___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node489.cluster Date: Fri Jun 10 15:18:24 2022 Arch: x86_64 Pid: 45228 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: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} 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 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization 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 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization 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 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2814583.819745 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 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: 4e-08 eV^2 Maximum number of iterations: 1500 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: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 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: 85.95 MiB Calculator: 233.91 MiB Density: 6.62 MiB Arrays: 2.10 MiB Localized functions: 3.94 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 225.46 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1340 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196939 0.041003 20.150917 ( 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 -0.001387 0.007599 23.381335 ( 0.0000, 0.0000, 0.0000) 9 O 3.196509 0.095050 22.794153 ( 0.0000, 0.0000, 0.0000) 10 O 1.241523 1.542398 21.429744 ( 0.0000, 0.0000, 0.0000) 11 O 5.151341 1.541931 21.428955 ( 0.0000, 0.0000, 0.0000) 12 O -0.005245 0.098433 25.822066 ( 0.0000, 0.0000, 0.0000) 13 O 4.421886 1.594601 24.661820 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197030 3.084503 20.164081 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001245 3.089567 23.362471 ( 0.0000, 0.0000, 0.0000) 23 O 3.196558 3.122084 22.644825 ( 0.0000, 0.0000, 0.0000) 24 O 1.243436 4.669077 21.403386 ( 0.0000, 0.0000, 0.0000) 25 O 5.148398 4.669221 21.401623 ( 0.0000, 0.0000, 0.0000) 26 O -0.010794 3.038490 25.831905 ( 0.0000, 0.0000, 0.0000) 27 O 4.407759 4.660128 24.670059 ( 0.0000, 0.0000, 0.0000) 28 O 1.984190 4.660105 24.670731 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196223 6.157199 20.109998 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004824 6.195894 23.332118 ( 0.0000, 0.0000, 0.0000) 38 O 3.196906 6.240623 22.574800 ( 0.0000, 0.0000, 0.0000) 39 O 1.233824 7.785081 21.392445 ( 0.0000, 0.0000, 0.0000) 40 O 5.159721 7.785691 21.391043 ( 0.0000, 0.0000, 0.0000) 41 O -0.000957 6.189248 25.745147 ( 0.0000, 0.0000, 0.0000) 42 O 4.412480 7.701763 24.664825 ( 0.0000, 0.0000, 0.0000) 43 O 1.978115 7.699592 24.665717 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001102 -0.011568 21.458429 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196389 1.531827 21.454390 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194573 -0.086892 24.770313 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003114 1.566291 24.749374 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001519 3.114492 21.448438 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196225 4.651247 21.386825 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195383 3.104936 24.961086 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001296 6.237946 21.458230 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195973 6.172500 24.382671 ( 0.0000, 0.0000, 0.0000) 68 O 3.194827 3.101342 26.645611 ( 0.0000, 0.0000, 0.0000) 69 O 3.188148 0.110159 26.455757 ( 0.0000, 0.0000, 0.0000) 70 O 1.966252 1.594108 24.664761 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002498 7.712689 24.609221 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002009 4.674138 24.605308 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196774 7.814612 21.360349 ( 0.0000, 0.0000, 2.8000) 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 15:20:29 +0.45 +inf -669.885123 3 1 +0.1846 iter: 2 15:21:29 +0.11 -1.08 -977.906045 34 1 +0.0260 iter: 3 15:22:30 -0.13 -0.91 -680.508357 35 1 +1.2491 iter: 4 15:23:30 -0.88 -1.04 -558.450503 4 1 +0.8082 iter: 5 15:24:31 -0.55 -1.26 -665.666552 36 1 +2.5312 iter: 6 15:25:31 -0.82 -1.11 -528.664280 38 1 +4.3225 iter: 7 15:26:31 -1.26 -1.40 -548.343044 34 1 +3.5542 iter: 8 15:27:32 -1.46 -1.33 -524.605963 3 1 +3.5749 iter: 9 15:28:32 -1.51 -1.47 -526.972285 3 1 +3.8250 iter: 10 15:29:33 -1.71 -1.43 -522.741284 4 1 +2.7006 iter: 11 15:30:33 -1.78 -1.51 -533.546326 34 1 +4.0641 iter: 12 15:31:33 -1.86 -1.42 -520.417706 3 1 +3.3957 iter: 13 15:32:33 -2.23 -1.58 -520.437037 3 1 +3.3959 iter: 14 15:33:33 -2.41 -1.61 -518.407945 4 1 +3.1592 iter: 15 15:34:34 -2.02 -1.69 -537.887640 3 1 +3.0861 iter: 16 15:35:33 -1.82 -1.39 -521.789909 3 1 +3.2990 iter: 17 15:36:33 -1.94 -1.64 -519.156672 4 1 +2.5727 iter: 18 15:37:34 -2.14 -1.98 -523.153402 3 1 +2.7952 iter: 19 15:38:33 -2.33 -1.77 -518.802788 3 1 +2.6879 iter: 20 15:39:34 -2.85 -2.21 -518.599297 3 1 +2.3831 iter: 21 15:40:33 -2.72 -2.27 -519.257062 3 1 +2.3340 iter: 22 15:41:34 -3.12 -2.06 -518.467222 3 1 +2.1486 iter: 23 15:42:34 -3.19 -2.36 -518.637711 3 1 +2.3203 iter: 24 15:43:34 -3.29 -2.27 -518.993377 2 1 +2.5603 iter: 25 15:44:34 -3.44 -2.19 -518.772466 3 1 +2.5833 iter: 26 15:45:34 -3.59 -2.29 -518.592055 3 1 +2.6262 iter: 27 15:46:34 -3.63 -2.39 -518.370351 3 1 +2.4656 iter: 28 15:47:33 -3.81 -2.56 -518.368797 3 1 +2.3158 iter: 29 15:48:34 -3.86 -2.61 -518.402105 3 1 +2.2589 iter: 30 15:49:35 -4.34 -2.60 -518.372570 3 1 +2.1564 iter: 31 15:50:35 -4.33 -2.65 -518.381215 3 1 +2.0759 iter: 32 15:51:35 -4.54 -2.64 -518.382704 2 1 +2.0308 iter: 33 15:52:35 -4.46 -2.62 -518.399626 2 1 +1.9685 iter: 34 15:53:35 -3.79 -2.60 -518.688846 3 1 +1.9730 iter: 35 15:54:35 -3.81 -2.33 -518.499265 2 1 +1.9215 iter: 36 15:55:36 -3.56 -2.52 -518.508450 3 1 +1.7572 iter: 37 15:56:37 -3.80 -2.52 -518.394363 3 1 +1.7546 iter: 38 15:57:37 -3.69 -2.67 -518.383664 3 1 +1.7254 iter: 39 15:58:38 -3.92 -2.69 -518.360901 3 1 +1.7705 iter: 40 15:59:38 -4.04 -2.87 -518.412991 2 1 +1.8674 iter: 41 16:00:38 -3.53 -2.74 -518.676057 2 1 +1.7898 iter: 42 16:01:39 -3.52 -2.32 -518.384566 3 1 +1.6526 iter: 43 16:02:39 -3.94 -2.86 -518.378343 3 1 +1.5977 iter: 44 16:03:40 -4.38 -3.17 -518.391497 3 1 +1.5499 iter: 45 16:04:39 -4.53 -2.90 -518.385449 3 1 +1.4724 iter: 46 16:05:39 -4.61 -2.97 -518.388766 3 1 +1.4396 iter: 47 16:06:39 -4.73 -2.96 -518.381756 3 1 +1.4618 iter: 48 16:07:40 -4.49 -3.35 -518.388611 3 1 +1.4223 iter: 49 16:08:40 -5.06 -3.36 -518.387139 2 1 +1.3781 iter: 50 16:09:39 -5.31 -3.27 -518.389334 3 1 +1.3379 iter: 51 16:10:40 -5.31 -3.53 -518.390017 3 1 +1.3060 iter: 52 16:11:39 -5.33 -3.39 -518.393982 3 1 +1.2864 iter: 53 16:12:40 -5.17 -3.49 -518.390547 3 1 +1.3368 iter: 54 16:13:39 -5.64 -3.68 -518.391221 2 1 +1.3122 iter: 55 16:14:39 -5.70 -3.51 -518.394502 2 1 +1.2828 iter: 56 16:15:40 -5.32 -3.71 -518.398088 2 1 +1.2147 iter: 57 16:16:39 -5.15 -3.71 -518.403139 3 1 +1.1631 iter: 58 16:17:39 -5.29 -3.64 -518.405384 3 1 +1.1275 iter: 59 16:18:39 -5.37 -3.84 -518.406134 2 1 +1.1222 iter: 60 16:19:39 -5.70 -3.91 -518.404732 2 1 +1.1041 iter: 61 16:20:39 -5.72 -3.59 -518.408992 2 1 +1.0676 iter: 62 16:21:39 -6.00 -3.93 -518.407645 2 1 +1.0668 iter: 63 16:22:39 -6.21 -3.92 -518.408649 2 1 +1.0578 iter: 64 16:23:39 -6.43 -3.88 -518.407614 2 1 +1.0638 iter: 65 16:24:40 -5.87 -3.85 -518.413281 2 1 +1.0036 iter: 66 16:25:39 -5.92 -3.87 -518.409044 2 1 +1.0225 iter: 67 16:26:39 -5.78 -3.80 -518.414228 2 1 +0.9699 iter: 68 16:27:39 -5.61 -3.93 -518.416986 2 1 +0.9341 iter: 69 16:28:39 -5.81 -3.92 -518.417135 2 1 +0.9290 iter: 70 16:29:39 -5.96 -3.94 -518.418176 2 1 +0.9146 iter: 71 16:30:39 -6.04 -3.98 -518.421020 2 1 +0.9063 iter: 72 16:31:39 -5.98 -3.73 -518.417598 2 1 +0.9358 iter: 73 16:32:39 -6.12 -3.97 -518.418065 2 1 +0.9356 iter: 74 16:33:39 -6.33 -4.06 -518.419624 2 1 +0.9144 iter: 75 16:34:39 -5.99 -3.99 -518.421982 2 1 +0.8767 iter: 76 16:35:39 -5.95 -4.05 -518.424209 2 1 +0.8517 iter: 77 16:36:39 -5.65 -4.11 -518.429660 2 1 +0.8053 iter: 78 16:37:39 -5.46 -3.89 -518.431366 2 1 +0.7662 iter: 79 16:38:39 -5.33 -4.09 -518.437082 2 1 +0.7094 iter: 80 16:39:39 -5.25 -4.20 -518.438970 2 1 +0.6789 iter: 81 16:40:39 -5.49 -4.21 -518.434276 2 1 +0.7181 iter: 82 16:41:39 -6.01 -4.04 -518.433491 2 1 +0.7281 iter: 83 16:42:39 -5.66 -4.06 -518.440402 2 1 +0.6745 iter: 84 16:43:39 -5.45 -3.90 -518.442587 2 1 +0.6363 iter: 85 16:44:39 -5.55 -4.02 -518.444087 2 1 +0.6115 iter: 86 16:45:39 -5.16 -4.10 -518.450821 2 1 +0.5280 iter: 87 16:46:39 -5.19 -3.72 -518.452082 2 1 +0.5161 iter: 88 16:47:39 -5.33 -3.80 -518.453694 2 1 +0.5020 iter: 89 16:48:39 -5.71 -3.86 -518.452096 2 1 +0.5355 iter: 90 16:49:39 -5.61 -3.91 -518.456001 3 1 +0.5116 iter: 91 16:50:39 -5.91 -4.04 -518.454530 2 1 +0.5231 iter: 92 16:51:39 -6.32 -4.17 -518.454226 2 1 +0.5254 iter: 93 16:52:39 -5.77 -4.02 -518.457804 2 1 +0.5050 iter: 94 16:53:39 -5.96 -4.14 -518.457169 2 1 +0.5253 iter: 95 16:54:39 -5.94 -4.01 -518.458839 2 1 +0.5097 iter: 96 16:55:39 -6.08 -4.02 -518.458625 2 1 +0.5189 iter: 97 16:56:39 -6.26 -4.00 -518.457780 2 1 +0.5410 iter: 98 16:57:39 -6.61 -3.98 -518.458235 2 1 +0.5450 iter: 99 16:58:39 -6.29 -3.95 -518.458207 2 1 +0.5246 iter: 100 16:59:39 -6.04 -3.73 -518.456906 2 1 +0.5437 iter: 101 17:00:39 -6.21 -3.92 -518.456569 2 1 +0.5508 iter: 102 17:01:39 -6.15 -4.03 -518.455160 2 1 +0.5664 iter: 103 17:02:39 -5.44 -4.04 -518.449890 3 1 +0.6229 iter: 104 17:03:39 -5.59 -4.13 -518.450446 2 1 +0.6251 iter: 105 17:04:39 -5.87 -4.26 -518.452454 2 1 +0.6027 iter: 106 17:05:39 -5.91 -4.09 -518.454912 2 1 +0.5795 iter: 107 17:06:39 -5.51 -4.13 -518.458302 2 1 +0.5356 iter: 108 17:07:39 -5.39 -4.20 -518.460337 2 1 +0.5182 iter: 109 17:08:39 -5.80 -4.27 -518.460176 2 1 +0.5237 iter: 110 17:09:39 -5.96 -4.19 -518.458438 2 1 +0.5509 iter: 111 17:10:39 -6.49 -4.22 -518.459591 2 1 +0.5461 iter: 112 17:11:39 -6.13 -4.24 -518.461618 2 1 +0.5317 iter: 113 17:12:39 -6.42 -4.26 -518.461120 2 1 +0.5344 iter: 114 17:13:39 -5.74 -4.20 -518.464141 2 1 +0.5160 iter: 115 17:14:39 -5.81 -4.31 -518.464726 2 1 +0.5170 iter: 116 17:15:39 -6.17 -4.27 -518.464767 2 1 +0.5357 iter: 117 17:16:39 -6.11 -3.98 -518.462844 2 1 +0.5600 iter: 118 17:17:39 -5.95 -4.24 -518.465162 2 1 +0.5482 iter: 119 17:18:39 -6.13 -4.33 -518.465577 2 1 +0.5515 iter: 120 17:19:39 -5.90 -4.30 -518.467201 2 1 +0.5447 iter: 121 17:20:39 -5.65 -4.18 -518.465005 2 1 +0.5695 iter: 122 17:21:39 -6.43 -4.19 -518.465351 2 1 +0.5658 iter: 123 17:22:39 -6.07 -4.20 -518.467133 2 1 +0.5523 iter: 124 17:23:39 -5.70 -4.27 -518.468733 2 1 +0.5471 iter: 125 17:24:39 -5.71 -4.34 -518.470014 2 1 +0.5538 iter: 126 17:25:39 -6.08 -4.30 -518.470176 2 1 +0.5682 iter: 127 17:26:39 -6.37 -4.35 -518.469957 2 1 +0.5797 iter: 128 17:27:39 -6.77 -4.28 -518.469920 2 1 +0.5846 iter: 129 17:28:39 -7.21 -4.32 -518.470107 2 1 +0.5899 iter: 130 17:29:39 -7.17 -4.36 -518.469958 2 1 +0.5999 iter: 131 17:30:39 -7.28 -4.37 -518.470329 2 1 +0.6061 iter: 132 17:31:39 -7.22 -4.28 -518.470014 2 1 +0.6098 iter: 133 17:32:39 -6.45 -4.38 -518.469575 2 1 +0.6307 iter: 134 17:33:39 -6.60 -4.36 -518.469509 2 1 +0.6434 iter: 135 17:34:39 -6.74 -4.26 -518.470010 2 1 +0.6481 iter: 136 17:35:39 -6.76 -4.39 -518.470365 2 1 +0.6689 iter: 137 17:36:38 -6.45 -4.46 -518.470353 2 1 +0.7052 iter: 138 17:37:38 -6.38 -4.50 -518.470729 2 1 +0.7279 iter: 139 17:38:37 -6.50 -4.57 -518.471100 2 1 +0.7529 iter: 140 17:39:37 -6.64 -4.34 -518.471094 2 1 +0.7529 iter: 141 17:40:36 -6.98 -4.48 -518.471080 2 1 +0.7475 iter: 142 17:41:36 -7.10 -4.49 -518.471219 2 1 +0.7654 iter: 143 17:42:35 -6.89 -4.53 -518.471333 2 1 +0.7507 iter: 144 17:43:34 -7.17 -4.54 -518.471210 2 1 +0.7457 iter: 145 17:44:33 -6.79 -4.34 -518.471214 2 1 +0.7716 iter: 146 17:45:33 -7.06 -4.35 -518.471248 2 1 +0.7635 iter: 147 17:46:32 -7.35 -4.42 -518.471499 2 1 +0.7637 iter: 148 17:47:32 -7.41 -4.38 -518.471831 2 1 +0.7758 Converged after 148 iterations. Dipole moment: (-57.217363, -65.699468, -0.394327) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.712893) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002338) 1 O ( 0.000000, 0.000000, 0.002362) 2 O ( 0.000000, 0.000000, -0.000117) 3 O ( 0.000000, 0.000000, -0.000111) 4 O ( 0.000000, 0.000000, 0.025473) 5 O ( 0.000000, 0.000000, -0.005264) 6 O ( 0.000000, 0.000000, 0.001022) 7 O ( 0.000000, 0.000000, 0.001022) 8 O ( 0.000000, 0.000000, 0.013478) 9 O ( 0.000000, 0.000000, 0.018393) 10 O ( 0.000000, 0.000000, -0.003748) 11 O ( 0.000000, 0.000000, -0.003821) 12 O ( 0.000000, 0.000000, -0.164967) 13 O ( 0.000000, 0.000000, -0.013526) 14 O ( 0.000000, 0.000000, 0.003989) 15 O ( 0.000000, 0.000000, 0.006903) 16 O ( 0.000000, 0.000000, 0.000893) 17 O ( 0.000000, 0.000000, 0.000889) 18 O ( 0.000000, 0.000000, -0.001102) 19 O ( 0.000000, 0.000000, -0.007264) 20 O ( 0.000000, 0.000000, 0.001603) 21 O ( 0.000000, 0.000000, 0.001628) 22 O ( 0.000000, 0.000000, 0.016930) 23 O ( 0.000000, 0.000000, -0.008777) 24 O ( 0.000000, 0.000000, -0.003139) 25 O ( 0.000000, 0.000000, -0.003000) 26 O ( 0.000000, 0.000000, -0.177116) 27 O ( 0.000000, 0.000000, -0.010240) 28 O ( 0.000000, 0.000000, -0.010373) 29 O ( 0.000000, 0.000000, 0.002411) 30 O ( 0.000000, 0.000000, 0.003932) 31 O ( 0.000000, 0.000000, 0.001179) 32 O ( 0.000000, 0.000000, 0.001175) 33 O ( 0.000000, 0.000000, 0.036198) 34 O ( 0.000000, 0.000000, 0.003894) 35 O ( 0.000000, 0.000000, 0.000253) 36 O ( 0.000000, 0.000000, 0.000226) 37 O ( 0.000000, 0.000000, 0.036799) 38 O ( 0.000000, 0.000000, 0.001705) 39 O ( 0.000000, 0.000000, 0.007187) 40 O ( 0.000000, 0.000000, 0.007407) 41 O ( 0.000000, 0.000000, 0.175700) 42 O ( 0.000000, 0.000000, 0.000619) 43 O ( 0.000000, 0.000000, 0.000533) 44 O ( 0.000000, 0.000000, 0.030802) 45 O ( 0.000000, 0.000000, 0.021799) 46 O ( 0.000000, 0.000000, 0.021827) 47 Ru ( 0.000000, 0.000000, 0.000896) 48 Ru ( 0.000000, 0.000000, 0.115328) 49 Ru ( 0.000000, 0.000000, -0.045169) 50 Ru ( 0.000000, 0.000000, -0.009792) 51 Ru ( 0.000000, 0.000000, 0.012231) 52 Ru ( 0.000000, 0.000000, -0.111876) 53 Ru ( 0.000000, 0.000000, -0.030702) 54 Ru ( 0.000000, 0.000000, -0.864732) 55 Ru ( 0.000000, 0.000000, -0.004542) 56 Ru ( 0.000000, 0.000000, 0.038282) 57 Ru ( 0.000000, 0.000000, 0.015570) 58 Ru ( 0.000000, 0.000000, 0.007881) 59 Ru ( 0.000000, 0.000000, 0.038422) 60 Ru ( 0.000000, 0.000000, 0.019160) 61 Ru ( 0.000000, 0.000000, 0.026161) 62 Ru ( 0.000000, 0.000000, 0.034240) 63 Ru ( 0.000000, 0.000000, 0.124046) 64 Ru ( 0.000000, 0.000000, -0.072157) 65 Ru ( 0.000000, 0.000000, 0.002820) 66 Ru ( 0.000000, 0.000000, -0.141451) 67 Ru ( 0.000000, 0.000000, -0.311938) 68 O ( 0.000000, 0.000000, 0.001555) 69 O ( 0.000000, 0.000000, -0.028931) 70 O ( 0.000000, 0.000000, -0.014010) 71 Ni ( 0.000000, 0.000000, 0.554155) 72 Ni ( 0.000000, 0.000000, 0.473884) 73 Ni ( 0.000000, 0.000000, 0.861604) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +390.333863 Potential: -545.091778 External: +0.000000 XC: -387.385337 Entropy (-ST): -1.705694 Local: +24.524268 -------------------------- Free energy: -519.324678 Extrapolated: -518.471831 Dipole-layer corrected work functions: 5.685536, 6.881890 eV Spin contamination: 2.594136 electrons Fermi level: -6.28371 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38598 0.24516 -6.32685 0.20207 0 341 -6.37439 0.23744 -6.30481 0.18418 0 342 -6.30886 0.18751 -6.27816 0.16204 0 343 -6.25866 0.14590 -6.22535 0.11937 1 340 -6.37184 0.23569 -6.30206 0.18192 1 341 -6.33175 0.20595 -6.29410 0.17531 1 342 -6.30993 0.18839 -6.28003 0.16360 1 343 -6.27987 0.16346 -6.24713 0.13652 Gap: 0.014 eV Transition (v -> c): (s=1, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00017 0.01145 -0.36766 1 O 0.00020 0.08544 0.59309 2 O -0.45929 -0.00504 -0.66004 3 O 0.45934 -0.00509 -0.65984 4 O -0.00205 0.11972 -0.06649 5 O -0.00059 0.11686 0.38362 6 O 0.00941 0.04592 -0.11605 7 O -0.00994 0.04591 -0.11798 8 O -0.00015 -0.14174 -0.12413 9 O 0.00153 0.07092 -0.00113 10 O 0.00041 0.00800 -0.00650 11 O 0.00125 0.00894 -0.00974 12 O 0.01613 0.08429 0.09423 13 O -0.10242 -0.04252 -0.06208 14 O -0.00017 -0.00593 -0.38014 15 O 0.00020 -0.01589 0.42431 16 O -0.45283 0.00681 -0.66059 17 O 0.45297 0.00680 -0.66051 18 O 0.00015 0.00258 0.02262 19 O -0.00292 -0.08961 0.47513 20 O 0.00906 -0.10224 -0.13845 21 O -0.01032 -0.10337 -0.14091 22 O -0.00084 0.12488 -0.08791 23 O -0.00366 -0.01020 0.02435 24 O -0.00710 -0.00998 0.00127 25 O 0.00631 -0.00860 -0.00097 26 O 0.01854 -0.02927 0.06532 27 O -0.08475 0.00254 0.00060 28 O 0.08805 -0.00115 -0.00981 29 O -0.00014 0.00552 -0.34339 30 O 0.00053 -0.11197 0.48936 31 O -0.44952 -0.00082 -0.66577 32 O 0.44962 -0.00079 -0.66570 33 O -0.00228 -0.00210 -0.00288 34 O -0.00185 -0.01428 0.37417 35 O 0.05264 0.00596 -0.08186 36 O -0.05332 0.00635 -0.08413 37 O -0.00197 -0.01256 -0.22147 38 O -0.00130 -0.19150 -0.00382 39 O -0.11902 0.00852 0.03454 40 O 0.11962 0.00881 0.03268 41 O -0.00298 -0.00353 -0.01152 42 O -0.06947 -0.01858 -0.01745 43 O 0.07151 -0.02253 -0.02952 44 O -0.00002 0.02992 1.40160 45 O 0.00011 -0.01373 1.43356 46 O -0.00001 -0.00999 1.41158 47 Ru -0.00008 -0.00327 1.65471 48 Ru -0.00028 -0.00764 -2.41789 49 Ru -0.00097 -0.06062 0.56211 50 Ru 0.00132 -0.01956 -0.26355 51 Ru 0.00019 -0.06110 0.01835 52 Ru -0.00034 -0.07460 0.00403 53 Ru -0.00109 0.04192 0.06168 54 Ru 0.00028 0.04349 0.17636 55 Ru -0.00008 -0.00021 1.67753 56 Ru -0.00057 0.03709 -2.40834 57 Ru -0.00035 -0.01185 0.13217 58 Ru 0.00160 0.03823 -0.31339 59 Ru 0.00079 -0.00198 0.01545 60 Ru -0.00050 0.03657 -0.03044 61 Ru -0.00094 0.04416 0.11587 62 Ru -0.00004 0.00520 1.64824 63 Ru -0.00019 -0.01352 -2.46019 64 Ru -0.00172 0.08879 0.40996 65 Ru 0.00103 -0.02657 -0.22068 66 Ru -0.00047 0.00069 0.07972 67 Ru 0.00121 0.00235 0.05655 68 O 0.01315 0.00381 -0.03357 69 O -0.01777 0.00181 -0.03638 70 O 0.10736 -0.02878 -0.07693 71 Ni 0.00164 0.02331 0.10549 72 Ni -0.00073 -0.00441 0.02991 73 Ni 0.00032 0.01792 -0.01889 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196910 0.042713 20.149967 ( 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 -0.001389 0.005574 23.379562 ( 0.0000, 0.0000, 0.0000) 9 O 3.196531 0.096063 22.794136 ( 0.0000, 0.0000, 0.0000) 10 O 1.241529 1.542512 21.429651 ( 0.0000, 0.0000, 0.0000) 11 O 5.151359 1.542059 21.428815 ( 0.0000, 0.0000, 0.0000) 12 O -0.005015 0.099637 25.823413 ( 0.0000, 0.0000, 0.0000) 13 O 4.420423 1.593993 24.660933 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197033 3.084540 20.164404 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001257 3.091351 23.361215 ( 0.0000, 0.0000, 0.0000) 23 O 3.196506 3.121939 22.645172 ( 0.0000, 0.0000, 0.0000) 24 O 1.243335 4.668934 21.403404 ( 0.0000, 0.0000, 0.0000) 25 O 5.148488 4.669098 21.401609 ( 0.0000, 0.0000, 0.0000) 26 O -0.010529 3.038072 25.832838 ( 0.0000, 0.0000, 0.0000) 27 O 4.406548 4.660164 24.670067 ( 0.0000, 0.0000, 0.0000) 28 O 1.985448 4.660088 24.670591 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196190 6.157169 20.109956 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004852 6.195715 23.328954 ( 0.0000, 0.0000, 0.0000) 38 O 3.196887 6.237887 22.574746 ( 0.0000, 0.0000, 0.0000) 39 O 1.232123 7.785203 21.392938 ( 0.0000, 0.0000, 0.0000) 40 O 5.161430 7.785816 21.391510 ( 0.0000, 0.0000, 0.0000) 41 O -0.000999 6.189198 25.744982 ( 0.0000, 0.0000, 0.0000) 42 O 4.411488 7.701497 24.664575 ( 0.0000, 0.0000, 0.0000) 43 O 1.979137 7.699270 24.665295 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001099 -0.012441 21.458691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196385 1.530761 21.454447 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194557 -0.086293 24.771194 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003110 1.566912 24.751894 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001508 3.114464 21.448659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196218 4.651769 21.386390 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195370 3.105567 24.962741 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001302 6.237956 21.459369 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195991 6.172534 24.383479 ( 0.0000, 0.0000, 0.0000) 68 O 3.195015 3.101396 26.645132 ( 0.0000, 0.0000, 0.0000) 69 O 3.187894 0.110185 26.455238 ( 0.0000, 0.0000, 0.0000) 70 O 1.967786 1.593696 24.663662 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002474 7.713022 24.610728 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002019 4.674075 24.605735 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196778 7.814868 21.360079 ( 0.0000, 0.0000, 2.8000) 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 17:49:48 -3.38 +inf -519.150275 3 1 +0.8920 iter: 2 17:50:49 -1.75 -2.21 -586.565391 4 1 +0.5310 iter: 3 17:51:48 -1.91 -1.27 -518.493248 4 1 +0.9379 iter: 4 17:52:48 -2.83 -2.58 -518.495438 3 1 +0.8035 iter: 5 17:53:48 -3.26 -2.86 -518.497602 3 1 +0.7943 iter: 6 17:54:48 -3.65 -3.06 -518.492662 3 1 +0.8558 iter: 7 17:55:48 -3.86 -3.19 -518.492071 3 1 +0.9154 iter: 8 17:56:48 -4.46 -3.21 -518.487085 3 1 +0.9859 iter: 9 17:57:48 -4.76 -3.33 -518.488950 3 1 +1.0201 iter: 10 17:58:47 -4.98 -3.60 -518.487430 3 1 +1.0476 iter: 11 17:59:47 -5.20 -3.53 -518.488236 2 1 +1.0587 iter: 12 18:00:46 -5.55 -3.46 -518.488574 2 1 +1.0647 iter: 13 18:01:46 -5.92 -3.73 -518.489363 2 1 +1.0783 iter: 14 18:02:45 -5.79 -3.79 -518.491821 2 1 +1.1104 iter: 15 18:03:45 -5.91 -4.02 -518.492390 2 1 +1.1325 iter: 16 18:04:44 -5.94 -4.01 -518.494402 2 1 +1.1677 iter: 17 18:05:43 -5.86 -4.19 -518.495999 2 1 +1.2013 iter: 18 18:06:42 -5.90 -4.27 -518.497975 2 1 +1.2368 iter: 19 18:07:42 -5.97 -4.38 -518.499128 2 1 +1.2644 iter: 20 18:08:41 -6.23 -4.33 -518.499153 2 1 +1.2734 iter: 21 18:09:40 -6.14 -4.21 -518.501651 2 1 +1.3104 iter: 22 18:10:39 -5.93 -4.08 -518.503450 2 1 +1.3406 iter: 23 18:11:39 -6.08 -4.06 -518.504297 2 1 +1.3575 iter: 24 18:12:39 -6.01 -4.00 -518.507116 2 1 +1.3972 iter: 25 18:13:38 -5.85 -4.10 -518.508964 2 1 +1.4185 iter: 26 18:14:37 -6.05 -4.15 -518.506449 2 1 +1.4026 iter: 27 18:15:37 -6.70 -3.99 -518.506455 2 1 +1.3989 iter: 28 18:16:36 -6.47 -3.95 -518.507691 2 1 +1.4177 iter: 29 18:17:36 -5.97 -3.88 -518.511040 3 1 +1.4607 iter: 30 18:18:35 -5.54 -3.64 -518.515790 2 1 +1.5322 iter: 31 18:19:34 -5.02 -4.06 -518.523736 3 1 +1.6614 iter: 32 18:20:34 -5.00 -4.16 -518.526893 2 1 +1.7219 iter: 33 18:21:33 -5.37 -4.11 -518.525937 2 1 +1.7197 iter: 34 18:22:32 -5.24 -3.99 -518.531760 2 1 +1.8126 iter: 35 18:23:32 -5.33 -4.06 -518.533085 2 1 +1.8412 iter: 36 18:24:31 -5.50 -3.98 -518.534422 2 1 +1.8680 iter: 37 18:25:30 -5.96 -3.94 -518.534623 2 1 +1.8751 iter: 38 18:26:29 -5.66 -3.93 -518.530451 2 1 +1.8279 iter: 39 18:27:29 -6.00 -3.83 -518.532588 2 1 +1.8495 iter: 40 18:28:28 -4.98 -3.90 -518.539144 2 1 +1.9854 iter: 41 18:29:28 -5.28 -3.87 -518.541114 2 1 +2.0076 iter: 42 18:30:27 -5.32 -3.78 -518.538879 3 1 +1.9760 iter: 43 18:31:26 -5.15 -3.71 -518.547332 2 1 +1.9986 iter: 44 18:32:25 -5.37 -3.31 -518.541527 2 1 +2.0193 iter: 45 18:33:24 -5.76 -3.79 -518.543171 2 1 +2.0497 iter: 46 18:34:24 -5.56 -3.76 -518.541263 2 1 +1.9910 iter: 47 18:35:23 -5.35 -3.77 -518.537506 2 1 +1.9335 iter: 48 18:36:23 -5.32 -3.95 -518.535637 2 1 +1.8866 iter: 49 18:37:22 -5.58 -4.10 -518.536036 2 1 +1.8690 iter: 50 18:38:21 -5.59 -3.80 -518.532505 2 1 +1.8452 iter: 51 18:39:21 -5.89 -3.92 -518.532255 2 1 +1.8268 iter: 52 18:40:20 -5.94 -4.18 -518.530954 2 1 +1.7995 iter: 53 18:41:20 -6.17 -4.32 -518.530617 2 1 +1.7881 iter: 54 18:42:19 -6.40 -4.20 -518.531934 2 1 +1.8030 iter: 55 18:43:19 -6.57 -4.30 -518.532589 2 1 +1.8102 iter: 56 18:44:19 -5.85 -4.29 -518.535750 2 1 +1.8561 iter: 57 18:45:18 -5.95 -4.41 -518.536489 2 1 +1.8693 iter: 58 18:46:18 -6.29 -4.27 -518.536363 2 1 +1.8767 iter: 59 18:47:18 -6.51 -4.34 -518.535454 2 1 +1.8711 iter: 60 18:48:18 -6.48 -4.13 -518.536945 2 1 +1.8866 iter: 61 18:49:18 -6.30 -4.35 -518.537777 2 1 +1.8989 iter: 62 18:50:18 -6.50 -4.34 -518.537689 2 1 +1.8991 iter: 63 18:51:18 -6.31 -4.17 -518.539126 2 1 +1.9130 iter: 64 18:52:18 -6.23 -4.48 -518.539746 2 1 +1.9246 iter: 65 18:53:18 -6.17 -4.44 -518.540953 2 1 +1.9398 iter: 66 18:54:18 -6.37 -4.56 -518.541222 2 1 +1.9438 iter: 67 18:55:18 -6.63 -4.49 -518.541507 2 1 +1.9465 iter: 68 18:56:18 -7.12 -4.49 -518.541445 2 1 +1.9452 iter: 69 18:57:18 -7.55 -4.48 -518.541323 1 1 +1.9430 Converged after 69 iterations. Dipole moment: (-57.240545, -65.699561, -0.400287) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.921140) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002550) 1 O ( 0.000000, 0.000000, 0.019025) 2 O ( 0.000000, 0.000000, -0.002578) 3 O ( 0.000000, 0.000000, -0.002571) 4 O ( 0.000000, 0.000000, 0.020159) 5 O ( 0.000000, 0.000000, -0.007147) 6 O ( 0.000000, 0.000000, 0.000965) 7 O ( 0.000000, 0.000000, 0.000960) 8 O ( 0.000000, 0.000000, 0.018266) 9 O ( 0.000000, 0.000000, 0.015655) 10 O ( 0.000000, 0.000000, -0.003415) 11 O ( 0.000000, 0.000000, -0.003483) 12 O ( 0.000000, 0.000000, -0.185254) 13 O ( 0.000000, 0.000000, -0.014403) 14 O ( 0.000000, 0.000000, 0.004844) 15 O ( 0.000000, 0.000000, 0.022406) 16 O ( 0.000000, 0.000000, -0.000628) 17 O ( 0.000000, 0.000000, -0.000629) 18 O ( 0.000000, 0.000000, -0.000513) 19 O ( 0.000000, 0.000000, -0.009416) 20 O ( 0.000000, 0.000000, 0.001801) 21 O ( 0.000000, 0.000000, 0.001818) 22 O ( 0.000000, 0.000000, 0.023266) 23 O ( 0.000000, 0.000000, -0.008969) 24 O ( 0.000000, 0.000000, -0.002749) 25 O ( 0.000000, 0.000000, -0.002602) 26 O ( 0.000000, 0.000000, -0.187264) 27 O ( 0.000000, 0.000000, -0.011064) 28 O ( 0.000000, 0.000000, -0.011192) 29 O ( 0.000000, 0.000000, 0.003771) 30 O ( 0.000000, 0.000000, 0.020278) 31 O ( 0.000000, 0.000000, -0.001413) 32 O ( 0.000000, 0.000000, -0.001414) 33 O ( 0.000000, 0.000000, 0.032735) 34 O ( 0.000000, 0.000000, 0.003637) 35 O ( 0.000000, 0.000000, 0.000107) 36 O ( 0.000000, 0.000000, 0.000072) 37 O ( 0.000000, 0.000000, 0.036551) 38 O ( 0.000000, 0.000000, -0.000275) 39 O ( 0.000000, 0.000000, 0.009206) 40 O ( 0.000000, 0.000000, 0.009437) 41 O ( 0.000000, 0.000000, 0.182744) 42 O ( 0.000000, 0.000000, -0.001432) 43 O ( 0.000000, 0.000000, -0.001517) 44 O ( 0.000000, 0.000000, 0.126882) 45 O ( 0.000000, 0.000000, 0.103816) 46 O ( 0.000000, 0.000000, 0.120193) 47 Ru ( 0.000000, 0.000000, -0.058609) 48 Ru ( 0.000000, 0.000000, 0.429021) 49 Ru ( 0.000000, 0.000000, -0.087504) 50 Ru ( 0.000000, 0.000000, -0.011843) 51 Ru ( 0.000000, 0.000000, 0.058239) 52 Ru ( 0.000000, 0.000000, -0.144100) 53 Ru ( 0.000000, 0.000000, -0.026417) 54 Ru ( 0.000000, 0.000000, -0.952400) 55 Ru ( 0.000000, 0.000000, -0.016293) 56 Ru ( 0.000000, 0.000000, 0.361673) 57 Ru ( 0.000000, 0.000000, -0.004778) 58 Ru ( 0.000000, 0.000000, 0.013157) 59 Ru ( 0.000000, 0.000000, 0.075066) 60 Ru ( 0.000000, 0.000000, 0.036846) 61 Ru ( 0.000000, 0.000000, 0.022206) 62 Ru ( 0.000000, 0.000000, 0.007129) 63 Ru ( 0.000000, 0.000000, 0.566593) 64 Ru ( 0.000000, 0.000000, -0.116698) 65 Ru ( 0.000000, 0.000000, 0.009923) 66 Ru ( 0.000000, 0.000000, -0.151174) 67 Ru ( 0.000000, 0.000000, -0.344169) 68 O ( 0.000000, 0.000000, -0.003454) 69 O ( 0.000000, 0.000000, -0.025611) 70 O ( 0.000000, 0.000000, -0.014878) 71 Ni ( 0.000000, 0.000000, 0.556809) 72 Ni ( 0.000000, 0.000000, 0.477292) 73 Ni ( 0.000000, 0.000000, 0.864894) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +392.511961 Potential: -546.782339 External: +0.000000 XC: -387.937963 Entropy (-ST): -1.632318 Local: +24.483176 -------------------------- Free energy: -519.357482 Extrapolated: -518.541323 Dipole-layer corrected work functions: 5.659727, 6.874163 eV Spin contamination: 2.999028 electrons Fermi level: -6.26694 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.42349 0.27571 -6.30260 0.19607 0 341 -6.36888 0.24495 -6.25446 0.15628 0 342 -6.29636 0.19101 -6.21647 0.12547 0 343 -6.25928 0.16028 -6.19857 0.11181 1 340 -6.38439 0.25465 -6.27535 0.17367 1 341 -6.35179 0.23341 -6.25410 0.15598 1 342 -6.31424 0.20536 -6.22127 0.12925 1 343 -6.27566 0.17392 -6.16453 0.08807 No gap Forces in eV/Ang: 0 O -0.00015 0.01206 -0.36867 1 O 0.00026 0.08239 0.56008 2 O -0.46362 -0.00828 -0.66626 3 O 0.46369 -0.00831 -0.66608 4 O -0.00272 0.09822 -0.07285 5 O -0.00058 0.11803 0.38484 6 O 0.00219 0.04539 -0.12867 7 O -0.00273 0.04542 -0.13063 8 O -0.00196 -0.11923 -0.07595 9 O 0.00167 0.04126 -0.00792 10 O -0.00368 0.00290 -0.00547 11 O 0.00504 0.00371 -0.00813 12 O 0.01229 0.07099 0.11037 13 O -0.07503 -0.02305 -0.06184 14 O -0.00015 -0.00692 -0.37975 15 O 0.00022 -0.01186 0.35199 16 O -0.45310 0.00877 -0.66765 17 O 0.45325 0.00875 -0.66758 18 O 0.00011 0.00341 -0.00286 19 O -0.00284 -0.09006 0.47831 20 O -0.00106 -0.10063 -0.14832 21 O -0.00024 -0.10181 -0.15082 22 O -0.00148 0.11774 -0.06333 23 O -0.00264 -0.01118 -0.00666 24 O -0.00196 -0.01021 -0.00685 25 O 0.00116 -0.00921 -0.00897 26 O 0.01878 -0.01703 0.08936 27 O -0.05160 -0.00222 0.01061 28 O 0.05009 -0.00424 0.00233 29 O -0.00012 0.00448 -0.34516 30 O 0.00060 -0.10554 0.45389 31 O -0.48047 0.00033 -0.67143 32 O 0.48058 0.00036 -0.67137 33 O -0.00217 0.00472 -0.02773 34 O -0.00180 -0.01558 0.37540 35 O 0.05719 0.00637 -0.09006 36 O -0.05788 0.00676 -0.09238 37 O -0.00820 -0.00624 -0.14496 38 O -0.00164 -0.15460 0.00551 39 O -0.07420 -0.00102 0.02429 40 O 0.07367 -0.00020 0.02120 41 O -0.00251 -0.00480 -0.01551 42 O -0.04293 -0.00497 -0.01468 43 O 0.04330 -0.00936 -0.02653 44 O 0.00003 -0.00079 1.45692 45 O 0.00017 -0.02024 1.52552 46 O 0.00001 0.02564 1.46546 47 Ru -0.00009 -0.00258 1.66083 48 Ru -0.00034 0.00648 -2.45400 49 Ru -0.00105 -0.05304 0.61798 50 Ru 0.00132 -0.01759 -0.25814 51 Ru 0.00027 -0.02161 0.01881 52 Ru -0.00015 -0.02238 0.02544 53 Ru -0.00044 0.03080 0.01644 54 Ru 0.00095 0.02704 0.13425 55 Ru -0.00008 -0.00025 1.68091 56 Ru -0.00062 0.03105 -2.44125 57 Ru -0.00032 -0.01598 0.18480 58 Ru 0.00156 0.04057 -0.30692 59 Ru 0.00043 -0.00413 0.00926 60 Ru -0.00034 -0.00738 -0.00702 61 Ru 0.00005 0.02023 0.03854 62 Ru -0.00005 0.00456 1.65582 63 Ru -0.00029 -0.02474 -2.55306 64 Ru -0.00181 0.08590 0.47368 65 Ru 0.00102 -0.03032 -0.21576 66 Ru -0.00030 -0.01150 0.03319 67 Ru 0.00151 0.00569 0.03589 68 O 0.01220 0.00376 0.03965 69 O -0.01559 0.00276 0.01665 70 O 0.08192 -0.01436 -0.08048 71 Ni 0.00154 0.01022 0.07789 72 Ni -0.00046 0.00005 0.01133 73 Ni 0.00023 0.01464 -0.01733 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196759 0.048603 20.145823 ( 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 -0.001484 -0.001541 23.374690 ( 0.0000, 0.0000, 0.0000) 9 O 3.196626 0.098746 22.793747 ( 0.0000, 0.0000, 0.0000) 10 O 1.241358 1.542731 21.429325 ( 0.0000, 0.0000, 0.0000) 11 O 5.151612 1.542325 21.428330 ( 0.0000, 0.0000, 0.0000) 12 O -0.004266 0.103872 25.829626 ( 0.0000, 0.0000, 0.0000) 13 O 4.415813 1.592466 24.657358 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197039 3.084728 20.164496 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001337 3.098224 23.357309 ( 0.0000, 0.0000, 0.0000) 23 O 3.196343 3.121302 22.645100 ( 0.0000, 0.0000, 0.0000) 24 O 1.243170 4.668347 21.403089 ( 0.0000, 0.0000, 0.0000) 25 O 5.148607 4.668572 21.401172 ( 0.0000, 0.0000, 0.0000) 26 O -0.009447 3.036965 25.837758 ( 0.0000, 0.0000, 0.0000) 27 O 4.403233 4.660084 24.670579 ( 0.0000, 0.0000, 0.0000) 28 O 1.988723 4.659874 24.670603 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196064 6.157373 20.108605 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005263 6.195291 23.319809 ( 0.0000, 0.0000, 0.0000) 38 O 3.196796 6.228585 22.574970 ( 0.0000, 0.0000, 0.0000) 39 O 1.227386 7.785240 21.394444 ( 0.0000, 0.0000, 0.0000) 40 O 5.166148 7.785895 21.392850 ( 0.0000, 0.0000, 0.0000) 41 O -0.001149 6.188933 25.744126 ( 0.0000, 0.0000, 0.0000) 42 O 4.408741 7.701074 24.663700 ( 0.0000, 0.0000, 0.0000) 43 O 1.981922 7.698596 24.663732 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001084 -0.014087 21.459773 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196374 1.528943 21.455701 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194525 -0.084402 24.772600 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003062 1.568639 24.760073 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001480 3.114247 21.449256 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196196 4.651785 21.385749 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195363 3.106977 24.965745 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001321 6.237414 21.461755 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196075 6.172829 24.385760 ( 0.0000, 0.0000, 0.0000) 68 O 3.195729 3.101614 26.646685 ( 0.0000, 0.0000, 0.0000) 69 O 3.186972 0.110335 26.455666 ( 0.0000, 0.0000, 0.0000) 70 O 1.972774 1.592722 24.659048 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002384 7.713744 24.615506 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002049 4.674033 24.606577 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196793 7.815747 21.359062 ( 0.0000, 0.0000, 2.8000) 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 18:59:32 -2.66 +inf -518.669751 3 1 +1.6436 iter: 2 19:00:32 -2.82 -2.58 -522.021847 4 1 +2.2588 iter: 3 19:01:32 -2.84 -1.81 -519.040263 3 1 +2.0858 iter: 4 19:02:32 -3.21 -2.28 -518.567890 4 1 +2.0178 iter: 5 19:03:31 -3.91 -2.88 -518.611632 3 1 +2.0195 iter: 6 19:04:30 -4.21 -2.73 -518.654148 3 1 +2.0653 iter: 7 19:05:30 -4.10 -2.62 -518.544198 3 1 +2.1374 iter: 8 19:06:29 -4.27 -3.23 -518.542922 2 1 +2.1332 iter: 9 19:07:29 -4.44 -3.20 -518.556202 2 1 +2.0708 iter: 10 19:08:28 -4.74 -3.19 -518.548737 3 1 +2.1075 iter: 11 19:09:28 -4.77 -3.31 -518.553209 3 1 +2.0613 iter: 12 19:10:28 -5.17 -3.35 -518.550364 2 1 +2.0462 iter: 13 19:11:28 -5.17 -3.60 -518.553306 3 1 +2.0409 iter: 14 19:12:29 -5.38 -3.44 -518.550948 3 1 +2.0234 iter: 15 19:13:29 -5.55 -3.84 -518.551794 2 1 +2.0064 iter: 16 19:14:28 -5.36 -3.87 -518.553125 2 1 +2.0046 iter: 17 19:15:28 -5.34 -3.63 -518.553913 2 1 +1.9768 iter: 18 19:16:28 -5.54 -3.72 -518.553997 2 1 +1.9650 iter: 19 19:17:28 -5.76 -3.75 -518.554275 2 1 +1.9573 iter: 20 19:18:28 -5.99 -3.72 -518.554399 2 1 +1.9514 iter: 21 19:19:28 -5.80 -3.71 -518.555178 2 1 +1.9481 iter: 22 19:20:28 -5.94 -3.64 -518.555281 2 1 +1.9588 iter: 23 19:21:28 -5.86 -3.52 -518.556114 3 1 +1.9556 iter: 24 19:22:27 -5.50 -3.49 -518.556473 3 1 +1.9471 iter: 25 19:23:27 -4.65 -3.40 -518.555904 3 1 +1.9607 iter: 26 19:24:26 -4.75 -3.20 -518.551470 2 1 +1.9737 iter: 27 19:25:26 -5.15 -3.41 -518.551187 2 1 +2.0028 iter: 28 19:26:25 -4.74 -3.47 -518.554545 3 1 +1.9880 iter: 29 19:27:24 -5.00 -3.42 -518.551862 3 1 +2.0156 iter: 30 19:28:23 -5.23 -3.70 -518.552327 2 1 +2.0164 iter: 31 19:29:22 -5.54 -3.99 -518.552714 2 1 +2.0144 iter: 32 19:30:22 -6.00 -3.96 -518.553435 2 1 +2.0234 iter: 33 19:31:21 -5.94 -3.76 -518.552397 3 1 +2.0253 iter: 34 19:32:21 -6.29 -4.02 -518.552918 2 1 +2.0268 iter: 35 19:33:20 -6.50 -4.13 -518.552703 2 1 +2.0276 iter: 36 19:34:20 -6.70 -4.27 -518.553016 2 1 +2.0261 iter: 37 19:35:19 -6.90 -4.36 -518.552909 2 1 +2.0308 iter: 38 19:36:19 -6.87 -4.04 -518.553231 2 1 +2.0292 iter: 39 19:37:18 -6.66 -4.41 -518.553622 2 1 +2.0300 iter: 40 19:38:18 -7.09 -4.36 -518.553541 2 1 +2.0305 iter: 41 19:39:18 -7.15 -4.35 -518.553459 2 1 +2.0322 iter: 42 19:40:18 -6.88 -4.42 -518.553876 2 1 +2.0381 iter: 43 19:41:18 -6.94 -4.32 -518.553862 2 1 +2.0416 iter: 44 19:42:18 -6.84 -4.30 -518.554023 2 1 +2.0486 iter: 45 19:43:18 -6.87 -4.25 -518.554022 2 1 +2.0535 iter: 46 19:44:19 -6.83 -4.21 -518.553843 2 1 +2.0554 iter: 47 19:45:24 -6.98 -4.21 -518.553836 2 1 +2.0578 iter: 48 19:46:23 -7.16 -4.21 -518.553730 2 1 +2.0571 iter: 49 19:47:23 -7.08 -4.22 -518.553486 2 1 +2.0566 iter: 50 19:48:22 -5.88 -4.11 -518.555301 2 1 +2.0647 iter: 51 19:49:22 -5.30 -3.87 -518.552806 2 1 +2.0484 iter: 52 19:50:21 -5.64 -4.33 -518.553054 2 1 +2.0331 iter: 53 19:51:21 -5.77 -4.27 -518.553732 2 1 +2.0357 iter: 54 19:52:20 -5.93 -4.43 -518.553943 2 1 +2.0367 iter: 55 19:53:20 -6.42 -4.53 -518.554170 2 1 +2.0378 iter: 56 19:54:19 -6.92 -4.51 -518.554220 2 1 +2.0399 iter: 57 19:55:19 -6.63 -4.38 -518.553998 2 1 +2.0322 iter: 58 19:56:18 -6.99 -4.52 -518.553993 2 1 +2.0303 iter: 59 19:57:18 -6.50 -4.56 -518.554507 2 1 +2.0369 iter: 60 19:58:17 -6.65 -4.36 -518.554411 2 1 +2.0408 iter: 61 19:59:17 -6.87 -4.40 -518.554349 2 1 +2.0460 iter: 62 20:00:16 -6.96 -4.33 -518.554403 2 1 +2.0500 iter: 63 20:01:16 -6.61 -4.29 -518.554378 2 1 +2.0587 iter: 64 20:02:16 -6.55 -4.06 -518.554402 2 1 +2.0616 iter: 65 20:03:15 -6.49 -4.14 -518.554275 2 1 +2.0633 iter: 66 20:04:14 -6.62 -4.14 -518.554019 2 1 +2.0598 iter: 67 20:05:14 -6.55 -4.12 -518.554357 2 1 +2.0629 iter: 68 20:06:13 -5.67 -4.10 -518.557257 2 1 +2.0709 iter: 69 20:07:12 -5.43 -3.48 -518.557295 2 1 +2.0582 iter: 70 20:08:12 -5.44 -3.53 -518.554652 2 1 +2.0425 iter: 71 20:09:11 -5.68 -4.42 -518.555100 2 1 +2.0285 iter: 72 20:10:10 -5.83 -4.42 -518.555061 2 1 +2.0247 iter: 73 20:11:10 -6.01 -4.52 -518.555093 2 1 +2.0216 iter: 74 20:12:09 -6.11 -4.47 -518.555240 2 1 +2.0279 iter: 75 20:13:09 -6.51 -4.50 -518.555117 2 1 +2.0319 iter: 76 20:14:09 -6.87 -4.61 -518.555133 2 1 +2.0317 iter: 77 20:15:09 -6.92 -4.67 -518.555073 2 1 +2.0302 iter: 78 20:16:09 -7.55 -4.72 -518.555194 2 1 +2.0276 Converged after 78 iterations. Dipole moment: (-57.301834, -65.745782, -0.396305) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.025155) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001429) 1 O ( 0.000000, 0.000000, 0.020164) 2 O ( 0.000000, 0.000000, -0.005466) 3 O ( 0.000000, 0.000000, -0.005458) 4 O ( 0.000000, 0.000000, 0.019237) 5 O ( 0.000000, 0.000000, -0.006730) 6 O ( 0.000000, 0.000000, 0.000740) 7 O ( 0.000000, 0.000000, 0.000736) 8 O ( 0.000000, 0.000000, 0.019127) 9 O ( 0.000000, 0.000000, 0.014696) 10 O ( 0.000000, 0.000000, -0.003563) 11 O ( 0.000000, 0.000000, -0.003614) 12 O ( 0.000000, 0.000000, -0.184738) 13 O ( 0.000000, 0.000000, -0.015442) 14 O ( 0.000000, 0.000000, 0.004556) 15 O ( 0.000000, 0.000000, 0.023649) 16 O ( 0.000000, 0.000000, -0.003634) 17 O ( 0.000000, 0.000000, -0.003635) 18 O ( 0.000000, 0.000000, -0.000326) 19 O ( 0.000000, 0.000000, -0.008985) 20 O ( 0.000000, 0.000000, 0.001500) 21 O ( 0.000000, 0.000000, 0.001518) 22 O ( 0.000000, 0.000000, 0.023887) 23 O ( 0.000000, 0.000000, -0.009946) 24 O ( 0.000000, 0.000000, -0.002558) 25 O ( 0.000000, 0.000000, -0.002403) 26 O ( 0.000000, 0.000000, -0.189732) 27 O ( 0.000000, 0.000000, -0.010753) 28 O ( 0.000000, 0.000000, -0.010869) 29 O ( 0.000000, 0.000000, 0.002902) 30 O ( 0.000000, 0.000000, 0.022105) 31 O ( 0.000000, 0.000000, -0.004731) 32 O ( 0.000000, 0.000000, -0.004734) 33 O ( 0.000000, 0.000000, 0.031803) 34 O ( 0.000000, 0.000000, 0.004493) 35 O ( 0.000000, 0.000000, -0.000190) 36 O ( 0.000000, 0.000000, -0.000229) 37 O ( 0.000000, 0.000000, 0.037541) 38 O ( 0.000000, 0.000000, -0.000620) 39 O ( 0.000000, 0.000000, 0.010084) 40 O ( 0.000000, 0.000000, 0.010315) 41 O ( 0.000000, 0.000000, 0.199177) 42 O ( 0.000000, 0.000000, -0.001795) 43 O ( 0.000000, 0.000000, -0.001893) 44 O ( 0.000000, 0.000000, 0.137316) 45 O ( 0.000000, 0.000000, 0.121316) 46 O ( 0.000000, 0.000000, 0.135620) 47 Ru ( 0.000000, 0.000000, -0.107141) 48 Ru ( 0.000000, 0.000000, 0.487001) 49 Ru ( 0.000000, 0.000000, -0.104193) 50 Ru ( 0.000000, 0.000000, -0.003307) 51 Ru ( 0.000000, 0.000000, 0.061308) 52 Ru ( 0.000000, 0.000000, -0.154490) 53 Ru ( 0.000000, 0.000000, -0.025525) 54 Ru ( 0.000000, 0.000000, -0.972986) 55 Ru ( 0.000000, 0.000000, -0.052263) 56 Ru ( 0.000000, 0.000000, 0.473092) 57 Ru ( 0.000000, 0.000000, -0.022050) 58 Ru ( 0.000000, 0.000000, 0.021976) 59 Ru ( 0.000000, 0.000000, 0.070446) 60 Ru ( 0.000000, 0.000000, 0.047884) 61 Ru ( 0.000000, 0.000000, 0.019899) 62 Ru ( 0.000000, 0.000000, -0.044668) 63 Ru ( 0.000000, 0.000000, 0.610793) 64 Ru ( 0.000000, 0.000000, -0.138005) 65 Ru ( 0.000000, 0.000000, 0.020140) 66 Ru ( 0.000000, 0.000000, -0.157796) 67 Ru ( 0.000000, 0.000000, -0.356568) 68 O ( 0.000000, 0.000000, -0.004099) 69 O ( 0.000000, 0.000000, -0.024833) 70 O ( 0.000000, 0.000000, -0.015823) 71 Ni ( 0.000000, 0.000000, 0.585957) 72 Ni ( 0.000000, 0.000000, 0.505349) 73 Ni ( 0.000000, 0.000000, 0.882245) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +394.952809 Potential: -548.813254 External: +0.000000 XC: -388.354452 Entropy (-ST): -1.623661 Local: +24.471533 -------------------------- Free energy: -519.367024 Extrapolated: -518.555194 Dipole-layer corrected work functions: 5.655566, 6.857921 eV Spin contamination: 3.244723 electrons Fermi level: -6.25674 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.41338 0.27575 -6.28690 0.19161 0 341 -6.35976 0.24565 -6.23888 0.15182 0 342 -6.29568 0.19871 -6.21187 0.12989 0 343 -6.25367 0.16410 -6.18803 0.11156 1 340 -6.37842 0.25717 -6.26565 0.17408 1 341 -6.34228 0.23390 -6.24588 0.15762 1 342 -6.29622 0.19914 -6.21248 0.13037 1 343 -6.27230 0.17960 -6.14621 0.08292 No gap Forces in eV/Ang: 0 O -0.00013 0.01361 -0.36820 1 O 0.00034 0.07916 0.54462 2 O -0.46490 -0.00736 -0.66788 3 O 0.46497 -0.00740 -0.66768 4 O -0.00403 0.06592 -0.02731 5 O -0.00040 0.11782 0.38541 6 O 0.00519 0.05126 -0.13748 7 O -0.00580 0.05151 -0.13963 8 O -0.00743 -0.02918 0.06367 9 O 0.00174 -0.01092 -0.01001 10 O -0.00653 -0.00636 0.00365 11 O 0.00694 -0.00603 0.00200 12 O -0.00309 0.08449 0.09290 13 O 0.05375 0.03037 -0.02615 14 O -0.00014 -0.00828 -0.38083 15 O 0.00021 -0.01256 0.35655 16 O -0.46396 0.00818 -0.66924 17 O 0.46411 0.00816 -0.66916 18 O -0.00012 -0.01121 -0.01459 19 O -0.00262 -0.09382 0.47839 20 O -0.00204 -0.10106 -0.15149 21 O 0.00066 -0.10237 -0.15410 22 O -0.00170 0.06430 0.03838 23 O -0.00023 -0.01176 -0.02661 24 O 0.01048 -0.01467 -0.01933 25 O -0.01166 -0.01526 -0.02196 26 O 0.02190 -0.02418 0.08720 27 O 0.01553 -0.00854 0.02921 28 O -0.02689 -0.00848 0.02371 29 O -0.00010 0.00366 -0.34451 30 O 0.00069 -0.09850 0.45078 31 O -0.47946 -0.00029 -0.67303 32 O 0.47955 -0.00026 -0.67296 33 O -0.00196 0.01540 -0.00608 34 O -0.00166 -0.01610 0.36888 35 O 0.06024 0.00631 -0.09194 36 O -0.06099 0.00667 -0.09445 37 O -0.02232 -0.00590 -0.00918 38 O -0.00262 -0.08669 0.05255 39 O 0.03306 -0.01995 0.00697 40 O -0.03733 -0.01974 0.00272 41 O -0.00120 -0.00654 -0.00218 42 O 0.01717 0.02773 0.00047 43 O -0.02118 0.02202 -0.00920 44 O 0.00004 0.00215 1.47599 45 O 0.00018 -0.01177 1.53631 46 O 0.00000 0.01382 1.47716 47 Ru -0.00008 -0.00210 1.66154 48 Ru -0.00036 0.00660 -2.44603 49 Ru -0.00138 -0.02984 0.60660 50 Ru 0.00130 -0.01874 -0.25687 51 Ru 0.00017 0.02892 -0.00171 52 Ru -0.00021 0.06517 -0.00854 53 Ru 0.00103 0.00021 -0.04057 54 Ru 0.00427 -0.01417 0.00675 55 Ru -0.00007 0.00075 1.68462 56 Ru -0.00065 0.02626 -2.44876 57 Ru -0.00026 -0.01961 0.20571 58 Ru 0.00142 0.04802 -0.30789 59 Ru -0.00017 0.00778 -0.01684 60 Ru -0.00025 -0.06432 -0.00865 61 Ru 0.00079 -0.01527 -0.03512 62 Ru -0.00004 0.00335 1.65877 63 Ru -0.00030 -0.02275 -2.54089 64 Ru -0.00212 0.07454 0.47576 65 Ru 0.00096 -0.03632 -0.21802 66 Ru 0.00001 -0.01803 -0.07055 67 Ru 0.00014 -0.00813 -0.03936 68 O 0.00826 -0.00109 0.09168 69 O -0.01685 0.00225 0.07159 70 O -0.04985 0.04081 -0.04867 71 Ni 0.00087 -0.02493 0.00974 72 Ni 0.00044 0.02882 -0.02080 73 Ni -0.00031 -0.00005 -0.01428 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196660 0.051204 20.144420 ( 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 -0.001621 -0.003820 23.374364 ( 0.0000, 0.0000, 0.0000) 9 O 3.196677 0.099344 22.793522 ( 0.0000, 0.0000, 0.0000) 10 O 1.241228 1.542702 21.429304 ( 0.0000, 0.0000, 0.0000) 11 O 5.151769 1.542314 21.428240 ( 0.0000, 0.0000, 0.0000) 12 O -0.004122 0.106351 25.832565 ( 0.0000, 0.0000, 0.0000) 13 O 4.415488 1.592516 24.656076 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197039 3.084581 20.164401 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001380 3.100957 23.356907 ( 0.0000, 0.0000, 0.0000) 23 O 3.196295 3.120961 22.644793 ( 0.0000, 0.0000, 0.0000) 24 O 1.243281 4.667964 21.402733 ( 0.0000, 0.0000, 0.0000) 25 O 5.148466 4.668196 21.400741 ( 0.0000, 0.0000, 0.0000) 26 O -0.008826 3.036238 25.840257 ( 0.0000, 0.0000, 0.0000) 27 O 4.402545 4.659946 24.671139 ( 0.0000, 0.0000, 0.0000) 28 O 1.989236 4.659697 24.670942 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196001 6.157644 20.108309 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005702 6.195061 23.317115 ( 0.0000, 0.0000, 0.0000) 38 O 3.196732 6.224755 22.575856 ( 0.0000, 0.0000, 0.0000) 39 O 1.226597 7.784963 21.394968 ( 0.0000, 0.0000, 0.0000) 40 O 5.166867 7.785629 21.393270 ( 0.0000, 0.0000, 0.0000) 41 O -0.001207 6.188768 25.743908 ( 0.0000, 0.0000, 0.0000) 42 O 4.408247 7.701369 24.663487 ( 0.0000, 0.0000, 0.0000) 43 O 1.982366 7.698740 24.663195 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001078 -0.014189 21.459998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196367 1.529343 21.455747 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194532 -0.083896 24.772479 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002983 1.568892 24.762327 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001474 3.114337 21.449146 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196186 4.650933 21.385336 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195369 3.107174 24.966254 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001326 6.237046 21.461370 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196095 6.172746 24.385743 ( 0.0000, 0.0000, 0.0000) 68 O 3.196041 3.101647 26.648218 ( 0.0000, 0.0000, 0.0000) 69 O 3.186462 0.110403 26.456698 ( 0.0000, 0.0000, 0.0000) 70 O 1.973244 1.593103 24.657164 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002348 7.713563 24.616934 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002049 4.674483 24.606520 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196791 7.815970 21.358576 ( 0.0000, 0.0000, 2.8000) 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 20:18:23 -3.64 +inf -518.639702 3 1 +2.0909 iter: 2 20:19:22 -2.60 -2.64 -527.644542 3 1 +1.6525 iter: 3 20:20:22 -2.64 -1.65 -518.572624 3 1 +1.8136 iter: 4 20:21:22 -3.27 -2.55 -518.534557 3 1 +1.9870 iter: 5 20:22:21 -3.64 -2.98 -518.569894 3 1 +2.0635 iter: 6 20:23:21 -3.92 -2.95 -518.579093 2 1 +2.1226 iter: 7 20:24:21 -3.94 -2.95 -518.567742 3 1 +2.1858 iter: 8 20:25:20 -4.37 -2.90 -518.558372 3 1 +2.1591 iter: 9 20:26:20 -4.78 -3.32 -518.557094 2 1 +2.1271 iter: 10 20:27:19 -5.22 -3.59 -518.556994 2 1 +2.1104 iter: 11 20:28:19 -5.38 -3.71 -518.556474 3 1 +2.0844 iter: 12 20:29:19 -5.22 -3.78 -518.562245 3 1 +2.0706 iter: 13 20:30:18 -4.94 -3.15 -518.557995 3 1 +2.0326 iter: 14 20:31:18 -5.54 -3.83 -518.556921 2 1 +2.0276 iter: 15 20:32:18 -5.87 -4.14 -518.557119 2 1 +2.0205 iter: 16 20:33:18 -6.01 -4.10 -518.557223 2 1 +2.0240 iter: 17 20:34:18 -6.53 -4.24 -518.557261 2 1 +2.0205 iter: 18 20:35:18 -6.66 -4.22 -518.557360 2 1 +2.0253 iter: 19 20:36:18 -6.95 -4.36 -518.557233 2 1 +2.0281 iter: 20 20:37:18 -7.02 -4.19 -518.557650 2 1 +2.0267 iter: 21 20:38:18 -7.05 -4.20 -518.557484 2 1 +2.0252 iter: 22 20:39:18 -7.08 -4.39 -518.557584 2 1 +2.0263 iter: 23 20:40:18 -6.69 -4.51 -518.557816 2 1 +2.0283 iter: 24 20:41:18 -6.74 -4.37 -518.558049 2 1 +2.0251 iter: 25 20:42:18 -7.00 -4.80 -518.558152 2 1 +2.0246 iter: 26 20:43:18 -7.32 -4.80 -518.558281 2 1 +2.0240 iter: 27 20:44:18 -7.68 -4.80 -518.558250 2 1 +2.0241 Converged after 27 iterations. Dipole moment: (-57.309600, -65.842757, -0.396690) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.021278) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000948) 1 O ( 0.000000, 0.000000, 0.020261) 2 O ( 0.000000, 0.000000, -0.006810) 3 O ( 0.000000, 0.000000, -0.006804) 4 O ( 0.000000, 0.000000, 0.019160) 5 O ( 0.000000, 0.000000, -0.006412) 6 O ( 0.000000, 0.000000, 0.000651) 7 O ( 0.000000, 0.000000, 0.000648) 8 O ( 0.000000, 0.000000, 0.019491) 9 O ( 0.000000, 0.000000, 0.014198) 10 O ( 0.000000, 0.000000, -0.003723) 11 O ( 0.000000, 0.000000, -0.003765) 12 O ( 0.000000, 0.000000, -0.183888) 13 O ( 0.000000, 0.000000, -0.015696) 14 O ( 0.000000, 0.000000, 0.004235) 15 O ( 0.000000, 0.000000, 0.023928) 16 O ( 0.000000, 0.000000, -0.005198) 17 O ( 0.000000, 0.000000, -0.005199) 18 O ( 0.000000, 0.000000, -0.000348) 19 O ( 0.000000, 0.000000, -0.008722) 20 O ( 0.000000, 0.000000, 0.001370) 21 O ( 0.000000, 0.000000, 0.001388) 22 O ( 0.000000, 0.000000, 0.024081) 23 O ( 0.000000, 0.000000, -0.010331) 24 O ( 0.000000, 0.000000, -0.002550) 25 O ( 0.000000, 0.000000, -0.002382) 26 O ( 0.000000, 0.000000, -0.190466) 27 O ( 0.000000, 0.000000, -0.010583) 28 O ( 0.000000, 0.000000, -0.010690) 29 O ( 0.000000, 0.000000, 0.002359) 30 O ( 0.000000, 0.000000, 0.022457) 31 O ( 0.000000, 0.000000, -0.006276) 32 O ( 0.000000, 0.000000, -0.006279) 33 O ( 0.000000, 0.000000, 0.031612) 34 O ( 0.000000, 0.000000, 0.004891) 35 O ( 0.000000, 0.000000, -0.000295) 36 O ( 0.000000, 0.000000, -0.000337) 37 O ( 0.000000, 0.000000, 0.038065) 38 O ( 0.000000, 0.000000, -0.000898) 39 O ( 0.000000, 0.000000, 0.010382) 40 O ( 0.000000, 0.000000, 0.010629) 41 O ( 0.000000, 0.000000, 0.201133) 42 O ( 0.000000, 0.000000, -0.001875) 43 O ( 0.000000, 0.000000, -0.001985) 44 O ( 0.000000, 0.000000, 0.138611) 45 O ( 0.000000, 0.000000, 0.124740) 46 O ( 0.000000, 0.000000, 0.138554) 47 Ru ( 0.000000, 0.000000, -0.126586) 48 Ru ( 0.000000, 0.000000, 0.497958) 49 Ru ( 0.000000, 0.000000, -0.108464) 50 Ru ( 0.000000, 0.000000, 0.001346) 51 Ru ( 0.000000, 0.000000, 0.060936) 52 Ru ( 0.000000, 0.000000, -0.161137) 53 Ru ( 0.000000, 0.000000, -0.025183) 54 Ru ( 0.000000, 0.000000, -0.979359) 55 Ru ( 0.000000, 0.000000, -0.073315) 56 Ru ( 0.000000, 0.000000, 0.503489) 57 Ru ( 0.000000, 0.000000, -0.029419) 58 Ru ( 0.000000, 0.000000, 0.026939) 59 Ru ( 0.000000, 0.000000, 0.066271) 60 Ru ( 0.000000, 0.000000, 0.052902) 61 Ru ( 0.000000, 0.000000, 0.018970) 62 Ru ( 0.000000, 0.000000, -0.072328) 63 Ru ( 0.000000, 0.000000, 0.617758) 64 Ru ( 0.000000, 0.000000, -0.145415) 65 Ru ( 0.000000, 0.000000, 0.024897) 66 Ru ( 0.000000, 0.000000, -0.162808) 67 Ru ( 0.000000, 0.000000, -0.362889) 68 O ( 0.000000, 0.000000, -0.004668) 69 O ( 0.000000, 0.000000, -0.024548) 70 O ( 0.000000, 0.000000, -0.016039) 71 Ni ( 0.000000, 0.000000, 0.603451) 72 Ni ( 0.000000, 0.000000, 0.522427) 73 Ni ( 0.000000, 0.000000, 0.893589) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +395.391482 Potential: -549.184099 External: +0.000000 XC: -388.428962 Entropy (-ST): -1.621762 Local: +24.474210 -------------------------- Free energy: -519.369131 Extrapolated: -518.558250 Dipole-layer corrected work functions: 5.655275, 6.858797 eV Spin contamination: 3.365455 electrons Fermi level: -6.25704 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.41273 0.27530 -6.28696 0.19142 0 341 -6.35963 0.24537 -6.23682 0.14988 0 342 -6.30001 0.20194 -6.21507 0.13220 0 343 -6.25535 0.16527 -6.18772 0.11111 1 340 -6.37933 0.25753 -6.26718 0.17511 1 341 -6.34230 0.23371 -6.24720 0.15847 1 342 -6.29048 0.19428 -6.21417 0.13148 1 343 -6.27492 0.18153 -6.14600 0.08260 No gap Forces in eV/Ang: 0 O -0.00012 0.01395 -0.36757 1 O 0.00039 0.07857 0.53970 2 O -0.46395 -0.00727 -0.66864 3 O 0.46401 -0.00730 -0.66843 4 O -0.00327 0.04690 -0.00673 5 O -0.00031 0.11741 0.38826 6 O 0.00714 0.05368 -0.14151 7 O -0.00782 0.05409 -0.14381 8 O -0.00658 -0.00045 0.09175 9 O 0.00157 -0.02560 -0.01137 10 O -0.00945 -0.00504 0.00828 11 O 0.00898 -0.00486 0.00680 12 O -0.00645 0.08048 0.07826 13 O 0.07342 0.03869 -0.01346 14 O -0.00012 -0.00860 -0.38072 15 O 0.00021 -0.01287 0.35807 16 O -0.46634 0.00828 -0.66997 17 O 0.46649 0.00824 -0.66989 18 O -0.00022 -0.01454 -0.02001 19 O -0.00249 -0.09547 0.47827 20 O -0.00240 -0.10065 -0.15139 21 O 0.00096 -0.10201 -0.15404 22 O -0.00215 0.03479 0.05728 23 O 0.00088 -0.00956 -0.02435 24 O 0.01117 -0.01450 -0.02586 25 O -0.01293 -0.01634 -0.02896 26 O 0.02073 -0.02012 0.06599 27 O 0.03215 -0.00429 0.03074 28 O -0.04113 -0.00384 0.02509 29 O -0.00009 0.00373 -0.34375 30 O 0.00074 -0.09662 0.45061 31 O -0.47738 -0.00060 -0.67381 32 O 0.47746 -0.00055 -0.67374 33 O -0.00192 0.01384 0.00453 34 O -0.00158 -0.01652 0.36649 35 O 0.06033 0.00650 -0.09110 36 O -0.06113 0.00682 -0.09373 37 O -0.02296 -0.00217 0.03045 38 O -0.00306 -0.04515 0.03253 39 O 0.05930 -0.01854 0.00036 40 O -0.06291 -0.01888 -0.00382 41 O -0.00063 -0.00667 0.00093 42 O 0.02894 0.02832 -0.00007 43 O -0.03376 0.02403 -0.00792 44 O 0.00004 0.00323 1.48534 45 O 0.00019 -0.00864 1.54071 46 O -0.00000 0.00941 1.48250 47 Ru -0.00007 -0.00218 1.65932 48 Ru -0.00036 0.00642 -2.44667 49 Ru -0.00155 -0.02306 0.59917 50 Ru 0.00128 -0.01942 -0.25744 51 Ru -0.00053 0.02808 -0.00135 52 Ru -0.00015 0.05855 -0.01175 53 Ru 0.00038 0.00293 -0.00136 54 Ru 0.00411 -0.00433 -0.01853 55 Ru -0.00007 0.00075 1.68367 56 Ru -0.00067 0.02521 -2.45580 57 Ru -0.00025 -0.02104 0.20446 58 Ru 0.00134 0.04844 -0.31051 59 Ru -0.00058 0.00519 -0.01252 60 Ru -0.00016 -0.05250 -0.00925 61 Ru 0.00066 -0.01837 0.01149 62 Ru -0.00004 0.00359 1.65716 63 Ru -0.00031 -0.02237 -2.54002 64 Ru -0.00222 0.07149 0.47566 65 Ru 0.00090 -0.03592 -0.22047 66 Ru -0.00019 -0.01723 -0.08518 67 Ru -0.00148 -0.00666 -0.01677 68 O 0.00522 -0.00467 0.03887 69 O -0.01950 -0.00000 0.02633 70 O -0.06985 0.04743 -0.03482 71 Ni 0.00036 -0.03242 0.00063 72 Ni -0.00007 0.03215 -0.01405 73 Ni -0.00066 -0.00646 -0.01049 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196447 0.055967 20.142459 ( 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 -0.001964 -0.006918 23.376165 ( 0.0000, 0.0000, 0.0000) 9 O 3.196785 0.099580 22.792949 ( 0.0000, 0.0000, 0.0000) 10 O 1.240815 1.542565 21.429504 ( 0.0000, 0.0000, 0.0000) 11 O 5.152205 1.542205 21.428308 ( 0.0000, 0.0000, 0.0000) 12 O -0.004087 0.111841 25.838437 ( 0.0000, 0.0000, 0.0000) 13 O 4.416877 1.593518 24.654038 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197033 3.083988 20.163854 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001495 3.105474 23.357790 ( 0.0000, 0.0000, 0.0000) 23 O 3.196254 3.120264 22.643911 ( 0.0000, 0.0000, 0.0000) 24 O 1.243696 4.667072 21.401590 ( 0.0000, 0.0000, 0.0000) 25 O 5.147961 4.667261 21.399415 ( 0.0000, 0.0000, 0.0000) 26 O -0.007455 3.034693 25.845141 ( 0.0000, 0.0000, 0.0000) 27 O 4.402346 4.659692 24.672648 ( 0.0000, 0.0000, 0.0000) 28 O 1.989001 4.659396 24.671994 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195865 6.158328 20.108189 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006862 6.194679 23.314034 ( 0.0000, 0.0000, 0.0000) 38 O 3.196566 6.218392 22.577746 ( 0.0000, 0.0000, 0.0000) 39 O 1.226944 7.784164 21.395710 ( 0.0000, 0.0000, 0.0000) 40 O 5.166340 7.784831 21.393768 ( 0.0000, 0.0000, 0.0000) 41 O -0.001301 6.188377 25.743666 ( 0.0000, 0.0000, 0.0000) 42 O 4.408240 7.702433 24.663177 ( 0.0000, 0.0000, 0.0000) 43 O 1.982187 7.699495 24.662248 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001088 -0.013808 21.460272 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196353 1.531096 21.455395 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194544 -0.083060 24.772700 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002773 1.569260 24.765019 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001481 3.114588 21.448730 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196168 4.648700 21.384420 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195390 3.107075 24.967856 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001340 6.236164 21.458823 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196076 6.172455 24.385513 ( 0.0000, 0.0000, 0.0000) 68 O 3.196589 3.101556 26.650688 ( 0.0000, 0.0000, 0.0000) 69 O 3.185241 0.110481 26.458297 ( 0.0000, 0.0000, 0.0000) 70 O 1.972134 1.594796 24.653779 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002291 7.712514 24.618995 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002056 4.675913 24.606209 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196772 7.816094 21.357653 ( 0.0000, 0.0000, 2.8000) 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 20:46:32 -3.17 +inf -518.627334 3 1 +2.0110 iter: 2 20:47:32 -2.68 -2.69 -525.250476 3 1 +1.8689 iter: 3 20:48:32 -2.62 -1.72 -518.443085 3 1 +2.0472 iter: 4 20:49:32 -3.39 -3.05 -518.570646 3 1 +2.0181 iter: 5 20:50:32 -3.76 -2.86 -518.569434 3 1 +2.0755 iter: 6 20:51:31 -4.08 -3.02 -518.573750 2 1 +2.1152 iter: 7 20:52:31 -4.14 -3.06 -518.560213 3 1 +2.1071 iter: 8 20:53:30 -4.47 -3.13 -518.561589 3 1 +2.0673 iter: 9 20:54:30 -4.76 -3.61 -518.562441 2 1 +2.0345 iter: 10 20:55:29 -4.95 -3.57 -518.562666 2 1 +2.0141 iter: 11 20:56:29 -5.22 -3.67 -518.562375 3 1 +2.0146 iter: 12 20:57:28 -5.54 -3.79 -518.563017 2 1 +2.0066 iter: 13 20:58:27 -5.66 -3.68 -518.562809 2 1 +2.0169 iter: 14 20:59:27 -5.66 -3.40 -518.562332 2 1 +2.0110 iter: 15 21:00:26 -5.65 -3.95 -518.562067 2 1 +2.0232 iter: 16 21:01:25 -5.91 -4.03 -518.562333 2 1 +2.0255 iter: 17 21:02:25 -5.99 -3.87 -518.562126 2 1 +2.0250 iter: 18 21:03:24 -6.18 -3.89 -518.561631 2 1 +2.0231 iter: 19 21:04:24 -6.72 -4.14 -518.562054 2 1 +2.0209 iter: 20 21:05:23 -6.80 -4.00 -518.561607 2 1 +2.0263 iter: 21 21:06:23 -6.95 -4.08 -518.561822 2 1 +2.0213 iter: 22 21:07:22 -6.78 -4.23 -518.561780 2 1 +2.0239 iter: 23 21:08:22 -6.42 -4.19 -518.562094 2 1 +2.0235 iter: 24 21:09:22 -6.65 -4.49 -518.561946 2 1 +2.0227 iter: 25 21:10:22 -6.77 -4.27 -518.562139 2 1 +2.0183 iter: 26 21:11:21 -7.39 -4.56 -518.562136 2 1 +2.0160 iter: 27 21:12:21 -7.35 -4.50 -518.562218 2 1 +2.0131 iter: 28 21:13:21 -7.57 -4.58 -518.562221 2 1 +2.0112 Converged after 28 iterations. Dipole moment: (-57.298228, -66.114011, -0.396677) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.012764) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000658) 1 O ( 0.000000, 0.000000, 0.020288) 2 O ( 0.000000, 0.000000, -0.007736) 3 O ( 0.000000, 0.000000, -0.007730) 4 O ( 0.000000, 0.000000, 0.019324) 5 O ( 0.000000, 0.000000, -0.006226) 6 O ( 0.000000, 0.000000, 0.000624) 7 O ( 0.000000, 0.000000, 0.000621) 8 O ( 0.000000, 0.000000, 0.019989) 9 O ( 0.000000, 0.000000, 0.013968) 10 O ( 0.000000, 0.000000, -0.003880) 11 O ( 0.000000, 0.000000, -0.003907) 12 O ( 0.000000, 0.000000, -0.184874) 13 O ( 0.000000, 0.000000, -0.015684) 14 O ( 0.000000, 0.000000, 0.003974) 15 O ( 0.000000, 0.000000, 0.024040) 16 O ( 0.000000, 0.000000, -0.006335) 17 O ( 0.000000, 0.000000, -0.006338) 18 O ( 0.000000, 0.000000, -0.000360) 19 O ( 0.000000, 0.000000, -0.008638) 20 O ( 0.000000, 0.000000, 0.001277) 21 O ( 0.000000, 0.000000, 0.001296) 22 O ( 0.000000, 0.000000, 0.024574) 23 O ( 0.000000, 0.000000, -0.010513) 24 O ( 0.000000, 0.000000, -0.002578) 25 O ( 0.000000, 0.000000, -0.002371) 26 O ( 0.000000, 0.000000, -0.192352) 27 O ( 0.000000, 0.000000, -0.010305) 28 O ( 0.000000, 0.000000, -0.010391) 29 O ( 0.000000, 0.000000, 0.001978) 30 O ( 0.000000, 0.000000, 0.022613) 31 O ( 0.000000, 0.000000, -0.007329) 32 O ( 0.000000, 0.000000, -0.007334) 33 O ( 0.000000, 0.000000, 0.031425) 34 O ( 0.000000, 0.000000, 0.005157) 35 O ( 0.000000, 0.000000, -0.000329) 36 O ( 0.000000, 0.000000, -0.000381) 37 O ( 0.000000, 0.000000, 0.038962) 38 O ( 0.000000, 0.000000, -0.001149) 39 O ( 0.000000, 0.000000, 0.010618) 40 O ( 0.000000, 0.000000, 0.010909) 41 O ( 0.000000, 0.000000, 0.205722) 42 O ( 0.000000, 0.000000, -0.001705) 43 O ( 0.000000, 0.000000, -0.001841) 44 O ( 0.000000, 0.000000, 0.139786) 45 O ( 0.000000, 0.000000, 0.126875) 46 O ( 0.000000, 0.000000, 0.140582) 47 Ru ( 0.000000, 0.000000, -0.138063) 48 Ru ( 0.000000, 0.000000, 0.504572) 49 Ru ( 0.000000, 0.000000, -0.110652) 50 Ru ( 0.000000, 0.000000, 0.004260) 51 Ru ( 0.000000, 0.000000, 0.061487) 52 Ru ( 0.000000, 0.000000, -0.165825) 53 Ru ( 0.000000, 0.000000, -0.025514) 54 Ru ( 0.000000, 0.000000, -0.987131) 55 Ru ( 0.000000, 0.000000, -0.088134) 56 Ru ( 0.000000, 0.000000, 0.520259) 57 Ru ( 0.000000, 0.000000, -0.034113) 58 Ru ( 0.000000, 0.000000, 0.030515) 59 Ru ( 0.000000, 0.000000, 0.062345) 60 Ru ( 0.000000, 0.000000, 0.056629) 61 Ru ( 0.000000, 0.000000, 0.017442) 62 Ru ( 0.000000, 0.000000, -0.091439) 63 Ru ( 0.000000, 0.000000, 0.623272) 64 Ru ( 0.000000, 0.000000, -0.149468) 65 Ru ( 0.000000, 0.000000, 0.027566) 66 Ru ( 0.000000, 0.000000, -0.167185) 67 Ru ( 0.000000, 0.000000, -0.364627) 68 O ( 0.000000, 0.000000, -0.005632) 69 O ( 0.000000, 0.000000, -0.024699) 70 O ( 0.000000, 0.000000, -0.015965) 71 Ni ( 0.000000, 0.000000, 0.618104) 72 Ni ( 0.000000, 0.000000, 0.534592) 73 Ni ( 0.000000, 0.000000, 0.902761) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +395.447170 Potential: -549.248413 External: +0.000000 XC: -388.430983 Entropy (-ST): -1.620171 Local: +24.480090 -------------------------- Free energy: -519.372306 Extrapolated: -518.562221 Dipole-layer corrected work functions: 5.655550, 6.859035 eV Spin contamination: 3.456110 electrons Fermi level: -6.25729 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.41235 0.27500 -6.28860 0.19254 0 341 -6.35832 0.24436 -6.23679 0.14964 0 342 -6.30499 0.20568 -6.21718 0.13368 0 343 -6.25634 0.16588 -6.18779 0.11098 1 340 -6.37974 0.25762 -6.26869 0.17616 1 341 -6.34185 0.23321 -6.24778 0.15874 1 342 -6.28642 0.19077 -6.21544 0.13229 1 343 -6.27626 0.18242 -6.14650 0.08276 No gap Forces in eV/Ang: 0 O -0.00012 0.01413 -0.36799 1 O 0.00049 0.07754 0.53643 2 O -0.46456 -0.00723 -0.66894 3 O 0.46459 -0.00727 -0.66869 4 O -0.00271 0.02699 0.00731 5 O -0.00017 0.11602 0.39252 6 O 0.01063 0.05694 -0.14828 7 O -0.01142 0.05767 -0.15090 8 O -0.00116 0.01974 0.08151 9 O 0.00139 -0.02427 -0.01180 10 O -0.01136 0.00343 0.01523 11 O 0.00934 0.00358 0.01296 12 O -0.00179 0.07512 0.06212 13 O 0.04062 0.03140 -0.00016 14 O -0.00009 -0.00902 -0.38118 15 O 0.00020 -0.01296 0.35853 16 O -0.46862 0.00841 -0.67021 17 O 0.46877 0.00837 -0.67015 18 O -0.00041 -0.01459 -0.02902 19 O -0.00224 -0.09951 0.47536 20 O -0.00359 -0.09953 -0.15062 21 O 0.00203 -0.10100 -0.15335 22 O -0.00393 0.00403 0.03928 23 O 0.00215 -0.00445 -0.02052 24 O 0.00722 -0.01568 -0.03748 25 O -0.01026 -0.02008 -0.04242 26 O 0.01647 -0.00226 0.03123 27 O 0.02246 0.00102 0.03236 28 O -0.02455 0.00109 0.02484 29 O -0.00006 0.00393 -0.34318 30 O 0.00082 -0.09504 0.45119 31 O -0.47780 -0.00090 -0.67424 32 O 0.47786 -0.00084 -0.67417 33 O -0.00228 0.00633 0.01045 34 O -0.00151 -0.01706 0.35617 35 O 0.05972 0.00702 -0.09013 36 O -0.06063 0.00722 -0.09296 37 O -0.02304 -0.00685 0.03723 38 O -0.00315 -0.01115 -0.00622 39 O 0.05409 -0.00502 -0.00837 40 O -0.05519 -0.00452 -0.01297 41 O 0.00022 -0.00173 0.00066 42 O 0.01705 0.01673 0.00275 43 O -0.02199 0.01565 -0.00350 44 O 0.00004 0.00364 1.48053 45 O 0.00021 -0.00732 1.53441 46 O -0.00001 0.00684 1.47542 47 Ru -0.00006 -0.00214 1.66027 48 Ru -0.00035 0.00660 -2.44784 49 Ru -0.00195 -0.01264 0.59179 50 Ru 0.00123 -0.02049 -0.25877 51 Ru -0.00194 -0.01647 0.02309 52 Ru -0.00062 0.00166 -0.00404 53 Ru -0.00061 0.00934 0.01937 54 Ru 0.00222 0.02303 -0.02656 55 Ru -0.00006 0.00070 1.68520 56 Ru -0.00071 0.02483 -2.46020 57 Ru -0.00023 -0.02331 0.19271 58 Ru 0.00118 0.04538 -0.31833 59 Ru -0.00118 0.00220 0.01455 60 Ru -0.00025 0.00266 0.00215 61 Ru -0.00030 -0.00282 0.04017 62 Ru -0.00004 0.00380 1.65783 63 Ru -0.00031 -0.02269 -2.54086 64 Ru -0.00241 0.06961 0.47638 65 Ru 0.00078 -0.03149 -0.22589 66 Ru -0.00080 0.00093 -0.04248 67 Ru -0.00423 -0.00076 0.02888 68 O 0.00046 -0.01279 -0.01289 69 O -0.02338 0.00134 -0.02386 70 O -0.03671 0.03555 -0.01912 71 Ni -0.00086 -0.01137 -0.02359 72 Ni -0.00136 0.00471 -0.01127 73 Ni -0.00127 -0.01346 -0.00088 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196169 0.061511 20.140508 ( 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 -0.002309 -0.009851 23.379360 ( 0.0000, 0.0000, 0.0000) 9 O 3.196926 0.099482 22.792120 ( 0.0000, 0.0000, 0.0000) 10 O 1.240161 1.542552 21.430042 ( 0.0000, 0.0000, 0.0000) 11 O 5.152837 1.542227 21.428651 ( 0.0000, 0.0000, 0.0000) 12 O -0.004020 0.119112 25.845824 ( 0.0000, 0.0000, 0.0000) 13 O 4.418714 1.595064 24.651903 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197017 3.083097 20.162681 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001704 3.110279 23.359198 ( 0.0000, 0.0000, 0.0000) 23 O 3.196254 3.119469 22.642610 ( 0.0000, 0.0000, 0.0000) 24 O 1.244235 4.665810 21.399597 ( 0.0000, 0.0000, 0.0000) 25 O 5.147260 4.665855 21.397120 ( 0.0000, 0.0000, 0.0000) 26 O -0.005709 3.033130 25.850759 ( 0.0000, 0.0000, 0.0000) 27 O 4.402361 4.659463 24.674877 ( 0.0000, 0.0000, 0.0000) 28 O 1.988532 4.659110 24.673576 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195673 6.159119 20.108258 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008534 6.194074 23.311245 ( 0.0000, 0.0000, 0.0000) 38 O 3.196331 6.211423 22.579428 ( 0.0000, 0.0000, 0.0000) 39 O 1.228122 7.783331 21.396308 ( 0.0000, 0.0000, 0.0000) 40 O 5.164969 7.784018 21.394016 ( 0.0000, 0.0000, 0.0000) 41 O -0.001394 6.187972 25.743402 ( 0.0000, 0.0000, 0.0000) 42 O 4.408369 7.703776 24.662928 ( 0.0000, 0.0000, 0.0000) 43 O 1.981768 7.700509 24.661203 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001143 -0.014120 21.461218 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196322 1.532517 21.455020 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194540 -0.081949 24.773251 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002523 1.570276 24.767480 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001514 3.114889 21.448778 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196143 4.646799 21.383581 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195398 3.107081 24.970312 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001374 6.235403 21.455783 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195961 6.172171 24.386082 ( 0.0000, 0.0000, 0.0000) 68 O 3.197160 3.101164 26.652926 ( 0.0000, 0.0000, 0.0000) 69 O 3.183475 0.110615 26.459371 ( 0.0000, 0.0000, 0.0000) 70 O 1.970673 1.597129 24.649862 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002255 7.711417 24.620590 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002098 4.677262 24.605649 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196723 7.815948 21.356714 ( 0.0000, 0.0000, 2.8000) 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 21:15:36 -3.06 +inf -518.638420 2 1 +2.0348 iter: 2 21:16:36 -2.70 -2.73 -524.794931 3 1 +2.0740 iter: 3 21:17:35 -2.66 -1.67 -518.652625 3 1 +1.8516 iter: 4 21:18:35 -3.45 -2.55 -518.559000 3 1 +1.9230 iter: 5 21:19:34 -3.94 -3.26 -518.568298 3 1 +1.9139 iter: 6 21:20:34 -4.28 -3.29 -518.567254 3 1 +1.9701 iter: 7 21:21:33 -4.68 -3.51 -518.566910 3 1 +1.9928 iter: 8 21:22:33 -4.89 -3.59 -518.566256 3 1 +2.0081 iter: 9 21:23:32 -5.13 -3.32 -518.566743 2 1 +1.9972 iter: 10 21:24:32 -5.47 -3.56 -518.564836 3 1 +1.9983 iter: 11 21:25:32 -5.95 -3.49 -518.565104 3 1 +2.0014 iter: 12 21:26:32 -6.02 -3.52 -518.564768 2 1 +1.9980 iter: 13 21:27:32 -6.07 -3.61 -518.564401 2 1 +2.0077 iter: 14 21:28:32 -6.10 -3.77 -518.564770 2 1 +2.0045 iter: 15 21:29:32 -6.16 -3.90 -518.564198 2 1 +2.0075 iter: 16 21:30:31 -6.37 -3.94 -518.564573 2 1 +2.0068 iter: 17 21:31:31 -6.32 -3.91 -518.564225 3 1 +1.9993 iter: 18 21:32:31 -6.34 -3.96 -518.564216 2 1 +2.0014 iter: 19 21:33:30 -5.95 -4.03 -518.564107 2 1 +2.0060 iter: 20 21:34:30 -6.38 -4.20 -518.564176 2 1 +2.0040 iter: 21 21:35:30 -6.07 -4.14 -518.564390 2 1 +2.0099 iter: 22 21:36:30 -5.87 -3.53 -518.564502 2 1 +1.9997 iter: 23 21:37:30 -6.62 -4.29 -518.564274 2 1 +1.9991 iter: 24 21:38:30 -6.99 -4.37 -518.564175 2 1 +2.0006 iter: 25 21:39:29 -7.31 -4.57 -518.564172 2 1 +2.0032 iter: 26 21:40:29 -7.52 -4.61 -518.564164 2 1 +2.0032 Converged after 26 iterations. Dipole moment: (-57.272743, -66.422804, -0.396818) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.001032) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000474) 1 O ( 0.000000, 0.000000, 0.020235) 2 O ( 0.000000, 0.000000, -0.008337) 3 O ( 0.000000, 0.000000, -0.008332) 4 O ( 0.000000, 0.000000, 0.019562) 5 O ( 0.000000, 0.000000, -0.006092) 6 O ( 0.000000, 0.000000, 0.000639) 7 O ( 0.000000, 0.000000, 0.000636) 8 O ( 0.000000, 0.000000, 0.020725) 9 O ( 0.000000, 0.000000, 0.014056) 10 O ( 0.000000, 0.000000, -0.004030) 11 O ( 0.000000, 0.000000, -0.004033) 12 O ( 0.000000, 0.000000, -0.186499) 13 O ( 0.000000, 0.000000, -0.015577) 14 O ( 0.000000, 0.000000, 0.003765) 15 O ( 0.000000, 0.000000, 0.024041) 16 O ( 0.000000, 0.000000, -0.007124) 17 O ( 0.000000, 0.000000, -0.007128) 18 O ( 0.000000, 0.000000, -0.000399) 19 O ( 0.000000, 0.000000, -0.008604) 20 O ( 0.000000, 0.000000, 0.001221) 21 O ( 0.000000, 0.000000, 0.001241) 22 O ( 0.000000, 0.000000, 0.025193) 23 O ( 0.000000, 0.000000, -0.010638) 24 O ( 0.000000, 0.000000, -0.002619) 25 O ( 0.000000, 0.000000, -0.002358) 26 O ( 0.000000, 0.000000, -0.194124) 27 O ( 0.000000, 0.000000, -0.010031) 28 O ( 0.000000, 0.000000, -0.010102) 29 O ( 0.000000, 0.000000, 0.001731) 30 O ( 0.000000, 0.000000, 0.022620) 31 O ( 0.000000, 0.000000, -0.008033) 32 O ( 0.000000, 0.000000, -0.008040) 33 O ( 0.000000, 0.000000, 0.031268) 34 O ( 0.000000, 0.000000, 0.005288) 35 O ( 0.000000, 0.000000, -0.000323) 36 O ( 0.000000, 0.000000, -0.000387) 37 O ( 0.000000, 0.000000, 0.039608) 38 O ( 0.000000, 0.000000, -0.001129) 39 O ( 0.000000, 0.000000, 0.010875) 40 O ( 0.000000, 0.000000, 0.011226) 41 O ( 0.000000, 0.000000, 0.203346) 42 O ( 0.000000, 0.000000, -0.001497) 43 O ( 0.000000, 0.000000, -0.001681) 44 O ( 0.000000, 0.000000, 0.140115) 45 O ( 0.000000, 0.000000, 0.127644) 46 O ( 0.000000, 0.000000, 0.141407) 47 Ru ( 0.000000, 0.000000, -0.145033) 48 Ru ( 0.000000, 0.000000, 0.507604) 49 Ru ( 0.000000, 0.000000, -0.111767) 50 Ru ( 0.000000, 0.000000, 0.006445) 51 Ru ( 0.000000, 0.000000, 0.062779) 52 Ru ( 0.000000, 0.000000, -0.169072) 53 Ru ( 0.000000, 0.000000, -0.026472) 54 Ru ( 0.000000, 0.000000, -0.992103) 55 Ru ( 0.000000, 0.000000, -0.098578) 56 Ru ( 0.000000, 0.000000, 0.529175) 57 Ru ( 0.000000, 0.000000, -0.036949) 58 Ru ( 0.000000, 0.000000, 0.033425) 59 Ru ( 0.000000, 0.000000, 0.058418) 60 Ru ( 0.000000, 0.000000, 0.058616) 61 Ru ( 0.000000, 0.000000, 0.014852) 62 Ru ( 0.000000, 0.000000, -0.104831) 63 Ru ( 0.000000, 0.000000, 0.626427) 64 Ru ( 0.000000, 0.000000, -0.151542) 65 Ru ( 0.000000, 0.000000, 0.029274) 66 Ru ( 0.000000, 0.000000, -0.170508) 67 Ru ( 0.000000, 0.000000, -0.362337) 68 O ( 0.000000, 0.000000, -0.006840) 69 O ( 0.000000, 0.000000, -0.025088) 70 O ( 0.000000, 0.000000, -0.015778) 71 Ni ( 0.000000, 0.000000, 0.626921) 72 Ni ( 0.000000, 0.000000, 0.539194) 73 Ni ( 0.000000, 0.000000, 0.910647) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +395.417948 Potential: -549.252309 External: +0.000000 XC: -388.404927 Entropy (-ST): -1.619657 Local: +24.484951 -------------------------- Free energy: -519.373993 Extrapolated: -518.564164 Dipole-layer corrected work functions: 5.654528, 6.858439 eV Spin contamination: 3.511909 electrons Fermi level: -6.25648 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.41147 0.27497 -6.28997 0.19432 0 341 -6.35584 0.24326 -6.23348 0.14758 0 342 -6.30838 0.20897 -6.21818 0.13513 0 343 -6.25641 0.16661 -6.18686 0.11088 1 340 -6.37908 0.25770 -6.26875 0.17687 1 341 -6.34016 0.23260 -6.24667 0.15849 1 342 -6.28350 0.18905 -6.21584 0.13325 1 343 -6.27506 0.18211 -6.14619 0.08306 No gap Forces in eV/Ang: 0 O -0.00011 0.01444 -0.36686 1 O 0.00063 0.07653 0.53361 2 O -0.46518 -0.00723 -0.66791 3 O 0.46518 -0.00728 -0.66760 4 O -0.00099 -0.03057 0.02483 5 O -0.00013 0.11191 0.40196 6 O 0.01564 0.06022 -0.15670 7 O -0.01658 0.06138 -0.15979 8 O 0.00473 0.03798 0.05083 9 O 0.00124 -0.01955 -0.00836 10 O -0.01620 0.00574 0.02768 11 O 0.01216 0.00580 0.02418 12 O 0.00336 0.06299 0.03800 13 O -0.00675 0.01957 0.01246 14 O -0.00005 -0.00972 -0.37955 15 O 0.00019 -0.01330 0.35718 16 O -0.47016 0.00854 -0.66923 17 O 0.47032 0.00848 -0.66918 18 O -0.00101 -0.01045 -0.02513 19 O -0.00185 -0.10522 0.47294 20 O -0.00486 -0.09790 -0.14924 21 O 0.00313 -0.09952 -0.15208 22 O -0.00632 -0.03596 0.01715 23 O 0.00296 0.00321 -0.01790 24 O -0.00062 -0.01264 -0.04320 25 O -0.00372 -0.02084 -0.05221 26 O 0.01094 0.01843 -0.00138 27 O 0.01405 0.00592 0.03369 28 O -0.01024 0.00518 0.02433 29 O -0.00003 0.00382 -0.34081 30 O 0.00094 -0.09361 0.45108 31 O -0.47821 -0.00116 -0.67336 32 O 0.47824 -0.00106 -0.67329 33 O -0.00263 -0.00008 0.01265 34 O -0.00151 -0.01580 0.34615 35 O 0.05917 0.00781 -0.08707 36 O -0.06022 0.00783 -0.09023 37 O -0.02058 -0.01243 0.04007 38 O 0.00001 0.03821 -0.03491 39 O 0.03513 0.00526 -0.01417 40 O -0.03342 0.00821 -0.02009 41 O 0.00138 0.00505 0.00361 42 O 0.00932 0.00304 0.00635 43 O -0.01429 0.00606 0.00125 44 O 0.00005 0.00345 1.48454 45 O 0.00024 -0.00722 1.53787 46 O -0.00001 0.00587 1.47812 47 Ru -0.00004 -0.00192 1.66149 48 Ru -0.00035 0.00698 -2.44485 49 Ru -0.00245 -0.00121 0.58521 50 Ru 0.00123 -0.02115 -0.25550 51 Ru -0.00251 -0.03608 0.04204 52 Ru -0.00149 -0.04113 0.00316 53 Ru -0.00114 0.00800 0.00498 54 Ru 0.00058 0.03905 -0.01783 55 Ru -0.00005 0.00044 1.68643 56 Ru -0.00077 0.02429 -2.45861 57 Ru -0.00021 -0.02581 0.17959 58 Ru 0.00097 0.04008 -0.32349 59 Ru -0.00171 -0.00375 0.02769 60 Ru -0.00063 0.03384 0.00321 61 Ru -0.00041 0.01509 0.02416 62 Ru -0.00004 0.00401 1.65838 63 Ru -0.00033 -0.02278 -2.53835 64 Ru -0.00268 0.06819 0.47937 65 Ru 0.00063 -0.02452 -0.22810 66 Ru -0.00116 0.00883 0.00633 67 Ru -0.00510 0.00937 0.05288 68 O -0.00347 -0.02351 -0.02468 69 O -0.02192 0.00662 -0.04117 70 O 0.00944 0.02163 -0.00030 71 Ni -0.00217 -0.00965 -0.02241 72 Ni -0.00242 0.00075 0.01234 73 Ni -0.00163 -0.01462 0.00970 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196077 0.062333 20.140518 ( 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 -0.002335 -0.009760 23.381358 ( 0.0000, 0.0000, 0.0000) 9 O 3.196983 0.099010 22.791769 ( 0.0000, 0.0000, 0.0000) 10 O 1.239720 1.542612 21.430661 ( 0.0000, 0.0000, 0.0000) 11 O 5.153204 1.542295 21.429165 ( 0.0000, 0.0000, 0.0000) 12 O -0.003984 0.122056 25.848313 ( 0.0000, 0.0000, 0.0000) 13 O 4.419390 1.595920 24.651645 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196996 3.082663 20.161945 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001863 3.110801 23.360095 ( 0.0000, 0.0000, 0.0000) 23 O 3.196308 3.119316 22.641914 ( 0.0000, 0.0000, 0.0000) 24 O 1.244394 4.665267 21.398349 ( 0.0000, 0.0000, 0.0000) 25 O 5.146987 4.665135 21.395641 ( 0.0000, 0.0000, 0.0000) 26 O -0.005072 3.033015 25.852204 ( 0.0000, 0.0000, 0.0000) 27 O 4.402761 4.659475 24.676058 ( 0.0000, 0.0000, 0.0000) 28 O 1.988046 4.659101 24.674444 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195581 6.159354 20.108523 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.009341 6.193704 23.311518 ( 0.0000, 0.0000, 0.0000) 38 O 3.196272 6.210411 22.579456 ( 0.0000, 0.0000, 0.0000) 39 O 1.229257 7.783147 21.396188 ( 0.0000, 0.0000, 0.0000) 40 O 5.163800 7.783890 21.393704 ( 0.0000, 0.0000, 0.0000) 41 O -0.001392 6.187950 25.743429 ( 0.0000, 0.0000, 0.0000) 42 O 4.408710 7.704261 24.663017 ( 0.0000, 0.0000, 0.0000) 43 O 1.981259 7.700954 24.661007 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001197 -0.014640 21.462100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196288 1.532468 21.454887 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194526 -0.081633 24.773198 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002440 1.571039 24.767497 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001552 3.114942 21.449161 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196125 4.646678 21.383415 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195396 3.107239 24.970991 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001400 6.235332 21.454850 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195847 6.172215 24.386830 ( 0.0000, 0.0000, 0.0000) 68 O 3.197243 3.100663 26.653376 ( 0.0000, 0.0000, 0.0000) 69 O 3.182665 0.110765 26.459236 ( 0.0000, 0.0000, 0.0000) 70 O 1.970128 1.598229 24.648927 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002283 7.710881 24.620451 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002145 4.677705 24.605615 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196682 7.815641 21.356640 ( 0.0000, 0.0000, 2.8000) 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 21:42:44 -3.95 +inf -518.600279 3 1 +2.0361 iter: 2 21:43:43 -2.96 -2.81 -522.488404 3 1 +1.9767 iter: 3 21:44:43 -2.80 -1.83 -518.472760 3 1 +2.0633 iter: 4 21:45:43 -3.58 -2.99 -518.566521 3 1 +2.1136 iter: 5 21:46:42 -3.89 -2.97 -518.575715 2 1 +2.1437 iter: 6 21:47:42 -4.23 -3.01 -518.575945 2 1 +2.1600 iter: 7 21:48:42 -3.90 -3.06 -518.685853 3 1 +2.1129 iter: 8 21:49:41 -3.84 -2.58 -518.548444 2 1 +2.0587 iter: 9 21:50:41 -4.09 -3.30 -518.564717 3 1 +2.0023 iter: 10 21:51:40 -4.17 -3.57 -518.578282 3 1 +1.9955 iter: 11 21:52:40 -4.22 -3.02 -518.569384 3 1 +1.9305 iter: 12 21:53:39 -4.67 -3.51 -518.574612 3 1 +1.9272 iter: 13 21:54:39 -4.77 -3.32 -518.568877 3 1 +1.9360 iter: 14 21:55:39 -5.03 -3.42 -518.567437 3 1 +1.9215 iter: 15 21:56:39 -5.03 -3.48 -518.566183 3 1 +1.9379 iter: 16 21:57:39 -5.31 -3.50 -518.564030 2 1 +1.9583 iter: 17 21:58:39 -5.53 -3.79 -518.563980 2 1 +1.9649 iter: 18 21:59:39 -5.88 -3.90 -518.563896 2 1 +1.9731 iter: 19 22:00:39 -5.96 -3.94 -518.563322 2 1 +1.9770 iter: 20 22:01:39 -6.47 -3.97 -518.563569 2 1 +1.9742 iter: 21 22:02:39 -6.80 -4.17 -518.563533 2 1 +1.9756 iter: 22 22:03:39 -6.93 -4.04 -518.563598 2 1 +1.9725 iter: 23 22:04:38 -6.33 -3.89 -518.563596 2 1 +1.9786 iter: 24 22:05:38 -6.27 -4.32 -518.563712 2 1 +1.9848 iter: 25 22:06:38 -6.27 -4.36 -518.563874 2 1 +1.9865 iter: 26 22:07:38 -6.37 -4.15 -518.564467 2 1 +1.9858 iter: 27 22:08:38 -6.45 -3.79 -518.564328 2 1 +1.9978 iter: 28 22:09:38 -6.39 -3.80 -518.564546 2 1 +2.0048 iter: 29 22:10:38 -6.29 -3.73 -518.563361 2 1 +2.0108 iter: 30 22:11:38 -6.54 -4.10 -518.563455 2 1 +2.0131 iter: 31 22:12:38 -6.72 -4.06 -518.563498 2 1 +2.0154 iter: 32 22:13:37 -7.02 -3.94 -518.563582 2 1 +2.0156 iter: 33 22:14:37 -5.54 -3.95 -518.563833 2 1 +1.9918 iter: 34 22:15:37 -5.46 -3.87 -518.563855 2 1 +1.9921 iter: 35 22:16:37 -6.02 -4.12 -518.563424 3 1 +1.9906 iter: 36 22:17:36 -6.31 -4.23 -518.563664 3 1 +1.9975 iter: 37 22:18:36 -6.73 -3.95 -518.563852 2 1 +1.9932 iter: 38 22:19:35 -6.75 -4.43 -518.564031 2 1 +1.9895 iter: 39 22:20:35 -7.03 -4.53 -518.564000 2 1 +1.9868 iter: 40 22:21:34 -7.16 -4.74 -518.564055 2 1 +1.9843 iter: 41 22:22:34 -7.31 -4.67 -518.564107 2 1 +1.9819 iter: 42 22:23:33 -7.22 -4.54 -518.564167 2 1 +1.9799 iter: 43 22:24:33 -7.15 -4.39 -518.564262 2 1 +1.9772 iter: 44 22:25:32 -7.36 -4.55 -518.564256 2 1 +1.9759 iter: 45 22:26:31 -7.44 -4.48 -518.564220 2 1 +1.9739 Converged after 45 iterations. Dipole moment: (-57.249476, -66.522698, -0.396134) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.976961) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000394) 1 O ( 0.000000, 0.000000, 0.019912) 2 O ( 0.000000, 0.000000, -0.008336) 3 O ( 0.000000, 0.000000, -0.008331) 4 O ( 0.000000, 0.000000, 0.019567) 5 O ( 0.000000, 0.000000, -0.005919) 6 O ( 0.000000, 0.000000, 0.000663) 7 O ( 0.000000, 0.000000, 0.000658) 8 O ( 0.000000, 0.000000, 0.020841) 9 O ( 0.000000, 0.000000, 0.014119) 10 O ( 0.000000, 0.000000, -0.004140) 11 O ( 0.000000, 0.000000, -0.004128) 12 O ( 0.000000, 0.000000, -0.183688) 13 O ( 0.000000, 0.000000, -0.015139) 14 O ( 0.000000, 0.000000, 0.003652) 15 O ( 0.000000, 0.000000, 0.023777) 16 O ( 0.000000, 0.000000, -0.007287) 17 O ( 0.000000, 0.000000, -0.007294) 18 O ( 0.000000, 0.000000, -0.000556) 19 O ( 0.000000, 0.000000, -0.008424) 20 O ( 0.000000, 0.000000, 0.001205) 21 O ( 0.000000, 0.000000, 0.001227) 22 O ( 0.000000, 0.000000, 0.025010) 23 O ( 0.000000, 0.000000, -0.010721) 24 O ( 0.000000, 0.000000, -0.002683) 25 O ( 0.000000, 0.000000, -0.002385) 26 O ( 0.000000, 0.000000, -0.192380) 27 O ( 0.000000, 0.000000, -0.009774) 28 O ( 0.000000, 0.000000, -0.009847) 29 O ( 0.000000, 0.000000, 0.001538) 30 O ( 0.000000, 0.000000, 0.022255) 31 O ( 0.000000, 0.000000, -0.008065) 32 O ( 0.000000, 0.000000, -0.008074) 33 O ( 0.000000, 0.000000, 0.031334) 34 O ( 0.000000, 0.000000, 0.005420) 35 O ( 0.000000, 0.000000, -0.000306) 36 O ( 0.000000, 0.000000, -0.000377) 37 O ( 0.000000, 0.000000, 0.039440) 38 O ( 0.000000, 0.000000, -0.000844) 39 O ( 0.000000, 0.000000, 0.010987) 40 O ( 0.000000, 0.000000, 0.011373) 41 O ( 0.000000, 0.000000, 0.203914) 42 O ( 0.000000, 0.000000, -0.001300) 43 O ( 0.000000, 0.000000, -0.001519) 44 O ( 0.000000, 0.000000, 0.137637) 45 O ( 0.000000, 0.000000, 0.125529) 46 O ( 0.000000, 0.000000, 0.139272) 47 Ru ( 0.000000, 0.000000, -0.144493) 48 Ru ( 0.000000, 0.000000, 0.497660) 49 Ru ( 0.000000, 0.000000, -0.110149) 50 Ru ( 0.000000, 0.000000, 0.007672) 51 Ru ( 0.000000, 0.000000, 0.062133) 52 Ru ( 0.000000, 0.000000, -0.172754) 53 Ru ( 0.000000, 0.000000, -0.026435) 54 Ru ( 0.000000, 0.000000, -0.982864) 55 Ru ( 0.000000, 0.000000, -0.102234) 56 Ru ( 0.000000, 0.000000, 0.523100) 57 Ru ( 0.000000, 0.000000, -0.037600) 58 Ru ( 0.000000, 0.000000, 0.035191) 59 Ru ( 0.000000, 0.000000, 0.054365) 60 Ru ( 0.000000, 0.000000, 0.059315) 61 Ru ( 0.000000, 0.000000, 0.013841) 62 Ru ( 0.000000, 0.000000, -0.110338) 63 Ru ( 0.000000, 0.000000, 0.616770) 64 Ru ( 0.000000, 0.000000, -0.150954) 65 Ru ( 0.000000, 0.000000, 0.029944) 66 Ru ( 0.000000, 0.000000, -0.173642) 67 Ru ( 0.000000, 0.000000, -0.360741) 68 O ( 0.000000, 0.000000, -0.007586) 69 O ( 0.000000, 0.000000, -0.024817) 70 O ( 0.000000, 0.000000, -0.015292) 71 Ni ( 0.000000, 0.000000, 0.634612) 72 Ni ( 0.000000, 0.000000, 0.542189) 73 Ni ( 0.000000, 0.000000, 0.915324) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +395.186393 Potential: -549.067475 External: +0.000000 XC: -388.358232 Entropy (-ST): -1.620942 Local: +24.485565 -------------------------- Free energy: -519.374692 Extrapolated: -518.564220 Dipole-layer corrected work functions: 5.655582, 6.857418 eV Spin contamination: 3.516941 electrons Fermi level: -6.25650 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.41087 0.27467 -6.29126 0.19534 0 341 -6.35531 0.24290 -6.23574 0.14943 0 342 -6.30961 0.20991 -6.21813 0.13508 0 343 -6.25576 0.16605 -6.18654 0.11063 1 340 -6.37826 0.25721 -6.26933 0.17734 1 341 -6.33988 0.23239 -6.24701 0.15876 1 342 -6.28132 0.18724 -6.21614 0.13348 1 343 -6.27503 0.18207 -6.14642 0.08320 No gap Forces in eV/Ang: 0 O -0.00009 0.01464 -0.36729 1 O 0.00068 0.07746 0.53184 2 O -0.46191 -0.00740 -0.66805 3 O 0.46191 -0.00746 -0.66772 4 O -0.00023 -0.04927 0.02325 5 O -0.00013 0.11110 0.40675 6 O 0.01552 0.05953 -0.15563 7 O -0.01650 0.06075 -0.15883 8 O 0.00616 0.03433 0.01462 9 O 0.00121 -0.01242 -0.00283 10 O -0.01394 0.00156 0.02795 11 O 0.00963 0.00161 0.02390 12 O 0.00623 0.05047 0.01966 13 O -0.02784 0.00762 0.01524 14 O -0.00004 -0.01014 -0.37959 15 O 0.00019 -0.01347 0.35515 16 O -0.46692 0.00896 -0.66929 17 O 0.46709 0.00888 -0.66924 18 O -0.00136 -0.00712 -0.01058 19 O -0.00167 -0.10819 0.47216 20 O -0.00539 -0.09732 -0.14801 21 O 0.00359 -0.09898 -0.15091 22 O -0.00647 -0.03619 -0.00333 23 O 0.00210 0.00823 -0.01190 24 O -0.00537 -0.00600 -0.03182 25 O 0.00167 -0.01361 -0.04261 26 O 0.00726 0.02621 -0.01819 27 O -0.00536 0.00729 0.02240 28 O 0.01029 0.00487 0.01379 29 O -0.00002 0.00362 -0.34130 30 O 0.00100 -0.09471 0.45113 31 O -0.47334 -0.00146 -0.67350 32 O 0.47337 -0.00135 -0.67343 33 O -0.00244 -0.00020 0.00639 34 O -0.00143 -0.01406 0.34121 35 O 0.05856 0.00776 -0.08528 36 O -0.05966 0.00773 -0.08848 37 O -0.01884 -0.01135 0.01148 38 O 0.00105 0.04568 -0.01646 39 O 0.00731 0.00611 -0.01030 40 O -0.00545 0.00977 -0.01609 41 O 0.00169 0.00655 -0.00279 42 O -0.00858 -0.00410 0.00479 43 O 0.00511 -0.00015 0.00114 44 O 0.00005 0.00409 1.48727 45 O 0.00025 -0.00668 1.53990 46 O -0.00002 0.00470 1.48014 47 Ru -0.00004 -0.00204 1.66194 48 Ru -0.00035 0.00628 -2.44838 49 Ru -0.00270 0.00329 0.58678 50 Ru 0.00132 -0.02160 -0.25271 51 Ru -0.00190 -0.02875 0.03997 52 Ru -0.00205 -0.03897 -0.00282 53 Ru -0.00129 0.00306 -0.00768 54 Ru 0.00116 0.03480 0.02311 55 Ru -0.00005 0.00039 1.68673 56 Ru -0.00081 0.02520 -2.46347 57 Ru -0.00019 -0.02769 0.17336 58 Ru 0.00088 0.03747 -0.32449 59 Ru -0.00184 -0.00248 0.02016 60 Ru -0.00083 0.02670 0.00309 61 Ru -0.00031 0.02344 0.01456 62 Ru -0.00004 0.00423 1.65836 63 Ru -0.00034 -0.02290 -2.54203 64 Ru -0.00284 0.06880 0.47945 65 Ru 0.00061 -0.02116 -0.22878 66 Ru -0.00177 0.00259 0.02689 67 Ru -0.00376 0.00316 0.02984 68 O -0.00480 -0.02237 -0.01921 69 O -0.01555 0.00686 -0.03435 70 O 0.02908 0.00913 0.00561 71 Ni -0.00228 0.01334 -0.02233 72 Ni -0.00207 -0.01929 0.00676 73 Ni -0.00119 -0.01223 0.00991 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O O ONi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu 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 3.196035 0.060878 20.141498 ( 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 -0.002172 -0.008126 23.383265 ( 0.0000, 0.0000, 0.0000) 9 O 3.197037 0.098166 22.791533 ( 0.0000, 0.0000, 0.0000) 10 O 1.239130 1.542673 21.431758 ( 0.0000, 0.0000, 0.0000) 11 O 5.153632 1.542357 21.430115 ( 0.0000, 0.0000, 0.0000) 12 O -0.003863 0.124505 25.849589 ( 0.0000, 0.0000, 0.0000) 13 O 4.419387 1.596717 24.652241 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196948 3.082240 20.161213 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002113 3.109461 23.360821 ( 0.0000, 0.0000, 0.0000) 23 O 3.196410 3.119512 22.641189 ( 0.0000, 0.0000, 0.0000) 24 O 1.244353 4.664873 21.396856 ( 0.0000, 0.0000, 0.0000) 25 O 5.146874 4.664438 21.393755 ( 0.0000, 0.0000, 0.0000) 26 O -0.004653 3.033791 25.852052 ( 0.0000, 0.0000, 0.0000) 27 O 4.403161 4.659674 24.677245 ( 0.0000, 0.0000, 0.0000) 28 O 1.987734 4.659241 24.675287 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195480 6.159451 20.108907 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010228 6.193245 23.312906 ( 0.0000, 0.0000, 0.0000) 38 O 3.196277 6.212000 22.578970 ( 0.0000, 0.0000, 0.0000) 39 O 1.230516 7.783216 21.395689 ( 0.0000, 0.0000, 0.0000) 40 O 5.162578 7.784084 21.392965 ( 0.0000, 0.0000, 0.0000) 41 O -0.001331 6.188143 25.743444 ( 0.0000, 0.0000, 0.0000) 42 O 4.408936 7.704448 24.663284 ( 0.0000, 0.0000, 0.0000) 43 O 1.980848 7.701251 24.661091 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001279 -0.015535 21.463562 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196218 1.531569 21.454696 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194489 -0.081571 24.772728 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002374 1.572203 24.767281 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001624 3.114915 21.449876 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196097 4.647331 21.383529 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195387 3.107798 24.971277 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001459 6.235430 21.454873 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195678 6.172320 24.387831 ( 0.0000, 0.0000, 0.0000) 68 O 3.197090 3.099782 26.653092 ( 0.0000, 0.0000, 0.0000) 69 O 3.181917 0.111021 26.458302 ( 0.0000, 0.0000, 0.0000) 70 O 1.970203 1.599129 24.649009 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002367 7.710884 24.619287 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002223 4.677412 24.605679 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196628 7.815071 21.356972 ( 0.0000, 0.0000, 2.8000) 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 22:28:46 -3.43 +inf -519.174558 3 1 +2.0595 iter: 2 22:29:46 -1.79 -2.25 -577.685017 37 1 +0.8524 iter: 3 22:30:45 -1.91 -1.29 -518.977255 35 1 +1.4249 iter: 4 22:31:45 -2.72 -2.21 -518.553074 4 1 +1.7544 iter: 5 22:32:44 -3.27 -2.75 -518.581042 3 1 +1.7578 iter: 6 22:33:44 -3.55 -2.96 -518.574514 3 1 +1.8356 iter: 7 22:34:43 -3.71 -3.14 -518.572494 3 1 +1.8791 iter: 8 22:35:42 -4.32 -3.16 -518.565156 3 1 +1.9490 iter: 9 22:36:42 -4.76 -3.34 -518.565839 2 1 +1.9686 iter: 10 22:37:41 -5.00 -3.78 -518.565643 2 1 +1.9847 iter: 11 22:38:40 -5.21 -3.58 -518.566118 3 1 +2.0045 iter: 12 22:39:40 -5.32 -3.53 -518.567480 3 1 +1.9762 iter: 13 22:40:39 -5.47 -3.52 -518.565098 3 1 +1.9850 iter: 14 22:41:39 -5.80 -3.74 -518.565132 2 1 +1.9767 iter: 15 22:42:38 -6.05 -3.93 -518.565775 2 1 +1.9697 iter: 16 22:43:38 -6.39 -4.00 -518.565247 2 1 +1.9659 iter: 17 22:44:37 -6.51 -3.92 -518.565418 2 1 +1.9635 iter: 18 22:45:36 -6.75 -3.94 -518.565573 2 1 +1.9577 iter: 19 22:46:36 -6.83 -3.99 -518.565655 2 1 +1.9522 iter: 20 22:47:36 -6.51 -4.01 -518.565354 2 1 +1.9573 iter: 21 22:48:35 -6.33 -4.01 -518.565541 2 1 +1.9658 iter: 22 22:49:35 -6.41 -4.10 -518.565139 2 1 +1.9694 iter: 23 22:50:34 -6.54 -4.04 -518.565297 2 1 +1.9717 iter: 24 22:51:34 -6.54 -4.15 -518.565336 2 1 +1.9686 iter: 25 22:52:33 -7.07 -4.21 -518.565256 2 1 +1.9681 iter: 26 22:53:33 -6.92 -4.17 -518.565400 2 1 +1.9678 iter: 27 22:54:32 -6.57 -4.24 -518.565182 2 1 +1.9728 iter: 28 22:55:31 -6.54 -4.37 -518.565426 2 1 +1.9760 iter: 29 22:56:31 -6.43 -4.32 -518.565438 2 1 +1.9697 iter: 30 22:57:31 -6.87 -4.27 -518.565360 2 1 +1.9693 iter: 31 22:58:30 -7.07 -4.59 -518.565415 2 1 +1.9689 iter: 32 22:59:30 -7.10 -4.66 -518.565397 2 1 +1.9705 iter: 33 23:00:30 -7.81 -4.83 -518.565485 2 1 +1.9711 Converged after 33 iterations. Dipole moment: (-57.218343, -66.563764, -0.396669) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.968918) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000397) 1 O ( 0.000000, 0.000000, 0.020080) 2 O ( 0.000000, 0.000000, -0.008690) 3 O ( 0.000000, 0.000000, -0.008686) 4 O ( 0.000000, 0.000000, 0.019353) 5 O ( 0.000000, 0.000000, -0.005929) 6 O ( 0.000000, 0.000000, 0.000656) 7 O ( 0.000000, 0.000000, 0.000648) 8 O ( 0.000000, 0.000000, 0.021019) 9 O ( 0.000000, 0.000000, 0.013978) 10 O ( 0.000000, 0.000000, -0.004085) 11 O ( 0.000000, 0.000000, -0.004066) 12 O ( 0.000000, 0.000000, -0.187271) 13 O ( 0.000000, 0.000000, -0.015239) 14 O ( 0.000000, 0.000000, 0.003579) 15 O ( 0.000000, 0.000000, 0.023953) 16 O ( 0.000000, 0.000000, -0.007775) 17 O ( 0.000000, 0.000000, -0.007782) 18 O ( 0.000000, 0.000000, -0.000478) 19 O ( 0.000000, 0.000000, -0.008501) 20 O ( 0.000000, 0.000000, 0.001205) 21 O ( 0.000000, 0.000000, 0.001227) 22 O ( 0.000000, 0.000000, 0.025135) 23 O ( 0.000000, 0.000000, -0.010856) 24 O ( 0.000000, 0.000000, -0.002729) 25 O ( 0.000000, 0.000000, -0.002393) 26 O ( 0.000000, 0.000000, -0.194251) 27 O ( 0.000000, 0.000000, -0.010066) 28 O ( 0.000000, 0.000000, -0.010170) 29 O ( 0.000000, 0.000000, 0.001459) 30 O ( 0.000000, 0.000000, 0.022511) 31 O ( 0.000000, 0.000000, -0.008507) 32 O ( 0.000000, 0.000000, -0.008518) 33 O ( 0.000000, 0.000000, 0.031464) 34 O ( 0.000000, 0.000000, 0.005465) 35 O ( 0.000000, 0.000000, -0.000311) 36 O ( 0.000000, 0.000000, -0.000389) 37 O ( 0.000000, 0.000000, 0.039559) 38 O ( 0.000000, 0.000000, -0.000970) 39 O ( 0.000000, 0.000000, 0.011080) 40 O ( 0.000000, 0.000000, 0.011488) 41 O ( 0.000000, 0.000000, 0.200534) 42 O ( 0.000000, 0.000000, -0.001468) 43 O ( 0.000000, 0.000000, -0.001726) 44 O ( 0.000000, 0.000000, 0.139314) 45 O ( 0.000000, 0.000000, 0.127247) 46 O ( 0.000000, 0.000000, 0.141171) 47 Ru ( 0.000000, 0.000000, -0.146215) 48 Ru ( 0.000000, 0.000000, 0.502401) 49 Ru ( 0.000000, 0.000000, -0.110368) 50 Ru ( 0.000000, 0.000000, 0.008077) 51 Ru ( 0.000000, 0.000000, 0.065373) 52 Ru ( 0.000000, 0.000000, -0.173433) 53 Ru ( 0.000000, 0.000000, -0.026351) 54 Ru ( 0.000000, 0.000000, -0.987843) 55 Ru ( 0.000000, 0.000000, -0.106597) 56 Ru ( 0.000000, 0.000000, 0.530694) 57 Ru ( 0.000000, 0.000000, -0.038431) 58 Ru ( 0.000000, 0.000000, 0.036239) 59 Ru ( 0.000000, 0.000000, 0.053884) 60 Ru ( 0.000000, 0.000000, 0.059820) 61 Ru ( 0.000000, 0.000000, 0.013491) 62 Ru ( 0.000000, 0.000000, -0.116626) 63 Ru ( 0.000000, 0.000000, 0.622590) 64 Ru ( 0.000000, 0.000000, -0.151924) 65 Ru ( 0.000000, 0.000000, 0.030134) 66 Ru ( 0.000000, 0.000000, -0.174206) 67 Ru ( 0.000000, 0.000000, -0.362776) 68 O ( 0.000000, 0.000000, -0.007406) 69 O ( 0.000000, 0.000000, -0.024859) 70 O ( 0.000000, 0.000000, -0.015379) 71 Ni ( 0.000000, 0.000000, 0.631993) 72 Ni ( 0.000000, 0.000000, 0.536202) 73 Ni ( 0.000000, 0.000000, 0.914061) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +394.984174 Potential: -548.888914 External: +0.000000 XC: -388.334078 Entropy (-ST): -1.620296 Local: +24.483481 -------------------------- Free energy: -519.375633 Extrapolated: -518.565485 Dipole-layer corrected work functions: 5.654848, 6.858309 eV Spin contamination: 3.540033 electrons Fermi level: -6.25658 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.41036 0.27438 -6.29226 0.19609 0 341 -6.35538 0.24290 -6.23417 0.14807 0 342 -6.30850 0.20899 -6.21939 0.13603 0 343 -6.25667 0.16674 -6.18621 0.11033 1 340 -6.37873 0.25745 -6.26976 0.17763 1 341 -6.33976 0.23225 -6.24732 0.15896 1 342 -6.28136 0.18721 -6.21697 0.13408 1 343 -6.27408 0.18121 -6.14617 0.08299 Gap: 0.009 eV Transition (v -> c): (s=0, k=0, n=343, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00007 0.01475 -0.36826 1 O 0.00069 0.07653 0.53103 2 O -0.46364 -0.00711 -0.66827 3 O 0.46363 -0.00716 -0.66791 4 O -0.00121 -0.02610 0.00641 5 O -0.00019 0.10935 0.41299 6 O 0.01422 0.05725 -0.15553 7 O -0.01523 0.05843 -0.15881 8 O 0.00539 0.01777 -0.01179 9 O 0.00119 -0.00252 0.00227 10 O -0.00947 -0.00645 0.02709 11 O 0.00545 -0.00686 0.02212 12 O 0.00786 0.04379 0.02237 13 O -0.02944 0.00173 0.00481 14 O -0.00005 -0.01038 -0.37995 15 O 0.00019 -0.01342 0.35560 16 O -0.46909 0.00879 -0.66957 17 O 0.46926 0.00870 -0.66953 18 O -0.00184 -0.00397 0.00638 19 O -0.00133 -0.11140 0.47238 20 O -0.00568 -0.09695 -0.14964 21 O 0.00378 -0.09864 -0.15262 22 O -0.00663 -0.01078 -0.01795 23 O 0.00097 0.01112 -0.01137 24 O -0.00659 0.00034 -0.01660 25 O 0.00373 -0.00602 -0.02981 26 O 0.00721 0.04228 -0.00473 27 O -0.01243 0.00817 0.01429 28 O 0.01262 0.00546 0.00609 29 O 0.00000 0.00300 -0.34234 30 O 0.00105 -0.09375 0.45120 31 O -0.47636 -0.00157 -0.67375 32 O 0.47638 -0.00144 -0.67368 33 O -0.00249 -0.00027 -0.00280 34 O -0.00148 -0.01174 0.34315 35 O 0.05841 0.00760 -0.08735 36 O -0.05957 0.00754 -0.09062 37 O -0.01934 -0.01139 -0.01900 38 O 0.00020 0.02402 0.02306 39 O -0.02059 -0.00118 -0.00066 40 O 0.01862 0.00276 -0.00755 41 O 0.00187 0.00876 -0.00430 42 O -0.00730 -0.00368 0.00485 43 O 0.00324 -0.00290 -0.00002 44 O 0.00005 0.00294 1.48786 45 O 0.00027 -0.00602 1.54014 46 O -0.00002 0.00555 1.48025 47 Ru -0.00005 -0.00164 1.66060 48 Ru -0.00036 0.00717 -2.44574 49 Ru -0.00279 0.00121 0.59313 50 Ru 0.00148 -0.02183 -0.24642 51 Ru -0.00026 0.00160 0.02424 52 Ru -0.00216 -0.01704 -0.00294 53 Ru -0.00063 0.00183 -0.01417 54 Ru 0.00102 0.01487 0.04529 55 Ru -0.00005 0.00015 1.68504 56 Ru -0.00085 0.02385 -2.46189 57 Ru -0.00017 -0.02783 0.17351 58 Ru 0.00081 0.03548 -0.32085 59 Ru -0.00175 -0.00753 0.00204 60 Ru -0.00108 0.00365 -0.00553 61 Ru 0.00071 0.01337 0.00128 62 Ru -0.00005 0.00403 1.65667 63 Ru -0.00035 -0.02243 -2.53867 64 Ru -0.00297 0.06959 0.48324 65 Ru 0.00059 -0.01797 -0.22412 66 Ru -0.00130 -0.00668 0.02874 67 Ru -0.00009 0.00801 0.00235 68 O -0.00465 -0.01761 0.00572 69 O -0.00979 0.00766 -0.01378 70 O 0.02952 0.00442 -0.00511 71 Ni -0.00167 0.00175 0.01346 72 Ni -0.00111 -0.00206 0.02225 73 Ni -0.00024 -0.00733 0.00881 Writing to Ni-AC2_H-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.163 1.163 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 126.569 126.569 0.5% | Hamiltonian: 5.324 0.003 0.0% | Atomic: 0.004 0.004 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.005 0.005 0.0% | Communicate: 2.445 2.445 0.0% | Hartree integrate/restrict: 0.046 0.046 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.509 0.464 0.0% | Communicate bwd 0: 0.175 0.175 0.0% | Communicate bwd 1: 0.270 0.270 0.0% | Communicate fwd 0: 0.139 0.139 0.0% | Communicate fwd 1: 0.320 0.320 0.0% | fft: 0.068 0.068 0.0% | fft2: 0.073 0.073 0.0% | XC 3D grid: 1.308 1.308 0.0% | vbar: 0.004 0.004 0.0% | LCAO initialization: 49.427 4.092 0.0% | LCAO eigensolver: 24.936 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.885 7.885 0.0% | Orbital Layouts: 16.956 16.956 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 16.919 16.919 0.1% | Set positions (LCAO WFS): 3.479 2.746 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.397 0.397 0.0% | mktci: 0.331 0.331 0.0% | Redistribute: 0.010 0.010 0.0% | SCF-cycle: 27188.210 318.329 1.1% | Davidson: 26467.632 4831.821 17.4% |------| Apply hamiltonian: 667.355 667.355 2.4% || Subspace diag: 3718.784 0.275 0.0% | calc_h_matrix: 1504.535 983.204 3.5% || Apply hamiltonian: 521.330 521.330 1.9% || diagonalize: 261.924 261.924 0.9% | rotate_psi: 1952.050 1952.050 7.0% |--| calc. matrices: 10727.343 7336.641 26.4% |----------| Apply hamiltonian: 3390.702 3390.702 12.2% |----| diagonalize: 2615.416 2615.416 9.4% |---| rotate_psi: 3906.913 3906.913 14.1% |-----| Density: 61.802 0.015 0.0% | Atomic density matrices: 8.905 8.905 0.0% | Mix: 3.282 3.282 0.0% | Multipole moments: 0.480 0.480 0.0% | Pseudo density: 49.120 49.107 0.2% | Symmetrize density: 0.014 0.014 0.0% | Hamiltonian: 286.548 0.183 0.0% | Atomic: 0.232 0.228 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.285 0.285 0.0% | Communicate: 137.015 137.015 0.5% | Hartree integrate/restrict: 2.658 2.658 0.0% | Poisson: 72.292 26.352 0.1% | Communicate bwd 0: 9.830 9.830 0.0% | Communicate bwd 1: 10.350 10.350 0.0% | Communicate fwd 0: 7.742 7.742 0.0% | Communicate fwd 1: 10.111 10.111 0.0% | fft: 3.782 3.782 0.0% | fft2: 4.125 4.125 0.0% | XC 3D grid: 73.666 73.666 0.3% | vbar: 0.217 0.217 0.0% | Orthonormalize: 53.898 0.010 0.0% | calc_s_matrix: 8.449 8.449 0.0% | inverse-cholesky: 27.788 27.788 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 17.650 17.650 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 373.235 373.235 1.3% || ------------------------------------------------------------------- Total: 27743.939 100.0% Memory usage: 506.29 MiB Date: Fri Jun 10 23:00:48 2022