, 0.002322) 40 O ( 0.000000, 0.000000, -0.080735) 41 O ( 0.000000, 0.000000, 0.040478) 42 O ( 0.000000, 0.000000, 0.040276) 43 O ( 0.000000, 0.000000, -0.175527) 44 O ( 0.000000, 0.000000, -0.048261) 45 O ( 0.000000, 0.000000, -0.052371) 46 Ru ( 0.000000, 0.000000, 0.479717) 47 Ru ( 0.000000, 0.000000, -0.713303) 48 Ru ( 0.000000, 0.000000, 0.093396) 49 Ru ( 0.000000, 0.000000, -0.102689) 50 Ru ( 0.000000, 0.000000, 0.093514) 51 Ru ( 0.000000, 0.000000, -0.171169) 52 Ru ( 0.000000, 0.000000, -0.049319) 53 Ru ( 0.000000, 0.000000, -0.414183) 54 Ru ( 0.000000, 0.000000, 0.224832) 55 Ru ( 0.000000, 0.000000, 0.307204) 56 Ru ( 0.000000, 0.000000, 0.030298) 57 Ru ( 0.000000, 0.000000, -0.104244) 58 Ru ( 0.000000, 0.000000, 0.245010) 59 Ru ( 0.000000, 0.000000, 0.014305) 60 Ru ( 0.000000, 0.000000, -0.542827) 61 Ru ( 0.000000, 0.000000, 0.242317) 62 Ru ( 0.000000, 0.000000, -0.738505) 63 Ru ( 0.000000, 0.000000, 0.024233) 64 Ru ( 0.000000, 0.000000, -0.071159) 65 Ru ( 0.000000, 0.000000, 0.113210) 66 Ru ( 0.000000, 0.000000, -0.160073) 67 O ( 0.000000, 0.000000, -0.063167) 68 Ni ( 0.000000, 0.000000, 1.054512) 69 Ni ( 0.000000, 0.000000, 1.264954) 70 O ( 0.000000, 0.000000, -0.005309) 71 Ni ( 0.000000, 0.000000, 0.667835) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +380.195286 Potential: -531.062902 External: +0.000000 XC: -380.587619 Entropy (-ST): -0.373656 Local: +23.289509 -------------------------- Free energy: -508.539381 Extrapolated: -508.352553 Dipole-layer corrected work functions: 5.656393, 6.162450 eV Spin contamination: 4.295777 electrons Fermi level: -5.90942 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04617 0.31302 -5.96005 0.24451 0 335 -5.92755 0.19656 -5.93514 0.20861 0 336 -5.92561 0.19341 -5.84450 0.07148 0 337 -5.88687 0.12971 -5.83325 0.05965 1 334 -6.00824 0.29277 -5.91918 0.18288 1 335 -5.99572 0.28296 -5.87047 0.10484 1 336 -5.93040 0.20113 -5.83465 0.06104 1 337 -5.89679 0.14573 -5.80831 0.03896 No gap Forces in eV/Ang: 0 O 0.00017 0.01372 -0.30296 1 O -0.00017 0.00447 0.58689 2 O -0.47252 -0.02123 -0.66911 3 O 0.47244 -0.02120 -0.66916 4 O -0.00022 0.00069 0.00935 5 O 0.00046 0.04714 0.60156 6 O 0.03178 0.01288 -0.07409 7 O -0.03146 0.01289 -0.07331 8 O -0.00183 -0.00577 0.00416 9 O -0.00017 0.00842 0.00241 10 O 0.01331 0.02591 0.00327 11 O -0.01340 0.02635 0.00232 12 O 0.00253 -0.00447 0.01508 13 O 0.00015 -0.03369 -0.30581 14 O -0.00006 0.05625 0.44818 15 O -0.48313 -0.00431 -0.66581 16 O 0.48295 -0.00428 -0.66589 17 O -0.00052 -0.00758 0.00072 18 O 0.00070 -0.03082 0.19921 19 O -0.07192 -0.00436 -0.04248 20 O 0.07245 -0.00406 -0.04113 21 O -0.00040 0.01312 -0.00069 22 O -0.00108 -0.00585 -0.01057 23 O -0.02413 -0.00452 -0.00206 24 O 0.02312 -0.00412 -0.00225 25 O -0.00552 0.02948 0.02027 26 O -0.01997 -0.00498 0.00358 27 O 0.00995 -0.00424 0.00823 28 O 0.00008 0.03036 -0.34589 29 O -0.00018 -0.06252 0.44995 30 O -0.48209 0.02394 -0.68092 31 O 0.48202 0.02393 -0.68099 32 O 0.00069 0.00581 0.00598 33 O 0.00073 -0.04303 0.47751 34 O 0.03316 -0.02028 -0.07705 35 O -0.03259 -0.02047 -0.07640 36 O 0.00121 0.01092 -0.00250 37 O -0.00052 0.01716 0.00289 38 O 0.01150 0.00356 0.00277 39 O -0.01464 0.00375 -0.00076 40 O -0.00723 0.01509 -0.03457 41 O -0.00190 -0.00375 0.00997 42 O 0.00447 -0.00349 0.00758 43 O -0.00006 0.00306 1.42210 44 O -0.00011 -0.07700 1.45923 45 O -0.00005 0.08311 1.42248 46 Ru 0.00002 -0.00490 1.63180 47 Ru 0.00025 0.10800 -2.49810 48 Ru -0.00005 -0.02814 0.15925 49 Ru -0.00097 -0.04759 -0.28845 50 Ru -0.00155 -0.00886 0.00295 51 Ru -0.00002 -0.00122 0.00313 52 Ru 0.00183 -0.00981 0.00504 53 Ru -0.00042 -0.00803 -0.00137 54 Ru 0.00009 0.00072 1.66961 55 Ru 0.00044 0.03017 -2.26405 56 Ru 0.00027 -0.09513 0.34378 57 Ru -0.00107 0.05055 -0.37843 58 Ru -0.00099 0.01860 0.01563 59 Ru -0.00085 -0.01298 0.00989 60 Ru -0.00464 -0.00558 0.00028 61 Ru 0.00010 0.00523 1.69243 62 Ru 0.00033 -0.13613 -2.50819 63 Ru 0.00050 0.07755 0.34920 64 Ru -0.00095 -0.01614 -0.33296 65 Ru -0.00149 0.01753 -0.01886 66 Ru -0.00131 0.00349 0.00023 67 O -0.00038 0.03988 -0.02691 68 Ni 0.00041 0.02249 0.00669 69 Ni -0.00056 0.00247 0.00434 70 O -0.00654 0.00634 0.02978 71 Ni 0.00128 0.00944 -0.00816 Writing to Ni-ABD245-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 69.828 69.828 0.2% | Symmetrize density: 0.000 0.000 0.0% | Forces: 169.415 169.415 0.4% | Hamiltonian: 7.122 0.006 0.0% | Atomic: 0.792 0.006 0.0% | XC Correction: 0.786 0.786 0.0% | Calculate atomic Hamiltonians: 0.085 0.085 0.0% | Communicate: 2.810 2.810 0.0% | Hartree integrate/restrict: 0.047 0.047 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.355 0.619 0.0% | Communicate bwd 0: 0.125 0.125 0.0% | Communicate bwd 1: 0.127 0.127 0.0% | Communicate fwd 0: 0.110 0.110 0.0% | Communicate fwd 1: 0.139 0.139 0.0% | fft: 0.108 0.108 0.0% | fft2: 0.128 0.128 0.0% | XC 3D grid: 2.021 2.021 0.0% | vbar: 0.006 0.006 0.0% | LCAO initialization: 9.035 0.604 0.0% | LCAO eigensolver: 2.197 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.560 1.560 0.0% | Orbital Layouts: 0.628 0.628 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 5.309 5.309 0.0% | Set positions (LCAO WFS): 0.925 0.716 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.088 0.088 0.0% | mktci: 0.118 0.118 0.0% | Redistribute: 0.007 0.007 0.0% | SCF-cycle: 45529.004 2354.157 5.1% |-| Davidson: 42446.337 6400.574 13.8% |-----| Apply hamiltonian: 743.205 743.205 1.6% || Subspace diag: 7009.716 0.310 0.0% | calc_h_matrix: 2404.124 1686.852 3.6% || Apply hamiltonian: 717.273 717.273 1.5% || diagonalize: 258.934 258.934 0.6% | rotate_psi: 4346.347 4346.347 9.4% |---| calc. matrices: 17099.465 11919.438 25.7% |---------| Apply hamiltonian: 5180.026 5180.026 11.2% |---| diagonalize: 2646.644 2646.644 5.7% |-| rotate_psi: 8546.734 8546.734 18.4% |------| Density: 109.810 0.018 0.0% | Atomic density matrices: 17.374 17.374 0.0% | Mix: 5.338 5.338 0.0% | Multipole moments: 0.601 0.601 0.0% | Pseudo density: 86.479 86.461 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 551.293 0.374 0.0% | Atomic: 60.287 0.482 0.0% | XC Correction: 59.805 59.805 0.1% | Calculate atomic Hamiltonians: 6.495 6.495 0.0% | Communicate: 227.646 227.646 0.5% | Hartree integrate/restrict: 3.239 3.239 0.0% | Poisson: 101.017 46.552 0.1% | Communicate bwd 0: 9.337 9.337 0.0% | Communicate bwd 1: 9.578 9.578 0.0% | Communicate fwd 0: 8.226 8.226 0.0% | Communicate fwd 1: 10.135 10.135 0.0% | fft: 8.040 8.040 0.0% | fft2: 9.149 9.149 0.0% | XC 3D grid: 151.789 151.789 0.3% | vbar: 0.446 0.446 0.0% | Orthonormalize: 67.407 0.006 0.0% | calc_s_matrix: 10.669 10.669 0.0% | inverse-cholesky: 28.327 28.327 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 28.404 28.404 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 602.607 602.607 1.3% || ------------------------------------------------------------------- Total: 46387.019 100.0% Memory usage: 726.76 MiB Date: Thu Oct 27 17:01:51 2022