___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node430.cluster Date: Fri Jun 10 09:58:09 2022 Arch: x86_64 Pid: 37974 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: -2894420.389061 Spin-polarized calculation. Magnetic moment: 5.600000 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: 83.46 MiB Calculator: 230.91 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: 222.47 MiB Arrays psit_nG: 145.90 MiB Eigensolver: 75.51 MiB Projections: 0.51 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: 73 Number of atomic orbitals: 1329 Number of bands in calculation: 415 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 415 bands from LCAO basis set O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O 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 3.197415 -0.000541 20.155905 ( 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 -0.001986 0.028389 23.396465 ( 0.0000, 0.0000, 0.0000) 9 O 3.198329 -0.004520 22.758140 ( 0.0000, 0.0000, 0.0000) 10 O 1.241447 1.544437 21.422277 ( 0.0000, 0.0000, 0.0000) 11 O 5.153301 1.544963 21.422270 ( 0.0000, 0.0000, 0.0000) 12 O 0.000688 -0.030639 25.775717 ( 0.0000, 0.0000, 0.0000) 13 O 4.402533 1.569403 24.736684 ( 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 3.197511 3.097266 20.163611 ( 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 0.000071 3.077555 23.400645 ( 0.0000, 0.0000, 0.0000) 23 O 3.197950 3.097485 22.586534 ( 0.0000, 0.0000, 0.0000) 24 O 1.235007 4.656869 21.411669 ( 0.0000, 0.0000, 0.0000) 25 O 5.160646 4.655871 21.411480 ( 0.0000, 0.0000, 0.0000) 26 O 0.002881 3.115837 25.803872 ( 0.0000, 0.0000, 0.0000) 27 O 4.416965 4.688805 24.768874 ( 0.0000, 0.0000, 0.0000) 28 O 1.979441 4.689816 24.766940 ( 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 3.197803 6.220775 20.163084 ( 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 -0.002313 6.213479 23.376221 ( 0.0000, 0.0000, 0.0000) 38 O 3.201140 6.221804 22.583145 ( 0.0000, 0.0000, 0.0000) 39 O 1.239979 7.782641 21.427041 ( 0.0000, 0.0000, 0.0000) 40 O 5.154658 7.783068 21.426470 ( 0.0000, 0.0000, 0.0000) 41 O -0.003501 6.223840 25.985653 ( 0.0000, 0.0000, 0.0000) 42 O 4.414947 7.736247 24.708401 ( 0.0000, 0.0000, 0.0000) 43 O 1.978083 7.734044 24.701745 ( 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 -0.000727 0.001626 21.440709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197059 1.515102 21.464606 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197261 -0.001280 24.953664 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000730 1.555609 24.719832 ( 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 0.000051 3.100638 21.436515 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197961 4.658734 21.419568 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000978 4.721858 24.750740 ( 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 -0.000552 6.219897 21.416024 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197386 7.805532 21.464596 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000354 7.691074 24.744396 ( 0.0000, 0.0000, 0.0000) 69 O 3.188456 -0.038772 26.643811 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197973 6.196757 24.562000 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.199025 3.148441 24.559556 ( 0.0000, 0.0000, 2.8000) 72 O 1.993222 1.566766 24.726284 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:00:14 +0.44 +inf -639.043486 3 1 +0.1454 iter: 2 10:01:18 +0.09 -1.11 -904.427381 3 1 +0.1748 iter: 3 10:02:24 -0.24 -0.95 -662.635306 35 1 +0.9203 iter: 4 10:03:29 -0.51 -1.09 -566.236907 36 1 +6.3017 iter: 5 10:04:34 -0.75 -1.23 -530.225890 37 1 +2.7225 iter: 6 10:05:39 -1.00 -1.40 -547.205002 36 1 +5.0861 iter: 7 10:06:44 -0.97 -1.32 -563.100927 36 1 -0.0455 iter: 8 10:07:48 -1.47 -1.30 -521.999102 36 1 +1.3536 iter: 9 10:08:54 -1.73 -1.50 -519.198629 3 1 +2.2829 iter: 10 10:09:59 -1.88 -1.54 -523.542063 4 1 +2.1939 iter: 11 10:11:03 -2.17 -1.50 -518.415231 4 1 +2.3726 iter: 12 10:12:09 -1.97 -1.60 -522.061760 3 1 +1.7340 iter: 13 10:13:13 -2.18 -1.57 -522.018022 3 1 +2.5942 iter: 14 10:14:18 -2.65 -1.55 -519.376923 3 1 +2.5807 iter: 15 10:15:23 -1.97 -1.63 -528.733526 3 1 +3.6904 iter: 16 10:16:28 -1.64 -1.51 -528.083547 33 1 +0.8336 iter: 17 10:17:33 -1.97 -1.55 -517.964833 31 1 +2.1914 iter: 18 10:18:38 -2.03 -1.79 -524.906821 4 1 +2.2742 iter: 19 10:19:43 -2.12 -1.63 -521.546591 3 1 +2.7201 iter: 20 10:20:48 -2.21 -1.81 -518.697505 32 1 +1.8290 iter: 21 10:21:53 -2.34 -2.04 -518.405282 3 1 +1.8853 iter: 22 10:22:58 -2.62 -2.12 -518.137933 3 1 +2.1448 iter: 23 10:24:03 -2.76 -2.12 -518.862834 3 1 +1.9359 iter: 24 10:25:08 -3.14 -2.03 -518.349869 3 1 +1.8973 iter: 25 10:26:13 -3.32 -2.15 -517.615690 3 1 +1.9767 iter: 26 10:27:18 -3.74 -2.39 -517.575810 3 1 +2.0892 iter: 27 10:28:23 -4.24 -2.43 -517.636313 3 1 +2.0698 iter: 28 10:29:30 -3.58 -2.40 -517.494468 3 1 +2.1699 iter: 29 10:30:34 -3.38 -2.58 -517.460155 3 1 +2.1726 iter: 30 10:31:39 -3.72 -2.67 -517.495748 3 1 +2.1384 iter: 31 10:32:44 -3.90 -2.67 -517.488915 3 1 +2.1187 iter: 32 10:33:49 -4.01 -2.72 -517.443507 3 1 +2.1932 iter: 33 10:34:53 -4.20 -2.86 -517.440053 3 1 +2.1812 iter: 34 10:35:59 -4.25 -3.11 -517.443975 3 1 +2.2107 iter: 35 10:37:03 -4.43 -3.13 -517.444120 3 1 +2.2343 iter: 36 10:38:08 -4.72 -3.18 -517.455247 3 1 +2.2750 iter: 37 10:39:13 -5.14 -2.92 -517.448940 2 1 +2.2802 iter: 38 10:40:18 -5.33 -3.04 -517.444043 2 1 +2.2640 iter: 39 10:41:22 -5.66 -3.24 -517.446290 3 1 +2.2767 iter: 40 10:42:27 -6.12 -3.11 -517.444673 2 1 +2.2750 iter: 41 10:43:32 -5.84 -3.15 -517.444329 2 1 +2.2651 iter: 42 10:44:37 -5.45 -3.26 -517.449185 3 1 +2.2862 iter: 43 10:45:42 -5.72 -3.06 -517.448997 2 1 +2.2922 iter: 44 10:46:47 -5.74 -3.03 -517.445251 2 1 +2.2796 iter: 45 10:47:52 -5.95 -3.24 -517.446736 2 1 +2.2910 iter: 46 10:48:57 -5.75 -3.16 -517.447498 2 1 +2.3002 iter: 47 10:50:02 -5.78 -3.24 -517.447953 2 1 +2.3082 iter: 48 10:51:07 -5.53 -3.29 -517.451035 3 1 +2.3376 iter: 49 10:52:12 -5.29 -3.29 -517.452286 3 1 +2.3637 iter: 50 10:53:17 -4.98 -3.25 -517.459961 3 1 +2.3832 iter: 51 10:54:22 -5.44 -3.56 -517.457255 2 1 +2.4142 iter: 52 10:55:27 -5.83 -3.87 -517.457897 2 1 +2.4306 iter: 53 10:56:31 -6.00 -3.99 -517.458700 1 1 +2.4529 iter: 54 10:57:37 -6.03 -4.04 -517.461230 2 1 +2.4823 iter: 55 10:58:42 -5.90 -3.93 -517.461437 2 1 +2.5233 iter: 56 10:59:47 -5.89 -4.20 -517.462722 2 1 +2.5609 iter: 57 11:00:52 -5.95 -4.23 -517.463783 2 1 +2.5920 iter: 58 11:01:57 -5.99 -4.25 -517.465143 2 1 +2.6312 iter: 59 11:03:01 -6.02 -4.17 -517.466112 2 1 +2.6553 iter: 60 11:04:07 -6.12 -4.34 -517.466928 2 1 +2.6683 iter: 61 11:05:12 -6.34 -4.34 -517.467164 2 1 +2.6845 iter: 62 11:06:17 -6.40 -4.34 -517.465987 2 1 +2.6660 iter: 63 11:07:22 -5.94 -4.31 -517.470294 2 1 +2.7245 iter: 64 11:08:27 -5.74 -4.26 -517.472951 2 1 +2.7907 iter: 65 11:09:31 -5.58 -4.37 -517.475059 2 1 +2.8454 iter: 66 11:10:36 -5.75 -4.12 -517.474716 2 1 +2.8567 iter: 67 11:11:41 -5.82 -4.09 -517.477331 2 1 +2.8982 iter: 68 11:12:46 -5.38 -4.08 -517.484943 2 1 +3.0077 iter: 69 11:13:51 -5.36 -4.37 -517.485550 2 1 +3.0374 iter: 70 11:14:56 -5.42 -4.21 -517.488855 2 1 +3.0806 iter: 71 11:16:01 -5.75 -4.25 -517.488596 2 1 +3.0968 iter: 72 11:17:06 -5.65 -4.07 -517.493424 2 1 +3.1540 iter: 73 11:18:10 -5.79 -4.20 -517.492622 2 1 +3.1585 iter: 74 11:19:15 -5.83 -4.12 -517.488202 2 1 +3.1180 iter: 75 11:20:20 -5.83 -4.05 -517.493620 2 1 +3.1713 iter: 76 11:21:25 -5.78 -4.03 -517.496483 2 1 +3.2123 iter: 77 11:22:30 -6.02 -4.05 -517.494348 2 1 +3.1981 iter: 78 11:23:35 -4.99 -4.03 -517.509921 3 1 +3.3306 iter: 79 11:24:39 -5.08 -3.68 -517.500277 3 1 +3.2860 iter: 80 11:25:44 -5.66 -4.00 -517.497830 2 1 +3.2612 iter: 81 11:26:49 -5.06 -3.90 -517.511771 2 1 +3.3995 iter: 82 11:27:54 -5.25 -4.02 -517.507661 2 1 +3.3952 iter: 83 11:28:59 -5.71 -3.61 -517.508106 2 1 +3.3825 iter: 84 11:30:03 -5.83 -4.10 -517.503149 2 1 +3.3356 iter: 85 11:31:08 -5.97 -3.97 -517.507204 2 1 +3.3609 iter: 86 11:32:13 -6.22 -4.26 -517.508504 2 1 +3.3741 iter: 87 11:33:18 -6.51 -4.34 -517.508406 2 1 +3.3742 iter: 88 11:34:22 -6.73 -4.46 -517.509187 2 1 +3.3819 iter: 89 11:35:27 -6.74 -4.44 -517.509193 2 1 +3.3842 iter: 90 11:36:32 -6.54 -4.52 -517.510029 2 1 +3.3946 iter: 91 11:37:37 -6.10 -4.55 -517.513157 2 1 +3.4251 iter: 92 11:38:42 -6.04 -4.44 -517.513751 2 1 +3.4454 iter: 93 11:39:47 -6.31 -4.43 -517.514046 2 1 +3.4535 iter: 94 11:40:52 -6.42 -4.38 -517.515329 2 1 +3.4672 iter: 95 11:41:57 -6.42 -4.43 -517.516788 2 1 +3.4847 iter: 96 11:43:02 -6.02 -4.38 -517.519994 2 1 +3.5213 iter: 97 11:44:07 -6.15 -4.37 -517.519126 2 1 +3.5210 iter: 98 11:45:12 -6.49 -4.27 -517.519556 2 1 +3.5258 iter: 99 11:46:17 -6.43 -4.27 -517.517012 2 1 +3.5114 iter: 100 11:47:21 -5.57 -3.97 -517.524338 2 1 +3.5746 iter: 101 11:48:26 -5.70 -4.27 -517.525549 2 1 +3.5956 iter: 102 11:49:30 -5.43 -4.19 -517.517523 2 1 +3.5286 iter: 103 11:50:35 -5.64 -4.03 -517.517560 2 1 +3.5172 iter: 104 11:51:40 -6.21 -4.02 -517.517850 2 1 +3.5135 iter: 105 11:52:45 -6.58 -4.09 -517.518262 2 1 +3.5070 iter: 106 11:53:50 -5.93 -4.14 -517.520948 2 1 +3.5316 iter: 107 11:54:55 -6.05 -4.44 -517.522118 2 1 +3.5519 iter: 108 11:56:00 -6.28 -4.25 -517.521681 2 1 +3.5493 iter: 109 11:57:04 -6.12 -4.32 -517.524227 2 1 +3.5760 iter: 110 11:58:09 -6.02 -4.25 -517.526939 2 1 +3.6038 iter: 111 11:59:14 -6.11 -4.27 -517.524693 2 1 +3.5847 iter: 112 12:00:19 -5.18 -4.20 -517.534182 2 1 +3.6681 iter: 113 12:01:24 -5.52 -3.98 -517.531929 2 1 +3.6686 iter: 114 12:02:28 -5.51 -4.26 -517.527801 2 1 +3.6375 iter: 115 12:03:33 -5.25 -4.07 -517.535270 2 1 +3.7070 iter: 116 12:04:38 -5.14 -4.25 -517.539748 2 1 +3.7642 iter: 117 12:05:43 -5.47 -4.24 -517.539861 2 1 +3.7725 iter: 118 12:06:48 -5.47 -4.08 -517.543062 2 1 +3.8141 iter: 119 12:07:52 -5.22 -4.01 -517.547163 2 1 +3.8718 iter: 120 12:08:57 -5.31 -4.13 -517.544503 2 1 +3.8390 iter: 121 12:10:02 -6.05 -3.96 -517.544142 2 1 +3.8314 iter: 122 12:11:07 -5.75 -3.97 -517.546946 2 1 +3.8679 iter: 123 12:12:12 -5.54 -4.02 -517.549081 2 1 +3.9023 iter: 124 12:13:17 -5.57 -4.04 -517.550123 2 1 +3.9175 iter: 125 12:14:21 -5.60 -4.01 -517.551708 2 1 +3.9388 iter: 126 12:15:26 -5.09 -3.99 -517.546992 2 1 +3.8812 iter: 127 12:16:31 -5.54 -3.87 -517.547026 2 1 +3.8685 iter: 128 12:17:36 -5.78 -3.95 -517.548295 2 1 +3.8868 iter: 129 12:18:40 -5.01 -3.82 -517.550773 2 1 +3.9482 iter: 130 12:19:45 -5.40 -3.99 -517.550824 2 1 +3.9295 iter: 131 12:20:50 -5.80 -3.68 -517.550524 2 1 +3.9079 iter: 132 12:21:55 -4.27 -3.79 -517.542110 3 1 +4.0777 iter: 133 12:23:00 -4.76 -4.03 -517.553140 2 1 +4.0545 iter: 134 12:24:05 -4.90 -3.80 -517.553852 2 1 +4.0039 iter: 135 12:25:09 -5.51 -3.82 -517.553509 2 1 +3.9804 iter: 136 12:26:14 -5.81 -3.93 -517.553741 2 1 +3.9738 iter: 137 12:27:19 -5.17 -3.95 -517.551576 2 1 +4.0111 iter: 138 12:28:23 -5.44 -3.86 -517.554861 2 1 +3.9459 iter: 139 12:29:28 -5.29 -3.66 -517.550701 2 1 +3.9919 iter: 140 12:30:33 -5.32 -4.09 -517.550348 2 1 +4.0066 iter: 141 12:31:38 -5.39 -4.09 -517.550308 2 1 +3.9966 iter: 142 12:32:43 -5.75 -4.19 -517.550157 2 1 +3.9905 iter: 143 12:33:47 -5.88 -4.14 -517.550363 2 1 +3.9760 iter: 144 12:34:52 -5.96 -4.23 -517.550579 2 1 +3.9570 iter: 145 12:35:57 -6.01 -3.99 -517.551022 2 1 +3.9608 iter: 146 12:37:01 -6.28 -4.14 -517.551955 2 1 +3.9395 iter: 147 12:38:06 -6.14 -4.31 -517.553434 2 1 +3.9081 iter: 148 12:39:11 -6.06 -4.26 -517.553928 2 1 +3.8808 iter: 149 12:40:16 -6.15 -4.36 -517.554282 2 1 +3.8684 iter: 150 12:41:21 -6.12 -4.29 -517.553539 2 1 +3.8880 iter: 151 12:42:26 -5.67 -4.08 -517.555043 2 1 +3.8446 iter: 152 12:43:30 -5.92 -4.66 -517.554797 2 1 +3.8274 iter: 153 12:44:35 -5.58 -4.70 -517.554755 2 1 +3.7858 iter: 154 12:45:40 -5.74 -4.79 -517.554519 2 1 +3.7742 iter: 155 12:46:44 -5.75 -4.75 -517.553905 2 1 +3.7525 iter: 156 12:47:49 -5.87 -5.00 -517.553648 2 1 +3.7402 iter: 157 12:48:54 -6.13 -5.01 -517.553354 2 1 +3.7301 iter: 158 12:49:58 -6.19 -5.12 -517.552814 2 1 +3.7099 iter: 159 12:51:03 -6.58 -5.03 -517.552723 2 1 +3.7041 iter: 160 12:52:08 -6.65 -4.93 -517.552560 2 1 +3.6936 iter: 161 12:53:13 -6.90 -5.09 -517.552443 2 1 +3.6868 iter: 162 12:54:17 -7.32 -5.33 -517.552420 2 1 +3.6834 iter: 163 12:55:22 -7.50 -5.18 -517.552360 1 1 +3.6767 Converged after 163 iterations. Dipole moment: (-60.002494, -44.679080, -0.277388) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.692138) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000693) 1 O ( 0.000000, 0.000000, 0.025543) 2 O ( 0.000000, 0.000000, -0.008412) 3 O ( 0.000000, 0.000000, -0.008408) 4 O ( 0.000000, 0.000000, -0.017114) 5 O ( 0.000000, 0.000000, 0.000868) 6 O ( 0.000000, 0.000000, -0.000720) 7 O ( 0.000000, 0.000000, -0.000731) 8 O ( 0.000000, 0.000000, -0.002234) 9 O ( 0.000000, 0.000000, -0.007621) 10 O ( 0.000000, 0.000000, 0.000225) 11 O ( 0.000000, 0.000000, 0.000178) 12 O ( 0.000000, 0.000000, 0.039878) 13 O ( 0.000000, 0.000000, 0.032720) 14 O ( 0.000000, 0.000000, -0.000040) 15 O ( 0.000000, 0.000000, 0.024416) 16 O ( 0.000000, 0.000000, -0.008538) 17 O ( 0.000000, 0.000000, -0.008536) 18 O ( 0.000000, 0.000000, -0.004689) 19 O ( 0.000000, 0.000000, -0.000377) 20 O ( 0.000000, 0.000000, -0.000907) 21 O ( 0.000000, 0.000000, -0.000904) 22 O ( 0.000000, 0.000000, 0.007385) 23 O ( 0.000000, 0.000000, 0.063738) 24 O ( 0.000000, 0.000000, -0.000243) 25 O ( 0.000000, 0.000000, -0.000280) 26 O ( 0.000000, 0.000000, -0.027278) 27 O ( 0.000000, 0.000000, 0.032594) 28 O ( 0.000000, 0.000000, 0.032202) 29 O ( 0.000000, 0.000000, -0.000542) 30 O ( 0.000000, 0.000000, 0.024623) 31 O ( 0.000000, 0.000000, -0.008740) 32 O ( 0.000000, 0.000000, -0.008738) 33 O ( 0.000000, 0.000000, -0.005447) 34 O ( 0.000000, 0.000000, 0.000767) 35 O ( 0.000000, 0.000000, -0.000622) 36 O ( 0.000000, 0.000000, -0.000633) 37 O ( 0.000000, 0.000000, -0.007550) 38 O ( 0.000000, 0.000000, 0.060285) 39 O ( 0.000000, 0.000000, 0.000445) 40 O ( 0.000000, 0.000000, 0.000440) 41 O ( 0.000000, 0.000000, -0.023096) 42 O ( 0.000000, 0.000000, 0.020503) 43 O ( 0.000000, 0.000000, 0.020627) 44 O ( 0.000000, 0.000000, 0.139200) 45 O ( 0.000000, 0.000000, 0.139549) 46 O ( 0.000000, 0.000000, 0.141048) 47 Ru ( 0.000000, 0.000000, -0.123076) 48 Ru ( 0.000000, 0.000000, 0.562782) 49 Ru ( 0.000000, 0.000000, -0.078019) 50 Ru ( 0.000000, 0.000000, 0.036565) 51 Ru ( 0.000000, 0.000000, -0.013438) 52 Ru ( 0.000000, 0.000000, -0.070250) 53 Ru ( 0.000000, 0.000000, -0.005574) 54 Ru ( 0.000000, 0.000000, 0.134043) 55 Ru ( 0.000000, 0.000000, -0.127802) 56 Ru ( 0.000000, 0.000000, 0.577060) 57 Ru ( 0.000000, 0.000000, -0.072097) 58 Ru ( 0.000000, 0.000000, 0.019615) 59 Ru ( 0.000000, 0.000000, 0.001048) 60 Ru ( 0.000000, 0.000000, -0.043646) 61 Ru ( 0.000000, 0.000000, -0.386983) 62 Ru ( 0.000000, 0.000000, -0.133715) 63 Ru ( 0.000000, 0.000000, 0.569792) 64 Ru ( 0.000000, 0.000000, -0.070422) 65 Ru ( 0.000000, 0.000000, 0.024970) 66 Ru ( 0.000000, 0.000000, 0.045913) 67 Ru ( 0.000000, 0.000000, -0.069782) 68 Ru ( 0.000000, 0.000000, 0.011631) 69 O ( 0.000000, 0.000000, -0.014435) 70 Ni ( 0.000000, 0.000000, 0.858709) 71 Ni ( 0.000000, 0.000000, 1.074645) 72 O ( 0.000000, 0.000000, 0.032298) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.961027 Potential: -535.200494 External: +0.000000 XC: -381.962666 Entropy (-ST): -1.632806 Local: +23.466177 -------------------------- Free energy: -518.368763 Extrapolated: -517.552360 Dipole-layer corrected work functions: 5.647204, 6.488777 eV Spin contamination: 1.621814 electrons Fermi level: -6.06799 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22225 0.27461 -6.01805 0.12590 0 338 -6.17729 0.24965 -6.01388 0.12264 0 339 -6.09682 0.19053 -5.93633 0.07046 0 340 -6.08540 0.18114 -5.93600 0.07028 1 337 -6.21812 0.27259 -6.06866 0.16723 1 338 -6.19297 0.25909 -5.98453 0.10089 1 339 -6.17550 0.24852 -5.94561 0.07575 1 340 -6.12623 0.21387 -5.92874 0.06634 No gap Forces in eV/Ang: 0 O -0.00002 -0.00602 -0.30940 1 O 0.00007 0.00432 0.43729 2 O -0.47029 -0.00335 -0.66680 3 O 0.47029 -0.00336 -0.66677 4 O 0.00070 -0.02459 -0.01340 5 O -0.00027 -0.00408 0.47221 6 O -0.01320 0.00575 -0.07418 7 O 0.01273 0.00580 -0.07448 8 O 0.00473 -0.00631 0.00622 9 O 0.00148 0.00461 0.08290 10 O 0.02448 0.00281 -0.00030 11 O -0.02055 0.00043 -0.00392 12 O -0.00020 0.01356 -0.04317 13 O 0.10529 -0.13895 0.01793 14 O -0.00013 0.01462 -0.32124 15 O -0.00016 0.01178 0.41814 16 O -0.47184 0.00044 -0.66607 17 O 0.47192 0.00040 -0.66606 18 O -0.00098 0.04087 0.02737 19 O 0.00127 -0.05952 0.45273 20 O -0.06898 -0.00123 -0.03886 21 O 0.06882 -0.00109 -0.03930 22 O -0.00210 -0.01703 0.01389 23 O 0.00010 0.07651 0.13448 24 O 0.00686 -0.00896 0.00325 25 O -0.00847 -0.00342 -0.00054 26 O -0.00082 0.02443 0.03972 27 O 0.32680 0.09392 -0.13225 28 O -0.32684 0.08893 -0.12702 29 O -0.00010 -0.01154 -0.33072 30 O -0.00004 -0.01086 0.41511 31 O -0.47067 0.00281 -0.66801 32 O 0.47067 0.00286 -0.66804 33 O -0.00135 0.00778 0.04724 34 O 0.00007 0.04860 0.40351 35 O -0.01778 -0.01005 -0.06768 36 O 0.01773 -0.01042 -0.06774 37 O 0.00242 0.04506 0.00768 38 O -0.02144 -0.03505 0.04800 39 O 0.02542 -0.00728 -0.01753 40 O -0.02424 -0.01041 -0.02240 41 O 0.02953 -0.02132 0.02323 42 O 0.09578 0.07205 -0.00902 43 O -0.08560 0.07200 0.00882 44 O -0.00002 0.00022 1.52753 45 O -0.00005 -0.00139 1.52154 46 O 0.00007 0.00355 1.51727 47 Ru 0.00001 -0.00197 1.63568 48 Ru 0.00004 0.01709 -2.46346 49 Ru 0.00029 -0.00110 0.21227 50 Ru 0.00077 0.00981 -0.28966 51 Ru 0.00289 -0.01351 0.01706 52 Ru 0.00340 -0.07178 -0.14699 53 Ru -0.00973 0.06822 0.08278 54 Ru -0.00620 -0.12879 -0.00671 55 Ru -0.00002 0.00331 1.64456 56 Ru -0.00006 0.00259 -2.45430 57 Ru 0.00046 -0.07856 0.31130 58 Ru 0.00016 -0.04655 -0.32898 59 Ru -0.00302 -0.00713 0.01813 60 Ru 0.00033 -0.02077 -0.13281 61 Ru -0.00681 0.04494 0.16786 62 Ru 0.00001 -0.00135 1.64323 63 Ru -0.00014 -0.02060 -2.46775 64 Ru -0.00026 0.05200 0.31693 65 Ru 0.00021 0.04237 -0.32386 66 Ru 0.00323 0.00189 0.01724 67 Ru 0.00278 0.09629 -0.09494 68 Ru 0.00192 0.07451 -0.01238 69 O -0.00944 -0.01461 -0.03549 70 Ni 0.00005 -0.04328 0.02640 71 Ni -0.01230 -0.01095 0.00234 72 O -0.11708 -0.14300 0.04936 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O 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 3.197425 -0.000892 20.155713 ( 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 -0.001918 0.028299 23.396554 ( 0.0000, 0.0000, 0.0000) 9 O 3.198350 -0.004454 22.759324 ( 0.0000, 0.0000, 0.0000) 10 O 1.241797 1.544477 21.422273 ( 0.0000, 0.0000, 0.0000) 11 O 5.153008 1.544969 21.422214 ( 0.0000, 0.0000, 0.0000) 12 O 0.000686 -0.030445 25.775100 ( 0.0000, 0.0000, 0.0000) 13 O 4.404038 1.567418 24.736941 ( 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 3.197497 3.097850 20.164002 ( 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 0.000041 3.077312 23.400844 ( 0.0000, 0.0000, 0.0000) 23 O 3.197951 3.098578 22.588455 ( 0.0000, 0.0000, 0.0000) 24 O 1.235105 4.656741 21.411716 ( 0.0000, 0.0000, 0.0000) 25 O 5.160525 4.655822 21.411473 ( 0.0000, 0.0000, 0.0000) 26 O 0.002870 3.116186 25.804439 ( 0.0000, 0.0000, 0.0000) 27 O 4.421634 4.690147 24.766984 ( 0.0000, 0.0000, 0.0000) 28 O 1.974772 4.691086 24.765125 ( 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 3.197783 6.220886 20.163759 ( 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 -0.002278 6.214123 23.376330 ( 0.0000, 0.0000, 0.0000) 38 O 3.200834 6.221303 22.583831 ( 0.0000, 0.0000, 0.0000) 39 O 1.240342 7.782537 21.426790 ( 0.0000, 0.0000, 0.0000) 40 O 5.154312 7.782920 21.426150 ( 0.0000, 0.0000, 0.0000) 41 O -0.003079 6.223535 25.985985 ( 0.0000, 0.0000, 0.0000) 42 O 4.416316 7.737277 24.708272 ( 0.0000, 0.0000, 0.0000) 43 O 1.976860 7.735072 24.701871 ( 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 -0.000685 0.001433 21.440953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197108 1.514076 21.462506 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197122 -0.000306 24.954847 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000642 1.553769 24.719736 ( 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 0.000008 3.100536 21.436774 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197966 4.658438 21.417671 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000881 4.722500 24.753138 ( 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 -0.000506 6.219924 21.416271 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197425 7.806908 21.463240 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000326 7.692138 24.744219 ( 0.0000, 0.0000, 0.0000) 69 O 3.188321 -0.038981 26.643304 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197974 6.196138 24.562378 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.198849 3.148285 24.559589 ( 0.0000, 0.0000, 2.8000) 72 O 1.991549 1.564723 24.726989 ( 0.0000, 0.0000, 0.0000) 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 12:57:44 -3.47 +inf -517.586621 3 1 +3.6158 iter: 2 12:58:49 -3.26 -2.99 -519.026673 3 1 +4.0269 iter: 3 12:59:54 -3.29 -1.98 -517.571040 3 1 +3.6436 iter: 4 13:00:59 -3.93 -2.99 -517.564549 3 1 +3.6446 iter: 5 13:02:04 -4.54 -3.46 -517.558817 3 1 +3.6757 iter: 6 13:03:09 -5.08 -3.61 -517.559111 3 1 +3.6957 iter: 7 13:04:13 -5.41 -3.55 -517.559358 2 1 +3.6802 iter: 8 13:05:18 -5.63 -3.90 -517.560719 2 1 +3.6608 iter: 9 13:06:23 -6.16 -3.82 -517.559768 2 1 +3.6668 iter: 10 13:07:28 -6.29 -4.12 -517.559596 2 1 +3.6641 iter: 11 13:08:32 -6.11 -4.18 -517.560080 2 1 +3.6599 iter: 12 13:09:37 -6.20 -4.19 -517.559552 2 1 +3.6587 iter: 13 13:10:42 -6.74 -4.53 -517.559810 2 1 +3.6564 iter: 14 13:11:47 -7.06 -4.50 -517.559781 2 1 +3.6548 iter: 15 13:12:52 -7.16 -4.63 -517.559449 2 1 +3.6596 iter: 16 13:13:57 -7.34 -4.24 -517.559818 2 1 +3.6549 iter: 17 13:15:02 -7.92 -4.76 -517.559799 2 1 +3.6533 Converged after 17 iterations. Dipole moment: (-60.025465, -44.694644, -0.275053) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.658095) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001203) 1 O ( 0.000000, 0.000000, 0.025671) 2 O ( 0.000000, 0.000000, -0.009475) 3 O ( 0.000000, 0.000000, -0.009471) 4 O ( 0.000000, 0.000000, -0.016918) 5 O ( 0.000000, 0.000000, 0.001184) 6 O ( 0.000000, 0.000000, -0.000785) 7 O ( 0.000000, 0.000000, -0.000795) 8 O ( 0.000000, 0.000000, -0.002327) 9 O ( 0.000000, 0.000000, -0.007770) 10 O ( 0.000000, 0.000000, 0.000129) 11 O ( 0.000000, 0.000000, 0.000082) 12 O ( 0.000000, 0.000000, 0.040580) 13 O ( 0.000000, 0.000000, 0.033463) 14 O ( 0.000000, 0.000000, -0.000487) 15 O ( 0.000000, 0.000000, 0.024499) 16 O ( 0.000000, 0.000000, -0.009473) 17 O ( 0.000000, 0.000000, -0.009471) 18 O ( 0.000000, 0.000000, -0.004577) 19 O ( 0.000000, 0.000000, -0.000036) 20 O ( 0.000000, 0.000000, -0.000946) 21 O ( 0.000000, 0.000000, -0.000943) 22 O ( 0.000000, 0.000000, 0.007453) 23 O ( 0.000000, 0.000000, 0.064358) 24 O ( 0.000000, 0.000000, -0.000310) 25 O ( 0.000000, 0.000000, -0.000347) 26 O ( 0.000000, 0.000000, -0.027302) 27 O ( 0.000000, 0.000000, 0.032929) 28 O ( 0.000000, 0.000000, 0.032573) 29 O ( 0.000000, 0.000000, -0.001014) 30 O ( 0.000000, 0.000000, 0.024698) 31 O ( 0.000000, 0.000000, -0.009820) 32 O ( 0.000000, 0.000000, -0.009818) 33 O ( 0.000000, 0.000000, -0.005298) 34 O ( 0.000000, 0.000000, 0.001150) 35 O ( 0.000000, 0.000000, -0.000687) 36 O ( 0.000000, 0.000000, -0.000697) 37 O ( 0.000000, 0.000000, -0.008037) 38 O ( 0.000000, 0.000000, 0.060676) 39 O ( 0.000000, 0.000000, 0.000390) 40 O ( 0.000000, 0.000000, 0.000383) 41 O ( 0.000000, 0.000000, -0.023932) 42 O ( 0.000000, 0.000000, 0.020555) 43 O ( 0.000000, 0.000000, 0.020677) 44 O ( 0.000000, 0.000000, 0.139778) 45 O ( 0.000000, 0.000000, 0.139486) 46 O ( 0.000000, 0.000000, 0.140960) 47 Ru ( 0.000000, 0.000000, -0.143014) 48 Ru ( 0.000000, 0.000000, 0.568762) 49 Ru ( 0.000000, 0.000000, -0.079970) 50 Ru ( 0.000000, 0.000000, 0.039758) 51 Ru ( 0.000000, 0.000000, -0.017319) 52 Ru ( 0.000000, 0.000000, -0.068271) 53 Ru ( 0.000000, 0.000000, -0.005223) 54 Ru ( 0.000000, 0.000000, 0.144228) 55 Ru ( 0.000000, 0.000000, -0.142294) 56 Ru ( 0.000000, 0.000000, 0.576813) 57 Ru ( 0.000000, 0.000000, -0.073348) 58 Ru ( 0.000000, 0.000000, 0.021565) 59 Ru ( 0.000000, 0.000000, -0.001829) 60 Ru ( 0.000000, 0.000000, -0.043514) 61 Ru ( 0.000000, 0.000000, -0.399225) 62 Ru ( 0.000000, 0.000000, -0.148592) 63 Ru ( 0.000000, 0.000000, 0.575554) 64 Ru ( 0.000000, 0.000000, -0.071577) 65 Ru ( 0.000000, 0.000000, 0.027264) 66 Ru ( 0.000000, 0.000000, 0.046932) 67 Ru ( 0.000000, 0.000000, -0.069707) 68 Ru ( 0.000000, 0.000000, 0.007766) 69 O ( 0.000000, 0.000000, -0.014205) 70 Ni ( 0.000000, 0.000000, 0.863764) 71 Ni ( 0.000000, 0.000000, 1.083755) 72 O ( 0.000000, 0.000000, 0.033061) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.277640 Potential: -535.460495 External: +0.000000 XC: -382.029170 Entropy (-ST): -1.631773 Local: +23.468112 -------------------------- Free energy: -518.375686 Extrapolated: -517.559799 Dipole-layer corrected work functions: 5.647368, 6.481855 eV Spin contamination: 1.702581 electrons Fermi level: -6.06461 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21602 0.27322 -6.01317 0.12472 0 338 -6.17277 0.24893 -6.01303 0.12461 0 339 -6.09488 0.19170 -5.93302 0.07050 0 340 -6.08162 0.18081 -5.93278 0.07037 1 337 -6.21450 0.27247 -6.06760 0.16915 1 338 -6.18885 0.25866 -5.98166 0.10125 1 339 -6.17065 0.24759 -5.94111 0.07510 1 340 -6.12179 0.21306 -5.92365 0.06543 No gap Forces in eV/Ang: 0 O -0.00002 -0.00618 -0.30904 1 O 0.00008 0.00456 0.43917 2 O -0.47038 -0.00345 -0.66641 3 O 0.47038 -0.00346 -0.66638 4 O 0.00073 -0.01920 -0.03482 5 O -0.00019 -0.00407 0.47485 6 O -0.01347 0.00634 -0.07152 7 O 0.01303 0.00636 -0.07185 8 O 0.00444 -0.01000 0.00121 9 O 0.00171 0.00367 0.04961 10 O 0.01730 0.00084 -0.00470 11 O -0.01422 -0.00129 -0.00798 12 O -0.00058 0.00725 -0.01094 13 O 0.07175 -0.12524 0.01712 14 O -0.00012 0.01419 -0.32168 15 O -0.00013 0.01373 0.41635 16 O -0.47198 0.00037 -0.66558 17 O 0.47205 0.00034 -0.66557 18 O -0.00067 0.02505 0.00855 19 O 0.00112 -0.06036 0.45497 20 O -0.06921 -0.00073 -0.03779 21 O 0.06904 -0.00055 -0.03825 22 O -0.00207 -0.02687 0.00789 23 O -0.00020 0.05149 0.06839 24 O 0.00085 -0.00846 -0.00207 25 O -0.00242 -0.00310 -0.00508 26 O -0.00105 0.00677 0.04511 27 O 0.26234 0.07493 -0.12189 28 O -0.26234 0.06999 -0.11664 29 O -0.00010 -0.01087 -0.33110 30 O -0.00003 -0.01276 0.41310 31 O -0.47077 0.00296 -0.66764 32 O 0.47077 0.00301 -0.66767 33 O -0.00116 0.01381 0.02259 34 O 0.00025 0.04926 0.40633 35 O -0.01781 -0.01080 -0.06644 36 O 0.01775 -0.01116 -0.06648 37 O 0.00229 0.05310 0.01336 38 O -0.02065 -0.01989 0.00375 39 O 0.01816 -0.00458 -0.01929 40 O -0.01633 -0.00733 -0.02310 41 O 0.02719 -0.00315 0.04118 42 O 0.06563 0.06298 -0.00307 43 O -0.05833 0.06277 0.01293 44 O -0.00002 0.00026 1.52410 45 O -0.00004 -0.00107 1.51996 46 O 0.00006 0.00318 1.51577 47 Ru 0.00001 -0.00196 1.63435 48 Ru 0.00003 0.01658 -2.46324 49 Ru 0.00021 -0.00215 0.20010 50 Ru 0.00075 0.01122 -0.28879 51 Ru 0.00278 -0.00787 0.01137 52 Ru 0.00287 -0.02118 -0.06590 53 Ru -0.00550 0.03214 0.00674 54 Ru -0.00654 -0.05267 -0.00831 55 Ru -0.00002 0.00342 1.64361 56 Ru -0.00006 0.00250 -2.45063 57 Ru 0.00036 -0.07928 0.30739 58 Ru 0.00016 -0.04713 -0.32810 59 Ru -0.00162 -0.00849 0.02868 60 Ru -0.00032 -0.00626 -0.06067 61 Ru -0.00584 0.03122 0.13429 62 Ru 0.00001 -0.00148 1.64210 63 Ru -0.00013 -0.02016 -2.46724 64 Ru -0.00026 0.05395 0.31794 65 Ru 0.00018 0.04123 -0.32282 66 Ru 0.00258 -0.00135 0.02153 67 Ru 0.00199 0.04631 -0.03166 68 Ru 0.00092 0.03501 -0.02338 69 O -0.00934 -0.01685 0.03278 70 Ni 0.00024 -0.01286 0.01739 71 Ni -0.01032 -0.00390 0.00403 72 O -0.08379 -0.12131 0.04351 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O 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 3.197468 -0.002046 20.153871 ( 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 -0.001659 0.027750 23.396664 ( 0.0000, 0.0000, 0.0000) 9 O 3.198447 -0.004234 22.762460 ( 0.0000, 0.0000, 0.0000) 10 O 1.242855 1.544542 21.422036 ( 0.0000, 0.0000, 0.0000) 11 O 5.152134 1.544908 21.421785 ( 0.0000, 0.0000, 0.0000) 12 O 0.000655 -0.029975 25.774210 ( 0.0000, 0.0000, 0.0000) 13 O 4.408456 1.560064 24.737937 ( 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 3.197456 3.099426 20.164648 ( 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 -0.000079 3.075837 23.401348 ( 0.0000, 0.0000, 0.0000) 23 O 3.197942 3.101756 22.592940 ( 0.0000, 0.0000, 0.0000) 24 O 1.235203 4.656248 21.411638 ( 0.0000, 0.0000, 0.0000) 25 O 5.160337 4.655640 21.411215 ( 0.0000, 0.0000, 0.0000) 26 O 0.002811 3.116719 25.807006 ( 0.0000, 0.0000, 0.0000) 27 O 4.437325 4.694633 24.759851 ( 0.0000, 0.0000, 0.0000) 28 O 1.959081 4.695287 24.758296 ( 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 3.197714 6.221636 20.165263 ( 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 -0.002145 6.217130 23.377058 ( 0.0000, 0.0000, 0.0000) 38 O 3.199633 6.220031 22.584402 ( 0.0000, 0.0000, 0.0000) 39 O 1.241451 7.782250 21.425688 ( 0.0000, 0.0000, 0.0000) 40 O 5.153304 7.782471 21.424820 ( 0.0000, 0.0000, 0.0000) 41 O -0.001488 6.223208 25.988223 ( 0.0000, 0.0000, 0.0000) 42 O 4.420353 7.740992 24.708047 ( 0.0000, 0.0000, 0.0000) 43 O 1.973268 7.738777 24.702586 ( 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 -0.000524 0.000932 21.441656 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197278 1.512446 21.458045 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196770 0.001842 24.955845 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000266 1.550113 24.719268 ( 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 -0.000097 3.100056 21.438349 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197952 4.657960 21.413585 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000535 4.724416 24.761175 ( 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 -0.000352 6.219872 21.417482 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197547 7.809986 21.460902 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000265 7.694480 24.742955 ( 0.0000, 0.0000, 0.0000) 69 O 3.187780 -0.039938 26.644654 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197986 6.195151 24.563456 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.198237 3.148003 24.559809 ( 0.0000, 0.0000, 2.8000) 72 O 1.986436 1.557533 24.729553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:17:22 -2.57 +inf -517.623306 3 1 +3.6723 iter: 2 13:18:27 -3.07 -2.92 -518.475306 3 1 +4.0349 iter: 3 13:19:32 -3.28 -2.09 -517.627016 3 1 +3.6012 iter: 4 13:20:37 -3.88 -2.75 -517.577740 3 1 +3.7183 iter: 5 13:21:42 -4.52 -3.18 -517.575027 3 1 +3.7369 iter: 6 13:22:47 -4.71 -3.16 -517.573940 3 1 +3.7596 iter: 7 13:23:52 -4.85 -3.25 -517.574770 3 1 +3.7093 iter: 8 13:24:57 -5.26 -3.52 -517.575889 2 1 +3.6861 iter: 9 13:26:01 -5.50 -3.41 -517.572110 2 1 +3.7263 iter: 10 13:27:06 -5.10 -3.44 -517.573370 2 1 +3.7117 iter: 11 13:28:11 -5.08 -3.78 -517.572288 3 1 +3.6994 iter: 12 13:29:16 -5.67 -3.88 -517.572226 2 1 +3.7046 iter: 13 13:30:21 -5.91 -4.09 -517.571859 2 1 +3.7060 iter: 14 13:31:26 -6.34 -4.14 -517.572571 2 1 +3.7006 iter: 15 13:32:30 -6.53 -4.05 -517.571646 2 1 +3.7114 iter: 16 13:33:35 -6.83 -4.01 -517.572063 2 1 +3.7099 iter: 17 13:34:41 -7.08 -4.24 -517.572139 2 1 +3.7079 iter: 18 13:35:46 -6.98 -4.33 -517.572188 2 1 +3.7121 iter: 19 13:36:51 -6.93 -4.18 -517.572216 2 1 +3.7104 iter: 20 13:37:55 -6.88 -4.32 -517.572729 2 1 +3.7071 iter: 21 13:39:00 -7.10 -4.51 -517.572454 2 1 +3.7088 iter: 22 13:40:05 -7.16 -4.48 -517.572716 2 1 +3.7070 iter: 23 13:41:10 -7.09 -4.71 -517.572897 2 1 +3.7042 iter: 24 13:42:15 -7.37 -4.50 -517.572805 2 1 +3.7053 iter: 25 13:43:20 -7.53 -4.74 -517.572870 2 1 +3.7036 Converged after 25 iterations. Dipole moment: (-60.107313, -44.629942, -0.272174) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.703524) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001639) 1 O ( 0.000000, 0.000000, 0.025845) 2 O ( 0.000000, 0.000000, -0.010570) 3 O ( 0.000000, 0.000000, -0.010568) 4 O ( 0.000000, 0.000000, -0.017414) 5 O ( 0.000000, 0.000000, 0.001425) 6 O ( 0.000000, 0.000000, -0.000867) 7 O ( 0.000000, 0.000000, -0.000874) 8 O ( 0.000000, 0.000000, -0.002434) 9 O ( 0.000000, 0.000000, -0.009002) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, -0.000039) 12 O ( 0.000000, 0.000000, 0.042872) 13 O ( 0.000000, 0.000000, 0.035608) 14 O ( 0.000000, 0.000000, -0.000824) 15 O ( 0.000000, 0.000000, 0.024473) 16 O ( 0.000000, 0.000000, -0.010405) 17 O ( 0.000000, 0.000000, -0.010405) 18 O ( 0.000000, 0.000000, -0.004698) 19 O ( 0.000000, 0.000000, 0.000260) 20 O ( 0.000000, 0.000000, -0.000993) 21 O ( 0.000000, 0.000000, -0.000990) 22 O ( 0.000000, 0.000000, 0.007816) 23 O ( 0.000000, 0.000000, 0.066979) 24 O ( 0.000000, 0.000000, -0.000438) 25 O ( 0.000000, 0.000000, -0.000471) 26 O ( 0.000000, 0.000000, -0.027084) 27 O ( 0.000000, 0.000000, 0.036007) 28 O ( 0.000000, 0.000000, 0.035878) 29 O ( 0.000000, 0.000000, -0.001398) 30 O ( 0.000000, 0.000000, 0.024646) 31 O ( 0.000000, 0.000000, -0.010938) 32 O ( 0.000000, 0.000000, -0.010937) 33 O ( 0.000000, 0.000000, -0.005311) 34 O ( 0.000000, 0.000000, 0.001469) 35 O ( 0.000000, 0.000000, -0.000753) 36 O ( 0.000000, 0.000000, -0.000759) 37 O ( 0.000000, 0.000000, -0.008095) 38 O ( 0.000000, 0.000000, 0.062034) 39 O ( 0.000000, 0.000000, 0.000314) 40 O ( 0.000000, 0.000000, 0.000299) 41 O ( 0.000000, 0.000000, -0.023533) 42 O ( 0.000000, 0.000000, 0.020816) 43 O ( 0.000000, 0.000000, 0.020978) 44 O ( 0.000000, 0.000000, 0.140712) 45 O ( 0.000000, 0.000000, 0.139937) 46 O ( 0.000000, 0.000000, 0.141346) 47 Ru ( 0.000000, 0.000000, -0.162145) 48 Ru ( 0.000000, 0.000000, 0.574927) 49 Ru ( 0.000000, 0.000000, -0.081415) 50 Ru ( 0.000000, 0.000000, 0.043134) 51 Ru ( 0.000000, 0.000000, -0.021131) 52 Ru ( 0.000000, 0.000000, -0.070708) 53 Ru ( 0.000000, 0.000000, -0.003193) 54 Ru ( 0.000000, 0.000000, 0.154637) 55 Ru ( 0.000000, 0.000000, -0.154878) 56 Ru ( 0.000000, 0.000000, 0.576505) 57 Ru ( 0.000000, 0.000000, -0.074826) 58 Ru ( 0.000000, 0.000000, 0.023672) 59 Ru ( 0.000000, 0.000000, -0.005971) 60 Ru ( 0.000000, 0.000000, -0.039648) 61 Ru ( 0.000000, 0.000000, -0.411433) 62 Ru ( 0.000000, 0.000000, -0.161505) 63 Ru ( 0.000000, 0.000000, 0.580973) 64 Ru ( 0.000000, 0.000000, -0.072885) 65 Ru ( 0.000000, 0.000000, 0.029162) 66 Ru ( 0.000000, 0.000000, 0.048486) 67 Ru ( 0.000000, 0.000000, -0.078251) 68 Ru ( 0.000000, 0.000000, 0.003105) 69 O ( 0.000000, 0.000000, -0.012223) 70 Ni ( 0.000000, 0.000000, 0.892486) 71 Ni ( 0.000000, 0.000000, 1.130709) 72 O ( 0.000000, 0.000000, 0.035347) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.159822 Potential: -536.192177 External: +0.000000 XC: -382.211827 Entropy (-ST): -1.628017 Local: +23.485320 -------------------------- Free energy: -518.386879 Extrapolated: -517.572870 Dipole-layer corrected work functions: 5.646580, 6.472333 eV Spin contamination: 1.786413 electrons Fermi level: -6.05946 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20397 0.26975 -6.01083 0.12693 0 338 -6.16758 0.24891 -6.00567 0.12290 0 339 -6.09875 0.19900 -5.92851 0.07086 0 340 -6.07691 0.18118 -5.92743 0.07026 1 337 -6.20953 0.27256 -6.06472 0.17105 1 338 -6.18563 0.25978 -5.97600 0.10089 1 339 -6.16394 0.24660 -5.93237 0.07304 1 340 -6.11684 0.21322 -5.90616 0.05919 No gap Forces in eV/Ang: 0 O -0.00002 -0.00676 -0.30735 1 O 0.00008 0.00527 0.43961 2 O -0.46894 -0.00376 -0.66566 3 O 0.46894 -0.00376 -0.66565 4 O 0.00091 0.00027 -0.04557 5 O -0.00001 -0.00411 0.47913 6 O -0.01250 0.00789 -0.06940 7 O 0.01218 0.00786 -0.06977 8 O 0.00247 -0.01099 -0.00353 9 O 0.00189 0.00051 -0.02642 10 O -0.00563 -0.00668 -0.00856 11 O 0.00607 -0.00799 -0.00979 12 O -0.00098 -0.00655 0.02299 13 O -0.02177 -0.05319 0.00041 14 O -0.00008 0.01325 -0.32128 15 O -0.00001 0.01580 0.41239 16 O -0.46977 0.00040 -0.66483 17 O 0.46982 0.00036 -0.66481 18 O 0.00033 -0.01234 -0.03424 19 O 0.00075 -0.06308 0.46304 20 O -0.07024 0.00078 -0.03582 21 O 0.07005 0.00098 -0.03625 22 O -0.00210 -0.02906 -0.01133 23 O -0.00061 -0.02437 -0.06980 24 O -0.01066 -0.00364 -0.00125 25 O 0.01005 -0.00023 -0.00189 26 O -0.00087 -0.03841 0.05900 27 O 0.00873 -0.00137 -0.12210 28 O -0.01699 -0.00461 -0.11720 29 O -0.00009 -0.00914 -0.33082 30 O -0.00001 -0.01479 0.40857 31 O -0.46929 0.00321 -0.66691 32 O 0.46930 0.00324 -0.66692 33 O -0.00074 0.02261 -0.03111 34 O 0.00071 0.05208 0.41540 35 O -0.01712 -0.01296 -0.06645 36 O 0.01706 -0.01328 -0.06652 37 O 0.00278 0.05363 0.01390 38 O -0.01155 0.01771 -0.05726 39 O -0.00686 0.00256 -0.01404 40 O 0.01026 0.00165 -0.01441 41 O 0.01337 0.03854 0.07771 42 O -0.00739 0.02849 0.00226 43 O 0.00799 0.02379 0.00798 44 O 0.00001 0.00021 1.52467 45 O -0.00003 -0.00165 1.52112 46 O 0.00004 0.00376 1.51738 47 Ru 0.00000 -0.00230 1.63293 48 Ru -0.00001 0.01606 -2.46052 49 Ru 0.00007 -0.00829 0.16873 50 Ru 0.00059 0.01564 -0.28595 51 Ru 0.00244 -0.00090 -0.01084 52 Ru 0.00172 0.04715 0.06659 53 Ru -0.00048 -0.04761 0.02922 54 Ru -0.00541 0.02475 -0.00468 55 Ru -0.00001 0.00349 1.64319 56 Ru -0.00004 0.00287 -2.44234 57 Ru -0.00003 -0.07889 0.29703 58 Ru 0.00015 -0.04890 -0.32404 59 Ru 0.00147 -0.00700 0.04372 60 Ru -0.00269 0.02607 0.07230 61 Ru -0.00184 0.03630 0.05742 62 Ru 0.00000 -0.00124 1.64151 63 Ru -0.00010 -0.02048 -2.46412 64 Ru -0.00019 0.06063 0.32097 65 Ru 0.00005 0.03780 -0.31776 66 Ru 0.00147 -0.00813 0.02684 67 Ru -0.00060 -0.03202 0.05631 68 Ru 0.00003 -0.01406 -0.03780 69 O -0.00891 -0.01888 0.02284 70 Ni -0.00047 0.06811 -0.02454 71 Ni -0.00499 -0.00382 -0.01405 72 O 0.02270 -0.02360 0.01507 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O 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 3.197489 -0.002256 20.152891 ( 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 -0.001574 0.027491 23.396642 ( 0.0000, 0.0000, 0.0000) 9 O 3.198494 -0.004185 22.762680 ( 0.0000, 0.0000, 0.0000) 10 O 1.242968 1.544451 21.421872 ( 0.0000, 0.0000, 0.0000) 11 O 5.152062 1.544774 21.421567 ( 0.0000, 0.0000, 0.0000) 12 O 0.000635 -0.029980 25.774321 ( 0.0000, 0.0000, 0.0000) 13 O 4.408971 1.557902 24.738117 ( 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 3.197453 3.099548 20.164267 ( 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 -0.000134 3.075148 23.401271 ( 0.0000, 0.0000, 0.0000) 23 O 3.197931 3.101988 22.592798 ( 0.0000, 0.0000, 0.0000) 24 O 1.235067 4.656104 21.411623 ( 0.0000, 0.0000, 0.0000) 25 O 5.160447 4.655604 21.411156 ( 0.0000, 0.0000, 0.0000) 26 O 0.002788 3.116248 25.808380 ( 0.0000, 0.0000, 0.0000) 27 O 4.440360 4.695440 24.756624 ( 0.0000, 0.0000, 0.0000) 28 O 1.955912 4.695992 24.755199 ( 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 3.197690 6.222110 20.165099 ( 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 -0.002076 6.218483 23.377388 ( 0.0000, 0.0000, 0.0000) 38 O 3.199238 6.220049 22.583722 ( 0.0000, 0.0000, 0.0000) 39 O 1.241554 7.782234 21.425279 ( 0.0000, 0.0000, 0.0000) 40 O 5.153272 7.782411 21.424362 ( 0.0000, 0.0000, 0.0000) 41 O -0.000992 6.223715 25.989802 ( 0.0000, 0.0000, 0.0000) 42 O 4.421024 7.742118 24.708025 ( 0.0000, 0.0000, 0.0000) 43 O 1.972692 7.739825 24.702823 ( 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 -0.000456 0.000813 21.441620 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197337 1.512760 21.458088 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196688 0.001559 24.956744 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000116 1.549634 24.719118 ( 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 -0.000096 3.099866 21.439289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197909 4.658251 21.413814 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000443 4.725376 24.763588 ( 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 -0.000299 6.219743 21.418108 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197561 7.810162 21.461201 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000251 7.694784 24.742164 ( 0.0000, 0.0000, 0.0000) 69 O 3.187543 -0.040399 26.645024 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197980 6.195982 24.563273 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.198045 3.147869 24.559613 ( 0.0000, 0.0000, 2.8000) 72 O 1.985819 1.555851 24.730254 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:45:41 -3.55 +inf -517.890006 3 1 +3.9971 iter: 2 13:46:46 -1.95 -2.32 -555.019876 4 1 +3.6483 iter: 3 13:47:51 -2.09 -1.36 -517.658469 3 1 +2.6187 iter: 4 13:48:56 -2.73 -2.37 -517.567301 3 1 +3.3140 iter: 5 13:50:01 -3.23 -2.89 -517.585767 3 1 +3.4899 iter: 6 13:51:06 -3.63 -3.00 -517.575233 3 1 +3.6275 iter: 7 13:52:11 -3.97 -3.52 -517.573286 3 1 +3.6995 iter: 8 13:53:16 -4.58 -3.61 -517.582589 3 1 +3.6750 iter: 9 13:54:21 -5.11 -3.34 -517.577322 3 1 +3.6876 iter: 10 13:55:26 -5.46 -3.70 -517.576231 2 1 +3.6977 iter: 11 13:56:31 -5.84 -3.89 -517.576362 2 1 +3.7003 iter: 12 13:57:36 -5.94 -3.90 -517.575206 2 1 +3.7134 iter: 13 13:58:41 -6.21 -4.16 -517.575188 2 1 +3.7094 iter: 14 13:59:46 -6.65 -4.37 -517.575216 2 1 +3.7118 iter: 15 14:00:51 -6.96 -4.52 -517.575297 2 1 +3.7123 iter: 16 14:01:56 -7.26 -4.59 -517.575350 2 1 +3.7119 iter: 17 14:03:00 -7.44 -4.66 -517.575206 2 1 +3.7142 Converged after 17 iterations. Dipole moment: (-60.133408, -44.530797, -0.270733) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.707460) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001791) 1 O ( 0.000000, 0.000000, 0.025923) 2 O ( 0.000000, 0.000000, -0.010706) 3 O ( 0.000000, 0.000000, -0.010703) 4 O ( 0.000000, 0.000000, -0.017803) 5 O ( 0.000000, 0.000000, 0.001480) 6 O ( 0.000000, 0.000000, -0.000858) 7 O ( 0.000000, 0.000000, -0.000864) 8 O ( 0.000000, 0.000000, -0.002473) 9 O ( 0.000000, 0.000000, -0.009524) 10 O ( 0.000000, 0.000000, -0.000049) 11 O ( 0.000000, 0.000000, -0.000089) 12 O ( 0.000000, 0.000000, 0.043090) 13 O ( 0.000000, 0.000000, 0.035946) 14 O ( 0.000000, 0.000000, -0.000903) 15 O ( 0.000000, 0.000000, 0.024465) 16 O ( 0.000000, 0.000000, -0.010467) 17 O ( 0.000000, 0.000000, -0.010467) 18 O ( 0.000000, 0.000000, -0.004744) 19 O ( 0.000000, 0.000000, 0.000339) 20 O ( 0.000000, 0.000000, -0.000990) 21 O ( 0.000000, 0.000000, -0.000987) 22 O ( 0.000000, 0.000000, 0.007788) 23 O ( 0.000000, 0.000000, 0.067258) 24 O ( 0.000000, 0.000000, -0.000442) 25 O ( 0.000000, 0.000000, -0.000473) 26 O ( 0.000000, 0.000000, -0.026424) 27 O ( 0.000000, 0.000000, 0.036770) 28 O ( 0.000000, 0.000000, 0.036686) 29 O ( 0.000000, 0.000000, -0.001492) 30 O ( 0.000000, 0.000000, 0.024633) 31 O ( 0.000000, 0.000000, -0.011080) 32 O ( 0.000000, 0.000000, -0.011080) 33 O ( 0.000000, 0.000000, -0.005383) 34 O ( 0.000000, 0.000000, 0.001552) 35 O ( 0.000000, 0.000000, -0.000742) 36 O ( 0.000000, 0.000000, -0.000747) 37 O ( 0.000000, 0.000000, -0.008258) 38 O ( 0.000000, 0.000000, 0.061967) 39 O ( 0.000000, 0.000000, 0.000290) 40 O ( 0.000000, 0.000000, 0.000274) 41 O ( 0.000000, 0.000000, -0.023460) 42 O ( 0.000000, 0.000000, 0.020793) 43 O ( 0.000000, 0.000000, 0.020963) 44 O ( 0.000000, 0.000000, 0.139369) 45 O ( 0.000000, 0.000000, 0.138462) 46 O ( 0.000000, 0.000000, 0.139859) 47 Ru ( 0.000000, 0.000000, -0.166451) 48 Ru ( 0.000000, 0.000000, 0.572063) 49 Ru ( 0.000000, 0.000000, -0.080594) 50 Ru ( 0.000000, 0.000000, 0.044055) 51 Ru ( 0.000000, 0.000000, -0.022111) 52 Ru ( 0.000000, 0.000000, -0.073293) 53 Ru ( 0.000000, 0.000000, -0.002164) 54 Ru ( 0.000000, 0.000000, 0.159750) 55 Ru ( 0.000000, 0.000000, -0.156228) 56 Ru ( 0.000000, 0.000000, 0.571718) 57 Ru ( 0.000000, 0.000000, -0.074687) 58 Ru ( 0.000000, 0.000000, 0.024010) 59 Ru ( 0.000000, 0.000000, -0.007882) 60 Ru ( 0.000000, 0.000000, -0.038583) 61 Ru ( 0.000000, 0.000000, -0.415622) 62 Ru ( 0.000000, 0.000000, -0.162891) 63 Ru ( 0.000000, 0.000000, 0.577830) 64 Ru ( 0.000000, 0.000000, -0.072539) 65 Ru ( 0.000000, 0.000000, 0.029367) 66 Ru ( 0.000000, 0.000000, 0.049656) 67 Ru ( 0.000000, 0.000000, -0.083389) 68 Ru ( 0.000000, 0.000000, -0.000123) 69 O ( 0.000000, 0.000000, -0.010915) 70 Ni ( 0.000000, 0.000000, 0.902713) 71 Ni ( 0.000000, 0.000000, 1.143554) 72 O ( 0.000000, 0.000000, 0.035747) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.306940 Potential: -536.309098 External: +0.000000 XC: -382.245118 Entropy (-ST): -1.627194 Local: +23.485667 -------------------------- Free energy: -518.388803 Extrapolated: -517.575206 Dipole-layer corrected work functions: 5.648123, 6.469503 eV Spin contamination: 1.806054 electrons Fermi level: -6.05881 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20107 0.26858 -6.00964 0.12649 0 338 -6.16692 0.24890 -6.00584 0.12353 0 339 -6.10230 0.20235 -5.92703 0.07039 0 340 -6.07738 0.18209 -5.92653 0.07011 1 337 -6.20871 0.27247 -6.06407 0.17105 1 338 -6.18766 0.26129 -5.97524 0.10081 1 339 -6.16408 0.24709 -5.93055 0.07237 1 340 -6.11686 0.21373 -5.90217 0.05757 No gap Forces in eV/Ang: 0 O -0.00000 -0.00719 -0.30840 1 O 0.00009 0.00540 0.43851 2 O -0.47023 -0.00380 -0.66568 3 O 0.47024 -0.00380 -0.66566 4 O 0.00078 0.00429 -0.02300 5 O 0.00021 -0.00334 0.47564 6 O -0.01262 0.00852 -0.07108 7 O 0.01232 0.00844 -0.07141 8 O 0.00304 -0.01038 -0.00339 9 O 0.00120 -0.00219 -0.02930 10 O -0.00452 -0.00545 -0.00689 11 O 0.00519 -0.00616 -0.00782 12 O -0.00143 -0.00635 0.02121 13 O -0.02808 -0.04663 0.00524 14 O -0.00006 0.01337 -0.32327 15 O 0.00002 0.01607 0.41106 16 O -0.47094 0.00036 -0.66482 17 O 0.47098 0.00033 -0.66479 18 O 0.00053 -0.00586 -0.01885 19 O 0.00070 -0.06462 0.46418 20 O -0.07029 0.00124 -0.03676 21 O 0.07008 0.00146 -0.03719 22 O -0.00269 -0.04183 -0.00897 23 O -0.00052 -0.02074 -0.05268 24 O -0.00977 -0.00315 0.00067 25 O 0.00865 0.00034 0.00093 26 O -0.00248 -0.03039 0.05303 27 O 0.00439 -0.00118 -0.11895 28 O -0.00802 -0.00398 -0.11417 29 O -0.00008 -0.00890 -0.33266 30 O -0.00001 -0.01515 0.40744 31 O -0.47056 0.00327 -0.66696 32 O 0.47057 0.00330 -0.66696 33 O -0.00064 0.01553 -0.02187 34 O 0.00099 0.05218 0.41680 35 O -0.01678 -0.01378 -0.06974 36 O 0.01668 -0.01405 -0.06976 37 O 0.00311 0.06239 0.00848 38 O -0.00848 0.02137 -0.03755 39 O -0.00647 0.00343 -0.01212 40 O 0.00925 0.00163 -0.01135 41 O 0.00959 0.03154 0.07862 42 O -0.01602 0.02437 0.00983 43 O 0.01721 0.02106 0.01450 44 O 0.00002 0.00023 1.52159 45 O -0.00003 -0.00181 1.51800 46 O 0.00003 0.00390 1.51435 47 Ru 0.00000 -0.00233 1.63547 48 Ru -0.00003 0.01648 -2.46672 49 Ru -0.00003 -0.00854 0.15896 50 Ru 0.00052 0.01769 -0.28872 51 Ru 0.00179 0.00063 -0.02026 52 Ru 0.00104 0.03447 0.05113 53 Ru 0.00084 -0.04628 0.00342 54 Ru -0.00317 0.04557 0.00065 55 Ru -0.00001 0.00368 1.64615 56 Ru -0.00004 0.00277 -2.44759 57 Ru -0.00011 -0.07952 0.29060 58 Ru 0.00010 -0.04960 -0.32640 59 Ru 0.00135 -0.00388 0.02151 60 Ru -0.00202 0.01687 0.04535 61 Ru -0.00161 0.02335 0.03007 62 Ru 0.00001 -0.00143 1.64448 63 Ru -0.00008 -0.02085 -2.46997 64 Ru -0.00015 0.06158 0.31517 65 Ru 0.00002 0.03610 -0.32123 66 Ru 0.00028 -0.00818 0.01018 67 Ru -0.00042 -0.02278 0.03359 68 Ru -0.00081 -0.01896 -0.02823 69 O -0.00939 -0.02430 0.05067 70 Ni -0.00095 0.06052 -0.03062 71 Ni -0.00303 -0.00808 -0.01747 72 O 0.02798 -0.02130 0.01859 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O 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 3.197640 -0.003328 20.147539 ( 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 -0.000907 0.025618 23.396459 ( 0.0000, 0.0000, 0.0000) 9 O 3.198777 -0.004082 22.763520 ( 0.0000, 0.0000, 0.0000) 10 O 1.243749 1.543838 21.420775 ( 0.0000, 0.0000, 0.0000) 11 O 5.151591 1.543899 21.420112 ( 0.0000, 0.0000, 0.0000) 12 O 0.000447 -0.030093 25.775244 ( 0.0000, 0.0000, 0.0000) 13 O 4.411576 1.542978 24.739758 ( 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 3.197458 3.100763 20.162507 ( 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 -0.000590 3.068906 23.400777 ( 0.0000, 0.0000, 0.0000) 23 O 3.197859 3.103503 22.592285 ( 0.0000, 0.0000, 0.0000) 24 O 1.234060 4.655108 21.411676 ( 0.0000, 0.0000, 0.0000) 25 O 5.161226 4.655407 21.410982 ( 0.0000, 0.0000, 0.0000) 26 O 0.002474 3.113155 25.818116 ( 0.0000, 0.0000, 0.0000) 27 O 4.460703 4.700908 24.733039 ( 0.0000, 0.0000, 0.0000) 28 O 1.934932 4.700760 24.732571 ( 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 3.197521 6.225053 20.164323 ( 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 -0.001540 6.229277 23.379360 ( 0.0000, 0.0000, 0.0000) 38 O 3.196651 6.220769 22.579981 ( 0.0000, 0.0000, 0.0000) 39 O 1.242175 7.782237 21.422455 ( 0.0000, 0.0000, 0.0000) 40 O 5.153124 7.782026 21.421300 ( 0.0000, 0.0000, 0.0000) 41 O 0.002249 6.227137 26.001817 ( 0.0000, 0.0000, 0.0000) 42 O 4.424718 7.749844 24.708570 ( 0.0000, 0.0000, 0.0000) 43 O 1.969709 7.747072 24.705123 ( 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 -0.000017 0.000120 21.440372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197703 1.514469 21.457998 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196234 -0.000971 24.961194 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000792 1.548503 24.718498 ( 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 -0.000077 3.098739 21.444401 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197629 4.659823 21.414086 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000190 4.731359 24.778493 ( 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 -0.000024 6.218732 21.421315 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197660 7.811709 21.462057 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000226 7.696247 24.737056 ( 0.0000, 0.0000, 0.0000) 69 O 3.185753 -0.044302 26.650214 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197888 6.202023 24.561104 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.196835 3.146514 24.557750 ( 0.0000, 0.0000, 2.8000) 72 O 1.982449 1.544276 24.735555 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:05:21 -2.09 +inf -517.895901 3 1 +3.2728 iter: 2 14:06:25 -2.08 -2.37 -544.238753 2 1 +1.3405 iter: 3 14:07:30 -2.19 -1.41 -517.544215 3 1 +3.2049 iter: 4 14:08:35 -2.92 -2.67 -517.586739 3 1 +3.5532 iter: 5 14:09:40 -3.43 -2.92 -517.589676 3 1 +3.7227 iter: 6 14:10:45 -3.79 -3.16 -517.586691 3 1 +3.7758 iter: 7 14:11:50 -4.10 -3.15 -517.585894 3 1 +3.7581 iter: 8 14:12:55 -4.70 -3.32 -517.584794 3 1 +3.7891 iter: 9 14:14:00 -4.85 -3.43 -517.585070 2 1 +3.7810 iter: 10 14:15:04 -4.65 -3.44 -517.588268 3 1 +3.7649 iter: 11 14:16:09 -4.64 -3.33 -517.584945 3 1 +3.8469 iter: 12 14:17:14 -4.83 -3.19 -517.584227 2 1 +3.7985 iter: 13 14:18:18 -5.50 -3.64 -517.582727 2 1 +3.8050 iter: 14 14:19:23 -5.95 -4.00 -517.582311 2 1 +3.8146 iter: 15 14:20:28 -6.18 -3.85 -517.582711 2 1 +3.8149 iter: 16 14:21:33 -6.35 -4.05 -517.583086 2 1 +3.8185 iter: 17 14:22:38 -6.43 -4.06 -517.582984 2 1 +3.8207 iter: 18 14:23:43 -6.13 -4.10 -517.583533 2 1 +3.8224 iter: 19 14:24:48 -6.34 -4.44 -517.583545 2 1 +3.8285 iter: 20 14:25:52 -6.51 -4.23 -517.584116 2 1 +3.8223 iter: 21 14:26:57 -7.18 -4.31 -517.583745 2 1 +3.8246 iter: 22 14:28:02 -7.45 -4.66 -517.583971 2 1 +3.8253 Converged after 22 iterations. Dipole moment: (-60.290468, -43.750628, -0.270754) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.814158) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001793) 1 O ( 0.000000, 0.000000, 0.026120) 2 O ( 0.000000, 0.000000, -0.010907) 3 O ( 0.000000, 0.000000, -0.010908) 4 O ( 0.000000, 0.000000, -0.019254) 5 O ( 0.000000, 0.000000, 0.001387) 6 O ( 0.000000, 0.000000, -0.000787) 7 O ( 0.000000, 0.000000, -0.000785) 8 O ( 0.000000, 0.000000, -0.001758) 9 O ( 0.000000, 0.000000, -0.010761) 10 O ( 0.000000, 0.000000, -0.000152) 11 O ( 0.000000, 0.000000, -0.000177) 12 O ( 0.000000, 0.000000, 0.045422) 13 O ( 0.000000, 0.000000, 0.037910) 14 O ( 0.000000, 0.000000, -0.000860) 15 O ( 0.000000, 0.000000, 0.024437) 16 O ( 0.000000, 0.000000, -0.010598) 17 O ( 0.000000, 0.000000, -0.010601) 18 O ( 0.000000, 0.000000, -0.005023) 19 O ( 0.000000, 0.000000, 0.000398) 20 O ( 0.000000, 0.000000, -0.000958) 21 O ( 0.000000, 0.000000, -0.000960) 22 O ( 0.000000, 0.000000, 0.008612) 23 O ( 0.000000, 0.000000, 0.068716) 24 O ( 0.000000, 0.000000, -0.000478) 25 O ( 0.000000, 0.000000, -0.000493) 26 O ( 0.000000, 0.000000, -0.023543) 27 O ( 0.000000, 0.000000, 0.040907) 28 O ( 0.000000, 0.000000, 0.041257) 29 O ( 0.000000, 0.000000, -0.001500) 30 O ( 0.000000, 0.000000, 0.024567) 31 O ( 0.000000, 0.000000, -0.011288) 32 O ( 0.000000, 0.000000, -0.011289) 33 O ( 0.000000, 0.000000, -0.005607) 34 O ( 0.000000, 0.000000, 0.001609) 35 O ( 0.000000, 0.000000, -0.000647) 36 O ( 0.000000, 0.000000, -0.000645) 37 O ( 0.000000, 0.000000, -0.007453) 38 O ( 0.000000, 0.000000, 0.062153) 39 O ( 0.000000, 0.000000, 0.000242) 40 O ( 0.000000, 0.000000, 0.000216) 41 O ( 0.000000, 0.000000, -0.022122) 42 O ( 0.000000, 0.000000, 0.022201) 43 O ( 0.000000, 0.000000, 0.022467) 44 O ( 0.000000, 0.000000, 0.139963) 45 O ( 0.000000, 0.000000, 0.139050) 46 O ( 0.000000, 0.000000, 0.140397) 47 Ru ( 0.000000, 0.000000, -0.170862) 48 Ru ( 0.000000, 0.000000, 0.574498) 49 Ru ( 0.000000, 0.000000, -0.079388) 50 Ru ( 0.000000, 0.000000, 0.045151) 51 Ru ( 0.000000, 0.000000, -0.022128) 52 Ru ( 0.000000, 0.000000, -0.078346) 53 Ru ( 0.000000, 0.000000, -0.000077) 54 Ru ( 0.000000, 0.000000, 0.162466) 55 Ru ( 0.000000, 0.000000, -0.157881) 56 Ru ( 0.000000, 0.000000, 0.571679) 57 Ru ( 0.000000, 0.000000, -0.075479) 58 Ru ( 0.000000, 0.000000, 0.025540) 59 Ru ( 0.000000, 0.000000, -0.011129) 60 Ru ( 0.000000, 0.000000, -0.035645) 61 Ru ( 0.000000, 0.000000, -0.406091) 62 Ru ( 0.000000, 0.000000, -0.164340) 63 Ru ( 0.000000, 0.000000, 0.579320) 64 Ru ( 0.000000, 0.000000, -0.072884) 65 Ru ( 0.000000, 0.000000, 0.029352) 66 Ru ( 0.000000, 0.000000, 0.049175) 67 Ru ( 0.000000, 0.000000, -0.095001) 68 Ru ( 0.000000, 0.000000, -0.000039) 69 O ( 0.000000, 0.000000, -0.008541) 70 Ni ( 0.000000, 0.000000, 0.934646) 71 Ni ( 0.000000, 0.000000, 1.188645) 72 O ( 0.000000, 0.000000, 0.038277) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.357688 Potential: -537.206196 External: +0.000000 XC: -382.446373 Entropy (-ST): -1.612727 Local: +23.517274 -------------------------- Free energy: -518.390334 Extrapolated: -517.583971 Dipole-layer corrected work functions: 5.647439, 6.468883 eV Spin contamination: 1.815890 electrons Fermi level: -6.05816 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18350 0.25929 -6.01046 0.12765 0 338 -6.17062 0.25161 -6.00771 0.12550 0 339 -6.13195 0.22551 -5.92715 0.07082 0 340 -6.08121 0.18579 -5.92658 0.07051 1 337 -6.20902 0.27295 -6.06474 0.17214 1 338 -6.19921 0.26795 -5.97392 0.10034 1 339 -6.16557 0.24846 -5.92859 0.07163 1 340 -6.12055 0.21704 -5.86879 0.04361 No gap Forces in eV/Ang: 0 O 0.00001 -0.00863 -0.30872 1 O 0.00006 0.00617 0.43789 2 O -0.46830 -0.00414 -0.66687 3 O 0.46833 -0.00411 -0.66688 4 O -0.00012 0.03208 0.07447 5 O 0.00073 -0.00097 0.46316 6 O -0.00900 0.01099 -0.07298 7 O 0.00895 0.01087 -0.07329 8 O -0.00002 0.01400 -0.00712 9 O -0.00200 0.00001 -0.04601 10 O -0.01074 -0.00412 0.01122 11 O 0.01180 -0.00322 0.01487 12 O -0.00063 -0.01313 -0.02741 13 O -0.06404 0.09834 -0.01692 14 O -0.00000 0.01244 -0.32440 15 O 0.00016 0.01729 0.41079 16 O -0.46835 0.00027 -0.66580 17 O 0.46834 0.00025 -0.66574 18 O 0.00172 0.00262 0.03125 19 O 0.00066 -0.06986 0.49203 20 O -0.06846 0.00363 -0.03751 21 O 0.06819 0.00375 -0.03775 22 O -0.00351 -0.00545 0.01074 23 O 0.00007 -0.04595 -0.04321 24 O 0.00570 0.00746 0.02830 25 O -0.00578 0.00359 0.03206 26 O -0.01170 0.00003 0.00349 27 O -0.24600 -0.01304 -0.06214 28 O 0.24420 -0.00694 -0.06827 29 O -0.00003 -0.00723 -0.33383 30 O -0.00001 -0.01713 0.40681 31 O -0.46865 0.00364 -0.66825 32 O 0.46866 0.00364 -0.66822 33 O -0.00019 -0.01778 0.01049 34 O 0.00181 0.05399 0.44138 35 O -0.01343 -0.01628 -0.07472 36 O 0.01330 -0.01628 -0.07470 37 O 0.00698 0.02289 -0.05616 38 O 0.00918 0.05134 0.04475 39 O -0.01796 -0.00058 0.01660 40 O 0.01781 0.00081 0.02265 41 O -0.00749 0.02885 0.08999 42 O -0.06449 -0.05831 -0.00186 43 O 0.05709 -0.03875 0.00081 44 O 0.00007 -0.00005 1.52401 45 O 0.00000 -0.00145 1.52002 46 O -0.00002 0.00356 1.51693 47 Ru 0.00000 -0.00265 1.63133 48 Ru -0.00013 0.01548 -2.46820 49 Ru -0.00014 -0.01467 0.13517 50 Ru -0.00011 0.03135 -0.27816 51 Ru -0.00176 -0.00278 -0.03019 52 Ru -0.00078 -0.01968 0.00989 53 Ru 0.00458 -0.04352 0.08340 54 Ru 0.00907 0.02803 0.06249 55 Ru 0.00001 0.00315 1.64230 56 Ru 0.00000 0.00281 -2.44578 57 Ru -0.00049 -0.08243 0.28343 58 Ru -0.00012 -0.05517 -0.31268 59 Ru -0.00005 -0.00580 -0.03555 60 Ru -0.00136 -0.00640 -0.02013 61 Ru 0.00646 0.02469 -0.00170 62 Ru 0.00002 -0.00069 1.64078 63 Ru -0.00002 -0.02017 -2.47046 64 Ru 0.00021 0.07344 0.31537 65 Ru -0.00020 0.02755 -0.30880 66 Ru -0.00140 0.00972 -0.02980 67 Ru -0.00106 0.01397 -0.03461 68 Ru 0.00084 0.00602 0.09143 69 O -0.00368 -0.02861 0.01678 70 Ni -0.00387 0.02915 -0.07360 71 Ni 0.00610 -0.04744 -0.04104 72 O 0.04622 0.08923 -0.02376 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O 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 3.197588 -0.002541 20.149966 ( 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 -0.001154 0.026372 23.396431 ( 0.0000, 0.0000, 0.0000) 9 O 3.198662 -0.004154 22.762259 ( 0.0000, 0.0000, 0.0000) 10 O 1.243217 1.543967 21.421218 ( 0.0000, 0.0000, 0.0000) 11 O 5.152003 1.544135 21.420724 ( 0.0000, 0.0000, 0.0000) 12 O 0.000503 -0.030262 25.774988 ( 0.0000, 0.0000, 0.0000) 13 O 4.409412 1.549531 24.738945 ( 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 3.197478 3.100084 20.163075 ( 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 -0.000459 3.070975 23.400887 ( 0.0000, 0.0000, 0.0000) 23 O 3.197882 3.102037 22.591095 ( 0.0000, 0.0000, 0.0000) 24 O 1.234366 4.655552 21.411883 ( 0.0000, 0.0000, 0.0000) 25 O 5.161005 4.655528 21.411319 ( 0.0000, 0.0000, 0.0000) 26 O 0.002490 3.113907 25.814827 ( 0.0000, 0.0000, 0.0000) 27 O 4.449709 4.698294 24.740830 ( 0.0000, 0.0000, 0.0000) 28 O 1.946089 4.698453 24.739978 ( 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 3.197583 6.223934 20.164279 ( 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 -0.001670 6.225719 23.378233 ( 0.0000, 0.0000, 0.0000) 38 O 3.197708 6.221220 22.581206 ( 0.0000, 0.0000, 0.0000) 39 O 1.241625 7.782292 21.423615 ( 0.0000, 0.0000, 0.0000) 40 O 5.153517 7.782238 21.422621 ( 0.0000, 0.0000, 0.0000) 41 O 0.000936 6.226465 25.998593 ( 0.0000, 0.0000, 0.0000) 42 O 4.422322 7.746414 24.708439 ( 0.0000, 0.0000, 0.0000) 43 O 1.971749 7.743927 24.704314 ( 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 -0.000189 0.000404 21.440368 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197557 1.514231 21.459116 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196473 -0.001049 24.960307 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000389 1.549831 24.719234 ( 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 -0.000060 3.099112 21.442382 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197700 4.659449 21.414806 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000112 4.729436 24.772548 ( 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 -0.000144 6.219104 21.419947 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197597 7.810675 21.462124 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000239 7.695361 24.739451 ( 0.0000, 0.0000, 0.0000) 69 O 3.186353 -0.043191 26.648590 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197883 6.200748 24.560951 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197354 3.146617 24.557938 ( 0.0000, 0.0000, 2.8000) 72 O 1.984843 1.549777 24.733311 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:30:22 -2.83 +inf -517.716833 3 1 +3.9850 iter: 2 14:31:27 -2.34 -2.51 -532.461236 3 1 +2.1763 iter: 3 14:32:32 -2.38 -1.55 -517.472624 4 1 +3.1207 iter: 4 14:33:38 -3.15 -2.90 -517.571433 3 1 +3.5768 iter: 5 14:34:43 -3.56 -3.13 -517.588246 3 1 +3.6687 iter: 6 14:35:48 -3.98 -3.16 -517.585938 3 1 +3.7331 iter: 7 14:36:52 -4.37 -3.44 -517.583627 3 1 +3.7577 iter: 8 14:37:58 -4.94 -3.66 -517.585654 2 1 +3.7693 iter: 9 14:39:03 -5.09 -3.68 -517.583967 3 1 +3.7906 iter: 10 14:40:08 -5.31 -3.65 -517.590571 2 1 +3.7455 iter: 11 14:41:13 -5.24 -3.33 -517.584184 3 1 +3.7731 iter: 12 14:42:18 -5.39 -4.02 -517.584814 3 1 +3.7925 iter: 13 14:43:23 -5.85 -3.88 -517.584911 3 1 +3.7861 iter: 14 14:44:28 -6.36 -4.28 -517.585360 2 1 +3.7801 iter: 15 14:45:33 -6.78 -4.14 -517.584991 2 1 +3.7819 iter: 16 14:46:38 -6.78 -4.33 -517.584734 2 1 +3.7896 iter: 17 14:47:43 -6.84 -4.19 -517.585320 2 1 +3.7818 iter: 18 14:48:48 -6.76 -4.29 -517.584873 2 1 +3.7834 iter: 19 14:49:53 -7.31 -4.52 -517.585027 2 1 +3.7838 iter: 20 14:50:59 -7.04 -4.73 -517.585011 2 1 +3.7836 iter: 21 14:52:04 -7.55 -4.70 -517.585063 2 1 +3.7834 Converged after 21 iterations. Dipole moment: (-60.227193, -43.964878, -0.270957) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.786064) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001915) 1 O ( 0.000000, 0.000000, 0.026196) 2 O ( 0.000000, 0.000000, -0.011074) 3 O ( 0.000000, 0.000000, -0.011074) 4 O ( 0.000000, 0.000000, -0.019480) 5 O ( 0.000000, 0.000000, 0.001382) 6 O ( 0.000000, 0.000000, -0.000793) 7 O ( 0.000000, 0.000000, -0.000792) 8 O ( 0.000000, 0.000000, -0.001838) 9 O ( 0.000000, 0.000000, -0.010990) 10 O ( 0.000000, 0.000000, -0.000172) 11 O ( 0.000000, 0.000000, -0.000200) 12 O ( 0.000000, 0.000000, 0.044790) 13 O ( 0.000000, 0.000000, 0.037384) 14 O ( 0.000000, 0.000000, -0.000858) 15 O ( 0.000000, 0.000000, 0.024505) 16 O ( 0.000000, 0.000000, -0.010706) 17 O ( 0.000000, 0.000000, -0.010707) 18 O ( 0.000000, 0.000000, -0.005054) 19 O ( 0.000000, 0.000000, 0.000402) 20 O ( 0.000000, 0.000000, -0.000960) 21 O ( 0.000000, 0.000000, -0.000961) 22 O ( 0.000000, 0.000000, 0.008247) 23 O ( 0.000000, 0.000000, 0.068322) 24 O ( 0.000000, 0.000000, -0.000474) 25 O ( 0.000000, 0.000000, -0.000492) 26 O ( 0.000000, 0.000000, -0.023729) 27 O ( 0.000000, 0.000000, 0.040434) 28 O ( 0.000000, 0.000000, 0.040580) 29 O ( 0.000000, 0.000000, -0.001515) 30 O ( 0.000000, 0.000000, 0.024651) 31 O ( 0.000000, 0.000000, -0.011457) 32 O ( 0.000000, 0.000000, -0.011458) 33 O ( 0.000000, 0.000000, -0.005744) 34 O ( 0.000000, 0.000000, 0.001630) 35 O ( 0.000000, 0.000000, -0.000660) 36 O ( 0.000000, 0.000000, -0.000660) 37 O ( 0.000000, 0.000000, -0.007963) 38 O ( 0.000000, 0.000000, 0.062247) 39 O ( 0.000000, 0.000000, 0.000219) 40 O ( 0.000000, 0.000000, 0.000198) 41 O ( 0.000000, 0.000000, -0.023095) 42 O ( 0.000000, 0.000000, 0.022015) 43 O ( 0.000000, 0.000000, 0.022258) 44 O ( 0.000000, 0.000000, 0.140189) 45 O ( 0.000000, 0.000000, 0.139191) 46 O ( 0.000000, 0.000000, 0.140565) 47 Ru ( 0.000000, 0.000000, -0.174247) 48 Ru ( 0.000000, 0.000000, 0.575966) 49 Ru ( 0.000000, 0.000000, -0.078820) 50 Ru ( 0.000000, 0.000000, 0.045582) 51 Ru ( 0.000000, 0.000000, -0.021071) 52 Ru ( 0.000000, 0.000000, -0.082570) 53 Ru ( 0.000000, 0.000000, -0.000854) 54 Ru ( 0.000000, 0.000000, 0.166035) 55 Ru ( 0.000000, 0.000000, -0.159127) 56 Ru ( 0.000000, 0.000000, 0.572721) 57 Ru ( 0.000000, 0.000000, -0.076144) 58 Ru ( 0.000000, 0.000000, 0.025727) 59 Ru ( 0.000000, 0.000000, -0.012280) 60 Ru ( 0.000000, 0.000000, -0.034629) 61 Ru ( 0.000000, 0.000000, -0.410211) 62 Ru ( 0.000000, 0.000000, -0.165582) 63 Ru ( 0.000000, 0.000000, 0.580662) 64 Ru ( 0.000000, 0.000000, -0.073077) 65 Ru ( 0.000000, 0.000000, 0.029305) 66 Ru ( 0.000000, 0.000000, 0.049781) 67 Ru ( 0.000000, 0.000000, -0.099630) 68 Ru ( 0.000000, 0.000000, -0.000590) 69 O ( 0.000000, 0.000000, -0.008993) 70 Ni ( 0.000000, 0.000000, 0.934837) 71 Ni ( 0.000000, 0.000000, 1.181810) 72 O ( 0.000000, 0.000000, 0.037623) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.740871 Potential: -536.678246 External: +0.000000 XC: -382.344871 Entropy (-ST): -1.617300 Local: +23.505833 -------------------------- Free energy: -518.393713 Extrapolated: -517.585063 Dipole-layer corrected work functions: 5.648277, 6.470337 eV Spin contamination: 1.838532 electrons Fermi level: -6.05931 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19116 0.26298 -6.01104 0.12721 0 338 -6.16989 0.25045 -6.00887 0.12550 0 339 -6.12223 0.21744 -5.92737 0.07031 0 340 -6.08136 0.18497 -5.92704 0.07013 1 337 -6.20971 0.27273 -6.06569 0.17198 1 338 -6.19671 0.26601 -5.97558 0.10070 1 339 -6.16600 0.24800 -5.92923 0.07134 1 340 -6.12025 0.21594 -5.88227 0.04850 No gap Forces in eV/Ang: 0 O 0.00003 -0.00833 -0.30889 1 O 0.00007 0.00553 0.44056 2 O -0.46936 -0.00407 -0.66718 3 O 0.46938 -0.00405 -0.66718 4 O 0.00005 0.01645 0.04368 5 O 0.00063 -0.00146 0.46660 6 O -0.01058 0.00974 -0.07401 7 O 0.01041 0.00960 -0.07426 8 O 0.00207 0.00365 -0.00373 9 O -0.00183 -0.00033 -0.02628 10 O -0.00231 -0.00291 0.00283 11 O 0.00317 -0.00230 0.00422 12 O -0.00070 -0.00480 -0.00648 13 O -0.03626 0.03240 0.00328 14 O -0.00003 0.01282 -0.32459 15 O 0.00008 0.01633 0.41342 16 O -0.46976 0.00030 -0.66632 17 O 0.46976 0.00028 -0.66628 18 O 0.00112 0.00774 0.01921 19 O 0.00069 -0.06726 0.47988 20 O -0.06890 0.00258 -0.03782 21 O 0.06866 0.00272 -0.03815 22 O -0.00340 -0.02122 0.00833 23 O 0.00004 -0.01669 -0.00370 24 O 0.00300 0.00221 0.01416 25 O -0.00381 0.00209 0.01660 26 O -0.00994 0.00222 0.02126 27 O -0.07257 -0.02107 -0.05987 28 O 0.07225 -0.01844 -0.06565 29 O -0.00004 -0.00775 -0.33389 30 O -0.00002 -0.01594 0.40930 31 O -0.46964 0.00356 -0.66849 32 O 0.46965 0.00357 -0.66849 33 O -0.00014 -0.01128 0.00878 34 O 0.00137 0.05134 0.43026 35 O -0.01441 -0.01482 -0.07496 36 O 0.01427 -0.01486 -0.07496 37 O 0.00469 0.04073 -0.01728 38 O 0.00338 0.02871 0.02714 39 O -0.00372 0.00242 0.00055 40 O 0.00375 0.00153 0.00425 41 O -0.00464 0.01425 0.07834 42 O -0.03728 -0.02099 0.01177 43 O 0.03590 -0.01239 0.01590 44 O 0.00005 0.00015 1.52183 45 O -0.00001 -0.00199 1.51803 46 O -0.00000 0.00392 1.51477 47 Ru 0.00001 -0.00254 1.63145 48 Ru -0.00009 0.01620 -2.46886 49 Ru -0.00014 -0.01022 0.15173 50 Ru 0.00013 0.02660 -0.28300 51 Ru 0.00014 -0.00152 -0.01822 52 Ru 0.00018 -0.02009 -0.01044 53 Ru 0.00097 -0.01093 0.03711 54 Ru 0.00328 0.01336 0.03208 55 Ru 0.00000 0.00351 1.64247 56 Ru -0.00001 0.00276 -2.44783 57 Ru -0.00023 -0.08083 0.28928 58 Ru -0.00004 -0.05286 -0.31830 59 Ru -0.00040 -0.00249 -0.01400 60 Ru -0.00064 -0.00371 -0.02533 61 Ru 0.00085 0.02573 0.01779 62 Ru 0.00001 -0.00111 1.64097 63 Ru -0.00005 -0.02057 -2.47118 64 Ru 0.00007 0.06731 0.31392 65 Ru -0.00006 0.03034 -0.31591 66 Ru -0.00096 0.00282 -0.01680 67 Ru -0.00054 0.02070 -0.03002 68 Ru 0.00030 0.00218 0.04079 69 O -0.00806 -0.02687 0.04789 70 Ni -0.00252 0.01446 -0.04490 71 Ni 0.00181 -0.03081 -0.03105 72 O 0.02621 0.03431 0.00129 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O 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 3.197595 -0.002177 20.150522 ( 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 -0.001107 0.026387 23.396329 ( 0.0000, 0.0000, 0.0000) 9 O 3.198640 -0.004161 22.761447 ( 0.0000, 0.0000, 0.0000) 10 O 1.243084 1.543854 21.421224 ( 0.0000, 0.0000, 0.0000) 11 O 5.152150 1.544027 21.420756 ( 0.0000, 0.0000, 0.0000) 12 O 0.000484 -0.030428 25.775024 ( 0.0000, 0.0000, 0.0000) 13 O 4.408397 1.550033 24.738942 ( 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 3.197503 3.100075 20.163154 ( 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 -0.000536 3.070433 23.400937 ( 0.0000, 0.0000, 0.0000) 23 O 3.197878 3.101392 22.590291 ( 0.0000, 0.0000, 0.0000) 24 O 1.234339 4.655587 21.412164 ( 0.0000, 0.0000, 0.0000) 25 O 5.161016 4.655573 21.411647 ( 0.0000, 0.0000, 0.0000) 26 O 0.002299 3.113621 25.815591 ( 0.0000, 0.0000, 0.0000) 27 O 4.447687 4.697762 24.738941 ( 0.0000, 0.0000, 0.0000) 28 O 1.948032 4.697957 24.738011 ( 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 3.197576 6.223873 20.164154 ( 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 -0.001561 6.226773 23.377941 ( 0.0000, 0.0000, 0.0000) 38 O 3.197724 6.221960 22.581279 ( 0.0000, 0.0000, 0.0000) 39 O 1.241446 7.782361 21.423573 ( 0.0000, 0.0000, 0.0000) 40 O 5.153722 7.782292 21.422654 ( 0.0000, 0.0000, 0.0000) 41 O 0.000904 6.227067 26.000610 ( 0.0000, 0.0000, 0.0000) 42 O 4.421421 7.746085 24.708654 ( 0.0000, 0.0000, 0.0000) 43 O 1.972607 7.743735 24.704619 ( 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 -0.000174 0.000378 21.439907 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197568 1.514259 21.459583 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196500 -0.001734 24.961375 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000352 1.550340 24.719851 ( 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 -0.000052 3.099020 21.442397 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197666 4.659599 21.415025 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000132 4.730168 24.773088 ( 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 -0.000155 6.219104 21.419800 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197578 7.810723 21.462053 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000233 7.695253 24.740020 ( 0.0000, 0.0000, 0.0000) 69 O 3.186155 -0.043810 26.649479 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197830 6.201611 24.559845 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197371 3.145993 24.557221 ( 0.0000, 0.0000, 2.8000) 72 O 1.985694 1.550533 24.733336 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:54:25 -3.90 +inf -517.699456 3 1 +3.4762 iter: 2 14:55:30 -2.58 -2.60 -529.388962 3 1 +3.1446 iter: 3 14:56:35 -2.65 -1.55 -517.522661 3 1 +3.7070 iter: 4 14:57:40 -3.25 -3.10 -517.588322 3 1 +3.6815 iter: 5 14:58:45 -3.72 -3.24 -517.590143 3 1 +3.7186 iter: 6 14:59:49 -4.25 -3.45 -517.585935 3 1 +3.7754 iter: 7 15:00:55 -4.81 -3.56 -517.586885 2 1 +3.7950 iter: 8 15:02:00 -5.06 -3.52 -517.586838 2 1 +3.7742 iter: 9 15:03:04 -5.67 -4.05 -517.586325 2 1 +3.7801 iter: 10 15:04:09 -5.90 -3.85 -517.586658 2 1 +3.7782 iter: 11 15:05:14 -6.37 -4.19 -517.586761 2 1 +3.7753 iter: 12 15:06:19 -6.70 -4.31 -517.586734 2 1 +3.7704 iter: 13 15:07:24 -6.85 -4.31 -517.586939 2 1 +3.7696 iter: 14 15:08:29 -6.81 -4.36 -517.586373 2 1 +3.7765 iter: 15 15:09:34 -6.70 -4.16 -517.586842 2 1 +3.7708 iter: 16 15:10:39 -7.13 -4.57 -517.586684 2 1 +3.7707 iter: 17 15:11:44 -7.59 -4.89 -517.586727 2 1 +3.7706 Converged after 17 iterations. Dipole moment: (-60.221568, -43.881387, -0.271579) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.773165) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001978) 1 O ( 0.000000, 0.000000, 0.026041) 2 O ( 0.000000, 0.000000, -0.011207) 3 O ( 0.000000, 0.000000, -0.011208) 4 O ( 0.000000, 0.000000, -0.019303) 5 O ( 0.000000, 0.000000, 0.001384) 6 O ( 0.000000, 0.000000, -0.000811) 7 O ( 0.000000, 0.000000, -0.000811) 8 O ( 0.000000, 0.000000, -0.001721) 9 O ( 0.000000, 0.000000, -0.010916) 10 O ( 0.000000, 0.000000, -0.000183) 11 O ( 0.000000, 0.000000, -0.000211) 12 O ( 0.000000, 0.000000, 0.044512) 13 O ( 0.000000, 0.000000, 0.037377) 14 O ( 0.000000, 0.000000, -0.000883) 15 O ( 0.000000, 0.000000, 0.024364) 16 O ( 0.000000, 0.000000, -0.010806) 17 O ( 0.000000, 0.000000, -0.010807) 18 O ( 0.000000, 0.000000, -0.004975) 19 O ( 0.000000, 0.000000, 0.000429) 20 O ( 0.000000, 0.000000, -0.000967) 21 O ( 0.000000, 0.000000, -0.000968) 22 O ( 0.000000, 0.000000, 0.008293) 23 O ( 0.000000, 0.000000, 0.068149) 24 O ( 0.000000, 0.000000, -0.000462) 25 O ( 0.000000, 0.000000, -0.000480) 26 O ( 0.000000, 0.000000, -0.023533) 27 O ( 0.000000, 0.000000, 0.040422) 28 O ( 0.000000, 0.000000, 0.040513) 29 O ( 0.000000, 0.000000, -0.001542) 30 O ( 0.000000, 0.000000, 0.024518) 31 O ( 0.000000, 0.000000, -0.011592) 32 O ( 0.000000, 0.000000, -0.011593) 33 O ( 0.000000, 0.000000, -0.005686) 34 O ( 0.000000, 0.000000, 0.001687) 35 O ( 0.000000, 0.000000, -0.000679) 36 O ( 0.000000, 0.000000, -0.000679) 37 O ( 0.000000, 0.000000, -0.008150) 38 O ( 0.000000, 0.000000, 0.062286) 39 O ( 0.000000, 0.000000, 0.000222) 40 O ( 0.000000, 0.000000, 0.000203) 41 O ( 0.000000, 0.000000, -0.023457) 42 O ( 0.000000, 0.000000, 0.022153) 43 O ( 0.000000, 0.000000, 0.022380) 44 O ( 0.000000, 0.000000, 0.140570) 45 O ( 0.000000, 0.000000, 0.139550) 46 O ( 0.000000, 0.000000, 0.140946) 47 Ru ( 0.000000, 0.000000, -0.177125) 48 Ru ( 0.000000, 0.000000, 0.577823) 49 Ru ( 0.000000, 0.000000, -0.079162) 50 Ru ( 0.000000, 0.000000, 0.045984) 51 Ru ( 0.000000, 0.000000, -0.020765) 52 Ru ( 0.000000, 0.000000, -0.082507) 53 Ru ( 0.000000, 0.000000, -0.001212) 54 Ru ( 0.000000, 0.000000, 0.167609) 55 Ru ( 0.000000, 0.000000, -0.160828) 56 Ru ( 0.000000, 0.000000, 0.574640) 57 Ru ( 0.000000, 0.000000, -0.076795) 58 Ru ( 0.000000, 0.000000, 0.025894) 59 Ru ( 0.000000, 0.000000, -0.012831) 60 Ru ( 0.000000, 0.000000, -0.033580) 61 Ru ( 0.000000, 0.000000, -0.407755) 62 Ru ( 0.000000, 0.000000, -0.167312) 63 Ru ( 0.000000, 0.000000, 0.582578) 64 Ru ( 0.000000, 0.000000, -0.073562) 65 Ru ( 0.000000, 0.000000, 0.029564) 66 Ru ( 0.000000, 0.000000, 0.049629) 67 Ru ( 0.000000, 0.000000, -0.099139) 68 Ru ( 0.000000, 0.000000, -0.001194) 69 O ( 0.000000, 0.000000, -0.009488) 70 Ni ( 0.000000, 0.000000, 0.929399) 71 Ni ( 0.000000, 0.000000, 1.174606) 72 O ( 0.000000, 0.000000, 0.037600) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.573053 Potential: -536.555312 External: +0.000000 XC: -382.303653 Entropy (-ST): -1.616239 Local: +23.507305 -------------------------- Free energy: -518.394846 Extrapolated: -517.586727 Dipole-layer corrected work functions: 5.646934, 6.470883 eV Spin contamination: 1.844321 electrons Fermi level: -6.05891 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18935 0.26219 -6.01136 0.12777 0 338 -6.16962 0.25053 -6.00857 0.12558 0 339 -6.12161 0.21727 -5.92752 0.07061 0 340 -6.08101 0.18501 -5.92677 0.07020 1 337 -6.20918 0.27266 -6.06590 0.17249 1 338 -6.19659 0.26616 -5.97540 0.10086 1 339 -6.16515 0.24772 -5.92926 0.07158 1 340 -6.11961 0.21576 -5.88161 0.04839 No gap Forces in eV/Ang: 0 O 0.00002 -0.00829 -0.30729 1 O 0.00007 0.00534 0.43788 2 O -0.47003 -0.00408 -0.66585 3 O 0.47005 -0.00407 -0.66584 4 O 0.00022 0.01230 0.03230 5 O 0.00055 -0.00194 0.46412 6 O -0.01097 0.00942 -0.07310 7 O 0.01082 0.00933 -0.07331 8 O 0.00168 0.00489 0.00637 9 O -0.00207 0.00183 -0.01114 10 O 0.00083 -0.00194 0.00126 11 O 0.00009 -0.00201 0.00248 12 O -0.00109 -0.00027 -0.01231 13 O -0.01972 0.01438 0.00689 14 O -0.00003 0.01285 -0.32312 15 O 0.00005 0.01604 0.41152 16 O -0.47048 0.00036 -0.66497 17 O 0.47049 0.00034 -0.66494 18 O 0.00085 0.01000 0.01728 19 O 0.00076 -0.06649 0.48092 20 O -0.06899 0.00244 -0.03780 21 O 0.06876 0.00251 -0.03810 22 O -0.00324 -0.01418 0.01309 23 O -0.00001 -0.00678 0.00423 24 O 0.00400 0.00133 0.01342 25 O -0.00467 0.00136 0.01525 26 O -0.00973 0.01685 0.01693 27 O -0.02346 -0.00906 -0.06479 28 O 0.02363 -0.00707 -0.07227 29 O -0.00004 -0.00803 -0.33243 30 O -0.00002 -0.01579 0.40721 31 O -0.47031 0.00353 -0.66719 32 O 0.47032 0.00354 -0.66719 33 O -0.00019 -0.01032 0.01260 34 O 0.00121 0.05055 0.43049 35 O -0.01528 -0.01409 -0.07278 36 O 0.01515 -0.01411 -0.07284 37 O 0.00476 0.03674 -0.00424 38 O 0.00251 0.02267 0.01452 39 O 0.00174 0.00135 -0.00334 40 O -0.00202 0.00097 -0.00011 41 O -0.00307 -0.00030 0.06657 42 O -0.01867 -0.01205 0.01039 43 O 0.01888 -0.00565 0.01482 44 O 0.00005 0.00010 1.52645 45 O -0.00001 -0.00217 1.52270 46 O -0.00000 0.00403 1.51939 47 Ru 0.00000 -0.00259 1.63377 48 Ru -0.00008 0.01625 -2.46577 49 Ru -0.00010 -0.00936 0.15921 50 Ru 0.00007 0.02714 -0.28222 51 Ru -0.00046 -0.00093 -0.00472 52 Ru 0.00006 -0.02267 -0.02427 53 Ru -0.00046 0.01053 0.02456 54 Ru 0.00207 0.00080 0.02134 55 Ru 0.00000 0.00365 1.64505 56 Ru -0.00000 0.00283 -2.44488 57 Ru -0.00017 -0.08003 0.29367 58 Ru -0.00003 -0.05319 -0.31718 59 Ru -0.00086 0.00099 -0.01032 60 Ru 0.00010 -0.00381 -0.02925 61 Ru -0.00010 0.02474 0.02089 62 Ru 0.00001 -0.00122 1.64352 63 Ru -0.00006 -0.02060 -2.46819 64 Ru 0.00010 0.06681 0.31606 65 Ru -0.00007 0.03027 -0.31508 66 Ru -0.00053 0.00336 -0.01219 67 Ru 0.00012 0.01948 -0.03101 68 Ru 0.00017 0.00003 0.04068 69 O -0.00769 -0.02421 0.04908 70 Ni -0.00219 -0.00935 -0.03483 71 Ni 0.00149 -0.02722 -0.02787 72 O 0.01265 0.01690 0.00356 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197679 -0.000833 20.151547 ( 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 -0.000693 0.026046 23.396192 ( 0.0000, 0.0000, 0.0000) 9 O 3.198597 -0.004040 22.758545 ( 0.0000, 0.0000, 0.0000) 10 O 1.242857 1.543179 21.420942 ( 0.0000, 0.0000, 0.0000) 11 O 5.152558 1.543266 21.420493 ( 0.0000, 0.0000, 0.0000) 12 O 0.000318 -0.031079 25.774894 ( 0.0000, 0.0000, 0.0000) 13 O 4.405095 1.547461 24.739535 ( 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 3.197621 3.100672 20.163278 ( 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 -0.001052 3.066296 23.401402 ( 0.0000, 0.0000, 0.0000) 23 O 3.197839 3.099247 22.586970 ( 0.0000, 0.0000, 0.0000) 24 O 1.234049 4.655444 21.413670 ( 0.0000, 0.0000, 0.0000) 25 O 5.161166 4.655705 21.413294 ( 0.0000, 0.0000, 0.0000) 26 O 0.001222 3.112150 25.821980 ( 0.0000, 0.0000, 0.0000) 27 O 4.445896 4.697632 24.722195 ( 0.0000, 0.0000, 0.0000) 28 O 1.949280 4.697798 24.721059 ( 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 3.197488 6.224368 20.163787 ( 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 -0.000833 6.235016 23.377353 ( 0.0000, 0.0000, 0.0000) 38 O 3.196991 6.225604 22.580481 ( 0.0000, 0.0000, 0.0000) 39 O 1.241019 7.782604 21.422425 ( 0.0000, 0.0000, 0.0000) 40 O 5.154389 7.782373 21.421796 ( 0.0000, 0.0000, 0.0000) 41 O 0.001821 6.230367 26.013813 ( 0.0000, 0.0000, 0.0000) 42 O 4.418975 7.747007 24.709726 ( 0.0000, 0.0000, 0.0000) 43 O 1.975113 7.745220 24.706742 ( 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 -0.000004 0.000006 21.437865 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197730 1.514369 21.460664 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196428 -0.004728 24.967826 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000455 1.551602 24.722539 ( 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 -0.000046 3.098328 21.443959 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197448 4.660622 21.415304 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000017 4.735640 24.780807 ( 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 -0.000103 6.218925 21.420105 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197548 7.811824 21.461355 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000189 7.695390 24.741856 ( 0.0000, 0.0000, 0.0000) 69 O 3.184656 -0.047995 26.655439 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197542 6.206347 24.554072 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197082 3.142448 24.553190 ( 0.0000, 0.0000, 2.8000) 72 O 1.987927 1.550037 24.735116 ( 0.0000, 0.0000, 0.0000) 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 15:14:03 -2.44 +inf -518.045076 4 1 +3.9624 iter: 2 15:15:08 -1.84 -2.28 -562.520288 4 1 +3.5748 iter: 3 15:16:13 -1.91 -1.34 -517.450539 3 1 +3.1887 iter: 4 15:17:18 -2.67 -2.65 -517.604689 2 1 +3.4927 iter: 5 15:18:23 -3.15 -2.91 -517.599738 3 1 +3.7071 iter: 6 15:19:28 -3.66 -3.11 -517.602936 3 1 +3.7055 iter: 7 15:20:33 -3.94 -3.20 -517.594697 3 1 +3.7860 iter: 8 15:21:38 -4.52 -3.29 -517.611021 3 1 +3.7064 iter: 9 15:22:43 -4.83 -3.08 -517.594072 3 1 +3.7576 iter: 10 15:23:48 -5.29 -3.59 -517.595184 2 1 +3.7571 iter: 11 15:24:52 -5.41 -3.58 -517.594405 2 1 +3.7766 iter: 12 15:25:57 -5.61 -3.69 -517.594770 3 1 +3.7558 iter: 13 15:27:02 -5.28 -3.58 -517.592343 2 1 +3.7835 iter: 14 15:28:07 -5.75 -3.74 -517.593855 2 1 +3.7714 iter: 15 15:29:12 -5.80 -3.96 -517.592700 2 1 +3.7858 iter: 16 15:30:17 -6.19 -3.80 -517.593076 2 1 +3.7812 iter: 17 15:31:22 -6.39 -4.11 -517.593044 2 1 +3.7865 iter: 18 15:32:27 -6.51 -3.93 -517.593379 2 1 +3.7753 iter: 19 15:33:31 -6.71 -4.15 -517.593396 2 1 +3.7781 iter: 20 15:34:36 -6.87 -4.36 -517.593519 2 1 +3.7787 iter: 21 15:35:41 -6.80 -4.44 -517.593880 2 1 +3.7750 iter: 22 15:36:46 -7.33 -4.42 -517.593598 2 1 +3.7765 iter: 23 15:37:51 -7.58 -4.64 -517.593628 2 1 +3.7775 Converged after 23 iterations. Dipole moment: (-60.240195, -43.335309, -0.270787) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.775157) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001981) 1 O ( 0.000000, 0.000000, 0.026084) 2 O ( 0.000000, 0.000000, -0.011182) 3 O ( 0.000000, 0.000000, -0.011183) 4 O ( 0.000000, 0.000000, -0.019548) 5 O ( 0.000000, 0.000000, 0.001338) 6 O ( 0.000000, 0.000000, -0.000821) 7 O ( 0.000000, 0.000000, -0.000818) 8 O ( 0.000000, 0.000000, -0.001216) 9 O ( 0.000000, 0.000000, -0.011217) 10 O ( 0.000000, 0.000000, -0.000208) 11 O ( 0.000000, 0.000000, -0.000228) 12 O ( 0.000000, 0.000000, 0.043631) 13 O ( 0.000000, 0.000000, 0.037368) 14 O ( 0.000000, 0.000000, -0.000882) 15 O ( 0.000000, 0.000000, 0.024375) 16 O ( 0.000000, 0.000000, -0.010756) 17 O ( 0.000000, 0.000000, -0.010757) 18 O ( 0.000000, 0.000000, -0.004995) 19 O ( 0.000000, 0.000000, 0.000463) 20 O ( 0.000000, 0.000000, -0.000961) 21 O ( 0.000000, 0.000000, -0.000965) 22 O ( 0.000000, 0.000000, 0.008640) 23 O ( 0.000000, 0.000000, 0.067661) 24 O ( 0.000000, 0.000000, -0.000466) 25 O ( 0.000000, 0.000000, -0.000481) 26 O ( 0.000000, 0.000000, -0.021889) 27 O ( 0.000000, 0.000000, 0.040575) 28 O ( 0.000000, 0.000000, 0.040623) 29 O ( 0.000000, 0.000000, -0.001548) 30 O ( 0.000000, 0.000000, 0.024539) 31 O ( 0.000000, 0.000000, -0.011570) 32 O ( 0.000000, 0.000000, -0.011571) 33 O ( 0.000000, 0.000000, -0.005736) 34 O ( 0.000000, 0.000000, 0.001750) 35 O ( 0.000000, 0.000000, -0.000679) 36 O ( 0.000000, 0.000000, -0.000678) 37 O ( 0.000000, 0.000000, -0.008171) 38 O ( 0.000000, 0.000000, 0.062213) 39 O ( 0.000000, 0.000000, 0.000219) 40 O ( 0.000000, 0.000000, 0.000205) 41 O ( 0.000000, 0.000000, -0.023904) 42 O ( 0.000000, 0.000000, 0.022621) 43 O ( 0.000000, 0.000000, 0.022820) 44 O ( 0.000000, 0.000000, 0.140064) 45 O ( 0.000000, 0.000000, 0.139143) 46 O ( 0.000000, 0.000000, 0.140583) 47 Ru ( 0.000000, 0.000000, -0.177172) 48 Ru ( 0.000000, 0.000000, 0.575605) 49 Ru ( 0.000000, 0.000000, -0.078416) 50 Ru ( 0.000000, 0.000000, 0.046042) 51 Ru ( 0.000000, 0.000000, -0.020793) 52 Ru ( 0.000000, 0.000000, -0.085062) 53 Ru ( 0.000000, 0.000000, -0.000295) 54 Ru ( 0.000000, 0.000000, 0.169838) 55 Ru ( 0.000000, 0.000000, -0.160142) 56 Ru ( 0.000000, 0.000000, 0.573272) 57 Ru ( 0.000000, 0.000000, -0.076745) 58 Ru ( 0.000000, 0.000000, 0.026176) 59 Ru ( 0.000000, 0.000000, -0.014082) 60 Ru ( 0.000000, 0.000000, -0.034560) 61 Ru ( 0.000000, 0.000000, -0.397748) 62 Ru ( 0.000000, 0.000000, -0.166658) 63 Ru ( 0.000000, 0.000000, 0.580576) 64 Ru ( 0.000000, 0.000000, -0.073346) 65 Ru ( 0.000000, 0.000000, 0.029540) 66 Ru ( 0.000000, 0.000000, 0.048648) 67 Ru ( 0.000000, 0.000000, -0.099922) 68 Ru ( 0.000000, 0.000000, -0.003123) 69 O ( 0.000000, 0.000000, -0.009042) 70 Ni ( 0.000000, 0.000000, 0.926283) 71 Ni ( 0.000000, 0.000000, 1.171860) 72 O ( 0.000000, 0.000000, 0.037785) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.866928 Potential: -536.018480 External: +0.000000 XC: -382.162038 Entropy (-ST): -1.607963 Local: +23.523944 -------------------------- Free energy: -518.397610 Extrapolated: -517.593628 Dipole-layer corrected work functions: 5.648149, 6.469695 eV Spin contamination: 1.834360 electrons Fermi level: -6.05892 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17952 0.25653 -6.01081 0.12733 0 338 -6.17135 0.25160 -6.00999 0.12668 0 339 -6.13384 0.22633 -5.92738 0.07053 0 340 -6.08430 0.18771 -5.92731 0.07049 1 337 -6.20996 0.27304 -6.06667 0.17312 1 338 -6.20261 0.26932 -5.97519 0.10070 1 339 -6.16569 0.24805 -5.92874 0.07129 1 340 -6.12108 0.21686 -5.87201 0.04455 No gap Forces in eV/Ang: 0 O 0.00002 -0.00900 -0.30826 1 O 0.00006 0.00466 0.43987 2 O -0.46919 -0.00406 -0.66688 3 O 0.46921 -0.00405 -0.66689 4 O 0.00002 0.00293 0.00820 5 O 0.00065 -0.00191 0.45366 6 O -0.01179 0.00962 -0.07284 7 O 0.01177 0.00958 -0.07289 8 O 0.00076 0.00926 0.02402 9 O -0.00485 0.00572 0.02215 10 O 0.00954 0.00322 -0.00053 11 O -0.00966 0.00257 0.00110 12 O -0.00134 0.00724 -0.00298 13 O 0.02875 0.01315 0.02561 14 O -0.00001 0.01247 -0.32481 15 O -0.00001 0.01491 0.41420 16 O -0.46954 0.00032 -0.66620 17 O 0.46952 0.00033 -0.66617 18 O 0.00040 0.01678 0.01266 19 O 0.00083 -0.06532 0.48927 20 O -0.06837 0.00282 -0.03867 21 O 0.06818 0.00268 -0.03879 22 O -0.00441 -0.01470 0.03473 23 O 0.00040 0.01042 0.04143 24 O 0.01013 -0.00110 0.01024 25 O -0.01079 -0.00202 0.01109 26 O -0.01054 0.07819 -0.01847 27 O 0.05481 0.02333 -0.06048 28 O -0.05156 0.02247 -0.05828 29 O 0.00000 -0.00797 -0.33424 30 O -0.00001 -0.01541 0.40902 31 O -0.46945 0.00354 -0.66832 32 O 0.46947 0.00352 -0.66832 33 O 0.00027 -0.01812 0.01555 34 O 0.00087 0.04565 0.43576 35 O -0.01635 -0.01283 -0.07157 36 O 0.01621 -0.01264 -0.07168 37 O 0.00285 0.03634 0.02538 38 O 0.00477 0.01179 -0.01017 39 O 0.01707 0.00237 -0.01168 40 O -0.01952 0.00337 -0.00813 41 O 0.00073 -0.07547 -0.03013 42 O 0.01765 -0.01379 0.01209 43 O -0.01473 -0.00981 0.01255 44 O 0.00006 -0.00006 1.52276 45 O 0.00000 -0.00255 1.51841 46 O -0.00003 0.00400 1.51473 47 Ru 0.00000 -0.00251 1.62895 48 Ru -0.00009 0.01652 -2.46814 49 Ru -0.00015 -0.00421 0.15970 50 Ru -0.00027 0.03392 -0.28493 51 Ru -0.00162 0.00208 0.03622 52 Ru -0.00113 -0.03533 -0.06728 53 Ru -0.00526 0.06673 -0.00929 54 Ru 0.00083 0.00626 -0.02331 55 Ru 0.00000 0.00359 1.64030 56 Ru 0.00004 0.00284 -2.44778 57 Ru 0.00006 -0.07707 0.29584 58 Ru -0.00004 -0.05622 -0.31804 59 Ru -0.00254 0.00982 -0.00667 60 Ru 0.00300 -0.01553 -0.05047 61 Ru -0.00230 -0.00263 -0.01379 62 Ru 0.00000 -0.00131 1.63889 63 Ru -0.00006 -0.02056 -2.47035 64 Ru 0.00020 0.06550 0.31163 65 Ru -0.00001 0.02714 -0.31991 66 Ru 0.00001 0.01107 -0.00476 67 Ru 0.00107 0.02825 -0.03381 68 Ru 0.00075 -0.01295 0.04052 69 O 0.00580 -0.01725 0.04270 70 Ni -0.00097 -0.10050 -0.01519 71 Ni 0.00244 -0.00831 -0.02526 72 O -0.02571 0.00617 0.01177 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197706 -0.000504 20.151699 ( 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 -0.000541 0.026008 23.396411 ( 0.0000, 0.0000, 0.0000) 9 O 3.198531 -0.003914 22.758183 ( 0.0000, 0.0000, 0.0000) 10 O 1.242985 1.543025 21.420832 ( 0.0000, 0.0000, 0.0000) 11 O 5.152493 1.543070 21.420394 ( 0.0000, 0.0000, 0.0000) 12 O 0.000254 -0.031171 25.774855 ( 0.0000, 0.0000, 0.0000) 13 O 4.404863 1.546371 24.740108 ( 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 3.197657 3.101149 20.163445 ( 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 -0.001272 3.064739 23.402015 ( 0.0000, 0.0000, 0.0000) 23 O 3.197832 3.098935 22.586790 ( 0.0000, 0.0000, 0.0000) 24 O 1.234095 4.655344 21.414221 ( 0.0000, 0.0000, 0.0000) 25 O 5.161064 4.655697 21.413880 ( 0.0000, 0.0000, 0.0000) 26 O 0.000774 3.112728 25.823814 ( 0.0000, 0.0000, 0.0000) 27 O 4.447116 4.698277 24.715911 ( 0.0000, 0.0000, 0.0000) 28 O 1.947924 4.698393 24.714827 ( 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 3.197461 6.224363 20.163909 ( 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 -0.000580 6.238163 23.377539 ( 0.0000, 0.0000, 0.0000) 38 O 3.196729 6.226737 22.580087 ( 0.0000, 0.0000, 0.0000) 39 O 1.241182 7.782691 21.421852 ( 0.0000, 0.0000, 0.0000) 40 O 5.154275 7.782413 21.421333 ( 0.0000, 0.0000, 0.0000) 41 O 0.002259 6.230326 26.017324 ( 0.0000, 0.0000, 0.0000) 42 O 4.418781 7.747355 24.710151 ( 0.0000, 0.0000, 0.0000) 43 O 1.975387 7.745790 24.707551 ( 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 0.000045 -0.000120 21.437802 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197778 1.513914 21.459903 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196308 -0.004688 24.969786 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000509 1.551856 24.722937 ( 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 -0.000084 3.098183 21.444551 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197418 4.660705 21.414558 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000072 4.737346 24.783554 ( 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 -0.000071 6.219022 21.420297 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197558 7.812718 21.460683 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000155 7.695445 24.742733 ( 0.0000, 0.0000, 0.0000) 69 O 3.184286 -0.049504 26.657704 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197449 6.206427 24.552256 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.196972 3.141329 24.551705 ( 0.0000, 0.0000, 2.8000) 72 O 1.987830 1.549475 24.735993 ( 0.0000, 0.0000, 0.0000) 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 15:40:10 -3.44 +inf -517.602782 3 1 +3.7140 iter: 2 15:41:15 -3.85 -3.19 -517.832282 3 1 +4.0666 iter: 3 15:42:21 -3.95 -2.38 -517.605395 3 1 +3.8467 iter: 4 15:43:25 -4.44 -3.26 -517.596787 3 1 +3.8147 iter: 5 15:44:30 -5.09 -3.45 -517.596325 3 1 +3.7862 iter: 6 15:45:35 -5.52 -3.96 -517.596031 2 1 +3.7857 iter: 7 15:46:40 -5.93 -4.14 -517.596050 2 1 +3.7858 iter: 8 15:47:45 -6.01 -4.16 -517.596454 2 1 +3.7751 iter: 9 15:48:49 -6.13 -3.96 -517.595627 2 1 +3.7860 iter: 10 15:49:55 -6.31 -4.22 -517.595801 2 1 +3.7837 iter: 11 15:51:00 -6.71 -4.43 -517.595897 2 1 +3.7841 iter: 12 15:52:04 -6.94 -4.54 -517.595671 2 1 +3.7860 iter: 13 15:53:09 -7.29 -4.51 -517.595853 2 1 +3.7854 iter: 14 15:54:14 -7.70 -4.75 -517.595828 2 1 +3.7851 Converged after 14 iterations. Dipole moment: (-60.243616, -43.218418, -0.271206) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.784171) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002010) 1 O ( 0.000000, 0.000000, 0.026106) 2 O ( 0.000000, 0.000000, -0.011403) 3 O ( 0.000000, 0.000000, -0.011405) 4 O ( 0.000000, 0.000000, -0.019810) 5 O ( 0.000000, 0.000000, 0.001309) 6 O ( 0.000000, 0.000000, -0.000838) 7 O ( 0.000000, 0.000000, -0.000834) 8 O ( 0.000000, 0.000000, -0.000891) 9 O ( 0.000000, 0.000000, -0.011534) 10 O ( 0.000000, 0.000000, -0.000252) 11 O ( 0.000000, 0.000000, -0.000269) 12 O ( 0.000000, 0.000000, 0.043510) 13 O ( 0.000000, 0.000000, 0.037771) 14 O ( 0.000000, 0.000000, -0.000890) 15 O ( 0.000000, 0.000000, 0.024368) 16 O ( 0.000000, 0.000000, -0.010961) 17 O ( 0.000000, 0.000000, -0.010962) 18 O ( 0.000000, 0.000000, -0.005085) 19 O ( 0.000000, 0.000000, 0.000491) 20 O ( 0.000000, 0.000000, -0.000965) 21 O ( 0.000000, 0.000000, -0.000971) 22 O ( 0.000000, 0.000000, 0.008841) 23 O ( 0.000000, 0.000000, 0.067866) 24 O ( 0.000000, 0.000000, -0.000506) 25 O ( 0.000000, 0.000000, -0.000520) 26 O ( 0.000000, 0.000000, -0.021284) 27 O ( 0.000000, 0.000000, 0.041335) 28 O ( 0.000000, 0.000000, 0.041389) 29 O ( 0.000000, 0.000000, -0.001570) 30 O ( 0.000000, 0.000000, 0.024534) 31 O ( 0.000000, 0.000000, -0.011797) 32 O ( 0.000000, 0.000000, -0.011797) 33 O ( 0.000000, 0.000000, -0.005813) 34 O ( 0.000000, 0.000000, 0.001799) 35 O ( 0.000000, 0.000000, -0.000691) 36 O ( 0.000000, 0.000000, -0.000690) 37 O ( 0.000000, 0.000000, -0.008192) 38 O ( 0.000000, 0.000000, 0.062509) 39 O ( 0.000000, 0.000000, 0.000194) 40 O ( 0.000000, 0.000000, 0.000181) 41 O ( 0.000000, 0.000000, -0.024654) 42 O ( 0.000000, 0.000000, 0.022999) 43 O ( 0.000000, 0.000000, 0.023185) 44 O ( 0.000000, 0.000000, 0.141160) 45 O ( 0.000000, 0.000000, 0.140270) 46 O ( 0.000000, 0.000000, 0.141736) 47 Ru ( 0.000000, 0.000000, -0.180174) 48 Ru ( 0.000000, 0.000000, 0.579151) 49 Ru ( 0.000000, 0.000000, -0.078813) 50 Ru ( 0.000000, 0.000000, 0.046648) 51 Ru ( 0.000000, 0.000000, -0.020732) 52 Ru ( 0.000000, 0.000000, -0.087574) 53 Ru ( 0.000000, 0.000000, -0.000233) 54 Ru ( 0.000000, 0.000000, 0.171806) 55 Ru ( 0.000000, 0.000000, -0.162540) 56 Ru ( 0.000000, 0.000000, 0.577067) 57 Ru ( 0.000000, 0.000000, -0.077635) 58 Ru ( 0.000000, 0.000000, 0.026921) 59 Ru ( 0.000000, 0.000000, -0.015189) 60 Ru ( 0.000000, 0.000000, -0.034551) 61 Ru ( 0.000000, 0.000000, -0.392997) 62 Ru ( 0.000000, 0.000000, -0.169183) 63 Ru ( 0.000000, 0.000000, 0.584249) 64 Ru ( 0.000000, 0.000000, -0.074155) 65 Ru ( 0.000000, 0.000000, 0.029911) 66 Ru ( 0.000000, 0.000000, 0.047786) 67 Ru ( 0.000000, 0.000000, -0.101742) 68 Ru ( 0.000000, 0.000000, -0.004708) 69 O ( 0.000000, 0.000000, -0.009186) 70 Ni ( 0.000000, 0.000000, 0.927254) 71 Ni ( 0.000000, 0.000000, 1.174624) 72 O ( 0.000000, 0.000000, 0.038281) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.705961 Potential: -535.886012 External: +0.000000 XC: -382.143965 Entropy (-ST): -1.604740 Local: +23.530557 -------------------------- Free energy: -518.398198 Extrapolated: -517.595828 Dipole-layer corrected work functions: 5.647357, 6.470172 eV Spin contamination: 1.847761 electrons Fermi level: -6.05876 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17635 0.25473 -6.01117 0.12774 0 338 -6.17146 0.25176 -6.00964 0.12653 0 339 -6.13925 0.23034 -5.92730 0.07057 0 340 -6.08515 0.18853 -5.92682 0.07030 1 337 -6.21041 0.27334 -6.06703 0.17355 1 338 -6.20370 0.26997 -5.97490 0.10061 1 339 -6.16555 0.24806 -5.92800 0.07096 1 340 -6.12130 0.21715 -5.86752 0.04290 No gap Forces in eV/Ang: 0 O 0.00002 -0.00909 -0.30624 1 O 0.00004 0.00459 0.43949 2 O -0.46945 -0.00398 -0.66602 3 O 0.46947 -0.00398 -0.66602 4 O -0.00019 -0.00164 -0.01577 5 O 0.00063 -0.00141 0.45187 6 O -0.01231 0.01007 -0.07100 7 O 0.01234 0.01004 -0.07101 8 O -0.00057 0.01193 0.02691 9 O -0.00471 0.00516 0.03974 10 O 0.00768 0.00574 -0.00276 11 O -0.00900 0.00494 -0.00112 12 O -0.00117 0.01164 0.00479 13 O 0.03845 0.02243 0.03415 14 O 0.00001 0.01268 -0.32407 15 O -0.00002 0.01508 0.41377 16 O -0.46984 0.00034 -0.66535 17 O 0.46981 0.00036 -0.66533 18 O 0.00014 0.00565 0.00396 19 O 0.00074 -0.06433 0.49694 20 O -0.06802 0.00317 -0.03826 21 O 0.06785 0.00296 -0.03834 22 O -0.00352 0.00535 0.03776 23 O 0.00058 0.01069 0.02030 24 O 0.00539 -0.00079 0.00423 25 O -0.00593 -0.00258 0.00467 26 O -0.00753 0.08932 -0.03647 27 O 0.04203 0.02167 0.00561 28 O -0.03775 0.01946 0.00825 29 O 0.00002 -0.00822 -0.33331 30 O 0.00000 -0.01564 0.40842 31 O -0.46972 0.00344 -0.66747 32 O 0.46974 0.00341 -0.66747 33 O 0.00074 -0.01375 0.00845 34 O 0.00073 0.04349 0.44029 35 O -0.01709 -0.01283 -0.06965 36 O 0.01695 -0.01257 -0.06982 37 O 0.00028 0.00982 0.02621 38 O 0.00746 0.00128 -0.04094 39 O 0.01596 0.00267 -0.01172 40 O -0.01939 0.00479 -0.00861 41 O -0.00120 -0.08106 -0.05467 42 O 0.02984 -0.01957 0.01522 43 O -0.02840 -0.01930 0.01061 44 O 0.00007 -0.00012 1.52420 45 O 0.00001 -0.00249 1.51973 46 O -0.00004 0.00384 1.51602 47 Ru 0.00000 -0.00257 1.63195 48 Ru -0.00008 0.01665 -2.46562 49 Ru -0.00016 -0.00356 0.15732 50 Ru -0.00036 0.03471 -0.28208 51 Ru -0.00159 0.00318 0.03524 52 Ru -0.00140 -0.01226 -0.04505 53 Ru -0.00426 0.04451 0.01104 54 Ru -0.00042 0.01625 -0.01366 55 Ru 0.00000 0.00381 1.64367 56 Ru 0.00005 0.00293 -2.44493 57 Ru 0.00007 -0.07662 0.29636 58 Ru -0.00004 -0.05665 -0.31520 59 Ru -0.00193 0.00926 -0.00446 60 Ru 0.00264 -0.00749 -0.02872 61 Ru -0.00222 -0.00455 -0.01877 62 Ru -0.00001 -0.00149 1.64221 63 Ru -0.00006 -0.02080 -2.46783 64 Ru 0.00022 0.06605 0.31291 65 Ru 0.00001 0.02707 -0.31795 66 Ru -0.00020 0.00884 -0.00230 67 Ru 0.00081 0.01043 -0.01841 68 Ru -0.00007 -0.01995 0.04802 69 O 0.01532 -0.00652 0.01199 70 Ni -0.00023 -0.08980 -0.00396 71 Ni 0.00331 0.00264 -0.01295 72 O -0.03130 0.00539 0.01693 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197696 -0.000642 20.151531 ( 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 -0.000558 0.026336 23.397071 ( 0.0000, 0.0000, 0.0000) 9 O 3.198398 -0.003744 22.759480 ( 0.0000, 0.0000, 0.0000) 10 O 1.243317 1.543218 21.420828 ( 0.0000, 0.0000, 0.0000) 11 O 5.152138 1.543247 21.420429 ( 0.0000, 0.0000, 0.0000) 12 O 0.000239 -0.030842 25.774825 ( 0.0000, 0.0000, 0.0000) 13 O 4.406363 1.546944 24.740947 ( 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 3.197655 3.101537 20.163792 ( 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 -0.001352 3.064923 23.403086 ( 0.0000, 0.0000, 0.0000) 23 O 3.197851 3.099596 22.588329 ( 0.0000, 0.0000, 0.0000) 24 O 1.234387 4.655312 21.414327 ( 0.0000, 0.0000, 0.0000) 25 O 5.160762 4.655611 21.413985 ( 0.0000, 0.0000, 0.0000) 26 O 0.000582 3.115296 25.822588 ( 0.0000, 0.0000, 0.0000) 27 O 4.449266 4.699159 24.716304 ( 0.0000, 0.0000, 0.0000) 28 O 1.945920 4.699232 24.715319 ( 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 3.197480 6.223851 20.164426 ( 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 -0.000587 6.238256 23.378220 ( 0.0000, 0.0000, 0.0000) 38 O 3.196906 6.226564 22.579658 ( 0.0000, 0.0000, 0.0000) 39 O 1.241752 7.782720 21.421593 ( 0.0000, 0.0000, 0.0000) 40 O 5.153602 7.782494 21.421134 ( 0.0000, 0.0000, 0.0000) 41 O 0.002263 6.227820 26.015158 ( 0.0000, 0.0000, 0.0000) 42 O 4.419815 7.746854 24.710412 ( 0.0000, 0.0000, 0.0000) 43 O 1.974416 7.745363 24.707738 ( 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 -0.000001 -0.000067 21.439034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197741 1.513024 21.457859 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196158 -0.002715 24.969549 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000502 1.551756 24.722292 ( 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 -0.000159 3.098433 21.444349 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197514 4.660217 21.413023 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000139 4.736956 24.783103 ( 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 -0.000068 6.219364 21.420226 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197591 7.813512 21.459765 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000134 7.695228 24.743956 ( 0.0000, 0.0000, 0.0000) 69 O 3.184697 -0.049556 26.658014 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197454 6.203225 24.552483 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197042 3.141467 24.551484 ( 0.0000, 0.0000, 2.8000) 72 O 1.986448 1.549445 24.736359 ( 0.0000, 0.0000, 0.0000) 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 15:56:33 -3.54 +inf -517.686730 3 1 +3.6407 iter: 2 15:57:38 -2.70 -2.70 -524.739879 3 1 +3.5930 iter: 3 15:58:43 -2.72 -1.65 -517.609794 3 1 +3.5388 iter: 4 15:59:48 -3.31 -2.71 -517.598645 3 1 +3.6977 iter: 5 16:00:53 -3.90 -3.32 -517.598453 3 1 +3.7414 iter: 6 16:01:58 -4.39 -3.58 -517.596517 2 1 +3.7904 iter: 7 16:03:03 -4.91 -3.64 -517.596993 2 1 +3.8049 iter: 8 16:04:08 -5.20 -3.66 -517.597659 2 1 +3.7862 iter: 9 16:05:13 -5.70 -4.00 -517.596441 2 1 +3.7940 iter: 10 16:06:18 -6.00 -3.96 -517.597132 2 1 +3.7922 iter: 11 16:07:23 -6.27 -4.09 -517.597377 2 1 +3.7820 iter: 12 16:08:28 -6.64 -3.94 -517.596954 2 1 +3.7846 iter: 13 16:09:32 -6.49 -4.21 -517.597293 2 1 +3.7800 iter: 14 16:10:38 -6.44 -3.96 -517.596518 2 1 +3.7876 iter: 15 16:11:43 -6.91 -4.56 -517.596749 2 1 +3.7869 iter: 16 16:12:48 -7.06 -4.56 -517.596637 2 1 +3.7898 iter: 17 16:13:52 -7.72 -4.73 -517.596701 2 1 +3.7889 Converged after 17 iterations. Dipole moment: (-60.220106, -43.392097, -0.270465) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.786796) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002036) 1 O ( 0.000000, 0.000000, 0.026133) 2 O ( 0.000000, 0.000000, -0.011449) 3 O ( 0.000000, 0.000000, -0.011450) 4 O ( 0.000000, 0.000000, -0.019812) 5 O ( 0.000000, 0.000000, 0.001339) 6 O ( 0.000000, 0.000000, -0.000857) 7 O ( 0.000000, 0.000000, -0.000852) 8 O ( 0.000000, 0.000000, -0.000894) 9 O ( 0.000000, 0.000000, -0.011813) 10 O ( 0.000000, 0.000000, -0.000278) 11 O ( 0.000000, 0.000000, -0.000296) 12 O ( 0.000000, 0.000000, 0.042763) 13 O ( 0.000000, 0.000000, 0.038034) 14 O ( 0.000000, 0.000000, -0.000921) 15 O ( 0.000000, 0.000000, 0.024370) 16 O ( 0.000000, 0.000000, -0.010999) 17 O ( 0.000000, 0.000000, -0.011000) 18 O ( 0.000000, 0.000000, -0.005089) 19 O ( 0.000000, 0.000000, 0.000537) 20 O ( 0.000000, 0.000000, -0.000974) 21 O ( 0.000000, 0.000000, -0.000979) 22 O ( 0.000000, 0.000000, 0.008659) 23 O ( 0.000000, 0.000000, 0.068255) 24 O ( 0.000000, 0.000000, -0.000555) 25 O ( 0.000000, 0.000000, -0.000571) 26 O ( 0.000000, 0.000000, -0.020753) 27 O ( 0.000000, 0.000000, 0.042116) 28 O ( 0.000000, 0.000000, 0.042214) 29 O ( 0.000000, 0.000000, -0.001601) 30 O ( 0.000000, 0.000000, 0.024532) 31 O ( 0.000000, 0.000000, -0.011841) 32 O ( 0.000000, 0.000000, -0.011841) 33 O ( 0.000000, 0.000000, -0.005761) 34 O ( 0.000000, 0.000000, 0.001808) 35 O ( 0.000000, 0.000000, -0.000706) 36 O ( 0.000000, 0.000000, -0.000704) 37 O ( 0.000000, 0.000000, -0.008020) 38 O ( 0.000000, 0.000000, 0.062594) 39 O ( 0.000000, 0.000000, 0.000176) 40 O ( 0.000000, 0.000000, 0.000163) 41 O ( 0.000000, 0.000000, -0.024507) 42 O ( 0.000000, 0.000000, 0.022923) 43 O ( 0.000000, 0.000000, 0.023101) 44 O ( 0.000000, 0.000000, 0.140437) 45 O ( 0.000000, 0.000000, 0.139545) 46 O ( 0.000000, 0.000000, 0.140991) 47 Ru ( 0.000000, 0.000000, -0.181508) 48 Ru ( 0.000000, 0.000000, 0.578372) 49 Ru ( 0.000000, 0.000000, -0.078638) 50 Ru ( 0.000000, 0.000000, 0.047056) 51 Ru ( 0.000000, 0.000000, -0.020170) 52 Ru ( 0.000000, 0.000000, -0.089115) 53 Ru ( 0.000000, 0.000000, 0.000341) 54 Ru ( 0.000000, 0.000000, 0.170635) 55 Ru ( 0.000000, 0.000000, -0.163627) 56 Ru ( 0.000000, 0.000000, 0.576235) 57 Ru ( 0.000000, 0.000000, -0.077855) 58 Ru ( 0.000000, 0.000000, 0.027516) 59 Ru ( 0.000000, 0.000000, -0.015953) 60 Ru ( 0.000000, 0.000000, -0.033332) 61 Ru ( 0.000000, 0.000000, -0.387428) 62 Ru ( 0.000000, 0.000000, -0.170289) 63 Ru ( 0.000000, 0.000000, 0.583482) 64 Ru ( 0.000000, 0.000000, -0.074434) 65 Ru ( 0.000000, 0.000000, 0.030199) 66 Ru ( 0.000000, 0.000000, 0.047021) 67 Ru ( 0.000000, 0.000000, -0.103546) 68 Ru ( 0.000000, 0.000000, -0.006737) 69 O ( 0.000000, 0.000000, -0.008676) 70 Ni ( 0.000000, 0.000000, 0.928742) 71 Ni ( 0.000000, 0.000000, 1.179211) 72 O ( 0.000000, 0.000000, 0.038508) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.829886 Potential: -535.976449 External: +0.000000 XC: -382.176138 Entropy (-ST): -1.605364 Local: +23.528681 -------------------------- Free energy: -518.399384 Extrapolated: -517.596701 Dipole-layer corrected work functions: 5.647079, 6.467647 eV Spin contamination: 1.848779 electrons Fermi level: -6.05736 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17509 0.25482 -6.01029 0.12815 0 338 -6.16950 0.25142 -6.00739 0.12587 0 339 -6.13837 0.23071 -5.92592 0.07058 0 340 -6.08344 0.18827 -5.92587 0.07056 1 337 -6.20904 0.27336 -6.06582 0.17371 1 338 -6.20226 0.26995 -5.97361 0.10069 1 339 -6.16397 0.24795 -5.92702 0.07120 1 340 -6.11943 0.21679 -5.86469 0.04237 No gap Forces in eV/Ang: 0 O 0.00000 -0.00876 -0.30637 1 O 0.00005 0.00481 0.43767 2 O -0.46982 -0.00409 -0.66553 3 O 0.46983 -0.00409 -0.66554 4 O -0.00016 -0.00127 -0.03067 5 O 0.00046 -0.00102 0.46027 6 O -0.01229 0.01063 -0.06943 7 O 0.01234 0.01060 -0.06951 8 O -0.00122 0.00670 0.01851 9 O -0.00235 0.00209 0.01043 10 O -0.00388 0.00455 -0.00253 11 O 0.00107 0.00381 -0.00106 12 O -0.00052 0.00574 0.01729 13 O 0.00261 0.02586 0.03247 14 O 0.00001 0.01260 -0.32381 15 O -0.00000 0.01548 0.41096 16 O -0.47024 0.00033 -0.66483 17 O 0.47021 0.00034 -0.66481 18 O 0.00026 -0.00802 -0.01242 19 O 0.00054 -0.06352 0.49481 20 O -0.06794 0.00311 -0.03735 21 O 0.06778 0.00296 -0.03744 22 O -0.00266 0.00172 0.00588 23 O 0.00030 -0.00397 -0.02239 24 O -0.00335 0.00093 0.00333 25 O 0.00369 -0.00037 0.00356 26 O -0.00421 0.04825 -0.01168 27 O 0.00204 0.00087 -0.00719 28 O 0.00022 -0.00253 -0.00554 29 O -0.00000 -0.00809 -0.33328 30 O 0.00002 -0.01574 0.40578 31 O -0.47003 0.00356 -0.66695 32 O 0.47005 0.00354 -0.66695 33 O 0.00071 -0.00318 -0.01447 34 O 0.00057 0.04316 0.43986 35 O -0.01725 -0.01361 -0.06827 36 O 0.01713 -0.01342 -0.06843 37 O 0.00106 0.01883 0.00176 38 O 0.00604 0.00134 -0.03963 39 O 0.00013 0.00605 -0.00711 40 O -0.00136 0.00788 -0.00443 41 O -0.00240 -0.05824 -0.00694 42 O 0.00020 -0.01575 0.01566 43 O -0.00175 -0.01604 0.01129 44 O 0.00006 0.00000 1.52476 45 O 0.00001 -0.00248 1.52008 46 O -0.00003 0.00381 1.51646 47 Ru 0.00000 -0.00258 1.63310 48 Ru -0.00007 0.01634 -2.46476 49 Ru -0.00013 -0.00457 0.14642 50 Ru -0.00030 0.03244 -0.28019 51 Ru -0.00062 0.00310 0.01871 52 Ru -0.00110 0.02010 0.02803 53 Ru 0.00194 -0.02436 0.02419 54 Ru -0.00122 0.02285 0.00320 55 Ru 0.00000 0.00354 1.64507 56 Ru 0.00004 0.00299 -2.44334 57 Ru 0.00005 -0.07672 0.29192 58 Ru 0.00000 -0.05640 -0.31517 59 Ru 0.00033 -0.00345 0.01538 60 Ru -0.00009 0.00461 0.02751 61 Ru 0.00064 -0.00272 -0.04933 62 Ru -0.00001 -0.00120 1.64346 63 Ru -0.00006 -0.02073 -2.46713 64 Ru 0.00008 0.06636 0.31342 65 Ru 0.00004 0.02892 -0.31585 66 Ru -0.00017 0.01042 0.01309 67 Ru -0.00113 -0.01023 0.02523 68 Ru -0.00059 -0.00933 0.01740 69 O 0.01362 -0.00691 -0.00789 70 Ni 0.00023 -0.00723 -0.02124 71 Ni 0.00209 0.00563 -0.01759 72 O -0.00337 0.01354 0.01743 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197693 -0.000585 20.151142 ( 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 -0.000563 0.026565 23.397617 ( 0.0000, 0.0000, 0.0000) 9 O 3.198302 -0.003645 22.759844 ( 0.0000, 0.0000, 0.0000) 10 O 1.243336 1.543318 21.420779 ( 0.0000, 0.0000, 0.0000) 11 O 5.152071 1.543327 21.420425 ( 0.0000, 0.0000, 0.0000) 12 O 0.000214 -0.030680 25.775088 ( 0.0000, 0.0000, 0.0000) 13 O 4.406610 1.547632 24.741800 ( 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 3.197667 3.101566 20.163735 ( 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 -0.001457 3.064775 23.403599 ( 0.0000, 0.0000, 0.0000) 23 O 3.197861 3.099556 22.588250 ( 0.0000, 0.0000, 0.0000) 24 O 1.234429 4.655322 21.414534 ( 0.0000, 0.0000, 0.0000) 25 O 5.160715 4.655588 21.414212 ( 0.0000, 0.0000, 0.0000) 26 O 0.000367 3.116947 25.822288 ( 0.0000, 0.0000, 0.0000) 27 O 4.449561 4.699356 24.715386 ( 0.0000, 0.0000, 0.0000) 28 O 1.945684 4.699366 24.714435 ( 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 3.197494 6.223600 20.164339 ( 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 -0.000525 6.239077 23.378445 ( 0.0000, 0.0000, 0.0000) 38 O 3.197062 6.226806 22.578842 ( 0.0000, 0.0000, 0.0000) 39 O 1.241913 7.782855 21.421338 ( 0.0000, 0.0000, 0.0000) 40 O 5.153395 7.782671 21.420974 ( 0.0000, 0.0000, 0.0000) 41 O 0.002232 6.226135 26.015055 ( 0.0000, 0.0000, 0.0000) 42 O 4.419914 7.746360 24.710847 ( 0.0000, 0.0000, 0.0000) 43 O 1.974311 7.744933 24.708118 ( 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 -0.000024 -0.000007 21.439654 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197715 1.513017 21.457687 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196137 -0.002580 24.970224 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000512 1.552249 24.722284 ( 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 -0.000180 3.098446 21.444557 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197536 4.660170 21.412971 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000151 4.737064 24.782365 ( 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 -0.000071 6.219659 21.420381 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197580 7.813664 21.459802 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000135 7.694949 24.744865 ( 0.0000, 0.0000, 0.0000) 69 O 3.184979 -0.049947 26.658385 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197439 6.202204 24.551795 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197104 3.141369 24.550822 ( 0.0000, 0.0000, 2.8000) 72 O 1.986180 1.549842 24.736816 ( 0.0000, 0.0000, 0.0000) 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 16:16:11 -4.27 +inf -517.605042 3 1 +3.8644 iter: 2 16:17:16 -3.62 -3.12 -518.378443 3 1 +2.8891 iter: 3 16:18:21 -3.55 -2.16 -517.578138 3 1 +3.4891 iter: 4 16:19:26 -4.19 -3.16 -517.592388 3 1 +3.6820 iter: 5 16:20:31 -4.50 -3.76 -517.595276 2 1 +3.7586 iter: 6 16:21:36 -4.87 -4.21 -517.596776 2 1 +3.7791 iter: 7 16:22:40 -5.38 -4.35 -517.597267 2 1 +3.7825 iter: 8 16:23:46 -5.91 -4.39 -517.597193 2 1 +3.7876 iter: 9 16:24:55 -6.39 -4.49 -517.597430 2 1 +3.7897 iter: 10 16:26:00 -6.80 -4.51 -517.597301 2 1 +3.7873 iter: 11 16:27:04 -7.08 -4.47 -517.597291 2 1 +3.7887 iter: 12 16:28:09 -7.14 -4.73 -517.597245 2 1 +3.7904 iter: 13 16:29:14 -7.45 -4.65 -517.597445 2 1 +3.7877 Converged after 13 iterations. Dipole moment: (-60.199655, -43.410830, -0.270508) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.787753) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002067) 1 O ( 0.000000, 0.000000, 0.026224) 2 O ( 0.000000, 0.000000, -0.011522) 3 O ( 0.000000, 0.000000, -0.011524) 4 O ( 0.000000, 0.000000, -0.020004) 5 O ( 0.000000, 0.000000, 0.001357) 6 O ( 0.000000, 0.000000, -0.000858) 7 O ( 0.000000, 0.000000, -0.000854) 8 O ( 0.000000, 0.000000, -0.000934) 9 O ( 0.000000, 0.000000, -0.012041) 10 O ( 0.000000, 0.000000, -0.000289) 11 O ( 0.000000, 0.000000, -0.000308) 12 O ( 0.000000, 0.000000, 0.042928) 13 O ( 0.000000, 0.000000, 0.038064) 14 O ( 0.000000, 0.000000, -0.000940) 15 O ( 0.000000, 0.000000, 0.024434) 16 O ( 0.000000, 0.000000, -0.011066) 17 O ( 0.000000, 0.000000, -0.011067) 18 O ( 0.000000, 0.000000, -0.005136) 19 O ( 0.000000, 0.000000, 0.000546) 20 O ( 0.000000, 0.000000, -0.000975) 21 O ( 0.000000, 0.000000, -0.000978) 22 O ( 0.000000, 0.000000, 0.008675) 23 O ( 0.000000, 0.000000, 0.068411) 24 O ( 0.000000, 0.000000, -0.000580) 25 O ( 0.000000, 0.000000, -0.000598) 26 O ( 0.000000, 0.000000, -0.021005) 27 O ( 0.000000, 0.000000, 0.042193) 28 O ( 0.000000, 0.000000, 0.042315) 29 O ( 0.000000, 0.000000, -0.001627) 30 O ( 0.000000, 0.000000, 0.024598) 31 O ( 0.000000, 0.000000, -0.011916) 32 O ( 0.000000, 0.000000, -0.011916) 33 O ( 0.000000, 0.000000, -0.005792) 34 O ( 0.000000, 0.000000, 0.001808) 35 O ( 0.000000, 0.000000, -0.000709) 36 O ( 0.000000, 0.000000, -0.000707) 37 O ( 0.000000, 0.000000, -0.008024) 38 O ( 0.000000, 0.000000, 0.062612) 39 O ( 0.000000, 0.000000, 0.000166) 40 O ( 0.000000, 0.000000, 0.000153) 41 O ( 0.000000, 0.000000, -0.024684) 42 O ( 0.000000, 0.000000, 0.022770) 43 O ( 0.000000, 0.000000, 0.022942) 44 O ( 0.000000, 0.000000, 0.140607) 45 O ( 0.000000, 0.000000, 0.139703) 46 O ( 0.000000, 0.000000, 0.141137) 47 Ru ( 0.000000, 0.000000, -0.182035) 48 Ru ( 0.000000, 0.000000, 0.578154) 49 Ru ( 0.000000, 0.000000, -0.078256) 50 Ru ( 0.000000, 0.000000, 0.047177) 51 Ru ( 0.000000, 0.000000, -0.019838) 52 Ru ( 0.000000, 0.000000, -0.090932) 53 Ru ( 0.000000, 0.000000, 0.000675) 54 Ru ( 0.000000, 0.000000, 0.170996) 55 Ru ( 0.000000, 0.000000, -0.163976) 56 Ru ( 0.000000, 0.000000, 0.575922) 57 Ru ( 0.000000, 0.000000, -0.077881) 58 Ru ( 0.000000, 0.000000, 0.027649) 59 Ru ( 0.000000, 0.000000, -0.016343) 60 Ru ( 0.000000, 0.000000, -0.032879) 61 Ru ( 0.000000, 0.000000, -0.388532) 62 Ru ( 0.000000, 0.000000, -0.170673) 63 Ru ( 0.000000, 0.000000, 0.583274) 64 Ru ( 0.000000, 0.000000, -0.074537) 65 Ru ( 0.000000, 0.000000, 0.030210) 66 Ru ( 0.000000, 0.000000, 0.047079) 67 Ru ( 0.000000, 0.000000, -0.105510) 68 Ru ( 0.000000, 0.000000, -0.007474) 69 O ( 0.000000, 0.000000, -0.008404) 70 Ni ( 0.000000, 0.000000, 0.930921) 71 Ni ( 0.000000, 0.000000, 1.182574) 72 O ( 0.000000, 0.000000, 0.038494) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.887680 Potential: -536.023799 External: +0.000000 XC: -382.190136 Entropy (-ST): -1.604765 Local: +23.531192 -------------------------- Free energy: -518.399828 Extrapolated: -517.597445 Dipole-layer corrected work functions: 5.646905, 6.467604 eV Spin contamination: 1.855153 electrons Fermi level: -6.05725 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17481 0.25472 -6.01048 0.12838 0 338 -6.16936 0.25139 -6.00758 0.12610 0 339 -6.13814 0.23062 -5.92603 0.07070 0 340 -6.08326 0.18821 -5.92583 0.07059 1 337 -6.20899 0.27338 -6.06590 0.17387 1 338 -6.20202 0.26988 -5.97368 0.10081 1 339 -6.16381 0.24792 -5.92709 0.07130 1 340 -6.11924 0.21673 -5.86375 0.04207 No gap Forces in eV/Ang: 0 O -0.00000 -0.00858 -0.30708 1 O 0.00005 0.00485 0.43816 2 O -0.46872 -0.00408 -0.66540 3 O 0.46873 -0.00408 -0.66541 4 O -0.00022 -0.00077 -0.02715 5 O 0.00035 -0.00069 0.46024 6 O -0.01148 0.01083 -0.07089 7 O 0.01152 0.01083 -0.07091 8 O -0.00170 0.00712 0.01634 9 O -0.00160 0.00140 0.00755 10 O -0.00488 0.00354 0.00003 11 O 0.00221 0.00247 0.00134 12 O -0.00052 0.00368 0.01776 13 O -0.00590 0.02422 0.03624 14 O 0.00001 0.01273 -0.32513 15 O -0.00001 0.01545 0.41155 16 O -0.46909 0.00033 -0.66467 17 O 0.46906 0.00034 -0.66465 18 O 0.00012 -0.00752 -0.01257 19 O 0.00053 -0.06263 0.49481 20 O -0.06757 0.00298 -0.03797 21 O 0.06742 0.00281 -0.03801 22 O -0.00250 0.00200 0.00032 23 O 0.00014 -0.00464 -0.01946 24 O -0.00457 0.00131 0.00614 25 O 0.00508 0.00012 0.00616 26 O -0.00331 0.04102 -0.00661 27 O -0.00477 0.00143 -0.01166 28 O 0.00616 -0.00224 -0.00984 29 O -0.00001 -0.00840 -0.33448 30 O 0.00002 -0.01566 0.40622 31 O -0.46890 0.00356 -0.66681 32 O 0.46892 0.00353 -0.66681 33 O 0.00067 -0.00279 -0.01665 34 O 0.00043 0.04244 0.43990 35 O -0.01666 -0.01386 -0.06927 36 O 0.01655 -0.01370 -0.06943 37 O 0.00101 0.02133 -0.00499 38 O 0.00522 0.00178 -0.02858 39 O -0.00261 0.00711 -0.00354 40 O 0.00188 0.00921 -0.00104 41 O -0.00406 -0.05333 -0.00156 42 O 0.00053 -0.01306 0.01560 43 O -0.00185 -0.01344 0.01144 44 O 0.00006 0.00008 1.52339 45 O 0.00001 -0.00247 1.51868 46 O -0.00003 0.00377 1.51507 47 Ru 0.00000 -0.00260 1.63198 48 Ru -0.00005 0.01627 -2.46389 49 Ru -0.00008 -0.00469 0.14159 50 Ru -0.00028 0.03078 -0.27985 51 Ru -0.00067 0.00463 0.01257 52 Ru -0.00119 0.00949 0.02164 53 Ru 0.00175 -0.02115 0.00325 54 Ru -0.00212 0.00774 0.00944 55 Ru -0.00000 0.00351 1.64406 56 Ru 0.00005 0.00304 -2.44240 57 Ru 0.00006 -0.07591 0.28917 58 Ru 0.00002 -0.05624 -0.31465 59 Ru 0.00024 -0.00092 0.00828 60 Ru -0.00011 0.00514 0.01631 61 Ru 0.00053 -0.00131 -0.03387 62 Ru -0.00001 -0.00115 1.64238 63 Ru -0.00006 -0.02076 -2.46640 64 Ru 0.00005 0.06539 0.31120 65 Ru 0.00006 0.03044 -0.31568 66 Ru -0.00007 0.00667 0.00813 67 Ru -0.00073 -0.00322 0.01346 68 Ru -0.00082 -0.00457 0.01350 69 O 0.01374 -0.00709 0.00290 70 Ni 0.00066 0.00943 -0.01822 71 Ni 0.00161 0.00827 -0.01389 72 O 0.00222 0.01145 0.01873 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197686 -0.000019 20.148744 ( 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 -0.000588 0.028066 23.401061 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 -0.003021 22.761690 ( 0.0000, 0.0000, 0.0000) 10 O 1.243324 1.543819 21.420581 ( 0.0000, 0.0000, 0.0000) 11 O 5.151796 1.543659 21.420523 ( 0.0000, 0.0000, 0.0000) 12 O 0.000029 -0.029838 25.776918 ( 0.0000, 0.0000, 0.0000) 13 O 4.407170 1.551731 24.747829 ( 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 3.197754 3.101767 20.163237 ( 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 -0.002204 3.063379 23.406611 ( 0.0000, 0.0000, 0.0000) 23 O 3.197908 3.098903 22.587213 ( 0.0000, 0.0000, 0.0000) 24 O 1.234531 4.655398 21.416275 ( 0.0000, 0.0000, 0.0000) 25 O 5.160578 4.655491 21.416081 ( 0.0000, 0.0000, 0.0000) 26 O -0.001114 3.127104 25.821518 ( 0.0000, 0.0000, 0.0000) 27 O 4.450609 4.700641 24.706995 ( 0.0000, 0.0000, 0.0000) 28 O 1.944875 4.700201 24.706258 ( 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 3.197579 6.222106 20.163444 ( 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 -0.000030 6.245673 23.379346 ( 0.0000, 0.0000, 0.0000) 38 O 3.197935 6.228881 22.573892 ( 0.0000, 0.0000, 0.0000) 39 O 1.242680 7.783864 21.419758 ( 0.0000, 0.0000, 0.0000) 40 O 5.152393 7.783962 21.420038 ( 0.0000, 0.0000, 0.0000) 41 O 0.002027 6.215840 26.016534 ( 0.0000, 0.0000, 0.0000) 42 O 4.420295 7.743411 24.713863 ( 0.0000, 0.0000, 0.0000) 43 O 1.973892 7.742449 24.710905 ( 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 -0.000149 0.000461 21.443006 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197554 1.512440 21.456535 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195992 -0.002114 24.974235 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000671 1.554614 24.723120 ( 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 -0.000316 3.098598 21.445730 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197644 4.660139 21.412151 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000249 4.738660 24.779680 ( 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 -0.000077 6.221291 21.421166 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197526 7.815156 21.459314 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000153 7.693438 24.750810 ( 0.0000, 0.0000, 0.0000) 69 O 3.186704 -0.053056 26.662190 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197337 6.197544 24.546723 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197432 3.140499 24.546226 ( 0.0000, 0.0000, 2.8000) 72 O 1.985143 1.552246 24.740199 ( 0.0000, 0.0000, 0.0000) 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 16:31:33 -2.70 +inf -517.836972 3 1 +4.0327 iter: 2 16:32:38 -2.07 -2.39 -543.617235 3 1 +2.9578 iter: 3 16:33:43 -2.14 -1.43 -517.488033 4 1 +2.9990 iter: 4 16:34:48 -2.85 -2.68 -517.585063 3 1 +3.5713 iter: 5 16:35:52 -3.33 -3.01 -517.603264 3 1 +3.6675 iter: 6 16:36:57 -3.81 -3.15 -517.600400 3 1 +3.7408 iter: 7 16:38:02 -4.13 -3.44 -517.597515 3 1 +3.7847 iter: 8 16:39:07 -4.79 -3.55 -517.604261 3 1 +3.7546 iter: 9 16:40:13 -5.10 -3.34 -517.598601 3 1 +3.7900 iter: 10 16:41:18 -5.42 -3.77 -517.598632 2 1 +3.7938 iter: 11 16:42:23 -5.53 -3.90 -517.599168 2 1 +3.7863 iter: 12 16:43:27 -5.56 -3.89 -517.598623 3 1 +3.8118 iter: 13 16:44:32 -5.80 -3.69 -517.598455 3 1 +3.8036 iter: 14 16:45:37 -6.19 -4.10 -517.599082 2 1 +3.7955 iter: 15 16:46:42 -6.63 -4.17 -517.598510 2 1 +3.8012 iter: 16 16:47:47 -6.96 -4.13 -517.598708 2 1 +3.7996 iter: 17 16:48:52 -7.09 -4.37 -517.598777 2 1 +3.7986 iter: 18 16:49:57 -7.56 -4.46 -517.598745 2 1 +3.8010 Converged after 18 iterations. Dipole moment: (-60.057689, -43.459850, -0.269926) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.794727) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001980) 1 O ( 0.000000, 0.000000, 0.026312) 2 O ( 0.000000, 0.000000, -0.011326) 3 O ( 0.000000, 0.000000, -0.011328) 4 O ( 0.000000, 0.000000, -0.020337) 5 O ( 0.000000, 0.000000, 0.001355) 6 O ( 0.000000, 0.000000, -0.000829) 7 O ( 0.000000, 0.000000, -0.000826) 8 O ( 0.000000, 0.000000, -0.001045) 9 O ( 0.000000, 0.000000, -0.012405) 10 O ( 0.000000, 0.000000, -0.000289) 11 O ( 0.000000, 0.000000, -0.000319) 12 O ( 0.000000, 0.000000, 0.042794) 13 O ( 0.000000, 0.000000, 0.038314) 14 O ( 0.000000, 0.000000, -0.000854) 15 O ( 0.000000, 0.000000, 0.024486) 16 O ( 0.000000, 0.000000, -0.010865) 17 O ( 0.000000, 0.000000, -0.010865) 18 O ( 0.000000, 0.000000, -0.005146) 19 O ( 0.000000, 0.000000, 0.000508) 20 O ( 0.000000, 0.000000, -0.000955) 21 O ( 0.000000, 0.000000, -0.000955) 22 O ( 0.000000, 0.000000, 0.008753) 23 O ( 0.000000, 0.000000, 0.068552) 24 O ( 0.000000, 0.000000, -0.000613) 25 O ( 0.000000, 0.000000, -0.000635) 26 O ( 0.000000, 0.000000, -0.021507) 27 O ( 0.000000, 0.000000, 0.042985) 28 O ( 0.000000, 0.000000, 0.043104) 29 O ( 0.000000, 0.000000, -0.001557) 30 O ( 0.000000, 0.000000, 0.024664) 31 O ( 0.000000, 0.000000, -0.011714) 32 O ( 0.000000, 0.000000, -0.011714) 33 O ( 0.000000, 0.000000, -0.005748) 34 O ( 0.000000, 0.000000, 0.001751) 35 O ( 0.000000, 0.000000, -0.000682) 36 O ( 0.000000, 0.000000, -0.000680) 37 O ( 0.000000, 0.000000, -0.007749) 38 O ( 0.000000, 0.000000, 0.062278) 39 O ( 0.000000, 0.000000, 0.000141) 40 O ( 0.000000, 0.000000, 0.000131) 41 O ( 0.000000, 0.000000, -0.024578) 42 O ( 0.000000, 0.000000, 0.022753) 43 O ( 0.000000, 0.000000, 0.022900) 44 O ( 0.000000, 0.000000, 0.139785) 45 O ( 0.000000, 0.000000, 0.138878) 46 O ( 0.000000, 0.000000, 0.140258) 47 Ru ( 0.000000, 0.000000, -0.180220) 48 Ru ( 0.000000, 0.000000, 0.575865) 49 Ru ( 0.000000, 0.000000, -0.076868) 50 Ru ( 0.000000, 0.000000, 0.046856) 51 Ru ( 0.000000, 0.000000, -0.019305) 52 Ru ( 0.000000, 0.000000, -0.092925) 53 Ru ( 0.000000, 0.000000, 0.001786) 54 Ru ( 0.000000, 0.000000, 0.168710) 55 Ru ( 0.000000, 0.000000, -0.162027) 56 Ru ( 0.000000, 0.000000, 0.573494) 57 Ru ( 0.000000, 0.000000, -0.077024) 58 Ru ( 0.000000, 0.000000, 0.027427) 59 Ru ( 0.000000, 0.000000, -0.016405) 60 Ru ( 0.000000, 0.000000, -0.032656) 61 Ru ( 0.000000, 0.000000, -0.385239) 62 Ru ( 0.000000, 0.000000, -0.168736) 63 Ru ( 0.000000, 0.000000, 0.581080) 64 Ru ( 0.000000, 0.000000, -0.073952) 65 Ru ( 0.000000, 0.000000, 0.029999) 66 Ru ( 0.000000, 0.000000, 0.046592) 67 Ru ( 0.000000, 0.000000, -0.107624) 68 Ru ( 0.000000, 0.000000, -0.005005) 69 O ( 0.000000, 0.000000, -0.007744) 70 Ni ( 0.000000, 0.000000, 0.930731) 71 Ni ( 0.000000, 0.000000, 1.185395) 72 O ( 0.000000, 0.000000, 0.038553) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.788550 Potential: -535.947884 External: +0.000000 XC: -382.176867 Entropy (-ST): -1.602561 Local: +23.538736 -------------------------- Free energy: -518.400026 Extrapolated: -517.598745 Dipole-layer corrected work functions: 5.647896, 6.466829 eV Spin contamination: 1.844755 electrons Fermi level: -6.05736 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17396 0.25414 -6.00966 0.12765 0 338 -6.16941 0.25136 -6.00894 0.12708 0 339 -6.14015 0.23197 -5.92622 0.07075 0 340 -6.08498 0.18954 -5.92472 0.06992 1 337 -6.21067 0.27415 -6.06519 0.17319 1 338 -6.20382 0.27074 -5.97326 0.10044 1 339 -6.16568 0.24903 -5.92582 0.07053 1 340 -6.12004 0.21725 -5.86089 0.04099 No gap Forces in eV/Ang: 0 O -0.00006 -0.00802 -0.30512 1 O 0.00004 0.00483 0.43650 2 O -0.47044 -0.00411 -0.66568 3 O 0.47040 -0.00413 -0.66570 4 O -0.00076 -0.00406 -0.00271 5 O -0.00024 0.00233 0.48240 6 O -0.01056 0.01314 -0.07458 7 O 0.01061 0.01324 -0.07449 8 O -0.00528 -0.02005 0.00137 9 O 0.00431 -0.00151 -0.00446 10 O -0.01095 0.00135 0.00927 11 O 0.00946 0.00085 0.00826 12 O 0.00068 -0.00753 0.01615 13 O -0.05085 -0.02523 0.06389 14 O 0.00002 0.01227 -0.32430 15 O -0.00011 0.01558 0.40911 16 O -0.47060 0.00036 -0.66480 17 O 0.47058 0.00038 -0.66482 18 O -0.00085 -0.01326 -0.00237 19 O 0.00031 -0.05736 0.50172 20 O -0.06687 0.00208 -0.04147 21 O 0.06685 0.00185 -0.04137 22 O 0.00178 0.01432 -0.05597 23 O -0.00056 -0.00910 -0.04239 24 O -0.01583 0.00712 0.00506 25 O 0.01784 0.00946 0.00359 26 O 0.00078 -0.03008 0.02899 27 O -0.02799 -0.02289 -0.00054 28 O 0.02039 -0.02758 -0.00261 29 O -0.00001 -0.00837 -0.33330 30 O 0.00003 -0.01537 0.40424 31 O -0.47041 0.00360 -0.66704 32 O 0.47043 0.00357 -0.66706 33 O 0.00058 0.02572 -0.00964 34 O -0.00068 0.03530 0.44841 35 O -0.01671 -0.01585 -0.07126 36 O 0.01669 -0.01576 -0.07152 37 O -0.00341 -0.01678 -0.03575 38 O -0.00166 -0.00943 0.01992 39 O -0.02058 0.00967 0.01804 40 O 0.02405 0.00867 0.01527 41 O -0.00750 0.09319 0.03702 42 O -0.03072 0.01031 0.01469 43 O 0.02952 0.00408 0.01143 44 O 0.00003 0.00041 1.52351 45 O 0.00001 -0.00241 1.51827 46 O -0.00001 0.00365 1.51475 47 Ru 0.00001 -0.00264 1.63704 48 Ru 0.00004 0.01624 -2.47007 49 Ru 0.00014 -0.00457 0.11310 50 Ru -0.00026 0.02599 -0.27465 51 Ru 0.00014 0.00512 -0.02212 52 Ru -0.00096 0.00465 0.02841 53 Ru 0.00578 -0.04539 -0.03939 54 Ru -0.00592 -0.01179 0.05944 55 Ru -0.00000 0.00315 1.64963 56 Ru 0.00006 0.00339 -2.44801 57 Ru 0.00027 -0.07645 0.27757 58 Ru -0.00001 -0.05545 -0.31093 59 Ru 0.00097 -0.00170 0.00144 60 Ru -0.00183 0.00022 -0.01061 61 Ru 0.00355 -0.00485 -0.05924 62 Ru -0.00003 -0.00081 1.64749 63 Ru -0.00008 -0.02126 -2.47316 64 Ru -0.00013 0.06420 0.29870 65 Ru 0.00016 0.03435 -0.31273 66 Ru -0.00135 0.00138 -0.00033 67 Ru -0.00100 0.01476 -0.01995 68 Ru -0.00102 0.02076 -0.01681 69 O 0.00881 -0.00029 0.00001 70 Ni 0.00191 0.10987 0.00244 71 Ni -0.00473 0.02903 0.02268 72 O 0.03492 -0.02250 0.03263 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197683 -0.000202 20.149458 ( 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 -0.000629 0.027399 23.399893 ( 0.0000, 0.0000, 0.0000) 9 O 3.197964 -0.003264 22.760837 ( 0.0000, 0.0000, 0.0000) 10 O 1.243158 1.543643 21.420709 ( 0.0000, 0.0000, 0.0000) 11 O 5.152037 1.543537 21.420546 ( 0.0000, 0.0000, 0.0000) 12 O 0.000096 -0.030209 25.776492 ( 0.0000, 0.0000, 0.0000) 13 O 4.406291 1.550287 24.746246 ( 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 3.197720 3.101465 20.163260 ( 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 -0.001932 3.064007 23.405031 ( 0.0000, 0.0000, 0.0000) 23 O 3.197886 3.098870 22.586788 ( 0.0000, 0.0000, 0.0000) 24 O 1.234311 4.655444 21.415720 ( 0.0000, 0.0000, 0.0000) 25 O 5.160830 4.655611 21.415476 ( 0.0000, 0.0000, 0.0000) 26 O -0.000590 3.123227 25.822085 ( 0.0000, 0.0000, 0.0000) 27 O 4.449393 4.699803 24.709925 ( 0.0000, 0.0000, 0.0000) 28 O 1.945934 4.699479 24.709075 ( 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 3.197556 6.222868 20.163507 ( 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 -0.000222 6.243273 23.378688 ( 0.0000, 0.0000, 0.0000) 38 O 3.197649 6.228162 22.575560 ( 0.0000, 0.0000, 0.0000) 39 O 1.242158 7.783617 21.420460 ( 0.0000, 0.0000, 0.0000) 40 O 5.153029 7.783617 21.420505 ( 0.0000, 0.0000, 0.0000) 41 O 0.001993 6.220221 26.016583 ( 0.0000, 0.0000, 0.0000) 42 O 4.419730 7.744440 24.712977 ( 0.0000, 0.0000, 0.0000) 43 O 1.974438 7.743251 24.710043 ( 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 -0.000105 0.000358 21.441570 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197599 1.512929 21.457644 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196119 -0.003036 24.972724 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000664 1.553872 24.723417 ( 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 -0.000247 3.098507 21.445396 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197579 4.660275 21.412789 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000171 4.738126 24.779920 ( 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 -0.000089 6.220720 21.420928 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197527 7.814510 21.459605 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000163 7.694036 24.748598 ( 0.0000, 0.0000, 0.0000) 69 O 3.186186 -0.051996 26.660774 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197386 6.200437 24.548341 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197296 3.141020 24.547931 ( 0.0000, 0.0000, 2.8000) 72 O 1.986073 1.551448 24.739257 ( 0.0000, 0.0000, 0.0000) 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 16:52:16 -3.32 +inf -518.250990 3 1 +2.9496 iter: 2 16:53:21 -1.78 -2.20 -579.660020 3 1 +0.0572 iter: 3 16:54:26 -1.93 -1.31 -517.430353 4 1 +3.1352 iter: 4 16:55:31 -2.69 -2.90 -517.585641 3 1 +3.6360 iter: 5 16:56:36 -3.21 -3.14 -517.601727 3 1 +3.7717 iter: 6 16:57:41 -3.67 -3.11 -517.600679 3 1 +3.8098 iter: 7 16:58:46 -3.98 -3.33 -517.599632 3 1 +3.7662 iter: 8 16:59:51 -4.71 -3.63 -517.598824 3 1 +3.7914 iter: 9 17:00:56 -4.94 -3.72 -517.599839 2 1 +3.7776 iter: 10 17:02:01 -5.65 -3.87 -517.598848 2 1 +3.7898 iter: 11 17:03:06 -5.69 -3.95 -517.600121 2 1 +3.7733 iter: 12 17:04:10 -6.19 -3.78 -517.598733 2 1 +3.7806 iter: 13 17:05:16 -6.38 -4.07 -517.598876 2 1 +3.7879 iter: 14 17:06:21 -6.43 -4.32 -517.598743 2 1 +3.7885 iter: 15 17:07:25 -6.80 -4.48 -517.598761 2 1 +3.7893 iter: 16 17:08:30 -7.07 -4.56 -517.598629 2 1 +3.7936 iter: 17 17:09:35 -7.43 -4.54 -517.598896 2 1 +3.7916 Converged after 17 iterations. Dipole moment: (-60.098361, -43.378826, -0.271382) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.786939) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001923) 1 O ( 0.000000, 0.000000, 0.026142) 2 O ( 0.000000, 0.000000, -0.011196) 3 O ( 0.000000, 0.000000, -0.011198) 4 O ( 0.000000, 0.000000, -0.020358) 5 O ( 0.000000, 0.000000, 0.001311) 6 O ( 0.000000, 0.000000, -0.000802) 7 O ( 0.000000, 0.000000, -0.000800) 8 O ( 0.000000, 0.000000, -0.000927) 9 O ( 0.000000, 0.000000, -0.012334) 10 O ( 0.000000, 0.000000, -0.000279) 11 O ( 0.000000, 0.000000, -0.000310) 12 O ( 0.000000, 0.000000, 0.042542) 13 O ( 0.000000, 0.000000, 0.038099) 14 O ( 0.000000, 0.000000, -0.000798) 15 O ( 0.000000, 0.000000, 0.024309) 16 O ( 0.000000, 0.000000, -0.010735) 17 O ( 0.000000, 0.000000, -0.010736) 18 O ( 0.000000, 0.000000, -0.005111) 19 O ( 0.000000, 0.000000, 0.000472) 20 O ( 0.000000, 0.000000, -0.000935) 21 O ( 0.000000, 0.000000, -0.000935) 22 O ( 0.000000, 0.000000, 0.008677) 23 O ( 0.000000, 0.000000, 0.068300) 24 O ( 0.000000, 0.000000, -0.000600) 25 O ( 0.000000, 0.000000, -0.000622) 26 O ( 0.000000, 0.000000, -0.021480) 27 O ( 0.000000, 0.000000, 0.042798) 28 O ( 0.000000, 0.000000, 0.042907) 29 O ( 0.000000, 0.000000, -0.001500) 30 O ( 0.000000, 0.000000, 0.024489) 31 O ( 0.000000, 0.000000, -0.011581) 32 O ( 0.000000, 0.000000, -0.011580) 33 O ( 0.000000, 0.000000, -0.005739) 34 O ( 0.000000, 0.000000, 0.001700) 35 O ( 0.000000, 0.000000, -0.000657) 36 O ( 0.000000, 0.000000, -0.000656) 37 O ( 0.000000, 0.000000, -0.007543) 38 O ( 0.000000, 0.000000, 0.062015) 39 O ( 0.000000, 0.000000, 0.000137) 40 O ( 0.000000, 0.000000, 0.000127) 41 O ( 0.000000, 0.000000, -0.024441) 42 O ( 0.000000, 0.000000, 0.022827) 43 O ( 0.000000, 0.000000, 0.022972) 44 O ( 0.000000, 0.000000, 0.139196) 45 O ( 0.000000, 0.000000, 0.138300) 46 O ( 0.000000, 0.000000, 0.139689) 47 Ru ( 0.000000, 0.000000, -0.178046) 48 Ru ( 0.000000, 0.000000, 0.572596) 49 Ru ( 0.000000, 0.000000, -0.076137) 50 Ru ( 0.000000, 0.000000, 0.046452) 51 Ru ( 0.000000, 0.000000, -0.018261) 52 Ru ( 0.000000, 0.000000, -0.093992) 53 Ru ( 0.000000, 0.000000, 0.001491) 54 Ru ( 0.000000, 0.000000, 0.164903) 55 Ru ( 0.000000, 0.000000, -0.159886) 56 Ru ( 0.000000, 0.000000, 0.570417) 57 Ru ( 0.000000, 0.000000, -0.076619) 58 Ru ( 0.000000, 0.000000, 0.027257) 59 Ru ( 0.000000, 0.000000, -0.015899) 60 Ru ( 0.000000, 0.000000, -0.032162) 61 Ru ( 0.000000, 0.000000, -0.380721) 62 Ru ( 0.000000, 0.000000, -0.166549) 63 Ru ( 0.000000, 0.000000, 0.577922) 64 Ru ( 0.000000, 0.000000, -0.073686) 65 Ru ( 0.000000, 0.000000, 0.029837) 66 Ru ( 0.000000, 0.000000, 0.045661) 67 Ru ( 0.000000, 0.000000, -0.108087) 68 Ru ( 0.000000, 0.000000, -0.002522) 69 O ( 0.000000, 0.000000, -0.007984) 70 Ni ( 0.000000, 0.000000, 0.926586) 71 Ni ( 0.000000, 0.000000, 1.181763) 72 O ( 0.000000, 0.000000, 0.038322) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.625763 Potential: -535.811780 External: +0.000000 XC: -382.144937 Entropy (-ST): -1.603624 Local: +23.533869 -------------------------- Free energy: -518.400708 Extrapolated: -517.598896 Dipole-layer corrected work functions: 5.646595, 6.469945 eV Spin contamination: 1.826973 electrons Fermi level: -6.05827 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17508 0.25427 -6.01076 0.12780 0 338 -6.17085 0.25169 -6.00980 0.12705 0 339 -6.13892 0.23045 -5.92780 0.07112 0 340 -6.08519 0.18897 -5.92724 0.07081 1 337 -6.21087 0.27381 -6.06633 0.17338 1 338 -6.20415 0.27045 -5.97474 0.10084 1 339 -6.16551 0.24835 -5.92889 0.07174 1 340 -6.12054 0.21695 -5.86236 0.04119 No gap Forces in eV/Ang: 0 O -0.00002 -0.00821 -0.30536 1 O 0.00004 0.00474 0.43493 2 O -0.46947 -0.00413 -0.66475 3 O 0.46945 -0.00415 -0.66476 4 O -0.00061 -0.00057 -0.00050 5 O 0.00013 0.00067 0.47039 6 O -0.01068 0.01169 -0.07305 7 O 0.01067 0.01175 -0.07295 8 O -0.00276 -0.00313 0.00440 9 O 0.00139 -0.00087 0.00224 10 O -0.00558 0.00106 0.00676 11 O 0.00484 0.00081 0.00642 12 O -0.00027 -0.00442 0.01732 13 O -0.02001 -0.00087 0.05323 14 O 0.00001 0.01218 -0.32459 15 O -0.00008 0.01523 0.40882 16 O -0.46968 0.00035 -0.66385 17 O 0.46966 0.00037 -0.66385 18 O -0.00050 -0.00467 0.00175 19 O 0.00051 -0.05977 0.49955 20 O -0.06790 0.00262 -0.03904 21 O 0.06779 0.00243 -0.03903 22 O -0.00112 0.00280 -0.01596 23 O 0.00032 0.00106 0.00092 24 O -0.00394 0.00384 0.00319 25 O 0.00423 0.00429 0.00262 26 O -0.00080 0.00118 0.00925 27 O -0.00678 0.00213 -0.00128 28 O 0.00528 0.00094 -0.00272 29 O -0.00001 -0.00831 -0.33368 30 O 0.00002 -0.01529 0.40358 31 O -0.46953 0.00363 -0.66612 32 O 0.46955 0.00360 -0.66612 33 O 0.00044 0.00815 0.00143 34 O -0.00000 0.03858 0.44460 35 O -0.01598 -0.01446 -0.07059 36 O 0.01586 -0.01435 -0.07071 37 O -0.00222 0.00669 -0.01418 38 O 0.00073 -0.00414 0.01438 39 O -0.00817 0.00447 0.00969 40 O 0.00907 0.00455 0.00892 41 O -0.00826 0.01077 0.00481 42 O -0.00132 0.00415 0.00745 43 O 0.00197 0.00223 0.00381 44 O 0.00004 0.00023 1.53000 45 O 0.00001 -0.00248 1.52487 46 O -0.00002 0.00377 1.52120 47 Ru 0.00001 -0.00264 1.63576 48 Ru 0.00001 0.01647 -2.46497 49 Ru 0.00001 -0.00343 0.13235 50 Ru -0.00023 0.02723 -0.27490 51 Ru -0.00050 0.00816 0.00356 52 Ru -0.00128 -0.00864 0.00078 53 Ru -0.00071 -0.01123 -0.00363 54 Ru -0.00506 0.00247 0.00832 55 Ru -0.00000 0.00325 1.64802 56 Ru 0.00006 0.00329 -2.44327 57 Ru 0.00026 -0.07569 0.28644 58 Ru 0.00000 -0.05594 -0.31077 59 Ru -0.00101 -0.00307 -0.00244 60 Ru 0.00110 0.00518 -0.01285 61 Ru -0.00232 -0.00184 -0.00147 62 Ru -0.00003 -0.00088 1.64611 63 Ru -0.00007 -0.02124 -2.46786 64 Ru -0.00002 0.06247 0.30678 65 Ru 0.00020 0.03365 -0.31186 66 Ru 0.00020 0.01127 0.00130 67 Ru 0.00034 0.00802 -0.00869 68 Ru -0.00036 -0.00353 -0.00733 69 O 0.01090 -0.00312 0.00312 70 Ni 0.00171 0.03183 -0.00175 71 Ni -0.00023 0.01281 0.00217 72 O 0.01037 -0.01183 0.02054 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197676 -0.000171 20.149323 ( 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 -0.000666 0.027363 23.400080 ( 0.0000, 0.0000, 0.0000) 9 O 3.197970 -0.003253 22.760866 ( 0.0000, 0.0000, 0.0000) 10 O 1.243050 1.543661 21.420790 ( 0.0000, 0.0000, 0.0000) 11 O 5.152126 1.543544 21.420631 ( 0.0000, 0.0000, 0.0000) 12 O 0.000082 -0.030265 25.776846 ( 0.0000, 0.0000, 0.0000) 13 O 4.405893 1.550295 24.747326 ( 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 3.197718 3.101372 20.163234 ( 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 -0.001984 3.063931 23.404850 ( 0.0000, 0.0000, 0.0000) 23 O 3.197891 3.098784 22.586546 ( 0.0000, 0.0000, 0.0000) 24 O 1.234222 4.655507 21.415847 ( 0.0000, 0.0000, 0.0000) 25 O 5.160920 4.655685 21.415600 ( 0.0000, 0.0000, 0.0000) 26 O -0.000674 3.123506 25.822388 ( 0.0000, 0.0000, 0.0000) 27 O 4.449244 4.699840 24.709246 ( 0.0000, 0.0000, 0.0000) 28 O 1.946044 4.699477 24.708374 ( 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 3.197564 6.223008 20.163461 ( 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 -0.000228 6.243752 23.378487 ( 0.0000, 0.0000, 0.0000) 38 O 3.197667 6.228241 22.575500 ( 0.0000, 0.0000, 0.0000) 39 O 1.242027 7.783730 21.420528 ( 0.0000, 0.0000, 0.0000) 40 O 5.153175 7.783735 21.420586 ( 0.0000, 0.0000, 0.0000) 41 O 0.001886 6.220247 26.017066 ( 0.0000, 0.0000, 0.0000) 42 O 4.419639 7.744448 24.713228 ( 0.0000, 0.0000, 0.0000) 43 O 1.974535 7.743242 24.710248 ( 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 -0.000111 0.000489 21.441675 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197578 1.512894 21.457781 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196108 -0.003391 24.973067 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000757 1.554089 24.723676 ( 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 -0.000264 3.098431 21.445498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197590 4.660410 21.412697 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000210 4.738297 24.779905 ( 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 -0.000086 6.220951 21.421025 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197526 7.814639 21.459531 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000169 7.693917 24.748695 ( 0.0000, 0.0000, 0.0000) 69 O 3.186385 -0.052240 26.660994 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197403 6.201005 24.548000 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197291 3.141132 24.547734 ( 0.0000, 0.0000, 2.8000) 72 O 1.986286 1.551302 24.739761 ( 0.0000, 0.0000, 0.0000) 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 17:11:53 -4.10 +inf -517.810450 3 1 +4.0331 iter: 2 17:12:59 -2.16 -2.41 -542.201124 3 1 +2.8521 iter: 3 17:14:04 -2.26 -1.44 -517.487216 4 1 +3.0036 iter: 4 17:15:09 -2.94 -2.72 -517.580656 3 1 +3.5686 iter: 5 17:16:13 -3.42 -3.12 -517.600322 3 1 +3.6799 iter: 6 17:17:18 -3.87 -3.28 -517.599860 3 1 +3.7504 iter: 7 17:18:23 -4.23 -3.66 -517.597872 3 1 +3.7860 iter: 8 17:19:28 -4.89 -3.85 -517.601966 3 1 +3.7730 iter: 9 17:20:33 -5.28 -3.60 -517.599476 2 1 +3.7952 iter: 10 17:21:38 -5.74 -4.22 -517.599637 2 1 +3.7944 iter: 11 17:22:43 -6.21 -4.25 -517.599937 2 1 +3.7923 iter: 12 17:23:47 -6.43 -4.13 -517.599177 2 1 +3.7978 iter: 13 17:24:52 -6.64 -4.45 -517.599135 2 1 +3.8026 iter: 14 17:25:57 -7.05 -4.40 -517.599318 2 1 +3.7995 iter: 15 17:27:02 -7.39 -4.69 -517.599297 2 1 +3.7995 iter: 16 17:28:07 -7.59 -4.81 -517.599229 2 1 +3.8014 Converged after 16 iterations. Dipole moment: (-60.074985, -43.338401, -0.270885) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.796642) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001916) 1 O ( 0.000000, 0.000000, 0.026226) 2 O ( 0.000000, 0.000000, -0.011122) 3 O ( 0.000000, 0.000000, -0.011124) 4 O ( 0.000000, 0.000000, -0.020354) 5 O ( 0.000000, 0.000000, 0.001288) 6 O ( 0.000000, 0.000000, -0.000798) 7 O ( 0.000000, 0.000000, -0.000796) 8 O ( 0.000000, 0.000000, -0.000951) 9 O ( 0.000000, 0.000000, -0.012378) 10 O ( 0.000000, 0.000000, -0.000258) 11 O ( 0.000000, 0.000000, -0.000290) 12 O ( 0.000000, 0.000000, 0.042717) 13 O ( 0.000000, 0.000000, 0.038074) 14 O ( 0.000000, 0.000000, -0.000779) 15 O ( 0.000000, 0.000000, 0.024398) 16 O ( 0.000000, 0.000000, -0.010656) 17 O ( 0.000000, 0.000000, -0.010657) 18 O ( 0.000000, 0.000000, -0.005062) 19 O ( 0.000000, 0.000000, 0.000460) 20 O ( 0.000000, 0.000000, -0.000942) 21 O ( 0.000000, 0.000000, -0.000942) 22 O ( 0.000000, 0.000000, 0.008638) 23 O ( 0.000000, 0.000000, 0.068258) 24 O ( 0.000000, 0.000000, -0.000590) 25 O ( 0.000000, 0.000000, -0.000612) 26 O ( 0.000000, 0.000000, -0.021303) 27 O ( 0.000000, 0.000000, 0.042912) 28 O ( 0.000000, 0.000000, 0.043007) 29 O ( 0.000000, 0.000000, -0.001478) 30 O ( 0.000000, 0.000000, 0.024579) 31 O ( 0.000000, 0.000000, -0.011506) 32 O ( 0.000000, 0.000000, -0.011505) 33 O ( 0.000000, 0.000000, -0.005707) 34 O ( 0.000000, 0.000000, 0.001674) 35 O ( 0.000000, 0.000000, -0.000657) 36 O ( 0.000000, 0.000000, -0.000655) 37 O ( 0.000000, 0.000000, -0.007425) 38 O ( 0.000000, 0.000000, 0.062101) 39 O ( 0.000000, 0.000000, 0.000149) 40 O ( 0.000000, 0.000000, 0.000139) 41 O ( 0.000000, 0.000000, -0.023882) 42 O ( 0.000000, 0.000000, 0.022986) 43 O ( 0.000000, 0.000000, 0.023139) 44 O ( 0.000000, 0.000000, 0.139304) 45 O ( 0.000000, 0.000000, 0.138401) 46 O ( 0.000000, 0.000000, 0.139792) 47 Ru ( 0.000000, 0.000000, -0.177455) 48 Ru ( 0.000000, 0.000000, 0.573154) 49 Ru ( 0.000000, 0.000000, -0.075639) 50 Ru ( 0.000000, 0.000000, 0.046004) 51 Ru ( 0.000000, 0.000000, -0.017771) 52 Ru ( 0.000000, 0.000000, -0.094306) 53 Ru ( 0.000000, 0.000000, 0.001701) 54 Ru ( 0.000000, 0.000000, 0.163494) 55 Ru ( 0.000000, 0.000000, -0.159098) 56 Ru ( 0.000000, 0.000000, 0.571065) 57 Ru ( 0.000000, 0.000000, -0.076281) 58 Ru ( 0.000000, 0.000000, 0.027065) 59 Ru ( 0.000000, 0.000000, -0.015460) 60 Ru ( 0.000000, 0.000000, -0.031682) 61 Ru ( 0.000000, 0.000000, -0.379908) 62 Ru ( 0.000000, 0.000000, -0.165775) 63 Ru ( 0.000000, 0.000000, 0.578520) 64 Ru ( 0.000000, 0.000000, -0.073388) 65 Ru ( 0.000000, 0.000000, 0.029659) 66 Ru ( 0.000000, 0.000000, 0.045284) 67 Ru ( 0.000000, 0.000000, -0.108291) 68 Ru ( 0.000000, 0.000000, 0.000181) 69 O ( 0.000000, 0.000000, -0.007866) 70 Ni ( 0.000000, 0.000000, 0.928203) 71 Ni ( 0.000000, 0.000000, 1.183017) 72 O ( 0.000000, 0.000000, 0.038310) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.718874 Potential: -535.904382 External: +0.000000 XC: -382.147659 Entropy (-ST): -1.603256 Local: +23.535565 -------------------------- Free energy: -518.400857 Extrapolated: -517.599229 Dipole-layer corrected work functions: 5.647564, 6.469405 eV Spin contamination: 1.819953 electrons Fermi level: -6.05848 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17555 0.25442 -6.01030 0.12727 0 338 -6.17114 0.25173 -6.01010 0.12712 0 339 -6.13992 0.23101 -5.92728 0.07072 0 340 -6.08621 0.18962 -5.92700 0.07056 1 337 -6.21175 0.27413 -6.06608 0.17299 1 338 -6.20512 0.27083 -5.97468 0.10065 1 339 -6.16623 0.24867 -5.92816 0.07121 1 340 -6.12119 0.21727 -5.86266 0.04122 No gap Forces in eV/Ang: 0 O -0.00002 -0.00824 -0.30730 1 O 0.00004 0.00471 0.43609 2 O -0.46991 -0.00397 -0.66412 3 O 0.46988 -0.00399 -0.66414 4 O -0.00056 -0.00062 -0.00301 5 O 0.00009 0.00167 0.47030 6 O -0.01067 0.01204 -0.07354 7 O 0.01067 0.01209 -0.07346 8 O -0.00373 -0.00161 0.00661 9 O 0.00182 0.00091 0.00370 10 O -0.00174 0.00184 0.00549 11 O 0.00068 0.00156 0.00519 12 O -0.00006 -0.00323 0.00983 13 O -0.01615 0.00361 0.05680 14 O 0.00002 0.01240 -0.32651 15 O -0.00008 0.01547 0.40980 16 O -0.47021 0.00036 -0.66320 17 O 0.47019 0.00038 -0.66321 18 O -0.00048 -0.00380 0.00019 19 O 0.00043 -0.05986 0.49858 20 O -0.06780 0.00249 -0.03954 21 O 0.06770 0.00231 -0.03952 22 O -0.00159 0.00145 -0.01188 23 O 0.00040 -0.00048 -0.00049 24 O -0.00288 0.00379 0.00209 25 O 0.00324 0.00431 0.00123 26 O -0.00057 0.00290 0.00350 27 O -0.00358 0.00211 -0.00379 28 O 0.00139 0.00043 -0.00510 29 O -0.00001 -0.00833 -0.33569 30 O 0.00002 -0.01560 0.40463 31 O -0.46999 0.00346 -0.66550 32 O 0.47001 0.00343 -0.66551 33 O 0.00043 0.00847 -0.00149 34 O -0.00008 0.03879 0.44424 35 O -0.01601 -0.01468 -0.07111 36 O 0.01590 -0.01458 -0.07125 37 O -0.00207 0.00484 -0.01336 38 O 0.00069 -0.00110 0.00873 39 O -0.00398 0.00582 0.00756 40 O 0.00471 0.00578 0.00662 41 O -0.00775 0.01117 -0.00525 42 O -0.00336 0.00157 0.00891 43 O 0.00412 -0.00009 0.00607 44 O 0.00004 0.00020 1.52464 45 O 0.00001 -0.00229 1.51946 46 O -0.00002 0.00359 1.51579 47 Ru 0.00001 -0.00261 1.63399 48 Ru 0.00001 0.01689 -2.46686 49 Ru 0.00003 -0.00339 0.12777 50 Ru -0.00025 0.02805 -0.27727 51 Ru -0.00035 0.00419 -0.00149 52 Ru -0.00082 -0.00628 -0.00291 53 Ru -0.00063 -0.00234 -0.01556 54 Ru -0.00399 -0.00488 0.01618 55 Ru -0.00000 0.00354 1.64631 56 Ru 0.00005 0.00323 -2.44531 57 Ru 0.00025 -0.07646 0.28400 58 Ru -0.00001 -0.05605 -0.31316 59 Ru -0.00034 0.00390 -0.00580 60 Ru 0.00028 -0.00156 -0.01613 61 Ru -0.00035 -0.00258 -0.01669 62 Ru -0.00002 -0.00121 1.64437 63 Ru -0.00007 -0.02156 -2.46974 64 Ru -0.00002 0.06342 0.30328 65 Ru 0.00017 0.03288 -0.31460 66 Ru -0.00009 0.00232 -0.00371 67 Ru 0.00030 0.00858 -0.01318 68 Ru -0.00006 0.00487 -0.00780 69 O 0.01030 -0.00650 0.01005 70 Ni 0.00105 0.02464 -0.00013 71 Ni -0.00181 0.01129 0.00494 72 O 0.00734 -0.00848 0.02364 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197519 0.000448 20.145893 ( 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 -0.001568 0.027293 23.404867 ( 0.0000, 0.0000, 0.0000) 9 O 3.197972 -0.002704 22.762352 ( 0.0000, 0.0000, 0.0000) 10 O 1.241376 1.544325 21.422253 ( 0.0000, 0.0000, 0.0000) 11 O 5.153288 1.543954 21.422250 ( 0.0000, 0.0000, 0.0000) 12 O -0.000184 -0.030927 25.783268 ( 0.0000, 0.0000, 0.0000) 13 O 4.399034 1.552689 24.769933 ( 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 3.197679 3.099638 20.162481 ( 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 -0.003149 3.062679 23.402424 ( 0.0000, 0.0000, 0.0000) 23 O 3.198018 3.097006 22.581843 ( 0.0000, 0.0000, 0.0000) 24 O 1.232696 4.656784 21.418478 ( 0.0000, 0.0000, 0.0000) 25 O 5.162501 4.657087 21.418163 ( 0.0000, 0.0000, 0.0000) 26 O -0.002524 3.131947 25.826454 ( 0.0000, 0.0000, 0.0000) 27 O 4.446685 4.700665 24.696172 ( 0.0000, 0.0000, 0.0000) 28 O 1.947895 4.699382 24.694930 ( 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 3.197754 6.225215 20.162066 ( 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 -0.000279 6.253193 23.374911 ( 0.0000, 0.0000, 0.0000) 38 O 3.198401 6.230175 22.572746 ( 0.0000, 0.0000, 0.0000) 39 O 1.240164 7.786296 21.421424 ( 0.0000, 0.0000, 0.0000) 40 O 5.155218 7.786491 21.421841 ( 0.0000, 0.0000, 0.0000) 41 O -0.000368 6.217783 26.023960 ( 0.0000, 0.0000, 0.0000) 42 O 4.417857 7.743221 24.718866 ( 0.0000, 0.0000, 0.0000) 43 O 1.976413 7.741794 24.714882 ( 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 -0.000275 0.002764 21.444332 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197159 1.512187 21.459586 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195921 -0.008677 24.978464 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002440 1.557755 24.729540 ( 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 -0.000542 3.097853 21.447154 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197770 4.662069 21.410270 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000716 4.741139 24.775822 ( 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 -0.000068 6.224906 21.422463 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197494 7.817517 21.457484 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000261 7.692236 24.752017 ( 0.0000, 0.0000, 0.0000) 69 O 3.190791 -0.057512 26.666125 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197668 6.209315 24.541000 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197169 3.143361 24.543569 ( 0.0000, 0.0000, 2.8000) 72 O 1.989671 1.549878 24.750307 ( 0.0000, 0.0000, 0.0000) 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 17:30:26 -2.34 +inf -517.635345 3 1 +3.8043 iter: 2 17:31:31 -2.80 -2.82 -519.180296 3 1 +2.7906 iter: 3 17:32:36 -2.92 -2.03 -517.851336 3 1 +3.8043 iter: 4 17:33:42 -3.46 -2.34 -517.603076 3 1 +3.7891 iter: 5 17:34:47 -4.20 -3.14 -517.602849 3 1 +3.7732 iter: 6 17:35:52 -4.75 -3.36 -517.599846 3 1 +3.7831 iter: 7 17:36:57 -5.03 -3.51 -517.599328 2 1 +3.8032 iter: 8 17:38:02 -5.22 -3.54 -517.599546 2 1 +3.7975 iter: 9 17:39:07 -5.37 -3.69 -517.599169 2 1 +3.8213 iter: 10 17:40:12 -5.35 -3.50 -517.599745 3 1 +3.7915 iter: 11 17:41:17 -5.46 -3.60 -517.599776 3 1 +3.7987 iter: 12 17:42:22 -5.66 -3.89 -517.598967 3 1 +3.8053 iter: 13 17:43:27 -6.08 -4.05 -517.599062 2 1 +3.8067 iter: 14 17:44:32 -6.45 -4.12 -517.599356 2 1 +3.8030 iter: 15 17:45:37 -6.86 -4.22 -517.599094 2 1 +3.8078 iter: 16 17:46:42 -6.87 -4.13 -517.599434 2 1 +3.7997 iter: 17 17:47:47 -6.94 -4.13 -517.599443 2 1 +3.8023 iter: 18 17:48:52 -7.27 -4.28 -517.599327 2 1 +3.8033 iter: 19 17:49:57 -6.99 -4.42 -517.599330 2 1 +3.8043 iter: 20 17:51:02 -6.93 -4.57 -517.599549 2 1 +3.8022 iter: 21 17:52:07 -7.16 -4.35 -517.599310 2 1 +3.8056 iter: 22 17:53:12 -7.40 -4.74 -517.599398 2 1 +3.8047 Converged after 22 iterations. Dipole moment: (-59.600749, -42.695714, -0.276761) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.804495) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001925) 1 O ( 0.000000, 0.000000, 0.026347) 2 O ( 0.000000, 0.000000, -0.011335) 3 O ( 0.000000, 0.000000, -0.011338) 4 O ( 0.000000, 0.000000, -0.021382) 5 O ( 0.000000, 0.000000, 0.001338) 6 O ( 0.000000, 0.000000, -0.000753) 7 O ( 0.000000, 0.000000, -0.000758) 8 O ( 0.000000, 0.000000, -0.000820) 9 O ( 0.000000, 0.000000, -0.012729) 10 O ( 0.000000, 0.000000, -0.000236) 11 O ( 0.000000, 0.000000, -0.000307) 12 O ( 0.000000, 0.000000, 0.044057) 13 O ( 0.000000, 0.000000, 0.037974) 14 O ( 0.000000, 0.000000, -0.000783) 15 O ( 0.000000, 0.000000, 0.024442) 16 O ( 0.000000, 0.000000, -0.010850) 17 O ( 0.000000, 0.000000, -0.010851) 18 O ( 0.000000, 0.000000, -0.005024) 19 O ( 0.000000, 0.000000, 0.000451) 20 O ( 0.000000, 0.000000, -0.000956) 21 O ( 0.000000, 0.000000, -0.000947) 22 O ( 0.000000, 0.000000, 0.008888) 23 O ( 0.000000, 0.000000, 0.068026) 24 O ( 0.000000, 0.000000, -0.000592) 25 O ( 0.000000, 0.000000, -0.000629) 26 O ( 0.000000, 0.000000, -0.020360) 27 O ( 0.000000, 0.000000, 0.043269) 28 O ( 0.000000, 0.000000, 0.043300) 29 O ( 0.000000, 0.000000, -0.001502) 30 O ( 0.000000, 0.000000, 0.024651) 31 O ( 0.000000, 0.000000, -0.011711) 32 O ( 0.000000, 0.000000, -0.011710) 33 O ( 0.000000, 0.000000, -0.005877) 34 O ( 0.000000, 0.000000, 0.001674) 35 O ( 0.000000, 0.000000, -0.000621) 36 O ( 0.000000, 0.000000, -0.000618) 37 O ( 0.000000, 0.000000, -0.007157) 38 O ( 0.000000, 0.000000, 0.062542) 39 O ( 0.000000, 0.000000, 0.000124) 40 O ( 0.000000, 0.000000, 0.000108) 41 O ( 0.000000, 0.000000, -0.023920) 42 O ( 0.000000, 0.000000, 0.023771) 43 O ( 0.000000, 0.000000, 0.023907) 44 O ( 0.000000, 0.000000, 0.140810) 45 O ( 0.000000, 0.000000, 0.139888) 46 O ( 0.000000, 0.000000, 0.141329) 47 Ru ( 0.000000, 0.000000, -0.179722) 48 Ru ( 0.000000, 0.000000, 0.577865) 49 Ru ( 0.000000, 0.000000, -0.074994) 50 Ru ( 0.000000, 0.000000, 0.045796) 51 Ru ( 0.000000, 0.000000, -0.016909) 52 Ru ( 0.000000, 0.000000, -0.099525) 53 Ru ( 0.000000, 0.000000, -0.000175) 54 Ru ( 0.000000, 0.000000, 0.163538) 55 Ru ( 0.000000, 0.000000, -0.161047) 56 Ru ( 0.000000, 0.000000, 0.575857) 57 Ru ( 0.000000, 0.000000, -0.077255) 58 Ru ( 0.000000, 0.000000, 0.027431) 59 Ru ( 0.000000, 0.000000, -0.015061) 60 Ru ( 0.000000, 0.000000, -0.029195) 61 Ru ( 0.000000, 0.000000, -0.372158) 62 Ru ( 0.000000, 0.000000, -0.167657) 63 Ru ( 0.000000, 0.000000, 0.583336) 64 Ru ( 0.000000, 0.000000, -0.074062) 65 Ru ( 0.000000, 0.000000, 0.029944) 66 Ru ( 0.000000, 0.000000, 0.043259) 67 Ru ( 0.000000, 0.000000, -0.112486) 68 Ru ( 0.000000, 0.000000, 0.003775) 69 O ( 0.000000, 0.000000, -0.009238) 70 Ni ( 0.000000, 0.000000, 0.924970) 71 Ni ( 0.000000, 0.000000, 1.178745) 72 O ( 0.000000, 0.000000, 0.037823) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.708901 Potential: -535.078081 External: +0.000000 XC: -381.978771 Entropy (-ST): -1.596644 Local: +23.546875 -------------------------- Free energy: -518.397720 Extrapolated: -517.599398 Dipole-layer corrected work functions: 5.647182, 6.486851 eV Spin contamination: 1.824855 electrons Fermi level: -6.06702 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18351 0.25408 -6.01977 0.12801 0 338 -6.18019 0.25205 -6.01909 0.12747 0 339 -6.14813 0.23079 -5.93657 0.07114 0 340 -6.09815 0.19241 -5.93509 0.07032 1 337 -6.22347 0.27567 -6.07482 0.17317 1 338 -6.21491 0.27147 -5.98336 0.10075 1 339 -6.17502 0.24883 -5.93614 0.07090 1 340 -6.13003 0.21751 -5.86646 0.03954 No gap Forces in eV/Ang: 0 O -0.00003 -0.00747 -0.30544 1 O 0.00010 0.00358 0.43586 2 O -0.46868 -0.00412 -0.66644 3 O 0.46852 -0.00414 -0.66644 4 O -0.00014 0.01249 0.02643 5 O 0.00021 0.00909 0.48764 6 O -0.00679 0.01398 -0.07730 7 O 0.00662 0.01408 -0.07704 8 O -0.00859 0.03000 -0.00494 9 O 0.00347 0.00063 0.02683 10 O 0.05047 -0.00232 -0.00173 11 O -0.04970 0.00024 -0.00573 12 O -0.00009 0.00462 -0.05377 13 O 0.17106 0.00985 -0.09870 14 O 0.00012 0.01181 -0.32489 15 O -0.00008 0.01589 0.41046 16 O -0.46892 0.00047 -0.66515 17 O 0.46894 0.00045 -0.66518 18 O -0.00075 0.02465 0.02696 19 O 0.00012 -0.05959 0.50873 20 O -0.06792 0.00237 -0.03860 21 O 0.06785 0.00232 -0.03866 22 O -0.00456 -0.02301 0.08979 23 O 0.00132 0.02331 0.07119 24 O 0.03081 0.00134 -0.01486 25 O -0.03193 0.00333 -0.01798 26 O 0.00306 0.00096 -0.04947 27 O 0.06318 0.07309 -0.00862 28 O -0.06737 0.07840 -0.01101 29 O -0.00010 -0.00674 -0.33335 30 O -0.00007 -0.01676 0.40443 31 O -0.46882 0.00364 -0.66782 32 O 0.46883 0.00364 -0.66784 33 O -0.00156 -0.00017 0.02907 34 O -0.00014 0.04356 0.45413 35 O -0.01254 -0.01538 -0.07373 36 O 0.01246 -0.01557 -0.07379 37 O -0.00486 -0.09497 0.06642 38 O -0.00261 0.02799 -0.01992 39 O 0.05853 0.00460 0.00064 40 O -0.06251 -0.00100 -0.00629 41 O 0.00304 0.01103 -0.11638 42 O 0.05388 0.01365 -0.02361 43 O -0.05676 0.02128 -0.01794 44 O -0.00001 0.00000 1.52642 45 O 0.00002 -0.00226 1.52008 46 O -0.00001 0.00358 1.51635 47 Ru 0.00006 -0.00279 1.63231 48 Ru 0.00015 0.01757 -2.46683 49 Ru -0.00003 -0.00017 0.10149 50 Ru -0.00022 0.02642 -0.26917 51 Ru 0.00084 -0.02335 0.01181 52 Ru 0.00197 -0.02779 -0.06846 53 Ru -0.01530 0.13431 0.04852 54 Ru -0.00282 -0.06924 0.04203 55 Ru 0.00000 0.00319 1.64416 56 Ru 0.00001 0.00334 -2.44350 57 Ru 0.00022 -0.08419 0.28129 58 Ru -0.00015 -0.05690 -0.30911 59 Ru 0.00223 0.06180 -0.03539 60 Ru -0.00175 -0.03764 -0.01770 61 Ru 0.00112 0.01054 0.05929 62 Ru -0.00000 -0.00072 1.64217 63 Ru -0.00004 -0.02162 -2.46907 64 Ru 0.00015 0.07047 0.28846 65 Ru 0.00003 0.03116 -0.30754 66 Ru 0.00076 -0.04811 -0.02888 67 Ru 0.00431 0.00216 -0.00084 68 Ru 0.00197 0.03982 0.04384 69 O -0.01861 -0.01592 0.01811 70 Ni -0.00496 -0.15329 0.04100 71 Ni -0.01373 -0.03915 0.03137 72 O -0.07172 0.02451 0.03107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197629 -0.000033 20.148447 ( 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 -0.000947 0.027376 23.401331 ( 0.0000, 0.0000, 0.0000) 9 O 3.197998 -0.003116 22.761469 ( 0.0000, 0.0000, 0.0000) 10 O 1.242745 1.543846 21.421229 ( 0.0000, 0.0000, 0.0000) 11 O 5.152299 1.543667 21.421089 ( 0.0000, 0.0000, 0.0000) 12 O 0.000012 -0.030455 25.778523 ( 0.0000, 0.0000, 0.0000) 13 O 4.404612 1.550729 24.753418 ( 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 3.197698 3.100993 20.163159 ( 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 -0.002307 3.063550 23.404330 ( 0.0000, 0.0000, 0.0000) 23 O 3.197932 3.098525 22.585737 ( 0.0000, 0.0000, 0.0000) 24 O 1.233887 4.655865 21.416489 ( 0.0000, 0.0000, 0.0000) 25 O 5.161267 4.656093 21.416202 ( 0.0000, 0.0000, 0.0000) 26 O -0.001140 3.125718 25.823394 ( 0.0000, 0.0000, 0.0000) 27 O 4.449193 4.700443 24.705797 ( 0.0000, 0.0000, 0.0000) 28 O 1.945889 4.699837 24.704833 ( 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 3.197611 6.223682 20.163255 ( 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 -0.000285 6.245973 23.377647 ( 0.0000, 0.0000, 0.0000) 38 O 3.197824 6.228698 22.574918 ( 0.0000, 0.0000, 0.0000) 39 O 1.241672 7.784437 21.420843 ( 0.0000, 0.0000, 0.0000) 40 O 5.153575 7.784471 21.420954 ( 0.0000, 0.0000, 0.0000) 41 O 0.001276 6.219728 26.018433 ( 0.0000, 0.0000, 0.0000) 42 O 4.419468 7.744319 24.714661 ( 0.0000, 0.0000, 0.0000) 43 O 1.974741 7.743054 24.711419 ( 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 -0.000152 0.001082 21.442490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197466 1.512498 21.457915 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195997 -0.004384 24.974530 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001262 1.554782 24.725324 ( 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 -0.000344 3.098413 21.445844 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197646 4.660750 21.411769 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000372 4.739017 24.779160 ( 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 -0.000072 6.221962 21.421372 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197538 7.815555 21.458874 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000188 7.693622 24.749529 ( 0.0000, 0.0000, 0.0000) 69 O 3.187581 -0.053654 26.662362 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197479 6.202924 24.546399 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197201 3.141765 24.546831 ( 0.0000, 0.0000, 2.8000) 72 O 1.986862 1.550671 24.742839 ( 0.0000, 0.0000, 0.0000) 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 17:55:31 -2.58 +inf -517.647027 3 1 +3.8558 iter: 2 17:56:37 -3.08 -2.82 -517.774454 4 1 +3.8565 iter: 3 17:57:42 -3.31 -2.48 -518.126847 3 1 +3.1080 iter: 4 17:58:47 -3.58 -2.25 -517.598892 3 1 +3.5680 iter: 5 17:59:52 -4.12 -3.12 -517.597449 3 1 +3.7653 iter: 6 18:00:57 -4.54 -3.44 -517.600405 2 1 +3.8106 iter: 7 18:02:02 -4.87 -3.50 -517.602770 2 1 +3.7828 iter: 8 18:03:07 -5.43 -3.50 -517.600700 2 1 +3.7996 iter: 9 18:04:12 -5.55 -3.79 -517.601472 2 1 +3.7924 iter: 10 18:05:17 -5.47 -3.72 -517.601259 3 1 +3.8014 iter: 11 18:06:22 -5.74 -3.92 -517.600761 2 1 +3.7976 iter: 12 18:07:27 -6.05 -4.06 -517.600642 2 1 +3.8029 iter: 13 18:08:31 -6.49 -4.29 -517.601115 2 1 +3.7977 iter: 14 18:09:37 -6.71 -4.04 -517.600487 2 1 +3.8055 iter: 15 18:10:42 -7.08 -4.27 -517.600639 2 1 +3.8053 iter: 16 18:11:47 -7.29 -4.36 -517.600684 2 1 +3.8076 iter: 17 18:12:51 -7.40 -4.33 -517.600692 2 1 +3.8058 Converged after 17 iterations. Dipole moment: (-59.941357, -43.190329, -0.272088) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.803501) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002026) 1 O ( 0.000000, 0.000000, 0.026409) 2 O ( 0.000000, 0.000000, -0.011433) 3 O ( 0.000000, 0.000000, -0.011435) 4 O ( 0.000000, 0.000000, -0.021038) 5 O ( 0.000000, 0.000000, 0.001353) 6 O ( 0.000000, 0.000000, -0.000775) 7 O ( 0.000000, 0.000000, -0.000776) 8 O ( 0.000000, 0.000000, -0.000984) 9 O ( 0.000000, 0.000000, -0.012720) 10 O ( 0.000000, 0.000000, -0.000257) 11 O ( 0.000000, 0.000000, -0.000308) 12 O ( 0.000000, 0.000000, 0.043382) 13 O ( 0.000000, 0.000000, 0.038157) 14 O ( 0.000000, 0.000000, -0.000868) 15 O ( 0.000000, 0.000000, 0.024514) 16 O ( 0.000000, 0.000000, -0.010943) 17 O ( 0.000000, 0.000000, -0.010944) 18 O ( 0.000000, 0.000000, -0.005113) 19 O ( 0.000000, 0.000000, 0.000502) 20 O ( 0.000000, 0.000000, -0.000948) 21 O ( 0.000000, 0.000000, -0.000944) 22 O ( 0.000000, 0.000000, 0.008577) 23 O ( 0.000000, 0.000000, 0.068126) 24 O ( 0.000000, 0.000000, -0.000596) 25 O ( 0.000000, 0.000000, -0.000625) 26 O ( 0.000000, 0.000000, -0.020697) 27 O ( 0.000000, 0.000000, 0.043220) 28 O ( 0.000000, 0.000000, 0.043310) 29 O ( 0.000000, 0.000000, -0.001569) 30 O ( 0.000000, 0.000000, 0.024703) 31 O ( 0.000000, 0.000000, -0.011804) 32 O ( 0.000000, 0.000000, -0.011803) 33 O ( 0.000000, 0.000000, -0.005805) 34 O ( 0.000000, 0.000000, 0.001679) 35 O ( 0.000000, 0.000000, -0.000630) 36 O ( 0.000000, 0.000000, -0.000630) 37 O ( 0.000000, 0.000000, -0.007219) 38 O ( 0.000000, 0.000000, 0.062258) 39 O ( 0.000000, 0.000000, 0.000115) 40 O ( 0.000000, 0.000000, 0.000101) 41 O ( 0.000000, 0.000000, -0.023604) 42 O ( 0.000000, 0.000000, 0.023479) 43 O ( 0.000000, 0.000000, 0.023633) 44 O ( 0.000000, 0.000000, 0.140367) 45 O ( 0.000000, 0.000000, 0.139426) 46 O ( 0.000000, 0.000000, 0.140850) 47 Ru ( 0.000000, 0.000000, -0.180677) 48 Ru ( 0.000000, 0.000000, 0.576899) 49 Ru ( 0.000000, 0.000000, -0.074942) 50 Ru ( 0.000000, 0.000000, 0.045918) 51 Ru ( 0.000000, 0.000000, -0.016185) 52 Ru ( 0.000000, 0.000000, -0.099382) 53 Ru ( 0.000000, 0.000000, 0.000671) 54 Ru ( 0.000000, 0.000000, 0.162637) 55 Ru ( 0.000000, 0.000000, -0.161902) 56 Ru ( 0.000000, 0.000000, 0.574853) 57 Ru ( 0.000000, 0.000000, -0.077447) 58 Ru ( 0.000000, 0.000000, 0.027738) 59 Ru ( 0.000000, 0.000000, -0.015105) 60 Ru ( 0.000000, 0.000000, -0.028651) 61 Ru ( 0.000000, 0.000000, -0.373849) 62 Ru ( 0.000000, 0.000000, -0.168434) 63 Ru ( 0.000000, 0.000000, 0.582304) 64 Ru ( 0.000000, 0.000000, -0.074321) 65 Ru ( 0.000000, 0.000000, 0.030188) 66 Ru ( 0.000000, 0.000000, 0.042928) 67 Ru ( 0.000000, 0.000000, -0.112966) 68 Ru ( 0.000000, 0.000000, 0.004460) 69 O ( 0.000000, 0.000000, -0.008448) 70 Ni ( 0.000000, 0.000000, 0.927165) 71 Ni ( 0.000000, 0.000000, 1.181568) 72 O ( 0.000000, 0.000000, 0.038165) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.488985 Potential: -535.709157 External: +0.000000 XC: -382.115434 Entropy (-ST): -1.601384 Local: +23.535605 -------------------------- Free energy: -518.401384 Extrapolated: -517.600692 Dipole-layer corrected work functions: 5.647630, 6.473122 eV Spin contamination: 1.829127 electrons Fermi level: -6.06038 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17744 0.25442 -6.01266 0.12764 0 338 -6.17286 0.25163 -6.01217 0.12726 0 339 -6.14263 0.23159 -5.92921 0.07074 0 340 -6.08918 0.19050 -5.92831 0.07024 1 337 -6.21473 0.27466 -6.06826 0.17323 1 338 -6.20774 0.27120 -5.97678 0.10080 1 339 -6.16808 0.24865 -5.92939 0.07084 1 340 -6.12317 0.21734 -5.86283 0.04060 No gap Forces in eV/Ang: 0 O 0.00002 -0.00796 -0.30641 1 O 0.00005 0.00439 0.43578 2 O -0.46907 -0.00413 -0.66627 3 O 0.46902 -0.00415 -0.66628 4 O -0.00048 -0.00357 -0.00719 5 O 0.00012 0.00365 0.47210 6 O -0.00975 0.01250 -0.07346 7 O 0.00968 0.01256 -0.07332 8 O -0.00378 -0.00230 -0.00118 9 O 0.00153 0.00204 -0.00289 10 O -0.00139 0.00258 0.00434 11 O 0.00107 0.00222 0.00242 12 O -0.00176 -0.00237 0.01495 13 O -0.00186 0.02345 0.05375 14 O 0.00004 0.01214 -0.32577 15 O -0.00006 0.01567 0.41018 16 O -0.46940 0.00040 -0.66534 17 O 0.46939 0.00041 -0.66535 18 O -0.00056 -0.00251 -0.00132 19 O 0.00037 -0.05973 0.49728 20 O -0.06735 0.00266 -0.03863 21 O 0.06723 0.00250 -0.03870 22 O -0.00216 -0.00193 -0.00325 23 O -0.00053 -0.00759 -0.00024 24 O 0.00343 0.00206 0.00106 25 O -0.00361 0.00258 -0.00038 26 O -0.00374 0.00751 0.00342 27 O 0.00283 -0.00019 -0.01579 28 O -0.00555 -0.00257 -0.02025 29 O -0.00001 -0.00767 -0.33484 30 O -0.00001 -0.01586 0.40499 31 O -0.46918 0.00361 -0.66763 32 O 0.46920 0.00359 -0.66764 33 O 0.00012 0.00648 -0.00234 34 O 0.00003 0.04086 0.44309 35 O -0.01506 -0.01457 -0.07094 36 O 0.01493 -0.01453 -0.07105 37 O -0.00229 0.00995 -0.01152 38 O 0.00089 0.00677 0.00881 39 O -0.00147 0.00290 0.00759 40 O 0.00204 0.00288 0.00582 41 O -0.00713 0.01324 -0.00251 42 O -0.01803 -0.00733 0.00507 43 O 0.01857 -0.00596 0.00241 44 O 0.00002 0.00012 1.52339 45 O 0.00002 -0.00239 1.51771 46 O -0.00002 0.00370 1.51400 47 Ru 0.00002 -0.00270 1.63272 48 Ru 0.00004 0.01670 -2.46757 49 Ru -0.00007 -0.00355 0.12678 50 Ru -0.00019 0.02682 -0.27448 51 Ru -0.00058 -0.00553 0.00062 52 Ru -0.00089 0.00684 0.00023 53 Ru 0.00162 0.01685 0.00958 54 Ru -0.00003 -0.01198 0.02700 55 Ru 0.00000 0.00325 1.64495 56 Ru 0.00004 0.00330 -2.44515 57 Ru 0.00019 -0.07975 0.28531 58 Ru -0.00005 -0.05608 -0.31292 59 Ru 0.00085 0.00619 0.00498 60 Ru 0.00016 -0.00669 0.00431 61 Ru -0.00252 -0.01893 -0.00848 62 Ru -0.00002 -0.00083 1.64304 63 Ru -0.00006 -0.02131 -2.47022 64 Ru 0.00010 0.06684 0.30329 65 Ru 0.00015 0.03320 -0.31195 66 Ru -0.00025 0.00198 0.00897 67 Ru 0.00067 0.00121 0.00093 68 Ru -0.00247 0.01016 -0.01460 69 O 0.01141 -0.01010 0.01519 70 Ni 0.00111 0.00538 0.00029 71 Ni -0.00160 0.00096 0.01568 72 O 0.00611 0.00330 0.04015 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197598 0.000113 20.147628 ( 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 -0.001140 0.027446 23.402388 ( 0.0000, 0.0000, 0.0000) 9 O 3.197976 -0.002960 22.761914 ( 0.0000, 0.0000, 0.0000) 10 O 1.242535 1.543998 21.421516 ( 0.0000, 0.0000, 0.0000) 11 O 5.152410 1.543758 21.421387 ( 0.0000, 0.0000, 0.0000) 12 O -0.000079 -0.030549 25.779943 ( 0.0000, 0.0000, 0.0000) 13 O 4.403844 1.551331 24.758297 ( 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 3.197691 3.100785 20.163088 ( 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 -0.002621 3.062957 23.404284 ( 0.0000, 0.0000, 0.0000) 23 O 3.197952 3.098169 22.584994 ( 0.0000, 0.0000, 0.0000) 24 O 1.233708 4.656106 21.417120 ( 0.0000, 0.0000, 0.0000) 25 O 5.161441 4.656375 21.416809 ( 0.0000, 0.0000, 0.0000) 26 O -0.001663 3.128051 25.824349 ( 0.0000, 0.0000, 0.0000) 27 O 4.449405 4.701016 24.701852 ( 0.0000, 0.0000, 0.0000) 28 O 1.945514 4.700188 24.700802 ( 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 3.197645 6.224096 20.163060 ( 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 -0.000273 6.248407 23.377125 ( 0.0000, 0.0000, 0.0000) 38 O 3.197958 6.229389 22.574115 ( 0.0000, 0.0000, 0.0000) 39 O 1.241494 7.785002 21.420922 ( 0.0000, 0.0000, 0.0000) 40 O 5.153778 7.785064 21.421111 ( 0.0000, 0.0000, 0.0000) 41 O 0.000877 6.218869 26.020061 ( 0.0000, 0.0000, 0.0000) 42 O 4.419170 7.744012 24.715921 ( 0.0000, 0.0000, 0.0000) 43 O 1.975065 7.742786 24.712516 ( 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 -0.000185 0.001424 21.443276 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197378 1.512295 21.457936 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195919 -0.004940 24.976451 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001614 1.555426 24.726842 ( 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 -0.000400 3.098416 21.446362 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197686 4.660969 21.411199 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000535 4.739690 24.778913 ( 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 -0.000063 6.222810 21.421840 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197548 7.816331 21.458443 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000229 7.693369 24.750564 ( 0.0000, 0.0000, 0.0000) 69 O 3.188532 -0.055114 26.663926 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197518 6.203950 24.544693 ( 0.0000, 0.0000, 2.8000) 71 Ni 3.197138 3.141930 24.545852 ( 0.0000, 0.0000, 2.8000) 72 O 1.987220 1.550383 24.745651 ( 0.0000, 0.0000, 0.0000) 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 18:15:10 -3.61 +inf -517.618381 3 1 +3.7469 iter: 2 18:16:16 -3.41 -3.10 -518.569819 3 1 +4.1335 iter: 3 18:17:21 -3.44 -2.07 -517.597653 3 1 +3.8450 iter: 4 18:18:26 -4.08 -3.34 -517.602763 3 1 +3.8089 iter: 5 18:19:31 -4.60 -3.90 -517.602307 2 1 +3.8027 iter: 6 18:20:36 -5.15 -4.04 -517.601746 2 1 +3.8162 iter: 7 18:21:41 -5.73 -3.95 -517.601820 2 1 +3.8156 iter: 8 18:22:46 -5.98 -4.12 -517.602136 2 1 +3.8068 iter: 9 18:23:51 -6.52 -4.20 -517.601809 2 1 +3.8115 iter: 10 18:24:56 -6.63 -4.35 -517.601873 2 1 +3.8136 iter: 11 18:26:01 -6.68 -4.51 -517.601828 2 1 +3.8111 iter: 12 18:27:07 -7.16 -4.60 -517.601969 2 1 +3.8108 iter: 13 18:28:12 -7.52 -4.71 -517.601816 2 1 +3.8126 Converged after 13 iterations. Dipole moment: (-59.830815, -43.062462, -0.272231) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.810012) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002001) 1 O ( 0.000000, 0.000000, 0.026291) 2 O ( 0.000000, 0.000000, -0.011517) 3 O ( 0.000000, 0.000000, -0.011520) 4 O ( 0.000000, 0.000000, -0.020976) 5 O ( 0.000000, 0.000000, 0.001328) 6 O ( 0.000000, 0.000000, -0.000794) 7 O ( 0.000000, 0.000000, -0.000795) 8 O ( 0.000000, 0.000000, -0.000876) 9 O ( 0.000000, 0.000000, -0.012757) 10 O ( 0.000000, 0.000000, -0.000255) 11 O ( 0.000000, 0.000000, -0.000305) 12 O ( 0.000000, 0.000000, 0.043571) 13 O ( 0.000000, 0.000000, 0.038401) 14 O ( 0.000000, 0.000000, -0.000828) 15 O ( 0.000000, 0.000000, 0.024402) 16 O ( 0.000000, 0.000000, -0.011020) 17 O ( 0.000000, 0.000000, -0.011021) 18 O ( 0.000000, 0.000000, -0.005082) 19 O ( 0.000000, 0.000000, 0.000506) 20 O ( 0.000000, 0.000000, -0.000961) 21 O ( 0.000000, 0.000000, -0.000957) 22 O ( 0.000000, 0.000000, 0.008710) 23 O ( 0.000000, 0.000000, 0.068479) 24 O ( 0.000000, 0.000000, -0.000606) 25 O ( 0.000000, 0.000000, -0.000634) 26 O ( 0.000000, 0.000000, -0.021290) 27 O ( 0.000000, 0.000000, 0.043431) 28 O ( 0.000000, 0.000000, 0.043545) 29 O ( 0.000000, 0.000000, -0.001534) 30 O ( 0.000000, 0.000000, 0.024594) 31 O ( 0.000000, 0.000000, -0.011889) 32 O ( 0.000000, 0.000000, -0.011888) 33 O ( 0.000000, 0.000000, -0.005769) 34 O ( 0.000000, 0.000000, 0.001703) 35 O ( 0.000000, 0.000000, -0.000650) 36 O ( 0.000000, 0.000000, -0.000648) 37 O ( 0.000000, 0.000000, -0.007126) 38 O ( 0.000000, 0.000000, 0.062542) 39 O ( 0.000000, 0.000000, 0.000111) 40 O ( 0.000000, 0.000000, 0.000096) 41 O ( 0.000000, 0.000000, -0.023775) 42 O ( 0.000000, 0.000000, 0.023714) 43 O ( 0.000000, 0.000000, 0.023860) 44 O ( 0.000000, 0.000000, 0.141335) 45 O ( 0.000000, 0.000000, 0.140393) 46 O ( 0.000000, 0.000000, 0.141803) 47 Ru ( 0.000000, 0.000000, -0.182850) 48 Ru ( 0.000000, 0.000000, 0.580514) 49 Ru ( 0.000000, 0.000000, -0.075563) 50 Ru ( 0.000000, 0.000000, 0.046087) 51 Ru ( 0.000000, 0.000000, -0.015980) 52 Ru ( 0.000000, 0.000000, -0.099152) 53 Ru ( 0.000000, 0.000000, 0.000599) 54 Ru ( 0.000000, 0.000000, 0.161027) 55 Ru ( 0.000000, 0.000000, -0.163731) 56 Ru ( 0.000000, 0.000000, 0.578313) 57 Ru ( 0.000000, 0.000000, -0.077968) 58 Ru ( 0.000000, 0.000000, 0.027963) 59 Ru ( 0.000000, 0.000000, -0.014971) 60 Ru ( 0.000000, 0.000000, -0.027944) 61 Ru ( 0.000000, 0.000000, -0.374872) 62 Ru ( 0.000000, 0.000000, -0.170304) 63 Ru ( 0.000000, 0.000000, 0.585904) 64 Ru ( 0.000000, 0.000000, -0.074919) 65 Ru ( 0.000000, 0.000000, 0.030438) 66 Ru ( 0.000000, 0.000000, 0.042641) 67 Ru ( 0.000000, 0.000000, -0.112686) 68 Ru ( 0.000000, 0.000000, 0.007063) 69 O ( 0.000000, 0.000000, -0.008877) 70 Ni ( 0.000000, 0.000000, 0.927932) 71 Ni ( 0.000000, 0.000000, 1.183617) 72 O ( 0.000000, 0.000000, 0.038440) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.387910 Potential: -535.638577 External: +0.000000 XC: -382.094790 Entropy (-ST): -1.599320 Local: +23.543300 -------------------------- Free energy: -518.401476 Extrapolated: -517.601816 Dipole-layer corrected work functions: 5.647624, 6.473549 eV Spin contamination: 1.837934 electrons Fermi level: -6.06059 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17713 0.25410 -6.01303 0.12776 0 338 -6.17305 0.25161 -6.01252 0.12737 0 339 -6.14440 0.23269 -5.92941 0.07073 0 340 -6.09028 0.19123 -5.92775 0.06981 1 337 -6.21590 0.27512 -6.06850 0.17325 1 338 -6.20824 0.27135 -5.97677 0.10064 1 339 -6.16885 0.24900 -5.92878 0.07038 1 340 -6.12380 0.21765 -5.86132 0.03999 No gap Forces in eV/Ang: 0 O -0.00004 -0.00762 -0.30659 1 O 0.00007 0.00447 0.43684 2 O -0.47001 -0.00402 -0.66607 3 O 0.46992 -0.00403 -0.66608 4 O -0.00022 0.00424 0.00594 5 O 0.00013 0.00519 0.48223 6 O -0.00901 0.01345 -0.07526 7 O 0.00896 0.01353 -0.07517 8 O -0.00646 0.01306 0.01186 9 O 0.00355 0.00493 0.01051 10 O 0.01330 -0.00118 0.00112 11 O -0.01445 -0.00040 -0.00043 12 O 0.00127 -0.00369 -0.01330 13 O 0.04291 0.01267 -0.01984 14 O 0.00006 0.01223 -0.32623 15 O -0.00007 0.01573 0.41022 16 O -0.47028 0.00026 -0.66504 17 O 0.47028 0.00026 -0.66506 18 O -0.00057 0.00428 0.00363 19 O 0.00024 -0.05825 0.50687 20 O -0.06776 0.00244 -0.03848 21 O 0.06767 0.00236 -0.03844 22 O -0.00261 -0.01171 0.02730 23 O 0.00089 -0.00198 0.01104 24 O 0.00746 0.00360 -0.00798 25 O -0.00701 0.00429 -0.00999 26 O 0.00142 0.00541 -0.00575 27 O 0.00420 0.02623 -0.00488 28 O -0.01050 0.02667 -0.00818 29 O -0.00005 -0.00763 -0.33499 30 O -0.00001 -0.01626 0.40474 31 O -0.47002 0.00367 -0.66747 32 O 0.47004 0.00365 -0.66748 33 O -0.00041 0.00440 0.00462 34 O -0.00002 0.04112 0.45306 35 O -0.01436 -0.01539 -0.07284 36 O 0.01426 -0.01546 -0.07298 37 O -0.00253 -0.03693 0.02030 38 O -0.00060 0.01069 -0.01541 39 O 0.01775 0.00700 0.00335 40 O -0.01817 0.00526 -0.00027 41 O -0.00306 0.01667 -0.04038 42 O 0.01356 0.00861 -0.00188 43 O -0.01548 0.01018 -0.00037 44 O 0.00001 0.00029 1.52568 45 O 0.00002 -0.00235 1.52001 46 O -0.00002 0.00343 1.51633 47 Ru 0.00004 -0.00237 1.63285 48 Ru 0.00008 0.01714 -2.46785 49 Ru 0.00002 -0.00192 0.11079 50 Ru -0.00029 0.02690 -0.27144 51 Ru -0.00014 -0.00071 -0.00223 52 Ru 0.00148 -0.00645 -0.00950 53 Ru -0.00182 0.03870 -0.01656 54 Ru 0.00091 -0.02499 0.01762 55 Ru 0.00000 0.00313 1.64526 56 Ru 0.00003 0.00296 -2.44518 57 Ru 0.00023 -0.07976 0.28281 58 Ru -0.00006 -0.05653 -0.30837 59 Ru 0.00080 0.02189 -0.01591 60 Ru -0.00144 -0.00787 -0.00471 61 Ru 0.00303 0.00636 0.00181 62 Ru -0.00001 -0.00105 1.64311 63 Ru -0.00005 -0.02133 -2.47031 64 Ru -0.00001 0.06697 0.29817 65 Ru 0.00010 0.03256 -0.30929 66 Ru 0.00029 -0.02458 -0.01809 67 Ru 0.00139 -0.00119 0.00079 68 Ru 0.00125 0.01805 0.00706 69 O -0.00159 -0.01554 0.02617 70 Ni -0.00215 -0.02838 0.01867 71 Ni -0.00584 -0.00315 0.01745 72 O -0.00672 0.00921 0.04107 Writing to Ni-BD24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.721 4.721 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 265.291 265.291 0.9% | Hamiltonian: 11.401 0.007 0.0% | Atomic: 0.009 0.009 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.010 0.010 0.0% | Communicate: 5.335 5.335 0.0% | Hartree integrate/restrict: 0.119 0.119 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.897 1.042 0.0% | Communicate bwd 0: 0.345 0.345 0.0% | Communicate bwd 1: 0.400 0.400 0.0% | Communicate fwd 0: 0.310 0.310 0.0% | Communicate fwd 1: 0.393 0.393 0.0% | fft: 0.183 0.183 0.0% | fft2: 0.224 0.224 0.0% | XC 3D grid: 3.014 3.014 0.0% | vbar: 0.010 0.010 0.0% | LCAO initialization: 48.945 4.156 0.0% | LCAO eigensolver: 22.033 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.642 6.642 0.0% | Orbital Layouts: 15.300 15.300 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 19.452 19.452 0.1% | Set positions (LCAO WFS): 3.303 2.576 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: 0.382 0.382 0.0% | mktci: 0.340 0.340 0.0% | Redistribute: 0.023 0.023 0.0% | SCF-cycle: 29456.891 1870.590 6.1% |-| Davidson: 27128.274 4765.718 15.6% |-----| Apply hamiltonian: 742.753 742.753 2.4% || Subspace diag: 3881.532 0.279 0.0% | calc_h_matrix: 1558.430 1033.979 3.4% || Apply hamiltonian: 524.452 524.452 1.7% || diagonalize: 293.772 293.772 1.0% | rotate_psi: 2029.050 2029.050 6.6% |--| calc. matrices: 11257.023 8064.804 26.3% |----------| Apply hamiltonian: 3192.219 3192.219 10.4% |---| diagonalize: 2403.175 2403.175 7.8% |--| rotate_psi: 4078.074 4078.074 13.3% |----| Density: 62.629 0.014 0.0% | Atomic density matrices: 8.917 8.917 0.0% | Mix: 3.287 3.287 0.0% | Multipole moments: 0.669 0.669 0.0% | Pseudo density: 49.742 49.728 0.2% | Symmetrize density: 0.014 0.014 0.0% | Hamiltonian: 293.086 0.172 0.0% | Atomic: 0.284 0.280 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.271 0.271 0.0% | Communicate: 136.398 136.398 0.4% | Hartree integrate/restrict: 3.126 3.126 0.0% | Poisson: 74.927 26.949 0.1% | Communicate bwd 0: 8.970 8.970 0.0% | Communicate bwd 1: 10.333 10.333 0.0% | Communicate fwd 0: 8.045 8.045 0.0% | Communicate fwd 1: 10.019 10.019 0.0% | fft: 4.862 4.862 0.0% | fft2: 5.749 5.749 0.0% | XC 3D grid: 77.653 77.653 0.3% | vbar: 0.254 0.254 0.0% | Orthonormalize: 102.312 0.023 0.0% | calc_s_matrix: 17.913 17.913 0.1% | inverse-cholesky: 46.383 46.383 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 37.990 37.990 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 832.910 832.910 2.7% || ------------------------------------------------------------------- Total: 30620.183 100.0% Memory usage: 496.64 MiB Date: Fri Jun 10 18:28:30 2022