___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node487.cluster Date: Thu Oct 20 02:45:45 2022 Arch: x86_64 Pid: 3605 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2814596.488686 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 102.22 MiB Calculator: 437.70 MiB Density: 13.26 MiB Arrays: 4.20 MiB Localized functions: 7.89 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 420.80 MiB Arrays psit_nG: 293.20 MiB Eigensolver: 125.45 MiB Projections: 1.04 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 510 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set O ONi O O O H Ru Ni 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 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 3.194992 -0.014337 20.138885 ( 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 0.003743 -0.036741 23.355918 ( 0.0000, 0.0000, 0.0000) 9 O 3.189698 -0.030253 22.753191 ( 0.0000, 0.0000, 0.0000) 10 O 1.235669 1.536510 21.435347 ( 0.0000, 0.0000, 0.0000) 11 O 5.154963 1.534997 21.434883 ( 0.0000, 0.0000, 0.0000) 12 O -0.002467 0.074918 25.804360 ( 0.0000, 0.0000, 0.0000) 13 O 4.417205 1.545286 24.707779 ( 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 3.198322 3.079472 20.159004 ( 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 -0.004497 3.072668 23.409354 ( 0.0000, 0.0000, 0.0000) 23 O 3.197442 3.076072 22.545106 ( 0.0000, 0.0000, 0.0000) 24 O 1.239083 4.647343 21.410074 ( 0.0000, 0.0000, 0.0000) 25 O 5.147781 4.649049 21.411084 ( 0.0000, 0.0000, 0.0000) 26 O -0.043905 3.157457 25.959761 ( 0.0000, 0.0000, 0.0000) 27 O 4.379491 4.746947 24.680882 ( 0.0000, 0.0000, 0.0000) 28 O 2.010073 4.727400 24.710160 ( 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 3.195816 6.209667 20.166486 ( 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 -0.009200 6.201490 23.320530 ( 0.0000, 0.0000, 0.0000) 38 O 3.180400 6.191372 22.599668 ( 0.0000, 0.0000, 0.0000) 39 O 1.247836 7.764798 21.406778 ( 0.0000, 0.0000, 0.0000) 40 O 5.137214 7.764730 21.404583 ( 0.0000, 0.0000, 0.0000) 41 O -0.003098 6.241923 25.745569 ( 0.0000, 0.0000, 0.0000) 42 O 4.394956 7.733421 24.643100 ( 0.0000, 0.0000, 0.0000) 43 O 1.995396 7.734199 24.647881 ( 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 -0.003014 -0.026080 21.454709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196956 1.497279 21.434592 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200031 -0.005276 24.936948 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003452 1.490452 24.661149 ( 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 -0.002168 3.083279 21.457403 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195404 4.675207 21.397037 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004995 6.177752 21.452992 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190569 7.777938 21.438242 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204464 6.198795 25.077075 ( 0.0000, 0.0000, 0.0000) 68 O 3.214621 6.298012 26.727084 ( 0.0000, 0.0000, 0.0000) 69 O 3.199562 -0.079637 26.606578 ( 0.0000, 0.0000, 0.0000) 70 O 1.980711 1.564855 24.717966 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.002140 7.727252 24.617192 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004511 4.764890 24.617355 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.210764 3.168233 24.486141 ( 0.0000, 0.0000, 1.1000) 74 H 0.673351 3.159561 26.560810 ( 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 02:47:00 +0.75 +inf -658.948368 3 1 +0.1850 iter: 2 02:47:54 -0.27 -0.99 -639.816624 37 1 +0.1360 iter: 3 02:48:48 -0.49 -1.01 -698.148577 35 1 +0.5877 iter: 4 02:49:42 -0.69 -0.98 -588.249858 36 1 +0.2047 iter: 5 02:50:36 -0.79 -1.10 -561.929267 39 1 +0.1991 iter: 6 02:51:30 -0.89 -1.20 -586.724889 37 1 +0.9285 iter: 7 02:52:24 -1.01 -1.16 -602.137403 4 1 +0.0170 iter: 8 02:53:18 -1.33 -1.12 -539.923331 33 1 +0.1183 iter: 9 02:54:12 -1.36 -1.31 -532.856331 37 1 +0.0828 iter: 10 02:55:06 -1.72 -1.38 -532.282239 4 1 +0.1323 iter: 11 02:56:01 -1.61 -1.39 -541.463390 4 1 +0.1220 iter: 12 02:56:55 -1.80 -1.35 -527.352537 4 1 +0.0766 iter: 13 02:57:49 -2.17 -1.48 -525.793974 3 1 +0.0701 iter: 14 02:58:43 -2.75 -1.51 -525.544476 3 1 +0.1042 iter: 15 02:59:37 -2.37 -1.51 -524.700273 4 1 +0.0868 iter: 16 03:00:31 -1.92 -1.56 -523.715508 4 1 +0.1011 iter: 17 03:01:25 -1.97 -1.65 -523.566113 4 1 +0.1341 iter: 18 03:02:19 -2.33 -1.70 -524.042261 4 1 +0.1103 iter: 19 03:03:13 -2.77 -1.73 -524.071727 4 1 +0.1489 iter: 20 03:04:07 -2.84 -1.74 -523.743442 4 1 +0.1817 iter: 21 03:05:01 -2.64 -1.83 -523.908414 3 1 +0.2708 iter: 22 03:05:55 -2.47 -1.94 -524.204600 4 1 +0.1801 iter: 23 03:06:49 -2.54 -2.11 -525.361811 3 1 +0.0346 iter: 24 03:07:42 -2.68 -1.97 -524.812759 3 1 +0.1089 iter: 25 03:08:36 -3.07 -1.99 -524.010605 3 1 +0.1134 iter: 26 03:09:30 -2.91 -2.20 -523.842429 3 1 +0.1942 iter: 27 03:10:24 -2.80 -2.30 -523.872496 3 1 +0.1068 iter: 28 03:11:17 -3.12 -2.28 -523.710908 3 1 +0.1745 iter: 29 03:12:11 -3.38 -2.42 -523.694554 3 1 +0.1771 iter: 30 03:13:05 -3.77 -2.43 -523.679078 3 1 +0.2549 iter: 31 03:13:59 -3.88 -2.46 -523.725443 3 1 +0.0934 iter: 32 03:14:53 -3.61 -2.40 -523.653717 3 1 +0.2068 iter: 33 03:15:47 -3.78 -2.52 -523.616393 3 1 +0.1658 iter: 34 03:16:40 -3.71 -2.60 -523.615230 3 1 +0.1819 iter: 35 03:17:34 -3.70 -2.62 -523.595394 3 1 +0.2591 iter: 36 03:18:28 -4.06 -2.71 -523.589513 3 1 +0.2602 iter: 37 03:19:22 -4.00 -2.74 -523.592480 3 1 +0.3827 iter: 38 03:20:16 -3.99 -2.77 -523.583056 2 1 +0.0693 iter: 39 03:21:10 -4.13 -2.79 -523.585673 2 1 -0.0387 iter: 40 03:22:03 -4.44 -2.80 -523.585131 2 1 -0.0430 iter: 41 03:22:57 -4.56 -2.82 -523.592509 2 1 -0.0333 iter: 42 03:23:51 -4.56 -2.80 -523.591856 2 1 -0.0330 iter: 43 03:24:45 -4.81 -2.84 -523.593746 2 1 -0.0202 iter: 44 03:25:39 -4.70 -2.84 -523.597347 2 1 -0.0443 iter: 45 03:26:33 -4.72 -2.84 -523.592179 3 1 -0.0357 iter: 46 03:27:27 -4.86 -2.89 -523.591077 2 1 -0.0388 iter: 47 03:28:21 -4.65 -2.91 -523.588402 3 1 -0.0382 iter: 48 03:29:14 -4.76 -2.95 -523.586216 2 1 -0.0292 iter: 49 03:30:08 -4.76 -2.97 -523.585552 2 1 -0.0058 iter: 50 03:31:02 -4.66 -2.98 -523.581231 2 1 -0.0319 iter: 51 03:31:56 -4.87 -3.02 -523.580208 2 1 -0.0218 iter: 52 03:32:50 -4.82 -3.04 -523.579589 2 1 -0.0540 iter: 53 03:33:44 -4.74 -3.02 -523.576761 2 1 -0.0519 iter: 54 03:34:38 -5.09 -3.08 -523.576238 2 1 -0.0548 iter: 55 03:35:31 -5.12 -3.09 -523.574567 2 1 -0.0567 iter: 56 03:36:25 -5.14 -3.13 -523.574112 2 1 -0.0577 iter: 57 03:37:19 -5.30 -3.14 -523.573491 2 1 -0.0544 iter: 58 03:38:13 -5.28 -3.16 -523.572799 2 1 -0.0516 iter: 59 03:39:06 -5.39 -3.18 -523.572286 2 1 -0.0518 iter: 60 03:40:00 -5.46 -3.20 -523.572395 2 1 -0.0450 iter: 61 03:40:54 -5.40 -3.20 -523.571521 2 1 -0.0395 iter: 62 03:41:48 -5.65 -3.24 -523.571524 2 1 -0.0407 iter: 63 03:42:42 -5.59 -3.25 -523.571116 2 1 -0.0315 iter: 64 03:43:36 -5.57 -3.28 -523.571087 2 1 -0.0471 iter: 65 03:44:29 -5.69 -3.28 -523.570953 2 1 -0.0446 iter: 66 03:45:23 -5.66 -3.29 -523.570794 2 1 -0.0431 iter: 67 03:46:17 -5.64 -3.31 -523.570663 2 1 -0.0341 iter: 68 03:47:11 -5.71 -3.32 -523.570653 2 1 -0.0463 iter: 69 03:48:05 -5.63 -3.33 -523.570536 2 1 -0.0339 iter: 70 03:48:58 -5.84 -3.33 -523.570408 2 1 -0.0590 iter: 71 03:49:52 -5.71 -3.35 -523.570316 2 1 -0.0569 iter: 72 03:50:46 -5.71 -3.36 -523.570207 2 1 -0.0599 iter: 73 03:51:40 -5.89 -3.38 -523.570218 2 1 -0.0582 iter: 74 03:52:34 -5.87 -3.38 -523.570099 2 1 -0.0550 iter: 75 03:53:27 -5.97 -3.41 -523.570071 2 1 -0.0525 iter: 76 03:54:21 -5.98 -3.42 -523.570059 2 1 -0.0494 iter: 77 03:55:15 -6.01 -3.45 -523.570072 2 1 -0.0491 iter: 78 03:56:09 -6.16 -3.46 -523.570070 2 1 -0.0487 iter: 79 03:57:03 -6.10 -3.48 -523.570114 2 1 -0.0480 iter: 80 03:57:57 -6.07 -3.51 -523.570156 2 1 -0.0489 iter: 81 03:58:51 -6.16 -3.53 -523.570266 2 1 -0.0480 iter: 82 03:59:44 -6.14 -3.54 -523.570308 2 1 -0.0496 iter: 83 04:00:38 -6.19 -3.56 -523.570401 2 1 -0.0493 iter: 84 04:01:32 -6.11 -3.58 -523.570501 2 1 -0.0488 iter: 85 04:02:26 -6.15 -3.60 -523.570603 2 1 -0.0477 iter: 86 04:03:20 -6.23 -3.61 -523.570667 2 1 -0.0482 iter: 87 04:04:14 -6.26 -3.63 -523.570752 2 1 -0.0448 iter: 88 04:05:08 -6.22 -3.64 -523.570823 2 1 -0.0467 iter: 89 04:06:02 -6.33 -3.66 -523.570881 2 1 -0.0427 iter: 90 04:06:55 -6.38 -3.67 -523.570927 2 1 -0.0478 iter: 91 04:07:49 -6.46 -3.68 -523.570935 2 1 -0.0441 iter: 92 04:08:43 -6.45 -3.69 -523.570956 2 1 -0.0528 iter: 93 04:09:37 -6.44 -3.70 -523.570932 2 1 -0.0525 iter: 94 04:10:31 -6.59 -3.70 -523.570925 2 1 -0.0520 iter: 95 04:11:25 -6.58 -3.71 -523.570862 2 1 -0.0514 iter: 96 04:12:19 -6.57 -3.72 -523.570820 2 1 -0.0515 iter: 97 04:13:12 -6.61 -3.72 -523.570739 2 1 -0.0496 iter: 98 04:14:06 -6.67 -3.74 -523.570683 2 1 -0.0470 iter: 99 04:15:00 -6.67 -3.75 -523.570593 2 1 -0.0425 iter: 100 04:15:54 -6.68 -3.77 -523.570525 2 1 -0.0471 iter: 101 04:16:47 -6.69 -3.77 -523.570437 2 1 -0.0457 iter: 102 04:17:41 -6.80 -3.79 -523.570379 2 1 -0.0479 iter: 103 04:18:35 -6.76 -3.80 -523.570287 2 1 -0.0459 iter: 104 04:19:29 -6.77 -3.82 -523.570227 2 1 -0.0425 iter: 105 04:20:22 -6.83 -3.83 -523.570153 2 1 -0.0406 iter: 106 04:21:16 -6.91 -3.84 -523.570104 2 1 -0.0453 iter: 107 04:22:10 -6.90 -3.86 -523.570036 2 1 -0.0448 iter: 108 04:23:04 -6.90 -3.87 -523.569991 2 1 -0.0422 iter: 109 04:23:57 -6.86 -3.89 -523.569936 1 1 -0.0387 iter: 110 04:24:51 -7.02 -3.90 -523.569904 2 1 -0.0401 iter: 111 04:25:45 -7.04 -3.91 -523.569860 2 1 -0.0377 iter: 112 04:26:39 -7.02 -3.93 -523.569832 2 1 -0.0401 iter: 113 04:27:33 -7.07 -3.95 -523.569807 2 1 -0.0396 iter: 114 04:28:26 -7.12 -3.97 -523.569792 2 1 -0.0378 iter: 115 04:29:20 -7.24 -3.99 -523.569779 2 1 -0.0375 iter: 116 04:30:14 -7.17 -4.00 -523.569772 2 1 -0.0351 Converged after 116 iterations. Dipole moment: (-56.321744, -38.975742, -0.197957) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.038512) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000117) 1 O ( 0.000000, 0.000000, 0.000139) 2 O ( 0.000000, 0.000000, 0.000157) 3 O ( 0.000000, 0.000000, 0.000161) 4 O ( 0.000000, 0.000000, -0.000879) 5 O ( 0.000000, 0.000000, -0.000020) 6 O ( 0.000000, 0.000000, 0.000072) 7 O ( 0.000000, 0.000000, 0.000075) 8 O ( 0.000000, 0.000000, -0.000171) 9 O ( 0.000000, 0.000000, -0.001181) 10 O ( 0.000000, 0.000000, -0.000132) 11 O ( 0.000000, 0.000000, -0.000147) 12 O ( 0.000000, 0.000000, -0.002134) 13 O ( 0.000000, 0.000000, -0.000617) 14 O ( 0.000000, 0.000000, 0.000177) 15 O ( 0.000000, 0.000000, -0.000037) 16 O ( 0.000000, 0.000000, 0.000239) 17 O ( 0.000000, 0.000000, 0.000244) 18 O ( 0.000000, 0.000000, -0.000044) 19 O ( 0.000000, 0.000000, -0.000189) 20 O ( 0.000000, 0.000000, 0.000015) 21 O ( 0.000000, 0.000000, 0.000014) 22 O ( 0.000000, 0.000000, 0.000464) 23 O ( 0.000000, 0.000000, 0.001177) 24 O ( 0.000000, 0.000000, -0.000059) 25 O ( 0.000000, 0.000000, -0.000052) 26 O ( 0.000000, 0.000000, -0.001654) 27 O ( 0.000000, 0.000000, -0.000134) 28 O ( 0.000000, 0.000000, -0.000292) 29 O ( 0.000000, 0.000000, 0.000299) 30 O ( 0.000000, 0.000000, 0.000020) 31 O ( 0.000000, 0.000000, 0.000148) 32 O ( 0.000000, 0.000000, 0.000148) 33 O ( 0.000000, 0.000000, -0.000135) 34 O ( 0.000000, 0.000000, 0.000004) 35 O ( 0.000000, 0.000000, 0.000035) 36 O ( 0.000000, 0.000000, 0.000040) 37 O ( 0.000000, 0.000000, 0.000735) 38 O ( 0.000000, 0.000000, -0.001012) 39 O ( 0.000000, 0.000000, 0.000061) 40 O ( 0.000000, 0.000000, 0.000055) 41 O ( 0.000000, 0.000000, 0.001448) 42 O ( 0.000000, 0.000000, 0.000022) 43 O ( 0.000000, 0.000000, 0.000078) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000498) 46 O ( 0.000000, 0.000000, -0.000289) 47 Ru ( 0.000000, 0.000000, 0.000825) 48 Ru ( 0.000000, 0.000000, -0.000932) 49 Ru ( 0.000000, 0.000000, 0.001872) 50 Ru ( 0.000000, 0.000000, -0.000792) 51 Ru ( 0.000000, 0.000000, 0.001797) 52 Ru ( 0.000000, 0.000000, -0.009340) 53 Ru ( 0.000000, 0.000000, 0.001357) 54 Ru ( 0.000000, 0.000000, -0.011149) 55 Ru ( 0.000000, 0.000000, 0.003476) 56 Ru ( 0.000000, 0.000000, -0.003497) 57 Ru ( 0.000000, 0.000000, 0.001117) 58 Ru ( 0.000000, 0.000000, -0.000364) 59 Ru ( 0.000000, 0.000000, 0.000862) 60 Ru ( 0.000000, 0.000000, -0.004560) 61 Ru ( 0.000000, 0.000000, 0.003310) 62 Ru ( 0.000000, 0.000000, 0.001060) 63 Ru ( 0.000000, 0.000000, -0.000318) 64 Ru ( 0.000000, 0.000000, -0.000351) 65 Ru ( 0.000000, 0.000000, 0.007435) 66 Ru ( 0.000000, 0.000000, -0.006365) 67 Ru ( 0.000000, 0.000000, -0.002440) 68 O ( 0.000000, 0.000000, -0.000503) 69 O ( 0.000000, 0.000000, 0.000765) 70 O ( 0.000000, 0.000000, -0.000572) 71 Ni ( 0.000000, 0.000000, 0.006878) 72 Ni ( 0.000000, 0.000000, -0.035404) 73 Ni ( 0.000000, 0.000000, 0.011485) 74 H ( 0.000000, 0.000000, -0.000013) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +386.280657 Potential: -543.346368 External: +0.000000 XC: -390.872761 Entropy (-ST): -0.428059 Local: +24.582729 -------------------------- Free energy: -523.783801 Extrapolated: -523.569772 Dipole-layer corrected work functions: 5.701724, 6.302309 eV Spin contamination: 0.061574 electrons Fermi level: -6.00202 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.07008 0.26532 -6.07062 0.26590 0 341 -6.06469 0.25930 -6.06564 0.26039 0 342 -5.98263 0.13476 -5.98710 0.14198 0 343 -5.95513 0.09379 -5.95677 0.09602 1 340 -6.07649 0.27199 -6.07674 0.27225 1 341 -6.05288 0.24482 -6.06082 0.25474 1 342 -5.99498 0.15496 -5.99532 0.15553 1 343 -5.96565 0.10859 -5.96571 0.10868 Gap: 0.058 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00224 0.03083 -0.33710 1 O 0.00162 -0.05433 0.45928 2 O -0.45633 -0.01524 -0.71985 3 O 0.45484 -0.01526 -0.71905 4 O 0.00277 0.22925 0.05413 5 O -0.00047 -0.01886 0.60193 6 O 0.02610 0.00877 -0.08423 7 O -0.02994 0.01217 -0.08674 8 O -0.00482 -0.05089 0.31313 9 O 0.04581 0.24403 -0.22681 10 O -0.05029 -0.10862 -0.03123 11 O 0.04120 -0.11303 -0.02594 12 O -0.01437 -0.23098 -0.01268 13 O -0.06778 -0.00824 -0.06433 14 O -0.00105 -0.01255 -0.35826 15 O -0.00028 0.02107 0.49666 16 O -0.46155 0.00782 -0.71615 17 O 0.46087 0.00806 -0.71731 18 O -0.00679 0.07275 -0.06910 19 O -0.00630 -0.17720 0.41503 20 O -0.04533 -0.03071 -0.02209 21 O 0.04393 -0.03647 -0.02397 22 O 0.00033 -0.01681 0.17182 23 O 0.00240 0.32803 -0.02488 24 O -0.06653 -0.25278 -0.01164 25 O 0.08427 -0.30343 -0.00950 26 O -1.75915 -0.04858 -1.56549 27 O 0.26037 -0.51231 -0.09376 28 O -0.08254 -0.41647 -0.07887 29 O -0.00097 -0.06815 -0.32765 30 O 0.00135 0.04751 0.48362 31 O -0.45767 0.00728 -0.72571 32 O 0.46034 0.00705 -0.72690 33 O -0.00461 0.05389 -0.31411 34 O -0.01335 0.02024 0.57051 35 O 0.01985 -0.01811 -0.06788 36 O -0.02103 -0.01962 -0.07071 37 O -0.00071 0.03362 0.15109 38 O 0.09356 0.10538 0.05229 39 O -0.05789 -0.15642 0.00782 40 O 0.00528 -0.14639 0.00711 41 O 0.02942 0.14584 0.27410 42 O 0.44348 0.02995 -0.05747 43 O -0.31726 -0.02817 -0.01939 44 O 0.00198 -0.00616 1.41434 45 O 0.00222 0.00140 1.34109 46 O -0.00039 0.01746 1.38786 47 Ru 0.00045 0.01677 1.70258 48 Ru -0.00346 0.11124 -2.39427 49 Ru -0.00297 -0.03278 -0.02005 50 Ru 0.00613 0.06632 -0.29135 51 Ru -0.01271 0.10177 -0.40158 52 Ru -0.03084 -0.35491 0.42299 53 Ru -0.06396 0.53428 -0.73793 54 Ru 0.01441 0.18727 0.03205 55 Ru -0.00107 -0.00207 1.72946 56 Ru -0.00001 -0.06025 -2.35677 57 Ru 0.00009 -0.13713 0.19029 58 Ru 0.00893 0.01109 -0.31316 59 Ru -0.02144 0.39457 -0.01700 60 Ru -0.05060 -0.18020 0.54913 61 Ru 0.00009 -0.02037 1.70905 62 Ru -0.00295 -0.04989 -2.37041 63 Ru -0.00005 0.04128 0.11130 64 Ru 0.00197 -0.00708 -0.29050 65 Ru 0.01850 0.51819 -0.08935 66 Ru 0.01089 -0.14447 0.41590 67 Ru -0.18744 0.35039 -0.59896 68 O 0.01317 -0.13113 0.76682 69 O -0.00006 0.01552 0.68023 70 O 0.15816 -0.04767 -0.01255 71 Ni 0.02499 0.24836 -0.24034 72 Ni 0.02389 -0.19776 -0.11112 73 Ni -0.07673 -0.00081 0.03177 74 H 1.66789 0.07192 1.36794 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195031 -0.011062 20.139658 ( 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 0.003674 -0.037468 23.360391 ( 0.0000, 0.0000, 0.0000) 9 O 3.190352 -0.026767 22.749951 ( 0.0000, 0.0000, 0.0000) 10 O 1.234950 1.534958 21.434901 ( 0.0000, 0.0000, 0.0000) 11 O 5.155552 1.533382 21.434513 ( 0.0000, 0.0000, 0.0000) 12 O -0.002673 0.071618 25.804179 ( 0.0000, 0.0000, 0.0000) 13 O 4.416237 1.545168 24.706860 ( 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 3.198225 3.080511 20.158017 ( 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 -0.004492 3.072428 23.411809 ( 0.0000, 0.0000, 0.0000) 23 O 3.197476 3.080758 22.544751 ( 0.0000, 0.0000, 0.0000) 24 O 1.238132 4.643732 21.409908 ( 0.0000, 0.0000, 0.0000) 25 O 5.148985 4.644714 21.410948 ( 0.0000, 0.0000, 0.0000) 26 O -0.069036 3.156763 25.937397 ( 0.0000, 0.0000, 0.0000) 27 O 4.383210 4.739628 24.679543 ( 0.0000, 0.0000, 0.0000) 28 O 2.008894 4.721450 24.709033 ( 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 3.195751 6.210437 20.161998 ( 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 -0.009210 6.201971 23.322688 ( 0.0000, 0.0000, 0.0000) 38 O 3.181737 6.192878 22.600415 ( 0.0000, 0.0000, 0.0000) 39 O 1.247009 7.762563 21.406889 ( 0.0000, 0.0000, 0.0000) 40 O 5.137289 7.762638 21.404684 ( 0.0000, 0.0000, 0.0000) 41 O -0.002677 6.244006 25.749484 ( 0.0000, 0.0000, 0.0000) 42 O 4.401291 7.733848 24.642279 ( 0.0000, 0.0000, 0.0000) 43 O 1.990864 7.733796 24.647604 ( 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 -0.003195 -0.024626 21.448972 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196516 1.492209 21.440634 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199117 0.002357 24.926406 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003658 1.493128 24.661607 ( 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 -0.002474 3.088916 21.457160 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194681 4.672633 21.404881 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004730 6.185154 21.451716 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190724 7.775875 21.444183 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201786 6.203800 25.068519 ( 0.0000, 0.0000, 0.0000) 68 O 3.214809 6.296138 26.738039 ( 0.0000, 0.0000, 0.0000) 69 O 3.199561 -0.079415 26.616296 ( 0.0000, 0.0000, 0.0000) 70 O 1.982970 1.564174 24.717787 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.002497 7.730800 24.613759 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004853 4.762065 24.615767 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209668 3.168222 24.486595 ( 0.0000, 0.0000, 1.1000) 74 H 0.697178 3.160589 26.580352 ( 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 04:32:49 -1.73 +inf -539.740991 37 1 -0.0232 iter: 2 04:33:43 -1.05 -1.50 -721.323839 36 1 -0.0124 iter: 3 04:34:37 -1.35 -1.06 -527.243701 38 1 -0.0203 iter: 4 04:35:31 -1.85 -1.86 -523.829820 3 1 -0.0189 iter: 5 04:36:25 -2.39 -2.59 -523.818657 3 1 -0.0133 iter: 6 04:37:19 -3.10 -2.58 -523.756733 2 1 -0.0158 iter: 7 04:38:13 -3.38 -2.72 -523.715463 3 1 -0.0166 iter: 8 04:39:06 -3.43 -2.88 -523.684103 3 1 -0.0193 iter: 9 04:40:00 -3.65 -2.93 -523.675053 2 1 -0.0200 iter: 10 04:40:54 -3.98 -3.02 -523.694954 2 1 -0.0250 iter: 11 04:41:48 -4.19 -2.81 -523.669797 2 1 -0.0248 iter: 12 04:42:42 -4.27 -3.03 -523.670662 2 1 -0.0313 iter: 13 04:43:36 -4.31 -3.00 -523.662656 2 1 -0.0163 iter: 14 04:44:30 -4.61 -3.17 -523.665258 2 1 -0.0149 iter: 15 04:45:24 -4.62 -3.08 -523.659658 2 1 -0.0147 iter: 16 04:46:18 -4.54 -3.32 -523.658393 2 1 -0.0149 iter: 17 04:47:12 -4.55 -3.34 -523.657597 2 1 -0.0148 iter: 18 04:48:06 -4.54 -3.38 -523.656935 2 1 -0.0153 iter: 19 04:49:00 -4.79 -3.39 -523.656193 2 1 -0.0151 iter: 20 04:49:53 -4.65 -3.46 -523.655454 2 1 -0.0155 iter: 21 04:50:47 -4.75 -3.57 -523.655878 2 1 -0.0152 iter: 22 04:51:41 -5.09 -3.48 -523.655189 2 1 -0.0167 iter: 23 04:52:35 -5.52 -3.65 -523.655310 2 1 -0.0162 iter: 24 04:53:29 -5.38 -3.60 -523.655108 2 1 -0.0185 iter: 25 04:54:23 -5.69 -3.68 -523.655242 2 1 -0.0181 iter: 26 04:55:17 -6.10 -3.63 -523.655019 2 1 -0.0201 iter: 27 04:56:11 -6.55 -3.77 -523.655013 2 1 -0.0221 iter: 28 04:57:05 -6.28 -3.74 -523.654917 2 1 -0.0151 iter: 29 04:57:59 -6.12 -3.81 -523.654887 2 1 -0.0136 iter: 30 04:58:53 -6.26 -3.80 -523.654833 2 1 -0.0133 iter: 31 04:59:47 -6.40 -3.89 -523.654834 2 1 -0.0125 iter: 32 05:00:41 -5.90 -3.80 -523.654637 2 1 -0.0156 iter: 33 05:01:35 -5.57 -3.96 -523.654558 2 1 -0.0172 iter: 34 05:02:29 -5.60 -3.97 -523.654716 2 1 -0.0162 iter: 35 05:03:23 -6.15 -3.82 -523.654478 2 1 -0.0175 iter: 36 05:04:17 -5.89 -3.95 -523.654462 2 1 -0.0123 iter: 37 05:05:10 -5.75 -3.99 -523.654453 2 1 -0.0145 iter: 38 05:06:04 -6.01 -3.98 -523.654521 2 1 -0.0115 iter: 39 05:06:58 -6.58 -3.91 -523.654553 2 1 -0.0140 iter: 40 05:07:52 -6.18 -3.81 -523.654426 2 1 -0.0074 iter: 41 05:08:46 -6.20 -4.02 -523.654430 2 1 -0.0134 Converged after 41 iterations. Dipole moment: (-54.802778, -39.921408, -0.209766) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.013796) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000047) 1 O ( 0.000000, 0.000000, 0.000102) 2 O ( 0.000000, 0.000000, 0.000125) 3 O ( 0.000000, 0.000000, 0.000127) 4 O ( 0.000000, 0.000000, -0.000310) 5 O ( 0.000000, 0.000000, -0.000035) 6 O ( 0.000000, 0.000000, 0.000032) 7 O ( 0.000000, 0.000000, 0.000033) 8 O ( 0.000000, 0.000000, -0.000022) 9 O ( 0.000000, 0.000000, -0.000413) 10 O ( 0.000000, 0.000000, -0.000062) 11 O ( 0.000000, 0.000000, -0.000066) 12 O ( 0.000000, 0.000000, 0.000103) 13 O ( 0.000000, 0.000000, -0.000272) 14 O ( 0.000000, 0.000000, 0.000111) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000150) 17 O ( 0.000000, 0.000000, 0.000151) 18 O ( 0.000000, 0.000000, -0.000012) 19 O ( 0.000000, 0.000000, -0.000048) 20 O ( 0.000000, 0.000000, 0.000007) 21 O ( 0.000000, 0.000000, 0.000008) 22 O ( 0.000000, 0.000000, 0.000082) 23 O ( 0.000000, 0.000000, 0.000393) 24 O ( 0.000000, 0.000000, -0.000030) 25 O ( 0.000000, 0.000000, -0.000027) 26 O ( 0.000000, 0.000000, -0.000750) 27 O ( 0.000000, 0.000000, -0.000121) 28 O ( 0.000000, 0.000000, -0.000201) 29 O ( 0.000000, 0.000000, 0.000132) 30 O ( 0.000000, 0.000000, 0.000040) 31 O ( 0.000000, 0.000000, 0.000108) 32 O ( 0.000000, 0.000000, 0.000108) 33 O ( 0.000000, 0.000000, -0.000045) 34 O ( 0.000000, 0.000000, -0.000045) 35 O ( 0.000000, 0.000000, 0.000015) 36 O ( 0.000000, 0.000000, 0.000017) 37 O ( 0.000000, 0.000000, 0.000193) 38 O ( 0.000000, 0.000000, -0.000362) 39 O ( 0.000000, 0.000000, 0.000019) 40 O ( 0.000000, 0.000000, 0.000015) 41 O ( 0.000000, 0.000000, 0.000573) 42 O ( 0.000000, 0.000000, -0.000048) 43 O ( 0.000000, 0.000000, -0.000020) 44 O ( 0.000000, 0.000000, -0.000106) 45 O ( 0.000000, 0.000000, 0.000062) 46 O ( 0.000000, 0.000000, 0.000015) 47 Ru ( 0.000000, 0.000000, 0.001120) 48 Ru ( 0.000000, 0.000000, -0.000394) 49 Ru ( 0.000000, 0.000000, 0.000706) 50 Ru ( 0.000000, 0.000000, -0.000302) 51 Ru ( 0.000000, 0.000000, 0.000679) 52 Ru ( 0.000000, 0.000000, -0.003166) 53 Ru ( 0.000000, 0.000000, 0.000242) 54 Ru ( 0.000000, 0.000000, -0.000965) 55 Ru ( 0.000000, 0.000000, 0.002137) 56 Ru ( 0.000000, 0.000000, 0.000382) 57 Ru ( 0.000000, 0.000000, 0.000396) 58 Ru ( 0.000000, 0.000000, -0.000219) 59 Ru ( 0.000000, 0.000000, 0.000169) 60 Ru ( 0.000000, 0.000000, -0.002015) 61 Ru ( 0.000000, 0.000000, 0.001826) 62 Ru ( 0.000000, 0.000000, -0.000264) 63 Ru ( 0.000000, 0.000000, -0.000045) 64 Ru ( 0.000000, 0.000000, -0.000354) 65 Ru ( 0.000000, 0.000000, 0.004013) 66 Ru ( 0.000000, 0.000000, -0.002127) 67 Ru ( 0.000000, 0.000000, -0.001303) 68 O ( 0.000000, 0.000000, -0.000275) 69 O ( 0.000000, 0.000000, 0.000169) 70 O ( 0.000000, 0.000000, -0.000248) 71 Ni ( 0.000000, 0.000000, 0.000605) 72 Ni ( 0.000000, 0.000000, -0.018071) 73 Ni ( 0.000000, 0.000000, 0.003143) 74 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +382.831337 Potential: -541.155804 External: +0.000000 XC: -389.666351 Entropy (-ST): -0.430080 Local: +24.551428 -------------------------- Free energy: -523.869471 Extrapolated: -523.654430 Dipole-layer corrected work functions: 5.696594, 6.333006 eV Spin contamination: 0.025690 electrons Fermi level: -6.01480 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.08464 0.26723 -6.08438 0.26695 0 341 -6.07886 0.26088 -6.07886 0.26089 0 342 -5.99348 0.13166 -5.99598 0.13566 0 343 -5.97077 0.09769 -5.97126 0.09836 1 340 -6.09056 0.27328 -6.09022 0.27294 1 341 -6.06305 0.24137 -6.06706 0.24662 1 342 -6.00844 0.15608 -6.00856 0.15627 1 343 -5.98072 0.11197 -5.98042 0.11152 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00248 0.03608 -0.35443 1 O 0.00147 -0.05441 0.49049 2 O -0.45203 -0.01563 -0.69817 3 O 0.45026 -0.01551 -0.69728 4 O 0.00295 0.14789 0.08598 5 O 0.00060 -0.01675 0.59382 6 O 0.04188 0.01153 -0.08040 7 O -0.04616 0.01395 -0.08323 8 O 0.01401 -0.02106 0.12100 9 O 0.03469 0.15029 -0.08415 10 O -0.04460 -0.02810 -0.02111 11 O 0.02762 -0.03098 -0.01666 12 O -0.02410 -0.19321 -0.09183 13 O -0.01126 0.07271 -0.11785 14 O -0.00187 -0.00958 -0.37297 15 O -0.00028 0.02029 0.51801 16 O -0.45646 0.00824 -0.69418 17 O 0.45588 0.00845 -0.69544 18 O -0.01013 0.02475 0.00272 19 O -0.00670 -0.16824 0.41843 20 O -0.02766 -0.03278 -0.01852 21 O 0.02654 -0.03881 -0.02025 22 O -0.01074 0.01132 0.06692 23 O -0.00163 0.15568 0.05562 24 O -0.03257 -0.09350 0.00277 25 O 0.03847 -0.12895 0.00150 26 O 0.88907 0.01021 0.84265 27 O 0.15297 -0.40061 -0.10044 28 O -0.05122 -0.28061 -0.11391 29 O -0.00115 -0.06639 -0.34450 30 O 0.00133 0.04880 0.50967 31 O -0.45164 0.00694 -0.70431 32 O 0.45409 0.00656 -0.70540 33 O -0.00096 -0.00739 -0.13340 34 O -0.01330 0.02921 0.57948 35 O 0.03616 -0.01606 -0.06181 36 O -0.03785 -0.01763 -0.06511 37 O 0.01370 0.03005 0.13431 38 O 0.07490 0.05560 0.16570 39 O -0.01089 -0.06996 0.00561 40 O -0.01708 -0.06314 0.00580 41 O 0.02804 0.15161 0.11787 42 O 0.29956 0.07692 -0.07006 43 O -0.24589 0.02742 -0.04167 44 O 0.00172 -0.00464 1.41125 45 O 0.00224 -0.00140 1.33911 46 O -0.00050 0.01501 1.38351 47 Ru 0.00066 0.01711 1.68533 48 Ru -0.00327 0.11059 -2.37488 49 Ru -0.00240 -0.01631 0.00753 50 Ru 0.00722 0.07151 -0.28129 51 Ru -0.01899 0.06287 -0.26278 52 Ru -0.01999 -0.17121 0.24113 53 Ru 0.00611 0.31864 0.13606 54 Ru -0.07033 0.03336 -0.05068 55 Ru -0.00112 -0.00137 1.71142 56 Ru -0.00016 -0.05696 -2.33889 57 Ru 0.00026 -0.12872 0.22271 58 Ru 0.00984 0.00562 -0.29875 59 Ru -0.02091 0.20215 -0.02716 60 Ru -0.02928 -0.11561 0.29860 61 Ru 0.00013 -0.01978 1.68982 62 Ru -0.00281 -0.05244 -2.35170 63 Ru 0.00040 0.04299 0.12009 64 Ru 0.00265 -0.02537 -0.28730 65 Ru 0.00458 0.30583 -0.06486 66 Ru 0.00845 -0.13083 0.21847 67 Ru -0.05982 0.23301 0.22582 68 O -0.01335 -0.12690 -0.19008 69 O 0.00604 0.01819 -0.15705 70 O 0.07405 0.02620 -0.09365 71 Ni 0.01329 0.14822 -0.17330 72 Ni -0.02872 -0.13638 -0.14943 73 Ni -0.01570 0.02321 0.01244 74 H -0.86889 0.06417 -0.71404 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195072 -0.008814 20.140789 ( 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 0.003828 -0.037829 23.362509 ( 0.0000, 0.0000, 0.0000) 9 O 3.190862 -0.024459 22.748458 ( 0.0000, 0.0000, 0.0000) 10 O 1.234315 1.534387 21.434583 ( 0.0000, 0.0000, 0.0000) 11 O 5.155968 1.532767 21.434259 ( 0.0000, 0.0000, 0.0000) 12 O -0.002988 0.068834 25.803072 ( 0.0000, 0.0000, 0.0000) 13 O 4.415954 1.546005 24.705332 ( 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 3.198091 3.080964 20.157896 ( 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 -0.004618 3.072524 23.412977 ( 0.0000, 0.0000, 0.0000) 23 O 3.197462 3.083317 22.545349 ( 0.0000, 0.0000, 0.0000) 24 O 1.237602 4.642072 21.409915 ( 0.0000, 0.0000, 0.0000) 25 O 5.149624 4.642524 21.410945 ( 0.0000, 0.0000, 0.0000) 26 O -0.062489 3.156775 25.943828 ( 0.0000, 0.0000, 0.0000) 27 O 4.385587 4.733781 24.678154 ( 0.0000, 0.0000, 0.0000) 28 O 2.008109 4.717226 24.707519 ( 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 3.195729 6.210470 20.159733 ( 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 -0.009051 6.202399 23.324603 ( 0.0000, 0.0000, 0.0000) 38 O 3.182825 6.193765 22.602479 ( 0.0000, 0.0000, 0.0000) 39 O 1.246753 7.761394 21.406973 ( 0.0000, 0.0000, 0.0000) 40 O 5.137100 7.761571 21.404768 ( 0.0000, 0.0000, 0.0000) 41 O -0.002282 6.246112 25.751479 ( 0.0000, 0.0000, 0.0000) 42 O 4.405797 7.734819 24.641328 ( 0.0000, 0.0000, 0.0000) 43 O 1.987269 7.734056 24.647071 ( 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 -0.003447 -0.023661 21.444991 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196212 1.489408 21.444408 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199047 0.007289 24.926368 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002864 1.493936 24.661082 ( 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 -0.002767 3.092169 21.456803 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194225 4.670874 21.409611 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004636 6.189900 21.450755 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190848 7.774016 21.447675 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200667 6.207318 25.069844 ( 0.0000, 0.0000, 0.0000) 68 O 3.214681 6.294355 26.737507 ( 0.0000, 0.0000, 0.0000) 69 O 3.199632 -0.079167 26.615960 ( 0.0000, 0.0000, 0.0000) 70 O 1.984192 1.564376 24.716658 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.002709 7.733094 24.611188 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004568 4.760023 24.613764 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209313 3.168493 24.486812 ( 0.0000, 0.0000, 1.1000) 74 H 0.690667 3.161503 26.574994 ( 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 05:11:20 -2.64 +inf -524.752624 3 1 -0.0091 iter: 2 05:12:14 -2.20 -2.07 -538.855719 4 1 -0.0025 iter: 3 05:13:08 -2.53 -1.56 -524.113479 4 1 -0.0055 iter: 4 05:14:02 -2.93 -2.32 -523.712444 3 1 -0.0043 iter: 5 05:14:56 -3.46 -2.95 -523.696088 2 1 -0.0012 iter: 6 05:15:50 -4.24 -3.21 -523.694523 2 1 -0.0043 iter: 7 05:16:44 -4.36 -3.18 -523.690482 2 1 -0.0053 iter: 8 05:17:38 -4.91 -3.26 -523.687993 2 1 -0.0002 iter: 9 05:18:32 -5.00 -3.43 -523.687108 2 1 -0.0063 iter: 10 05:19:26 -5.13 -3.46 -523.686742 2 1 -0.0060 iter: 11 05:20:20 -5.65 -3.55 -523.686805 2 1 -0.0051 iter: 12 05:21:14 -5.59 -3.52 -523.686480 2 1 -0.0021 iter: 13 05:22:08 -5.31 -3.64 -523.686243 2 1 +0.0000 iter: 14 05:23:02 -5.27 -3.74 -523.686253 2 1 -0.0066 iter: 15 05:23:56 -5.38 -3.72 -523.686103 2 1 -0.0029 iter: 16 05:24:50 -5.69 -3.73 -523.685869 2 1 -0.0140 iter: 17 05:25:43 -5.57 -3.94 -523.685744 2 1 -0.0123 iter: 18 05:26:37 -5.61 -4.02 -523.685729 2 1 -0.0188 iter: 19 05:27:31 -6.08 -3.97 -523.685654 2 1 -0.0214 iter: 20 05:28:25 -6.21 -3.99 -523.685655 2 1 -0.0147 iter: 21 05:29:19 -6.00 -4.02 -523.685610 2 1 -0.0148 Converged after 21 iterations. Dipole moment: (-55.177559, -40.521006, -0.211677) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.013249) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000052) 1 O ( 0.000000, 0.000000, 0.000037) 2 O ( 0.000000, 0.000000, 0.000066) 3 O ( 0.000000, 0.000000, 0.000068) 4 O ( 0.000000, 0.000000, -0.000234) 5 O ( 0.000000, 0.000000, -0.000016) 6 O ( 0.000000, 0.000000, 0.000020) 7 O ( 0.000000, 0.000000, 0.000022) 8 O ( 0.000000, 0.000000, -0.000091) 9 O ( 0.000000, 0.000000, -0.000274) 10 O ( 0.000000, 0.000000, 0.000021) 11 O ( 0.000000, 0.000000, 0.000012) 12 O ( 0.000000, 0.000000, -0.000826) 13 O ( 0.000000, 0.000000, -0.000270) 14 O ( 0.000000, 0.000000, 0.000087) 15 O ( 0.000000, 0.000000, 0.000020) 16 O ( 0.000000, 0.000000, 0.000084) 17 O ( 0.000000, 0.000000, 0.000085) 18 O ( 0.000000, 0.000000, -0.000014) 19 O ( 0.000000, 0.000000, -0.000072) 20 O ( 0.000000, 0.000000, 0.000007) 21 O ( 0.000000, 0.000000, 0.000008) 22 O ( 0.000000, 0.000000, 0.000176) 23 O ( 0.000000, 0.000000, 0.000313) 24 O ( 0.000000, 0.000000, 0.000008) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, -0.000663) 27 O ( 0.000000, 0.000000, -0.000104) 28 O ( 0.000000, 0.000000, -0.000174) 29 O ( 0.000000, 0.000000, 0.000103) 30 O ( 0.000000, 0.000000, 0.000041) 31 O ( 0.000000, 0.000000, 0.000054) 32 O ( 0.000000, 0.000000, 0.000054) 33 O ( 0.000000, 0.000000, -0.000049) 34 O ( 0.000000, 0.000000, -0.000030) 35 O ( 0.000000, 0.000000, 0.000015) 36 O ( 0.000000, 0.000000, 0.000018) 37 O ( 0.000000, 0.000000, 0.000409) 38 O ( 0.000000, 0.000000, -0.000236) 39 O ( 0.000000, 0.000000, 0.000012) 40 O ( 0.000000, 0.000000, 0.000008) 41 O ( 0.000000, 0.000000, 0.000671) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, 0.000017) 44 O ( 0.000000, 0.000000, 0.000268) 45 O ( 0.000000, 0.000000, -0.000159) 46 O ( 0.000000, 0.000000, -0.000105) 47 Ru ( 0.000000, 0.000000, 0.000500) 48 Ru ( 0.000000, 0.000000, 0.000582) 49 Ru ( 0.000000, 0.000000, 0.000561) 50 Ru ( 0.000000, 0.000000, -0.000348) 51 Ru ( 0.000000, 0.000000, 0.000718) 52 Ru ( 0.000000, 0.000000, -0.002439) 53 Ru ( 0.000000, 0.000000, 0.000267) 54 Ru ( 0.000000, 0.000000, -0.003845) 55 Ru ( 0.000000, 0.000000, 0.001450) 56 Ru ( 0.000000, 0.000000, -0.001947) 57 Ru ( 0.000000, 0.000000, 0.000227) 58 Ru ( 0.000000, 0.000000, -0.000302) 59 Ru ( 0.000000, 0.000000, 0.001609) 60 Ru ( 0.000000, 0.000000, -0.001580) 61 Ru ( 0.000000, 0.000000, 0.001136) 62 Ru ( 0.000000, 0.000000, 0.001111) 63 Ru ( 0.000000, 0.000000, 0.000052) 64 Ru ( 0.000000, 0.000000, -0.000315) 65 Ru ( 0.000000, 0.000000, 0.003100) 66 Ru ( 0.000000, 0.000000, -0.001276) 67 Ru ( 0.000000, 0.000000, -0.000881) 68 O ( 0.000000, 0.000000, -0.000175) 69 O ( 0.000000, 0.000000, 0.000133) 70 O ( 0.000000, 0.000000, -0.000261) 71 Ni ( 0.000000, 0.000000, 0.002230) 72 Ni ( 0.000000, 0.000000, -0.014666) 73 Ni ( 0.000000, 0.000000, 0.001561) 74 H ( 0.000000, 0.000000, -0.000004) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +382.853810 Potential: -541.161384 External: +0.000000 XC: -389.682786 Entropy (-ST): -0.430495 Local: +24.519997 -------------------------- Free energy: -523.900858 Extrapolated: -523.685610 Dipole-layer corrected work functions: 5.698082, 6.340291 eV Spin contamination: 0.023819 electrons Fermi level: -6.01919 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.08943 0.26765 -6.08958 0.26781 0 341 -6.08370 0.26140 -6.08390 0.26162 0 342 -5.99741 0.13093 -5.99888 0.13328 0 343 -5.97648 0.09952 -5.97699 0.10024 1 340 -6.09453 0.27286 -6.09442 0.27276 1 341 -6.06677 0.24048 -6.07062 0.24555 1 342 -6.01254 0.15560 -6.01290 0.15621 1 343 -5.98584 0.11306 -5.98563 0.11275 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00270 0.04086 -0.35629 1 O 0.00140 -0.05443 0.48878 2 O -0.45606 -0.01588 -0.69019 3 O 0.45425 -0.01558 -0.68928 4 O 0.00197 0.09392 0.09314 5 O 0.00017 -0.02111 0.56750 6 O 0.03895 0.01377 -0.09171 7 O -0.04343 0.01581 -0.09464 8 O 0.01426 0.01278 0.01516 9 O 0.02448 0.07928 -0.02533 10 O -0.04229 0.00507 -0.00047 11 O 0.02328 0.00526 0.00414 12 O -0.01190 -0.11715 -0.07667 13 O -0.00257 0.07803 -0.10309 14 O -0.00153 -0.00719 -0.37580 15 O -0.00029 0.01956 0.51276 16 O -0.46057 0.00824 -0.68575 17 O 0.45990 0.00843 -0.68717 18 O -0.01152 0.00275 0.02947 19 O -0.00702 -0.16563 0.40553 20 O -0.02983 -0.03483 -0.03222 21 O 0.02882 -0.04048 -0.03423 22 O -0.00176 -0.00320 0.04047 23 O -0.00346 0.07938 0.08052 24 O -0.02200 -0.01530 0.02075 25 O 0.02226 -0.04346 0.01733 26 O 0.09466 -0.00015 0.10465 27 O 0.07648 -0.28304 -0.06328 28 O -0.00746 -0.18165 -0.07030 29 O -0.00126 -0.06570 -0.34817 30 O 0.00112 0.05031 0.50644 31 O -0.45558 0.00678 -0.69676 32 O 0.45804 0.00641 -0.69764 33 O 0.00077 -0.03036 -0.03253 34 O -0.01334 0.03560 0.56939 35 O 0.03040 -0.01092 -0.06641 36 O -0.03228 -0.01231 -0.06921 37 O 0.01581 0.01383 0.09414 38 O 0.06534 0.02107 0.18384 39 O 0.00507 -0.03001 0.01064 40 O -0.01918 -0.02741 0.00670 41 O 0.02854 0.08911 0.02832 42 O 0.16335 0.07787 -0.05499 43 O -0.13088 0.04070 -0.02648 44 O 0.00144 -0.00432 1.41874 45 O 0.00259 -0.00347 1.34908 46 O -0.00053 0.01472 1.39101 47 Ru 0.00069 0.01744 1.69479 48 Ru -0.00335 0.10969 -2.37314 49 Ru -0.00215 -0.01430 0.02563 50 Ru 0.00794 0.07369 -0.29525 51 Ru -0.01109 0.02965 -0.13492 52 Ru -0.01584 -0.01726 0.14339 53 Ru 0.01870 0.15147 0.15193 54 Ru -0.02856 -0.01662 -0.00262 55 Ru -0.00114 -0.00067 1.72174 56 Ru -0.00004 -0.05478 -2.33751 57 Ru 0.00063 -0.12505 0.22829 58 Ru 0.00943 0.00646 -0.30880 59 Ru -0.01358 0.04540 -0.01203 60 Ru -0.01322 0.00424 0.15185 61 Ru 0.00010 -0.01998 1.69893 62 Ru -0.00265 -0.05414 -2.34994 63 Ru 0.00069 0.04329 0.10725 64 Ru 0.00325 -0.02957 -0.30520 65 Ru -0.00606 0.10098 -0.02269 66 Ru 0.00154 -0.10138 0.10894 67 Ru 0.00748 0.04639 0.07591 68 O -0.01267 -0.10794 -0.06976 69 O 0.00632 0.00532 -0.12137 70 O 0.03192 0.03612 -0.08357 71 Ni 0.00966 0.07901 -0.11320 72 Ni -0.01918 -0.07524 -0.06149 73 Ni -0.01441 0.04486 0.03888 74 H -0.26691 0.06523 -0.22684 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195128 -0.005939 20.143178 ( 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 0.004170 -0.037680 23.363710 ( 0.0000, 0.0000, 0.0000) 9 O 3.191576 -0.021882 22.747270 ( 0.0000, 0.0000, 0.0000) 10 O 1.233168 1.534232 21.434470 ( 0.0000, 0.0000, 0.0000) 11 O 5.156632 1.532602 21.434270 ( 0.0000, 0.0000, 0.0000) 12 O -0.003333 0.065341 25.801128 ( 0.0000, 0.0000, 0.0000) 13 O 4.415739 1.547901 24.702635 ( 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 3.197796 3.081219 20.158433 ( 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 -0.004678 3.072439 23.414367 ( 0.0000, 0.0000, 0.0000) 23 O 3.197385 3.086072 22.547236 ( 0.0000, 0.0000, 0.0000) 24 O 1.236907 4.641041 21.410368 ( 0.0000, 0.0000, 0.0000) 25 O 5.150372 4.640685 21.411322 ( 0.0000, 0.0000, 0.0000) 26 O -0.062117 3.156695 25.944722 ( 0.0000, 0.0000, 0.0000) 27 O 4.388137 4.725560 24.676336 ( 0.0000, 0.0000, 0.0000) 28 O 2.007676 4.711731 24.705546 ( 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 3.195735 6.209873 20.158112 ( 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 -0.008667 6.202838 23.327301 ( 0.0000, 0.0000, 0.0000) 38 O 3.184640 6.194561 22.607078 ( 0.0000, 0.0000, 0.0000) 39 O 1.246732 7.760266 21.407241 ( 0.0000, 0.0000, 0.0000) 40 O 5.136642 7.760535 21.404946 ( 0.0000, 0.0000, 0.0000) 41 O -0.001521 6.248719 25.752894 ( 0.0000, 0.0000, 0.0000) 42 O 4.410968 7.736796 24.639829 ( 0.0000, 0.0000, 0.0000) 43 O 1.983190 7.734977 24.646351 ( 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 -0.003761 -0.022663 21.440621 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195753 1.487980 21.448972 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199356 0.012407 24.928615 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002108 1.493995 24.660988 ( 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 -0.003159 3.094375 21.456444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193768 4.670388 21.414728 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004728 6.193815 21.449937 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190921 7.771173 21.451398 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200349 6.209518 25.070814 ( 0.0000, 0.0000, 0.0000) 68 O 3.214394 6.291398 26.737079 ( 0.0000, 0.0000, 0.0000) 69 O 3.199787 -0.078980 26.614251 ( 0.0000, 0.0000, 0.0000) 70 O 1.985374 1.565152 24.714554 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.003003 7.735668 24.607804 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004125 4.757657 24.611857 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208803 3.169555 24.487782 ( 0.0000, 0.0000, 1.1000) 74 H 0.686240 3.163252 26.571181 ( 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 05:31:53 -2.67 +inf -524.607384 3 1 -0.0136 iter: 2 05:32:47 -2.27 -2.11 -536.793281 4 1 -0.0033 iter: 3 05:33:41 -2.61 -1.59 -524.102564 4 1 -0.0100 iter: 4 05:34:35 -2.99 -2.34 -523.719522 3 1 -0.0120 iter: 5 05:35:28 -3.59 -3.02 -523.708034 2 1 -0.0122 iter: 6 05:36:22 -4.29 -3.24 -523.706021 2 1 -0.0146 iter: 7 05:37:16 -4.44 -3.24 -523.703620 2 1 -0.0118 iter: 8 05:38:10 -5.08 -3.29 -523.701641 2 1 -0.0138 iter: 9 05:39:04 -5.14 -3.47 -523.700884 2 1 -0.0091 iter: 10 05:39:58 -5.23 -3.54 -523.700772 2 1 -0.0046 iter: 11 05:40:51 -5.70 -3.59 -523.701044 2 1 -0.0026 iter: 12 05:41:45 -5.79 -3.51 -523.700747 2 1 -0.0047 iter: 13 05:42:39 -5.62 -3.64 -523.700535 2 1 -0.0063 iter: 14 05:43:33 -5.61 -3.75 -523.700468 2 1 -0.0051 iter: 15 05:44:27 -5.64 -3.81 -523.700409 2 1 -0.0068 iter: 16 05:45:21 -5.99 -3.76 -523.700273 2 1 -0.0077 iter: 17 05:46:15 -6.09 -3.94 -523.700140 2 1 -0.0074 iter: 18 05:47:08 -5.75 -4.01 -523.700072 2 1 -0.0081 iter: 19 05:48:02 -6.00 -4.10 -523.700037 2 1 -0.0078 Converged after 19 iterations. Dipole moment: (-55.197431, -41.203804, -0.209791) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.008303) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000038) 1 O ( 0.000000, 0.000000, 0.000039) 2 O ( 0.000000, 0.000000, 0.000058) 3 O ( 0.000000, 0.000000, 0.000059) 4 O ( 0.000000, 0.000000, -0.000192) 5 O ( 0.000000, 0.000000, -0.000009) 6 O ( 0.000000, 0.000000, 0.000018) 7 O ( 0.000000, 0.000000, 0.000018) 8 O ( 0.000000, 0.000000, -0.000092) 9 O ( 0.000000, 0.000000, -0.000200) 10 O ( 0.000000, 0.000000, 0.000012) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, -0.000667) 13 O ( 0.000000, 0.000000, -0.000123) 14 O ( 0.000000, 0.000000, 0.000056) 15 O ( 0.000000, 0.000000, -0.000006) 16 O ( 0.000000, 0.000000, 0.000079) 17 O ( 0.000000, 0.000000, 0.000080) 18 O ( 0.000000, 0.000000, -0.000009) 19 O ( 0.000000, 0.000000, -0.000059) 20 O ( 0.000000, 0.000000, 0.000006) 21 O ( 0.000000, 0.000000, 0.000006) 22 O ( 0.000000, 0.000000, 0.000210) 23 O ( 0.000000, 0.000000, 0.000241) 24 O ( 0.000000, 0.000000, 0.000016) 25 O ( 0.000000, 0.000000, 0.000015) 26 O ( 0.000000, 0.000000, -0.000515) 27 O ( 0.000000, 0.000000, -0.000053) 28 O ( 0.000000, 0.000000, -0.000096) 29 O ( 0.000000, 0.000000, 0.000072) 30 O ( 0.000000, 0.000000, 0.000013) 31 O ( 0.000000, 0.000000, 0.000047) 32 O ( 0.000000, 0.000000, 0.000047) 33 O ( 0.000000, 0.000000, -0.000040) 34 O ( 0.000000, 0.000000, -0.000022) 35 O ( 0.000000, 0.000000, 0.000012) 36 O ( 0.000000, 0.000000, 0.000014) 37 O ( 0.000000, 0.000000, 0.000283) 38 O ( 0.000000, 0.000000, -0.000177) 39 O ( 0.000000, 0.000000, 0.000017) 40 O ( 0.000000, 0.000000, 0.000015) 41 O ( 0.000000, 0.000000, 0.000553) 42 O ( 0.000000, 0.000000, 0.000004) 43 O ( 0.000000, 0.000000, 0.000019) 44 O ( 0.000000, 0.000000, 0.000027) 45 O ( 0.000000, 0.000000, -0.000103) 46 O ( 0.000000, 0.000000, -0.000067) 47 Ru ( 0.000000, 0.000000, 0.000391) 48 Ru ( 0.000000, 0.000000, -0.000119) 49 Ru ( 0.000000, 0.000000, 0.000400) 50 Ru ( 0.000000, 0.000000, -0.000352) 51 Ru ( 0.000000, 0.000000, 0.000380) 52 Ru ( 0.000000, 0.000000, -0.001914) 53 Ru ( 0.000000, 0.000000, 0.000293) 54 Ru ( 0.000000, 0.000000, -0.002981) 55 Ru ( 0.000000, 0.000000, 0.001294) 56 Ru ( 0.000000, 0.000000, -0.000879) 57 Ru ( 0.000000, 0.000000, 0.000255) 58 Ru ( 0.000000, 0.000000, -0.000303) 59 Ru ( 0.000000, 0.000000, 0.001583) 60 Ru ( 0.000000, 0.000000, -0.001425) 61 Ru ( 0.000000, 0.000000, 0.000978) 62 Ru ( 0.000000, 0.000000, 0.000301) 63 Ru ( 0.000000, 0.000000, 0.000070) 64 Ru ( 0.000000, 0.000000, -0.000221) 65 Ru ( 0.000000, 0.000000, 0.002503) 66 Ru ( 0.000000, 0.000000, -0.000818) 67 Ru ( 0.000000, 0.000000, -0.000643) 68 O ( 0.000000, 0.000000, -0.000150) 69 O ( 0.000000, 0.000000, 0.000107) 70 O ( 0.000000, 0.000000, -0.000113) 71 Ni ( 0.000000, 0.000000, 0.001695) 72 Ni ( 0.000000, 0.000000, -0.011532) 73 Ni ( 0.000000, 0.000000, 0.003131) 74 H ( 0.000000, 0.000000, -0.000003) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +382.299174 Potential: -540.690279 External: +0.000000 XC: -389.611277 Entropy (-ST): -0.431024 Local: +24.517857 -------------------------- Free energy: -523.915549 Extrapolated: -523.700037 Dipole-layer corrected work functions: 5.699595, 6.336081 eV Spin contamination: 0.018989 electrons Fermi level: -6.01784 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.08854 0.26814 -6.08866 0.26826 0 341 -6.08177 0.26074 -6.08193 0.26092 0 342 -5.99683 0.13216 -5.99799 0.13402 0 343 -5.97644 0.10136 -5.97684 0.10193 1 340 -6.09155 0.27123 -6.09155 0.27124 1 341 -6.06740 0.24311 -6.06923 0.24550 1 342 -6.01065 0.15470 -6.01068 0.15476 1 343 -5.98455 0.11315 -5.98448 0.11304 Gap: 0.057 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00291 0.04356 -0.35867 1 O 0.00123 -0.05459 0.49496 2 O -0.45881 -0.01589 -0.68912 3 O 0.45701 -0.01551 -0.68812 4 O 0.00238 0.05646 0.10016 5 O -0.00033 -0.02105 0.55846 6 O 0.03821 0.01498 -0.09763 7 O -0.04311 0.01623 -0.10094 8 O 0.01209 0.02545 -0.05305 9 O 0.01310 0.03810 0.00382 10 O -0.02353 0.01998 0.00725 11 O 0.00569 0.02289 0.01058 12 O -0.00425 -0.06128 -0.05715 13 O 0.00116 0.04992 -0.07176 14 O -0.00134 -0.00580 -0.37732 15 O -0.00036 0.01791 0.51454 16 O -0.46327 0.00833 -0.68487 17 O 0.46257 0.00849 -0.68637 18 O -0.01242 0.00334 0.05091 19 O -0.00779 -0.16016 0.40511 20 O -0.02929 -0.03765 -0.03904 21 O 0.02834 -0.04288 -0.04144 22 O 0.00471 -0.00037 0.01709 23 O -0.00713 0.03930 0.07086 24 O -0.00617 0.02386 0.03330 25 O -0.00032 0.00574 0.02898 26 O -0.06314 -0.00120 -0.01616 27 O 0.02256 -0.13185 -0.01579 28 O 0.01843 -0.11767 -0.02020 29 O -0.00153 -0.06438 -0.34965 30 O 0.00093 0.05140 0.50947 31 O -0.45824 0.00651 -0.69601 32 O 0.46072 0.00612 -0.69673 33 O 0.00142 -0.03938 0.03482 34 O -0.01375 0.04279 0.56995 35 O 0.02721 -0.00754 -0.06656 36 O -0.02927 -0.00867 -0.06912 37 O 0.01671 0.01182 0.04080 38 O 0.04212 -0.00091 0.18381 39 O 0.01755 -0.00824 0.00805 40 O -0.01935 -0.00824 0.00128 41 O 0.02089 0.04554 -0.01152 42 O 0.04421 0.05978 -0.04414 43 O -0.02038 0.03786 -0.01435 44 O 0.00119 -0.00345 1.40720 45 O 0.00268 -0.00586 1.33886 46 O -0.00048 0.01432 1.38124 47 Ru 0.00070 0.01748 1.69781 48 Ru -0.00330 0.10922 -2.39039 49 Ru -0.00146 -0.00517 0.05870 50 Ru 0.00898 0.07813 -0.30722 51 Ru -0.00672 -0.00032 -0.05616 52 Ru -0.01123 0.05210 0.05350 53 Ru 0.02483 0.05828 -0.01708 54 Ru 0.00886 -0.04520 -0.00563 55 Ru -0.00115 -0.00006 1.72482 56 Ru -0.00000 -0.05237 -2.35527 57 Ru 0.00093 -0.11794 0.25008 58 Ru 0.00947 0.00578 -0.31375 59 Ru -0.00641 -0.01131 -0.01090 60 Ru -0.00239 0.02674 0.05474 61 Ru 0.00005 -0.01994 1.70110 62 Ru -0.00251 -0.05582 -2.36656 63 Ru 0.00106 0.04270 0.11231 64 Ru 0.00385 -0.03928 -0.31822 65 Ru -0.01085 -0.01621 0.00306 66 Ru -0.00073 -0.04595 0.03447 67 Ru 0.04358 -0.06913 -0.07721 68 O -0.01257 -0.09856 -0.00584 69 O 0.00691 0.01259 0.01742 70 O -0.00495 0.02073 -0.05832 71 Ni 0.00720 0.02651 -0.05889 72 Ni -0.00576 -0.03509 -0.00296 73 Ni -0.01182 0.03942 0.04808 74 H -0.02918 0.06714 -0.03098 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195211 -0.003149 20.146540 ( 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 0.004592 -0.037127 23.363405 ( 0.0000, 0.0000, 0.0000) 9 O 3.192234 -0.019601 22.746588 ( 0.0000, 0.0000, 0.0000) 10 O 1.232096 1.534492 21.434528 ( 0.0000, 0.0000, 0.0000) 11 O 5.157082 1.532917 21.434461 ( 0.0000, 0.0000, 0.0000) 12 O -0.003613 0.062128 25.798935 ( 0.0000, 0.0000, 0.0000) 13 O 4.415613 1.549852 24.699749 ( 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 3.197381 3.081495 20.159744 ( 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 -0.004612 3.072413 23.415519 ( 0.0000, 0.0000, 0.0000) 23 O 3.197193 3.088522 22.549618 ( 0.0000, 0.0000, 0.0000) 24 O 1.236403 4.640836 21.411290 ( 0.0000, 0.0000, 0.0000) 25 O 5.150770 4.639667 21.412117 ( 0.0000, 0.0000, 0.0000) 26 O -0.062950 3.156623 25.945210 ( 0.0000, 0.0000, 0.0000) 27 O 4.390069 4.718431 24.675059 ( 0.0000, 0.0000, 0.0000) 28 O 2.007778 4.706192 24.704097 ( 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 3.195765 6.208786 20.157823 ( 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 -0.008120 6.203353 23.329575 ( 0.0000, 0.0000, 0.0000) 38 O 3.186470 6.195016 22.613299 ( 0.0000, 0.0000, 0.0000) 39 O 1.247061 7.759414 21.407537 ( 0.0000, 0.0000, 0.0000) 40 O 5.136006 7.759737 21.405054 ( 0.0000, 0.0000, 0.0000) 41 O -0.000695 6.251106 25.753587 ( 0.0000, 0.0000, 0.0000) 42 O 4.414757 7.739043 24.638099 ( 0.0000, 0.0000, 0.0000) 43 O 1.980543 7.736203 24.645668 ( 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 -0.004075 -0.022113 21.436941 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195268 1.488041 21.452627 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199998 0.016620 24.928677 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001915 1.493193 24.660742 ( 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 -0.003503 3.095621 21.455997 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193452 4.670445 21.418827 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004985 6.195853 21.449516 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190956 7.768743 21.454272 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200968 6.209454 25.069358 ( 0.0000, 0.0000, 0.0000) 68 O 3.213987 6.287729 26.737009 ( 0.0000, 0.0000, 0.0000) 69 O 3.200013 -0.078573 26.614287 ( 0.0000, 0.0000, 0.0000) 70 O 1.985950 1.565914 24.712276 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.003319 7.737680 24.604720 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003798 4.755585 24.610727 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208260 3.170878 24.489278 ( 0.0000, 0.0000, 1.1000) 74 H 0.683530 3.165598 26.568730 ( 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 05:50:36 -2.74 +inf -525.824081 3 1 -0.0106 iter: 2 05:51:30 -2.06 -1.99 -550.731799 3 1 -0.0082 iter: 3 05:52:24 -2.24 -1.40 -523.800481 4 1 -0.0081 iter: 4 05:53:18 -3.35 -2.70 -523.734477 2 1 -0.0071 iter: 5 05:54:12 -3.82 -2.95 -523.725199 2 1 -0.0073 iter: 6 05:55:06 -4.10 -3.10 -523.711292 2 1 -0.0081 iter: 7 05:55:59 -4.48 -3.35 -523.708783 2 1 -0.0091 iter: 8 05:56:53 -4.72 -3.43 -523.707741 2 1 -0.0073 iter: 9 05:57:47 -5.15 -3.54 -523.709571 2 1 -0.0054 iter: 10 05:58:41 -5.63 -3.29 -523.707021 2 1 -0.0064 iter: 11 05:59:35 -5.67 -3.63 -523.706958 2 1 -0.0067 iter: 12 06:00:29 -5.67 -3.70 -523.706707 2 1 -0.0067 iter: 13 06:01:23 -5.90 -3.78 -523.706723 1 1 -0.0074 iter: 14 06:02:17 -6.24 -3.79 -523.706552 2 1 -0.0061 iter: 15 06:03:11 -6.10 -3.85 -523.706425 2 1 -0.0051 iter: 16 06:04:05 -5.97 -3.94 -523.706312 2 1 -0.0043 iter: 17 06:04:59 -6.08 -4.01 -523.706439 2 1 -0.0051 Converged after 17 iterations. Dipole moment: (-55.192915, -41.832980, -0.215729) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.005075) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000029) 1 O ( 0.000000, 0.000000, 0.000034) 2 O ( 0.000000, 0.000000, 0.000053) 3 O ( 0.000000, 0.000000, 0.000054) 4 O ( 0.000000, 0.000000, -0.000118) 5 O ( 0.000000, 0.000000, -0.000008) 6 O ( 0.000000, 0.000000, 0.000012) 7 O ( 0.000000, 0.000000, 0.000012) 8 O ( 0.000000, 0.000000, -0.000050) 9 O ( 0.000000, 0.000000, -0.000150) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, -0.000391) 13 O ( 0.000000, 0.000000, -0.000103) 14 O ( 0.000000, 0.000000, 0.000039) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, 0.000066) 17 O ( 0.000000, 0.000000, 0.000066) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000041) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, 0.000100) 23 O ( 0.000000, 0.000000, 0.000123) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000291) 27 O ( 0.000000, 0.000000, -0.000036) 28 O ( 0.000000, 0.000000, -0.000061) 29 O ( 0.000000, 0.000000, 0.000055) 30 O ( 0.000000, 0.000000, 0.000019) 31 O ( 0.000000, 0.000000, 0.000046) 32 O ( 0.000000, 0.000000, 0.000046) 33 O ( 0.000000, 0.000000, -0.000025) 34 O ( 0.000000, 0.000000, -0.000018) 35 O ( 0.000000, 0.000000, 0.000007) 36 O ( 0.000000, 0.000000, 0.000008) 37 O ( 0.000000, 0.000000, 0.000167) 38 O ( 0.000000, 0.000000, -0.000115) 39 O ( 0.000000, 0.000000, 0.000011) 40 O ( 0.000000, 0.000000, 0.000009) 41 O ( 0.000000, 0.000000, 0.000294) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, 0.000006) 44 O ( 0.000000, 0.000000, 0.000016) 45 O ( 0.000000, 0.000000, -0.000034) 46 O ( 0.000000, 0.000000, -0.000042) 47 Ru ( 0.000000, 0.000000, 0.000462) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, 0.000265) 50 Ru ( 0.000000, 0.000000, -0.000241) 51 Ru ( 0.000000, 0.000000, 0.000230) 52 Ru ( 0.000000, 0.000000, -0.001343) 53 Ru ( 0.000000, 0.000000, 0.000170) 54 Ru ( 0.000000, 0.000000, -0.001833) 55 Ru ( 0.000000, 0.000000, 0.000976) 56 Ru ( 0.000000, 0.000000, -0.000390) 57 Ru ( 0.000000, 0.000000, 0.000219) 58 Ru ( 0.000000, 0.000000, -0.000197) 59 Ru ( 0.000000, 0.000000, 0.000766) 60 Ru ( 0.000000, 0.000000, -0.000998) 61 Ru ( 0.000000, 0.000000, 0.000818) 62 Ru ( 0.000000, 0.000000, 0.000088) 63 Ru ( 0.000000, 0.000000, 0.000031) 64 Ru ( 0.000000, 0.000000, -0.000149) 65 Ru ( 0.000000, 0.000000, 0.001416) 66 Ru ( 0.000000, 0.000000, -0.000415) 67 Ru ( 0.000000, 0.000000, -0.000461) 68 O ( 0.000000, 0.000000, -0.000105) 69 O ( 0.000000, 0.000000, 0.000081) 70 O ( 0.000000, 0.000000, -0.000096) 71 Ni ( 0.000000, 0.000000, 0.000994) 72 Ni ( 0.000000, 0.000000, -0.006575) 73 Ni ( 0.000000, 0.000000, 0.001332) 74 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +381.590458 Potential: -540.140953 External: +0.000000 XC: -389.463056 Entropy (-ST): -0.431054 Local: +24.522639 -------------------------- Free energy: -523.921966 Extrapolated: -523.706439 Dipole-layer corrected work functions: 5.694926, 6.349429 eV Spin contamination: 0.011622 electrons Fermi level: -6.02218 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09362 0.26890 -6.09362 0.26891 0 341 -6.08783 0.26267 -6.08789 0.26274 0 342 -5.99762 0.12653 -5.99832 0.12764 0 343 -5.98159 0.10250 -5.98185 0.10288 1 340 -6.09869 0.27402 -6.09860 0.27392 1 341 -6.06892 0.23935 -6.07026 0.24114 1 342 -6.01612 0.15658 -6.01617 0.15667 1 343 -5.99053 0.11561 -5.99045 0.11549 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00294 0.04424 -0.35202 1 O 0.00101 -0.05599 0.50147 2 O -0.45852 -0.01563 -0.68500 3 O 0.45682 -0.01521 -0.68395 4 O 0.00431 0.03969 0.11581 5 O -0.00141 -0.02052 0.56230 6 O 0.03491 0.01510 -0.08832 7 O -0.04014 0.01564 -0.09222 8 O 0.00896 0.01538 -0.06810 9 O 0.00660 0.03398 0.00842 10 O -0.01704 0.02575 0.00708 11 O 0.00150 0.03100 0.01008 12 O -0.00332 -0.02889 -0.06530 13 O -0.01495 0.06824 -0.05405 14 O -0.00170 -0.00622 -0.36883 15 O -0.00043 0.01741 0.51690 16 O -0.46259 0.00831 -0.68119 17 O 0.46192 0.00844 -0.68253 18 O -0.01284 0.00555 0.05881 19 O -0.00836 -0.15448 0.41176 20 O -0.02986 -0.03922 -0.03168 21 O 0.02873 -0.04394 -0.03473 22 O 0.00721 0.00711 0.01881 23 O -0.01051 0.03476 0.10544 24 O -0.00195 0.03348 0.04203 25 O -0.00850 0.02122 0.03827 26 O -0.13793 0.01607 -0.10666 27 O 0.01225 -0.06708 -0.00129 28 O 0.01170 -0.13111 -0.00870 29 O -0.00141 -0.06243 -0.34135 30 O 0.00078 0.05223 0.51139 31 O -0.45759 0.00625 -0.69176 32 O 0.46018 0.00584 -0.69245 33 O 0.00037 -0.04143 0.06650 34 O -0.01358 0.04537 0.57939 35 O 0.02434 -0.00581 -0.05375 36 O -0.02646 -0.00682 -0.05640 37 O 0.01896 0.01281 0.01869 38 O 0.01716 -0.00856 0.19086 39 O 0.02172 0.00189 0.00829 40 O -0.01729 0.00168 -0.00023 41 O 0.01561 0.02285 -0.03354 42 O 0.00579 0.04638 -0.03158 43 O 0.01679 0.02297 -0.00411 44 O 0.00111 -0.00380 1.43268 45 O 0.00262 -0.00615 1.36707 46 O -0.00047 0.01402 1.40755 47 Ru 0.00069 0.01751 1.69485 48 Ru -0.00344 0.10778 -2.35948 49 Ru -0.00049 0.00758 0.10789 50 Ru 0.00982 0.08625 -0.29354 51 Ru -0.00353 -0.01651 -0.00744 52 Ru -0.00667 0.06743 0.01476 53 Ru 0.01850 -0.00783 0.02322 54 Ru 0.01987 -0.04163 0.00424 55 Ru -0.00113 0.00046 1.72235 56 Ru -0.00023 -0.05332 -2.32813 57 Ru 0.00090 -0.11317 0.29233 58 Ru 0.00995 0.00326 -0.29732 59 Ru -0.00287 -0.03005 -0.00597 60 Ru 0.00208 0.03566 0.03385 61 Ru 0.00000 -0.02017 1.69805 62 Ru -0.00251 -0.05338 -2.33786 63 Ru 0.00129 0.03876 0.14059 64 Ru 0.00407 -0.04953 -0.31103 65 Ru -0.00887 -0.05161 0.03035 66 Ru -0.00081 -0.00832 0.01820 67 Ru 0.03641 -0.08823 -0.05760 68 O -0.01925 -0.09444 -0.07573 69 O 0.00892 0.03067 -0.01053 70 O -0.00761 0.04854 -0.03817 71 Ni 0.01022 -0.01122 -0.01511 72 Ni 0.00466 -0.01316 0.02765 73 Ni -0.00368 0.00688 0.05439 74 H 0.09128 0.06987 0.07024 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195538 0.004253 20.157300 ( 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 0.005741 -0.035768 23.361323 ( 0.0000, 0.0000, 0.0000) 9 O 3.193875 -0.013258 22.745039 ( 0.0000, 0.0000, 0.0000) 10 O 1.229244 1.535671 21.434752 ( 0.0000, 0.0000, 0.0000) 11 O 5.158163 1.534367 21.435063 ( 0.0000, 0.0000, 0.0000) 12 O -0.004380 0.054142 25.792064 ( 0.0000, 0.0000, 0.0000) 13 O 4.414673 1.556371 24.691919 ( 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 3.196112 3.082358 20.164175 ( 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 -0.004292 3.072669 23.418809 ( 0.0000, 0.0000, 0.0000) 23 O 3.196458 3.095278 22.558175 ( 0.0000, 0.0000, 0.0000) 24 O 1.235180 4.640987 21.414482 ( 0.0000, 0.0000, 0.0000) 25 O 5.151473 4.637688 21.414943 ( 0.0000, 0.0000, 0.0000) 26 O -0.066872 3.157145 25.944585 ( 0.0000, 0.0000, 0.0000) 27 O 4.395039 4.700561 24.672055 ( 0.0000, 0.0000, 0.0000) 28 O 2.007991 4.689560 24.700444 ( 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 3.195818 6.205334 20.158776 ( 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 -0.006374 6.204916 23.335213 ( 0.0000, 0.0000, 0.0000) 38 O 3.190819 6.195902 22.632332 ( 0.0000, 0.0000, 0.0000) 39 O 1.248326 7.757474 21.408420 ( 0.0000, 0.0000, 0.0000) 40 O 5.134157 7.757934 21.405290 ( 0.0000, 0.0000, 0.0000) 41 O 0.001533 6.257118 25.754393 ( 0.0000, 0.0000, 0.0000) 42 O 4.423790 7.745197 24.633466 ( 0.0000, 0.0000, 0.0000) 43 O 1.974755 7.739329 24.644073 ( 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 -0.004869 -0.021311 21.428437 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194033 1.489425 21.461366 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201772 0.025859 24.930526 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001894 1.490617 24.660319 ( 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 -0.004354 3.098071 21.454855 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192767 4.671196 21.429484 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005720 6.199674 21.449514 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191041 7.763262 21.461623 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202870 6.207741 25.065797 ( 0.0000, 0.0000, 0.0000) 68 O 3.212476 6.276964 26.733414 ( 0.0000, 0.0000, 0.0000) 69 O 3.200779 -0.076600 26.613134 ( 0.0000, 0.0000, 0.0000) 70 O 1.987286 1.569307 24.706302 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004361 7.741813 24.597588 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003251 4.750536 24.608847 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207032 3.173550 24.494046 ( 0.0000, 0.0000, 1.1000) 74 H 0.679082 3.172736 26.564495 ( 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 06:07:33 -1.99 +inf -534.718812 3 1 -0.0024 iter: 2 06:08:27 -1.13 -1.56 -679.235050 37 1 -0.0005 iter: 3 06:09:21 -1.47 -1.10 -527.324898 38 1 -0.0025 iter: 4 06:10:15 -2.03 -1.88 -524.191171 4 1 -0.0027 iter: 5 06:11:09 -2.26 -2.35 -523.949317 4 1 -0.0017 iter: 6 06:12:03 -3.19 -2.42 -523.761911 3 1 -0.0028 iter: 7 06:12:57 -3.79 -2.81 -523.745494 2 1 -0.0042 iter: 8 06:13:51 -3.76 -2.88 -523.770298 3 1 -0.0026 iter: 9 06:14:45 -4.33 -2.71 -523.716413 2 1 -0.0040 iter: 10 06:15:39 -4.47 -3.09 -523.712962 2 1 -0.0048 iter: 11 06:16:33 -4.80 -3.14 -523.710587 2 1 -0.0041 iter: 12 06:17:27 -4.90 -3.22 -523.710826 2 1 -0.0045 iter: 13 06:18:21 -5.35 -3.23 -523.709312 2 1 -0.0052 iter: 14 06:19:15 -5.37 -3.30 -523.708972 2 1 -0.0029 iter: 15 06:20:09 -5.14 -3.32 -523.707394 2 1 -0.0018 iter: 16 06:21:03 -5.34 -3.46 -523.708025 2 1 -0.0028 iter: 17 06:21:57 -5.43 -3.39 -523.706597 2 1 -0.0010 iter: 18 06:22:51 -5.22 -3.56 -523.706284 2 1 -0.0013 iter: 19 06:23:45 -5.34 -3.60 -523.705765 2 1 +0.0001 iter: 20 06:24:39 -5.67 -3.69 -523.705980 2 1 +0.0006 iter: 21 06:25:33 -5.88 -3.65 -523.705493 2 1 -0.0009 iter: 22 06:26:26 -5.75 -3.76 -523.705423 2 1 -0.0011 iter: 23 06:27:20 -5.92 -3.81 -523.705389 2 1 -0.0012 iter: 24 06:28:14 -6.35 -3.78 -523.705493 2 1 -0.0010 iter: 25 06:29:08 -6.50 -3.83 -523.705388 2 1 -0.0009 iter: 26 06:30:02 -6.38 -3.86 -523.705414 2 1 -0.0012 iter: 27 06:30:56 -6.52 -3.90 -523.705431 2 1 -0.0015 iter: 28 06:31:50 -6.97 -3.90 -523.705543 2 1 -0.0014 iter: 29 06:32:44 -6.79 -3.92 -523.705458 2 1 -0.0017 iter: 30 06:33:38 -6.56 -3.96 -523.705476 2 1 -0.0013 iter: 31 06:34:32 -6.53 -3.98 -523.705503 2 1 -0.0019 iter: 32 06:35:26 -6.64 -3.95 -523.705705 2 1 -0.0014 iter: 33 06:36:20 -6.48 -3.95 -523.705524 2 1 -0.0019 iter: 34 06:37:14 -6.33 -4.04 -523.705542 2 1 -0.0008 Converged after 34 iterations. Dipole moment: (-55.145635, -43.431283, -0.211979) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000947) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000012) 1 O ( 0.000000, 0.000000, 0.000006) 2 O ( 0.000000, 0.000000, 0.000029) 3 O ( 0.000000, 0.000000, 0.000029) 4 O ( 0.000000, 0.000000, -0.000038) 5 O ( 0.000000, 0.000000, -0.000006) 6 O ( 0.000000, 0.000000, 0.000004) 7 O ( 0.000000, 0.000000, 0.000004) 8 O ( 0.000000, 0.000000, -0.000008) 9 O ( 0.000000, 0.000000, -0.000042) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, -0.000008) 13 O ( 0.000000, 0.000000, -0.000017) 14 O ( 0.000000, 0.000000, 0.000019) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, 0.000032) 17 O ( 0.000000, 0.000000, 0.000032) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000010) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000023) 23 O ( 0.000000, 0.000000, 0.000040) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000099) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000013) 29 O ( 0.000000, 0.000000, 0.000021) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000025) 32 O ( 0.000000, 0.000000, 0.000025) 33 O ( 0.000000, 0.000000, -0.000012) 34 O ( 0.000000, 0.000000, -0.000011) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000003) 37 O ( 0.000000, 0.000000, 0.000048) 38 O ( 0.000000, 0.000000, -0.000035) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, 0.000118) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000048) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000058) 47 Ru ( 0.000000, 0.000000, 0.000295) 48 Ru ( 0.000000, 0.000000, -0.000018) 49 Ru ( 0.000000, 0.000000, 0.000085) 50 Ru ( 0.000000, 0.000000, -0.000065) 51 Ru ( 0.000000, 0.000000, 0.000078) 52 Ru ( 0.000000, 0.000000, -0.000406) 53 Ru ( 0.000000, 0.000000, 0.000048) 54 Ru ( 0.000000, 0.000000, -0.000146) 55 Ru ( 0.000000, 0.000000, 0.000439) 56 Ru ( 0.000000, 0.000000, -0.000080) 57 Ru ( 0.000000, 0.000000, 0.000083) 58 Ru ( 0.000000, 0.000000, -0.000078) 59 Ru ( 0.000000, 0.000000, 0.000172) 60 Ru ( 0.000000, 0.000000, -0.000366) 61 Ru ( 0.000000, 0.000000, 0.000399) 62 Ru ( 0.000000, 0.000000, -0.000355) 63 Ru ( 0.000000, 0.000000, 0.000027) 64 Ru ( 0.000000, 0.000000, -0.000074) 65 Ru ( 0.000000, 0.000000, 0.000603) 66 Ru ( 0.000000, 0.000000, -0.000127) 67 Ru ( 0.000000, 0.000000, -0.000159) 68 O ( 0.000000, 0.000000, -0.000046) 69 O ( 0.000000, 0.000000, 0.000022) 70 O ( 0.000000, 0.000000, -0.000014) 71 Ni ( 0.000000, 0.000000, 0.000116) 72 Ni ( 0.000000, 0.000000, -0.002483) 73 Ni ( 0.000000, 0.000000, 0.000933) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +377.520126 Potential: -536.459519 External: +0.000000 XC: -389.056069 Entropy (-ST): -0.432112 Local: +24.505975 -------------------------- Free energy: -523.921598 Extrapolated: -523.705542 Dipole-layer corrected work functions: 5.700028, 6.343156 eV Spin contamination: 0.004658 electrons Fermi level: -6.02159 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09280 0.26866 -6.09278 0.26865 0 341 -6.08646 0.26180 -6.08649 0.26183 0 342 -5.99758 0.12739 -5.99787 0.12786 0 343 -5.98220 0.10421 -5.98228 0.10432 1 340 -6.09605 0.27198 -6.09607 0.27200 1 341 -6.07011 0.24173 -6.07030 0.24199 1 342 -6.01477 0.15531 -6.01469 0.15518 1 343 -5.99012 0.11588 -5.99014 0.11591 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00307 0.04655 -0.35926 1 O 0.00038 -0.05562 0.51567 2 O -0.45682 -0.01560 -0.69440 3 O 0.45537 -0.01511 -0.69323 4 O 0.00419 -0.15309 -0.01465 5 O -0.00385 -0.01991 0.49611 6 O 0.02708 0.01610 -0.08763 7 O -0.03328 0.01512 -0.09255 8 O -0.01055 0.00840 -0.17137 9 O -0.01333 -0.09248 0.06262 10 O 0.04719 0.03534 -0.00297 11 O -0.04600 0.03932 -0.00046 12 O -0.00530 0.04785 0.01108 13 O 0.00588 0.00911 -0.00794 14 O -0.00221 -0.00122 -0.37521 15 O 0.00009 0.01363 0.52711 16 O -0.46121 0.00868 -0.69289 17 O 0.46055 0.00876 -0.69412 18 O -0.00103 0.00531 0.03280 19 O -0.01024 -0.15154 0.40402 20 O -0.02603 -0.04298 -0.03712 21 O 0.02444 -0.04659 -0.04157 22 O 0.00453 -0.03824 -0.06166 23 O -0.00338 -0.08790 0.00205 24 O 0.02530 0.08054 0.02814 25 O -0.05115 0.12342 0.03310 26 O -0.26513 -0.04033 -0.21922 27 O -0.11920 0.31853 0.10067 28 O 0.00581 0.28493 0.11694 29 O -0.00152 -0.06575 -0.34451 30 O 0.00041 0.05329 0.52557 31 O -0.45640 0.00582 -0.70147 32 O 0.45924 0.00528 -0.70189 33 O -0.00129 -0.04484 0.08882 34 O -0.01501 0.04723 0.58192 35 O 0.02159 0.00126 -0.04967 36 O -0.02365 0.00040 -0.05292 37 O 0.02730 -0.03071 -0.14501 38 O -0.03112 -0.08064 0.03696 39 O 0.02222 0.08953 -0.01000 40 O 0.00396 0.08462 -0.01532 41 O 0.00143 -0.10172 -0.13070 42 O -0.30831 0.01943 0.06948 43 O 0.29608 0.03077 0.06128 44 O 0.00058 -0.00276 1.40023 45 O 0.00257 -0.00817 1.33765 46 O -0.00060 0.01239 1.37860 47 Ru 0.00066 0.01672 1.69890 48 Ru -0.00349 0.10406 -2.38566 49 Ru 0.00173 0.03427 0.19248 50 Ru 0.01204 0.08950 -0.30892 51 Ru 0.00189 -0.03800 0.07252 52 Ru -0.00164 0.19254 -0.04223 53 Ru 0.01030 -0.13313 -0.14886 54 Ru 0.03143 0.02459 -0.05496 55 Ru -0.00115 0.00154 1.72428 56 Ru -0.00033 -0.05271 -2.36086 57 Ru -0.00032 -0.10220 0.33442 58 Ru 0.01130 0.00875 -0.30608 59 Ru 0.00501 -0.06708 0.02973 60 Ru 0.00950 0.09129 0.01275 61 Ru -0.00012 -0.01981 1.69982 62 Ru -0.00237 -0.04955 -2.36568 63 Ru 0.00150 0.02442 0.15431 64 Ru 0.00484 -0.06996 -0.32991 65 Ru -0.00887 -0.13508 0.05350 66 Ru -0.00312 0.05975 -0.03558 67 Ru 0.04269 -0.20510 -0.25876 68 O -0.00496 -0.00567 -0.03484 69 O 0.01464 0.06878 0.08029 70 O -0.08217 0.01613 0.04476 71 Ni 0.01172 -0.07142 0.06489 72 Ni 0.02052 0.03186 0.09641 73 Ni 0.02631 -0.07071 0.03662 74 H 0.19715 0.05050 0.15931 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195435 0.000126 20.152946 ( 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 0.005214 -0.036209 23.360728 ( 0.0000, 0.0000, 0.0000) 9 O 3.193076 -0.016598 22.746258 ( 0.0000, 0.0000, 0.0000) 10 O 1.230745 1.535533 21.434684 ( 0.0000, 0.0000, 0.0000) 11 O 5.157384 1.534159 21.434853 ( 0.0000, 0.0000, 0.0000) 12 O -0.004079 0.057937 25.794896 ( 0.0000, 0.0000, 0.0000) 13 O 4.415109 1.553814 24.695122 ( 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 3.196612 3.082002 20.162721 ( 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 -0.004373 3.072366 23.416967 ( 0.0000, 0.0000, 0.0000) 23 O 3.196714 3.091747 22.554847 ( 0.0000, 0.0000, 0.0000) 24 O 1.235904 4.641689 21.413435 ( 0.0000, 0.0000, 0.0000) 25 O 5.150766 4.639559 21.414069 ( 0.0000, 0.0000, 0.0000) 26 O -0.066270 3.156753 25.944083 ( 0.0000, 0.0000, 0.0000) 27 O 4.392034 4.710359 24.674046 ( 0.0000, 0.0000, 0.0000) 28 O 2.008045 4.698280 24.702781 ( 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 3.195792 6.206374 20.159349 ( 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 -0.006896 6.204084 23.331846 ( 0.0000, 0.0000, 0.0000) 38 O 3.188750 6.194931 22.624977 ( 0.0000, 0.0000, 0.0000) 39 O 1.248031 7.758955 21.407999 ( 0.0000, 0.0000, 0.0000) 40 O 5.134914 7.759318 21.405085 ( 0.0000, 0.0000, 0.0000) 41 O 0.000612 6.253884 25.752972 ( 0.0000, 0.0000, 0.0000) 42 O 4.417719 7.742789 24.635808 ( 0.0000, 0.0000, 0.0000) 43 O 1.979357 7.738263 24.645133 ( 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 -0.004518 -0.022021 21.432781 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194552 1.490461 21.457092 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201176 0.020706 24.929097 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002184 1.491602 24.660149 ( 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 -0.003949 3.096263 21.455511 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193163 4.671642 21.424705 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005502 6.196667 21.450002 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190975 7.766079 21.458015 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202569 6.206655 25.065745 ( 0.0000, 0.0000, 0.0000) 68 O 3.213026 6.281320 26.734150 ( 0.0000, 0.0000, 0.0000) 69 O 3.200568 -0.076935 26.613874 ( 0.0000, 0.0000, 0.0000) 70 O 1.986068 1.568103 24.709040 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004000 7.739394 24.601167 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003623 4.752993 24.610433 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207748 3.172000 24.492385 ( 0.0000, 0.0000, 1.1000) 74 H 0.681686 3.170166 26.566854 ( 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 06:39:41 -2.65 +inf -525.008316 3 1 -0.0010 iter: 2 06:40:35 -2.22 -2.06 -541.865986 3 1 -0.0014 iter: 3 06:41:29 -2.39 -1.47 -523.793734 3 1 -0.0007 iter: 4 06:42:24 -3.45 -2.77 -523.743287 3 1 -0.0006 iter: 5 06:43:18 -3.93 -3.04 -523.736316 2 1 -0.0005 iter: 6 06:44:12 -4.33 -3.07 -523.720171 3 1 -0.0003 iter: 7 06:45:06 -4.70 -3.20 -523.716699 2 1 -0.0005 iter: 8 06:46:00 -4.92 -3.39 -523.714939 2 1 -0.0005 iter: 9 06:46:54 -4.89 -3.40 -523.713622 2 1 -0.0006 iter: 10 06:47:48 -5.68 -3.56 -523.713527 2 1 -0.0006 iter: 11 06:48:42 -5.62 -3.56 -523.713736 2 1 -0.0006 iter: 12 06:49:37 -5.79 -3.56 -523.713383 2 1 -0.0005 iter: 13 06:50:31 -5.84 -3.66 -523.713405 2 1 -0.0006 iter: 14 06:51:25 -5.81 -3.68 -523.713127 2 1 -0.0003 iter: 15 06:52:19 -5.97 -3.74 -523.713106 2 1 -0.0003 iter: 16 06:53:13 -5.97 -3.82 -523.712859 2 1 -0.0002 iter: 17 06:54:08 -5.87 -3.97 -523.712749 2 1 -0.0000 iter: 18 06:55:02 -6.11 -4.04 -523.712639 2 1 -0.0004 Converged after 18 iterations. Dipole moment: (-55.129304, -42.604366, -0.212927) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000572) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000010) 1 O ( 0.000000, 0.000000, 0.000004) 2 O ( 0.000000, 0.000000, 0.000021) 3 O ( 0.000000, 0.000000, 0.000021) 4 O ( 0.000000, 0.000000, -0.000027) 5 O ( 0.000000, 0.000000, -0.000005) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000028) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, -0.000005) 14 O ( 0.000000, 0.000000, 0.000014) 15 O ( 0.000000, 0.000000, -0.000004) 16 O ( 0.000000, 0.000000, 0.000023) 17 O ( 0.000000, 0.000000, 0.000023) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000008) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000021) 23 O ( 0.000000, 0.000000, 0.000032) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000067) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000009) 29 O ( 0.000000, 0.000000, 0.000016) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000019) 32 O ( 0.000000, 0.000000, 0.000019) 33 O ( 0.000000, 0.000000, -0.000008) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000023) 38 O ( 0.000000, 0.000000, -0.000026) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, 0.000042) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000032) 45 O ( 0.000000, 0.000000, -0.000022) 46 O ( 0.000000, 0.000000, -0.000027) 47 Ru ( 0.000000, 0.000000, 0.000240) 48 Ru ( 0.000000, 0.000000, -0.000134) 49 Ru ( 0.000000, 0.000000, 0.000071) 50 Ru ( 0.000000, 0.000000, -0.000056) 51 Ru ( 0.000000, 0.000000, 0.000066) 52 Ru ( 0.000000, 0.000000, -0.000281) 53 Ru ( 0.000000, 0.000000, 0.000034) 54 Ru ( 0.000000, 0.000000, -0.000043) 55 Ru ( 0.000000, 0.000000, 0.000325) 56 Ru ( 0.000000, 0.000000, -0.000106) 57 Ru ( 0.000000, 0.000000, 0.000064) 58 Ru ( 0.000000, 0.000000, -0.000059) 59 Ru ( 0.000000, 0.000000, 0.000113) 60 Ru ( 0.000000, 0.000000, -0.000255) 61 Ru ( 0.000000, 0.000000, 0.000302) 62 Ru ( 0.000000, 0.000000, -0.000129) 63 Ru ( 0.000000, 0.000000, 0.000020) 64 Ru ( 0.000000, 0.000000, -0.000059) 65 Ru ( 0.000000, 0.000000, 0.000410) 66 Ru ( 0.000000, 0.000000, -0.000100) 67 Ru ( 0.000000, 0.000000, -0.000099) 68 O ( 0.000000, 0.000000, -0.000029) 69 O ( 0.000000, 0.000000, 0.000012) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, 0.000042) 72 Ni ( 0.000000, 0.000000, -0.001704) 73 Ni ( 0.000000, 0.000000, 0.000694) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.258668 Potential: -538.020662 External: +0.000000 XC: -389.223601 Entropy (-ST): -0.431665 Local: +24.488789 -------------------------- Free energy: -523.928471 Extrapolated: -523.712639 Dipole-layer corrected work functions: 5.700141, 6.346142 eV Spin contamination: 0.003295 electrons Fermi level: -6.02314 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09380 0.26809 -6.09380 0.26809 0 341 -6.08734 0.26104 -6.08737 0.26108 0 342 -6.00134 0.13090 -6.00155 0.13123 0 343 -5.98266 0.10266 -5.98272 0.10275 1 340 -6.09699 0.27137 -6.09702 0.27140 1 341 -6.07298 0.24348 -6.07308 0.24361 1 342 -6.01590 0.15462 -6.01583 0.15449 1 343 -5.99074 0.11448 -5.99076 0.11451 Gap: 0.057 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00293 0.04333 -0.36463 1 O 0.00060 -0.05585 0.50647 2 O -0.46144 -0.01562 -0.68818 3 O 0.45992 -0.01520 -0.68707 4 O 0.00837 -0.03480 0.06241 5 O -0.00260 -0.01684 0.53112 6 O 0.02765 0.01481 -0.08826 7 O -0.03344 0.01486 -0.09252 8 O -0.00405 -0.01583 -0.06941 9 O -0.00387 -0.00754 0.00844 10 O 0.01740 0.01829 -0.00721 11 O -0.02094 0.02064 -0.00579 12 O -0.00153 -0.00529 -0.03766 13 O -0.00281 0.01401 -0.02150 14 O -0.00190 -0.00219 -0.37983 15 O -0.00021 0.01514 0.52126 16 O -0.46601 0.00866 -0.68579 17 O 0.46537 0.00879 -0.68710 18 O -0.00537 0.01214 0.03000 19 O -0.00960 -0.15326 0.41105 20 O -0.02813 -0.04044 -0.03586 21 O 0.02654 -0.04464 -0.03957 22 O 0.00309 0.00480 -0.01018 23 O -0.00442 -0.00471 0.04705 24 O 0.00911 0.03233 0.02698 25 O -0.02337 0.04915 0.03150 26 O -0.11495 0.01080 -0.11984 27 O -0.04136 0.10275 0.05209 28 O -0.00607 0.03403 0.06126 29 O -0.00138 -0.06569 -0.35071 30 O 0.00060 0.05221 0.51576 31 O -0.46083 0.00605 -0.69527 32 O 0.46362 0.00556 -0.69587 33 O -0.00123 -0.03455 0.04586 34 O -0.01411 0.04581 0.58004 35 O 0.02351 -0.00493 -0.05712 36 O -0.02568 -0.00592 -0.06068 37 O 0.01908 0.01358 -0.05357 38 O -0.02379 -0.03350 0.10220 39 O 0.00661 0.03310 -0.00694 40 O 0.00278 0.03131 -0.01171 41 O 0.00521 -0.03157 -0.05300 42 O -0.10214 0.01667 0.01630 43 O 0.10899 0.01185 0.02606 44 O 0.00092 -0.00275 1.41112 45 O 0.00246 -0.00638 1.34506 46 O -0.00051 0.01264 1.38819 47 Ru 0.00064 0.01686 1.70019 48 Ru -0.00335 0.10539 -2.39041 49 Ru 0.00109 0.02669 0.13118 50 Ru 0.01110 0.08703 -0.30153 51 Ru -0.00263 0.00166 -0.02340 52 Ru -0.00397 0.03326 0.00115 53 Ru 0.00421 -0.00310 -0.03923 54 Ru 0.01945 -0.00082 -0.05660 55 Ru -0.00113 0.00094 1.72649 56 Ru -0.00028 -0.05351 -2.36362 57 Ru -0.00063 -0.10974 0.30253 58 Ru 0.01116 0.00602 -0.30557 59 Ru -0.00476 0.00138 -0.00311 60 Ru 0.00024 0.00806 0.05129 61 Ru -0.00007 -0.01994 1.70278 62 Ru -0.00251 -0.04993 -2.36961 63 Ru 0.00114 0.02792 0.14455 64 Ru 0.00446 -0.06089 -0.31918 65 Ru -0.00343 -0.01945 0.00878 66 Ru 0.00466 0.02435 0.01118 67 Ru 0.00645 -0.07534 -0.09356 68 O -0.01915 -0.04456 -0.08799 69 O 0.01235 0.06185 0.01439 70 O -0.04824 0.01233 0.01245 71 Ni 0.01213 -0.00490 0.00088 72 Ni 0.01078 -0.02426 0.03485 73 Ni 0.00297 -0.02573 0.03762 74 H 0.06815 0.04858 0.05365 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195588 -0.000271 20.154427 ( 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 0.005203 -0.036356 23.359249 ( 0.0000, 0.0000, 0.0000) 9 O 3.193085 -0.016561 22.746439 ( 0.0000, 0.0000, 0.0000) 10 O 1.230943 1.535944 21.434578 ( 0.0000, 0.0000, 0.0000) 11 O 5.157038 1.534621 21.434791 ( 0.0000, 0.0000, 0.0000) 12 O -0.004151 0.057473 25.793970 ( 0.0000, 0.0000, 0.0000) 13 O 4.415085 1.554334 24.694337 ( 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 3.196462 3.082228 20.163469 ( 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 -0.004311 3.072402 23.416837 ( 0.0000, 0.0000, 0.0000) 23 O 3.196609 3.091831 22.555955 ( 0.0000, 0.0000, 0.0000) 24 O 1.236031 4.642355 21.414046 ( 0.0000, 0.0000, 0.0000) 25 O 5.150355 4.640444 21.414739 ( 0.0000, 0.0000, 0.0000) 26 O -0.067559 3.156880 25.942894 ( 0.0000, 0.0000, 0.0000) 27 O 4.391430 4.711491 24.674849 ( 0.0000, 0.0000, 0.0000) 28 O 2.007995 4.698488 24.703721 ( 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 3.195776 6.205576 20.160243 ( 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 -0.006470 6.204338 23.331098 ( 0.0000, 0.0000, 0.0000) 38 O 3.188581 6.194327 22.627607 ( 0.0000, 0.0000, 0.0000) 39 O 1.248234 7.759519 21.407913 ( 0.0000, 0.0000, 0.0000) 40 O 5.134864 7.759853 21.404888 ( 0.0000, 0.0000, 0.0000) 41 O 0.000815 6.253580 25.751986 ( 0.0000, 0.0000, 0.0000) 42 O 4.416126 7.743420 24.635906 ( 0.0000, 0.0000, 0.0000) 43 O 1.981179 7.738696 24.645527 ( 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 -0.004606 -0.021982 21.432023 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194420 1.491336 21.457491 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201381 0.021010 24.928492 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002491 1.491434 24.659082 ( 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 -0.004068 3.096300 21.455426 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193143 4.671916 21.426015 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005613 6.196366 21.450155 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191051 7.766215 21.458465 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202882 6.205084 25.063921 ( 0.0000, 0.0000, 0.0000) 68 O 3.212645 6.280069 26.732370 ( 0.0000, 0.0000, 0.0000) 69 O 3.200820 -0.075790 26.613988 ( 0.0000, 0.0000, 0.0000) 70 O 1.985215 1.568434 24.708945 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004250 7.739473 24.600847 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003758 4.752371 24.610952 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207772 3.171705 24.493247 ( 0.0000, 0.0000, 1.1000) 74 H 0.681701 3.171350 26.566794 ( 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 06:57:30 -2.84 +inf -528.622475 3 1 -0.0000 iter: 2 06:58:24 -1.72 -1.78 -582.739167 3 1 +0.0002 iter: 3 06:59:18 -1.94 -1.30 -524.024194 37 1 +0.0001 iter: 4 07:00:12 -3.02 -2.39 -523.805873 3 1 +0.0001 iter: 5 07:01:06 -3.49 -2.69 -523.755303 2 1 +0.0002 iter: 6 07:02:01 -3.89 -2.94 -523.733981 3 1 +0.0004 iter: 7 07:02:55 -3.98 -3.03 -523.726447 2 1 -0.0000 iter: 8 07:03:49 -4.60 -3.20 -523.719429 2 1 -0.0003 iter: 9 07:04:43 -4.63 -3.35 -523.716598 2 1 -0.0002 iter: 10 07:05:37 -5.17 -3.52 -523.716198 2 1 -0.0001 iter: 11 07:06:32 -5.28 -3.61 -523.717175 2 1 -0.0003 iter: 12 07:07:26 -5.62 -3.54 -523.716022 2 1 -0.0004 iter: 13 07:08:20 -5.96 -3.76 -523.716081 2 1 -0.0004 iter: 14 07:09:14 -5.94 -3.79 -523.715882 2 1 -0.0004 iter: 15 07:10:09 -6.00 -3.87 -523.715900 2 1 -0.0004 iter: 16 07:11:03 -6.40 -3.83 -523.715640 2 1 -0.0004 iter: 17 07:11:57 -6.55 -3.91 -523.715536 2 1 -0.0003 iter: 18 07:12:51 -6.49 -3.97 -523.715337 2 1 -0.0003 iter: 19 07:13:45 -6.54 -4.07 -523.715250 2 1 -0.0004 Converged after 19 iterations. Dipole moment: (-55.094276, -42.654265, -0.215017) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000462) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000005) 2 O ( 0.000000, 0.000000, 0.000009) 3 O ( 0.000000, 0.000000, 0.000009) 4 O ( 0.000000, 0.000000, -0.000017) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000021) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000009) 13 O ( 0.000000, 0.000000, -0.000011) 14 O ( 0.000000, 0.000000, 0.000007) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000010) 17 O ( 0.000000, 0.000000, 0.000010) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000006) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000007) 23 O ( 0.000000, 0.000000, 0.000017) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000038) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000008) 29 O ( 0.000000, 0.000000, 0.000009) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000008) 32 O ( 0.000000, 0.000000, 0.000008) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000023) 38 O ( 0.000000, 0.000000, -0.000018) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, 0.000058) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000011) 46 O ( 0.000000, 0.000000, -0.000009) 47 Ru ( 0.000000, 0.000000, 0.000101) 48 Ru ( 0.000000, 0.000000, -0.000031) 49 Ru ( 0.000000, 0.000000, 0.000053) 50 Ru ( 0.000000, 0.000000, -0.000036) 51 Ru ( 0.000000, 0.000000, 0.000041) 52 Ru ( 0.000000, 0.000000, -0.000209) 53 Ru ( 0.000000, 0.000000, 0.000011) 54 Ru ( 0.000000, 0.000000, -0.000083) 55 Ru ( 0.000000, 0.000000, 0.000143) 56 Ru ( 0.000000, 0.000000, -0.000070) 57 Ru ( 0.000000, 0.000000, 0.000048) 58 Ru ( 0.000000, 0.000000, -0.000037) 59 Ru ( 0.000000, 0.000000, 0.000106) 60 Ru ( 0.000000, 0.000000, -0.000170) 61 Ru ( 0.000000, 0.000000, 0.000129) 62 Ru ( 0.000000, 0.000000, 0.000008) 63 Ru ( 0.000000, 0.000000, 0.000018) 64 Ru ( 0.000000, 0.000000, -0.000039) 65 Ru ( 0.000000, 0.000000, 0.000240) 66 Ru ( 0.000000, 0.000000, -0.000062) 67 Ru ( 0.000000, 0.000000, -0.000059) 68 O ( 0.000000, 0.000000, -0.000014) 69 O ( 0.000000, 0.000000, 0.000007) 70 O ( 0.000000, 0.000000, -0.000010) 71 Ni ( 0.000000, 0.000000, 0.000046) 72 Ni ( 0.000000, 0.000000, -0.000923) 73 Ni ( 0.000000, 0.000000, 0.000250) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.265493 Potential: -538.986760 External: +0.000000 XC: -389.281830 Entropy (-ST): -0.431271 Local: +24.503482 -------------------------- Free energy: -523.930886 Extrapolated: -523.715250 Dipole-layer corrected work functions: 5.697196, 6.349538 eV Spin contamination: 0.001746 electrons Fermi level: -6.02337 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09405 0.26812 -6.09405 0.26812 0 341 -6.08857 0.26217 -6.08857 0.26218 0 342 -5.99939 0.12746 -5.99949 0.12761 0 343 -5.98291 0.10269 -5.98295 0.10274 1 340 -6.09915 0.27330 -6.09914 0.27329 1 341 -6.07149 0.24121 -6.07164 0.24141 1 342 -6.01695 0.15599 -6.01695 0.15598 1 343 -5.99164 0.11549 -5.99163 0.11548 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00294 0.04410 -0.35688 1 O 0.00048 -0.05592 0.50971 2 O -0.46064 -0.01548 -0.68486 3 O 0.45915 -0.01509 -0.68381 4 O 0.00721 -0.02166 0.07114 5 O -0.00266 -0.01770 0.53105 6 O 0.02544 0.01397 -0.08254 7 O -0.03104 0.01342 -0.08705 8 O -0.00074 -0.00803 -0.06008 9 O -0.00399 0.00519 0.01004 10 O 0.00531 0.02184 0.00001 11 O -0.01065 0.02516 -0.00071 12 O -0.00434 -0.00500 -0.05317 13 O -0.01503 0.03697 -0.03405 14 O -0.00206 -0.00342 -0.37371 15 O -0.00018 0.01552 0.52307 16 O -0.46494 0.00875 -0.68248 17 O 0.46433 0.00884 -0.68371 18 O -0.00579 0.01010 0.04437 19 O -0.01003 -0.14932 0.41147 20 O -0.03087 -0.04094 -0.03276 21 O 0.02925 -0.04480 -0.03725 22 O 0.00391 0.00315 -0.00863 23 O -0.00643 0.01429 0.07087 24 O 0.00426 0.02404 0.03229 25 O -0.01624 0.03626 0.03747 26 O -0.06041 0.02235 -0.07172 27 O -0.01053 0.06242 0.03782 28 O -0.01862 -0.01281 0.04663 29 O -0.00143 -0.06468 -0.34500 30 O 0.00062 0.05208 0.51805 31 O -0.45986 0.00596 -0.69188 32 O 0.46271 0.00545 -0.69249 33 O -0.00218 -0.02909 0.05906 34 O -0.01424 0.04438 0.58087 35 O 0.01866 -0.00272 -0.04739 36 O -0.02074 -0.00337 -0.05024 37 O 0.02066 0.00936 -0.02365 38 O -0.01826 -0.02398 0.14751 39 O 0.01031 0.01699 -0.00402 40 O -0.00341 0.01572 -0.00844 41 O 0.00720 -0.02803 -0.06125 42 O -0.06183 0.01832 0.00283 43 O 0.08481 0.01281 0.01412 44 O 0.00096 -0.00322 1.42280 45 O 0.00239 -0.00609 1.35862 46 O -0.00048 0.01355 1.40146 47 Ru 0.00061 0.01706 1.69340 48 Ru -0.00337 0.10535 -2.36661 49 Ru 0.00142 0.01772 0.16272 50 Ru 0.01120 0.08900 -0.29821 51 Ru 0.00127 -0.00077 0.01102 52 Ru -0.00220 0.05249 0.00215 53 Ru -0.00478 -0.05875 0.00460 54 Ru 0.01127 -0.00187 -0.02731 55 Ru -0.00114 0.00103 1.72050 56 Ru -0.00038 -0.05531 -2.33979 57 Ru -0.00033 -0.10681 0.32177 58 Ru 0.01146 0.00628 -0.29853 59 Ru -0.00074 -0.00245 0.00718 60 Ru -0.00213 0.03311 0.03406 61 Ru -0.00010 -0.02048 1.69616 62 Ru -0.00252 -0.04865 -2.34692 63 Ru 0.00108 0.02697 0.16240 64 Ru 0.00470 -0.06006 -0.31643 65 Ru -0.00079 -0.02067 0.01587 66 Ru -0.00252 0.00115 0.01934 67 Ru 0.00267 -0.00726 -0.06472 68 O -0.01790 -0.05037 -0.08089 69 O 0.01754 0.07126 -0.01087 70 O -0.03489 0.03363 0.00805 71 Ni 0.01139 -0.01734 -0.00797 72 Ni 0.00770 0.01265 0.01574 73 Ni 0.00054 -0.03439 0.04642 74 H -0.00113 0.05616 -0.00190 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.197360 -0.002201 20.175303 ( 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 0.005645 -0.036904 23.341387 ( 0.0000, 0.0000, 0.0000) 9 O 3.193703 -0.013679 22.748425 ( 0.0000, 0.0000, 0.0000) 10 O 1.231647 1.541430 21.433913 ( 0.0000, 0.0000, 0.0000) 11 O 5.153916 1.540858 21.434643 ( 0.0000, 0.0000, 0.0000) 12 O -0.005456 0.049591 25.780227 ( 0.0000, 0.0000, 0.0000) 13 O 4.413813 1.563983 24.681760 ( 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 3.194301 3.084961 20.174552 ( 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 -0.003421 3.072475 23.416240 ( 0.0000, 0.0000, 0.0000) 23 O 3.195034 3.095828 22.572875 ( 0.0000, 0.0000, 0.0000) 24 O 1.236844 4.649883 21.422542 ( 0.0000, 0.0000, 0.0000) 25 O 5.146149 4.649630 21.423848 ( 0.0000, 0.0000, 0.0000) 26 O -0.082213 3.158863 25.930563 ( 0.0000, 0.0000, 0.0000) 27 O 4.387625 4.717028 24.682487 ( 0.0000, 0.0000, 0.0000) 28 O 2.006783 4.693876 24.712772 ( 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 3.195560 6.195427 20.171923 ( 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 -0.000775 6.207260 23.325760 ( 0.0000, 0.0000, 0.0000) 38 O 3.188511 6.187949 22.667095 ( 0.0000, 0.0000, 0.0000) 39 O 1.251333 7.764699 21.407387 ( 0.0000, 0.0000, 0.0000) 40 O 5.133262 7.764748 21.402879 ( 0.0000, 0.0000, 0.0000) 41 O 0.004057 6.251955 25.739858 ( 0.0000, 0.0000, 0.0000) 42 O 4.402139 7.753028 24.634905 ( 0.0000, 0.0000, 0.0000) 43 O 1.999851 7.745029 24.648992 ( 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 -0.005626 -0.021589 21.422934 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192572 1.504177 21.465093 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203847 0.023567 24.924042 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005577 1.488702 24.648438 ( 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 -0.005434 3.096924 21.454914 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192576 4.677514 21.443642 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.007036 6.193484 21.452575 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191446 7.764496 21.466510 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207172 6.189814 25.042076 ( 0.0000, 0.0000, 0.0000) 68 O 3.207897 6.261728 26.711764 ( 0.0000, 0.0000, 0.0000) 69 O 3.204353 -0.061253 26.613903 ( 0.0000, 0.0000, 0.0000) 70 O 1.976434 1.574722 24.705652 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007447 7.740742 24.594365 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004973 4.746037 24.615418 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207574 3.168490 24.505438 ( 0.0000, 0.0000, 1.1000) 74 H 0.677184 3.188021 26.562107 ( 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 07:16:14 -1.63 +inf -523.925013 3 1 -0.0004 iter: 2 07:17:08 -2.51 -2.41 -524.201556 4 1 -0.0004 iter: 3 07:18:02 -2.95 -2.28 -523.907410 3 1 -0.0000 iter: 4 07:18:56 -3.58 -2.45 -523.745629 2 1 -0.0003 iter: 5 07:19:50 -4.07 -2.82 -523.724983 2 1 -0.0002 iter: 6 07:20:45 -3.99 -2.97 -523.709904 3 1 -0.0002 iter: 7 07:21:39 -4.20 -3.03 -523.706725 2 1 -0.0002 iter: 8 07:22:33 -4.38 -3.10 -523.705693 2 1 -0.0001 iter: 9 07:23:27 -4.51 -3.09 -523.708797 2 1 -0.0003 iter: 10 07:24:21 -5.05 -3.04 -523.702893 2 1 -0.0002 iter: 11 07:25:15 -4.96 -3.21 -523.702368 2 1 -0.0003 iter: 12 07:26:09 -4.74 -3.22 -523.700683 2 1 -0.0002 iter: 13 07:27:03 -4.85 -3.35 -523.703937 2 1 -0.0003 iter: 14 07:27:57 -4.89 -3.20 -523.700046 2 1 -0.0004 iter: 15 07:28:51 -4.88 -3.50 -523.699750 2 1 -0.0004 iter: 16 07:29:45 -4.97 -3.61 -523.699458 2 1 -0.0004 iter: 17 07:30:39 -5.28 -3.65 -523.699863 2 1 -0.0003 iter: 18 07:31:33 -5.72 -3.56 -523.699251 2 1 -0.0003 iter: 19 07:32:27 -5.87 -3.68 -523.699184 2 1 -0.0003 iter: 20 07:33:21 -5.82 -3.75 -523.699084 2 1 -0.0002 iter: 21 07:34:15 -6.15 -3.73 -523.699189 2 1 -0.0003 iter: 22 07:35:09 -6.43 -3.75 -523.699034 2 1 -0.0004 iter: 23 07:36:03 -6.33 -3.76 -523.699021 2 1 -0.0004 iter: 24 07:36:57 -6.21 -3.84 -523.698968 2 1 -0.0004 iter: 25 07:37:52 -6.36 -3.83 -523.699057 2 1 -0.0004 iter: 26 07:38:45 -6.46 -3.87 -523.698921 2 1 -0.0004 iter: 27 07:39:40 -6.29 -3.89 -523.698914 2 1 -0.0004 iter: 28 07:40:33 -6.00 -4.01 -523.698859 2 1 -0.0003 Converged after 28 iterations. Dipole moment: (-54.810605, -43.654151, -0.216725) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000388) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000007) 1 O ( 0.000000, 0.000000, 0.000004) 2 O ( 0.000000, 0.000000, 0.000010) 3 O ( 0.000000, 0.000000, 0.000010) 4 O ( 0.000000, 0.000000, -0.000012) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000006) 9 O ( 0.000000, 0.000000, -0.000017) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000062) 13 O ( 0.000000, 0.000000, -0.000010) 14 O ( 0.000000, 0.000000, 0.000006) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000010) 17 O ( 0.000000, 0.000000, 0.000010) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000007) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000014) 23 O ( 0.000000, 0.000000, 0.000016) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000040) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000009) 29 O ( 0.000000, 0.000000, 0.000009) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000009) 32 O ( 0.000000, 0.000000, 0.000009) 33 O ( 0.000000, 0.000000, -0.000006) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000028) 38 O ( 0.000000, 0.000000, -0.000013) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000038) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000008) 46 O ( 0.000000, 0.000000, -0.000007) 47 Ru ( 0.000000, 0.000000, 0.000105) 48 Ru ( 0.000000, 0.000000, -0.000022) 49 Ru ( 0.000000, 0.000000, 0.000030) 50 Ru ( 0.000000, 0.000000, -0.000034) 51 Ru ( 0.000000, 0.000000, 0.000035) 52 Ru ( 0.000000, 0.000000, -0.000167) 53 Ru ( 0.000000, 0.000000, 0.000024) 54 Ru ( 0.000000, 0.000000, -0.000274) 55 Ru ( 0.000000, 0.000000, 0.000147) 56 Ru ( 0.000000, 0.000000, -0.000065) 57 Ru ( 0.000000, 0.000000, 0.000038) 58 Ru ( 0.000000, 0.000000, -0.000031) 59 Ru ( 0.000000, 0.000000, 0.000118) 60 Ru ( 0.000000, 0.000000, -0.000157) 61 Ru ( 0.000000, 0.000000, 0.000134) 62 Ru ( 0.000000, 0.000000, 0.000022) 63 Ru ( 0.000000, 0.000000, 0.000011) 64 Ru ( 0.000000, 0.000000, -0.000023) 65 Ru ( 0.000000, 0.000000, 0.000181) 66 Ru ( 0.000000, 0.000000, -0.000028) 67 Ru ( 0.000000, 0.000000, -0.000046) 68 O ( 0.000000, 0.000000, -0.000008) 69 O ( 0.000000, 0.000000, 0.000011) 70 O ( 0.000000, 0.000000, -0.000010) 71 Ni ( 0.000000, 0.000000, 0.000157) 72 Ni ( 0.000000, 0.000000, -0.000776) 73 Ni ( 0.000000, 0.000000, 0.000223) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.886909 Potential: -538.616585 External: +0.000000 XC: -389.292791 Entropy (-ST): -0.432410 Local: +24.539814 -------------------------- Free energy: -523.915064 Extrapolated: -523.698859 Dipole-layer corrected work functions: 5.699470, 6.356997 eV Spin contamination: 0.001729 electrons Fermi level: -6.02823 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09766 0.26678 -6.09765 0.26677 0 341 -6.09207 0.26063 -6.09208 0.26064 0 342 -6.00450 0.12784 -6.00457 0.12795 0 343 -5.98651 0.10090 -5.98654 0.10095 1 340 -6.10416 0.27344 -6.10415 0.27343 1 341 -6.07685 0.24186 -6.07699 0.24205 1 342 -6.02144 0.15536 -6.02142 0.15532 1 343 -5.99585 0.11451 -5.99584 0.11449 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00359 0.04392 -0.36404 1 O -0.00151 -0.05397 0.52748 2 O -0.45731 -0.01490 -0.68542 3 O 0.45634 -0.01485 -0.68470 4 O -0.02715 0.08172 -0.28423 5 O -0.00431 -0.00419 0.44814 6 O 0.01050 0.00612 -0.06741 7 O -0.01556 0.00318 -0.07152 8 O 0.01528 0.03908 0.23750 9 O -0.01167 0.10874 -0.10076 10 O -0.04723 -0.09790 0.00599 11 O 0.05204 -0.11447 -0.01907 12 O -0.02052 0.03268 0.02136 13 O 0.02807 -0.15195 -0.01774 14 O -0.00237 -0.00049 -0.38246 15 O 0.00055 0.01248 0.54034 16 O -0.46231 0.01036 -0.68735 17 O 0.46196 0.01062 -0.68829 18 O 0.01315 0.11084 -0.10445 19 O -0.01393 -0.12719 0.42710 20 O -0.02793 -0.04365 -0.03823 21 O 0.02478 -0.04576 -0.04609 22 O -0.00347 0.01758 -0.04893 23 O -0.00904 0.10444 -0.13308 24 O -0.01538 -0.21356 -0.03180 25 O 0.07999 -0.23082 -0.04705 26 O 0.52104 -0.08976 0.53887 27 O 0.25663 -0.34461 -0.14365 28 O -0.07029 -0.20555 -0.10003 29 O -0.00253 -0.06804 -0.34916 30 O 0.00028 0.04966 0.53529 31 O -0.45717 0.00537 -0.69374 32 O 0.46090 0.00451 -0.69415 33 O -0.00263 0.12762 -0.18785 34 O -0.01747 0.04208 0.60818 35 O 0.00734 0.00281 -0.03449 36 O -0.00874 0.00362 -0.03714 37 O 0.01651 -0.04769 0.21157 38 O 0.01809 0.17792 -0.24640 39 O -0.04226 -0.13020 -0.00382 40 O 0.00910 -0.13152 0.01808 41 O -0.01752 0.02715 0.13627 42 O 0.41349 -0.16017 -0.00181 43 O -0.32715 -0.06319 -0.04954 44 O 0.00076 -0.00287 1.39830 45 O 0.00160 -0.00171 1.33912 46 O -0.00042 0.01614 1.39155 47 Ru 0.00044 0.01714 1.69515 48 Ru -0.00267 0.10096 -2.36316 49 Ru 0.00685 -0.00453 0.31784 50 Ru 0.01324 0.09726 -0.32749 51 Ru 0.01612 0.10300 -0.02658 52 Ru 0.00917 -0.08829 0.04826 53 Ru -0.07515 -0.04421 0.17519 54 Ru -0.07747 0.01096 -0.06154 55 Ru -0.00135 0.00091 1.72349 56 Ru -0.00035 -0.06738 -2.34669 57 Ru -0.00363 -0.08086 0.39905 58 Ru 0.01589 0.01109 -0.31067 59 Ru -0.00177 0.15349 0.00683 60 Ru -0.03715 -0.01263 0.11664 61 Ru -0.00022 -0.02242 1.69625 62 Ru -0.00276 -0.03335 -2.34881 63 Ru 0.00011 -0.00845 0.26214 64 Ru 0.00662 -0.07677 -0.34636 65 Ru 0.02682 0.19207 -0.11333 66 Ru -0.01391 -0.13242 0.16228 67 Ru -0.14256 0.45208 0.08526 68 O 0.04911 0.00356 0.04790 69 O 0.00504 0.01696 -0.16296 70 O 0.17385 -0.11400 0.05090 71 Ni -0.00520 0.03164 -0.11529 72 Ni -0.02707 0.13734 -0.19353 73 Ni -0.03730 0.00641 0.00250 74 H -0.44823 -0.00914 -0.35281 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.196130 -0.000536 20.160997 ( 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 0.005423 -0.036423 23.353724 ( 0.0000, 0.0000, 0.0000) 9 O 3.193299 -0.014988 22.746673 ( 0.0000, 0.0000, 0.0000) 10 O 1.231003 1.537518 21.434328 ( 0.0000, 0.0000, 0.0000) 11 O 5.156102 1.536402 21.434649 ( 0.0000, 0.0000, 0.0000) 12 O -0.004704 0.054604 25.789055 ( 0.0000, 0.0000, 0.0000) 13 O 4.414737 1.557260 24.689659 ( 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 3.195712 3.083690 20.167045 ( 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 -0.003997 3.072498 23.416538 ( 0.0000, 0.0000, 0.0000) 23 O 3.195999 3.093787 22.561609 ( 0.0000, 0.0000, 0.0000) 24 O 1.236247 4.644219 21.417021 ( 0.0000, 0.0000, 0.0000) 25 O 5.149151 4.642809 21.417862 ( 0.0000, 0.0000, 0.0000) 26 O -0.072124 3.157181 25.939403 ( 0.0000, 0.0000, 0.0000) 27 O 4.391068 4.711913 24.677026 ( 0.0000, 0.0000, 0.0000) 28 O 2.007327 4.695823 24.706566 ( 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 3.195692 6.202345 20.163617 ( 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 -0.004328 6.205245 23.329984 ( 0.0000, 0.0000, 0.0000) 38 O 3.188690 6.192718 22.640984 ( 0.0000, 0.0000, 0.0000) 39 O 1.249182 7.760890 21.407720 ( 0.0000, 0.0000, 0.0000) 40 O 5.134321 7.761118 21.404231 ( 0.0000, 0.0000, 0.0000) 41 O 0.001949 6.253204 25.748250 ( 0.0000, 0.0000, 0.0000) 42 O 4.412754 7.746355 24.635525 ( 0.0000, 0.0000, 0.0000) 43 O 1.986586 7.740757 24.646620 ( 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 -0.004942 -0.021414 21.428300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193756 1.495516 21.460649 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202028 0.022235 24.927272 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003361 1.490511 24.654919 ( 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 -0.004601 3.097236 21.455210 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192787 4.673782 21.433225 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006042 6.196217 21.450578 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191175 7.765091 21.462187 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203871 6.201018 25.055993 ( 0.0000, 0.0000, 0.0000) 68 O 3.211096 6.273283 26.725236 ( 0.0000, 0.0000, 0.0000) 69 O 3.202099 -0.070495 26.613574 ( 0.0000, 0.0000, 0.0000) 70 O 1.982755 1.570247 24.707887 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005414 7.740196 24.597977 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004117 4.750341 24.611892 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207534 3.170626 24.497711 ( 0.0000, 0.0000, 1.1000) 74 H 0.679514 3.177433 26.564688 ( 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 07:43:04 -1.98 +inf -524.162367 3 1 -0.0005 iter: 2 07:43:59 -2.46 -2.29 -529.011795 3 1 -0.0004 iter: 3 07:44:55 -2.89 -1.70 -523.754337 3 1 -0.0005 iter: 4 07:45:50 -3.68 -2.86 -523.738698 3 1 -0.0004 iter: 5 07:46:46 -4.04 -3.03 -523.731833 2 1 -0.0005 iter: 6 07:47:42 -4.25 -3.11 -523.765823 3 1 -0.0002 iter: 7 07:48:37 -4.38 -2.75 -523.724870 3 1 -0.0005 iter: 8 07:49:33 -4.66 -3.20 -523.723830 2 1 -0.0004 iter: 9 07:50:28 -4.70 -3.26 -523.722657 2 1 -0.0005 iter: 10 07:51:24 -5.17 -3.33 -523.723481 2 1 -0.0006 iter: 11 07:52:20 -5.22 -3.28 -523.722139 2 1 -0.0005 iter: 12 07:53:15 -5.17 -3.35 -523.721672 2 1 -0.0006 iter: 13 07:54:11 -5.18 -3.39 -523.721112 2 1 -0.0003 iter: 14 07:55:07 -4.83 -3.45 -523.724732 2 1 -0.0003 iter: 15 07:56:02 -5.10 -3.27 -523.721328 2 1 -0.0002 iter: 16 07:56:58 -5.21 -3.43 -523.720097 2 1 -0.0002 iter: 17 07:57:53 -5.36 -3.83 -523.720045 2 1 -0.0002 iter: 18 07:58:49 -5.54 -3.89 -523.720313 2 1 -0.0002 iter: 19 07:59:45 -6.40 -3.82 -523.720022 2 1 -0.0002 iter: 20 08:00:40 -6.37 -3.93 -523.720091 2 1 -0.0001 iter: 21 08:01:36 -6.38 -3.99 -523.720131 2 1 -0.0001 iter: 22 08:02:32 -6.53 -4.03 -523.720161 2 1 -0.0001 Converged after 22 iterations. Dipole moment: (-55.029052, -43.166377, -0.215221) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000148) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000007) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000011) 3 O ( 0.000000, 0.000000, 0.000011) 4 O ( 0.000000, 0.000000, -0.000010) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000005) 9 O ( 0.000000, 0.000000, -0.000012) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000064) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, 0.000006) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000012) 17 O ( 0.000000, 0.000000, 0.000012) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000007) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000014) 23 O ( 0.000000, 0.000000, 0.000013) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000030) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, 0.000009) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000010) 33 O ( 0.000000, 0.000000, -0.000004) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000025) 38 O ( 0.000000, 0.000000, -0.000010) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000031) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000011) 46 O ( 0.000000, 0.000000, -0.000007) 47 Ru ( 0.000000, 0.000000, 0.000125) 48 Ru ( 0.000000, 0.000000, -0.000021) 49 Ru ( 0.000000, 0.000000, 0.000021) 50 Ru ( 0.000000, 0.000000, -0.000030) 51 Ru ( 0.000000, 0.000000, 0.000025) 52 Ru ( 0.000000, 0.000000, -0.000111) 53 Ru ( 0.000000, 0.000000, 0.000026) 54 Ru ( 0.000000, 0.000000, -0.000268) 55 Ru ( 0.000000, 0.000000, 0.000160) 56 Ru ( 0.000000, 0.000000, -0.000078) 57 Ru ( 0.000000, 0.000000, 0.000032) 58 Ru ( 0.000000, 0.000000, -0.000027) 59 Ru ( 0.000000, 0.000000, 0.000077) 60 Ru ( 0.000000, 0.000000, -0.000115) 61 Ru ( 0.000000, 0.000000, 0.000151) 62 Ru ( 0.000000, 0.000000, 0.000022) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, -0.000017) 65 Ru ( 0.000000, 0.000000, 0.000146) 66 Ru ( 0.000000, 0.000000, -0.000021) 67 Ru ( 0.000000, 0.000000, -0.000038) 68 O ( 0.000000, 0.000000, -0.000010) 69 O ( 0.000000, 0.000000, 0.000011) 70 O ( 0.000000, 0.000000, -0.000007) 71 Ni ( 0.000000, 0.000000, 0.000155) 72 Ni ( 0.000000, 0.000000, -0.000620) 73 Ni ( 0.000000, 0.000000, 0.000221) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.709244 Potential: -538.466623 External: +0.000000 XC: -389.269055 Entropy (-ST): -0.431660 Local: +24.522104 -------------------------- Free energy: -523.935991 Extrapolated: -523.720161 Dipole-layer corrected work functions: 5.697225, 6.350188 eV Spin contamination: 0.001616 electrons Fermi level: -6.02371 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09420 0.26791 -6.09419 0.26791 0 341 -6.08884 0.26209 -6.08884 0.26210 0 342 -5.99905 0.12639 -5.99911 0.12648 0 343 -5.98315 0.10255 -5.98318 0.10259 1 340 -6.10005 0.27385 -6.10004 0.27384 1 341 -6.07138 0.24061 -6.07146 0.24071 1 342 -6.01736 0.15610 -6.01732 0.15604 1 343 -5.99217 0.11578 -5.99216 0.11577 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00310 0.04648 -0.36118 1 O -0.00016 -0.05550 0.52214 2 O -0.45709 -0.01534 -0.68635 3 O 0.45578 -0.01501 -0.68536 4 O -0.00341 -0.02095 -0.00566 5 O -0.00378 -0.01642 0.51684 6 O 0.02238 0.01408 -0.07986 7 O -0.02824 0.01344 -0.08412 8 O 0.00345 0.00513 -0.00964 9 O -0.00535 0.00551 0.00291 10 O 0.00183 0.01326 0.00075 11 O -0.00220 0.01148 -0.00512 12 O -0.00777 -0.02491 -0.05114 13 O -0.03100 0.03836 -0.05604 14 O -0.00238 -0.00444 -0.37615 15 O 0.00011 0.01438 0.53345 16 O -0.46183 0.00917 -0.68515 17 O 0.46126 0.00929 -0.68628 18 O -0.00158 0.01128 0.03025 19 O -0.01028 -0.14459 0.41408 20 O -0.02844 -0.04037 -0.03655 21 O 0.02625 -0.04387 -0.04134 22 O 0.00696 -0.00879 -0.01446 23 O -0.00608 0.01169 0.02328 24 O -0.00067 0.00020 0.02260 25 O 0.00113 0.01048 0.02403 26 O 0.04123 0.06005 0.03070 27 O 0.00330 0.02796 0.00269 28 O -0.01048 -0.02530 0.00347 29 O -0.00176 -0.06444 -0.34430 30 O 0.00049 0.05273 0.52918 31 O -0.45691 0.00576 -0.69377 32 O 0.45999 0.00512 -0.69425 33 O -0.00382 -0.01969 0.01554 34 O -0.01434 0.04219 0.58173 35 O 0.01725 -0.00056 -0.04479 36 O -0.01941 -0.00130 -0.04815 37 O 0.02587 0.03318 0.00004 38 O 0.00837 -0.01223 0.12132 39 O 0.01155 0.00807 -0.00510 40 O -0.01055 0.00843 -0.00453 41 O 0.00323 -0.03043 -0.01243 42 O -0.00602 0.01586 -0.01684 43 O 0.03666 0.03264 -0.01584 44 O 0.00079 -0.00344 1.41838 45 O 0.00232 -0.00515 1.35639 46 O -0.00054 0.01451 1.40013 47 Ru 0.00058 0.01721 1.69620 48 Ru -0.00324 0.10440 -2.36164 49 Ru 0.00437 0.00908 0.17728 50 Ru 0.01239 0.09627 -0.31058 51 Ru 0.00566 -0.00731 0.02663 52 Ru 0.00136 0.02324 -0.02032 53 Ru -0.00924 -0.14324 -0.00375 54 Ru 0.00719 0.01849 -0.05196 55 Ru -0.00116 0.00090 1.72301 56 Ru -0.00033 -0.05923 -2.33874 57 Ru -0.00281 -0.09870 0.32846 58 Ru 0.01326 0.01051 -0.30677 59 Ru 0.00611 -0.01886 0.00675 60 Ru -0.00452 0.01818 0.01061 61 Ru -0.00011 -0.02084 1.69763 62 Ru -0.00255 -0.04441 -2.34394 63 Ru 0.00064 0.00943 0.17150 64 Ru 0.00523 -0.07220 -0.32897 65 Ru 0.00674 -0.01809 0.01346 66 Ru -0.00874 0.07736 -0.00653 67 Ru -0.00811 0.03839 -0.02668 68 O 0.00267 -0.02108 -0.07521 69 O 0.02068 0.05608 -0.03296 70 O -0.00841 0.03423 0.00910 71 Ni 0.00733 -0.00588 -0.01723 72 Ni 0.00055 0.03711 -0.00387 73 Ni -0.00200 -0.02211 0.02849 74 H -0.09249 0.03231 -0.07818 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.196254 -0.000869 20.162896 ( 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 0.005535 -0.036368 23.351814 ( 0.0000, 0.0000, 0.0000) 9 O 3.193323 -0.014441 22.746739 ( 0.0000, 0.0000, 0.0000) 10 O 1.231081 1.538128 21.434215 ( 0.0000, 0.0000, 0.0000) 11 O 5.155732 1.537043 21.434513 ( 0.0000, 0.0000, 0.0000) 12 O -0.004968 0.053311 25.786963 ( 0.0000, 0.0000, 0.0000) 13 O 4.414376 1.558467 24.687482 ( 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 3.195449 3.084352 20.168433 ( 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 -0.003815 3.072420 23.416255 ( 0.0000, 0.0000, 0.0000) 23 O 3.195737 3.094472 22.563491 ( 0.0000, 0.0000, 0.0000) 24 O 1.236328 4.644820 21.418214 ( 0.0000, 0.0000, 0.0000) 25 O 5.148770 4.643690 21.419096 ( 0.0000, 0.0000, 0.0000) 26 O -0.073504 3.157836 25.938401 ( 0.0000, 0.0000, 0.0000) 27 O 4.390886 4.712322 24.677747 ( 0.0000, 0.0000, 0.0000) 28 O 2.007107 4.694842 24.707519 ( 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 3.195629 6.201043 20.164701 ( 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 -0.003321 6.205948 23.329552 ( 0.0000, 0.0000, 0.0000) 38 O 3.188881 6.192066 22.646405 ( 0.0000, 0.0000, 0.0000) 39 O 1.249600 7.761488 21.407589 ( 0.0000, 0.0000, 0.0000) 40 O 5.134043 7.761683 21.403958 ( 0.0000, 0.0000, 0.0000) 41 O 0.002356 6.252777 25.747046 ( 0.0000, 0.0000, 0.0000) 42 O 4.411545 7.747489 24.635248 ( 0.0000, 0.0000, 0.0000) 43 O 1.988739 7.741839 24.646824 ( 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 -0.005015 -0.021266 21.427070 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193534 1.497032 21.461508 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202208 0.021414 24.926560 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003762 1.490394 24.652714 ( 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 -0.004738 3.097355 21.455131 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192621 4.674446 21.435907 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006125 6.196002 21.450775 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191158 7.765734 21.463333 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204133 6.199692 25.052845 ( 0.0000, 0.0000, 0.0000) 68 O 3.210648 6.270804 26.722080 ( 0.0000, 0.0000, 0.0000) 69 O 3.202716 -0.068236 26.613183 ( 0.0000, 0.0000, 0.0000) 70 O 1.981858 1.571034 24.707620 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005880 7.740514 24.596795 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004235 4.749854 24.612212 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207424 3.170171 24.499453 ( 0.0000, 0.0000, 1.1000) 74 H 0.678095 3.179764 26.563381 ( 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 08:05:00 -3.15 +inf -524.867582 3 1 +0.0000 iter: 2 08:05:56 -2.22 -2.06 -540.200522 3 1 +0.0003 iter: 3 08:06:51 -2.56 -1.55 -524.203030 4 1 +0.0000 iter: 4 08:07:46 -3.00 -2.30 -523.746256 3 1 +0.0002 iter: 5 08:08:41 -3.42 -3.00 -523.728303 2 1 +0.0004 iter: 6 08:09:36 -4.40 -3.28 -523.727191 2 1 +0.0005 iter: 7 08:10:31 -4.57 -3.32 -523.721973 2 1 +0.0007 iter: 8 08:11:26 -5.14 -3.73 -523.721369 2 1 +0.0003 iter: 9 08:12:21 -5.43 -3.80 -523.720801 2 1 +0.0000 iter: 10 08:13:16 -5.99 -3.87 -523.720999 2 1 -0.0000 iter: 11 08:14:11 -6.34 -3.85 -523.720797 2 1 +0.0001 iter: 12 08:15:06 -6.55 -3.97 -523.720882 2 1 -0.0002 iter: 13 08:16:01 -6.67 -3.99 -523.720850 2 1 -0.0001 iter: 14 08:16:56 -6.83 -4.05 -523.720901 2 1 -0.0003 Converged after 14 iterations. Dipole moment: (-55.048796, -43.260466, -0.217593) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000270) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000007) 3 O ( 0.000000, 0.000000, 0.000007) 4 O ( 0.000000, 0.000000, -0.000008) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000006) 9 O ( 0.000000, 0.000000, -0.000009) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000061) 13 O ( 0.000000, 0.000000, -0.000010) 14 O ( 0.000000, 0.000000, 0.000005) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000008) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000006) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000012) 23 O ( 0.000000, 0.000000, 0.000011) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000025) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000005) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, 0.000006) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000023) 38 O ( 0.000000, 0.000000, -0.000007) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000027) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000010) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, 0.000080) 48 Ru ( 0.000000, 0.000000, -0.000029) 49 Ru ( 0.000000, 0.000000, 0.000015) 50 Ru ( 0.000000, 0.000000, -0.000026) 51 Ru ( 0.000000, 0.000000, 0.000026) 52 Ru ( 0.000000, 0.000000, -0.000084) 53 Ru ( 0.000000, 0.000000, 0.000021) 54 Ru ( 0.000000, 0.000000, -0.000263) 55 Ru ( 0.000000, 0.000000, 0.000112) 56 Ru ( 0.000000, 0.000000, -0.000066) 57 Ru ( 0.000000, 0.000000, 0.000024) 58 Ru ( 0.000000, 0.000000, -0.000022) 59 Ru ( 0.000000, 0.000000, 0.000090) 60 Ru ( 0.000000, 0.000000, -0.000088) 61 Ru ( 0.000000, 0.000000, 0.000103) 62 Ru ( 0.000000, 0.000000, 0.000014) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, -0.000016) 65 Ru ( 0.000000, 0.000000, 0.000111) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000026) 68 O ( 0.000000, 0.000000, -0.000005) 69 O ( 0.000000, 0.000000, 0.000008) 70 O ( 0.000000, 0.000000, -0.000008) 71 Ni ( 0.000000, 0.000000, 0.000139) 72 Ni ( 0.000000, 0.000000, -0.000490) 73 Ni ( 0.000000, 0.000000, 0.000115) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.758783 Potential: -538.505334 External: +0.000000 XC: -389.281440 Entropy (-ST): -0.431370 Local: +24.522774 -------------------------- Free energy: -523.936586 Extrapolated: -523.720901 Dipole-layer corrected work functions: 5.697687, 6.357846 eV Spin contamination: 0.001214 electrons Fermi level: -6.02777 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09843 0.26810 -6.09844 0.26810 0 341 -6.09283 0.26202 -6.09285 0.26203 0 342 -6.00268 0.12572 -6.00272 0.12578 0 343 -5.98699 0.10224 -5.98702 0.10228 1 340 -6.10467 0.27440 -6.10467 0.27440 1 341 -6.07504 0.24007 -6.07513 0.24019 1 342 -6.02160 0.15640 -6.02158 0.15637 1 343 -5.99638 0.11601 -5.99638 0.11601 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00321 0.04518 -0.36288 1 O -0.00040 -0.05553 0.51762 2 O -0.46082 -0.01523 -0.68804 3 O 0.45962 -0.01494 -0.68711 4 O -0.00808 -0.00923 -0.03592 5 O -0.00305 -0.01061 0.51150 6 O 0.01982 0.01133 -0.06983 7 O -0.02532 0.00915 -0.07479 8 O 0.00247 0.01780 0.00116 9 O -0.00719 0.03645 -0.01234 10 O -0.00867 0.01080 -0.00686 11 O 0.00576 0.01179 -0.01533 12 O -0.02033 -0.03528 -0.07521 13 O -0.03999 0.03512 -0.08827 14 O -0.00228 -0.00370 -0.38034 15 O 0.00003 0.01442 0.53074 16 O -0.46518 0.00950 -0.68731 17 O 0.46467 0.00964 -0.68836 18 O -0.00094 0.01684 0.03789 19 O -0.01263 -0.13314 0.41982 20 O -0.02836 -0.04238 -0.03306 21 O 0.02626 -0.04511 -0.03956 22 O 0.00092 -0.00788 -0.03033 23 O -0.00911 0.04052 0.02385 24 O -0.00177 -0.01994 0.03030 25 O 0.01029 -0.01147 0.02808 26 O 0.09485 0.06106 0.09300 27 O 0.05049 -0.02700 -0.01311 28 O -0.04236 -0.07305 0.00048 29 O -0.00191 -0.06363 -0.34965 30 O 0.00040 0.05162 0.52412 31 O -0.46027 0.00560 -0.69558 32 O 0.46352 0.00493 -0.69607 33 O -0.00435 -0.01411 0.02772 34 O -0.01368 0.04304 0.59135 35 O 0.01542 -0.00048 -0.03693 36 O -0.01750 -0.00020 -0.03950 37 O 0.02900 0.04366 0.04421 38 O 0.02007 0.00132 0.16815 39 O 0.00790 -0.01913 -0.01066 40 O -0.00666 -0.02151 -0.00490 41 O 0.00184 -0.02181 -0.01578 42 O 0.07258 0.01615 -0.02433 43 O -0.01052 0.05043 -0.02583 44 O 0.00090 -0.00322 1.42847 45 O 0.00205 -0.00475 1.36774 46 O -0.00048 0.01462 1.41409 47 Ru 0.00057 0.01711 1.68445 48 Ru -0.00312 0.10344 -2.36371 49 Ru 0.00396 0.00833 0.23137 50 Ru 0.01231 0.09523 -0.31287 51 Ru 0.00557 0.02123 0.01240 52 Ru 0.00724 -0.01319 -0.01769 53 Ru -0.01904 -0.04184 0.06568 54 Ru -0.02107 -0.00439 0.03081 55 Ru -0.00115 0.00105 1.71269 56 Ru -0.00041 -0.06065 -2.34052 57 Ru -0.00140 -0.09298 0.36725 58 Ru 0.01310 0.00744 -0.30375 59 Ru 0.00032 0.02789 -0.00780 60 Ru -0.00730 0.01634 -0.01595 61 Ru -0.00017 -0.02116 1.68611 62 Ru -0.00257 -0.04168 -2.34737 63 Ru 0.00070 0.00955 0.21431 64 Ru 0.00585 -0.07232 -0.33076 65 Ru 0.00746 0.03904 -0.03062 66 Ru -0.00631 -0.05422 0.00998 67 Ru -0.02326 0.13747 0.03675 68 O 0.00702 -0.02887 -0.06342 69 O 0.02801 0.10336 -0.05133 70 O -0.00461 0.04365 0.01593 71 Ni 0.00148 -0.00814 -0.02386 72 Ni -0.00418 0.05703 -0.04429 73 Ni -0.00797 -0.03130 0.03533 74 H -0.09452 0.05092 -0.07686 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.196926 -0.002151 20.175471 ( 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 0.006362 -0.035416 23.338988 ( 0.0000, 0.0000, 0.0000) 9 O 3.193662 -0.009232 22.746486 ( 0.0000, 0.0000, 0.0000) 10 O 1.231118 1.542249 21.433103 ( 0.0000, 0.0000, 0.0000) 11 O 5.153475 1.541461 21.433232 ( 0.0000, 0.0000, 0.0000) 12 O -0.007249 0.042935 25.771518 ( 0.0000, 0.0000, 0.0000) 13 O 4.411585 1.567158 24.670715 ( 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 3.193559 3.089069 20.178319 ( 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 -0.002744 3.071753 23.414218 ( 0.0000, 0.0000, 0.0000) 23 O 3.193828 3.100499 22.576563 ( 0.0000, 0.0000, 0.0000) 24 O 1.236718 4.648337 21.426780 ( 0.0000, 0.0000, 0.0000) 25 O 5.146536 4.648842 21.427732 ( 0.0000, 0.0000, 0.0000) 26 O -0.082846 3.162330 25.932644 ( 0.0000, 0.0000, 0.0000) 27 O 4.391237 4.711647 24.681778 ( 0.0000, 0.0000, 0.0000) 28 O 2.004917 4.685672 24.713363 ( 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 3.195201 6.191865 20.172020 ( 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 0.003815 6.211416 23.328264 ( 0.0000, 0.0000, 0.0000) 38 O 3.191325 6.187967 22.686119 ( 0.0000, 0.0000, 0.0000) 39 O 1.252456 7.764720 21.406593 ( 0.0000, 0.0000, 0.0000) 40 O 5.132095 7.764620 21.402107 ( 0.0000, 0.0000, 0.0000) 41 O 0.005322 6.250877 25.739317 ( 0.0000, 0.0000, 0.0000) 42 O 4.406426 7.756131 24.632676 ( 0.0000, 0.0000, 0.0000) 43 O 2.001408 7.750374 24.647729 ( 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 -0.005671 -0.019345 21.416663 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192035 1.505950 21.468554 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203524 0.020926 24.922921 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005679 1.488835 24.639953 ( 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 -0.005977 3.099916 21.453856 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191361 4.678534 21.454834 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006777 6.196910 21.450653 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191212 7.765980 21.472290 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205758 6.192508 25.032489 ( 0.0000, 0.0000, 0.0000) 68 O 3.207706 6.252720 26.700999 ( 0.0000, 0.0000, 0.0000) 69 O 3.207142 -0.051505 26.610498 ( 0.0000, 0.0000, 0.0000) 70 O 1.975993 1.576850 24.705286 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.008967 7.743417 24.587816 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004837 4.745971 24.613151 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.206405 3.167310 24.511754 ( 0.0000, 0.0000, 1.1000) 74 H 0.669312 3.196780 26.555180 ( 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 08:19:24 -1.72 +inf -524.540387 4 1 -0.0000 iter: 2 08:20:18 -2.23 -2.14 -531.119326 4 1 -0.0000 iter: 3 08:21:12 -2.72 -1.70 -523.940359 3 1 -0.0002 iter: 4 08:22:06 -3.08 -2.43 -523.747030 3 1 -0.0002 iter: 5 08:23:00 -3.94 -2.84 -523.730766 2 1 -0.0003 iter: 6 08:23:54 -3.92 -2.97 -523.719974 3 1 -0.0003 iter: 7 08:24:48 -4.36 -2.98 -523.713490 2 1 -0.0003 iter: 8 08:25:42 -4.62 -3.13 -523.711779 2 1 -0.0003 iter: 9 08:26:37 -4.74 -3.13 -523.709614 2 1 -0.0004 iter: 10 08:27:31 -5.07 -3.25 -523.708750 2 1 -0.0005 iter: 11 08:28:25 -5.07 -3.30 -523.710310 2 1 -0.0004 iter: 12 08:29:19 -5.16 -3.21 -523.707480 2 1 -0.0006 iter: 13 08:30:13 -5.25 -3.39 -523.707705 2 1 -0.0007 iter: 14 08:31:07 -4.90 -3.38 -523.706781 2 1 -0.0009 iter: 15 08:32:02 -4.77 -3.56 -523.707336 2 1 -0.0010 iter: 16 08:32:56 -5.08 -3.50 -523.706948 2 1 -0.0009 iter: 17 08:33:50 -5.30 -3.50 -523.706622 2 1 -0.0014 iter: 18 08:34:44 -5.43 -3.71 -523.706492 2 1 -0.0006 iter: 19 08:35:39 -5.66 -3.76 -523.706607 2 1 -0.0011 iter: 20 08:36:33 -6.02 -3.75 -523.706444 2 1 +0.0001 iter: 21 08:37:27 -6.36 -3.72 -523.706524 2 1 -0.0002 iter: 22 08:38:21 -6.36 -3.80 -523.706405 2 1 +0.0007 iter: 23 08:39:15 -6.36 -3.86 -523.706405 2 1 +0.0008 iter: 24 08:40:10 -6.50 -3.88 -523.706301 2 1 +0.0010 iter: 25 08:41:04 -6.59 -3.82 -523.706357 2 1 +0.0015 iter: 26 08:41:58 -6.50 -3.93 -523.706254 2 1 +0.0004 iter: 27 08:42:52 -6.17 -4.00 -523.706233 2 1 +0.0008 iter: 28 08:43:46 -6.03 -4.06 -523.706130 2 1 -0.0003 Converged after 28 iterations. Dipole moment: (-55.118375, -44.571177, -0.220014) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000248) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, 0.000005) 3 O ( 0.000000, 0.000000, 0.000005) 4 O ( 0.000000, 0.000000, -0.000008) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000005) 9 O ( 0.000000, 0.000000, -0.000008) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000051) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, -0.000004) 16 O ( 0.000000, 0.000000, 0.000006) 17 O ( 0.000000, 0.000000, 0.000006) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000004) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000013) 23 O ( 0.000000, 0.000000, 0.000009) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000020) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000020) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000025) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000019) 45 O ( 0.000000, 0.000000, -0.000021) 46 O ( 0.000000, 0.000000, -0.000017) 47 Ru ( 0.000000, 0.000000, 0.000052) 48 Ru ( 0.000000, 0.000000, -0.000094) 49 Ru ( 0.000000, 0.000000, 0.000013) 50 Ru ( 0.000000, 0.000000, -0.000023) 51 Ru ( 0.000000, 0.000000, 0.000016) 52 Ru ( 0.000000, 0.000000, -0.000088) 53 Ru ( 0.000000, 0.000000, 0.000028) 54 Ru ( 0.000000, 0.000000, -0.000196) 55 Ru ( 0.000000, 0.000000, 0.000084) 56 Ru ( 0.000000, 0.000000, -0.000075) 57 Ru ( 0.000000, 0.000000, 0.000024) 58 Ru ( 0.000000, 0.000000, -0.000021) 59 Ru ( 0.000000, 0.000000, 0.000076) 60 Ru ( 0.000000, 0.000000, -0.000102) 61 Ru ( 0.000000, 0.000000, 0.000070) 62 Ru ( 0.000000, 0.000000, -0.000056) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, -0.000013) 65 Ru ( 0.000000, 0.000000, 0.000097) 66 Ru ( 0.000000, 0.000000, -0.000014) 67 Ru ( 0.000000, 0.000000, -0.000011) 68 O ( 0.000000, 0.000000, -0.000005) 69 O ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, 0.000125) 72 Ni ( 0.000000, 0.000000, -0.000370) 73 Ni ( 0.000000, 0.000000, 0.000296) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.158888 Potential: -537.891661 External: +0.000000 XC: -389.291548 Entropy (-ST): -0.433241 Local: +24.534811 -------------------------- Free energy: -523.922751 Extrapolated: -523.706130 Dipole-layer corrected work functions: 5.700109, 6.367613 eV Spin contamination: 0.001171 electrons Fermi level: -6.03386 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10360 0.26711 -6.10363 0.26715 0 341 -6.09832 0.26133 -6.09835 0.26137 0 342 -6.00888 0.12588 -6.00891 0.12592 0 343 -5.99423 0.10387 -5.99426 0.10391 1 340 -6.10936 0.27302 -6.10941 0.27306 1 341 -6.08080 0.23962 -6.08079 0.23960 1 342 -6.02709 0.15539 -6.02706 0.15536 1 343 -6.00223 0.11564 -6.00227 0.11570 Gap: 0.054 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00360 0.04664 -0.36353 1 O -0.00143 -0.05310 0.53436 2 O -0.45794 -0.01475 -0.68555 3 O 0.45710 -0.01476 -0.68467 4 O -0.02722 0.07955 -0.19230 5 O -0.00396 0.00143 0.39622 6 O 0.00577 0.01032 -0.05833 7 O -0.01149 0.00634 -0.06396 8 O 0.01574 0.03550 0.12174 9 O -0.01884 0.06286 -0.05560 10 O -0.03706 -0.06052 0.00201 11 O 0.04556 -0.07076 -0.02245 12 O -0.01132 0.11556 0.02561 13 O 0.08711 -0.23370 0.07032 14 O -0.00262 0.00073 -0.38372 15 O 0.00061 0.01035 0.54610 16 O -0.46341 0.01128 -0.68814 17 O 0.46291 0.01159 -0.68887 18 O 0.01342 0.08000 -0.11133 19 O -0.01557 -0.11336 0.41695 20 O -0.02520 -0.04753 -0.04365 21 O 0.02219 -0.04887 -0.05272 22 O -0.00283 0.06014 -0.03995 23 O -0.00786 0.01099 -0.09044 24 O -0.02852 -0.11592 -0.03620 25 O 0.05673 -0.14041 -0.06047 26 O 0.05900 -0.14792 0.05934 27 O 0.14014 -0.21155 -0.11375 28 O -0.03013 -0.05249 -0.06584 29 O -0.00303 -0.06592 -0.34944 30 O 0.00002 0.05018 0.54379 31 O -0.45718 0.00469 -0.69478 32 O 0.46143 0.00364 -0.69472 33 O -0.00059 0.15707 -0.08415 34 O -0.01469 0.04187 0.60250 35 O 0.00698 0.00233 -0.02972 36 O -0.00899 0.00371 -0.03356 37 O 0.01511 -0.08228 0.10600 38 O -0.01334 0.20313 -0.37577 39 O -0.03970 -0.08521 -0.00344 40 O 0.02898 -0.08957 0.02370 41 O -0.01523 0.08232 0.06587 42 O 0.31555 -0.14773 0.00380 43 O -0.34001 -0.07975 -0.04730 44 O 0.00028 -0.00248 1.39252 45 O 0.00143 -0.00033 1.33650 46 O -0.00049 0.01447 1.38938 47 Ru 0.00040 0.01752 1.69325 48 Ru -0.00268 0.09756 -2.37093 49 Ru 0.00675 -0.00935 0.32537 50 Ru 0.01456 0.09947 -0.33763 51 Ru 0.00957 0.04571 0.04851 52 Ru 0.01150 -0.02935 -0.03641 53 Ru -0.02109 0.08497 0.07930 54 Ru -0.08498 0.00239 0.09618 55 Ru -0.00120 0.00036 1.72209 56 Ru -0.00008 -0.07022 -2.35661 57 Ru -0.00348 -0.05976 0.43841 58 Ru 0.01586 0.00671 -0.31021 59 Ru -0.00028 0.06697 -0.00673 60 Ru -0.00926 0.07190 -0.00855 61 Ru -0.00024 -0.02204 1.69441 62 Ru -0.00304 -0.02756 -2.36006 63 Ru 0.00003 -0.02281 0.29015 64 Ru 0.00801 -0.08747 -0.35650 65 Ru 0.01250 0.11460 -0.07410 66 Ru -0.00586 -0.23286 0.08934 67 Ru -0.04605 0.22049 -0.04444 68 O 0.02775 0.06032 0.15507 69 O 0.00364 -0.02742 -0.02983 70 O 0.13434 -0.17473 0.05580 71 Ni -0.01470 -0.00224 -0.03849 72 Ni -0.02688 0.10535 -0.14620 73 Ni -0.01325 0.00174 -0.03115 74 H -0.05940 -0.01423 -0.03951 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.196266 -0.001213 20.165139 ( 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 0.005822 -0.035933 23.348886 ( 0.0000, 0.0000, 0.0000) 9 O 3.193287 -0.012833 22.746453 ( 0.0000, 0.0000, 0.0000) 10 O 1.231033 1.539097 21.433873 ( 0.0000, 0.0000, 0.0000) 11 O 5.155250 1.538026 21.433980 ( 0.0000, 0.0000, 0.0000) 12 O -0.005700 0.050634 25.782540 ( 0.0000, 0.0000, 0.0000) 13 O 4.413597 1.560239 24.682706 ( 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 3.195001 3.085965 20.170845 ( 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 -0.003482 3.072323 23.415402 ( 0.0000, 0.0000, 0.0000) 23 O 3.195159 3.096131 22.566557 ( 0.0000, 0.0000, 0.0000) 24 O 1.236336 4.645314 21.420517 ( 0.0000, 0.0000, 0.0000) 25 O 5.148415 4.644651 21.421326 ( 0.0000, 0.0000, 0.0000) 26 O -0.075722 3.159223 25.937093 ( 0.0000, 0.0000, 0.0000) 27 O 4.391394 4.711797 24.678403 ( 0.0000, 0.0000, 0.0000) 28 O 2.006371 4.692168 24.708809 ( 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 3.195475 6.198960 20.166322 ( 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 -0.001136 6.207597 23.329525 ( 0.0000, 0.0000, 0.0000) 38 O 3.189645 6.191526 22.656533 ( 0.0000, 0.0000, 0.0000) 39 O 1.250308 7.762155 21.407231 ( 0.0000, 0.0000, 0.0000) 40 O 5.133550 7.762258 21.403498 ( 0.0000, 0.0000, 0.0000) 41 O 0.003084 6.252229 25.745322 ( 0.0000, 0.0000, 0.0000) 42 O 4.411264 7.749430 24.634414 ( 0.0000, 0.0000, 0.0000) 43 O 1.991206 7.744253 24.646695 ( 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 -0.005108 -0.020652 21.424603 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193212 1.499168 21.462920 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202416 0.020456 24.925616 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004046 1.490215 24.649181 ( 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 -0.005015 3.098103 21.454736 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192227 4.675721 21.440843 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006178 6.196561 21.450500 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191098 7.765923 21.465758 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204292 6.198813 25.047160 ( 0.0000, 0.0000, 0.0000) 68 O 3.210067 6.266206 26.716417 ( 0.0000, 0.0000, 0.0000) 69 O 3.204087 -0.063390 26.612193 ( 0.0000, 0.0000, 0.0000) 70 O 1.980678 1.572246 24.707339 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006687 7.741307 24.594203 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004305 4.749438 24.611943 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207091 3.169271 24.502741 ( 0.0000, 0.0000, 1.1000) 74 H 0.675304 3.184395 26.560829 ( 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 08:46:14 -1.97 +inf -525.383910 4 1 -0.0001 iter: 2 08:47:08 -2.07 -2.03 -542.564982 3 1 +0.0001 iter: 3 08:48:02 -2.42 -1.46 -523.762698 3 1 +0.0000 iter: 4 08:48:56 -3.31 -2.84 -523.739721 3 1 +0.0001 iter: 5 08:49:50 -3.75 -3.05 -523.732850 2 1 +0.0002 iter: 6 08:50:44 -4.25 -3.13 -523.765120 3 1 -0.0001 iter: 7 08:51:38 -4.37 -2.76 -523.725082 3 1 -0.0002 iter: 8 08:52:32 -4.68 -3.26 -523.723827 2 1 -0.0001 iter: 9 08:53:26 -4.83 -3.30 -523.722787 2 1 -0.0002 iter: 10 08:54:20 -5.15 -3.36 -523.723246 2 1 -0.0003 iter: 11 08:55:14 -5.53 -3.35 -523.722447 2 1 -0.0004 iter: 12 08:56:08 -5.50 -3.44 -523.722319 2 1 -0.0004 iter: 13 08:57:02 -5.24 -3.52 -523.722149 2 1 -0.0005 iter: 14 08:57:56 -5.31 -3.56 -523.723073 2 1 -0.0003 iter: 15 08:58:50 -5.50 -3.46 -523.722034 2 1 -0.0004 iter: 16 08:59:44 -5.39 -3.58 -523.721705 2 1 -0.0001 iter: 17 09:00:38 -5.20 -3.75 -523.721586 2 1 +0.0000 iter: 18 09:01:32 -5.44 -3.75 -523.721968 2 1 -0.0002 iter: 19 09:02:26 -5.92 -3.69 -523.721483 2 1 +0.0000 iter: 20 09:03:20 -6.11 -3.83 -523.721488 2 1 -0.0003 iter: 21 09:04:14 -6.01 -3.90 -523.721439 2 1 -0.0001 iter: 22 09:05:08 -6.34 -3.93 -523.721593 2 1 -0.0005 iter: 23 09:06:02 -6.77 -3.85 -523.721389 2 1 -0.0002 iter: 24 09:06:56 -6.82 -3.92 -523.721395 2 1 -0.0007 iter: 25 09:07:50 -6.53 -4.00 -523.721367 2 1 -0.0002 iter: 26 09:08:44 -6.50 -4.04 -523.721436 2 1 -0.0010 Converged after 26 iterations. Dipole moment: (-55.093702, -43.654191, -0.218126) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000690) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, -0.000006) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000005) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000005) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000042) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, -0.000007) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000007) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000015) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, -0.000008) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000013) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000013) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000029) 45 O ( 0.000000, 0.000000, -0.000037) 46 O ( 0.000000, 0.000000, -0.000027) 47 Ru ( 0.000000, 0.000000, 0.000057) 48 Ru ( 0.000000, 0.000000, -0.000154) 49 Ru ( 0.000000, 0.000000, 0.000011) 50 Ru ( 0.000000, 0.000000, -0.000019) 51 Ru ( 0.000000, 0.000000, 0.000010) 52 Ru ( 0.000000, 0.000000, -0.000043) 53 Ru ( 0.000000, 0.000000, 0.000013) 54 Ru ( 0.000000, 0.000000, -0.000171) 55 Ru ( 0.000000, 0.000000, 0.000071) 56 Ru ( 0.000000, 0.000000, -0.000141) 57 Ru ( 0.000000, 0.000000, 0.000022) 58 Ru ( 0.000000, 0.000000, -0.000016) 59 Ru ( 0.000000, 0.000000, 0.000047) 60 Ru ( 0.000000, 0.000000, -0.000061) 61 Ru ( 0.000000, 0.000000, 0.000064) 62 Ru ( 0.000000, 0.000000, -0.000082) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, -0.000010) 65 Ru ( 0.000000, 0.000000, 0.000060) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, -0.000017) 68 O ( 0.000000, 0.000000, -0.000003) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, -0.000005) 71 Ni ( 0.000000, 0.000000, 0.000100) 72 Ni ( 0.000000, 0.000000, -0.000278) 73 Ni ( 0.000000, 0.000000, 0.000049) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.355444 Potential: -538.112581 External: +0.000000 XC: -389.273443 Entropy (-ST): -0.432213 Local: +24.525251 -------------------------- Free energy: -523.937543 Extrapolated: -523.721436 Dipole-layer corrected work functions: 5.696794, 6.358569 eV Spin contamination: 0.000713 electrons Fermi level: -6.02768 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09823 0.26797 -6.09831 0.26805 0 341 -6.09275 0.26203 -6.09281 0.26209 0 342 -6.00250 0.12556 -6.00252 0.12560 0 343 -5.98744 0.10299 -5.98746 0.10303 1 340 -6.10433 0.27415 -6.10444 0.27425 1 341 -6.07426 0.23913 -6.07432 0.23921 1 342 -6.02140 0.15621 -6.02140 0.15621 1 343 -5.99631 0.11603 -5.99639 0.11615 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00327 0.04718 -0.36206 1 O -0.00062 -0.05503 0.52822 2 O -0.45797 -0.01522 -0.68496 3 O 0.45686 -0.01499 -0.68404 4 O -0.00945 -0.01272 -0.01560 5 O -0.00344 -0.00897 0.52018 6 O 0.01651 0.01358 -0.06630 7 O -0.02254 0.01177 -0.07128 8 O 0.00404 0.01984 0.01892 9 O -0.00593 0.03862 -0.01376 10 O -0.00201 0.00714 -0.00716 11 O 0.00113 0.00881 -0.01525 12 O -0.01853 -0.07323 -0.08359 13 O -0.05487 0.03255 -0.09003 14 O -0.00257 -0.00563 -0.37633 15 O 0.00008 0.01291 0.54050 16 O -0.46280 0.00995 -0.68476 17 O 0.46225 0.01013 -0.68577 18 O -0.00507 0.01121 0.04330 19 O -0.01205 -0.12963 0.42024 20 O -0.02907 -0.04145 -0.03316 21 O 0.02666 -0.04426 -0.03947 22 O 0.00366 -0.00407 -0.01206 23 O -0.01181 0.03650 -0.01003 24 O -0.00055 -0.01947 0.03494 25 O 0.01468 -0.01388 0.02466 26 O 0.05223 0.12111 0.03916 27 O 0.03573 -0.01815 -0.01212 28 O -0.02754 -0.06421 -0.00523 29 O -0.00213 -0.06221 -0.34353 30 O 0.00029 0.05249 0.53370 31 O -0.45757 0.00540 -0.69289 32 O 0.46101 0.00460 -0.69326 33 O -0.00394 -0.01557 0.02386 34 O -0.01276 0.04168 0.59298 35 O 0.01365 -0.00071 -0.03409 36 O -0.01598 -0.00066 -0.03743 37 O 0.03734 0.07922 0.02654 38 O 0.01585 -0.00204 0.26215 39 O 0.01298 -0.01120 -0.01268 40 O -0.00831 -0.01393 -0.00584 41 O 0.00206 -0.02633 0.00931 42 O 0.05936 0.03662 -0.01928 43 O -0.00729 0.06734 -0.03324 44 O 0.00080 -0.00306 1.41479 45 O 0.00205 -0.00385 1.35433 46 O -0.00046 0.01443 1.40104 47 Ru 0.00059 0.01744 1.69902 48 Ru -0.00302 0.10243 -2.35815 49 Ru 0.00512 0.00102 0.22069 50 Ru 0.01346 0.10230 -0.31704 51 Ru 0.00625 0.00677 0.02611 52 Ru 0.00799 -0.02301 -0.02823 53 Ru -0.01538 -0.06811 0.04281 54 Ru -0.00962 0.00243 0.00401 55 Ru -0.00110 0.00064 1.72635 56 Ru -0.00028 -0.06259 -2.33796 57 Ru -0.00337 -0.08461 0.36329 58 Ru 0.01416 0.00979 -0.30538 59 Ru 0.00615 0.00810 -0.00065 60 Ru -0.00361 -0.01971 -0.03637 61 Ru -0.00013 -0.02127 1.70039 62 Ru -0.00268 -0.03919 -2.34309 63 Ru 0.00020 -0.00322 0.21885 64 Ru 0.00638 -0.08160 -0.33420 65 Ru 0.00724 0.02484 -0.02322 66 Ru -0.00604 0.01779 -0.01279 67 Ru -0.01048 0.09684 0.03594 68 O 0.00569 -0.03954 -0.07559 69 O 0.02167 0.06528 -0.04141 70 O -0.00705 0.04372 0.01708 71 Ni -0.00306 0.01339 -0.01453 72 Ni -0.00255 0.04448 -0.02625 73 Ni -0.00856 -0.02875 0.01545 74 H -0.04570 0.04115 -0.03891 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.196241 -0.001421 20.166997 ( 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 0.006080 -0.035529 23.346886 ( 0.0000, 0.0000, 0.0000) 9 O 3.193272 -0.011458 22.746160 ( 0.0000, 0.0000, 0.0000) 10 O 1.231016 1.539774 21.433601 ( 0.0000, 0.0000, 0.0000) 11 O 5.154868 1.538716 21.433549 ( 0.0000, 0.0000, 0.0000) 12 O -0.006276 0.048149 25.778974 ( 0.0000, 0.0000, 0.0000) 13 O 4.412871 1.561490 24.678933 ( 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 3.194613 3.087219 20.172740 ( 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 -0.003200 3.072315 23.414909 ( 0.0000, 0.0000, 0.0000) 23 O 3.194671 3.097457 22.568558 ( 0.0000, 0.0000, 0.0000) 24 O 1.236328 4.645599 21.422354 ( 0.0000, 0.0000, 0.0000) 25 O 5.148236 4.645242 21.423003 ( 0.0000, 0.0000, 0.0000) 26 O -0.077628 3.160848 25.935799 ( 0.0000, 0.0000, 0.0000) 27 O 4.391805 4.711184 24.678813 ( 0.0000, 0.0000, 0.0000) 28 O 2.005902 4.690030 24.709678 ( 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 3.195359 6.197411 20.167482 ( 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 0.000673 6.209215 23.329462 ( 0.0000, 0.0000, 0.0000) 38 O 3.190231 6.191212 22.665328 ( 0.0000, 0.0000, 0.0000) 39 O 1.250893 7.762665 21.406930 ( 0.0000, 0.0000, 0.0000) 40 O 5.133155 7.762690 21.403147 ( 0.0000, 0.0000, 0.0000) 41 O 0.003656 6.251850 25.744299 ( 0.0000, 0.0000, 0.0000) 42 O 4.411228 7.751107 24.633789 ( 0.0000, 0.0000, 0.0000) 43 O 1.992874 7.746298 24.646466 ( 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 -0.005172 -0.020269 21.422796 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192973 1.500695 21.463966 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202599 0.019596 24.924754 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004301 1.490135 24.646256 ( 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 -0.005175 3.098588 21.454494 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191942 4.676377 21.444528 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006215 6.197010 21.450283 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191049 7.766552 21.467536 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204512 6.197963 25.042753 ( 0.0000, 0.0000, 0.0000) 68 O 3.209619 6.262487 26.711966 ( 0.0000, 0.0000, 0.0000) 69 O 3.205101 -0.059996 26.611472 ( 0.0000, 0.0000, 0.0000) 70 O 1.979839 1.573114 24.707133 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007258 7.742181 24.592196 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004348 4.749044 24.611769 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.206807 3.168600 24.505097 ( 0.0000, 0.0000, 1.1000) 74 H 0.673376 3.187938 26.559028 ( 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 09:11:12 -2.95 +inf -525.081244 2 1 -0.0008 iter: 2 09:12:06 -2.13 -2.02 -543.243113 3 1 -0.0001 iter: 3 09:13:00 -2.44 -1.51 -524.238016 4 1 -0.0007 iter: 4 09:13:54 -2.90 -2.28 -523.758544 3 1 -0.0011 iter: 5 09:14:48 -3.26 -2.90 -523.733420 2 1 -0.0012 iter: 6 09:15:42 -4.35 -3.12 -523.731725 2 1 -0.0012 iter: 7 09:16:36 -4.44 -3.18 -523.722233 2 1 -0.0018 iter: 8 09:17:30 -5.00 -3.64 -523.721482 2 1 -0.0008 iter: 9 09:18:24 -5.25 -3.71 -523.720726 2 1 -0.0018 iter: 10 09:19:18 -5.80 -3.77 -523.720952 2 1 +0.0005 iter: 11 09:20:12 -6.19 -3.78 -523.720734 2 1 -0.0003 iter: 12 09:21:06 -6.41 -3.88 -523.720863 2 1 +0.0018 iter: 13 09:22:00 -6.51 -3.90 -523.720808 2 1 +0.0019 iter: 14 09:22:54 -6.70 -3.97 -523.720882 2 1 +0.0024 iter: 15 09:23:48 -6.64 -3.94 -523.720682 2 1 +0.0032 iter: 16 09:24:42 -6.80 -4.06 -523.720655 2 1 +0.0010 Converged after 16 iterations. Dipole moment: (-55.131152, -43.892262, -0.219075) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000628) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000011) 2 O ( 0.000000, 0.000000, 0.000005) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000015) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000013) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000009) 23 O ( 0.000000, 0.000000, -0.000009) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000011) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000005) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000013) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000037) 45 O ( 0.000000, 0.000000, 0.000013) 46 O ( 0.000000, 0.000000, 0.000019) 47 Ru ( 0.000000, 0.000000, 0.000037) 48 Ru ( 0.000000, 0.000000, 0.000114) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000028) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, 0.000027) 54 Ru ( 0.000000, 0.000000, -0.000034) 55 Ru ( 0.000000, 0.000000, 0.000056) 56 Ru ( 0.000000, 0.000000, 0.000046) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000008) 59 Ru ( 0.000000, 0.000000, 0.000051) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000053) 62 Ru ( 0.000000, 0.000000, 0.000162) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000010) 65 Ru ( 0.000000, 0.000000, 0.000078) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000016) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, 0.000001) 72 Ni ( 0.000000, 0.000000, -0.000253) 73 Ni ( 0.000000, 0.000000, 0.000058) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.571139 Potential: -538.320964 External: +0.000000 XC: -389.285534 Entropy (-ST): -0.431998 Local: +24.530703 -------------------------- Free energy: -523.936654 Extrapolated: -523.720655 Dipole-layer corrected work functions: 5.698472, 6.363128 eV Spin contamination: 0.000510 electrons Fermi level: -6.03080 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10131 0.26793 -6.10123 0.26785 0 341 -6.09591 0.26206 -6.09586 0.26201 0 342 -6.00547 0.12533 -6.00548 0.12535 0 343 -5.99057 0.10301 -5.99056 0.10300 1 340 -6.10736 0.27406 -6.10725 0.27395 1 341 -6.07759 0.23942 -6.07758 0.23940 1 342 -6.02450 0.15618 -6.02447 0.15613 1 343 -5.99945 0.11607 -5.99937 0.11594 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00345 0.04608 -0.36407 1 O -0.00066 -0.05451 0.52457 2 O -0.46049 -0.01504 -0.68571 3 O 0.45949 -0.01488 -0.68477 4 O -0.01595 0.02776 -0.08386 5 O -0.00318 -0.00505 0.47943 6 O 0.01344 0.01216 -0.06265 7 O -0.01924 0.00936 -0.06854 8 O 0.00425 0.02725 0.02664 9 O -0.01049 0.05733 -0.03328 10 O -0.01477 -0.01061 -0.00774 11 O 0.01375 -0.00973 -0.02182 12 O -0.02352 -0.01979 -0.05667 13 O -0.01199 -0.05317 -0.06431 14 O -0.00223 -0.00343 -0.38195 15 O 0.00016 0.01239 0.53765 16 O -0.46531 0.01040 -0.68623 17 O 0.46477 0.01061 -0.68713 18 O -0.00047 0.02954 -0.00151 19 O -0.01363 -0.12233 0.41953 20 O -0.02722 -0.04410 -0.03750 21 O 0.02482 -0.04625 -0.04538 22 O 0.00036 0.01292 -0.03068 23 O -0.01488 0.03535 -0.01840 24 O -0.00340 -0.04205 0.02063 25 O 0.02470 -0.04407 0.00711 26 O 0.03989 0.02654 0.03545 27 O 0.07347 -0.07964 -0.04501 28 O -0.03069 -0.05727 -0.02641 29 O -0.00243 -0.06221 -0.35006 30 O 0.00020 0.05123 0.53196 31 O -0.45978 0.00506 -0.69403 32 O 0.46350 0.00422 -0.69424 33 O -0.00302 0.02920 0.02184 34 O -0.01253 0.04114 0.60055 35 O 0.01207 -0.00006 -0.03413 36 O -0.01428 0.00060 -0.03771 37 O 0.03785 0.02925 0.06239 38 O 0.00512 0.06376 0.11292 39 O -0.00124 -0.04415 -0.00856 40 O 0.00446 -0.04788 0.00568 41 O -0.00177 0.01173 0.00456 42 O 0.14588 -0.01811 -0.02472 43 O -0.10248 0.03071 -0.04395 44 O 0.00066 -0.00259 1.41693 45 O 0.00178 -0.00324 1.35797 46 O -0.00045 0.01408 1.40760 47 Ru 0.00058 0.01733 1.68583 48 Ru -0.00303 0.10102 -2.36660 49 Ru 0.00454 -0.00005 0.26308 50 Ru 0.01344 0.09937 -0.32550 51 Ru 0.00473 0.01840 0.03211 52 Ru 0.00960 -0.01428 -0.02985 53 Ru -0.01088 0.04354 0.07414 54 Ru -0.04377 -0.00660 0.08461 55 Ru -0.00112 0.00063 1.71440 56 Ru -0.00027 -0.06390 -2.34651 57 Ru -0.00218 -0.07628 0.40021 58 Ru 0.01383 0.00736 -0.30735 59 Ru -0.00050 0.02675 -0.01196 60 Ru -0.00027 0.05069 -0.03338 61 Ru -0.00017 -0.02144 1.68700 62 Ru -0.00286 -0.03644 -2.35280 63 Ru 0.00023 -0.00410 0.24930 64 Ru 0.00696 -0.07983 -0.34400 65 Ru 0.00456 0.04321 -0.03755 66 Ru -0.00239 -0.14576 0.01837 67 Ru -0.01293 0.12143 0.02985 68 O 0.01819 -0.01981 -0.00806 69 O 0.02075 0.04780 -0.03099 70 O 0.02842 -0.01474 0.02340 71 Ni -0.00718 -0.00503 -0.01623 72 Ni -0.01124 0.06147 -0.07076 73 Ni -0.00481 -0.02713 0.00358 74 H -0.04407 0.04551 -0.03235 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195991 -0.001076 20.166879 ( 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 0.006321 -0.034985 23.346107 ( 0.0000, 0.0000, 0.0000) 9 O 3.193148 -0.010041 22.745530 ( 0.0000, 0.0000, 0.0000) 10 O 1.230894 1.539954 21.433362 ( 0.0000, 0.0000, 0.0000) 11 O 5.154771 1.538868 21.433022 ( 0.0000, 0.0000, 0.0000) 12 O -0.006851 0.046359 25.776355 ( 0.0000, 0.0000, 0.0000) 13 O 4.412466 1.561186 24.676047 ( 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 3.194370 3.088396 20.173547 ( 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 -0.002953 3.072516 23.414370 ( 0.0000, 0.0000, 0.0000) 23 O 3.194181 3.098415 22.569209 ( 0.0000, 0.0000, 0.0000) 24 O 1.236263 4.645286 21.423607 ( 0.0000, 0.0000, 0.0000) 25 O 5.148462 4.645048 21.423949 ( 0.0000, 0.0000, 0.0000) 26 O -0.079124 3.162074 25.934617 ( 0.0000, 0.0000, 0.0000) 27 O 4.392615 4.709906 24.678360 ( 0.0000, 0.0000, 0.0000) 28 O 2.005675 4.688491 24.709595 ( 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 3.195256 6.196942 20.168123 ( 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 0.002332 6.210539 23.329900 ( 0.0000, 0.0000, 0.0000) 38 O 3.190631 6.192023 22.671340 ( 0.0000, 0.0000, 0.0000) 39 O 1.251235 7.762570 21.406696 ( 0.0000, 0.0000, 0.0000) 40 O 5.132961 7.762528 21.403067 ( 0.0000, 0.0000, 0.0000) 41 O 0.003990 6.251927 25.744084 ( 0.0000, 0.0000, 0.0000) 42 O 4.412830 7.751814 24.633043 ( 0.0000, 0.0000, 0.0000) 43 O 1.992442 7.747812 24.645669 ( 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 -0.005170 -0.020116 21.422097 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192891 1.501600 21.464173 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202774 0.019190 24.924243 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004064 1.490310 24.644849 ( 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 -0.005236 3.098762 21.454225 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191824 4.677524 21.446714 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006192 6.197392 21.450049 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190996 7.766163 21.468715 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204680 6.197765 25.039707 ( 0.0000, 0.0000, 0.0000) 68 O 3.209660 6.260090 26.709243 ( 0.0000, 0.0000, 0.0000) 69 O 3.205902 -0.058056 26.610996 ( 0.0000, 0.0000, 0.0000) 70 O 1.979872 1.573059 24.707214 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007541 7.742826 24.590776 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004222 4.749255 24.610996 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.206647 3.168042 24.506326 ( 0.0000, 0.0000, 1.1000) 74 H 0.671916 3.190490 26.557711 ( 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 09:27:10 -3.39 +inf -523.865840 3 1 +0.0017 iter: 2 09:28:04 -3.11 -2.52 -525.728609 3 1 +0.0003 iter: 3 09:28:58 -3.46 -1.99 -523.809970 2 1 +0.0016 iter: 4 09:29:52 -3.64 -2.66 -523.722873 2 1 +0.0020 iter: 5 09:30:46 -4.50 -3.58 -523.722369 2 1 +0.0020 iter: 6 09:31:40 -4.76 -3.64 -523.721444 2 1 +0.0025 iter: 7 09:32:34 -5.41 -3.67 -523.721271 2 1 +0.0014 iter: 8 09:33:28 -5.60 -3.93 -523.721029 2 1 +0.0016 iter: 9 09:34:22 -6.04 -3.94 -523.720993 2 1 +0.0019 iter: 10 09:35:16 -6.58 -4.13 -523.720928 2 1 +0.0024 Converged after 10 iterations. Dipole moment: (-55.142269, -44.131647, -0.219151) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001290) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, 0.000012) 2 O ( 0.000000, 0.000000, -0.000008) 3 O ( 0.000000, 0.000000, -0.000008) 4 O ( 0.000000, 0.000000, -0.000008) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000033) 13 O ( 0.000000, 0.000000, 0.000023) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, -0.000007) 17 O ( 0.000000, 0.000000, -0.000007) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000006) 23 O ( 0.000000, 0.000000, 0.000022) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, 0.000014) 28 O ( 0.000000, 0.000000, 0.000015) 29 O ( 0.000000, 0.000000, -0.000006) 30 O ( 0.000000, 0.000000, 0.000010) 31 O ( 0.000000, 0.000000, -0.000009) 32 O ( 0.000000, 0.000000, -0.000009) 33 O ( 0.000000, 0.000000, -0.000006) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000036) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000042) 45 O ( 0.000000, 0.000000, 0.000088) 46 O ( 0.000000, 0.000000, 0.000040) 47 Ru ( 0.000000, 0.000000, -0.000141) 48 Ru ( 0.000000, 0.000000, 0.000345) 49 Ru ( 0.000000, 0.000000, -0.000011) 50 Ru ( 0.000000, 0.000000, 0.000007) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, -0.000058) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000146) 55 Ru ( 0.000000, 0.000000, -0.000086) 56 Ru ( 0.000000, 0.000000, 0.000282) 57 Ru ( 0.000000, 0.000000, -0.000015) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000019) 60 Ru ( 0.000000, 0.000000, -0.000076) 61 Ru ( 0.000000, 0.000000, -0.000104) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, -0.000015) 64 Ru ( 0.000000, 0.000000, 0.000004) 65 Ru ( 0.000000, 0.000000, 0.000020) 66 Ru ( 0.000000, 0.000000, 0.000019) 67 Ru ( 0.000000, 0.000000, 0.000024) 68 O ( 0.000000, 0.000000, -0.000007) 69 O ( 0.000000, 0.000000, -0.000011) 70 O ( 0.000000, 0.000000, 0.000023) 71 Ni ( 0.000000, 0.000000, -0.000045) 72 Ni ( 0.000000, 0.000000, -0.000023) 73 Ni ( 0.000000, 0.000000, 0.000651) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +378.952054 Potential: -537.761402 External: +0.000000 XC: -389.233979 Entropy (-ST): -0.432400 Local: +24.538599 -------------------------- Free energy: -523.937128 Extrapolated: -523.720928 Dipole-layer corrected work functions: 5.698950, 6.363836 eV Spin contamination: 0.000902 electrons Fermi level: -6.03139 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10181 0.26783 -6.10166 0.26768 0 341 -6.09654 0.26211 -6.09643 0.26199 0 342 -6.00623 0.12560 -6.00622 0.12557 0 343 -5.99158 0.10361 -5.99155 0.10357 1 340 -6.10762 0.27374 -6.10744 0.27356 1 341 -6.07810 0.23930 -6.07785 0.23896 1 342 -6.02496 0.15596 -6.02493 0.15591 1 343 -6.00005 0.11608 -5.99991 0.11587 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00351 0.04702 -0.36145 1 O -0.00050 -0.05417 0.52288 2 O -0.45687 -0.01507 -0.68777 3 O 0.45590 -0.01495 -0.68683 4 O -0.01907 0.04768 -0.11438 5 O -0.00330 -0.00573 0.47429 6 O 0.01212 0.01299 -0.06291 7 O -0.01810 0.01038 -0.06924 8 O 0.00622 0.02750 0.02764 9 O -0.01257 0.07571 -0.04696 10 O -0.01570 -0.01633 -0.01057 11 O 0.01203 -0.01608 -0.02744 12 O -0.02306 -0.04154 -0.07226 13 O 0.00879 -0.08864 -0.06257 14 O -0.00245 -0.00354 -0.37917 15 O 0.00019 0.01111 0.54049 16 O -0.46209 0.01061 -0.68862 17 O 0.46148 0.01086 -0.68946 18 O -0.00246 0.04272 -0.01207 19 O -0.01304 -0.12266 0.41766 20 O -0.02776 -0.04385 -0.03828 21 O 0.02533 -0.04611 -0.04623 22 O 0.00534 0.01611 -0.03568 23 O -0.01876 0.02999 -0.04110 24 O -0.00156 -0.04950 0.02451 25 O 0.02741 -0.05171 0.00812 26 O 0.03493 0.05065 0.03438 27 O 0.09540 -0.09890 -0.05542 28 O -0.02202 -0.06278 -0.03027 29 O -0.00246 -0.06325 -0.34648 30 O 0.00021 0.05153 0.53718 31 O -0.45641 0.00496 -0.69637 32 O 0.46026 0.00408 -0.69644 33 O -0.00308 0.04097 0.02960 34 O -0.01171 0.03992 0.60360 35 O 0.01169 0.00009 -0.03403 36 O -0.01389 0.00067 -0.03840 37 O 0.04663 0.02749 0.07488 38 O 0.00051 0.10094 0.14500 39 O 0.00209 -0.05031 -0.01069 40 O 0.00461 -0.05583 0.00723 41 O -0.00277 0.01349 0.03022 42 O 0.17923 -0.02332 -0.02821 43 O -0.13262 0.04557 -0.05113 44 O 0.00068 -0.00312 1.40888 45 O 0.00184 -0.00218 1.35004 46 O -0.00041 0.01352 1.39899 47 Ru 0.00060 0.01745 1.69261 48 Ru -0.00309 0.10050 -2.36924 49 Ru 0.00372 -0.00044 0.26568 50 Ru 0.01393 0.09812 -0.32619 51 Ru 0.00474 0.01429 0.02793 52 Ru 0.00680 -0.01007 -0.02491 53 Ru -0.01446 0.05196 0.07110 54 Ru -0.03341 -0.02456 0.06489 55 Ru -0.00109 0.00039 1.72039 56 Ru -0.00023 -0.06598 -2.35073 57 Ru -0.00291 -0.06990 0.39933 58 Ru 0.01382 0.00834 -0.30848 59 Ru 0.00311 0.02693 -0.00702 60 Ru -0.00253 0.00273 -0.04519 61 Ru -0.00016 -0.02140 1.69389 62 Ru -0.00302 -0.03415 -2.35643 63 Ru -0.00010 -0.00830 0.25198 64 Ru 0.00724 -0.08040 -0.34446 65 Ru 0.00484 0.03727 -0.03887 66 Ru -0.00225 -0.10417 0.00886 67 Ru -0.00737 0.08468 0.03546 68 O 0.02117 -0.03390 -0.02418 69 O 0.02714 0.03680 -0.02951 70 O 0.04271 -0.03074 0.03327 71 Ni -0.00623 0.00150 -0.00321 72 Ni -0.00983 0.05711 -0.05889 73 Ni -0.00361 -0.02291 -0.01090 74 H -0.04377 0.04772 -0.03225 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.194427 0.002483 20.158749 ( 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 0.007163 -0.033058 23.347516 ( 0.0000, 0.0000, 0.0000) 9 O 3.192329 -0.004211 22.741774 ( 0.0000, 0.0000, 0.0000) 10 O 1.230358 1.538905 21.432458 ( 0.0000, 0.0000, 0.0000) 11 O 5.154886 1.537591 21.430771 ( 0.0000, 0.0000, 0.0000) 12 O -0.008349 0.039377 25.768964 ( 0.0000, 0.0000, 0.0000) 13 O 4.413311 1.554482 24.669751 ( 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 3.193799 3.092478 20.172935 ( 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 -0.001766 3.073409 23.412352 ( 0.0000, 0.0000, 0.0000) 23 O 3.192473 3.099709 22.564731 ( 0.0000, 0.0000, 0.0000) 24 O 1.236184 4.642213 21.426320 ( 0.0000, 0.0000, 0.0000) 25 O 5.150382 4.642010 21.425176 ( 0.0000, 0.0000, 0.0000) 26 O -0.081282 3.169974 25.932858 ( 0.0000, 0.0000, 0.0000) 27 O 4.398177 4.703501 24.674262 ( 0.0000, 0.0000, 0.0000) 28 O 2.006290 4.684544 24.706935 ( 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 3.194959 6.198893 20.169489 ( 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 0.007404 6.214570 23.333627 ( 0.0000, 0.0000, 0.0000) 38 O 3.191196 6.199948 22.688314 ( 0.0000, 0.0000, 0.0000) 39 O 1.252257 7.760502 21.405782 ( 0.0000, 0.0000, 0.0000) 40 O 5.132648 7.760088 21.403432 ( 0.0000, 0.0000, 0.0000) 41 O 0.004176 6.252346 25.748819 ( 0.0000, 0.0000, 0.0000) 42 O 4.424187 7.751918 24.630391 ( 0.0000, 0.0000, 0.0000) 43 O 1.984139 7.753522 24.641280 ( 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 -0.004873 -0.020721 21.422770 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192835 1.502288 21.462942 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202347 0.017300 24.923689 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003937 1.489323 24.641524 ( 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 -0.004520 3.098402 21.454294 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191494 4.674207 21.446324 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005785 6.197683 21.448999 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190694 7.770632 21.468325 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205374 6.196023 25.036947 ( 0.0000, 0.0000, 0.0000) 68 O 3.211210 6.255146 26.703202 ( 0.0000, 0.0000, 0.0000) 69 O 3.208422 -0.056755 26.609771 ( 0.0000, 0.0000, 0.0000) 70 O 1.983141 1.570403 24.709440 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007662 7.745064 24.590034 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003759 4.751254 24.609354 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.206460 3.167145 24.505353 ( 0.0000, 0.0000, 1.1000) 74 H 0.668814 3.194894 26.554994 ( 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 09:37:44 -2.56 +inf -523.776969 2 1 +0.0043 iter: 2 09:38:38 -3.41 -2.82 -523.853750 3 1 +0.0053 iter: 3 09:39:32 -3.95 -2.54 -523.746297 2 1 +0.0057 iter: 4 09:40:26 -4.11 -2.90 -523.724613 2 1 +0.0084 iter: 5 09:41:20 -4.33 -3.17 -523.720613 2 1 +0.0000 iter: 6 09:42:14 -4.89 -3.29 -523.729206 2 1 -0.0013 iter: 7 09:43:08 -4.90 -3.05 -523.718835 2 1 -0.0004 iter: 8 09:44:02 -5.06 -3.46 -523.718052 2 1 -0.0021 iter: 9 09:44:56 -5.35 -3.53 -523.717402 2 1 -0.0016 iter: 10 09:45:50 -5.29 -3.57 -523.716910 2 1 -0.0035 iter: 11 09:46:44 -5.52 -3.48 -523.720215 2 1 -0.0046 iter: 12 09:47:38 -5.22 -3.30 -523.716129 2 1 -0.0031 iter: 13 09:48:32 -5.04 -3.67 -523.716107 2 1 -0.0027 iter: 14 09:49:26 -5.24 -3.66 -523.715974 2 1 -0.0038 iter: 15 09:50:20 -5.77 -3.97 -523.716014 2 1 -0.0016 iter: 16 09:51:14 -6.00 -3.94 -523.716268 2 1 -0.0028 iter: 17 09:52:08 -6.61 -4.00 -523.716122 2 1 +0.0003 iter: 18 09:53:02 -6.64 -4.17 -523.716136 2 1 -0.0001 Converged after 18 iterations. Dipole moment: (-55.378384, -44.584772, -0.220897) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000278) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000006) 1 O ( 0.000000, 0.000000, -0.000013) 2 O ( 0.000000, 0.000000, -0.000010) 3 O ( 0.000000, 0.000000, -0.000010) 4 O ( 0.000000, 0.000000, -0.000015) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000046) 13 O ( 0.000000, 0.000000, 0.000031) 14 O ( 0.000000, 0.000000, -0.000005) 15 O ( 0.000000, 0.000000, -0.000017) 16 O ( 0.000000, 0.000000, -0.000009) 17 O ( 0.000000, 0.000000, -0.000009) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000006) 23 O ( 0.000000, 0.000000, 0.000017) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000022) 28 O ( 0.000000, 0.000000, 0.000023) 29 O ( 0.000000, 0.000000, -0.000006) 30 O ( 0.000000, 0.000000, -0.000017) 31 O ( 0.000000, 0.000000, -0.000011) 32 O ( 0.000000, 0.000000, -0.000011) 33 O ( 0.000000, 0.000000, -0.000008) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, -0.000006) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000006) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000061) 45 O ( 0.000000, 0.000000, -0.000046) 46 O ( 0.000000, 0.000000, -0.000036) 47 Ru ( 0.000000, 0.000000, -0.000150) 48 Ru ( 0.000000, 0.000000, -0.000270) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000123) 53 Ru ( 0.000000, 0.000000, 0.000014) 54 Ru ( 0.000000, 0.000000, 0.000185) 55 Ru ( 0.000000, 0.000000, -0.000078) 56 Ru ( 0.000000, 0.000000, -0.000128) 57 Ru ( 0.000000, 0.000000, 0.000013) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000090) 61 Ru ( 0.000000, 0.000000, -0.000121) 62 Ru ( 0.000000, 0.000000, -0.000171) 63 Ru ( 0.000000, 0.000000, -0.000012) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, 0.000020) 66 Ru ( 0.000000, 0.000000, -0.000016) 67 Ru ( 0.000000, 0.000000, 0.000031) 68 O ( 0.000000, 0.000000, -0.000010) 69 O ( 0.000000, 0.000000, -0.000006) 70 O ( 0.000000, 0.000000, 0.000030) 71 Ni ( 0.000000, 0.000000, -0.000045) 72 Ni ( 0.000000, 0.000000, -0.000020) 73 Ni ( 0.000000, 0.000000, 0.000893) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +378.064616 Potential: -536.985829 External: +0.000000 XC: -389.117037 Entropy (-ST): -0.432006 Local: +24.538118 -------------------------- Free energy: -523.932139 Extrapolated: -523.716136 Dipole-layer corrected work functions: 5.697823, 6.368006 eV Spin contamination: 0.001583 electrons Fermi level: -6.03291 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10369 0.26821 -6.10380 0.26833 0 341 -6.09851 0.26261 -6.09861 0.26273 0 342 -6.00622 0.12320 -6.00621 0.12320 0 343 -5.99412 0.10507 -5.99414 0.10509 1 340 -6.10922 0.27381 -6.10941 0.27400 1 341 -6.07919 0.23872 -6.07883 0.23823 1 342 -6.02696 0.15675 -6.02695 0.15674 1 343 -6.00177 0.11637 -6.00190 0.11658 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00346 0.04686 -0.35937 1 O 0.00063 -0.05459 0.52042 2 O -0.45639 -0.01481 -0.68583 3 O 0.45545 -0.01488 -0.68451 4 O 0.01511 -0.01561 0.08954 5 O -0.00403 -0.01707 0.46523 6 O 0.01499 0.02242 -0.06564 7 O -0.02219 0.02127 -0.07488 8 O 0.00332 -0.00680 -0.08395 9 O -0.01477 -0.00964 -0.05333 10 O -0.00260 -0.00109 -0.00577 11 O 0.00377 0.00661 -0.00911 12 O -0.00133 0.10702 0.08380 13 O 0.03430 0.01215 0.02353 14 O -0.00232 -0.00679 -0.37761 15 O 0.00053 0.01026 0.54151 16 O -0.46216 0.01145 -0.68637 17 O 0.46139 0.01173 -0.68689 18 O 0.00252 -0.00419 -0.04030 19 O -0.01008 -0.12454 0.40684 20 O -0.02579 -0.03898 -0.04097 21 O 0.02335 -0.04109 -0.04956 22 O 0.00464 -0.01255 0.00098 23 O 0.00730 -0.05596 0.04997 24 O 0.00201 0.04457 -0.00919 25 O -0.02811 0.04728 -0.00259 26 O -0.02927 -0.10326 -0.04245 27 O -0.04052 0.00757 -0.01672 28 O -0.00535 0.02812 0.00372 29 O -0.00291 -0.06182 -0.34603 30 O 0.00025 0.05140 0.53440 31 O -0.45573 0.00391 -0.69513 32 O 0.46007 0.00305 -0.69460 33 O 0.00052 0.01861 0.03280 34 O -0.00931 0.02624 0.60395 35 O 0.01562 -0.00493 -0.03841 36 O -0.01836 -0.00570 -0.04697 37 O 0.01867 -0.07422 -0.03785 38 O 0.01101 -0.00359 -0.31911 39 O -0.00572 0.00904 -0.00298 40 O 0.00329 0.00610 0.01068 41 O 0.00563 0.03737 -0.05428 42 O -0.19047 -0.03214 0.03999 43 O 0.11442 -0.06461 -0.00072 44 O 0.00017 -0.00499 1.41217 45 O 0.00183 -0.00105 1.35154 46 O -0.00044 0.01005 1.40207 47 Ru 0.00062 0.01812 1.69294 48 Ru -0.00354 0.09898 -2.36426 49 Ru 0.00171 0.00927 0.18685 50 Ru 0.01425 0.09764 -0.32676 51 Ru -0.00534 -0.01852 0.02147 52 Ru 0.00461 0.02360 -0.10701 53 Ru 0.04021 -0.03387 0.05564 54 Ru -0.00474 0.05451 0.12805 55 Ru -0.00089 -0.00126 1.71975 56 Ru -0.00029 -0.06714 -2.34512 57 Ru -0.00287 -0.05654 0.37908 58 Ru 0.01249 0.00716 -0.30588 59 Ru -0.01268 -0.02697 -0.02290 60 Ru 0.02353 0.41043 0.12068 61 Ru -0.00005 -0.02058 1.69385 62 Ru -0.00372 -0.03125 -2.35117 63 Ru -0.00047 -0.00356 0.26918 64 Ru 0.00784 -0.07617 -0.34519 65 Ru -0.00251 -0.00270 0.03068 66 Ru 0.01454 -0.27243 0.09342 67 Ru 0.04350 0.07320 -0.29228 68 O 0.00995 0.03842 0.15209 69 O 0.01618 -0.01872 -0.00244 70 O -0.05894 0.00403 0.01162 71 Ni 0.00226 -0.05506 0.01446 72 Ni 0.02261 0.05159 -0.03056 73 Ni 0.03743 -0.07033 -0.02918 74 H 0.01215 0.03717 0.01443 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195053 0.000806 20.162496 ( 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 0.006892 -0.033679 23.346146 ( 0.0000, 0.0000, 0.0000) 9 O 3.192449 -0.006177 22.742715 ( 0.0000, 0.0000, 0.0000) 10 O 1.230578 1.539401 21.432659 ( 0.0000, 0.0000, 0.0000) 11 O 5.154817 1.538235 21.431359 ( 0.0000, 0.0000, 0.0000) 12 O -0.008028 0.042450 25.771525 ( 0.0000, 0.0000, 0.0000) 13 O 4.412818 1.557158 24.671293 ( 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 3.193982 3.091202 20.173268 ( 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 -0.002164 3.073089 23.412856 ( 0.0000, 0.0000, 0.0000) 23 O 3.193016 3.099182 22.567098 ( 0.0000, 0.0000, 0.0000) 24 O 1.236241 4.643617 21.425654 ( 0.0000, 0.0000, 0.0000) 25 O 5.149504 4.643533 21.425028 ( 0.0000, 0.0000, 0.0000) 26 O -0.080830 3.166638 25.932964 ( 0.0000, 0.0000, 0.0000) 27 O 4.395837 4.706158 24.675747 ( 0.0000, 0.0000, 0.0000) 28 O 2.005738 4.685942 24.708139 ( 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 3.195032 6.198055 20.169515 ( 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 0.006142 6.213145 23.331921 ( 0.0000, 0.0000, 0.0000) 38 O 3.191069 6.196841 22.681676 ( 0.0000, 0.0000, 0.0000) 39 O 1.251890 7.761354 21.405990 ( 0.0000, 0.0000, 0.0000) 40 O 5.132789 7.761040 21.403299 ( 0.0000, 0.0000, 0.0000) 41 O 0.004212 6.252278 25.746214 ( 0.0000, 0.0000, 0.0000) 42 O 4.418761 7.751825 24.631526 ( 0.0000, 0.0000, 0.0000) 43 O 1.988319 7.751309 24.642726 ( 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 -0.005003 -0.020464 21.422668 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192944 1.502295 21.462395 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202811 0.017639 24.924384 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003696 1.490278 24.643581 ( 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 -0.004936 3.098476 21.453928 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191786 4.679132 21.447798 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005935 6.197773 21.449415 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190908 7.766260 21.469446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205334 6.197750 25.035208 ( 0.0000, 0.0000, 0.0000) 68 O 3.210690 6.256707 26.705526 ( 0.0000, 0.0000, 0.0000) 69 O 3.207823 -0.056405 26.609947 ( 0.0000, 0.0000, 0.0000) 70 O 1.981257 1.571552 24.708814 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007685 7.743886 24.589972 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004043 4.751136 24.609328 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.206735 3.166602 24.506035 ( 0.0000, 0.0000, 1.1000) 74 H 0.669614 3.194336 26.555732 ( 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 09:55:30 -3.05 +inf -524.006777 3 1 -0.0014 iter: 2 09:56:24 -2.78 -2.38 -527.721898 3 1 +0.0001 iter: 3 09:57:18 -3.28 -1.83 -524.078081 3 1 +0.0001 iter: 4 09:58:12 -3.31 -2.37 -523.726233 2 1 +0.0004 iter: 5 09:59:06 -4.23 -3.42 -523.725019 2 1 +0.0006 iter: 6 10:00:00 -4.57 -3.47 -523.722425 2 1 -0.0006 iter: 7 10:00:54 -5.11 -3.66 -523.722484 2 1 -0.0023 iter: 8 10:01:48 -5.27 -3.64 -523.722339 2 1 -0.0027 iter: 9 10:02:42 -5.91 -3.58 -523.722240 2 1 -0.0023 iter: 10 10:03:36 -6.26 -3.78 -523.722225 2 1 -0.0024 iter: 11 10:04:30 -6.11 -3.83 -523.722464 2 1 -0.0029 iter: 12 10:05:24 -6.10 -3.81 -523.722235 2 1 -0.0025 iter: 13 10:06:18 -6.18 -3.93 -523.722303 2 1 -0.0035 iter: 14 10:07:12 -5.97 -3.96 -523.722138 2 1 -0.0021 iter: 15 10:08:06 -5.91 -4.15 -523.722112 2 1 -0.0034 iter: 16 10:09:00 -6.19 -4.17 -523.721981 2 1 -0.0010 Converged after 16 iterations. Dipole moment: (-55.289538, -44.509195, -0.219173) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001046) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000008) 1 O ( 0.000000, 0.000000, 0.000011) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000027) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000035) 13 O ( 0.000000, 0.000000, -0.000033) 14 O ( 0.000000, 0.000000, -0.000004) 15 O ( 0.000000, 0.000000, 0.000011) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000017) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000021) 27 O ( 0.000000, 0.000000, -0.000018) 28 O ( 0.000000, 0.000000, -0.000022) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, 0.000014) 31 O ( 0.000000, 0.000000, -0.000006) 32 O ( 0.000000, 0.000000, -0.000006) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000022) 38 O ( 0.000000, 0.000000, -0.000014) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000008) 42 O ( 0.000000, 0.000000, -0.000007) 43 O ( 0.000000, 0.000000, -0.000006) 44 O ( 0.000000, 0.000000, 0.000061) 45 O ( 0.000000, 0.000000, 0.000048) 46 O ( 0.000000, 0.000000, 0.000044) 47 Ru ( 0.000000, 0.000000, -0.000108) 48 Ru ( 0.000000, 0.000000, 0.000237) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000011) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, -0.000098) 53 Ru ( 0.000000, 0.000000, -0.000028) 54 Ru ( 0.000000, 0.000000, 0.000038) 55 Ru ( 0.000000, 0.000000, -0.000052) 56 Ru ( 0.000000, 0.000000, 0.000141) 57 Ru ( 0.000000, 0.000000, 0.000004) 58 Ru ( 0.000000, 0.000000, 0.000017) 59 Ru ( 0.000000, 0.000000, -0.000008) 60 Ru ( 0.000000, 0.000000, -0.000104) 61 Ru ( 0.000000, 0.000000, -0.000075) 62 Ru ( 0.000000, 0.000000, 0.000228) 63 Ru ( 0.000000, 0.000000, -0.000014) 64 Ru ( 0.000000, 0.000000, 0.000008) 65 Ru ( 0.000000, 0.000000, 0.000030) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000085) 68 O ( 0.000000, 0.000000, -0.000003) 69 O ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, -0.000033) 71 Ni ( 0.000000, 0.000000, -0.000102) 72 Ni ( 0.000000, 0.000000, -0.000478) 73 Ni ( 0.000000, 0.000000, -0.000612) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +378.363253 Potential: -537.238988 External: +0.000000 XC: -389.156098 Entropy (-ST): -0.432581 Local: +24.526142 -------------------------- Free energy: -523.938272 Extrapolated: -523.721981 Dipole-layer corrected work functions: 5.700012, 6.364963 eV Spin contamination: 0.001259 electrons Fermi level: -6.03249 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10272 0.26764 -6.10267 0.26758 0 341 -6.09738 0.26183 -6.09727 0.26171 0 342 -6.00814 0.12688 -6.00823 0.12702 0 343 -5.99346 0.10474 -5.99347 0.10475 1 340 -6.10742 0.27246 -6.10726 0.27230 1 341 -6.07963 0.23989 -6.08012 0.24055 1 342 -6.02574 0.15544 -6.02585 0.15561 1 343 -6.00064 0.11531 -6.00051 0.11512 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00360 0.04719 -0.36319 1 O 0.00020 -0.05383 0.52002 2 O -0.45806 -0.01501 -0.68681 3 O 0.45714 -0.01505 -0.68564 4 O 0.00195 -0.01528 0.02107 5 O -0.00314 -0.00893 0.46276 6 O 0.01467 0.01604 -0.06684 7 O -0.02104 0.01357 -0.07410 8 O -0.00346 -0.00998 0.00523 9 O -0.01265 -0.00830 -0.04131 10 O -0.00728 -0.00450 -0.00506 11 O 0.00836 -0.00096 -0.00759 12 O -0.00989 0.04216 0.02583 13 O 0.03088 -0.05451 0.01755 14 O -0.00237 -0.00443 -0.38134 15 O 0.00050 0.00946 0.53748 16 O -0.46387 0.01108 -0.68792 17 O 0.46313 0.01143 -0.68855 18 O 0.00286 0.02411 -0.02364 19 O -0.01254 -0.12243 0.40821 20 O -0.02700 -0.04313 -0.04123 21 O 0.02490 -0.04525 -0.04958 22 O -0.00577 0.01900 -0.01278 23 O -0.00018 -0.00350 -0.02614 24 O -0.00172 0.00257 -0.01354 25 O -0.00854 0.00072 -0.01464 26 O 0.00103 -0.06351 0.00890 27 O -0.00549 -0.01474 -0.02710 28 O -0.00639 0.02119 -0.01353 29 O -0.00297 -0.06325 -0.34887 30 O 0.00036 0.05132 0.54060 31 O -0.45746 0.00443 -0.69589 32 O 0.46170 0.00350 -0.69565 33 O 0.00006 0.04047 -0.03459 34 O -0.01095 0.03509 0.59948 35 O 0.01293 -0.00082 -0.03526 36 O -0.01536 -0.00036 -0.04082 37 O 0.01334 -0.04580 -0.01353 38 O -0.00007 0.04202 -0.18801 39 O -0.00946 -0.01056 -0.00424 40 O 0.00712 -0.01324 0.00817 41 O -0.00708 0.03241 -0.02015 42 O -0.02101 -0.02395 0.01226 43 O -0.01667 -0.03693 -0.01658 44 O 0.00051 -0.00469 1.39573 45 O 0.00180 -0.00145 1.33784 46 O -0.00035 0.01229 1.38785 47 Ru 0.00051 0.01787 1.69355 48 Ru -0.00317 0.09973 -2.38031 49 Ru 0.00114 -0.00107 0.24392 50 Ru 0.01438 0.09477 -0.33197 51 Ru 0.00380 -0.00193 0.01368 52 Ru -0.00117 0.04326 -0.02636 53 Ru -0.00030 0.06153 -0.00799 54 Ru -0.02273 -0.03223 0.00885 55 Ru -0.00103 -0.00024 1.72215 56 Ru -0.00010 -0.06752 -2.36072 57 Ru -0.00309 -0.05249 0.39262 58 Ru 0.01310 0.00619 -0.31107 59 Ru 0.00317 0.02304 0.00066 60 Ru -0.00436 -0.01733 0.01311 61 Ru -0.00012 -0.02119 1.69588 62 Ru -0.00345 -0.03123 -2.36787 63 Ru -0.00090 -0.00640 0.25462 64 Ru 0.00828 -0.07577 -0.34671 65 Ru 0.00568 0.01474 -0.02668 66 Ru -0.00300 -0.05602 0.02182 67 Ru 0.01553 -0.01653 -0.02499 68 O 0.01355 0.01919 -0.02410 69 O 0.01179 -0.00649 0.02986 70 O -0.01641 -0.03856 0.01345 71 Ni -0.00467 0.01057 -0.00149 72 Ni 0.00155 0.02823 -0.03204 73 Ni 0.00795 -0.02730 -0.03692 74 H -0.00931 0.02586 -0.00330 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195359 0.000001 20.163929 ( 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 0.006646 -0.034275 23.346515 ( 0.0000, 0.0000, 0.0000) 9 O 3.192411 -0.007565 22.742787 ( 0.0000, 0.0000, 0.0000) 10 O 1.230563 1.539414 21.432804 ( 0.0000, 0.0000, 0.0000) 11 O 5.154990 1.538347 21.431747 ( 0.0000, 0.0000, 0.0000) 12 O -0.007777 0.044440 25.773750 ( 0.0000, 0.0000, 0.0000) 13 O 4.413213 1.557404 24.673398 ( 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 3.194179 3.090560 20.172757 ( 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 -0.002486 3.073179 23.413199 ( 0.0000, 0.0000, 0.0000) 23 O 3.193404 3.098656 22.566900 ( 0.0000, 0.0000, 0.0000) 24 O 1.236235 4.644149 21.424637 ( 0.0000, 0.0000, 0.0000) 25 O 5.149083 4.643962 21.424282 ( 0.0000, 0.0000, 0.0000) 26 O -0.079987 3.164582 25.933723 ( 0.0000, 0.0000, 0.0000) 27 O 4.394772 4.707156 24.675945 ( 0.0000, 0.0000, 0.0000) 28 O 2.005689 4.687217 24.708161 ( 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 3.195106 6.198611 20.168525 ( 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 0.005090 6.211576 23.331110 ( 0.0000, 0.0000, 0.0000) 38 O 3.190889 6.196194 22.674858 ( 0.0000, 0.0000, 0.0000) 39 O 1.251532 7.761469 21.406133 ( 0.0000, 0.0000, 0.0000) 40 O 5.132966 7.761190 21.403419 ( 0.0000, 0.0000, 0.0000) 41 O 0.003943 6.252673 25.745526 ( 0.0000, 0.0000, 0.0000) 42 O 4.416524 7.751310 24.632252 ( 0.0000, 0.0000, 0.0000) 43 O 1.989173 7.749567 24.643219 ( 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 -0.004956 -0.020583 21.423243 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192967 1.502546 21.462048 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202747 0.018644 24.924494 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003500 1.489794 24.644580 ( 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 -0.004890 3.098705 21.454115 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191792 4.678376 21.446924 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005883 6.197715 21.449279 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190876 7.765567 21.469167 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205456 6.197716 25.036741 ( 0.0000, 0.0000, 0.0000) 68 O 3.210716 6.258539 26.706776 ( 0.0000, 0.0000, 0.0000) 69 O 3.207389 -0.057533 26.610748 ( 0.0000, 0.0000, 0.0000) 70 O 1.980622 1.571450 24.708689 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007465 7.743598 24.590646 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004169 4.751294 24.609406 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.206930 3.166517 24.505007 ( 0.0000, 0.0000, 1.1000) 74 H 0.670467 3.193138 26.556559 ( 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 10:11:29 -2.91 +inf -527.516118 4 1 -0.0011 iter: 2 10:12:23 -1.84 -1.84 -570.519597 4 1 +0.0001 iter: 3 10:13:17 -2.03 -1.33 -524.190787 4 1 -0.0006 iter: 4 10:14:11 -3.15 -2.31 -523.815475 3 1 -0.0005 iter: 5 10:15:05 -3.77 -2.67 -523.761722 3 1 -0.0008 iter: 6 10:15:59 -3.93 -2.92 -523.733560 3 1 -0.0007 iter: 7 10:16:53 -4.11 -3.30 -523.729723 2 1 -0.0010 iter: 8 10:17:47 -4.58 -3.32 -523.752795 3 1 -0.0000 iter: 9 10:18:41 -4.56 -2.88 -523.725018 2 1 +0.0002 iter: 10 10:19:35 -5.15 -3.53 -523.724346 2 1 +0.0004 iter: 11 10:20:29 -5.39 -3.65 -523.724373 2 1 +0.0004 iter: 12 10:21:23 -5.82 -3.71 -523.724229 2 1 +0.0005 iter: 13 10:22:17 -6.14 -3.70 -523.724384 2 1 +0.0005 iter: 14 10:23:11 -6.16 -3.78 -523.724190 2 1 +0.0008 iter: 15 10:24:05 -5.95 -3.88 -523.724113 2 1 +0.0008 iter: 16 10:24:59 -6.15 -3.90 -523.723879 2 1 +0.0012 iter: 17 10:25:53 -6.47 -3.88 -523.723900 2 1 +0.0011 iter: 18 10:26:48 -6.52 -3.95 -523.723643 2 1 +0.0017 iter: 19 10:27:42 -6.44 -4.07 -523.723497 2 1 +0.0014 Converged after 19 iterations. Dipole moment: (-55.241531, -44.356108, -0.220593) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000849) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000012) 2 O ( 0.000000, 0.000000, -0.000003) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000036) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000010) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000012) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, -0.000003) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000004) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000045) 45 O ( 0.000000, 0.000000, 0.000054) 46 O ( 0.000000, 0.000000, 0.000041) 47 Ru ( 0.000000, 0.000000, -0.000053) 48 Ru ( 0.000000, 0.000000, 0.000222) 49 Ru ( 0.000000, 0.000000, -0.000005) 50 Ru ( 0.000000, 0.000000, 0.000011) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000129) 55 Ru ( 0.000000, 0.000000, -0.000030) 56 Ru ( 0.000000, 0.000000, 0.000187) 57 Ru ( 0.000000, 0.000000, -0.000011) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, -0.000039) 62 Ru ( 0.000000, 0.000000, 0.000143) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000009) 65 Ru ( 0.000000, 0.000000, 0.000020) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 O ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, -0.000065) 72 Ni ( 0.000000, 0.000000, -0.000087) 73 Ni ( 0.000000, 0.000000, 0.000112) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.428220 Potential: -538.215780 External: +0.000000 XC: -389.242838 Entropy (-ST): -0.432266 Local: +24.523034 -------------------------- Free energy: -523.939630 Extrapolated: -523.723497 Dipole-layer corrected work functions: 5.696900, 6.366160 eV Spin contamination: 0.000424 electrons Fermi level: -6.03153 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10221 0.26811 -6.10209 0.26799 0 341 -6.09691 0.26237 -6.09682 0.26227 0 342 -6.00561 0.12441 -6.00561 0.12441 0 343 -5.99223 0.10434 -5.99220 0.10430 1 340 -6.10807 0.27404 -6.10791 0.27388 1 341 -6.07789 0.23884 -6.07785 0.23878 1 342 -6.02541 0.15647 -6.02540 0.15646 1 343 -6.00026 0.11618 -6.00013 0.11599 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00345 0.04596 -0.35598 1 O 0.00003 -0.05449 0.51926 2 O -0.46024 -0.01487 -0.68278 3 O 0.45929 -0.01486 -0.68164 4 O -0.00272 0.00243 -0.01021 5 O -0.00314 -0.01023 0.46371 6 O 0.01127 0.01509 -0.06183 7 O -0.01766 0.01281 -0.06843 8 O -0.00238 -0.00576 0.01823 9 O -0.01227 -0.00284 -0.03483 10 O -0.00888 -0.00624 0.00020 11 O 0.01229 -0.00496 -0.00289 12 O -0.00771 0.05046 0.03092 13 O 0.01159 -0.04218 0.00346 14 O -0.00230 -0.00306 -0.37415 15 O 0.00043 0.01038 0.53681 16 O -0.46574 0.01067 -0.68355 17 O 0.46503 0.01098 -0.68419 18 O 0.00252 0.01886 -0.02976 19 O -0.01188 -0.12360 0.40804 20 O -0.02836 -0.04241 -0.03856 21 O 0.02606 -0.04464 -0.04641 22 O -0.00332 0.01606 -0.00940 23 O -0.00063 -0.00057 -0.00384 24 O -0.00416 -0.00475 -0.01458 25 O 0.00406 -0.00682 -0.01602 26 O 0.00860 -0.06690 -0.00168 27 O 0.01792 -0.02522 -0.03322 28 O -0.01730 0.01382 -0.01903 29 O -0.00269 -0.06280 -0.34275 30 O 0.00033 0.05209 0.53564 31 O -0.45955 0.00459 -0.69158 32 O 0.46367 0.00370 -0.69145 33 O -0.00020 0.03816 -0.02562 34 O -0.01136 0.03698 0.59792 35 O 0.01179 0.00001 -0.03451 36 O -0.01422 0.00046 -0.03978 37 O 0.01614 -0.04664 -0.00210 38 O -0.00930 0.04337 -0.17280 39 O -0.01428 -0.01319 0.00050 40 O 0.01179 -0.01447 0.01169 41 O -0.00628 0.03235 -0.02882 42 O 0.00942 -0.04272 0.00261 43 O -0.02822 -0.04679 -0.01762 44 O 0.00052 -0.00436 1.41568 45 O 0.00183 -0.00223 1.35678 46 O -0.00036 0.01312 1.40647 47 Ru 0.00052 0.01775 1.69153 48 Ru -0.00321 0.10106 -2.36097 49 Ru 0.00227 0.00028 0.25361 50 Ru 0.01390 0.09586 -0.31570 51 Ru 0.00066 0.00720 0.01287 52 Ru 0.00164 -0.00098 -0.02236 53 Ru -0.00745 0.01254 0.03824 54 Ru -0.01362 0.00843 0.02464 55 Ru -0.00105 0.00017 1.72045 56 Ru -0.00022 -0.06751 -2.34195 57 Ru -0.00291 -0.05998 0.39784 58 Ru 0.01309 0.00393 -0.29994 59 Ru -0.00263 0.00676 -0.00389 60 Ru 0.00024 0.06145 0.00359 61 Ru -0.00012 -0.02135 1.69421 62 Ru -0.00336 -0.03291 -2.34844 63 Ru -0.00061 -0.00592 0.25234 64 Ru 0.00761 -0.07407 -0.33519 65 Ru 0.00037 0.01254 -0.00977 66 Ru 0.00063 -0.06082 0.01304 67 Ru -0.00275 0.03609 -0.01818 68 O 0.01885 0.02379 -0.01845 69 O 0.00850 -0.01280 0.00005 70 O 0.00950 -0.02518 0.00878 71 Ni -0.00353 -0.01100 -0.01019 72 Ni 0.00053 0.02512 -0.03492 73 Ni 0.00078 -0.03187 -0.02299 74 H -0.01347 0.01851 -0.00679 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.196728 -0.004233 20.169588 ( 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 0.005239 -0.037501 23.349926 ( 0.0000, 0.0000, 0.0000) 9 O 3.191964 -0.015426 22.742970 ( 0.0000, 0.0000, 0.0000) 10 O 1.230532 1.539218 21.433742 ( 0.0000, 0.0000, 0.0000) 11 O 5.156191 1.538577 21.433915 ( 0.0000, 0.0000, 0.0000) 12 O -0.006405 0.056334 25.786926 ( 0.0000, 0.0000, 0.0000) 13 O 4.414529 1.558347 24.684647 ( 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 3.195365 3.086960 20.169043 ( 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 -0.004213 3.073732 23.415016 ( 0.0000, 0.0000, 0.0000) 23 O 3.195555 3.095490 22.565537 ( 0.0000, 0.0000, 0.0000) 24 O 1.236100 4.646613 21.418586 ( 0.0000, 0.0000, 0.0000) 25 O 5.147396 4.645927 21.419626 ( 0.0000, 0.0000, 0.0000) 26 O -0.074752 3.152926 25.937430 ( 0.0000, 0.0000, 0.0000) 27 O 4.389533 4.712918 24.676360 ( 0.0000, 0.0000, 0.0000) 28 O 2.004936 4.695084 24.707700 ( 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 3.195485 6.202223 20.162558 ( 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 -0.000384 6.202815 23.326635 ( 0.0000, 0.0000, 0.0000) 38 O 3.189387 6.193078 22.635007 ( 0.0000, 0.0000, 0.0000) 39 O 1.249131 7.761984 21.407015 ( 0.0000, 0.0000, 0.0000) 40 O 5.134340 7.761943 21.404350 ( 0.0000, 0.0000, 0.0000) 41 O 0.002249 6.254918 25.741504 ( 0.0000, 0.0000, 0.0000) 42 O 4.405186 7.747078 24.636015 ( 0.0000, 0.0000, 0.0000) 43 O 1.993159 7.739109 24.645474 ( 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 -0.004753 -0.020936 21.426958 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193321 1.501566 21.459263 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201968 0.021684 24.926657 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002616 1.489149 24.650609 ( 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 -0.004792 3.099143 21.454893 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192053 4.677380 21.440936 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005703 6.197334 21.448961 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190838 7.762146 21.466628 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205279 6.199958 25.045707 ( 0.0000, 0.0000, 0.0000) 68 O 3.211535 6.269889 26.713663 ( 0.0000, 0.0000, 0.0000) 69 O 3.204906 -0.064522 26.614288 ( 0.0000, 0.0000, 0.0000) 70 O 1.978180 1.570879 24.708241 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006129 7.741201 24.594210 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004817 4.752500 24.609342 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207760 3.165460 24.499057 ( 0.0000, 0.0000, 1.1000) 74 H 0.675350 3.185899 26.561317 ( 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 10:30:10 -2.15 +inf -524.070683 4 1 +0.0023 iter: 2 10:31:04 -2.60 -2.35 -527.314537 3 1 +0.0010 iter: 3 10:31:58 -3.23 -1.85 -524.097160 3 1 +0.0018 iter: 4 10:32:52 -3.21 -2.34 -523.753904 2 1 +0.0030 iter: 5 10:33:46 -4.16 -2.82 -523.734080 2 1 +0.0030 iter: 6 10:34:40 -4.19 -3.06 -523.723369 2 1 +0.0047 iter: 7 10:35:34 -4.21 -3.17 -523.719705 2 1 +0.0003 iter: 8 10:36:28 -4.93 -3.20 -523.721597 2 1 -0.0008 iter: 9 10:37:22 -4.91 -3.16 -523.717159 2 1 -0.0005 iter: 10 10:38:16 -4.96 -3.33 -523.716424 2 1 -0.0011 iter: 11 10:39:10 -5.15 -3.39 -523.715930 2 1 -0.0018 iter: 12 10:40:04 -4.82 -3.45 -523.715182 2 1 -0.0003 iter: 13 10:40:58 -4.70 -3.62 -523.715402 2 1 -0.0007 iter: 14 10:41:52 -4.95 -3.49 -523.716094 2 1 +0.0007 iter: 15 10:42:46 -5.34 -3.52 -523.714641 2 1 +0.0010 iter: 16 10:43:40 -5.66 -3.85 -523.714664 2 1 +0.0007 iter: 17 10:44:34 -5.79 -3.78 -523.714282 2 1 +0.0007 iter: 18 10:45:28 -6.33 -3.94 -523.714282 2 1 +0.0010 iter: 19 10:46:23 -6.39 -3.92 -523.714109 2 1 +0.0004 iter: 20 10:47:17 -6.71 -3.95 -523.714125 2 1 +0.0003 iter: 21 10:48:11 -6.71 -4.07 -523.714103 2 1 +0.0007 Converged after 21 iterations. Dipole moment: (-55.017943, -43.329200, -0.214398) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000383) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, -0.000007) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000040) 13 O ( 0.000000, 0.000000, 0.000013) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000016) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000007) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000010) 38 O ( 0.000000, 0.000000, -0.000006) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000007) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000017) 46 O ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, -0.000033) 48 Ru ( 0.000000, 0.000000, 0.000024) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000032) 53 Ru ( 0.000000, 0.000000, -0.000014) 54 Ru ( 0.000000, 0.000000, 0.000159) 55 Ru ( 0.000000, 0.000000, -0.000010) 56 Ru ( 0.000000, 0.000000, 0.000040) 57 Ru ( 0.000000, 0.000000, 0.000012) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000012) 60 Ru ( 0.000000, 0.000000, -0.000061) 61 Ru ( 0.000000, 0.000000, -0.000019) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000021) 66 Ru ( 0.000000, 0.000000, -0.000009) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 O ( 0.000000, 0.000000, -0.000005) 69 O ( 0.000000, 0.000000, -0.000013) 70 O ( 0.000000, 0.000000, 0.000013) 71 Ni ( 0.000000, 0.000000, -0.000058) 72 Ni ( 0.000000, 0.000000, -0.000113) 73 Ni ( 0.000000, 0.000000, 0.000388) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +381.499944 Potential: -539.901994 External: +0.000000 XC: -389.599814 Entropy (-ST): -0.432545 Local: +24.504034 -------------------------- Free energy: -523.930375 Extrapolated: -523.714103 Dipole-layer corrected work functions: 5.699521, 6.349985 eV Spin contamination: 0.000542 electrons Fermi level: -6.02475 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09432 0.26693 -6.09430 0.26691 0 341 -6.08902 0.26112 -6.08900 0.26110 0 342 -6.00101 0.12782 -6.00102 0.12784 0 343 -5.98423 0.10260 -5.98423 0.10259 1 340 -6.09970 0.27247 -6.09967 0.27245 1 341 -6.07398 0.24267 -6.07385 0.24250 1 342 -6.01786 0.15519 -6.01784 0.15516 1 343 -5.99264 0.11491 -5.99262 0.11488 Gap: 0.056 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00318 0.04610 -0.36542 1 O -0.00084 -0.05560 0.51764 2 O -0.45782 -0.01519 -0.68705 3 O 0.45675 -0.01493 -0.68621 4 O -0.02030 0.06892 -0.20154 5 O -0.00269 -0.00769 0.50509 6 O 0.01324 0.00550 -0.06573 7 O -0.01868 0.00304 -0.06874 8 O 0.00142 0.01030 0.08388 9 O -0.00766 0.06120 0.02787 10 O 0.00351 -0.00827 0.00176 11 O -0.00247 -0.02251 -0.00369 12 O -0.00971 -0.11742 -0.09594 13 O -0.05595 -0.04627 -0.08372 14 O -0.00217 -0.00093 -0.38000 15 O 0.00003 0.01207 0.53974 16 O -0.46243 0.00898 -0.68743 17 O 0.46184 0.00920 -0.68849 18 O -0.00374 0.04092 0.00797 19 O -0.01130 -0.12968 0.41727 20 O -0.02553 -0.04298 -0.03949 21 O 0.02340 -0.04617 -0.04487 22 O 0.00157 0.00237 -0.02667 23 O -0.01258 0.07345 -0.05057 24 O 0.00282 -0.07740 0.00552 25 O 0.05387 -0.07683 -0.00182 26 O 0.02201 0.16050 0.01815 27 O 0.09545 -0.08761 -0.05082 28 O 0.02068 -0.10862 -0.04514 29 O -0.00203 -0.06334 -0.34889 30 O 0.00035 0.05555 0.53195 31 O -0.45803 0.00590 -0.69472 32 O 0.46152 0.00507 -0.69517 33 O -0.00432 -0.01690 0.01286 34 O -0.01389 0.05491 0.57838 35 O 0.01467 0.00648 -0.04403 36 O -0.01650 0.00785 -0.04570 37 O 0.01456 0.12220 0.08128 38 O -0.01363 0.02552 0.40029 39 O -0.00113 -0.03427 -0.00291 40 O 0.00356 -0.03375 -0.00071 41 O -0.01284 -0.03810 0.08253 42 O 0.29057 0.00751 -0.05032 43 O -0.18452 0.11026 -0.05141 44 O 0.00092 -0.00274 1.40529 45 O 0.00210 -0.00663 1.34106 46 O -0.00040 0.01689 1.38977 47 Ru 0.00057 0.01697 1.69483 48 Ru -0.00299 0.10598 -2.37488 49 Ru 0.00426 -0.00329 0.29488 50 Ru 0.01236 0.09345 -0.31528 51 Ru -0.00512 0.05095 -0.03355 52 Ru 0.00785 -0.09488 0.04067 53 Ru -0.06059 -0.02747 0.04221 54 Ru -0.00468 0.03199 -0.05675 55 Ru -0.00111 0.00220 1.72285 56 Ru -0.00021 -0.06162 -2.35402 57 Ru -0.00278 -0.08157 0.35850 58 Ru 0.01301 0.00287 -0.31309 59 Ru -0.00606 0.02082 -0.00664 60 Ru -0.01505 -0.19460 -0.22522 61 Ru -0.00013 -0.02158 1.69733 62 Ru -0.00273 -0.04376 -2.35780 63 Ru 0.00018 0.00101 0.18473 64 Ru 0.00578 -0.07248 -0.33452 65 Ru -0.01365 0.00456 -0.04922 66 Ru -0.00398 0.20074 -0.17080 67 Ru -0.07450 0.01766 0.04443 68 O 0.01911 -0.02469 0.04886 69 O 0.00658 0.04099 -0.07969 70 O 0.10076 -0.02456 -0.00210 71 Ni -0.01129 0.01237 -0.03631 72 Ni -0.03447 -0.04858 -0.00486 73 Ni -0.04781 0.05127 0.02827 74 H -0.02737 0.00612 -0.02668 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195559 -0.000827 20.164108 ( 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 0.006273 -0.035157 23.348208 ( 0.0000, 0.0000, 0.0000) 9 O 3.192027 -0.009381 22.742147 ( 0.0000, 0.0000, 0.0000) 10 O 1.230491 1.539116 21.432989 ( 0.0000, 0.0000, 0.0000) 11 O 5.155455 1.538129 21.432132 ( 0.0000, 0.0000, 0.0000) 12 O -0.007551 0.047549 25.777349 ( 0.0000, 0.0000, 0.0000) 13 O 4.413718 1.556444 24.676309 ( 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 3.194524 3.090053 20.171133 ( 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 -0.002904 3.073519 23.413457 ( 0.0000, 0.0000, 0.0000) 23 O 3.193897 3.097753 22.565455 ( 0.0000, 0.0000, 0.0000) 24 O 1.236182 4.644386 21.422796 ( 0.0000, 0.0000, 0.0000) 25 O 5.148908 4.644036 21.422693 ( 0.0000, 0.0000, 0.0000) 26 O -0.078387 3.161921 25.934737 ( 0.0000, 0.0000, 0.0000) 27 O 4.393925 4.708026 24.675151 ( 0.0000, 0.0000, 0.0000) 28 O 2.005606 4.689298 24.707340 ( 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 3.195182 6.200311 20.166523 ( 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 0.004032 6.209247 23.330172 ( 0.0000, 0.0000, 0.0000) 38 O 3.190402 6.196475 22.663224 ( 0.0000, 0.0000, 0.0000) 39 O 1.250779 7.761255 21.406285 ( 0.0000, 0.0000, 0.0000) 40 O 5.133454 7.761000 21.403862 ( 0.0000, 0.0000, 0.0000) 41 O 0.003294 6.253539 25.745046 ( 0.0000, 0.0000, 0.0000) 42 O 4.414680 7.749664 24.633136 ( 0.0000, 0.0000, 0.0000) 43 O 1.988910 7.746829 24.643099 ( 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 -0.004856 -0.020723 21.424693 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193128 1.501954 21.460611 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202266 0.019074 24.925370 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003165 1.489708 24.646193 ( 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 -0.004768 3.098746 21.454345 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191840 4.677692 21.444129 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005789 6.197592 21.448916 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190830 7.765438 21.467701 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205350 6.198396 25.039044 ( 0.0000, 0.0000, 0.0000) 68 O 3.211417 6.262028 26.708739 ( 0.0000, 0.0000, 0.0000) 69 O 3.206952 -0.059925 26.611604 ( 0.0000, 0.0000, 0.0000) 70 O 1.980485 1.570676 24.708943 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006950 7.743033 24.591770 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004276 4.752021 24.609044 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207136 3.165961 24.502562 ( 0.0000, 0.0000, 1.1000) 74 H 0.671706 3.191240 26.557819 ( 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 10:50:39 -2.42 +inf -524.406338 4 1 +0.0006 iter: 2 10:51:33 -2.44 -2.24 -532.701482 3 1 +0.0011 iter: 3 10:52:27 -2.74 -1.60 -523.762214 3 1 +0.0014 iter: 4 10:53:22 -3.52 -2.93 -523.750527 2 1 +0.0021 iter: 5 10:54:16 -4.02 -3.00 -523.734652 2 1 +0.0008 iter: 6 10:55:10 -4.24 -3.21 -523.729393 2 1 -0.0002 iter: 7 10:56:04 -4.74 -3.33 -523.727922 2 1 -0.0004 iter: 8 10:56:58 -4.90 -3.39 -523.726261 2 1 -0.0005 iter: 9 10:57:52 -5.06 -3.47 -523.728995 2 1 -0.0004 iter: 10 10:58:46 -5.56 -3.29 -523.725883 2 1 -0.0002 iter: 11 10:59:40 -5.62 -3.56 -523.725518 2 1 -0.0002 iter: 12 11:00:35 -5.38 -3.62 -523.725243 2 1 -0.0001 iter: 13 11:01:29 -5.27 -3.67 -523.728259 2 1 -0.0000 iter: 14 11:02:23 -5.32 -3.27 -523.725363 2 1 -0.0000 iter: 15 11:03:17 -5.34 -3.64 -523.724827 2 1 +0.0001 iter: 16 11:04:11 -5.25 -3.84 -523.724655 2 1 -0.0001 iter: 17 11:05:05 -5.59 -3.95 -523.724501 2 1 -0.0002 iter: 18 11:05:59 -6.10 -3.87 -523.725123 2 1 -0.0001 iter: 19 11:06:53 -6.25 -3.75 -523.724478 2 1 -0.0001 iter: 20 11:07:48 -6.61 -4.18 -523.724499 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-55.198306, -44.059214, -0.219222) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000109) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000006) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000005) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000056) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000006) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000014) 38 O ( 0.000000, 0.000000, -0.000007) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, 0.000007) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000025) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000067) 53 Ru ( 0.000000, 0.000000, -0.000016) 54 Ru ( 0.000000, 0.000000, 0.000201) 55 Ru ( 0.000000, 0.000000, -0.000010) 56 Ru ( 0.000000, 0.000000, 0.000017) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, -0.000072) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000033) 66 Ru ( 0.000000, 0.000000, -0.000015) 67 Ru ( 0.000000, 0.000000, -0.000017) 68 O ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000007) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000115) 72 Ni ( 0.000000, 0.000000, -0.000186) 73 Ni ( 0.000000, 0.000000, 0.000153) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.456900 Potential: -538.177974 External: +0.000000 XC: -389.317810 Entropy (-ST): -0.432361 Local: +24.530566 -------------------------- Free energy: -523.940680 Extrapolated: -523.724499 Dipole-layer corrected work functions: 5.698046, 6.363146 eV Spin contamination: 0.000734 electrons Fermi level: -6.03060 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10088 0.26769 -6.10087 0.26769 0 341 -6.09565 0.26201 -6.09565 0.26200 0 342 -6.00523 0.12527 -6.00526 0.12532 0 343 -5.99090 0.10378 -5.99090 0.10378 1 340 -6.10636 0.27328 -6.10636 0.27328 1 341 -6.07801 0.24025 -6.07801 0.24026 1 342 -6.02419 0.15600 -6.02420 0.15602 1 343 -5.99890 0.11554 -5.99889 0.11553 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00332 0.04678 -0.35907 1 O -0.00003 -0.05483 0.52039 2 O -0.45889 -0.01490 -0.68551 3 O 0.45787 -0.01485 -0.68441 4 O -0.00483 0.02728 -0.04734 5 O -0.00361 -0.01221 0.47634 6 O 0.01397 0.01606 -0.06601 7 O -0.02034 0.01417 -0.07306 8 O 0.00162 0.00583 -0.01210 9 O -0.00931 0.01670 -0.02211 10 O -0.00229 -0.00342 -0.00245 11 O 0.00179 -0.00312 -0.00644 12 O -0.01326 0.04951 0.03958 13 O -0.00963 -0.02564 -0.02539 14 O -0.00219 -0.00334 -0.37753 15 O 0.00037 0.01157 0.53747 16 O -0.46374 0.01044 -0.68594 17 O 0.46302 0.01072 -0.68668 18 O 0.00270 0.01245 -0.01881 19 O -0.01163 -0.12522 0.41147 20 O -0.02465 -0.04157 -0.03944 21 O 0.02237 -0.04394 -0.04733 22 O 0.00177 -0.00099 -0.01607 23 O -0.00012 0.01151 0.00863 24 O 0.00483 0.00136 0.00243 25 O 0.00593 0.00030 0.00327 26 O -0.00543 -0.06085 -0.00403 27 O 0.02866 -0.03108 -0.03981 28 O -0.01263 -0.00251 -0.02252 29 O -0.00256 -0.06310 -0.34642 30 O 0.00036 0.05261 0.53260 31 O -0.45834 0.00464 -0.69408 32 O 0.46234 0.00383 -0.69402 33 O 0.00066 0.01830 0.03776 34 O -0.01147 0.03866 0.59416 35 O 0.01352 -0.00099 -0.03786 36 O -0.01585 -0.00085 -0.04374 37 O 0.02825 -0.00817 0.00780 38 O 0.00597 0.03290 -0.01249 39 O 0.00009 -0.01866 0.00024 40 O -0.00210 -0.01921 0.00838 41 O 0.00415 0.02290 -0.01735 42 O 0.03711 -0.02314 -0.01687 43 O -0.01181 -0.01091 -0.01992 44 O 0.00048 -0.00412 1.40926 45 O 0.00180 -0.00348 1.34814 46 O -0.00043 0.01366 1.39880 47 Ru 0.00056 0.01779 1.69537 48 Ru -0.00335 0.10188 -2.36822 49 Ru 0.00376 -0.00206 0.23091 50 Ru 0.01314 0.09446 -0.32271 51 Ru -0.00218 0.00560 0.00709 52 Ru 0.00427 -0.01475 -0.02695 53 Ru -0.00019 -0.01574 0.02643 54 Ru -0.00567 0.03836 0.09827 55 Ru -0.00101 0.00035 1.72322 56 Ru -0.00026 -0.06491 -2.34861 57 Ru -0.00174 -0.06844 0.38492 58 Ru 0.01258 0.00412 -0.30626 59 Ru -0.00921 -0.00317 -0.01067 60 Ru 0.00925 0.13176 -0.00641 61 Ru -0.00011 -0.02127 1.69695 62 Ru -0.00332 -0.03644 -2.35413 63 Ru -0.00005 0.00400 0.24417 64 Ru 0.00691 -0.07276 -0.33917 65 Ru -0.00407 -0.00697 0.00249 66 Ru 0.00503 -0.08732 -0.00448 67 Ru -0.01708 0.07886 0.03283 68 O 0.02139 0.01257 -0.01420 69 O 0.01161 0.00038 -0.00381 70 O 0.01871 -0.01395 0.01164 71 Ni -0.00046 -0.03425 -0.00806 72 Ni 0.00017 0.01772 -0.04278 73 Ni -0.00071 -0.01510 -0.00509 74 H -0.01466 0.02436 -0.00927 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195457 -0.000667 20.163346 ( 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 0.006302 -0.035087 23.348095 ( 0.0000, 0.0000, 0.0000) 9 O 3.191797 -0.009111 22.741584 ( 0.0000, 0.0000, 0.0000) 10 O 1.230523 1.539045 21.432864 ( 0.0000, 0.0000, 0.0000) 11 O 5.155431 1.538063 21.431888 ( 0.0000, 0.0000, 0.0000) 12 O -0.007834 0.047968 25.777651 ( 0.0000, 0.0000, 0.0000) 13 O 4.413646 1.555667 24.675779 ( 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 3.194553 3.090463 20.170843 ( 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 -0.002851 3.073593 23.413104 ( 0.0000, 0.0000, 0.0000) 23 O 3.193831 3.097851 22.565044 ( 0.0000, 0.0000, 0.0000) 24 O 1.236278 4.644376 21.422903 ( 0.0000, 0.0000, 0.0000) 25 O 5.148961 4.644060 21.422745 ( 0.0000, 0.0000, 0.0000) 26 O -0.078657 3.161544 25.934515 ( 0.0000, 0.0000, 0.0000) 27 O 4.394126 4.707799 24.674464 ( 0.0000, 0.0000, 0.0000) 28 O 2.005576 4.689435 24.706937 ( 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 3.195172 6.200690 20.166887 ( 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 0.004702 6.209421 23.330084 ( 0.0000, 0.0000, 0.0000) 38 O 3.190532 6.197162 22.663310 ( 0.0000, 0.0000, 0.0000) 39 O 1.250837 7.761031 21.406184 ( 0.0000, 0.0000, 0.0000) 40 O 5.133400 7.760743 21.403971 ( 0.0000, 0.0000, 0.0000) 41 O 0.003310 6.253798 25.745023 ( 0.0000, 0.0000, 0.0000) 42 O 4.415075 7.749448 24.632922 ( 0.0000, 0.0000, 0.0000) 43 O 1.988720 7.746938 24.642564 ( 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 -0.004833 -0.020801 21.424986 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193189 1.502070 21.459843 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202289 0.018690 24.925176 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003025 1.490071 24.647055 ( 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 -0.004802 3.098675 21.454226 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191938 4.678876 21.443974 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005768 6.197402 21.448795 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190852 7.764875 21.467475 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205280 6.198926 25.039087 ( 0.0000, 0.0000, 0.0000) 68 O 3.211809 6.262148 26.708059 ( 0.0000, 0.0000, 0.0000) 69 O 3.207267 -0.059871 26.611759 ( 0.0000, 0.0000, 0.0000) 70 O 1.980570 1.570226 24.709314 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006918 7.742835 24.591707 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004278 4.752442 24.608401 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207188 3.165619 24.502222 ( 0.0000, 0.0000, 1.1000) 74 H 0.671442 3.191813 26.557634 ( 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 11:10:17 -4.31 +inf -523.731988 2 1 +0.0002 iter: 2 11:11:11 -4.40 -3.23 -523.798759 3 1 +0.0003 iter: 3 11:12:05 -4.58 -2.68 -523.725606 3 1 +0.0003 iter: 4 11:13:00 -5.49 -4.00 -523.725388 2 1 +0.0005 iter: 5 11:13:54 -5.84 -4.11 -523.725130 2 1 -0.0003 iter: 6 11:14:48 -6.35 -4.26 -523.725052 2 1 -0.0004 Converged after 6 iterations. Dipole moment: (-55.203923, -44.102785, -0.216552) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000384) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000007) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000064) 13 O ( 0.000000, 0.000000, -0.000003) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000008) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000017) 38 O ( 0.000000, 0.000000, -0.000007) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, 0.000005) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000027) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000054) 53 Ru ( 0.000000, 0.000000, -0.000019) 54 Ru ( 0.000000, 0.000000, 0.000207) 55 Ru ( 0.000000, 0.000000, -0.000011) 56 Ru ( 0.000000, 0.000000, 0.000020) 57 Ru ( 0.000000, 0.000000, 0.000010) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, -0.000022) 60 Ru ( 0.000000, 0.000000, -0.000061) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000015) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000039) 66 Ru ( 0.000000, 0.000000, -0.000014) 67 Ru ( 0.000000, 0.000000, -0.000028) 68 O ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000006) 70 O ( 0.000000, 0.000000, -0.000003) 71 Ni ( 0.000000, 0.000000, -0.000129) 72 Ni ( 0.000000, 0.000000, -0.000255) 73 Ni ( 0.000000, 0.000000, 0.000000) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.383386 Potential: -538.099590 External: +0.000000 XC: -389.321342 Entropy (-ST): -0.432275 Local: +24.528631 -------------------------- Free energy: -523.941190 Extrapolated: -523.725052 Dipole-layer corrected work functions: 5.700283, 6.357283 eV Spin contamination: 0.000537 electrons Fermi level: -6.02878 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09884 0.26745 -6.09884 0.26745 0 341 -6.09354 0.26167 -6.09354 0.26167 0 342 -6.00451 0.12698 -6.00456 0.12706 0 343 -5.98903 0.10369 -5.98903 0.10370 1 340 -6.10375 0.27249 -6.10375 0.27249 1 341 -6.07691 0.24122 -6.07700 0.24132 1 342 -6.02209 0.15553 -6.02211 0.15557 1 343 -5.99673 0.11500 -5.99673 0.11500 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00344 0.04610 -0.36194 1 O 0.00005 -0.05463 0.51353 2 O -0.45694 -0.01503 -0.68764 3 O 0.45596 -0.01501 -0.68661 4 O -0.00777 0.04666 -0.09930 5 O -0.00279 -0.01075 0.47550 6 O 0.01433 0.01331 -0.06350 7 O -0.02059 0.01104 -0.06941 8 O 0.00080 -0.01412 -0.00083 9 O -0.01615 0.04500 -0.02593 10 O -0.00226 -0.00433 -0.00486 11 O -0.00117 -0.00550 -0.01025 12 O -0.01620 0.00949 -0.00114 13 O -0.00861 -0.06027 -0.05403 14 O -0.00219 -0.00305 -0.37972 15 O 0.00032 0.01038 0.53778 16 O -0.46255 0.01035 -0.68841 17 O 0.46181 0.01067 -0.68914 18 O 0.00070 0.01910 -0.03629 19 O -0.01111 -0.12710 0.41331 20 O -0.02764 -0.04197 -0.03952 21 O 0.02559 -0.04459 -0.04656 22 O 0.00196 0.01252 -0.03315 23 O -0.00258 0.00141 -0.00634 24 O 0.00477 -0.01604 -0.00169 25 O 0.01540 -0.01422 -0.00572 26 O 0.00605 -0.03489 0.00187 27 O 0.04988 -0.04739 -0.05191 28 O -0.00954 -0.00956 -0.03345 29 O -0.00262 -0.06345 -0.34869 30 O 0.00043 0.05276 0.54004 31 O -0.45688 0.00482 -0.69625 32 O 0.46088 0.00395 -0.69618 33 O -0.00126 0.02022 0.02748 34 O -0.01121 0.03996 0.59594 35 O 0.01478 0.00119 -0.03931 36 O -0.01710 0.00196 -0.04381 37 O 0.03334 0.01323 0.03230 38 O 0.00549 0.06054 0.03377 39 O -0.00010 -0.01556 -0.00814 40 O 0.00032 -0.01804 0.00407 41 O -0.00632 0.02305 -0.00054 42 O 0.09505 -0.01900 -0.02502 43 O -0.05423 0.01710 -0.03657 44 O 0.00067 -0.00444 1.40215 45 O 0.00200 -0.00379 1.34075 46 O -0.00035 0.01398 1.39108 47 Ru 0.00056 0.01728 1.69182 48 Ru -0.00327 0.10237 -2.37714 49 Ru 0.00135 0.00251 0.24986 50 Ru 0.01385 0.09158 -0.32138 51 Ru -0.00061 0.01547 -0.00272 52 Ru -0.00044 -0.00665 0.01125 53 Ru -0.01213 0.02916 0.00980 54 Ru -0.00736 -0.00134 -0.01109 55 Ru -0.00098 0.00067 1.71949 56 Ru -0.00021 -0.06492 -2.35540 57 Ru -0.00284 -0.06339 0.37663 58 Ru 0.01271 0.00349 -0.31097 59 Ru -0.00168 0.00924 0.00184 60 Ru -0.00515 -0.02173 -0.04265 61 Ru -0.00011 -0.02100 1.69384 62 Ru -0.00332 -0.03666 -2.36274 63 Ru -0.00090 -0.00165 0.22585 64 Ru 0.00776 -0.07082 -0.34019 65 Ru -0.00258 0.01020 -0.01396 66 Ru -0.00212 0.00040 -0.02964 67 Ru -0.00891 0.00216 -0.00836 68 O 0.03220 -0.00359 -0.01487 69 O 0.01603 0.01148 -0.00788 70 O 0.02716 -0.03368 0.00804 71 Ni -0.00446 -0.00466 -0.01352 72 Ni -0.00653 -0.00013 -0.02107 73 Ni -0.00685 -0.00719 -0.01606 74 H -0.01279 0.02467 -0.00928 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.192714 0.005677 20.143817 ( 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 0.007496 -0.033174 23.344680 ( 0.0000, 0.0000, 0.0000) 9 O 3.186889 0.001007 22.728865 ( 0.0000, 0.0000, 0.0000) 10 O 1.230888 1.537470 21.429860 ( 0.0000, 0.0000, 0.0000) 11 O 5.154618 1.536475 21.425843 ( 0.0000, 0.0000, 0.0000) 12 O -0.014256 0.051018 25.777732 ( 0.0000, 0.0000, 0.0000) 13 O 4.412302 1.537695 24.659685 ( 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 3.194586 3.100460 20.165010 ( 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 -0.000923 3.075457 23.404677 ( 0.0000, 0.0000, 0.0000) 23 O 3.191537 3.100123 22.556798 ( 0.0000, 0.0000, 0.0000) 24 O 1.238200 4.642739 21.427205 ( 0.0000, 0.0000, 0.0000) 25 O 5.151052 4.643280 21.425130 ( 0.0000, 0.0000, 0.0000) 26 O -0.085612 3.158556 25.928656 ( 0.0000, 0.0000, 0.0000) 27 O 4.401825 4.699145 24.659058 ( 0.0000, 0.0000, 0.0000) 28 O 2.005120 4.688823 24.697955 ( 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 3.194761 6.207905 20.176506 ( 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 0.021082 6.215949 23.331297 ( 0.0000, 0.0000, 0.0000) 38 O 3.193824 6.214806 22.679340 ( 0.0000, 0.0000, 0.0000) 39 O 1.252937 7.756079 21.403487 ( 0.0000, 0.0000, 0.0000) 40 O 5.131879 7.754922 21.405945 ( 0.0000, 0.0000, 0.0000) 41 O 0.003940 6.259088 25.746667 ( 0.0000, 0.0000, 0.0000) 42 O 4.429424 7.746241 24.626754 ( 0.0000, 0.0000, 0.0000) 43 O 1.981482 7.753560 24.629800 ( 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 -0.004371 -0.022289 21.429696 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194082 1.505238 21.446246 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202803 0.010950 24.920942 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000696 1.496185 24.659231 ( 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 -0.005151 3.097084 21.452106 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193446 4.700110 21.442675 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005293 6.194316 21.446407 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191100 7.756513 21.463877 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204812 6.206564 25.034451 ( 0.0000, 0.0000, 0.0000) 68 O 3.220242 6.259677 26.691502 ( 0.0000, 0.0000, 0.0000) 69 O 3.215053 -0.056617 26.613359 ( 0.0000, 0.0000, 0.0000) 70 O 1.983748 1.560605 24.717093 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006645 7.740445 24.589283 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004092 4.760608 24.595974 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208035 3.158610 24.496315 ( 0.0000, 0.0000, 1.1000) 74 H 0.664187 3.206438 26.552032 ( 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 11:17:17 -1.79 +inf -525.660204 3 1 -0.0003 iter: 2 11:18:11 -1.89 -1.98 -548.368554 3 1 -0.0006 iter: 3 11:19:05 -2.18 -1.41 -523.904392 4 1 -0.0003 iter: 4 11:19:59 -3.25 -2.51 -523.758754 3 1 -0.0005 iter: 5 11:20:54 -3.75 -2.79 -523.749829 2 1 -0.0005 iter: 6 11:21:48 -3.87 -2.85 -523.708247 3 1 -0.0007 iter: 7 11:22:42 -4.23 -3.06 -523.705753 2 1 -0.0008 iter: 8 11:23:36 -4.46 -3.09 -523.712672 3 1 -0.0006 iter: 9 11:24:30 -4.74 -2.92 -523.701201 2 1 -0.0008 iter: 10 11:25:24 -5.24 -3.21 -523.700601 2 1 -0.0008 iter: 11 11:26:18 -5.09 -3.22 -523.700314 2 1 -0.0008 iter: 12 11:27:13 -5.07 -3.26 -523.699064 2 1 -0.0011 iter: 13 11:28:07 -5.06 -3.35 -523.699845 2 1 -0.0003 iter: 14 11:29:01 -4.79 -3.30 -523.697834 2 1 -0.0004 iter: 15 11:29:55 -4.88 -3.53 -523.697881 2 1 -0.0002 iter: 16 11:30:49 -5.10 -3.53 -523.697351 2 1 -0.0001 iter: 17 11:31:43 -5.42 -3.62 -523.697357 2 1 -0.0006 iter: 18 11:32:37 -5.63 -3.66 -523.697125 2 1 -0.0007 iter: 19 11:33:32 -5.71 -3.71 -523.697108 2 1 +0.0001 iter: 20 11:34:26 -6.02 -3.77 -523.697066 2 1 +0.0001 iter: 21 11:35:20 -6.31 -3.74 -523.697176 2 1 +0.0001 iter: 22 11:36:14 -6.43 -3.78 -523.697069 2 1 +0.0002 iter: 23 11:37:08 -6.39 -3.84 -523.697110 2 1 +0.0002 iter: 24 11:38:03 -6.41 -3.88 -523.697066 2 1 +0.0002 iter: 25 11:38:57 -6.62 -3.88 -523.697142 2 1 +0.0003 iter: 26 11:39:51 -6.65 -3.91 -523.697062 2 1 +0.0002 iter: 27 11:40:45 -6.37 -3.95 -523.697075 2 1 +0.0004 iter: 28 11:41:39 -6.31 -4.02 -523.697024 2 1 +0.0001 Converged after 28 iterations. Dipole moment: (-55.427630, -45.578405, -0.211454) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000045) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000004) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000011) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000027) 46 O ( 0.000000, 0.000000, -0.000013) 47 Ru ( 0.000000, 0.000000, -0.000011) 48 Ru ( 0.000000, 0.000000, -0.000047) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, -0.000045) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000062) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, -0.000164) 57 Ru ( 0.000000, 0.000000, 0.000011) 58 Ru ( 0.000000, 0.000000, -0.000006) 59 Ru ( 0.000000, 0.000000, 0.000013) 60 Ru ( 0.000000, 0.000000, -0.000035) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000057) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000020) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 O ( 0.000000, 0.000000, -0.000003) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000008) 71 Ni ( 0.000000, 0.000000, -0.000012) 72 Ni ( 0.000000, 0.000000, -0.000069) 73 Ni ( 0.000000, 0.000000, 0.000281) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.841463 Potential: -538.424388 External: +0.000000 XC: -389.427168 Entropy (-ST): -0.430517 Local: +24.528327 -------------------------- Free energy: -523.912282 Extrapolated: -523.697024 Dipole-layer corrected work functions: 5.699121, 6.340654 eV Spin contamination: 0.000562 electrons Fermi level: -6.01989 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09158 0.26917 -6.09160 0.26919 0 341 -6.08554 0.26268 -6.08559 0.26273 0 342 -6.00057 0.13486 -6.00057 0.13486 0 343 -5.98020 0.10379 -5.98021 0.10381 1 340 -6.09477 0.27240 -6.09481 0.27245 1 341 -6.06651 0.23919 -6.06641 0.23906 1 342 -6.01335 0.15579 -6.01334 0.15577 1 343 -5.98654 0.11306 -5.98656 0.11310 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00378 0.04563 -0.35977 1 O 0.00252 -0.05292 0.49926 2 O -0.45715 -0.01486 -0.68840 3 O 0.45627 -0.01554 -0.68706 4 O 0.03009 -0.15201 0.40729 5 O -0.00533 -0.02085 0.52445 6 O 0.01903 0.02902 -0.07274 7 O -0.02658 0.02922 -0.08223 8 O -0.00270 0.05666 0.18676 9 O 0.03531 -0.15731 -0.06216 10 O -0.00792 0.02443 -0.01948 11 O -0.00080 0.01773 0.01765 12 O 0.02248 -0.04524 0.10008 13 O 0.03604 0.25446 0.12095 14 O -0.00179 -0.00769 -0.37981 15 O 0.00052 0.00750 0.52364 16 O -0.46393 0.01073 -0.68963 17 O 0.46243 0.01143 -0.68917 18 O 0.00577 0.04590 0.07188 19 O -0.01195 -0.12865 0.38795 20 O -0.02348 -0.02565 -0.03502 21 O 0.02275 -0.02845 -0.04372 22 O -0.00730 -0.08250 0.16664 23 O 0.04201 0.07672 -0.00862 24 O -0.01276 0.03911 -0.07470 25 O -0.05277 0.04345 -0.04135 26 O 0.05012 0.13658 0.06609 27 O -0.22168 0.23620 0.09857 28 O 0.05732 0.06953 0.08172 29 O -0.00418 -0.06245 -0.34659 30 O 0.00057 0.05072 0.53290 31 O -0.45598 0.00382 -0.69671 32 O 0.46177 0.00294 -0.69578 33 O 0.00333 -0.02354 -0.40364 34 O -0.00935 0.01385 0.58316 35 O 0.02195 -0.01062 -0.03827 36 O -0.02525 -0.01116 -0.04927 37 O -0.02316 -0.06819 -0.15617 38 O -0.02941 -0.20086 -0.12901 39 O -0.02999 0.09610 -0.01731 40 O 0.05383 0.10782 -0.03711 41 O 0.01416 -0.12903 -0.06145 42 O -0.31854 0.08583 0.02312 43 O 0.14296 -0.08921 0.08765 44 O 0.00044 -0.01138 1.40652 45 O 0.00172 0.00070 1.34944 46 O -0.00031 0.01004 1.39790 47 Ru 0.00035 0.01996 1.69616 48 Ru -0.00405 0.09767 -2.37557 49 Ru -0.00419 0.00443 0.08788 50 Ru 0.01580 0.07987 -0.33237 51 Ru -0.00384 -0.04589 -0.08780 52 Ru -0.03163 0.15416 0.05761 53 Ru 0.02853 0.01052 0.23523 54 Ru 0.08603 -0.15628 -0.32094 55 Ru -0.00064 -0.00169 1.72324 56 Ru 0.00049 -0.06812 -2.35497 57 Ru -0.00185 -0.03217 0.35498 58 Ru 0.01045 0.00304 -0.31965 59 Ru 0.03578 -0.02538 0.01189 60 Ru -0.01111 -0.43933 0.19244 61 Ru 0.00010 -0.02106 1.70021 62 Ru -0.00533 -0.02755 -2.36433 63 Ru -0.00356 0.00727 0.24782 64 Ru 0.01067 -0.04829 -0.34371 65 Ru 0.01101 0.04960 0.06368 66 Ru -0.01347 0.45980 0.04364 67 Ru 0.12009 -0.37493 -0.76112 68 O -0.03323 0.10711 0.64875 69 O -0.02770 -0.04963 -0.24707 70 O -0.06490 0.11771 -0.04080 71 Ni 0.02376 0.16947 0.01243 72 Ni -0.00445 -0.10802 0.13647 73 Ni -0.00157 0.00188 -0.04784 74 H -0.02905 -0.02463 -0.02269 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.194965 0.000599 20.159837 ( 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 0.006499 -0.034746 23.347981 ( 0.0000, 0.0000, 0.0000) 9 O 3.190796 -0.007342 22.738727 ( 0.0000, 0.0000, 0.0000) 10 O 1.230515 1.538731 21.432237 ( 0.0000, 0.0000, 0.0000) 11 O 5.155341 1.537742 21.430752 ( 0.0000, 0.0000, 0.0000) 12 O -0.009119 0.048989 25.778427 ( 0.0000, 0.0000, 0.0000) 13 O 4.413428 1.552349 24.672892 ( 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 3.194618 3.092517 20.169455 ( 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 -0.002529 3.073852 23.411690 ( 0.0000, 0.0000, 0.0000) 23 O 3.193531 3.098451 22.563369 ( 0.0000, 0.0000, 0.0000) 24 O 1.236650 4.644092 21.423363 ( 0.0000, 0.0000, 0.0000) 25 O 5.149345 4.643907 21.422925 ( 0.0000, 0.0000, 0.0000) 26 O -0.079669 3.160551 25.933695 ( 0.0000, 0.0000, 0.0000) 27 O 4.395498 4.706181 24.671178 ( 0.0000, 0.0000, 0.0000) 28 O 2.005493 4.689462 24.704990 ( 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 3.195109 6.202361 20.167980 ( 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 0.007911 6.210294 23.330181 ( 0.0000, 0.0000, 0.0000) 38 O 3.191140 6.200589 22.665087 ( 0.0000, 0.0000, 0.0000) 39 O 1.251103 7.760072 21.405622 ( 0.0000, 0.0000, 0.0000) 40 O 5.133254 7.759632 21.404376 ( 0.0000, 0.0000, 0.0000) 41 O 0.003385 6.254899 25.745127 ( 0.0000, 0.0000, 0.0000) 42 O 4.417718 7.748698 24.631648 ( 0.0000, 0.0000, 0.0000) 43 O 1.987191 7.747781 24.640035 ( 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 -0.004765 -0.021087 21.425804 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193317 1.502780 21.457274 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202334 0.017545 24.925244 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002681 1.490989 24.649340 ( 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 -0.004830 3.098393 21.453837 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192216 4.682253 21.443558 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005684 6.196981 21.448381 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190881 7.763824 21.466564 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205324 6.200019 25.037113 ( 0.0000, 0.0000, 0.0000) 68 O 3.213671 6.262280 26.706437 ( 0.0000, 0.0000, 0.0000) 69 O 3.208760 -0.059591 26.611546 ( 0.0000, 0.0000, 0.0000) 70 O 1.981286 1.568400 24.710770 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006833 7.742516 24.591307 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004212 4.753857 24.606020 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207323 3.164175 24.500617 ( 0.0000, 0.0000, 1.1000) 74 H 0.670087 3.194541 26.556636 ( 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 11:44:07 -1.95 +inf -524.500022 3 1 +0.0001 iter: 2 11:45:01 -2.25 -2.19 -534.160137 3 1 +0.0005 iter: 3 11:45:56 -2.65 -1.57 -523.769010 3 1 +0.0003 iter: 4 11:46:50 -3.37 -2.80 -523.748703 2 1 +0.0005 iter: 5 11:47:44 -3.94 -2.96 -523.739728 2 1 +0.0003 iter: 6 11:48:38 -4.02 -3.06 -523.731098 2 1 -0.0001 iter: 7 11:49:32 -4.55 -3.14 -523.729038 2 1 -0.0004 iter: 8 11:50:26 -4.79 -3.20 -523.730483 2 1 +0.0004 iter: 9 11:51:20 -5.10 -3.17 -523.727751 2 1 +0.0007 iter: 10 11:52:14 -5.29 -3.32 -523.727584 2 1 -0.0001 iter: 11 11:53:08 -5.30 -3.37 -523.727489 2 1 -0.0004 iter: 12 11:54:02 -5.14 -3.36 -523.727514 2 1 -0.0003 iter: 13 11:54:55 -5.30 -3.44 -523.726956 2 1 -0.0005 iter: 14 11:55:50 -5.18 -3.53 -523.726968 2 1 -0.0004 iter: 15 11:56:44 -5.11 -3.60 -523.726548 2 1 -0.0008 iter: 16 11:57:38 -5.39 -3.70 -523.726842 2 1 -0.0007 iter: 17 11:58:32 -5.57 -3.66 -523.726356 2 1 -0.0010 iter: 18 11:59:26 -5.68 -3.80 -523.726392 2 1 -0.0009 iter: 19 12:00:20 -5.88 -3.82 -523.726271 2 1 -0.0015 iter: 20 12:01:14 -6.10 -3.83 -523.726362 2 1 -0.0014 iter: 21 12:02:08 -6.38 -3.84 -523.726250 2 1 -0.0020 iter: 22 12:03:02 -6.48 -3.88 -523.726286 2 1 -0.0021 iter: 23 12:03:56 -6.55 -3.91 -523.726220 2 1 -0.0028 iter: 24 12:04:50 -6.72 -3.93 -523.726277 2 1 -0.0031 iter: 25 12:05:44 -6.68 -3.93 -523.726171 2 1 -0.0039 iter: 26 12:06:38 -6.64 -3.98 -523.726170 2 1 -0.0046 iter: 27 12:07:32 -6.47 -4.04 -523.726094 2 1 -0.0051 Converged after 27 iterations. Dipole moment: (-55.267878, -44.383780, -0.216681) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003274) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000006) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000025) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000006) 9 O ( 0.000000, 0.000000, -0.000029) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000017) 13 O ( 0.000000, 0.000000, -0.000087) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000007) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000008) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000027) 23 O ( 0.000000, 0.000000, -0.000058) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000028) 27 O ( 0.000000, 0.000000, -0.000050) 28 O ( 0.000000, 0.000000, -0.000057) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000013) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000010) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000023) 42 O ( 0.000000, 0.000000, -0.000014) 43 O ( 0.000000, 0.000000, -0.000014) 44 O ( 0.000000, 0.000000, 0.000049) 45 O ( 0.000000, 0.000000, -0.000042) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000031) 48 Ru ( 0.000000, 0.000000, 0.000020) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000024) 52 Ru ( 0.000000, 0.000000, 0.000108) 53 Ru ( 0.000000, 0.000000, -0.000023) 54 Ru ( 0.000000, 0.000000, -0.000191) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000265) 57 Ru ( 0.000000, 0.000000, 0.000012) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000076) 61 Ru ( 0.000000, 0.000000, 0.000012) 62 Ru ( 0.000000, 0.000000, 0.000291) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000017) 66 Ru ( 0.000000, 0.000000, 0.000060) 67 Ru ( 0.000000, 0.000000, -0.000115) 68 O ( 0.000000, 0.000000, 0.000014) 69 O ( 0.000000, 0.000000, 0.000030) 70 O ( 0.000000, 0.000000, -0.000083) 71 Ni ( 0.000000, 0.000000, -0.000063) 72 Ni ( 0.000000, 0.000000, -0.000475) 73 Ni ( 0.000000, 0.000000, -0.002170) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.417603 Potential: -538.127628 External: +0.000000 XC: -389.328669 Entropy (-ST): -0.432022 Local: +24.528611 -------------------------- Free energy: -523.942105 Extrapolated: -523.726094 Dipole-layer corrected work functions: 5.699186, 6.356577 eV Spin contamination: 0.001114 electrons Fermi level: -6.02788 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09829 0.26783 -6.09837 0.26791 0 341 -6.09289 0.26196 -6.09295 0.26202 0 342 -6.00405 0.12769 -6.00417 0.12788 0 343 -5.98822 0.10382 -5.98825 0.10387 1 340 -6.10299 0.27264 -6.10305 0.27269 1 341 -6.07501 0.23987 -6.07609 0.24132 1 342 -6.02117 0.15549 -6.02137 0.15583 1 343 -5.99566 0.11475 -5.99570 0.11480 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00359 0.04496 -0.36016 1 O 0.00046 -0.05440 0.49980 2 O -0.45778 -0.01504 -0.68688 3 O 0.45686 -0.01505 -0.68590 4 O -0.00068 0.06903 -0.10529 5 O -0.00359 -0.01541 0.46523 6 O 0.01576 0.01455 -0.06885 7 O -0.02185 0.01314 -0.07575 8 O 0.00460 -0.03123 -0.04852 9 O -0.02281 0.06090 -0.05203 10 O -0.00233 -0.00053 -0.01467 11 O -0.01071 0.00034 -0.02245 12 O -0.02225 0.04927 0.02608 13 O -0.00426 -0.05917 -0.04505 14 O -0.00205 -0.00172 -0.37970 15 O 0.00028 0.00881 0.52933 16 O -0.46351 0.00998 -0.68806 17 O 0.46263 0.01034 -0.68865 18 O 0.00257 0.00939 -0.06081 19 O -0.01088 -0.12760 0.41060 20 O -0.02422 -0.04142 -0.04325 21 O 0.02215 -0.04424 -0.05046 22 O 0.00645 0.01532 -0.04804 23 O 0.00087 -0.01421 0.00882 24 O 0.00798 0.00611 0.00558 25 O 0.01298 0.01131 0.00375 26 O 0.01158 -0.04617 0.00451 27 O 0.07833 -0.05349 -0.07399 28 O -0.02503 -0.00011 -0.04596 29 O -0.00254 -0.06492 -0.34857 30 O 0.00060 0.05294 0.54779 31 O -0.45763 0.00511 -0.69587 32 O 0.46191 0.00420 -0.69564 33 O -0.00065 0.02016 0.09180 34 O -0.00933 0.03646 0.60032 35 O 0.01687 0.00161 -0.04352 36 O -0.01883 0.00196 -0.04920 37 O 0.03142 -0.01408 0.03747 38 O 0.00395 0.08708 0.04755 39 O 0.00820 -0.01536 -0.01530 40 O -0.00584 -0.02131 0.00089 41 O -0.00387 0.03390 -0.00940 42 O 0.07014 -0.00942 -0.01954 43 O -0.02450 0.04257 -0.03386 44 O 0.00066 -0.00707 1.40701 45 O 0.00203 -0.00069 1.34407 46 O -0.00035 0.01216 1.39280 47 Ru 0.00062 0.01788 1.69502 48 Ru -0.00356 0.10039 -2.37416 49 Ru -0.00058 0.00957 0.26058 50 Ru 0.01380 0.08717 -0.32236 51 Ru 0.00206 0.01409 0.00836 52 Ru -0.00673 0.00399 0.04459 53 Ru -0.00665 0.06108 -0.01355 54 Ru -0.00374 -0.02500 -0.02228 55 Ru -0.00089 0.00028 1.72261 56 Ru -0.00015 -0.06801 -2.35547 57 Ru -0.00262 -0.06330 0.38084 58 Ru 0.01220 0.00124 -0.31479 59 Ru 0.00344 0.01678 0.01979 60 Ru -0.01208 -0.07175 -0.03544 61 Ru -0.00010 -0.02114 1.69653 62 Ru -0.00371 -0.03132 -2.36086 63 Ru -0.00152 0.00505 0.19472 64 Ru 0.00799 -0.06410 -0.34021 65 Ru 0.00222 0.01677 -0.00913 66 Ru -0.00581 0.00811 -0.01173 67 Ru 0.00661 -0.02949 0.04808 68 O 0.04165 -0.00813 -0.11477 69 O 0.02900 0.01245 0.02461 70 O 0.03416 -0.02483 0.01218 71 Ni -0.00402 0.00634 -0.01125 72 Ni -0.00711 -0.01640 -0.01397 73 Ni -0.00480 -0.00610 -0.02776 74 H -0.00509 0.01135 -0.00199 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.194681 0.001929 20.157152 ( 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 0.006702 -0.034663 23.347280 ( 0.0000, 0.0000, 0.0000) 9 O 3.189945 -0.005788 22.736164 ( 0.0000, 0.0000, 0.0000) 10 O 1.230485 1.538549 21.431645 ( 0.0000, 0.0000, 0.0000) 11 O 5.155162 1.537579 21.429753 ( 0.0000, 0.0000, 0.0000) 12 O -0.010185 0.050375 25.779487 ( 0.0000, 0.0000, 0.0000) 13 O 4.413330 1.549871 24.670758 ( 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 3.194688 3.094026 20.168078 ( 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 -0.002219 3.074050 23.410459 ( 0.0000, 0.0000, 0.0000) 23 O 3.193357 3.098787 22.562412 ( 0.0000, 0.0000, 0.0000) 24 O 1.236980 4.644186 21.423793 ( 0.0000, 0.0000, 0.0000) 25 O 5.149604 4.644136 21.423191 ( 0.0000, 0.0000, 0.0000) 26 O -0.080446 3.159467 25.933042 ( 0.0000, 0.0000, 0.0000) 27 O 4.396947 4.704797 24.668337 ( 0.0000, 0.0000, 0.0000) 28 O 2.005227 4.689572 24.703345 ( 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 3.195074 6.203653 20.169618 ( 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 0.010406 6.210508 23.330306 ( 0.0000, 0.0000, 0.0000) 38 O 3.191563 6.203564 22.666571 ( 0.0000, 0.0000, 0.0000) 39 O 1.251392 7.759330 21.405119 ( 0.0000, 0.0000, 0.0000) 40 O 5.133088 7.758735 21.404665 ( 0.0000, 0.0000, 0.0000) 41 O 0.003502 6.255917 25.744971 ( 0.0000, 0.0000, 0.0000) 42 O 4.419429 7.748189 24.630696 ( 0.0000, 0.0000, 0.0000) 43 O 1.986418 7.748640 24.638144 ( 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 -0.004705 -0.021297 21.426475 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193326 1.503474 21.455753 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202436 0.017011 24.925254 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002527 1.491474 24.651088 ( 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 -0.004824 3.098231 21.453734 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192367 4.684574 21.443419 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005596 6.196703 21.448195 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190879 7.763009 21.466107 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205542 6.200509 25.035979 ( 0.0000, 0.0000, 0.0000) 68 O 3.215237 6.262325 26.704205 ( 0.0000, 0.0000, 0.0000) 69 O 3.210079 -0.059395 26.611642 ( 0.0000, 0.0000, 0.0000) 70 O 1.981979 1.567129 24.711906 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006796 7.742330 24.590976 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004159 4.754684 24.604259 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207434 3.163054 24.499276 ( 0.0000, 0.0000, 1.1000) 74 H 0.669074 3.196564 26.555908 ( 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 12:10:00 -3.29 +inf -524.550138 3 1 -0.0042 iter: 2 12:10:55 -2.47 -2.17 -535.505744 3 1 -0.0079 iter: 3 12:11:49 -2.67 -1.55 -523.747879 3 1 -0.0085 iter: 4 12:12:43 -3.50 -3.03 -523.739307 2 1 -0.0124 iter: 5 12:13:37 -4.06 -3.21 -523.733997 2 1 -0.0021 iter: 6 12:14:32 -4.57 -3.33 -523.732854 3 1 +0.0026 iter: 7 12:15:26 -4.95 -3.17 -523.726818 2 1 +0.0021 iter: 8 12:16:20 -5.32 -3.66 -523.726237 2 1 +0.0030 iter: 9 12:17:14 -5.61 -3.76 -523.725840 2 1 +0.0002 iter: 10 12:18:08 -5.70 -3.78 -523.726174 2 1 -0.0005 iter: 11 12:19:02 -6.37 -3.78 -523.725694 2 1 +0.0011 iter: 12 12:19:56 -6.62 -4.00 -523.725671 2 1 +0.0014 iter: 13 12:20:50 -6.60 -4.04 -523.725692 2 1 +0.0005 Converged after 13 iterations. Dipole moment: (-55.328100, -44.695708, -0.216796) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000622) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000014) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000029) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, 0.000019) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000004) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000013) 23 O ( 0.000000, 0.000000, -0.000024) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000008) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000013) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000015) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000018) 45 O ( 0.000000, 0.000000, 0.000009) 46 O ( 0.000000, 0.000000, 0.000014) 47 Ru ( 0.000000, 0.000000, -0.000027) 48 Ru ( 0.000000, 0.000000, 0.000075) 49 Ru ( 0.000000, 0.000000, -0.000016) 50 Ru ( 0.000000, 0.000000, -0.000008) 51 Ru ( 0.000000, 0.000000, 0.000015) 52 Ru ( 0.000000, 0.000000, 0.000171) 53 Ru ( 0.000000, 0.000000, 0.000023) 54 Ru ( 0.000000, 0.000000, 0.000134) 55 Ru ( 0.000000, 0.000000, 0.000026) 56 Ru ( 0.000000, 0.000000, 0.000015) 57 Ru ( 0.000000, 0.000000, 0.000006) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000024) 60 Ru ( 0.000000, 0.000000, 0.000132) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000078) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, 0.000019) 66 Ru ( 0.000000, 0.000000, 0.000017) 67 Ru ( 0.000000, 0.000000, 0.000036) 68 O ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, 0.000002) 72 Ni ( 0.000000, 0.000000, -0.000090) 73 Ni ( 0.000000, 0.000000, -0.000254) 74 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.034577 Potential: -538.688549 External: +0.000000 XC: -389.389240 Entropy (-ST): -0.431166 Local: +24.533103 -------------------------- Free energy: -523.941275 Extrapolated: -523.725692 Dipole-layer corrected work functions: 5.699046, 6.356786 eV Spin contamination: 0.000604 electrons Fermi level: -6.02792 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09858 0.26809 -6.09855 0.26806 0 341 -6.09333 0.26241 -6.09329 0.26236 0 342 -6.00404 0.12762 -6.00404 0.12761 0 343 -5.98820 0.10374 -5.98817 0.10371 1 340 -6.10383 0.27343 -6.10378 0.27338 1 341 -6.07506 0.23989 -6.07503 0.23986 1 342 -6.02181 0.15649 -6.02180 0.15648 1 343 -5.99588 0.11503 -5.99584 0.11498 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00371 0.04529 -0.35690 1 O 0.00080 -0.05449 0.50874 2 O -0.45681 -0.01480 -0.68584 3 O 0.45587 -0.01495 -0.68477 4 O 0.01408 0.02172 0.02575 5 O -0.00456 -0.01833 0.48307 6 O 0.01655 0.01827 -0.07144 7 O -0.02306 0.01740 -0.07898 8 O 0.00529 -0.00798 0.01816 9 O -0.01502 0.01566 -0.11157 10 O -0.00867 0.00745 -0.01839 11 O -0.00497 0.00456 -0.01887 12 O -0.01592 0.05235 0.03514 13 O 0.00952 0.01238 -0.01481 14 O -0.00152 -0.00382 -0.37482 15 O 0.00025 0.00947 0.53314 16 O -0.46270 0.01014 -0.68700 17 O 0.46171 0.01051 -0.68736 18 O 0.00507 0.04408 -0.03570 19 O -0.01090 -0.12622 0.40837 20 O -0.02504 -0.03613 -0.03668 21 O 0.02325 -0.03891 -0.04438 22 O 0.00555 0.00212 -0.01077 23 O 0.00674 0.01485 0.02385 24 O 0.00791 0.01021 -0.01523 25 O 0.00032 0.01749 -0.00551 26 O 0.01357 -0.01164 0.00043 27 O 0.01433 0.00316 -0.03812 28 O 0.00372 0.01280 -0.00401 29 O -0.00301 -0.06263 -0.34451 30 O 0.00051 0.05251 0.54384 31 O -0.45649 0.00461 -0.69436 32 O 0.46107 0.00378 -0.69400 33 O -0.00014 0.02020 -0.02546 34 O -0.00967 0.03259 0.59782 35 O 0.01655 -0.00279 -0.03758 36 O -0.01879 -0.00268 -0.04526 37 O 0.02248 -0.04915 -0.00579 38 O -0.00302 0.04301 0.01373 39 O -0.00062 0.00863 -0.01866 40 O 0.01006 0.00608 -0.00513 41 O 0.00172 -0.00178 -0.03220 42 O -0.02199 0.00650 -0.02037 43 O 0.01150 0.00967 -0.01875 44 O 0.00060 -0.00760 1.40625 45 O 0.00194 -0.00142 1.34545 46 O -0.00037 0.01211 1.39527 47 Ru 0.00058 0.01837 1.68756 48 Ru -0.00368 0.10086 -2.36533 49 Ru 0.00072 0.00514 0.20670 50 Ru 0.01391 0.09041 -0.31574 51 Ru -0.00368 0.00117 -0.03110 52 Ru -0.00649 0.01141 0.02317 53 Ru -0.00042 -0.00618 0.03822 54 Ru 0.02045 -0.03184 -0.08218 55 Ru -0.00087 -0.00019 1.71545 56 Ru -0.00009 -0.06677 -2.34559 57 Ru -0.00187 -0.05275 0.37492 58 Ru 0.01155 0.00084 -0.30353 59 Ru 0.00511 0.00653 -0.00630 60 Ru -0.00432 -0.11966 0.01648 61 Ru -0.00005 -0.02105 1.68958 62 Ru -0.00397 -0.03330 -2.35129 63 Ru -0.00135 0.00463 0.23517 64 Ru 0.00797 -0.06451 -0.33178 65 Ru -0.00090 0.01458 0.00878 66 Ru -0.00315 0.12535 -0.01239 67 Ru 0.01768 -0.07806 -0.08273 68 O 0.03213 0.02238 0.03669 69 O 0.02187 -0.01344 -0.02057 70 O 0.01052 0.00329 -0.00106 71 Ni 0.00687 0.02500 -0.00062 72 Ni -0.00313 -0.02539 0.02488 73 Ni -0.00269 0.00195 -0.01656 74 H -0.00079 0.01372 0.00095 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.194823 0.002917 20.156460 ( 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 0.006839 -0.034800 23.347290 ( 0.0000, 0.0000, 0.0000) 9 O 3.189298 -0.005055 22.733112 ( 0.0000, 0.0000, 0.0000) 10 O 1.230275 1.538540 21.431119 ( 0.0000, 0.0000, 0.0000) 11 O 5.155094 1.537564 21.429070 ( 0.0000, 0.0000, 0.0000) 12 O -0.010886 0.052510 25.781262 ( 0.0000, 0.0000, 0.0000) 13 O 4.413553 1.548929 24.670074 ( 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 3.194853 3.095266 20.166683 ( 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 -0.002046 3.074152 23.409795 ( 0.0000, 0.0000, 0.0000) 23 O 3.193468 3.099117 22.562336 ( 0.0000, 0.0000, 0.0000) 24 O 1.237258 4.644511 21.423529 ( 0.0000, 0.0000, 0.0000) 25 O 5.149681 4.644572 21.423074 ( 0.0000, 0.0000, 0.0000) 26 O -0.080343 3.158143 25.932990 ( 0.0000, 0.0000, 0.0000) 27 O 4.397898 4.704051 24.666272 ( 0.0000, 0.0000, 0.0000) 28 O 2.005071 4.689952 24.702408 ( 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 3.195084 6.204809 20.170022 ( 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 0.011689 6.209288 23.330239 ( 0.0000, 0.0000, 0.0000) 38 O 3.191683 6.205671 22.665723 ( 0.0000, 0.0000, 0.0000) 39 O 1.251427 7.758973 21.404670 ( 0.0000, 0.0000, 0.0000) 40 O 5.133204 7.758269 21.404821 ( 0.0000, 0.0000, 0.0000) 41 O 0.003555 6.256610 25.744267 ( 0.0000, 0.0000, 0.0000) 42 O 4.419609 7.747793 24.630059 ( 0.0000, 0.0000, 0.0000) 43 O 1.986265 7.748725 24.637040 ( 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 -0.004749 -0.021371 21.426445 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193268 1.503721 21.455191 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202444 0.016856 24.926231 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002739 1.491315 24.651723 ( 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 -0.004794 3.098312 21.453552 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192441 4.684509 21.443277 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005593 6.196780 21.448232 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190878 7.763751 21.465646 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.205832 6.200179 25.035142 ( 0.0000, 0.0000, 0.0000) 68 O 3.216528 6.263190 26.703968 ( 0.0000, 0.0000, 0.0000) 69 O 3.210964 -0.059909 26.611560 ( 0.0000, 0.0000, 0.0000) 70 O 1.982499 1.566611 24.712430 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006827 7.742318 24.591026 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004140 4.754803 24.603655 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207491 3.162503 24.498109 ( 0.0000, 0.0000, 1.1000) 74 H 0.668824 3.197431 26.555824 ( 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 12:23:18 -3.65 +inf -524.081808 3 1 +0.0005 iter: 2 12:24:12 -2.75 -2.33 -528.795343 3 1 +0.0002 iter: 3 12:25:07 -3.11 -1.78 -524.074246 3 1 +0.0002 iter: 4 12:26:01 -3.18 -2.37 -523.729585 2 1 +0.0001 iter: 5 12:26:55 -4.00 -3.46 -523.727492 2 1 -0.0000 iter: 6 12:27:49 -4.62 -3.68 -523.726188 2 1 +0.0000 iter: 7 12:28:44 -4.77 -3.85 -523.726831 2 1 +0.0001 iter: 8 12:29:38 -5.76 -3.45 -523.725235 2 1 +0.0001 iter: 9 12:30:32 -6.07 -4.05 -523.725207 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-55.392552, -44.892537, -0.215777) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000145) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000010) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000038) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000008) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000026) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000012) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, 0.000113) 53 Ru ( 0.000000, 0.000000, -0.000010) 54 Ru ( 0.000000, 0.000000, 0.000162) 55 Ru ( 0.000000, 0.000000, 0.000013) 56 Ru ( 0.000000, 0.000000, 0.000011) 57 Ru ( 0.000000, 0.000000, -0.000011) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000018) 60 Ru ( 0.000000, 0.000000, 0.000061) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000004) 65 Ru ( 0.000000, 0.000000, 0.000018) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000006) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000075) 72 Ni ( 0.000000, 0.000000, -0.000032) 73 Ni ( 0.000000, 0.000000, -0.000098) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.820427 Potential: -538.464349 External: +0.000000 XC: -389.392947 Entropy (-ST): -0.431907 Local: +24.527617 -------------------------- Free energy: -523.941160 Extrapolated: -523.725207 Dipole-layer corrected work functions: 5.698035, 6.352684 eV Spin contamination: 0.000459 electrons Fermi level: -6.02536 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09609 0.26816 -6.09608 0.26816 0 341 -6.09077 0.26240 -6.09076 0.26240 0 342 -6.00180 0.12812 -6.00181 0.12813 0 343 -5.98615 0.10447 -5.98613 0.10445 1 340 -6.10117 0.27333 -6.10118 0.27334 1 341 -6.07238 0.23972 -6.07236 0.23970 1 342 -6.01887 0.15586 -6.01887 0.15586 1 343 -5.99321 0.11485 -5.99321 0.11486 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00352 0.04638 -0.36380 1 O 0.00066 -0.05571 0.49654 2 O -0.45929 -0.01488 -0.68958 3 O 0.45839 -0.01502 -0.68856 4 O 0.01928 -0.00126 0.08405 5 O -0.00471 -0.01745 0.49095 6 O 0.01634 0.01811 -0.07455 7 O -0.02277 0.01692 -0.08126 8 O 0.00671 0.00015 0.05448 9 O -0.01428 0.00063 -0.16683 10 O -0.01244 0.00924 -0.02204 11 O -0.00365 0.00292 -0.01802 12 O -0.01576 0.08479 0.06551 13 O 0.00658 0.04611 0.00400 14 O -0.00224 -0.00460 -0.38208 15 O 0.00025 0.00903 0.51794 16 O -0.46518 0.01024 -0.69060 17 O 0.46417 0.01064 -0.69089 18 O 0.00656 0.08245 -0.02582 19 O -0.01094 -0.12537 0.40545 20 O -0.02501 -0.03503 -0.04362 21 O 0.02341 -0.03770 -0.05107 22 O 0.00472 -0.00672 -0.00363 23 O 0.00729 0.03838 0.02671 24 O 0.00757 0.00283 -0.02956 25 O -0.00142 0.01349 -0.01565 26 O 0.00382 -0.00671 0.00442 27 O 0.01157 0.02427 -0.04295 28 O -0.00394 0.03018 -0.01243 29 O -0.00292 -0.06248 -0.35015 30 O 0.00048 0.05340 0.52674 31 O -0.45958 0.00446 -0.69822 32 O 0.46429 0.00360 -0.69779 33 O -0.00034 0.02279 -0.10156 34 O -0.00957 0.03438 0.58582 35 O 0.01600 -0.00268 -0.04292 36 O -0.01852 -0.00228 -0.04958 37 O 0.02218 -0.07711 -0.04323 38 O -0.00879 0.03225 -0.01977 39 O -0.00998 0.01811 -0.02043 40 O 0.02363 0.01466 -0.00723 41 O 0.00120 -0.00349 -0.03482 42 O -0.04288 0.01459 -0.02046 43 O -0.00070 -0.00219 -0.01270 44 O 0.00053 -0.00838 1.42905 45 O 0.00194 -0.00177 1.36847 46 O -0.00041 0.01178 1.41668 47 Ru 0.00050 0.01842 1.68985 48 Ru -0.00362 0.10051 -2.37357 49 Ru 0.00118 0.00849 0.20283 50 Ru 0.01408 0.08757 -0.32525 51 Ru -0.00064 0.00349 -0.02894 52 Ru -0.00581 0.01051 0.00960 53 Ru 0.00717 -0.00982 -0.01081 54 Ru 0.01516 -0.01666 -0.07935 55 Ru -0.00080 -0.00026 1.71658 56 Ru -0.00003 -0.06748 -2.35400 57 Ru -0.00144 -0.04879 0.37091 58 Ru 0.01154 0.00410 -0.31476 59 Ru 0.00381 0.00267 0.00006 60 Ru -0.00552 -0.06339 0.00184 61 Ru -0.00008 -0.02090 1.69205 62 Ru -0.00399 -0.03178 -2.35771 63 Ru -0.00177 0.00864 0.23607 64 Ru 0.00893 -0.06465 -0.34346 65 Ru 0.00302 0.00278 0.00963 66 Ru -0.00692 0.10500 -0.01286 67 Ru 0.01609 -0.06961 -0.08616 68 O 0.03415 0.03712 0.03393 69 O 0.02186 -0.02187 -0.00100 70 O 0.01259 0.01522 -0.00888 71 Ni 0.00731 0.02673 -0.00401 72 Ni -0.00174 -0.02830 0.01735 73 Ni 0.00111 0.00226 -0.01213 74 H 0.00820 0.00128 0.00935 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196451 0.017244 20.145842 ( 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 0.008874 -0.035858 23.343371 ( 0.0000, 0.0000, 0.0000) 9 O 3.180944 0.006093 22.695617 ( 0.0000, 0.0000, 0.0000) 10 O 1.227751 1.538747 21.424050 ( 0.0000, 0.0000, 0.0000) 11 O 5.153751 1.537885 21.419486 ( 0.0000, 0.0000, 0.0000) 12 O -0.020570 0.078027 25.801239 ( 0.0000, 0.0000, 0.0000) 13 O 4.416618 1.535764 24.657928 ( 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 3.196757 3.110306 20.149195 ( 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 0.000634 3.075630 23.400616 ( 0.0000, 0.0000, 0.0000) 23 O 3.194588 3.103283 22.563009 ( 0.0000, 0.0000, 0.0000) 24 O 1.241114 4.649928 21.422533 ( 0.0000, 0.0000, 0.0000) 25 O 5.150458 4.651452 21.423790 ( 0.0000, 0.0000, 0.0000) 26 O -0.080365 3.141025 25.930591 ( 0.0000, 0.0000, 0.0000) 27 O 4.410304 4.693256 24.640078 ( 0.0000, 0.0000, 0.0000) 28 O 2.003534 4.692931 24.691966 ( 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 3.195206 6.218834 20.181609 ( 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 0.030026 6.195469 23.331232 ( 0.0000, 0.0000, 0.0000) 38 O 3.193852 6.233678 22.663990 ( 0.0000, 0.0000, 0.0000) 39 O 1.253021 7.753948 21.398716 ( 0.0000, 0.0000, 0.0000) 40 O 5.133622 7.751851 21.406748 ( 0.0000, 0.0000, 0.0000) 41 O 0.005160 6.265119 25.733947 ( 0.0000, 0.0000, 0.0000) 42 O 4.422060 7.743111 24.621080 ( 0.0000, 0.0000, 0.0000) 43 O 1.987204 7.751704 24.622444 ( 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 -0.005720 -0.022622 21.424407 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192365 1.508114 21.448577 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202786 0.013490 24.942701 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006395 1.488877 24.660440 ( 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 -0.004620 3.099463 21.449875 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193851 4.683632 21.446708 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005953 6.198322 21.449313 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191369 7.773805 21.461649 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209942 6.195454 25.021170 ( 0.0000, 0.0000, 0.0000) 68 O 3.232890 6.271392 26.699373 ( 0.0000, 0.0000, 0.0000) 69 O 3.223311 -0.064221 26.608317 ( 0.0000, 0.0000, 0.0000) 70 O 1.988758 1.559860 24.719952 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007909 7.742051 24.590895 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003888 4.756352 24.595899 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207970 3.155037 24.484642 ( 0.0000, 0.0000, 1.1000) 74 H 0.663619 3.212276 26.552968 ( 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 12:33:00 -1.68 +inf -523.890404 3 1 -0.0000 iter: 2 12:33:54 -2.54 -2.51 -524.306876 4 1 -0.0000 iter: 3 12:34:49 -3.19 -2.21 -523.725371 3 1 -0.0002 iter: 4 12:35:43 -3.67 -2.75 -523.704249 3 1 -0.0003 iter: 5 12:36:37 -3.95 -2.82 -523.689401 2 1 +0.0000 iter: 6 12:37:31 -4.07 -2.93 -523.690255 3 1 -0.0000 iter: 7 12:38:25 -4.72 -2.89 -523.685797 2 1 -0.0001 iter: 8 12:39:20 -4.81 -2.94 -523.678218 2 1 -0.0002 iter: 9 12:40:14 -4.69 -3.11 -523.676163 2 1 +0.0000 iter: 10 12:41:08 -4.65 -3.13 -523.673627 2 1 +0.0002 iter: 11 12:42:02 -4.47 -3.23 -523.675499 2 1 +0.0001 iter: 12 12:42:56 -4.68 -3.12 -523.671581 2 1 +0.0002 iter: 13 12:43:50 -4.76 -3.37 -523.671004 2 1 +0.0003 iter: 14 12:44:44 -4.69 -3.41 -523.670546 2 1 +0.0004 iter: 15 12:45:38 -4.90 -3.57 -523.670996 2 1 +0.0004 iter: 16 12:46:33 -5.13 -3.40 -523.670930 2 1 +0.0004 iter: 17 12:47:27 -5.22 -3.51 -523.670194 2 1 +0.0004 iter: 18 12:48:21 -5.40 -3.66 -523.670225 2 1 +0.0003 iter: 19 12:49:15 -5.71 -3.66 -523.670135 2 1 +0.0002 iter: 20 12:50:09 -6.07 -3.60 -523.670070 2 1 +0.0002 iter: 21 12:51:03 -6.35 -3.71 -523.669971 2 1 +0.0002 iter: 22 12:51:57 -6.16 -3.71 -523.669914 2 1 +0.0002 iter: 23 12:52:52 -6.23 -3.77 -523.669788 2 1 +0.0001 iter: 24 12:53:46 -6.32 -3.76 -523.669869 2 1 +0.0001 iter: 25 12:54:40 -6.04 -3.77 -523.669635 2 1 +0.0000 iter: 26 12:55:34 -5.82 -3.90 -523.669625 2 1 +0.0001 iter: 27 12:56:28 -5.85 -3.90 -523.669447 2 1 +0.0001 iter: 28 12:57:22 -5.97 -3.98 -523.669527 2 1 +0.0001 iter: 29 12:58:16 -6.07 -4.01 -523.669436 2 1 +0.0000 Converged after 29 iterations. Dipole moment: (-56.242958, -47.529636, -0.200767) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000076) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000006) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000016) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000013) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000009) 50 Ru ( 0.000000, 0.000000, 0.000006) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000077) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, 0.000067) 55 Ru ( 0.000000, 0.000000, 0.000011) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, -0.000010) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000016) 60 Ru ( 0.000000, 0.000000, 0.000023) 61 Ru ( 0.000000, 0.000000, -0.000012) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, 0.000006) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000035) 72 Ni ( 0.000000, 0.000000, 0.000017) 73 Ni ( 0.000000, 0.000000, -0.000065) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +383.803141 Potential: -541.814374 External: +0.000000 XC: -389.964456 Entropy (-ST): -0.432277 Local: +24.522391 -------------------------- Free energy: -523.885575 Extrapolated: -523.669436 Dipole-layer corrected work functions: 5.698635, 6.307743 eV Spin contamination: 0.000245 electrons Fermi level: -6.00319 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.07432 0.26858 -6.07431 0.26858 0 341 -6.06640 0.25992 -6.06640 0.25992 0 342 -5.98534 0.13724 -5.98535 0.13724 0 343 -5.96703 0.10891 -5.96703 0.10889 1 340 -6.07676 0.27109 -6.07676 0.27109 1 341 -6.05241 0.24266 -6.05240 0.24265 1 342 -5.99607 0.15482 -5.99607 0.15482 1 343 -5.96992 0.11317 -5.96991 0.11317 Gap: 0.056 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00446 0.04733 -0.36257 1 O -0.00028 -0.06054 0.48024 2 O -0.45490 -0.01348 -0.68881 3 O 0.45421 -0.01376 -0.68832 4 O -0.01650 -0.15907 0.19576 5 O -0.01109 -0.02797 0.48475 6 O 0.02818 0.02548 -0.07528 7 O -0.03298 0.02396 -0.07873 8 O 0.00665 0.03206 0.13862 9 O 0.06189 -0.07961 0.49874 10 O 0.04107 -0.00238 -0.00088 11 O 0.00369 0.00844 0.06788 12 O 0.04142 -0.28681 -0.06838 13 O -0.09718 0.10236 0.11007 14 O -0.00198 -0.00210 -0.37644 15 O -0.00039 0.00482 0.52287 16 O -0.46333 0.00898 -0.68916 17 O 0.46163 0.00957 -0.68869 18 O -0.00846 -0.11095 0.39318 19 O -0.01159 -0.11899 0.38011 20 O -0.02004 -0.00938 -0.04763 21 O 0.02058 -0.01096 -0.05582 22 O 0.01428 -0.14960 0.15263 23 O -0.01095 -0.11458 -0.09792 24 O -0.05315 -0.10861 -0.01660 25 O -0.01676 -0.11168 -0.00158 26 O -0.14294 0.26733 -0.05980 27 O -0.27464 0.20525 0.05417 28 O 0.07686 -0.05378 0.00689 29 O -0.00439 -0.05969 -0.34549 30 O -0.00015 0.06080 0.53210 31 O -0.45752 0.00312 -0.69562 32 O 0.46400 0.00212 -0.69444 33 O 0.00660 -0.27733 -0.29795 34 O -0.00895 0.04504 0.57726 35 O 0.01246 -0.00683 -0.03999 36 O -0.01481 -0.00480 -0.04692 37 O -0.02965 0.26379 -0.16821 38 O -0.02587 -0.49112 0.04218 39 O -0.03953 0.17561 0.01059 40 O 0.02801 0.18134 -0.02883 41 O 0.01495 -0.13156 0.06745 42 O -0.09017 0.18321 0.01890 43 O 0.03687 0.02877 0.13320 44 O 0.00011 -0.02090 1.41392 45 O 0.00231 -0.00376 1.34839 46 O -0.00058 0.00879 1.39828 47 Ru 0.00040 0.02099 1.69279 48 Ru -0.00389 0.09972 -2.38477 49 Ru 0.00538 0.05225 0.13333 50 Ru 0.01410 0.09065 -0.32637 51 Ru 0.02482 0.02190 -0.03314 52 Ru -0.01931 0.19083 -0.15990 53 Ru 0.08877 -0.11569 -0.82030 54 Ru 0.04904 0.10718 -0.24682 55 Ru -0.00072 -0.00156 1.71802 56 Ru 0.00054 -0.07031 -2.35696 57 Ru 0.00302 0.00287 0.28383 58 Ru 0.00925 0.00065 -0.31725 59 Ru 0.00090 0.07989 0.00143 60 Ru -0.01003 0.38916 -0.09019 61 Ru 0.00023 -0.02093 1.69858 62 Ru -0.00524 -0.02523 -2.35163 63 Ru -0.00518 0.02123 0.33377 64 Ru 0.01492 -0.07384 -0.34142 65 Ru 0.04489 -0.12348 0.01126 66 Ru -0.03373 0.09053 -0.14559 67 Ru 0.07494 -0.05527 0.15698 68 O -0.06928 -0.07231 -0.38698 69 O -0.05013 -0.01310 0.79795 70 O -0.02177 0.02071 -0.00976 71 Ni 0.00235 0.07081 -0.02630 72 Ni 0.00621 -0.16165 0.05344 73 Ni 0.04104 0.03895 0.08992 74 H 0.11010 -0.07930 0.07954 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195408 0.004601 20.157479 ( 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 0.007274 -0.034762 23.347615 ( 0.0000, 0.0000, 0.0000) 9 O 3.188161 -0.003555 22.726073 ( 0.0000, 0.0000, 0.0000) 10 O 1.229686 1.538839 21.429802 ( 0.0000, 0.0000, 0.0000) 11 O 5.154865 1.537791 21.427651 ( 0.0000, 0.0000, 0.0000) 12 O -0.012378 0.057080 25.784789 ( 0.0000, 0.0000, 0.0000) 13 O 4.413772 1.548854 24.668586 ( 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 3.195174 3.098577 20.164978 ( 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 -0.001603 3.073883 23.408773 ( 0.0000, 0.0000, 0.0000) 23 O 3.193697 3.100532 22.563563 ( 0.0000, 0.0000, 0.0000) 24 O 1.237770 4.645113 21.423048 ( 0.0000, 0.0000, 0.0000) 25 O 5.149722 4.645554 21.423137 ( 0.0000, 0.0000, 0.0000) 26 O -0.080521 3.155953 25.932840 ( 0.0000, 0.0000, 0.0000) 27 O 4.399691 4.703086 24.662319 ( 0.0000, 0.0000, 0.0000) 28 O 2.004524 4.690320 24.700989 ( 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 3.195109 6.206251 20.169517 ( 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 0.014322 6.206301 23.329447 ( 0.0000, 0.0000, 0.0000) 38 O 3.191757 6.208817 22.666098 ( 0.0000, 0.0000, 0.0000) 39 O 1.251381 7.758894 21.403597 ( 0.0000, 0.0000, 0.0000) 40 O 5.133747 7.757945 21.404842 ( 0.0000, 0.0000, 0.0000) 41 O 0.003936 6.257506 25.742021 ( 0.0000, 0.0000, 0.0000) 42 O 4.419181 7.747926 24.628518 ( 0.0000, 0.0000, 0.0000) 43 O 1.986537 7.749198 24.635437 ( 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 -0.004862 -0.021143 21.425309 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192997 1.504709 21.454721 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202831 0.016651 24.926877 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003435 1.490989 24.651664 ( 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 -0.004837 3.098929 21.453067 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192475 4.685090 21.444028 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005537 6.197053 21.448522 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190778 7.765494 21.465270 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206622 6.199082 25.032666 ( 0.0000, 0.0000, 0.0000) 68 O 3.218959 6.264327 26.702553 ( 0.0000, 0.0000, 0.0000) 69 O 3.212898 -0.060316 26.612555 ( 0.0000, 0.0000, 0.0000) 70 O 1.983571 1.566458 24.713024 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007180 7.742701 24.590553 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004077 4.754090 24.602809 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207582 3.161664 24.496955 ( 0.0000, 0.0000, 1.1000) 74 H 0.668305 3.199433 26.555611 ( 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 13:00:45 -1.78 +inf -523.883302 3 1 -0.0001 iter: 2 13:01:39 -2.67 -2.53 -524.116351 3 1 -0.0001 iter: 3 13:02:33 -3.15 -2.34 -523.885453 3 1 -0.0001 iter: 4 13:03:27 -3.64 -2.49 -523.757500 3 1 -0.0002 iter: 5 13:04:21 -3.97 -2.89 -523.744910 2 1 -0.0003 iter: 6 13:05:16 -4.09 -2.93 -523.735502 2 1 -0.0002 iter: 7 13:06:10 -4.41 -3.08 -523.732701 2 1 -0.0003 iter: 8 13:07:04 -4.73 -3.09 -523.732888 2 1 +0.0000 iter: 9 13:07:58 -4.96 -3.09 -523.729130 2 1 +0.0000 iter: 10 13:08:52 -4.95 -3.21 -523.728536 2 1 +0.0000 iter: 11 13:09:47 -4.90 -3.22 -523.726916 2 1 -0.0001 iter: 12 13:10:41 -4.91 -3.33 -523.727809 2 1 -0.0000 iter: 13 13:11:35 -4.97 -3.26 -523.725983 2 1 -0.0001 iter: 14 13:12:29 -4.96 -3.42 -523.726227 2 1 +0.0001 iter: 15 13:13:24 -4.84 -3.43 -523.725646 2 1 -0.0001 iter: 16 13:14:18 -4.93 -3.58 -523.726270 2 1 +0.0002 iter: 17 13:15:12 -5.20 -3.50 -523.725696 2 1 -0.0000 iter: 18 13:16:06 -5.37 -3.60 -523.725810 2 1 +0.0003 iter: 19 13:17:01 -5.56 -3.63 -523.725668 2 1 +0.0001 iter: 20 13:17:55 -5.74 -3.67 -523.725769 2 1 +0.0005 iter: 21 13:18:49 -6.06 -3.66 -523.725590 2 1 +0.0003 iter: 22 13:19:43 -6.27 -3.68 -523.725618 2 1 +0.0007 iter: 23 13:20:38 -6.24 -3.71 -523.725471 2 1 +0.0005 iter: 24 13:21:32 -6.33 -3.75 -523.725467 2 1 +0.0010 iter: 25 13:22:26 -6.23 -3.76 -523.725284 1 1 +0.0010 iter: 26 13:23:20 -6.29 -3.79 -523.725259 2 1 +0.0015 iter: 27 13:24:14 -6.07 -3.85 -523.725069 2 1 +0.0015 iter: 28 13:25:09 -5.90 -3.87 -523.725013 2 1 +0.0020 iter: 29 13:26:03 -5.93 -3.98 -523.724878 2 1 +0.0021 iter: 30 13:26:57 -5.95 -3.92 -523.724868 2 1 +0.0028 iter: 31 13:27:51 -6.06 -4.08 -523.724773 2 1 +0.0028 Converged after 31 iterations. Dipole moment: (-55.538033, -45.392338, -0.215287) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001799) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000012) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, 0.000016) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000056) 13 O ( 0.000000, 0.000000, 0.000048) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000009) 23 O ( 0.000000, 0.000000, 0.000031) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000016) 27 O ( 0.000000, 0.000000, 0.000026) 28 O ( 0.000000, 0.000000, 0.000030) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000008) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000017) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, -0.000017) 48 Ru ( 0.000000, 0.000000, 0.000026) 49 Ru ( 0.000000, 0.000000, -0.000009) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, -0.000047) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000275) 55 Ru ( 0.000000, 0.000000, 0.000021) 56 Ru ( 0.000000, 0.000000, -0.000084) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, -0.000029) 60 Ru ( 0.000000, 0.000000, -0.000049) 61 Ru ( 0.000000, 0.000000, -0.000020) 62 Ru ( 0.000000, 0.000000, 0.000051) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, -0.000025) 67 Ru ( 0.000000, 0.000000, 0.000054) 68 O ( 0.000000, 0.000000, -0.000009) 69 O ( 0.000000, 0.000000, -0.000022) 70 O ( 0.000000, 0.000000, 0.000047) 71 Ni ( 0.000000, 0.000000, -0.000070) 72 Ni ( 0.000000, 0.000000, 0.000199) 73 Ni ( 0.000000, 0.000000, 0.001186) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.720329 Potential: -538.364717 External: +0.000000 XC: -389.403909 Entropy (-ST): -0.431963 Local: +24.539506 -------------------------- Free energy: -523.940754 Extrapolated: -523.724773 Dipole-layer corrected work functions: 5.699719, 6.352881 eV Spin contamination: 0.000619 electrons Fermi level: -6.02630 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09689 0.26802 -6.09686 0.26798 0 341 -6.09094 0.26154 -6.09092 0.26152 0 342 -6.00402 0.13014 -6.00397 0.13006 0 343 -5.98734 0.10483 -5.98732 0.10481 1 340 -6.10091 0.27214 -6.10089 0.27211 1 341 -6.07469 0.24156 -6.07410 0.24078 1 342 -6.01953 0.15539 -6.01942 0.15522 1 343 -5.99382 0.11436 -5.99379 0.11431 Gap: 0.055 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00394 0.04735 -0.36210 1 O 0.00031 -0.05381 0.50830 2 O -0.45623 -0.01457 -0.68604 3 O 0.45525 -0.01483 -0.68508 4 O 0.01191 -0.02006 0.00645 5 O -0.00673 -0.02625 0.48216 6 O 0.01522 0.01918 -0.08620 7 O -0.02191 0.01895 -0.09063 8 O 0.00852 -0.01668 0.04086 9 O 0.00425 0.00007 -0.03846 10 O 0.00561 0.03368 -0.01776 11 O -0.01468 0.02219 -0.01059 12 O -0.00163 0.00121 -0.02066 13 O 0.00603 0.02478 -0.02211 14 O -0.00148 -0.00284 -0.37906 15 O 0.00003 0.00745 0.53427 16 O -0.46211 0.01023 -0.68822 17 O 0.46101 0.01056 -0.68853 18 O 0.00021 0.03653 0.03822 19 O -0.00965 -0.11589 0.40508 20 O -0.02143 -0.02732 -0.04832 21 O 0.02003 -0.03184 -0.05527 22 O 0.01551 -0.01487 0.01475 23 O -0.00382 0.00974 -0.05898 24 O 0.01372 -0.01001 -0.03087 25 O -0.01245 0.00448 -0.01571 26 O 0.00878 0.05156 0.00256 27 O -0.04476 0.02018 0.00778 28 O 0.06397 -0.01383 0.02949 29 O -0.00352 -0.06368 -0.34868 30 O 0.00043 0.05439 0.53453 31 O -0.45611 0.00401 -0.69596 32 O 0.46114 0.00314 -0.69525 33 O 0.00303 0.01376 -0.06199 34 O -0.00923 0.03526 0.58617 35 O 0.01656 -0.00289 -0.03921 36 O -0.01807 -0.00114 -0.04718 37 O 0.01003 0.00398 -0.02964 38 O -0.00009 -0.01240 0.02950 39 O -0.02024 0.02629 -0.02493 40 O 0.01723 0.02528 -0.00712 41 O -0.00416 -0.02611 0.01321 42 O -0.01700 0.04220 -0.01642 43 O 0.00985 0.05136 0.01396 44 O 0.00021 -0.01090 1.40286 45 O 0.00219 -0.00239 1.34290 46 O -0.00054 0.01270 1.39264 47 Ru 0.00055 0.01938 1.69559 48 Ru -0.00349 0.10167 -2.37228 49 Ru 0.00374 0.01097 0.19942 50 Ru 0.01481 0.08986 -0.33658 51 Ru -0.00393 -0.00082 -0.00585 52 Ru -0.00578 0.10315 -0.01711 53 Ru 0.00013 -0.04297 0.00416 54 Ru 0.02218 0.00973 -0.09789 55 Ru -0.00089 -0.00046 1.72311 56 Ru 0.00024 -0.06866 -2.35559 57 Ru -0.00208 -0.04049 0.34342 58 Ru 0.01119 0.00392 -0.31602 59 Ru 0.00612 -0.00571 -0.01341 60 Ru -0.00335 -0.03489 -0.02673 61 Ru -0.00010 -0.02132 1.69670 62 Ru -0.00399 -0.03177 -2.36072 63 Ru -0.00035 0.00756 0.23759 64 Ru 0.00823 -0.06769 -0.34150 65 Ru 0.00173 -0.00196 -0.01811 66 Ru 0.00248 0.05396 -0.06120 67 Ru 0.01639 -0.07892 -0.01881 68 O 0.02494 -0.00373 -0.02605 69 O 0.01080 -0.03014 -0.02899 70 O -0.01694 -0.00575 -0.03408 71 Ni 0.00284 0.03401 0.00342 72 Ni -0.00120 -0.04490 0.04091 73 Ni 0.00304 0.03136 0.00680 74 H 0.01634 0.00032 0.01351 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195575 0.004033 20.158009 ( 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 0.007393 -0.034812 23.347995 ( 0.0000, 0.0000, 0.0000) 9 O 3.188440 -0.003698 22.726119 ( 0.0000, 0.0000, 0.0000) 10 O 1.229770 1.539385 21.429666 ( 0.0000, 0.0000, 0.0000) 11 O 5.154665 1.538164 21.427643 ( 0.0000, 0.0000, 0.0000) 12 O -0.012228 0.056795 25.783955 ( 0.0000, 0.0000, 0.0000) 13 O 4.413781 1.549819 24.668394 ( 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 3.195129 3.098889 20.166038 ( 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 -0.001414 3.073596 23.409095 ( 0.0000, 0.0000, 0.0000) 23 O 3.193588 3.100800 22.563146 ( 0.0000, 0.0000, 0.0000) 24 O 1.237902 4.644920 21.422813 ( 0.0000, 0.0000, 0.0000) 25 O 5.149514 4.645574 21.423105 ( 0.0000, 0.0000, 0.0000) 26 O -0.080346 3.156967 25.933021 ( 0.0000, 0.0000, 0.0000) 27 O 4.399044 4.703541 24.663132 ( 0.0000, 0.0000, 0.0000) 28 O 2.005257 4.689886 24.701865 ( 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 3.195150 6.206055 20.168744 ( 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 0.014080 6.206459 23.329097 ( 0.0000, 0.0000, 0.0000) 38 O 3.191686 6.208041 22.667279 ( 0.0000, 0.0000, 0.0000) 39 O 1.251083 7.759316 21.403361 ( 0.0000, 0.0000, 0.0000) 40 O 5.133994 7.758370 21.404662 ( 0.0000, 0.0000, 0.0000) 41 O 0.003939 6.256883 25.742169 ( 0.0000, 0.0000, 0.0000) 42 O 4.418866 7.748650 24.628453 ( 0.0000, 0.0000, 0.0000) 43 O 1.986859 7.749973 24.636101 ( 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 -0.004917 -0.021006 21.425163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192952 1.505987 21.454729 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202867 0.016161 24.927004 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003631 1.491267 24.650608 ( 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 -0.004829 3.098888 21.452864 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192429 4.685419 21.443960 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005527 6.197110 21.448247 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190847 7.765105 21.464904 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206663 6.198682 25.032924 ( 0.0000, 0.0000, 0.0000) 68 O 3.218869 6.263866 26.701965 ( 0.0000, 0.0000, 0.0000) 69 O 3.212851 -0.060278 26.611937 ( 0.0000, 0.0000, 0.0000) 70 O 1.983206 1.566772 24.712358 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007269 7.743018 24.590492 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004073 4.753499 24.603424 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207590 3.162260 24.497756 ( 0.0000, 0.0000, 1.1000) 74 H 0.668494 3.199282 26.555741 ( 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 13:30:20 -3.37 +inf -525.034344 3 1 +0.0022 iter: 2 13:31:14 -2.30 -2.08 -542.064632 3 1 +0.0016 iter: 3 13:32:08 -2.49 -1.47 -523.776072 3 1 +0.0040 iter: 4 13:33:02 -3.50 -2.91 -523.747398 2 1 +0.0047 iter: 5 13:33:56 -3.89 -3.13 -523.738558 2 1 +0.0072 iter: 6 13:34:50 -4.48 -3.19 -523.729175 3 1 +0.0009 iter: 7 13:35:45 -4.86 -3.38 -523.727326 2 1 -0.0005 iter: 8 13:36:39 -5.17 -3.69 -523.726081 2 1 -0.0004 iter: 9 13:37:33 -5.42 -3.76 -523.725906 2 1 -0.0007 iter: 10 13:38:27 -6.00 -3.90 -523.725970 2 1 -0.0010 iter: 11 13:39:21 -6.16 -3.81 -523.726053 2 1 -0.0010 iter: 12 13:40:15 -6.64 -3.95 -523.725969 2 1 -0.0015 iter: 13 13:41:09 -6.61 -4.06 -523.726003 2 1 -0.0012 Converged after 13 iterations. Dipole moment: (-55.569077, -45.297025, -0.215559) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000787) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000008) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000004) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000010) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000033) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000010) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, -0.000007) 45 O ( 0.000000, 0.000000, -0.000042) 46 O ( 0.000000, 0.000000, -0.000023) 47 Ru ( 0.000000, 0.000000, -0.000022) 48 Ru ( 0.000000, 0.000000, -0.000104) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000011) 52 Ru ( 0.000000, 0.000000, -0.000059) 53 Ru ( 0.000000, 0.000000, -0.000020) 54 Ru ( 0.000000, 0.000000, 0.000126) 55 Ru ( 0.000000, 0.000000, 0.000012) 56 Ru ( 0.000000, 0.000000, -0.000222) 57 Ru ( 0.000000, 0.000000, 0.000016) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, -0.000017) 60 Ru ( 0.000000, 0.000000, -0.000061) 61 Ru ( 0.000000, 0.000000, -0.000008) 62 Ru ( 0.000000, 0.000000, 0.000040) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000016) 66 Ru ( 0.000000, 0.000000, 0.000005) 67 Ru ( 0.000000, 0.000000, -0.000032) 68 O ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000006) 71 Ni ( 0.000000, 0.000000, -0.000101) 72 Ni ( 0.000000, 0.000000, -0.000038) 73 Ni ( 0.000000, 0.000000, -0.000100) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.770352 Potential: -539.316087 External: +0.000000 XC: -389.488019 Entropy (-ST): -0.431267 Local: +24.523385 -------------------------- Free energy: -523.941636 Extrapolated: -523.726003 Dipole-layer corrected work functions: 5.698807, 6.352794 eV Spin contamination: 0.000361 electrons Fermi level: -6.02580 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09633 0.26795 -6.09640 0.26802 0 341 -6.09089 0.26205 -6.09096 0.26212 0 342 -6.00223 0.12809 -6.00225 0.12813 0 343 -5.98643 0.10424 -5.98645 0.10427 1 340 -6.10155 0.27326 -6.10165 0.27336 1 341 -6.07305 0.24004 -6.07315 0.24017 1 342 -6.01968 0.15648 -6.01971 0.15653 1 343 -5.99369 0.11492 -5.99376 0.11502 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00388 0.04675 -0.35625 1 O 0.00015 -0.05664 0.50871 2 O -0.45706 -0.01447 -0.68638 3 O 0.45613 -0.01458 -0.68539 4 O 0.00527 -0.07649 0.08190 5 O -0.00508 -0.01430 0.48868 6 O 0.01409 0.01899 -0.06085 7 O -0.02011 0.01713 -0.06661 8 O 0.00043 0.01812 0.05301 9 O 0.01568 -0.02720 0.11323 10 O 0.00995 0.01645 -0.00383 11 O -0.00750 0.01430 0.00831 12 O 0.00478 -0.07791 -0.05587 13 O -0.00186 0.08523 0.02367 14 O -0.00167 -0.00390 -0.37337 15 O 0.00008 0.00888 0.53864 16 O -0.46283 0.01011 -0.68747 17 O 0.46174 0.01048 -0.68769 18 O -0.00181 -0.02173 0.09498 19 O -0.01288 -0.12373 0.40831 20 O -0.02293 -0.03284 -0.04185 21 O 0.02164 -0.03494 -0.04972 22 O 0.00530 -0.04294 0.05956 23 O -0.00091 -0.00978 -0.04972 24 O -0.00428 -0.01354 -0.01376 25 O -0.01124 -0.01190 -0.00421 26 O -0.00933 0.12097 -0.03030 27 O -0.10074 0.05072 0.03069 28 O 0.06082 -0.04029 0.03251 29 O -0.00350 -0.06119 -0.34287 30 O 0.00013 0.05504 0.53508 31 O -0.45679 0.00407 -0.69422 32 O 0.46173 0.00317 -0.69377 33 O 0.00114 -0.04975 -0.10280 34 O -0.00968 0.03626 0.59591 35 O 0.01536 0.00022 -0.03910 36 O -0.01771 0.00122 -0.04505 37 O 0.00865 0.04524 -0.02693 38 O -0.02136 -0.11585 0.02739 39 O -0.01120 0.04582 -0.00355 40 O 0.00460 0.04582 -0.00871 41 O 0.00401 -0.07499 -0.00318 42 O -0.04650 0.08142 -0.00015 43 O 0.02821 0.03359 0.01797 44 O 0.00045 -0.00912 1.40850 45 O 0.00195 -0.00323 1.34769 46 O -0.00051 0.01183 1.39812 47 Ru 0.00055 0.01838 1.68685 48 Ru -0.00340 0.10149 -2.36374 49 Ru 0.00303 0.01028 0.21203 50 Ru 0.01393 0.09128 -0.31378 51 Ru 0.00110 0.00124 -0.01056 52 Ru -0.00665 0.05086 -0.02620 53 Ru 0.00789 -0.02530 -0.00386 54 Ru 0.02084 -0.01232 -0.04026 55 Ru -0.00094 0.00014 1.71426 56 Ru 0.00021 -0.06963 -2.34394 57 Ru -0.00062 -0.03833 0.36056 58 Ru 0.01136 0.00123 -0.30445 59 Ru 0.00130 0.01504 -0.01460 60 Ru -0.00028 -0.00160 0.00110 61 Ru 0.00006 -0.02103 1.68943 62 Ru -0.00396 -0.02989 -2.34782 63 Ru -0.00171 0.00347 0.24557 64 Ru 0.00957 -0.06769 -0.33289 65 Ru 0.00514 -0.01753 0.00796 66 Ru -0.00489 0.08982 -0.04689 67 Ru 0.02401 -0.04540 -0.07319 68 O -0.00211 0.01256 -0.01649 69 O -0.00498 0.00779 0.01728 70 O -0.03952 0.03113 -0.02874 71 Ni 0.00035 0.02538 0.00569 72 Ni -0.00055 -0.03284 0.03017 73 Ni 0.00288 0.00572 0.00284 74 H 0.01888 -0.01213 0.01509 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.200629 -0.005880 20.166608 ( 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 0.011731 -0.036878 23.356659 ( 0.0000, 0.0000, 0.0000) 9 O 3.193341 -0.003014 22.714497 ( 0.0000, 0.0000, 0.0000) 10 O 1.231433 1.555173 21.423037 ( 0.0000, 0.0000, 0.0000) 11 O 5.148428 1.549044 21.423708 ( 0.0000, 0.0000, 0.0000) 12 O -0.011550 0.057130 25.766848 ( 0.0000, 0.0000, 0.0000) 13 O 4.414794 1.570414 24.656958 ( 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 3.194491 3.113093 20.190466 ( 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 0.005249 3.066019 23.414433 ( 0.0000, 0.0000, 0.0000) 23 O 3.190626 3.109498 22.550696 ( 0.0000, 0.0000, 0.0000) 24 O 1.243214 4.641115 21.416162 ( 0.0000, 0.0000, 0.0000) 25 O 5.143838 4.648496 21.422804 ( 0.0000, 0.0000, 0.0000) 26 O -0.075640 3.179350 25.937517 ( 0.0000, 0.0000, 0.0000) 27 O 4.385173 4.712172 24.676585 ( 0.0000, 0.0000, 0.0000) 28 O 2.026041 4.678186 24.723215 ( 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 3.196422 6.205667 20.153017 ( 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 0.014314 6.207656 23.319728 ( 0.0000, 0.0000, 0.0000) 38 O 3.191152 6.196471 22.702600 ( 0.0000, 0.0000, 0.0000) 39 O 1.243221 7.769294 21.394199 ( 0.0000, 0.0000, 0.0000) 40 O 5.141070 7.768002 21.400295 ( 0.0000, 0.0000, 0.0000) 41 O 0.004666 6.242691 25.743422 ( 0.0000, 0.0000, 0.0000) 42 O 4.411892 7.767035 24.622959 ( 0.0000, 0.0000, 0.0000) 43 O 1.996474 7.773855 24.649837 ( 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 -0.006906 -0.017757 21.420361 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191388 1.545811 21.451325 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204149 -0.000785 24.935064 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010854 1.499405 24.622936 ( 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 -0.004464 3.097948 21.445291 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191796 4.696332 21.443254 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005363 6.199263 21.440317 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193214 7.756536 21.452449 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209347 6.185874 25.036636 ( 0.0000, 0.0000, 0.0000) 68 O 3.222352 6.252424 26.682243 ( 0.0000, 0.0000, 0.0000) 69 O 3.216243 -0.061007 26.594752 ( 0.0000, 0.0000, 0.0000) 70 O 1.975416 1.572179 24.696704 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.010319 7.752009 24.588625 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003906 4.737112 24.618055 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208119 3.176769 24.516178 ( 0.0000, 0.0000, 1.1000) 74 H 0.671611 3.201412 26.558034 ( 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 13:43:37 -1.32 +inf -526.449104 34 1 -0.0006 iter: 2 13:44:32 -1.62 -1.91 -553.252934 4 1 -0.0002 iter: 3 13:45:26 -1.94 -1.38 -525.566216 4 1 -0.0002 iter: 4 13:46:20 -2.99 -2.01 -524.012229 3 1 -0.0006 iter: 5 13:47:14 -3.62 -2.42 -523.931084 3 1 -0.0008 iter: 6 13:48:08 -3.15 -2.46 -523.697388 3 1 -0.0008 iter: 7 13:49:02 -3.51 -2.58 -523.677227 2 1 -0.0011 iter: 8 13:49:56 -3.73 -2.67 -523.656258 3 1 -0.0015 iter: 9 13:50:51 -3.94 -2.70 -523.633524 2 1 -0.0010 iter: 10 13:51:45 -4.06 -2.86 -523.628290 2 1 -0.0004 iter: 11 13:52:39 -4.22 -2.88 -523.626584 2 1 -0.0003 iter: 12 13:53:33 -4.68 -2.90 -523.620839 2 1 -0.0005 iter: 13 13:54:27 -4.47 -2.98 -523.619980 2 1 -0.0003 iter: 14 13:55:21 -4.23 -2.98 -523.615329 2 1 -0.0005 iter: 15 13:56:16 -4.24 -3.07 -523.616984 1 1 +0.0000 iter: 16 13:57:10 -4.37 -3.06 -523.616352 2 1 +0.0001 iter: 17 13:58:04 -4.58 -3.08 -523.610892 2 1 -0.0000 iter: 18 13:58:58 -4.50 -3.33 -523.610510 2 1 -0.0002 iter: 19 13:59:52 -4.55 -3.42 -523.610886 2 1 -0.0003 iter: 20 14:00:46 -4.92 -3.42 -523.612192 2 1 -0.0002 iter: 21 14:01:41 -5.28 -3.29 -523.611045 2 1 -0.0004 iter: 22 14:02:35 -5.43 -3.43 -523.610635 2 1 -0.0003 iter: 23 14:03:29 -5.47 -3.51 -523.610620 2 1 -0.0002 iter: 24 14:04:23 -5.79 -3.52 -523.610513 2 1 -0.0004 iter: 25 14:05:17 -6.18 -3.48 -523.610392 2 1 -0.0005 iter: 26 14:06:11 -6.07 -3.57 -523.610128 2 1 -0.0004 iter: 27 14:07:06 -5.69 -3.63 -523.609920 2 1 -0.0005 iter: 28 14:08:00 -5.57 -3.68 -523.609830 2 1 -0.0002 iter: 29 14:08:54 -5.93 -3.58 -523.609851 2 1 -0.0001 iter: 30 14:09:48 -5.77 -3.69 -523.609404 2 1 -0.0001 iter: 31 14:10:42 -5.42 -3.85 -523.609229 2 1 -0.0001 iter: 32 14:11:37 -5.47 -3.93 -523.609149 2 1 -0.0002 iter: 33 14:12:31 -6.18 -3.75 -523.609288 2 1 -0.0002 iter: 34 14:13:25 -5.98 -3.87 -523.608977 2 1 -0.0001 iter: 35 14:14:20 -5.80 -3.95 -523.608921 2 1 -0.0001 iter: 36 14:15:14 -6.10 -3.94 -523.608863 2 1 -0.0000 iter: 37 14:16:08 -6.58 -3.87 -523.609134 2 1 -0.0001 iter: 38 14:17:02 -6.58 -3.83 -523.608858 2 1 -0.0001 iter: 39 14:17:56 -6.51 -3.99 -523.608847 2 1 -0.0001 iter: 40 14:18:50 -6.74 -4.00 -523.608813 2 1 -0.0001 Converged after 40 iterations. Dipole moment: (-56.847999, -43.359196, -0.196562) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000083) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000028) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, -0.000009) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000020) 53 Ru ( 0.000000, 0.000000, -0.000010) 54 Ru ( 0.000000, 0.000000, 0.000104) 55 Ru ( 0.000000, 0.000000, 0.000027) 56 Ru ( 0.000000, 0.000000, -0.000013) 57 Ru ( 0.000000, 0.000000, 0.000012) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000031) 61 Ru ( 0.000000, 0.000000, 0.000010) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000013) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, -0.000011) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000073) 72 Ni ( 0.000000, 0.000000, -0.000083) 73 Ni ( 0.000000, 0.000000, 0.000002) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +385.828096 Potential: -543.355757 External: +0.000000 XC: -390.333789 Entropy (-ST): -0.434941 Local: +24.470107 -------------------------- Free energy: -523.826284 Extrapolated: -523.608813 Dipole-layer corrected work functions: 5.699092, 6.295445 eV Spin contamination: 0.000289 electrons Fermi level: -5.99727 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.06672 0.26682 -6.06672 0.26682 0 341 -6.06051 0.25995 -6.06051 0.25995 0 342 -5.97273 0.12656 -5.97274 0.12659 0 343 -5.95603 0.10158 -5.95603 0.10159 1 340 -6.07205 0.27231 -6.07205 0.27231 1 341 -6.04540 0.24122 -6.04543 0.24125 1 342 -5.99201 0.15791 -5.99201 0.15791 1 343 -5.96572 0.11577 -5.96572 0.11577 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00390 0.05393 -0.36234 1 O -0.00367 -0.05977 0.48990 2 O -0.45418 -0.01447 -0.68225 3 O 0.45257 -0.01438 -0.68188 4 O -0.04511 0.25416 -0.00229 5 O -0.01679 0.00800 0.42533 6 O -0.00911 0.02633 -0.03701 7 O 0.00498 0.02222 -0.03777 8 O -0.01272 0.09455 -0.32143 9 O -0.04040 0.15266 -0.16371 10 O -0.01960 -0.15056 -0.00138 11 O 0.12233 -0.08833 0.01674 12 O 0.00200 0.06517 -0.02924 13 O -0.04690 -0.21488 0.11924 14 O -0.00273 -0.01255 -0.38239 15 O -0.00042 0.00241 0.56717 16 O -0.45910 0.01380 -0.68996 17 O 0.45800 0.01382 -0.69062 18 O 0.01606 -0.01071 -0.49794 19 O -0.01866 -0.10885 0.34989 20 O -0.00845 -0.04786 -0.04853 21 O 0.00794 -0.04775 -0.05480 22 O -0.01662 0.18879 -0.14379 23 O 0.03757 0.28676 0.34156 24 O -0.14187 0.07208 0.00871 25 O 0.14693 -0.06806 -0.03681 26 O -0.17701 -0.12583 -0.18331 27 O 0.29470 -0.24400 -0.05182 28 O -0.36077 -0.06803 -0.04201 29 O -0.00420 -0.06086 -0.34337 30 O -0.00145 0.06253 0.52015 31 O -0.45414 0.00162 -0.69615 32 O 0.45879 0.00049 -0.69559 33 O -0.00230 0.03972 0.03639 34 O -0.01148 0.03821 0.54982 35 O 0.01892 0.01694 -0.04309 36 O -0.02020 0.01894 -0.04669 37 O 0.01555 -0.02720 0.20409 38 O -0.02737 0.10549 -0.25512 39 O 0.14126 -0.08585 0.00568 40 O -0.11313 -0.12611 -0.00514 41 O -0.00298 0.16790 0.00254 42 O 0.14264 -0.23598 0.04477 43 O -0.16628 -0.30046 0.01176 44 O -0.00069 -0.00369 1.39753 45 O 0.00084 -0.00008 1.33071 46 O -0.00161 0.01008 1.40840 47 Ru 0.00066 0.01673 1.68774 48 Ru -0.00014 0.10086 -2.35051 49 Ru 0.01709 -0.06972 0.30051 50 Ru 0.01418 0.07405 -0.33945 51 Ru 0.02752 0.08112 0.08738 52 Ru 0.00278 -0.86811 0.04150 53 Ru -0.00388 0.54464 -1.18158 54 Ru -0.11571 -0.20003 0.41177 55 Ru -0.00113 -0.00079 1.72032 56 Ru 0.00273 -0.09051 -2.35153 57 Ru -0.00282 0.01923 0.34745 58 Ru 0.01310 0.01492 -0.33384 59 Ru -0.03082 0.21083 -0.00848 60 Ru 0.01102 0.09552 0.19498 61 Ru -0.00018 -0.01884 1.68507 62 Ru -0.00200 -0.00947 -2.35090 63 Ru 0.00083 -0.01626 0.11496 64 Ru 0.01139 -0.06886 -0.34455 65 Ru 0.00238 0.00769 0.07777 66 Ru -0.03530 0.24865 0.29989 67 Ru 0.00133 0.24647 -1.18724 68 O 0.00197 0.15509 1.18943 69 O 0.00109 0.03255 1.15148 70 O 0.20032 -0.11510 0.12771 71 Ni -0.03405 -0.09775 0.03060 72 Ni 0.06629 0.26407 -0.18110 73 Ni 0.04315 -0.34737 -0.14461 74 H 0.13786 0.03442 0.10145 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196475 0.002087 20.161398 ( 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 0.008128 -0.034639 23.350296 ( 0.0000, 0.0000, 0.0000) 9 O 3.189093 -0.003504 22.722556 ( 0.0000, 0.0000, 0.0000) 10 O 1.229835 1.541755 21.428370 ( 0.0000, 0.0000, 0.0000) 11 O 5.153903 1.539773 21.426949 ( 0.0000, 0.0000, 0.0000) 12 O -0.012351 0.057620 25.781837 ( 0.0000, 0.0000, 0.0000) 13 O 4.413677 1.554093 24.667008 ( 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 3.195101 3.102367 20.169742 ( 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 -0.000371 3.072233 23.410134 ( 0.0000, 0.0000, 0.0000) 23 O 3.193180 3.103522 22.561657 ( 0.0000, 0.0000, 0.0000) 24 O 1.238485 4.644087 21.421336 ( 0.0000, 0.0000, 0.0000) 25 O 5.148850 4.645662 21.422725 ( 0.0000, 0.0000, 0.0000) 26 O -0.079977 3.160998 25.933506 ( 0.0000, 0.0000, 0.0000) 27 O 4.397120 4.704777 24.664507 ( 0.0000, 0.0000, 0.0000) 28 O 2.007908 4.687783 24.704686 ( 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 3.195333 6.206008 20.163599 ( 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 0.014663 6.205961 23.326958 ( 0.0000, 0.0000, 0.0000) 38 O 3.191307 6.205915 22.672053 ( 0.0000, 0.0000, 0.0000) 39 O 1.249769 7.761118 21.401770 ( 0.0000, 0.0000, 0.0000) 40 O 5.135324 7.759991 21.403906 ( 0.0000, 0.0000, 0.0000) 41 O 0.004091 6.254647 25.742037 ( 0.0000, 0.0000, 0.0000) 42 O 4.417737 7.751958 24.627378 ( 0.0000, 0.0000, 0.0000) 43 O 1.987541 7.753253 24.638116 ( 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 -0.005087 -0.020191 21.424459 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192665 1.511061 21.453791 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203273 0.014446 24.925447 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004464 1.492456 24.647071 ( 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 -0.004866 3.099321 21.451726 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192275 4.688785 21.443780 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005339 6.197254 21.447136 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190982 7.764090 21.463152 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207191 6.197311 25.031041 ( 0.0000, 0.0000, 0.0000) 68 O 3.219806 6.262827 26.700012 ( 0.0000, 0.0000, 0.0000) 69 O 3.213636 -0.060344 26.611610 ( 0.0000, 0.0000, 0.0000) 70 O 1.982316 1.567961 24.709774 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007701 7.744532 24.589988 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004138 4.751128 24.605000 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207826 3.163754 24.500330 ( 0.0000, 0.0000, 1.1000) 74 H 0.669167 3.199677 26.556294 ( 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 14:21:19 -1.39 +inf -529.894218 4 1 -0.0001 iter: 2 14:22:13 -1.35 -1.69 -609.160121 36 1 -0.0002 iter: 3 14:23:07 -1.61 -1.25 -524.398078 37 1 -0.0001 iter: 4 14:24:01 -2.37 -2.18 -523.872444 3 1 -0.0001 iter: 5 14:24:56 -3.10 -2.51 -523.844696 3 1 -0.0001 iter: 6 14:25:50 -3.04 -2.57 -523.880805 3 1 -0.0001 iter: 7 14:26:44 -3.87 -2.49 -523.793790 3 1 -0.0001 iter: 8 14:27:38 -3.81 -2.68 -523.750801 2 1 -0.0001 iter: 9 14:28:32 -3.83 -2.89 -523.743702 2 1 -0.0001 iter: 10 14:29:26 -4.18 -2.94 -523.741014 2 1 -0.0002 iter: 11 14:30:20 -4.67 -2.95 -523.759295 2 1 -0.0001 iter: 12 14:31:14 -4.48 -2.80 -523.735463 2 1 -0.0001 iter: 13 14:32:08 -4.14 -3.06 -523.731491 2 1 -0.0001 iter: 14 14:33:03 -4.00 -3.17 -523.730266 2 1 -0.0001 iter: 15 14:33:57 -4.41 -3.20 -523.734815 2 1 -0.0002 iter: 16 14:34:51 -4.59 -3.10 -523.728430 2 1 -0.0001 iter: 17 14:35:45 -4.50 -3.33 -523.727652 2 1 -0.0002 iter: 18 14:36:39 -4.62 -3.39 -523.727567 2 1 -0.0001 iter: 19 14:37:33 -5.02 -3.37 -523.731690 2 1 -0.0002 iter: 20 14:38:27 -5.26 -3.21 -523.727070 2 1 -0.0000 iter: 21 14:39:22 -5.38 -3.45 -523.726904 2 1 -0.0002 iter: 22 14:40:16 -5.54 -3.49 -523.726786 2 1 +0.0001 iter: 23 14:41:10 -5.76 -3.51 -523.727658 2 1 -0.0002 iter: 24 14:42:04 -6.08 -3.44 -523.726641 2 1 +0.0001 iter: 25 14:42:58 -5.99 -3.55 -523.726509 2 1 -0.0002 iter: 26 14:43:52 -5.68 -3.61 -523.726342 2 1 +0.0002 iter: 27 14:44:46 -5.55 -3.67 -523.727088 2 1 -0.0003 iter: 28 14:45:40 -6.00 -3.55 -523.726202 2 1 +0.0002 iter: 29 14:46:35 -5.62 -3.67 -523.726076 2 1 -0.0004 iter: 30 14:47:29 -5.32 -3.87 -523.726058 2 1 +0.0000 iter: 31 14:48:23 -5.38 -3.95 -523.726584 2 1 -0.0010 iter: 32 14:49:17 -6.06 -3.74 -523.726055 2 1 -0.0004 iter: 33 14:50:11 -5.91 -3.80 -523.726090 2 1 -0.0015 iter: 34 14:51:05 -5.91 -3.96 -523.726109 2 1 -0.0010 iter: 35 14:51:59 -6.17 -3.95 -523.726205 2 1 -0.0024 iter: 36 14:52:53 -6.65 -3.90 -523.726049 2 1 -0.0021 iter: 37 14:53:47 -6.63 -3.84 -523.726063 2 1 -0.0035 iter: 38 14:54:42 -6.68 -4.01 -523.726051 2 1 -0.0032 Converged after 38 iterations. Dipole moment: (-55.769796, -45.128672, -0.215187) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002091) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000007) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000019) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000022) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.000085) 13 O ( 0.000000, 0.000000, -0.000061) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000007) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000006) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000031) 23 O ( 0.000000, 0.000000, -0.000046) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000019) 27 O ( 0.000000, 0.000000, -0.000039) 28 O ( 0.000000, 0.000000, -0.000045) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000004) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000012) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000029) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000016) 42 O ( 0.000000, 0.000000, -0.000015) 43 O ( 0.000000, 0.000000, -0.000014) 44 O ( 0.000000, 0.000000, 0.000035) 45 O ( 0.000000, 0.000000, 0.000016) 46 O ( 0.000000, 0.000000, 0.000021) 47 Ru ( 0.000000, 0.000000, -0.000016) 48 Ru ( 0.000000, 0.000000, 0.000111) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, -0.000032) 52 Ru ( 0.000000, 0.000000, 0.000090) 53 Ru ( 0.000000, 0.000000, -0.000044) 54 Ru ( 0.000000, 0.000000, 0.000216) 55 Ru ( 0.000000, 0.000000, -0.000010) 56 Ru ( 0.000000, 0.000000, 0.000030) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000015) 59 Ru ( 0.000000, 0.000000, -0.000049) 60 Ru ( 0.000000, 0.000000, 0.000062) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000131) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000042) 66 Ru ( 0.000000, 0.000000, 0.000027) 67 Ru ( 0.000000, 0.000000, -0.000099) 68 O ( 0.000000, 0.000000, 0.000009) 69 O ( 0.000000, 0.000000, 0.000012) 70 O ( 0.000000, 0.000000, -0.000059) 71 Ni ( 0.000000, 0.000000, -0.000264) 72 Ni ( 0.000000, 0.000000, -0.000476) 73 Ni ( 0.000000, 0.000000, -0.001647) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.914707 Potential: -538.510088 External: +0.000000 XC: -389.445625 Entropy (-ST): -0.432262 Local: +24.531087 -------------------------- Free energy: -523.942182 Extrapolated: -523.726051 Dipole-layer corrected work functions: 5.699582, 6.352441 eV Spin contamination: 0.001270 electrons Fermi level: -6.02601 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09645 0.26786 -6.09645 0.26785 0 341 -6.09097 0.26190 -6.09094 0.26187 0 342 -6.00190 0.12724 -6.00203 0.12745 0 343 -5.98645 0.10397 -5.98645 0.10398 1 340 -6.10154 0.27305 -6.10150 0.27301 1 341 -6.07270 0.23928 -6.07352 0.24038 1 342 -6.01977 0.15627 -6.01992 0.15652 1 343 -5.99392 0.11494 -5.99389 0.11491 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00338 0.04744 -0.35810 1 O -0.00056 -0.05781 0.50304 2 O -0.45545 -0.01454 -0.69137 3 O 0.45435 -0.01466 -0.69053 4 O -0.01394 0.00421 -0.01213 5 O -0.00401 0.00168 0.47701 6 O 0.00752 0.02096 -0.04279 7 O -0.01310 0.01657 -0.04636 8 O -0.00901 0.02260 -0.05237 9 O 0.00714 0.02944 0.06967 10 O 0.00341 -0.03360 -0.00570 11 O 0.00954 -0.00883 0.00931 12 O -0.01777 -0.00728 0.00987 13 O -0.02560 0.00073 0.02836 14 O -0.00227 -0.00393 -0.37550 15 O -0.00005 0.00797 0.53412 16 O -0.45954 0.01103 -0.69397 17 O 0.45851 0.01139 -0.69428 18 O -0.00186 -0.04221 -0.05518 19 O -0.01910 -0.11573 0.39232 20 O -0.01692 -0.04050 -0.04006 21 O 0.01616 -0.04184 -0.04928 22 O -0.00612 0.00579 0.01512 23 O 0.00628 0.01384 0.05215 24 O -0.02327 0.04995 0.00932 25 O 0.01508 0.02495 0.00992 26 O -0.02266 0.04446 -0.00890 27 O 0.01728 0.02513 -0.04060 28 O -0.03365 0.01592 -0.02640 29 O -0.00356 -0.06124 -0.34336 30 O 0.00004 0.05659 0.53069 31 O -0.45342 0.00339 -0.69997 32 O 0.45835 0.00239 -0.69952 33 O 0.00298 -0.01681 0.02452 34 O -0.00856 0.02838 0.58672 35 O 0.02428 0.00455 -0.05117 36 O -0.02631 0.00734 -0.05420 37 O 0.02719 0.00728 0.03751 38 O -0.03414 -0.03211 0.00693 39 O 0.03239 0.00037 0.01045 40 O -0.03547 -0.00659 0.00918 41 O 0.00754 0.00740 -0.06024 42 O 0.02228 0.00407 -0.02074 43 O -0.00252 -0.02929 -0.02557 44 O 0.00043 -0.00681 1.40675 45 O 0.00164 -0.00420 1.34253 46 O -0.00080 0.01111 1.40089 47 Ru 0.00050 0.01791 1.68527 48 Ru -0.00284 0.10195 -2.36920 49 Ru 0.00306 0.01350 0.23597 50 Ru 0.01415 0.08789 -0.31856 51 Ru 0.01013 0.04844 0.03332 52 Ru -0.00328 -0.11807 -0.00576 53 Ru 0.01840 0.14944 0.00801 54 Ru -0.02570 -0.02224 0.09261 55 Ru -0.00089 -0.00001 1.71204 56 Ru 0.00057 -0.07324 -2.35224 57 Ru 0.00118 -0.02935 0.40064 58 Ru 0.01057 0.00260 -0.30829 59 Ru -0.01954 0.05170 0.02208 60 Ru 0.00191 0.03869 0.02018 61 Ru -0.00005 -0.02022 1.68580 62 Ru -0.00358 -0.02650 -2.35430 63 Ru -0.00137 -0.00636 0.19301 64 Ru 0.01062 -0.06919 -0.35005 65 Ru 0.01014 -0.04486 0.02090 66 Ru -0.01647 0.03013 0.03468 67 Ru -0.01361 0.05529 -0.12681 68 O 0.00453 0.04000 0.01071 69 O 0.00992 0.05638 -0.02924 70 O 0.01929 0.00600 -0.01612 71 Ni -0.00557 -0.03436 0.00634 72 Ni 0.01156 0.03299 -0.04458 73 Ni 0.00989 -0.05419 -0.05196 74 H 0.00926 -0.00662 0.00945 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195769 0.002820 20.160569 ( 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 0.007541 -0.034095 23.349244 ( 0.0000, 0.0000, 0.0000) 9 O 3.188448 -0.003187 22.723976 ( 0.0000, 0.0000, 0.0000) 10 O 1.229658 1.539590 21.428868 ( 0.0000, 0.0000, 0.0000) 11 O 5.154573 1.538454 21.427316 ( 0.0000, 0.0000, 0.0000) 12 O -0.012997 0.058040 25.784475 ( 0.0000, 0.0000, 0.0000) 13 O 4.413152 1.551909 24.668302 ( 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 3.195164 3.100973 20.166582 ( 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 -0.001201 3.072924 23.409663 ( 0.0000, 0.0000, 0.0000) 23 O 3.193550 3.102659 22.563501 ( 0.0000, 0.0000, 0.0000) 24 O 1.237751 4.645125 21.422173 ( 0.0000, 0.0000, 0.0000) 25 O 5.149578 4.645835 21.422920 ( 0.0000, 0.0000, 0.0000) 26 O -0.080977 3.159109 25.932921 ( 0.0000, 0.0000, 0.0000) 27 O 4.398794 4.704751 24.661706 ( 0.0000, 0.0000, 0.0000) 28 O 2.005234 4.689863 24.701457 ( 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 3.195205 6.205912 20.164953 ( 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 0.015644 6.205647 23.327881 ( 0.0000, 0.0000, 0.0000) 38 O 3.190806 6.207024 22.668473 ( 0.0000, 0.0000, 0.0000) 39 O 1.250952 7.760174 21.402821 ( 0.0000, 0.0000, 0.0000) 40 O 5.134267 7.758979 21.404542 ( 0.0000, 0.0000, 0.0000) 41 O 0.004126 6.256228 25.740564 ( 0.0000, 0.0000, 0.0000) 42 O 4.418702 7.750272 24.627406 ( 0.0000, 0.0000, 0.0000) 43 O 1.986388 7.750477 24.635695 ( 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 -0.004662 -0.019838 21.425462 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192771 1.506057 21.453721 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203507 0.017960 24.925459 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003256 1.491428 24.650812 ( 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 -0.005165 3.100010 21.453066 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192294 4.688370 21.443725 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005118 6.196110 21.448219 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190367 7.765433 21.464605 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206767 6.199087 25.029280 ( 0.0000, 0.0000, 0.0000) 68 O 3.219851 6.264743 26.700308 ( 0.0000, 0.0000, 0.0000) 69 O 3.213736 -0.059172 26.611963 ( 0.0000, 0.0000, 0.0000) 70 O 1.983329 1.567430 24.711333 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007323 7.743201 24.590017 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004207 4.753300 24.602470 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207886 3.161411 24.497423 ( 0.0000, 0.0000, 1.1000) 74 H 0.668559 3.199692 26.555902 ( 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 14:57:10 -3.00 +inf -524.023451 3 1 -0.0023 iter: 2 14:58:04 -2.75 -2.36 -528.001837 3 1 -0.0019 iter: 3 14:58:59 -3.22 -1.82 -524.127155 3 1 -0.0032 iter: 4 14:59:53 -3.23 -2.34 -523.730029 2 1 -0.0055 iter: 5 15:00:47 -4.10 -3.39 -523.728255 2 1 -0.0065 iter: 6 15:01:41 -4.67 -3.53 -523.727182 2 1 -0.0048 iter: 7 15:02:35 -4.82 -3.61 -523.727394 2 1 +0.0003 iter: 8 15:03:29 -5.71 -3.43 -523.726412 2 1 +0.0006 iter: 9 15:04:23 -5.73 -3.73 -523.726168 2 1 +0.0005 iter: 10 15:05:17 -5.87 -3.81 -523.726211 2 1 +0.0012 iter: 11 15:06:12 -6.06 -3.86 -523.726331 2 1 +0.0019 iter: 12 15:07:06 -6.27 -3.79 -523.726654 2 1 +0.0008 iter: 13 15:08:00 -6.17 -3.76 -523.726345 2 1 +0.0011 iter: 14 15:08:54 -6.01 -4.02 -523.726286 2 1 +0.0003 Converged after 14 iterations. Dipole moment: (-55.604534, -45.643751, -0.217245) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000406) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000022) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000028) 13 O ( 0.000000, 0.000000, 0.000006) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, -0.000042) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000014) 28 O ( 0.000000, 0.000000, -0.000014) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000017) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000016) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000026) 45 O ( 0.000000, 0.000000, 0.000037) 46 O ( 0.000000, 0.000000, 0.000027) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000115) 49 Ru ( 0.000000, 0.000000, 0.000009) 50 Ru ( 0.000000, 0.000000, 0.000019) 51 Ru ( 0.000000, 0.000000, -0.000024) 52 Ru ( 0.000000, 0.000000, 0.000203) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, 0.000096) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000162) 57 Ru ( 0.000000, 0.000000, -0.000023) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000041) 60 Ru ( 0.000000, 0.000000, 0.000247) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000014) 65 Ru ( 0.000000, 0.000000, 0.000022) 66 Ru ( 0.000000, 0.000000, -0.000041) 67 Ru ( 0.000000, 0.000000, 0.000047) 68 O ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000136) 72 Ni ( 0.000000, 0.000000, 0.000022) 73 Ni ( 0.000000, 0.000000, -0.000502) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.190425 Potential: -538.807082 External: +0.000000 XC: -389.433080 Entropy (-ST): -0.431583 Local: +24.539241 -------------------------- Free energy: -523.942078 Extrapolated: -523.726286 Dipole-layer corrected work functions: 5.698263, 6.357366 eV Spin contamination: 0.001054 electrons Fermi level: -6.02781 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09844 0.26805 -6.09839 0.26800 0 341 -6.09275 0.26187 -6.09269 0.26180 0 342 -6.00474 0.12887 -6.00475 0.12890 0 343 -5.98836 0.10412 -5.98833 0.10407 1 340 -6.10311 0.27282 -6.10304 0.27275 1 341 -6.07501 0.23996 -6.07503 0.23999 1 342 -6.02123 0.15570 -6.02122 0.15569 1 343 -5.99549 0.11460 -5.99546 0.11454 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00384 0.04736 -0.36234 1 O -0.00024 -0.05549 0.50649 2 O -0.45691 -0.01439 -0.68669 3 O 0.45591 -0.01451 -0.68576 4 O -0.00659 0.02484 0.00978 5 O -0.00731 -0.01908 0.46882 6 O 0.01191 0.01892 -0.07096 7 O -0.01797 0.01796 -0.07672 8 O -0.00512 -0.01194 -0.03126 9 O 0.00573 0.00075 0.08059 10 O 0.01299 -0.03694 0.00486 11 O 0.00323 -0.01811 0.00899 12 O 0.00859 -0.00966 -0.00891 13 O -0.00841 -0.03921 0.03390 14 O -0.00199 -0.00387 -0.37925 15 O 0.00005 0.00773 0.52302 16 O -0.46276 0.01031 -0.68915 17 O 0.46164 0.01069 -0.68938 18 O -0.00500 -0.00801 -0.04714 19 O -0.01130 -0.11806 0.38417 20 O -0.01724 -0.03461 -0.05255 21 O 0.01555 -0.03740 -0.06000 22 O -0.00125 0.02323 -0.01634 23 O -0.00185 0.03102 0.00838 24 O -0.00927 -0.00012 -0.01099 25 O 0.00225 -0.01573 -0.00890 26 O 0.00666 -0.02209 0.00417 27 O -0.00372 0.00829 -0.02316 28 O -0.03167 0.00535 -0.01374 29 O -0.00322 -0.06163 -0.34866 30 O -0.00010 0.05463 0.52900 31 O -0.45695 0.00383 -0.69606 32 O 0.46205 0.00290 -0.69553 33 O 0.00325 -0.02021 -0.00950 34 O -0.00891 0.03689 0.57778 35 O 0.01758 0.00379 -0.03994 36 O -0.01936 0.00473 -0.04752 37 O 0.00049 0.00935 0.01176 38 O -0.01020 -0.00453 -0.04678 39 O 0.01654 0.00844 0.00471 40 O -0.01792 0.00274 -0.00009 41 O -0.00476 0.00236 -0.01161 42 O 0.01076 -0.04168 -0.01055 43 O -0.00464 -0.07371 -0.01051 44 O 0.00022 -0.01036 1.40916 45 O 0.00203 -0.00341 1.34979 46 O -0.00064 0.01359 1.40116 47 Ru 0.00060 0.01859 1.69378 48 Ru -0.00352 0.10078 -2.36807 49 Ru 0.00468 0.00396 0.21841 50 Ru 0.01404 0.09176 -0.32836 51 Ru -0.01417 -0.03402 -0.00983 52 Ru -0.00705 0.16656 -0.01202 53 Ru -0.01923 -0.08322 0.03771 54 Ru 0.03501 0.03638 -0.06764 55 Ru -0.00082 0.00038 1.72274 56 Ru 0.00021 -0.07091 -2.35251 57 Ru -0.00150 -0.03009 0.36369 58 Ru 0.01174 0.00099 -0.31859 59 Ru 0.01164 -0.03663 -0.02970 60 Ru 0.00145 -0.09333 -0.00726 61 Ru -0.00002 -0.02133 1.69504 62 Ru -0.00397 -0.02807 -2.35739 63 Ru -0.00043 0.00226 0.21193 64 Ru 0.00769 -0.07001 -0.33590 65 Ru -0.01224 0.05461 -0.03485 66 Ru 0.01780 0.04423 -0.05996 67 Ru 0.01368 -0.04561 0.02257 68 O 0.00438 0.01777 -0.06450 69 O -0.01076 -0.01955 -0.03110 70 O 0.01926 -0.01937 0.00166 71 Ni -0.00139 0.02443 0.00546 72 Ni 0.00213 -0.03987 0.02960 73 Ni -0.00534 0.04654 -0.00079 74 H -0.00749 -0.00875 -0.00540 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 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 3.195585 0.003240 20.160327 ( 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 0.007262 -0.034326 23.348585 ( 0.0000, 0.0000, 0.0000) 9 O 3.188456 -0.003467 22.725844 ( 0.0000, 0.0000, 0.0000) 10 O 1.229815 1.538627 21.429138 ( 0.0000, 0.0000, 0.0000) 11 O 5.154823 1.537946 21.427698 ( 0.0000, 0.0000, 0.0000) 12 O -0.012816 0.058292 25.785386 ( 0.0000, 0.0000, 0.0000) 13 O 4.413069 1.550983 24.669813 ( 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 3.195168 3.099929 20.165052 ( 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 -0.001477 3.073373 23.409502 ( 0.0000, 0.0000, 0.0000) 23 O 3.193744 3.102467 22.563886 ( 0.0000, 0.0000, 0.0000) 24 O 1.237442 4.645505 21.421912 ( 0.0000, 0.0000, 0.0000) 25 O 5.149718 4.645758 21.422612 ( 0.0000, 0.0000, 0.0000) 26 O -0.080591 3.158136 25.933217 ( 0.0000, 0.0000, 0.0000) 27 O 4.398941 4.705032 24.661114 ( 0.0000, 0.0000, 0.0000) 28 O 2.004294 4.690645 24.700766 ( 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 3.195252 6.205721 20.165319 ( 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 0.015232 6.205384 23.328379 ( 0.0000, 0.0000, 0.0000) 38 O 3.190464 6.206897 22.665241 ( 0.0000, 0.0000, 0.0000) 39 O 1.251337 7.760056 21.403198 ( 0.0000, 0.0000, 0.0000) 40 O 5.133808 7.758790 21.404714 ( 0.0000, 0.0000, 0.0000) 41 O 0.003962 6.256612 25.740157 ( 0.0000, 0.0000, 0.0000) 42 O 4.418635 7.749145 24.627587 ( 0.0000, 0.0000, 0.0000) 43 O 1.986278 7.748566 24.635366 ( 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 -0.004755 -0.020117 21.425745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192733 1.506510 21.453637 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203215 0.018163 24.926241 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003454 1.491470 24.651268 ( 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 -0.005092 3.099804 21.453032 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192335 4.686650 21.443066 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005243 6.196564 21.448009 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190488 7.766185 21.463982 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206780 6.199124 25.030016 ( 0.0000, 0.0000, 0.0000) 68 O 3.219816 6.265963 26.700467 ( 0.0000, 0.0000, 0.0000) 69 O 3.213356 -0.059596 26.611848 ( 0.0000, 0.0000, 0.0000) 70 O 1.983729 1.567116 24.711613 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007121 7.742992 24.590509 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004303 4.753268 24.602555 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207866 3.161582 24.496470 ( 0.0000, 0.0000, 1.1000) 74 H 0.668859 3.198835 26.556205 ( 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 15:11:23 -3.81 +inf -523.754359 2 1 +0.0001 iter: 2 15:12:17 -3.80 -2.88 -524.084146 3 1 +0.0004 iter: 3 15:13:12 -4.01 -2.32 -523.726613 3 1 +0.0000 iter: 4 15:14:06 -4.62 -3.54 -523.727519 2 1 -0.0001 iter: 5 15:15:00 -5.20 -3.48 -523.726608 2 1 +0.0000 iter: 6 15:15:54 -5.32 -3.76 -523.726748 2 1 -0.0001 iter: 7 15:16:48 -5.77 -3.88 -523.726521 2 1 -0.0004 iter: 8 15:17:43 -5.96 -4.03 -523.726409 2 1 -0.0001 iter: 9 15:18:37 -6.25 -4.17 -523.726225 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-55.575120, -45.603740, -0.214946) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000209) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000017) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000010) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000042) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000022) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000012) 28 O ( 0.000000, 0.000000, -0.000011) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000011) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000006) 38 O ( 0.000000, 0.000000, 0.000012) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000008) 45 O ( 0.000000, 0.000000, 0.000023) 46 O ( 0.000000, 0.000000, 0.000013) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, 0.000064) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000016) 51 Ru ( 0.000000, 0.000000, -0.000015) 52 Ru ( 0.000000, 0.000000, 0.000201) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, 0.000169) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000115) 57 Ru ( 0.000000, 0.000000, -0.000032) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000058) 60 Ru ( 0.000000, 0.000000, 0.000210) 61 Ru ( 0.000000, 0.000000, -0.000008) 62 Ru ( 0.000000, 0.000000, -0.000033) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, 0.000014) 66 Ru ( 0.000000, 0.000000, -0.000025) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 O ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, -0.000006) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000133) 72 Ni ( 0.000000, 0.000000, 0.000023) 73 Ni ( 0.000000, 0.000000, -0.000411) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.238279 Potential: -538.826741 External: +0.000000 XC: -389.451349 Entropy (-ST): -0.431637 Local: +24.529404 -------------------------- Free energy: -523.942043 Extrapolated: -523.726225 Dipole-layer corrected work functions: 5.699221, 6.351349 eV Spin contamination: 0.000965 electrons Fermi level: -6.02528 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09563 0.26776 -6.09561 0.26773 0 341 -6.08977 0.26136 -6.08973 0.26132 0 342 -6.00308 0.13026 -6.00311 0.13030 0 343 -5.98575 0.10400 -5.98572 0.10396 1 340 -6.09991 0.27215 -6.09988 0.27212 1 341 -6.07335 0.24113 -6.07340 0.24119 1 342 -6.01831 0.15506 -6.01832 0.15507 1 343 -5.99260 0.11405 -5.99258 0.11402 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00364 0.04798 -0.36006 1 O 0.00011 -0.05579 0.50402 2 O -0.45771 -0.01462 -0.68617 3 O 0.45670 -0.01483 -0.68516 4 O -0.00243 -0.03288 -0.00751 5 O -0.00487 -0.01439 0.47896 6 O 0.01338 0.01813 -0.06459 7 O -0.01953 0.01637 -0.06994 8 O -0.00552 -0.01335 -0.00795 9 O 0.01186 -0.03472 0.14681 10 O 0.02248 0.00546 0.00557 11 O -0.00458 0.00798 0.01630 12 O 0.00897 -0.04425 -0.01247 13 O 0.01519 -0.00666 0.03325 14 O -0.00178 -0.00282 -0.37652 15 O 0.00006 0.00826 0.52732 16 O -0.46329 0.01039 -0.68824 17 O 0.46226 0.01082 -0.68848 18 O -0.00126 -0.04332 0.03008 19 O -0.01299 -0.12013 0.40296 20 O -0.01639 -0.03465 -0.04694 21 O 0.01498 -0.03709 -0.05482 22 O -0.00243 -0.00045 0.02900 23 O -0.00104 -0.00304 -0.06563 24 O 0.00413 -0.01116 -0.01858 25 O -0.02006 -0.01476 -0.01005 26 O 0.01476 0.00795 0.00282 27 O -0.05867 0.02272 -0.00299 28 O 0.00841 -0.00781 0.00337 29 O -0.00358 -0.06286 -0.34601 30 O 0.00014 0.05471 0.52796 31 O -0.45753 0.00395 -0.69517 32 O 0.46253 0.00310 -0.69459 33 O 0.00371 -0.00217 -0.02463 34 O -0.00887 0.03640 0.59457 35 O 0.01963 0.00341 -0.04120 36 O -0.02173 0.00473 -0.04692 37 O 0.00030 0.02825 -0.00636 38 O -0.01283 -0.03573 -0.07955 39 O -0.01265 0.01593 0.00533 40 O -0.00310 0.01502 0.00173 41 O -0.00120 -0.02249 -0.00594 42 O -0.01759 0.00048 -0.00187 43 O 0.02453 -0.03436 0.00745 44 O 0.00033 -0.00910 1.40517 45 O 0.00197 -0.00406 1.34486 46 O -0.00057 0.01298 1.39660 47 Ru 0.00045 0.01850 1.69530 48 Ru -0.00343 0.10144 -2.37505 49 Ru 0.00299 0.00822 0.21767 50 Ru 0.01413 0.08826 -0.32502 51 Ru -0.00399 -0.01166 -0.00351 52 Ru -0.00346 0.08260 -0.00362 53 Ru 0.00174 -0.05480 -0.01093 54 Ru 0.01551 0.02321 -0.04545 55 Ru -0.00084 0.00036 1.72275 56 Ru 0.00011 -0.06906 -2.35732 57 Ru -0.00072 -0.03758 0.35904 58 Ru 0.01140 0.00248 -0.31054 59 Ru 0.00197 -0.01706 -0.00955 60 Ru -0.00049 -0.00329 0.00029 61 Ru 0.00000 -0.02118 1.69687 62 Ru -0.00393 -0.03026 -2.36143 63 Ru -0.00079 0.00343 0.21208 64 Ru 0.00888 -0.06807 -0.34128 65 Ru -0.00235 0.00359 -0.00584 66 Ru 0.00320 0.01961 -0.02156 67 Ru 0.00035 -0.02661 -0.01311 68 O 0.00036 0.01929 -0.08116 69 O -0.01222 -0.01441 -0.02155 70 O -0.02893 -0.01699 -0.01336 71 Ni -0.00161 0.02092 -0.00745 72 Ni -0.00015 -0.03543 0.01778 73 Ni -0.00650 0.04500 0.00484 74 H -0.00091 -0.01655 -0.00032 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195381 0.003411 20.157863 ( 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 0.006716 -0.035743 23.347405 ( 0.0000, 0.0000, 0.0000) 9 O 3.188776 -0.004839 22.731521 ( 0.0000, 0.0000, 0.0000) 10 O 1.230694 1.537794 21.429515 ( 0.0000, 0.0000, 0.0000) 11 O 5.155063 1.537739 21.428649 ( 0.0000, 0.0000, 0.0000) 12 O -0.012157 0.058734 25.786999 ( 0.0000, 0.0000, 0.0000) 13 O 4.413595 1.548661 24.673280 ( 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 3.195265 3.097006 20.162759 ( 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 -0.001809 3.074329 23.409813 ( 0.0000, 0.0000, 0.0000) 23 O 3.194121 3.101832 22.561764 ( 0.0000, 0.0000, 0.0000) 24 O 1.237321 4.646023 21.420191 ( 0.0000, 0.0000, 0.0000) 25 O 5.149299 4.645608 21.421315 ( 0.0000, 0.0000, 0.0000) 26 O -0.078375 3.156477 25.934762 ( 0.0000, 0.0000, 0.0000) 27 O 4.397772 4.706080 24.660424 ( 0.0000, 0.0000, 0.0000) 28 O 2.003738 4.691939 24.700424 ( 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 3.195524 6.206632 20.165982 ( 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 0.013904 6.205146 23.329311 ( 0.0000, 0.0000, 0.0000) 38 O 3.189634 6.206494 22.655995 ( 0.0000, 0.0000, 0.0000) 39 O 1.251250 7.760038 21.403546 ( 0.0000, 0.0000, 0.0000) 40 O 5.133210 7.758632 21.405094 ( 0.0000, 0.0000, 0.0000) 41 O 0.003357 6.256904 25.739754 ( 0.0000, 0.0000, 0.0000) 42 O 4.418135 7.746855 24.627892 ( 0.0000, 0.0000, 0.0000) 43 O 1.986772 7.744982 24.635527 ( 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 -0.005014 -0.020541 21.426978 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192676 1.509191 21.453035 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202523 0.017416 24.928011 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004134 1.492042 24.650958 ( 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 -0.004895 3.099157 21.452737 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192403 4.683156 21.440425 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005469 6.197260 21.447083 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190831 7.767431 21.461610 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206555 6.198736 25.032125 ( 0.0000, 0.0000, 0.0000) 68 O 3.220197 6.269111 26.700287 ( 0.0000, 0.0000, 0.0000) 69 O 3.212438 -0.061656 26.610487 ( 0.0000, 0.0000, 0.0000) 70 O 1.983605 1.565696 24.711353 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006608 7.742905 24.591877 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004562 4.752494 24.603649 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207800 3.163253 24.494582 ( 0.0000, 0.0000, 1.1000) 74 H 0.670168 3.196256 26.557435 ( 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 15:21:05 -2.89 +inf -525.556298 3 1 -0.0002 iter: 2 15:21:59 -2.12 -2.00 -548.361603 4 1 -0.0004 iter: 3 15:22:54 -2.24 -1.41 -524.044800 4 1 -0.0004 iter: 4 15:23:48 -3.42 -2.42 -523.777548 3 1 -0.0007 iter: 5 15:24:42 -4.04 -2.85 -523.762925 2 1 -0.0009 iter: 6 15:25:37 -4.19 -3.00 -523.734252 3 1 -0.0006 iter: 7 15:26:31 -4.47 -3.17 -523.729376 2 1 -0.0005 iter: 8 15:27:25 -4.81 -3.43 -523.729734 2 1 -0.0007 iter: 9 15:28:19 -4.96 -3.25 -523.725892 2 1 -0.0005 iter: 10 15:29:14 -5.36 -3.61 -523.725554 2 1 -0.0001 iter: 11 15:30:08 -5.60 -3.60 -523.725404 2 1 +0.0000 iter: 12 15:31:02 -6.07 -3.72 -523.725262 2 1 -0.0001 iter: 13 15:31:56 -6.12 -3.74 -523.725354 2 1 -0.0004 iter: 14 15:32:50 -6.25 -3.79 -523.725175 2 1 +0.0001 iter: 15 15:33:45 -6.29 -3.86 -523.725233 2 1 +0.0003 iter: 16 15:34:39 -6.24 -3.86 -523.725028 2 1 -0.0003 iter: 17 15:35:33 -6.39 -3.96 -523.725040 2 1 -0.0006 iter: 18 15:36:27 -6.39 -3.97 -523.724844 2 1 -0.0001 iter: 19 15:37:22 -6.44 -4.07 -523.724816 2 1 -0.0003 Converged after 19 iterations. Dipole moment: (-55.599013, -45.133673, -0.213547) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000181) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000006) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000027) 13 O ( 0.000000, 0.000000, -0.000010) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000008) 28 O ( 0.000000, 0.000000, -0.000009) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000006) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000005) 45 O ( 0.000000, 0.000000, 0.000020) 46 O ( 0.000000, 0.000000, 0.000010) 47 Ru ( 0.000000, 0.000000, -0.000012) 48 Ru ( 0.000000, 0.000000, 0.000055) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000015) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, 0.000065) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, 0.000080) 55 Ru ( 0.000000, 0.000000, -0.000012) 56 Ru ( 0.000000, 0.000000, 0.000104) 57 Ru ( 0.000000, 0.000000, -0.000024) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000050) 60 Ru ( 0.000000, 0.000000, 0.000062) 61 Ru ( 0.000000, 0.000000, -0.000016) 62 Ru ( 0.000000, 0.000000, -0.000024) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, -0.000014) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000009) 71 Ni ( 0.000000, 0.000000, -0.000076) 72 Ni ( 0.000000, 0.000000, -0.000030) 73 Ni ( 0.000000, 0.000000, -0.000313) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +381.273357 Potential: -539.719914 External: +0.000000 XC: -389.577767 Entropy (-ST): -0.431487 Local: +24.515250 -------------------------- Free energy: -523.940560 Extrapolated: -523.724816 Dipole-layer corrected work functions: 5.697351, 6.345233 eV Spin contamination: 0.000569 electrons Fermi level: -6.02129 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09185 0.26798 -6.09183 0.26796 0 341 -6.08627 0.26192 -6.08624 0.26189 0 342 -5.99822 0.12887 -5.99824 0.12891 0 343 -5.98152 0.10367 -5.98151 0.10365 1 340 -6.09687 0.27310 -6.09684 0.27307 1 341 -6.06877 0.24035 -6.06890 0.24051 1 342 -6.01457 0.15549 -6.01460 0.15553 1 343 -5.98902 0.11467 -5.98900 0.11463 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00371 0.04640 -0.35798 1 O 0.00029 -0.05707 0.49769 2 O -0.45863 -0.01474 -0.68511 3 O 0.45760 -0.01484 -0.68416 4 O 0.00849 -0.01057 0.02929 5 O -0.00720 -0.01629 0.48416 6 O 0.01717 0.01564 -0.07314 7 O -0.02281 0.01467 -0.07913 8 O 0.00493 0.01591 0.06106 9 O 0.00391 0.00293 0.03229 10 O 0.00139 0.03297 0.00179 11 O -0.01034 0.01606 0.00753 12 O 0.01296 -0.03984 -0.05737 13 O -0.00275 0.05453 -0.00974 14 O -0.00182 -0.00167 -0.37423 15 O 0.00011 0.00881 0.52914 16 O -0.46464 0.00985 -0.68634 17 O 0.46370 0.01021 -0.68665 18 O 0.00155 -0.00356 0.08664 19 O -0.01150 -0.12674 0.40026 20 O -0.02218 -0.03186 -0.04219 21 O 0.02084 -0.03416 -0.04938 22 O 0.00504 -0.02238 0.02552 23 O -0.00222 0.00397 -0.04684 24 O -0.00261 -0.02761 -0.01927 25 O -0.00027 -0.01784 -0.00919 26 O -0.02488 0.04451 -0.03306 27 O -0.04897 0.00815 0.00642 28 O 0.03680 -0.03197 0.00691 29 O -0.00336 -0.06326 -0.34365 30 O 0.00005 0.05495 0.52345 31 O -0.45895 0.00457 -0.69374 32 O 0.46374 0.00378 -0.69323 33 O 0.00058 -0.01744 -0.05729 34 O -0.01091 0.04343 0.58007 35 O 0.01722 0.00101 -0.04391 36 O -0.01921 0.00124 -0.05004 37 O 0.00428 0.02569 -0.04470 38 O 0.01713 -0.05379 0.01096 39 O -0.02798 0.02807 -0.00865 40 O 0.02283 0.03500 -0.01228 41 O -0.00191 -0.04987 0.03052 42 O -0.01417 0.02932 -0.00100 43 O 0.01360 0.01971 0.01407 44 O 0.00040 -0.00874 1.41848 45 O 0.00213 -0.00374 1.35430 46 O -0.00052 0.01278 1.40535 47 Ru 0.00052 0.01860 1.69335 48 Ru -0.00343 0.10395 -2.36759 49 Ru 0.00284 0.01093 0.20590 50 Ru 0.01349 0.08704 -0.31798 51 Ru 0.00273 -0.00602 -0.03369 52 Ru 0.00867 -0.13485 0.03306 53 Ru 0.01540 -0.04920 -0.13969 54 Ru -0.00195 -0.03832 -0.03515 55 Ru -0.00089 0.00028 1.72105 56 Ru -0.00007 -0.06709 -2.34771 57 Ru -0.00109 -0.04748 0.32465 58 Ru 0.01152 0.00069 -0.30870 59 Ru 0.00554 -0.00091 -0.00048 60 Ru -0.00621 0.07270 -0.03051 61 Ru 0.00001 -0.02131 1.69645 62 Ru -0.00388 -0.03439 -2.35014 63 Ru -0.00047 0.00781 0.21856 64 Ru 0.00863 -0.06409 -0.33498 65 Ru -0.00105 -0.01730 0.04501 66 Ru -0.01307 0.08680 0.01612 67 Ru -0.00154 -0.01106 -0.07884 68 O -0.00086 -0.01155 0.01758 69 O -0.01445 -0.02970 0.10946 70 O -0.01145 0.01579 -0.01795 71 Ni 0.00561 0.00684 -0.02646 72 Ni -0.00877 -0.00703 0.00360 73 Ni -0.00579 -0.00496 0.01728 74 H 0.03331 -0.01408 0.02702 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195709 0.003228 20.159078 ( 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 0.007116 -0.035306 23.348326 ( 0.0000, 0.0000, 0.0000) 9 O 3.188929 -0.004232 22.729519 ( 0.0000, 0.0000, 0.0000) 10 O 1.230525 1.538879 21.429104 ( 0.0000, 0.0000, 0.0000) 11 O 5.154696 1.538356 21.428225 ( 0.0000, 0.0000, 0.0000) 12 O -0.012218 0.058463 25.785337 ( 0.0000, 0.0000, 0.0000) 13 O 4.413474 1.550375 24.671688 ( 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 3.195220 3.098512 20.164818 ( 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 -0.001364 3.073728 23.409983 ( 0.0000, 0.0000, 0.0000) 23 O 3.193856 3.102828 22.561544 ( 0.0000, 0.0000, 0.0000) 24 O 1.237546 4.645494 21.420219 ( 0.0000, 0.0000, 0.0000) 25 O 5.149198 4.645550 21.421595 ( 0.0000, 0.0000, 0.0000) 26 O -0.078815 3.157907 25.934467 ( 0.0000, 0.0000, 0.0000) 27 O 4.397382 4.705809 24.661070 ( 0.0000, 0.0000, 0.0000) 28 O 2.004845 4.690582 24.701453 ( 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 3.195528 6.206367 20.164903 ( 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 0.014370 6.205411 23.328484 ( 0.0000, 0.0000, 0.0000) 38 O 3.190105 6.206003 22.660189 ( 0.0000, 0.0000, 0.0000) 39 O 1.250791 7.760535 21.402947 ( 0.0000, 0.0000, 0.0000) 40 O 5.133778 7.759181 21.404711 ( 0.0000, 0.0000, 0.0000) 41 O 0.003560 6.256017 25.740209 ( 0.0000, 0.0000, 0.0000) 42 O 4.418107 7.748233 24.627463 ( 0.0000, 0.0000, 0.0000) 43 O 1.987054 7.746890 24.636150 ( 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 -0.005081 -0.020484 21.426080 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192695 1.509484 21.453284 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202820 0.016270 24.926787 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004309 1.492060 24.649834 ( 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 -0.004857 3.099222 21.452266 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192351 4.685144 21.441076 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005474 6.197412 21.447184 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190844 7.767090 21.461909 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206719 6.198449 25.031160 ( 0.0000, 0.0000, 0.0000) 68 O 3.220300 6.267641 26.699809 ( 0.0000, 0.0000, 0.0000) 69 O 3.212749 -0.061483 26.611093 ( 0.0000, 0.0000, 0.0000) 70 O 1.983377 1.566339 24.710679 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006941 7.743421 24.591196 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004437 4.751946 24.603929 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207784 3.163488 24.496085 ( 0.0000, 0.0000, 1.1000) 74 H 0.670046 3.197116 26.557286 ( 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 15:39:50 -3.47 +inf -524.101357 3 1 -0.0001 iter: 2 15:40:44 -2.71 -2.31 -529.097067 3 1 -0.0002 iter: 3 15:41:38 -3.12 -1.77 -524.103897 3 1 -0.0003 iter: 4 15:42:32 -3.18 -2.36 -523.731553 2 1 -0.0006 iter: 5 15:43:27 -4.01 -3.42 -523.729465 2 1 -0.0007 iter: 6 15:44:21 -4.56 -3.55 -523.727658 2 1 -0.0003 iter: 7 15:45:15 -4.85 -3.69 -523.727392 2 1 +0.0002 iter: 8 15:46:09 -5.52 -3.53 -523.728749 2 1 +0.0002 iter: 9 15:47:03 -5.69 -3.49 -523.726528 2 1 +0.0002 iter: 10 15:47:57 -5.85 -3.96 -523.726521 2 1 +0.0001 iter: 11 15:48:52 -6.08 -4.03 -523.726558 2 1 +0.0001 Converged after 11 iterations. Dipole moment: (-55.664535, -45.150097, -0.214501) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000134) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000007) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000024) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, 0.000005) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000008) 48 Ru ( 0.000000, 0.000000, 0.000007) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000011) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, 0.000065) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000112) 55 Ru ( 0.000000, 0.000000, -0.000008) 56 Ru ( 0.000000, 0.000000, 0.000032) 57 Ru ( 0.000000, 0.000000, -0.000019) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000036) 60 Ru ( 0.000000, 0.000000, 0.000058) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000028) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, 0.000011) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000057) 72 Ni ( 0.000000, 0.000000, 0.000040) 73 Ni ( 0.000000, 0.000000, -0.000059) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.872201 Potential: -539.369591 External: +0.000000 XC: -389.536674 Entropy (-ST): -0.431822 Local: +24.523418 -------------------------- Free energy: -523.942469 Extrapolated: -523.726558 Dipole-layer corrected work functions: 5.699302, 6.350078 eV Spin contamination: 0.000361 electrons Fermi level: -6.02469 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09515 0.26788 -6.09514 0.26787 0 341 -6.08957 0.26180 -6.08956 0.26180 0 342 -6.00182 0.12920 -6.00182 0.12920 0 343 -5.98491 0.10366 -5.98490 0.10364 1 340 -6.10007 0.27290 -6.10007 0.27291 1 341 -6.07231 0.24054 -6.07229 0.24050 1 342 -6.01800 0.15553 -6.01800 0.15553 1 343 -5.99241 0.11466 -5.99241 0.11466 Gap: 0.054 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00364 0.04795 -0.36302 1 O -0.00001 -0.05698 0.50246 2 O -0.45793 -0.01460 -0.69085 3 O 0.45689 -0.01471 -0.68997 4 O 0.00981 -0.00553 0.06700 5 O -0.00705 -0.01460 0.50635 6 O 0.01417 0.01703 -0.06761 7 O -0.01994 0.01550 -0.07271 8 O 0.01283 0.04211 0.10765 9 O 0.00530 0.03771 -0.06633 10 O -0.01291 0.06744 -0.01530 11 O -0.02700 0.03563 -0.01172 12 O 0.00440 -0.05825 -0.08598 13 O -0.00010 0.14009 -0.04020 14 O -0.00202 -0.00471 -0.38004 15 O 0.00001 0.00877 0.53151 16 O -0.46325 0.01004 -0.69201 17 O 0.46230 0.01036 -0.69231 18 O -0.00105 0.03749 0.11447 19 O -0.01284 -0.12234 0.40733 20 O -0.02159 -0.03308 -0.04784 21 O 0.02029 -0.03531 -0.05531 22 O 0.01497 -0.05730 0.02972 23 O -0.00676 0.02408 -0.04236 24 O 0.00612 -0.02797 -0.00677 25 O 0.00226 -0.00091 0.00310 26 O -0.03227 0.14283 -0.03729 27 O -0.04506 0.00042 0.02287 28 O 0.08755 -0.08270 0.02556 29 O -0.00338 -0.06174 -0.34858 30 O -0.00010 0.05503 0.51904 31 O -0.45794 0.00426 -0.69957 32 O 0.46278 0.00345 -0.69905 33 O 0.00008 -0.04683 -0.04881 34 O -0.00978 0.04058 0.56891 35 O 0.01597 0.00189 -0.04452 36 O -0.01814 0.00271 -0.05022 37 O 0.01526 0.06029 -0.06874 38 O 0.01705 -0.07590 0.20900 39 O -0.02714 0.02800 -0.02148 40 O 0.03618 0.03363 -0.01899 41 O 0.00277 -0.09210 0.06688 42 O -0.02407 0.12322 -0.01761 43 O 0.01343 0.13805 0.00496 44 O 0.00042 -0.00821 1.42151 45 O 0.00202 -0.00467 1.35858 46 O -0.00062 0.01296 1.41018 47 Ru 0.00051 0.01813 1.68505 48 Ru -0.00319 0.10330 -2.37516 49 Ru 0.00403 0.00860 0.20837 50 Ru 0.01399 0.08773 -0.32589 51 Ru 0.00036 -0.01190 -0.02765 52 Ru 0.00828 -0.07228 0.02355 53 Ru -0.00105 -0.02930 -0.06671 54 Ru 0.00422 -0.03205 -0.00844 55 Ru -0.00086 0.00042 1.71238 56 Ru 0.00018 -0.06768 -2.35603 57 Ru -0.00106 -0.04310 0.32512 58 Ru 0.01155 0.00430 -0.31756 59 Ru 0.00687 -0.00103 -0.00801 60 Ru -0.00336 -0.02607 -0.04461 61 Ru -0.00003 -0.02095 1.68750 62 Ru -0.00367 -0.03328 -2.36005 63 Ru -0.00040 0.00602 0.21625 64 Ru 0.00904 -0.06802 -0.34222 65 Ru -0.00337 -0.00331 0.02566 66 Ru -0.00741 0.09096 -0.01563 67 Ru 0.00255 -0.00773 -0.06704 68 O 0.00044 -0.03544 0.02394 69 O -0.00187 0.00384 0.09908 70 O -0.02996 0.07466 -0.01654 71 Ni 0.00607 0.01428 -0.00968 72 Ni -0.00640 -0.00603 0.01129 73 Ni -0.00443 -0.01012 0.02158 74 H 0.02053 0.00675 0.01531 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196134 0.003494 20.160448 ( 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 0.007622 -0.034368 23.351122 ( 0.0000, 0.0000, 0.0000) 9 O 3.189060 -0.003246 22.726021 ( 0.0000, 0.0000, 0.0000) 10 O 1.230094 1.540709 21.428543 ( 0.0000, 0.0000, 0.0000) 11 O 5.153994 1.539267 21.427665 ( 0.0000, 0.0000, 0.0000) 12 O -0.012100 0.058220 25.783853 ( 0.0000, 0.0000, 0.0000) 13 O 4.413646 1.553641 24.670516 ( 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 3.195260 3.100145 20.167487 ( 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 -0.000791 3.072306 23.410510 ( 0.0000, 0.0000, 0.0000) 23 O 3.193674 3.103632 22.560300 ( 0.0000, 0.0000, 0.0000) 24 O 1.237911 4.644771 21.419838 ( 0.0000, 0.0000, 0.0000) 25 O 5.149187 4.645627 21.421593 ( 0.0000, 0.0000, 0.0000) 26 O -0.079030 3.160739 25.934263 ( 0.0000, 0.0000, 0.0000) 27 O 4.396655 4.705444 24.661643 ( 0.0000, 0.0000, 0.0000) 28 O 2.007278 4.688709 24.702334 ( 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 3.195566 6.205930 20.163822 ( 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 0.014590 6.206066 23.326696 ( 0.0000, 0.0000, 0.0000) 38 O 3.190858 6.205001 22.665169 ( 0.0000, 0.0000, 0.0000) 39 O 1.249963 7.761031 21.402175 ( 0.0000, 0.0000, 0.0000) 40 O 5.134860 7.759840 21.404233 ( 0.0000, 0.0000, 0.0000) 41 O 0.003669 6.254124 25.742172 ( 0.0000, 0.0000, 0.0000) 42 O 4.417503 7.750883 24.626955 ( 0.0000, 0.0000, 0.0000) 43 O 1.987327 7.750433 24.636593 ( 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 -0.005157 -0.020946 21.425349 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192933 1.508254 21.453587 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202899 0.014652 24.925699 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004591 1.491717 24.649891 ( 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 -0.004637 3.098924 21.451837 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192379 4.685719 21.440095 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005570 6.197505 21.447722 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190835 7.768160 21.461545 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206780 6.198544 25.031150 ( 0.0000, 0.0000, 0.0000) 68 O 3.220531 6.266688 26.700669 ( 0.0000, 0.0000, 0.0000) 69 O 3.212828 -0.062239 26.612957 ( 0.0000, 0.0000, 0.0000) 70 O 1.982986 1.568001 24.710174 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007204 7.743746 24.591122 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004280 4.751679 24.604342 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207780 3.163647 24.496867 ( 0.0000, 0.0000, 1.1000) 74 H 0.670424 3.197191 26.557584 ( 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 15:51:20 -3.46 +inf -523.742297 3 1 +0.0000 iter: 2 15:52:14 -4.08 -3.07 -523.807933 3 1 -0.0000 iter: 3 15:53:08 -4.34 -2.69 -523.735247 3 1 -0.0001 iter: 4 15:54:02 -4.93 -3.15 -523.728695 2 1 -0.0001 iter: 5 15:54:56 -5.09 -3.51 -523.728100 2 1 -0.0001 iter: 6 15:55:51 -5.60 -3.61 -523.728517 2 1 -0.0000 iter: 7 15:56:45 -5.61 -3.43 -523.726912 2 1 +0.0000 iter: 8 15:57:39 -5.70 -3.86 -523.726874 2 1 +0.0000 iter: 9 15:58:33 -6.02 -3.87 -523.726725 2 1 +0.0000 iter: 10 15:59:27 -6.35 -4.00 -523.726848 2 1 +0.0001 iter: 11 16:00:22 -6.61 -3.95 -523.726744 2 1 +0.0000 iter: 12 16:01:16 -6.59 -4.05 -523.726759 2 1 +0.0002 Converged after 12 iterations. Dipole moment: (-55.752775, -45.132509, -0.216969) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000170) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000003) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000037) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000005) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, 0.000021) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000010) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000046) 53 Ru ( 0.000000, 0.000000, -0.000010) 54 Ru ( 0.000000, 0.000000, 0.000150) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000013) 58 Ru ( 0.000000, 0.000000, 0.000004) 59 Ru ( 0.000000, 0.000000, -0.000040) 60 Ru ( 0.000000, 0.000000, 0.000037) 61 Ru ( 0.000000, 0.000000, -0.000012) 62 Ru ( 0.000000, 0.000000, 0.000021) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000011) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000086) 72 Ni ( 0.000000, 0.000000, 0.000037) 73 Ni ( 0.000000, 0.000000, -0.000031) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.288759 Potential: -538.884691 External: +0.000000 XC: -389.441373 Entropy (-ST): -0.432366 Local: +24.526729 -------------------------- Free energy: -523.942942 Extrapolated: -523.726759 Dipole-layer corrected work functions: 5.698581, 6.356847 eV Spin contamination: 0.000324 electrons Fermi level: -6.02771 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09808 0.26778 -6.09807 0.26777 0 341 -6.09246 0.26166 -6.09245 0.26165 0 342 -6.00490 0.12930 -6.00491 0.12930 0 343 -5.98788 0.10358 -5.98787 0.10356 1 340 -6.10294 0.27274 -6.10293 0.27274 1 341 -6.07491 0.23996 -6.07489 0.23993 1 342 -6.02127 0.15594 -6.02127 0.15594 1 343 -5.99544 0.11467 -5.99543 0.11466 Gap: 0.054 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00364 0.04876 -0.35970 1 O -0.00030 -0.05684 0.51111 2 O -0.45735 -0.01459 -0.68557 3 O 0.45624 -0.01469 -0.68468 4 O 0.00012 -0.00614 0.03898 5 O -0.00695 -0.01402 0.49465 6 O 0.01287 0.01932 -0.06018 7 O -0.01863 0.01744 -0.06440 8 O 0.00561 0.02520 0.06035 9 O 0.00643 0.04067 -0.05229 10 O -0.01303 0.03896 -0.00526 11 O -0.01778 0.01731 -0.00032 12 O 0.00118 -0.04224 -0.03296 13 O 0.00330 0.09772 -0.00935 14 O -0.00205 -0.00687 -0.37651 15 O 0.00004 0.00895 0.53532 16 O -0.46229 0.01058 -0.68731 17 O 0.46126 0.01094 -0.68766 18 O -0.00174 0.04763 0.04200 19 O -0.01408 -0.12143 0.39784 20 O -0.01812 -0.03530 -0.04576 21 O 0.01705 -0.03760 -0.05311 22 O 0.01015 -0.03512 0.01920 23 O 0.00162 0.02393 -0.03099 24 O 0.00153 -0.01071 -0.00583 25 O 0.00219 0.00796 -0.00011 26 O -0.01805 0.09258 -0.01776 27 O -0.02750 0.00019 0.01285 28 O 0.06905 -0.05573 0.01856 29 O -0.00332 -0.06160 -0.34464 30 O -0.00018 0.05444 0.52470 31 O -0.45649 0.00378 -0.69463 32 O 0.46136 0.00289 -0.69418 33 O 0.00203 -0.02514 -0.03227 34 O -0.00968 0.03694 0.56671 35 O 0.01732 0.00280 -0.04088 36 O -0.01935 0.00416 -0.04590 37 O 0.00969 0.05051 -0.02830 38 O -0.00135 -0.03404 0.12302 39 O -0.01106 0.02557 -0.00701 40 O 0.01554 0.02326 -0.00527 41 O -0.00256 -0.05861 0.03465 42 O -0.01550 0.08819 0.00239 43 O 0.00594 0.10318 0.00825 44 O 0.00028 -0.00716 1.40623 45 O 0.00192 -0.00502 1.34378 46 O -0.00070 0.01171 1.39726 47 Ru 0.00052 0.01824 1.69512 48 Ru -0.00297 0.10148 -2.37029 49 Ru 0.00446 0.00649 0.21150 50 Ru 0.01406 0.08827 -0.32379 51 Ru 0.00200 0.03692 0.01143 52 Ru -0.00482 0.03785 0.01384 53 Ru 0.00616 0.05249 0.04889 54 Ru -0.00727 0.01732 -0.01420 55 Ru -0.00093 0.00002 1.72238 56 Ru 0.00049 -0.06793 -2.35205 57 Ru -0.00087 -0.03476 0.34621 58 Ru 0.01132 0.00645 -0.31319 59 Ru -0.00695 0.01607 0.00835 60 Ru -0.00105 0.01331 0.04233 61 Ru -0.00005 -0.02071 1.69663 62 Ru -0.00356 -0.03122 -2.35538 63 Ru -0.00038 0.00578 0.20070 64 Ru 0.00954 -0.07170 -0.34164 65 Ru 0.00308 -0.01031 -0.00127 66 Ru -0.00491 -0.01920 0.01903 67 Ru 0.00894 -0.02091 -0.07938 68 O 0.00162 -0.00465 0.01017 69 O -0.00130 0.01408 -0.00894 70 O -0.02463 0.05844 -0.00619 71 Ni -0.00023 0.00727 0.00327 72 Ni 0.00306 -0.00970 0.00098 73 Ni 0.00225 -0.01606 -0.00224 74 H -0.00255 0.00462 -0.00295 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196541 0.003974 20.162969 ( 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 0.008303 -0.032817 23.355389 ( 0.0000, 0.0000, 0.0000) 9 O 3.189291 -0.000952 22.720307 ( 0.0000, 0.0000, 0.0000) 10 O 1.229200 1.543461 21.427787 ( 0.0000, 0.0000, 0.0000) 11 O 5.152855 1.540572 21.427030 ( 0.0000, 0.0000, 0.0000) 12 O -0.012062 0.057335 25.782100 ( 0.0000, 0.0000, 0.0000) 13 O 4.413881 1.559402 24.669156 ( 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 3.195248 3.103359 20.170664 ( 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 0.000097 3.070010 23.411436 ( 0.0000, 0.0000, 0.0000) 23 O 3.193569 3.105198 22.558549 ( 0.0000, 0.0000, 0.0000) 24 O 1.238308 4.643980 21.419305 ( 0.0000, 0.0000, 0.0000) 25 O 5.149307 4.646080 21.421573 ( 0.0000, 0.0000, 0.0000) 26 O -0.079798 3.165772 25.933575 ( 0.0000, 0.0000, 0.0000) 27 O 4.395577 4.704757 24.662161 ( 0.0000, 0.0000, 0.0000) 28 O 2.011535 4.685381 24.703412 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195673 6.204946 20.162115 ( 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 0.015194 6.207800 23.324214 ( 0.0000, 0.0000, 0.0000) 38 O 3.191516 6.203556 22.673354 ( 0.0000, 0.0000, 0.0000) 39 O 1.248990 7.762099 21.401230 ( 0.0000, 0.0000, 0.0000) 40 O 5.136264 7.760956 21.403726 ( 0.0000, 0.0000, 0.0000) 41 O 0.003726 6.251062 25.744967 ( 0.0000, 0.0000, 0.0000) 42 O 4.416497 7.755898 24.626403 ( 0.0000, 0.0000, 0.0000) 43 O 1.987597 7.756767 24.637044 ( 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 -0.005206 -0.020402 21.425182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192957 1.508950 21.454055 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203100 0.014601 24.926463 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004769 1.492247 24.649802 ( 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 -0.004633 3.098988 21.451663 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192435 4.686574 21.440441 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005589 6.197290 21.448093 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190757 7.768443 21.461512 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207210 6.197968 25.029406 ( 0.0000, 0.0000, 0.0000) 68 O 3.220991 6.265750 26.701471 ( 0.0000, 0.0000, 0.0000) 69 O 3.213017 -0.062821 26.614465 ( 0.0000, 0.0000, 0.0000) 70 O 1.982171 1.571247 24.709562 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007427 7.744227 24.591264 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004280 4.751089 24.604704 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207906 3.163296 24.497274 ( 0.0000, 0.0000, 1.1000) 74 H 0.670557 3.197504 26.557669 ( 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 16:03:44 -3.17 +inf -523.738597 3 1 +0.0002 iter: 2 16:04:38 -4.05 -3.07 -523.752566 2 1 +0.0003 iter: 3 16:05:32 -4.44 -2.86 -523.734726 3 1 +0.0002 iter: 4 16:06:26 -4.77 -3.09 -523.725084 2 1 +0.0002 iter: 5 16:07:20 -5.11 -3.55 -523.724673 2 1 +0.0003 iter: 6 16:08:15 -5.18 -3.53 -523.723492 2 1 +0.0002 iter: 7 16:09:09 -5.37 -3.59 -523.723319 2 1 +0.0002 iter: 8 16:10:03 -5.79 -3.71 -523.723021 2 1 +0.0002 iter: 9 16:10:57 -6.03 -3.81 -523.722990 2 1 +0.0001 iter: 10 16:11:51 -6.12 -3.83 -523.722840 2 1 +0.0002 iter: 11 16:12:45 -6.24 -3.84 -523.722949 2 1 +0.0001 iter: 12 16:13:40 -6.17 -3.86 -523.722769 2 1 +0.0002 iter: 13 16:14:34 -5.89 -3.96 -523.722783 2 1 +0.0001 iter: 14 16:15:28 -5.87 -4.08 -523.722724 2 1 +0.0003 iter: 15 16:16:22 -5.98 -4.05 -523.722858 2 1 +0.0003 iter: 16 16:17:16 -6.27 -4.09 -523.722761 2 1 +0.0004 Converged after 16 iterations. Dipole moment: (-55.841447, -45.416003, -0.219475) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000291) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000064) 13 O ( 0.000000, 0.000000, 0.000006) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000006) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000013) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000006) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000009) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000013) 48 Ru ( 0.000000, 0.000000, 0.000033) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000011) 51 Ru ( 0.000000, 0.000000, -0.000011) 52 Ru ( 0.000000, 0.000000, 0.000025) 53 Ru ( 0.000000, 0.000000, -0.000017) 54 Ru ( 0.000000, 0.000000, 0.000249) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, -0.000008) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, -0.000048) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, -0.000019) 62 Ru ( 0.000000, 0.000000, 0.000045) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000008) 70 O ( 0.000000, 0.000000, 0.000006) 71 Ni ( 0.000000, 0.000000, -0.000145) 72 Ni ( 0.000000, 0.000000, 0.000023) 73 Ni ( 0.000000, 0.000000, 0.000056) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.751802 Potential: -538.452142 External: +0.000000 XC: -389.338948 Entropy (-ST): -0.432988 Local: +24.533022 -------------------------- Free energy: -523.939255 Extrapolated: -523.722761 Dipole-layer corrected work functions: 5.698524, 6.364393 eV Spin contamination: 0.000415 electrons Fermi level: -6.03146 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10168 0.26763 -6.10167 0.26761 0 341 -6.09607 0.26151 -6.09605 0.26148 0 342 -6.00849 0.12905 -6.00850 0.12907 0 343 -5.99169 0.10367 -5.99168 0.10366 1 340 -6.10665 0.27272 -6.10663 0.27270 1 341 -6.07834 0.23954 -6.07828 0.23946 1 342 -6.02520 0.15625 -6.02519 0.15624 1 343 -5.99931 0.11485 -5.99929 0.11483 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00366 0.04946 -0.36009 1 O -0.00066 -0.05649 0.50794 2 O -0.45782 -0.01419 -0.68570 3 O 0.45671 -0.01427 -0.68478 4 O -0.01564 -0.01074 -0.07938 5 O -0.00669 -0.00822 0.47866 6 O 0.00674 0.02239 -0.05181 7 O -0.01254 0.01983 -0.05541 8 O -0.00967 -0.02219 -0.14084 9 O 0.00663 0.00072 0.11997 10 O 0.01851 -0.06806 0.00550 11 O 0.03641 -0.03062 0.01034 12 O -0.00790 -0.01347 0.04424 13 O -0.03052 -0.10584 0.02828 14 O -0.00215 -0.00800 -0.37816 15 O -0.00011 0.00829 0.53022 16 O -0.46211 0.01117 -0.68810 17 O 0.46105 0.01150 -0.68858 18 O -0.00748 -0.06332 -0.10111 19 O -0.01672 -0.11698 0.38677 20 O -0.01551 -0.03917 -0.05165 21 O 0.01475 -0.04128 -0.05936 22 O -0.00118 0.04592 -0.01854 23 O 0.00948 -0.01065 0.05713 24 O -0.02166 0.02747 0.01339 25 O 0.00873 -0.00810 0.00915 26 O 0.03134 -0.02460 0.04055 27 O 0.04622 0.01499 -0.00157 28 O -0.08731 0.02688 0.02357 29 O -0.00352 -0.06049 -0.34568 30 O -0.00038 0.05463 0.52622 31 O -0.45633 0.00299 -0.69523 32 O 0.46120 0.00203 -0.69484 33 O 0.00170 0.02499 0.04586 34 O -0.00926 0.03282 0.58028 35 O 0.01645 0.00666 -0.04008 36 O -0.01820 0.00859 -0.04448 37 O 0.00603 -0.00838 0.12168 38 O -0.02394 0.03474 -0.08522 39 O 0.04253 -0.00559 0.01169 40 O -0.05618 -0.01862 0.01037 41 O -0.00085 0.05679 -0.09143 42 O 0.04491 -0.06443 0.00202 43 O -0.01250 -0.07587 -0.00587 44 O 0.00011 -0.00621 1.40486 45 O 0.00173 -0.00579 1.34436 46 O -0.00072 0.01096 1.40090 47 Ru 0.00056 0.01824 1.69327 48 Ru -0.00275 0.10015 -2.37080 49 Ru 0.00485 0.00477 0.23456 50 Ru 0.01437 0.08840 -0.32301 51 Ru 0.00233 0.06481 0.05955 52 Ru -0.02607 0.11255 -0.03861 53 Ru 0.01255 0.14541 0.10619 54 Ru -0.02148 0.04341 0.03972 55 Ru -0.00098 -0.00059 1.72036 56 Ru 0.00076 -0.06937 -2.35288 57 Ru -0.00049 -0.02695 0.37981 58 Ru 0.01114 0.00882 -0.31242 59 Ru -0.02512 0.05115 0.00730 60 Ru 0.00254 0.10897 0.08024 61 Ru -0.00007 -0.02027 1.69322 62 Ru -0.00339 -0.02855 -2.35653 63 Ru -0.00011 0.00448 0.18748 64 Ru 0.00984 -0.07293 -0.34162 65 Ru 0.01227 -0.00399 -0.05483 66 Ru 0.00071 -0.14958 0.04537 67 Ru 0.00084 0.03301 0.02035 68 O -0.00753 0.01880 -0.12943 69 O 0.00499 0.05164 -0.10401 70 O 0.02796 -0.04914 0.01415 71 Ni -0.00678 -0.01478 0.02843 72 Ni 0.02693 0.01556 -0.02372 73 Ni 0.01509 -0.02363 -0.00930 74 H -0.04379 0.01425 -0.03388 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196184 0.003738 20.161639 ( 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 0.007960 -0.033377 23.353018 ( 0.0000, 0.0000, 0.0000) 9 O 3.189104 -0.001533 22.722776 ( 0.0000, 0.0000, 0.0000) 10 O 1.229589 1.541959 21.428091 ( 0.0000, 0.0000, 0.0000) 11 O 5.153503 1.539841 21.427281 ( 0.0000, 0.0000, 0.0000) 12 O -0.012301 0.057404 25.783043 ( 0.0000, 0.0000, 0.0000) 13 O 4.413484 1.556564 24.669535 ( 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 3.195179 3.102115 20.168647 ( 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 -0.000275 3.071175 23.410844 ( 0.0000, 0.0000, 0.0000) 23 O 3.193651 3.104705 22.559687 ( 0.0000, 0.0000, 0.0000) 24 O 1.237979 4.644468 21.419755 ( 0.0000, 0.0000, 0.0000) 25 O 5.149413 4.645905 21.421711 ( 0.0000, 0.0000, 0.0000) 26 O -0.079860 3.163954 25.933623 ( 0.0000, 0.0000, 0.0000) 27 O 4.396414 4.705128 24.661569 ( 0.0000, 0.0000, 0.0000) 28 O 2.009287 4.686803 24.702800 ( 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 3.195613 6.205401 20.162935 ( 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 0.015465 6.207395 23.325751 ( 0.0000, 0.0000, 0.0000) 38 O 3.191076 6.204516 22.670387 ( 0.0000, 0.0000, 0.0000) 39 O 1.249725 7.761660 21.401682 ( 0.0000, 0.0000, 0.0000) 40 O 5.135362 7.760385 21.404025 ( 0.0000, 0.0000, 0.0000) 41 O 0.003695 6.252560 25.743231 ( 0.0000, 0.0000, 0.0000) 42 O 4.417266 7.753823 24.626513 ( 0.0000, 0.0000, 0.0000) 43 O 1.987256 7.754137 24.636382 ( 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 -0.005113 -0.020087 21.425797 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192768 1.509383 21.453515 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203110 0.015853 24.926742 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004384 1.492379 24.650084 ( 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 -0.004835 3.099314 21.451938 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192408 4.686909 21.440994 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005470 6.197153 21.447626 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190694 7.767632 21.461948 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207078 6.198289 25.029040 ( 0.0000, 0.0000, 0.0000) 68 O 3.220868 6.266207 26.700094 ( 0.0000, 0.0000, 0.0000) 69 O 3.213132 -0.061869 26.613304 ( 0.0000, 0.0000, 0.0000) 70 O 1.982610 1.569792 24.710121 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007273 7.743947 24.591241 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004467 4.751684 24.604042 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207950 3.162835 24.496814 ( 0.0000, 0.0000, 1.1000) 74 H 0.670018 3.197919 26.557246 ( 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 16:19:44 -3.53 +inf -524.014116 3 1 +0.0005 iter: 2 16:20:39 -2.89 -2.40 -527.893219 3 1 +0.0004 iter: 3 16:21:33 -3.08 -1.76 -523.739244 3 1 +0.0007 iter: 4 16:22:27 -3.88 -3.18 -523.735832 2 1 +0.0009 iter: 5 16:23:21 -4.54 -3.26 -523.730216 2 1 +0.0004 iter: 6 16:24:15 -4.95 -3.50 -523.727210 2 1 +0.0002 iter: 7 16:25:10 -5.25 -3.65 -523.727988 2 1 +0.0003 iter: 8 16:26:04 -5.80 -3.60 -523.726710 2 1 +0.0002 iter: 9 16:26:58 -5.78 -3.70 -523.726162 2 1 +0.0000 iter: 10 16:27:52 -6.03 -3.91 -523.726121 2 1 -0.0000 iter: 11 16:28:46 -6.49 -4.02 -523.726155 2 1 +0.0002 Converged after 11 iterations. Dipole moment: (-55.781909, -45.477479, -0.216107) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000156) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000062) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000014) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000014) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000005) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, 0.000017) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000011) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, 0.000019) 53 Ru ( 0.000000, 0.000000, -0.000013) 54 Ru ( 0.000000, 0.000000, 0.000241) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000042) 60 Ru ( 0.000000, 0.000000, 0.000017) 61 Ru ( 0.000000, 0.000000, -0.000011) 62 Ru ( 0.000000, 0.000000, 0.000011) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000009) 66 Ru ( 0.000000, 0.000000, -0.000011) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, 0.000002) 71 Ni ( 0.000000, 0.000000, -0.000143) 72 Ni ( 0.000000, 0.000000, 0.000023) 73 Ni ( 0.000000, 0.000000, -0.000011) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.985830 Potential: -538.631805 External: +0.000000 XC: -389.397382 Entropy (-ST): -0.432466 Local: +24.533436 -------------------------- Free energy: -523.942388 Extrapolated: -523.726155 Dipole-layer corrected work functions: 5.700964, 6.356613 eV Spin contamination: 0.000392 electrons Fermi level: -6.02879 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09889 0.26750 -6.09888 0.26749 0 341 -6.09273 0.26074 -6.09271 0.26073 0 342 -6.00697 0.13087 -6.00698 0.13089 0 343 -5.98907 0.10374 -5.98906 0.10373 1 340 -6.10267 0.27140 -6.10266 0.27139 1 341 -6.07745 0.24193 -6.07743 0.24190 1 342 -6.02194 0.15527 -6.02194 0.15526 1 343 -5.99596 0.11384 -5.99596 0.11383 Gap: 0.055 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00399 0.04740 -0.36055 1 O -0.00044 -0.05557 0.50260 2 O -0.45970 -0.01428 -0.68682 3 O 0.45867 -0.01441 -0.68586 4 O -0.01414 -0.00627 -0.09334 5 O -0.00763 -0.01226 0.46659 6 O 0.00985 0.02040 -0.06366 7 O -0.01570 0.01907 -0.06875 8 O -0.01106 -0.03776 -0.19240 9 O 0.00377 -0.02803 0.18618 10 O 0.03847 -0.11046 0.01219 11 O 0.05237 -0.05127 0.01260 12 O -0.00111 -0.02710 0.02381 13 O -0.02809 -0.20070 0.02839 14 O -0.00154 -0.00345 -0.37852 15 O -0.00018 0.00730 0.52713 16 O -0.46524 0.01078 -0.68957 17 O 0.46418 0.01116 -0.69003 18 O -0.00747 -0.10694 -0.12620 19 O -0.01326 -0.11852 0.38719 20 O -0.01884 -0.03732 -0.04825 21 O 0.01765 -0.03988 -0.05570 22 O -0.00595 0.07188 -0.03496 23 O 0.00642 -0.01991 0.07608 24 O -0.02640 0.02264 0.00925 25 O 0.01134 -0.03242 0.00283 26 O 0.03606 -0.09073 0.04150 27 O 0.04124 0.02609 -0.00464 28 O -0.13322 0.06878 0.01295 29 O -0.00382 -0.06178 -0.34772 30 O -0.00031 0.05449 0.53044 31 O -0.45905 0.00342 -0.69661 32 O 0.46396 0.00253 -0.69615 33 O 0.00063 0.03168 0.04381 34 O -0.01060 0.03616 0.59740 35 O 0.01702 0.00610 -0.04164 36 O -0.01850 0.00730 -0.04750 37 O 0.00100 -0.03429 0.16136 38 O -0.02480 0.04754 -0.18081 39 O 0.05225 -0.01421 0.01017 40 O -0.07207 -0.02319 0.00466 41 O -0.00695 0.08390 -0.11310 42 O 0.06663 -0.14274 -0.00091 43 O -0.02040 -0.16985 -0.01227 44 O 0.00008 -0.00800 1.39712 45 O 0.00186 -0.00425 1.33563 46 O -0.00059 0.01168 1.39121 47 Ru 0.00057 0.01825 1.69128 48 Ru -0.00295 0.10145 -2.38469 49 Ru 0.00486 0.00414 0.22617 50 Ru 0.01422 0.08683 -0.32440 51 Ru 0.00074 0.03702 0.02983 52 Ru -0.01678 0.05368 -0.01667 53 Ru 0.00592 0.06796 0.05272 54 Ru -0.00499 0.03921 -0.00818 55 Ru -0.00093 -0.00032 1.71892 56 Ru 0.00052 -0.07052 -2.36768 57 Ru -0.00134 -0.02805 0.36968 58 Ru 0.01160 0.00533 -0.31289 59 Ru -0.00993 0.02563 -0.00324 60 Ru 0.00126 0.04469 0.03482 61 Ru 0.00000 -0.02056 1.69179 62 Ru -0.00358 -0.02847 -2.37153 63 Ru 0.00002 0.00207 0.19642 64 Ru 0.00893 -0.06710 -0.33749 65 Ru 0.00344 -0.00054 -0.04085 66 Ru 0.00156 -0.04148 0.01435 67 Ru 0.00796 0.00427 0.02327 68 O -0.00416 0.00958 -0.12506 69 O -0.00094 0.02566 -0.08260 70 O 0.03186 -0.12048 0.01485 71 Ni -0.00529 -0.01675 0.01298 72 Ni 0.01853 0.01058 -0.01147 73 Ni 0.00824 -0.00166 -0.01191 74 H -0.02484 0.01165 -0.01877 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195240 0.003175 20.159112 ( 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 0.007322 -0.033958 23.347485 ( 0.0000, 0.0000, 0.0000) 9 O 3.188519 -0.002201 22.727233 ( 0.0000, 0.0000, 0.0000) 10 O 1.230441 1.537973 21.428621 ( 0.0000, 0.0000, 0.0000) 11 O 5.155268 1.537775 21.427536 ( 0.0000, 0.0000, 0.0000) 12 O -0.013138 0.056757 25.785018 ( 0.0000, 0.0000, 0.0000) 13 O 4.412198 1.549836 24.669683 ( 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 3.194922 3.099798 20.163755 ( 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 -0.000953 3.073651 23.409278 ( 0.0000, 0.0000, 0.0000) 23 O 3.193799 3.104005 22.562930 ( 0.0000, 0.0000, 0.0000) 24 O 1.237000 4.645374 21.421143 ( 0.0000, 0.0000, 0.0000) 25 O 5.150055 4.645120 21.422248 ( 0.0000, 0.0000, 0.0000) 26 O -0.080782 3.160861 25.933273 ( 0.0000, 0.0000, 0.0000) 27 O 4.398786 4.705956 24.659742 ( 0.0000, 0.0000, 0.0000) 28 O 2.003761 4.689883 24.701129 ( 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 3.195414 6.206279 20.164105 ( 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 0.017066 6.206792 23.329827 ( 0.0000, 0.0000, 0.0000) 38 O 3.190114 6.207067 22.665651 ( 0.0000, 0.0000, 0.0000) 39 O 1.251815 7.760680 21.402552 ( 0.0000, 0.0000, 0.0000) 40 O 5.133039 7.759052 21.404589 ( 0.0000, 0.0000, 0.0000) 41 O 0.003662 6.255932 25.739036 ( 0.0000, 0.0000, 0.0000) 42 O 4.419637 7.749496 24.626355 ( 0.0000, 0.0000, 0.0000) 43 O 1.985764 7.748661 24.634040 ( 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 -0.004767 -0.019019 21.427435 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192268 1.509846 21.451981 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203361 0.019319 24.927380 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003226 1.493253 24.651344 ( 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 -0.005378 3.100212 21.452698 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192402 4.688883 21.442690 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005113 6.196348 21.446623 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190355 7.766118 21.463366 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207044 6.199210 25.026824 ( 0.0000, 0.0000, 0.0000) 68 O 3.220764 6.266801 26.695690 ( 0.0000, 0.0000, 0.0000) 69 O 3.213706 -0.059138 26.611013 ( 0.0000, 0.0000, 0.0000) 70 O 1.983761 1.566314 24.711908 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006955 7.743167 24.591074 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005037 4.753666 24.601705 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208188 3.160874 24.495457 ( 0.0000, 0.0000, 1.1000) 74 H 0.668151 3.199796 26.555759 ( 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 16:31:15 -2.53 +inf -530.033290 3 1 +0.0001 iter: 2 16:32:09 -1.59 -1.73 -592.979883 35 1 +0.0000 iter: 3 16:33:03 -1.80 -1.29 -523.997353 37 1 +0.0001 iter: 4 16:33:57 -2.84 -2.42 -523.819551 3 1 +0.0001 iter: 5 16:34:52 -3.27 -2.68 -523.777532 2 1 +0.0002 iter: 6 16:35:46 -3.85 -2.91 -523.769811 3 1 +0.0002 iter: 7 16:36:40 -3.86 -2.81 -523.738497 3 1 +0.0002 iter: 8 16:37:34 -4.41 -3.14 -523.729931 2 1 +0.0001 iter: 9 16:38:28 -4.58 -3.34 -523.728334 2 1 +0.0002 iter: 10 16:39:22 -5.15 -3.39 -523.727717 2 1 +0.0001 iter: 11 16:40:16 -5.52 -3.42 -523.728211 2 1 +0.0002 iter: 12 16:41:10 -5.70 -3.43 -523.727289 2 1 +0.0001 iter: 13 16:42:05 -5.70 -3.55 -523.727244 2 1 -0.0001 iter: 14 16:42:59 -5.73 -3.59 -523.726877 2 1 -0.0001 iter: 15 16:43:53 -5.67 -3.64 -523.727151 2 1 -0.0001 iter: 16 16:44:47 -5.77 -3.62 -523.726502 2 1 +0.0000 iter: 17 16:45:41 -5.71 -3.78 -523.726325 2 1 +0.0000 iter: 18 16:46:35 -5.74 -3.83 -523.725972 2 1 +0.0000 iter: 19 16:47:29 -6.10 -3.91 -523.726031 2 1 +0.0001 iter: 20 16:48:23 -6.27 -3.91 -523.725756 2 1 -0.0000 iter: 21 16:49:17 -6.17 -3.99 -523.725686 2 1 +0.0001 iter: 22 16:50:11 -6.32 -4.06 -523.725618 2 1 -0.0001 Converged after 22 iterations. Dipole moment: (-55.656562, -45.815970, -0.214332) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000029) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000039) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000006) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000009) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000012) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, 0.000145) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000031) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, -0.000008) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, -0.000009) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000090) 72 Ni ( 0.000000, 0.000000, -0.000003) 73 Ni ( 0.000000, 0.000000, -0.000064) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.489114 Potential: -539.031751 External: +0.000000 XC: -389.492306 Entropy (-ST): -0.432313 Local: +24.525481 -------------------------- Free energy: -523.941775 Extrapolated: -523.725618 Dipole-layer corrected work functions: 5.697466, 6.347732 eV Spin contamination: 0.000296 electrons Fermi level: -6.02260 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09334 0.26818 -6.09334 0.26818 0 341 -6.08707 0.26135 -6.08707 0.26135 0 342 -6.00061 0.13060 -6.00062 0.13062 0 343 -5.98346 0.10457 -5.98345 0.10456 1 340 -6.09697 0.27190 -6.09697 0.27190 1 341 -6.07023 0.24055 -6.07025 0.24057 1 342 -6.01537 0.15463 -6.01537 0.15464 1 343 -5.98968 0.11370 -5.98968 0.11370 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00391 0.04722 -0.35984 1 O 0.00014 -0.05619 0.49836 2 O -0.46236 -0.01450 -0.68251 3 O 0.46136 -0.01471 -0.68152 4 O 0.01266 -0.01334 0.06117 5 O -0.00732 -0.01585 0.49477 6 O 0.01250 0.01616 -0.07427 7 O -0.01861 0.01539 -0.08121 8 O 0.00275 0.01088 0.10947 9 O 0.01152 -0.01400 -0.01136 10 O -0.00362 0.08132 -0.00198 11 O -0.04208 0.04860 0.00597 12 O 0.01134 -0.01423 -0.05201 13 O 0.05538 0.09918 0.01113 14 O -0.00142 -0.00289 -0.37701 15 O 0.00017 0.00689 0.52522 16 O -0.46838 0.01030 -0.68510 17 O 0.46737 0.01075 -0.68523 18 O 0.00119 0.03457 0.11659 19 O -0.01216 -0.12114 0.39875 20 O -0.02229 -0.03284 -0.04917 21 O 0.02049 -0.03500 -0.05709 22 O 0.00267 -0.02753 0.04371 23 O -0.00530 0.01565 -0.12056 24 O 0.02918 -0.01517 -0.01319 25 O -0.03507 0.01896 -0.00047 26 O -0.03319 0.04277 -0.03804 27 O -0.07218 -0.00976 0.01210 28 O 0.10439 -0.05418 0.00720 29 O -0.00358 -0.06184 -0.34491 30 O -0.00017 0.05509 0.52213 31 O -0.46222 0.00395 -0.69219 32 O 0.46739 0.00316 -0.69149 33 O 0.00351 -0.00812 -0.01929 34 O -0.00946 0.03745 0.56972 35 O 0.01484 0.00308 -0.04534 36 O -0.01707 0.00322 -0.05262 37 O -0.00934 0.04351 -0.12654 38 O 0.00152 -0.03872 0.05101 39 O -0.04987 0.02146 -0.00565 40 O 0.04958 0.02848 -0.00344 41 O -0.00381 -0.06019 0.07948 42 O -0.05832 0.07231 0.00789 43 O 0.05127 0.08118 0.02859 44 O 0.00026 -0.00918 1.40835 45 O 0.00209 -0.00380 1.34590 46 O -0.00065 0.01333 1.39837 47 Ru 0.00051 0.01862 1.70433 48 Ru -0.00348 0.10268 -2.37690 49 Ru 0.00457 0.00136 0.20274 50 Ru 0.01425 0.08419 -0.32698 51 Ru -0.01320 -0.09452 -0.07376 52 Ru 0.02532 -0.00644 0.04142 53 Ru -0.03099 -0.16753 -0.10474 54 Ru 0.03050 -0.05128 -0.06625 55 Ru -0.00081 0.00042 1.73193 56 Ru 0.00002 -0.06930 -2.36017 57 Ru -0.00173 -0.02965 0.31971 58 Ru 0.01228 0.00096 -0.31815 59 Ru 0.03413 -0.06767 -0.02316 60 Ru -0.00370 -0.12487 -0.03316 61 Ru 0.00001 -0.02136 1.70708 62 Ru -0.00399 -0.03098 -2.36397 63 Ru -0.00027 0.00255 0.20572 64 Ru 0.00822 -0.06308 -0.33730 65 Ru -0.01911 0.06258 0.05474 66 Ru 0.01005 0.13552 -0.02572 67 Ru 0.00260 -0.04729 -0.06848 68 O 0.00191 -0.00775 0.03433 69 O -0.01204 -0.03179 0.09126 70 O -0.05196 0.04067 -0.01092 71 Ni 0.00584 0.06634 -0.03131 72 Ni -0.01724 -0.05387 0.04017 73 Ni -0.01544 0.06656 0.02313 74 H 0.02438 0.00233 0.02032 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195798 0.003398 20.159905 ( 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 0.007623 -0.034119 23.349230 ( 0.0000, 0.0000, 0.0000) 9 O 3.189079 -0.002138 22.726779 ( 0.0000, 0.0000, 0.0000) 10 O 1.230460 1.539827 21.428282 ( 0.0000, 0.0000, 0.0000) 11 O 5.154485 1.538964 21.427569 ( 0.0000, 0.0000, 0.0000) 12 O -0.012564 0.057012 25.783645 ( 0.0000, 0.0000, 0.0000) 13 O 4.413005 1.552287 24.670071 ( 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 3.194986 3.100311 20.166018 ( 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 -0.000480 3.072904 23.410132 ( 0.0000, 0.0000, 0.0000) 23 O 3.193738 3.104799 22.560702 ( 0.0000, 0.0000, 0.0000) 24 O 1.237523 4.645033 21.419951 ( 0.0000, 0.0000, 0.0000) 25 O 5.149448 4.645392 21.421802 ( 0.0000, 0.0000, 0.0000) 26 O -0.079807 3.162084 25.933910 ( 0.0000, 0.0000, 0.0000) 27 O 4.397195 4.705806 24.660715 ( 0.0000, 0.0000, 0.0000) 28 O 2.006333 4.688224 24.702609 ( 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 3.195636 6.206306 20.163552 ( 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 0.016146 6.206960 23.328330 ( 0.0000, 0.0000, 0.0000) 38 O 3.190326 6.205777 22.666310 ( 0.0000, 0.0000, 0.0000) 39 O 1.250690 7.761407 21.401908 ( 0.0000, 0.0000, 0.0000) 40 O 5.133980 7.759874 21.404252 ( 0.0000, 0.0000, 0.0000) 41 O 0.003515 6.254348 25.740543 ( 0.0000, 0.0000, 0.0000) 42 O 4.418534 7.750876 24.626269 ( 0.0000, 0.0000, 0.0000) 43 O 1.986979 7.750393 24.635631 ( 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 -0.005152 -0.019869 21.426329 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192518 1.511135 21.452798 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202981 0.016464 24.927050 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004244 1.493055 24.649708 ( 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 -0.004910 3.099447 21.451772 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192392 4.687602 21.441563 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005470 6.197561 21.446844 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190733 7.767359 21.462131 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207173 6.198378 25.027659 ( 0.0000, 0.0000, 0.0000) 68 O 3.221047 6.266726 26.696583 ( 0.0000, 0.0000, 0.0000) 69 O 3.213322 -0.060886 26.611801 ( 0.0000, 0.0000, 0.0000) 70 O 1.983053 1.567206 24.710645 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007135 7.744065 24.591133 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004868 4.751928 24.603435 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208041 3.162793 24.496386 ( 0.0000, 0.0000, 1.1000) 74 H 0.669307 3.198824 26.556739 ( 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 16:52:40 -3.10 +inf -525.078173 3 1 +0.0000 iter: 2 16:53:34 -2.27 -2.07 -541.943737 3 1 -0.0002 iter: 3 16:54:29 -2.44 -1.47 -523.772285 3 1 -0.0001 iter: 4 16:55:23 -3.41 -2.93 -523.749933 2 1 -0.0002 iter: 5 16:56:18 -3.83 -3.12 -523.740193 2 1 -0.0003 iter: 6 16:57:12 -4.48 -3.21 -523.737628 3 1 -0.0002 iter: 7 16:58:07 -4.76 -3.11 -523.730153 2 1 -0.0002 iter: 8 16:59:01 -5.00 -3.47 -523.728515 2 1 -0.0003 iter: 9 16:59:56 -5.10 -3.60 -523.727763 2 1 -0.0000 iter: 10 17:00:50 -5.31 -3.67 -523.728998 2 1 +0.0000 iter: 11 17:01:45 -6.03 -3.55 -523.727650 2 1 -0.0000 iter: 12 17:02:39 -6.12 -3.79 -523.727706 2 1 +0.0001 iter: 13 17:03:34 -6.02 -3.89 -523.727765 2 1 -0.0000 iter: 14 17:04:28 -6.18 -3.93 -523.727693 2 1 +0.0001 iter: 15 17:05:23 -6.38 -4.02 -523.727564 2 1 -0.0001 Converged after 15 iterations. Dipole moment: (-55.763300, -45.453472, -0.215013) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000039) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000055) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000013) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000010) 48 Ru ( 0.000000, 0.000000, 0.000013) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000011) 53 Ru ( 0.000000, 0.000000, -0.000015) 54 Ru ( 0.000000, 0.000000, 0.000204) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000035) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, -0.000011) 62 Ru ( 0.000000, 0.000000, 0.000009) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000011) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000129) 72 Ni ( 0.000000, 0.000000, -0.000042) 73 Ni ( 0.000000, 0.000000, -0.000079) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.923156 Potential: -539.432832 External: +0.000000 XC: -389.518283 Entropy (-ST): -0.431855 Local: +24.516322 -------------------------- Free energy: -523.943491 Extrapolated: -523.727564 Dipole-layer corrected work functions: 5.700180, 6.352512 eV Spin contamination: 0.000425 electrons Fermi level: -6.02635 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09682 0.26789 -6.09681 0.26789 0 341 -6.09089 0.26144 -6.09088 0.26143 0 342 -6.00366 0.12950 -6.00368 0.12953 0 343 -5.98678 0.10396 -5.98678 0.10396 1 340 -6.10106 0.27224 -6.10105 0.27223 1 341 -6.07400 0.24058 -6.07403 0.24062 1 342 -6.01958 0.15541 -6.01959 0.15543 1 343 -5.99382 0.11428 -5.99381 0.11428 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00374 0.04880 -0.35853 1 O 0.00003 -0.05663 0.50831 2 O -0.45765 -0.01440 -0.68717 3 O 0.45660 -0.01455 -0.68619 4 O 0.00508 -0.02474 0.03287 5 O -0.00623 -0.00963 0.50105 6 O 0.01142 0.01833 -0.06189 7 O -0.01720 0.01641 -0.06661 8 O 0.00109 0.01529 0.07464 9 O 0.01099 0.00327 0.01606 10 O -0.00600 0.07051 -0.00203 11 O -0.02876 0.04425 0.00904 12 O 0.00585 -0.03019 -0.05508 13 O 0.04455 0.08359 0.00503 14 O -0.00157 -0.00455 -0.37615 15 O 0.00013 0.00815 0.53860 16 O -0.46289 0.01048 -0.68933 17 O 0.46191 0.01086 -0.68960 18 O 0.00079 0.01664 0.07742 19 O -0.01531 -0.12172 0.40812 20 O -0.01819 -0.03510 -0.04724 21 O 0.01691 -0.03694 -0.05515 22 O 0.00463 -0.01641 0.04686 23 O 0.00075 0.01360 -0.07570 24 O 0.01625 -0.00388 -0.01480 25 O -0.02419 0.02122 -0.00362 26 O -0.02260 0.06758 -0.04013 27 O -0.06305 -0.01192 0.01997 28 O 0.09098 -0.05730 0.02592 29 O -0.00371 -0.06219 -0.34494 30 O -0.00019 0.05445 0.52820 31 O -0.45707 0.00372 -0.69624 32 O 0.46203 0.00289 -0.69564 33 O 0.00291 0.00560 -0.02081 34 O -0.00953 0.03775 0.57674 35 O 0.01738 0.00458 -0.04382 36 O -0.01946 0.00547 -0.04882 37 O -0.00215 0.02882 -0.06253 38 O -0.01040 -0.03841 0.03260 39 O -0.03761 0.02245 -0.00444 40 O 0.02904 0.02536 -0.00188 41 O 0.00048 -0.05653 0.03174 42 O -0.04637 0.07369 0.00979 43 O 0.04910 0.07650 0.02123 44 O 0.00028 -0.00765 1.40308 45 O 0.00193 -0.00449 1.34105 46 O -0.00066 0.01210 1.39475 47 Ru 0.00049 0.01820 1.68684 48 Ru -0.00305 0.10297 -2.37520 49 Ru 0.00369 0.00459 0.22040 50 Ru 0.01436 0.08215 -0.31962 51 Ru 0.00551 0.00223 -0.01147 52 Ru 0.00462 -0.04759 0.01525 53 Ru 0.00531 0.00638 -0.04740 54 Ru -0.00631 -0.03419 -0.00189 55 Ru -0.00096 0.00034 1.71395 56 Ru 0.00034 -0.06984 -2.35755 57 Ru -0.00132 -0.03611 0.34376 58 Ru 0.01175 0.00426 -0.30859 59 Ru -0.00028 0.00133 0.00277 60 Ru -0.00330 0.00693 0.00639 61 Ru 0.00000 -0.02092 1.68888 62 Ru -0.00363 -0.03066 -2.36124 63 Ru -0.00033 0.00583 0.19936 64 Ru 0.00987 -0.06431 -0.33891 65 Ru 0.00306 -0.01220 0.02400 66 Ru -0.00897 0.02464 0.01738 67 Ru -0.00291 -0.00308 -0.07260 68 O 0.00254 0.00224 0.02114 69 O -0.00717 -0.00561 0.04955 70 O -0.05674 0.03688 -0.02093 71 Ni 0.00078 0.01336 -0.01657 72 Ni -0.00117 -0.00644 0.00095 73 Ni -0.00543 0.00144 0.00420 74 H 0.01994 -0.00141 0.01637 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196544 0.003716 20.161468 ( 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 0.008076 -0.033985 23.352818 ( 0.0000, 0.0000, 0.0000) 9 O 3.189758 -0.001376 22.725022 ( 0.0000, 0.0000, 0.0000) 10 O 1.230057 1.543271 21.427826 ( 0.0000, 0.0000, 0.0000) 11 O 5.153110 1.541074 21.427644 ( 0.0000, 0.0000, 0.0000) 12 O -0.011856 0.057128 25.780926 ( 0.0000, 0.0000, 0.0000) 13 O 4.414447 1.556717 24.669997 ( 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 3.195084 3.101890 20.169615 ( 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 0.000232 3.071846 23.411613 ( 0.0000, 0.0000, 0.0000) 23 O 3.193683 3.106192 22.557691 ( 0.0000, 0.0000, 0.0000) 24 O 1.238300 4.644555 21.418312 ( 0.0000, 0.0000, 0.0000) 25 O 5.148612 4.646143 21.421171 ( 0.0000, 0.0000, 0.0000) 26 O -0.078993 3.164664 25.933934 ( 0.0000, 0.0000, 0.0000) 27 O 4.394793 4.704966 24.662153 ( 0.0000, 0.0000, 0.0000) 28 O 2.010958 4.685129 24.704771 ( 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 3.195906 6.206524 20.162473 ( 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 0.015119 6.207245 23.325759 ( 0.0000, 0.0000, 0.0000) 38 O 3.190610 6.204023 22.668469 ( 0.0000, 0.0000, 0.0000) 39 O 1.248801 7.762589 21.400984 ( 0.0000, 0.0000, 0.0000) 40 O 5.135605 7.761221 21.403789 ( 0.0000, 0.0000, 0.0000) 41 O 0.003383 6.251659 25.742741 ( 0.0000, 0.0000, 0.0000) 42 O 4.416736 7.753798 24.626300 ( 0.0000, 0.0000, 0.0000) 43 O 1.988929 7.754038 24.637690 ( 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 -0.005340 -0.019979 21.425305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192705 1.511400 21.453931 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202932 0.014502 24.926402 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004998 1.492274 24.647945 ( 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 -0.004626 3.099132 21.451010 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192282 4.687240 21.440537 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005648 6.198147 21.447199 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190841 7.768276 21.461280 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207283 6.197524 25.027861 ( 0.0000, 0.0000, 0.0000) 68 O 3.221502 6.266394 26.698437 ( 0.0000, 0.0000, 0.0000) 69 O 3.212867 -0.063075 26.613394 ( 0.0000, 0.0000, 0.0000) 70 O 1.981553 1.569128 24.708703 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007370 7.744787 24.590943 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004701 4.750323 24.605137 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207847 3.164233 24.497492 ( 0.0000, 0.0000, 1.1000) 74 H 0.670800 3.197784 26.557984 ( 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 17:07:51 -3.10 +inf -524.428461 2 1 +0.0000 iter: 2 17:08:45 -2.54 -2.22 -533.403958 3 1 -0.0002 iter: 3 17:09:40 -2.74 -1.58 -523.750282 3 1 -0.0001 iter: 4 17:10:34 -3.50 -2.96 -523.734121 2 1 -0.0002 iter: 5 17:11:28 -4.01 -3.26 -523.730743 2 1 -0.0003 iter: 6 17:12:22 -4.66 -3.38 -523.732395 3 1 -0.0001 iter: 7 17:13:16 -4.84 -3.16 -523.726554 2 1 -0.0001 iter: 8 17:14:10 -5.27 -3.59 -523.726048 2 1 -0.0001 iter: 9 17:15:04 -5.39 -3.65 -523.725419 2 1 -0.0001 iter: 10 17:15:58 -5.47 -3.70 -523.725649 2 1 -0.0002 iter: 11 17:16:52 -6.09 -3.70 -523.725389 2 1 -0.0002 iter: 12 17:17:47 -6.22 -3.85 -523.725473 2 1 -0.0001 iter: 13 17:18:41 -6.04 -3.90 -523.725583 2 1 +0.0001 iter: 14 17:19:35 -5.82 -3.94 -523.725465 2 1 +0.0001 iter: 15 17:20:29 -6.02 -3.92 -523.725976 2 1 +0.0000 iter: 16 17:21:23 -5.98 -3.82 -523.725537 2 1 -0.0001 iter: 17 17:22:17 -6.13 -4.20 -523.725475 2 1 -0.0001 Converged after 17 iterations. Dipole moment: (-55.884399, -45.232522, -0.218741) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000026) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000043) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000009) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000007) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, -0.000010) 54 Ru ( 0.000000, 0.000000, 0.000173) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000026) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, -0.000008) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000014) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, -0.000111) 72 Ni ( 0.000000, 0.000000, -0.000016) 73 Ni ( 0.000000, 0.000000, -0.000049) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.321264 Potential: -538.912573 External: +0.000000 XC: -389.439327 Entropy (-ST): -0.432483 Local: +24.521403 -------------------------- Free energy: -523.941717 Extrapolated: -523.725475 Dipole-layer corrected work functions: 5.697872, 6.361514 eV Spin contamination: 0.000323 electrons Fermi level: -6.02969 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10016 0.26789 -6.10016 0.26789 0 341 -6.09453 0.26176 -6.09453 0.26176 0 342 -6.00586 0.12768 -6.00587 0.12770 0 343 -5.98990 0.10363 -5.98989 0.10363 1 340 -6.10528 0.27311 -6.10529 0.27311 1 341 -6.07640 0.23930 -6.07641 0.23931 1 342 -6.02349 0.15634 -6.02350 0.15635 1 343 -5.99770 0.11510 -5.99771 0.11510 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00358 0.04910 -0.35721 1 O -0.00067 -0.05724 0.50663 2 O -0.45775 -0.01447 -0.68553 3 O 0.45661 -0.01450 -0.68463 4 O -0.01228 0.00225 -0.01896 5 O -0.00754 -0.00409 0.47981 6 O 0.00914 0.02167 -0.05494 7 O -0.01468 0.01893 -0.05850 8 O -0.00373 0.00228 -0.08028 9 O 0.00003 0.01667 0.04308 10 O 0.00087 -0.04879 0.00795 11 O 0.02728 -0.02573 0.01025 12 O -0.00259 -0.02354 0.03046 13 O -0.04049 -0.03532 0.01376 14 O -0.00224 -0.00576 -0.37551 15 O 0.00002 0.00841 0.53302 16 O -0.46247 0.01093 -0.68748 17 O 0.46151 0.01121 -0.68797 18 O -0.00442 -0.02347 -0.07004 19 O -0.01691 -0.11881 0.38564 20 O -0.01757 -0.03793 -0.04592 21 O 0.01674 -0.03956 -0.05348 22 O 0.00076 0.02507 -0.01926 23 O 0.00854 -0.00413 0.08325 24 O -0.02891 0.02408 0.00860 25 O 0.02723 -0.00157 0.00467 26 O 0.01292 -0.00798 0.01459 27 O 0.04698 0.00459 -0.01278 28 O -0.06082 0.01667 0.00128 29 O -0.00347 -0.06168 -0.34359 30 O -0.00049 0.05487 0.52567 31 O -0.45660 0.00347 -0.69486 32 O 0.46139 0.00256 -0.69443 33 O -0.00205 0.01074 0.01519 34 O -0.01045 0.03678 0.57564 35 O 0.01778 0.00613 -0.04202 36 O -0.01950 0.00767 -0.04584 37 O 0.00882 -0.00324 0.06883 38 O -0.02123 0.01777 -0.01835 39 O 0.03392 0.00043 0.01168 40 O -0.03575 -0.00746 0.00834 41 O 0.00153 0.03174 -0.04827 42 O 0.04293 -0.03237 -0.00017 43 O -0.03532 -0.04166 -0.00938 44 O 0.00010 -0.00698 1.41035 45 O 0.00185 -0.00500 1.34794 46 O -0.00074 0.01116 1.40326 47 Ru 0.00052 0.01821 1.69276 48 Ru -0.00270 0.10216 -2.36687 49 Ru 0.00470 0.00560 0.23176 50 Ru 0.01427 0.08513 -0.32090 51 Ru 0.00521 0.06522 0.04019 52 Ru -0.01329 -0.02122 -0.01127 53 Ru 0.02249 0.12643 0.05453 54 Ru -0.02474 0.02881 0.04096 55 Ru -0.00098 -0.00026 1.72080 56 Ru 0.00061 -0.07030 -2.34912 57 Ru -0.00105 -0.03320 0.37109 58 Ru 0.01138 0.00668 -0.31086 59 Ru -0.02246 0.05948 0.02245 60 Ru 0.00060 0.07049 0.02554 61 Ru -0.00007 -0.02048 1.69370 62 Ru -0.00327 -0.02936 -2.35277 63 Ru 0.00033 0.00680 0.19170 64 Ru 0.00989 -0.06908 -0.34074 65 Ru 0.00791 -0.02963 -0.01705 66 Ru -0.01161 -0.03480 0.04223 67 Ru 0.00333 0.02791 -0.00575 68 O -0.00414 0.00810 -0.06312 69 O 0.00138 0.03776 -0.05819 70 O 0.03825 -0.00886 0.01028 71 Ni -0.00040 -0.03508 0.00955 72 Ni 0.01806 0.02600 -0.03462 73 Ni 0.01263 -0.05753 -0.01658 74 H -0.02689 0.00693 -0.02153 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196156 0.003603 20.161021 ( 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 0.007855 -0.033905 23.351158 ( 0.0000, 0.0000, 0.0000) 9 O 3.189410 -0.001495 22.725625 ( 0.0000, 0.0000, 0.0000) 10 O 1.230113 1.541784 21.428081 ( 0.0000, 0.0000, 0.0000) 11 O 5.153735 1.540176 21.427680 ( 0.0000, 0.0000, 0.0000) 12 O -0.012251 0.056971 25.782217 ( 0.0000, 0.0000, 0.0000) 13 O 4.413765 1.554936 24.669941 ( 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 3.195017 3.101412 20.167910 ( 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 -0.000099 3.072444 23.410942 ( 0.0000, 0.0000, 0.0000) 23 O 3.193757 3.105689 22.559398 ( 0.0000, 0.0000, 0.0000) 24 O 1.237867 4.644933 21.419161 ( 0.0000, 0.0000, 0.0000) 25 O 5.149059 4.645975 21.421552 ( 0.0000, 0.0000, 0.0000) 26 O -0.079650 3.163477 25.933646 ( 0.0000, 0.0000, 0.0000) 27 O 4.396093 4.705124 24.661268 ( 0.0000, 0.0000, 0.0000) 28 O 2.008825 4.686378 24.703669 ( 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 3.195761 6.206557 20.163022 ( 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 0.015792 6.207141 23.326813 ( 0.0000, 0.0000, 0.0000) 38 O 3.190362 6.205021 22.667805 ( 0.0000, 0.0000, 0.0000) 39 O 1.249684 7.762097 21.401485 ( 0.0000, 0.0000, 0.0000) 40 O 5.134853 7.760628 21.404075 ( 0.0000, 0.0000, 0.0000) 41 O 0.003485 6.252956 25.741568 ( 0.0000, 0.0000, 0.0000) 42 O 4.417624 7.752622 24.626304 ( 0.0000, 0.0000, 0.0000) 43 O 1.988010 7.752530 24.636637 ( 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 -0.005194 -0.019637 21.425790 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192598 1.510675 21.453552 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203115 0.016119 24.926576 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004411 1.492500 24.648995 ( 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 -0.004867 3.099598 21.451575 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192296 4.687827 21.441300 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005524 6.197707 21.447194 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190646 7.767873 21.462221 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207244 6.198044 25.027131 ( 0.0000, 0.0000, 0.0000) 68 O 3.221316 6.266489 26.697252 ( 0.0000, 0.0000, 0.0000) 69 O 3.213130 -0.061762 26.612710 ( 0.0000, 0.0000, 0.0000) 70 O 1.982260 1.568449 24.709666 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007297 7.744353 24.590802 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004839 4.751244 24.603969 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207955 3.163096 24.496912 ( 0.0000, 0.0000, 1.1000) 74 H 0.669903 3.198563 26.557244 ( 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 17:24:45 -3.67 +inf -523.787824 3 1 -0.0001 iter: 2 17:25:40 -3.46 -2.71 -524.598224 3 1 -0.0000 iter: 3 17:26:34 -3.76 -2.16 -523.739432 2 1 -0.0002 iter: 4 17:27:28 -4.22 -3.09 -523.727890 2 1 -0.0003 iter: 5 17:28:23 -4.86 -3.68 -523.727653 2 1 -0.0002 iter: 6 17:29:17 -5.32 -3.76 -523.727529 2 1 +0.0001 iter: 7 17:30:11 -5.48 -3.90 -523.727573 2 1 +0.0001 iter: 8 17:31:05 -6.37 -3.71 -523.727433 2 1 +0.0001 iter: 9 17:31:59 -6.47 -4.00 -523.727396 2 1 +0.0003 Converged after 9 iterations. Dipole moment: (-55.812223, -45.438876, -0.216998) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000223) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000028) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000005) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000019) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, 0.000106) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000018) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000018) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000062) 72 Ni ( 0.000000, 0.000000, 0.000030) 73 Ni ( 0.000000, 0.000000, 0.000050) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.167705 Potential: -538.766421 External: +0.000000 XC: -389.451152 Entropy (-ST): -0.431983 Local: +24.538464 -------------------------- Free energy: -523.943387 Extrapolated: -523.727396 Dipole-layer corrected work functions: 5.698820, 6.357174 eV Spin contamination: 0.000145 electrons Fermi level: -6.02800 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09847 0.26789 -6.09845 0.26788 0 341 -6.09277 0.26169 -6.09276 0.26168 0 342 -6.00447 0.12817 -6.00447 0.12817 0 343 -5.98822 0.10367 -5.98822 0.10366 1 340 -6.10334 0.27286 -6.10332 0.27285 1 341 -6.07503 0.23975 -6.07499 0.23969 1 342 -6.02156 0.15595 -6.02155 0.15593 1 343 -5.99580 0.11479 -5.99579 0.11477 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00395 0.04790 -0.36210 1 O -0.00051 -0.05584 0.50263 2 O -0.45689 -0.01444 -0.68724 3 O 0.45583 -0.01451 -0.68639 4 O -0.01430 0.03211 -0.03389 5 O -0.00885 -0.01065 0.46225 6 O 0.01241 0.01984 -0.06502 7 O -0.01801 0.01836 -0.07048 8 O -0.00829 -0.01257 -0.15906 9 O -0.00565 -0.00100 0.05942 10 O 0.01704 -0.12229 0.00925 11 O 0.05005 -0.06840 0.00370 12 O -0.00373 -0.00963 0.04460 13 O -0.07167 -0.12698 0.01517 14 O -0.00211 -0.00383 -0.38059 15 O -0.00001 0.00746 0.52179 16 O -0.46223 0.01075 -0.68976 17 O 0.46122 0.01105 -0.69016 18 O -0.00558 -0.05488 -0.13026 19 O -0.01323 -0.11883 0.37222 20 O -0.01874 -0.03619 -0.04824 21 O 0.01754 -0.03847 -0.05593 22 O -0.00498 0.04900 -0.06787 23 O 0.00561 -0.01102 0.15437 24 O -0.04138 0.02785 0.02195 25 O 0.04375 -0.02493 0.00993 26 O 0.02355 -0.09697 0.03831 27 O 0.10712 0.02053 -0.03865 28 O -0.17178 0.08299 -0.03001 29 O -0.00358 -0.06164 -0.34865 30 O -0.00043 0.05421 0.52768 31 O -0.45644 0.00361 -0.69692 32 O 0.46136 0.00275 -0.69641 33 O -0.00377 -0.00266 0.03580 34 O -0.01068 0.03919 0.58264 35 O 0.01800 0.00572 -0.04252 36 O -0.01941 0.00664 -0.04869 37 O 0.00918 -0.03884 0.11404 38 O -0.01685 0.05112 -0.06489 39 O 0.07145 -0.02345 0.01457 40 O -0.06323 -0.03015 0.00570 41 O -0.00130 0.08863 -0.07929 42 O 0.08298 -0.12156 -0.01242 43 O -0.08221 -0.14738 -0.03020 44 O 0.00009 -0.00769 1.41020 45 O 0.00197 -0.00437 1.34789 46 O -0.00069 0.01155 1.40264 47 Ru 0.00058 0.01839 1.69273 48 Ru -0.00308 0.10161 -2.37115 49 Ru 0.00479 0.00424 0.22470 50 Ru 0.01423 0.08600 -0.32774 51 Ru 0.00111 0.03410 0.01618 52 Ru -0.00958 -0.00122 -0.00596 53 Ru 0.01202 0.05889 0.03157 54 Ru -0.00712 0.02357 -0.00475 55 Ru -0.00088 -0.00028 1.71989 56 Ru 0.00031 -0.06963 -2.35366 57 Ru -0.00185 -0.03238 0.36837 58 Ru 0.01173 0.00514 -0.31819 59 Ru -0.00792 0.02715 0.00613 60 Ru -0.00180 0.02246 -0.00572 61 Ru -0.00004 -0.02069 1.69327 62 Ru -0.00356 -0.02949 -2.35638 63 Ru 0.00042 0.00607 0.19570 64 Ru 0.00859 -0.06804 -0.34104 65 Ru 0.00104 -0.00704 -0.02352 66 Ru -0.00425 0.00131 0.00190 67 Ru 0.00167 0.01063 0.01090 68 O -0.00642 -0.00159 -0.07986 69 O 0.00005 0.02904 -0.05960 70 O 0.09109 -0.05665 0.02874 71 Ni 0.00133 -0.03262 0.00368 72 Ni 0.01448 0.01929 -0.02529 73 Ni 0.00826 -0.03046 -0.01732 74 H -0.01786 0.00987 -0.01431 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195813 0.004063 20.160356 ( 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 0.007604 -0.034169 23.347358 ( 0.0000, 0.0000, 0.0000) 9 O 3.189272 -0.001911 22.727594 ( 0.0000, 0.0000, 0.0000) 10 O 1.230579 1.538993 21.428360 ( 0.0000, 0.0000, 0.0000) 11 O 5.154834 1.538625 21.427797 ( 0.0000, 0.0000, 0.0000) 12 O -0.012383 0.056632 25.783488 ( 0.0000, 0.0000, 0.0000) 13 O 4.412381 1.551940 24.670424 ( 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 3.194901 3.099737 20.165132 ( 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 -0.000339 3.073454 23.409623 ( 0.0000, 0.0000, 0.0000) 23 O 3.193890 3.105050 22.562702 ( 0.0000, 0.0000, 0.0000) 24 O 1.237020 4.645677 21.419912 ( 0.0000, 0.0000, 0.0000) 25 O 5.149853 4.645510 21.421935 ( 0.0000, 0.0000, 0.0000) 26 O -0.079550 3.161059 25.934167 ( 0.0000, 0.0000, 0.0000) 27 O 4.398180 4.705734 24.660457 ( 0.0000, 0.0000, 0.0000) 28 O 2.004937 4.688515 24.702827 ( 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 3.195662 6.206325 20.164163 ( 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 0.016016 6.206351 23.329255 ( 0.0000, 0.0000, 0.0000) 38 O 3.190021 6.206014 22.666075 ( 0.0000, 0.0000, 0.0000) 39 O 1.251341 7.761485 21.401976 ( 0.0000, 0.0000, 0.0000) 40 O 5.133358 7.759903 21.404251 ( 0.0000, 0.0000, 0.0000) 41 O 0.003551 6.255024 25.739702 ( 0.0000, 0.0000, 0.0000) 42 O 4.419020 7.749960 24.626132 ( 0.0000, 0.0000, 0.0000) 43 O 1.986570 7.749080 24.635869 ( 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 -0.005163 -0.019219 21.425993 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192407 1.510525 21.453472 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203396 0.017284 24.927002 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004296 1.492859 24.649170 ( 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 -0.005019 3.099994 21.451764 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192300 4.688076 21.441632 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005515 6.197422 21.446943 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190574 7.768061 21.462483 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207295 6.198106 25.027129 ( 0.0000, 0.0000, 0.0000) 68 O 3.220995 6.266450 26.695548 ( 0.0000, 0.0000, 0.0000) 69 O 3.213126 -0.060971 26.611566 ( 0.0000, 0.0000, 0.0000) 70 O 1.984008 1.567076 24.710466 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007320 7.743709 24.590845 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005115 4.751677 24.603396 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208105 3.162547 24.496464 ( 0.0000, 0.0000, 1.1000) 74 H 0.669490 3.198875 26.556894 ( 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 17:34:29 -3.46 +inf -523.805738 3 1 +0.0005 iter: 2 17:35:23 -3.42 -2.69 -524.656003 3 1 +0.0004 iter: 3 17:36:17 -3.60 -2.11 -523.732065 3 1 +0.0006 iter: 4 17:37:11 -4.22 -3.33 -523.731731 2 1 +0.0008 iter: 5 17:38:05 -5.00 -3.29 -523.728072 2 1 +0.0004 iter: 6 17:38:59 -5.22 -3.64 -523.727934 2 1 +0.0002 iter: 7 17:39:54 -5.73 -3.73 -523.727713 2 1 +0.0001 iter: 8 17:40:48 -5.94 -3.86 -523.727705 2 1 +0.0002 iter: 9 17:41:42 -6.09 -3.85 -523.727483 2 1 +0.0000 iter: 10 17:42:36 -6.54 -3.87 -523.727468 2 1 +0.0001 iter: 11 17:43:30 -6.53 -4.00 -523.727342 2 1 -0.0001 Converged after 11 iterations. Dipole moment: (-55.797356, -45.565701, -0.214667) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000025) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000030) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000018) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, 0.000012) 53 Ru ( 0.000000, 0.000000, -0.000008) 54 Ru ( 0.000000, 0.000000, 0.000124) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000025) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, -0.000085) 72 Ni ( 0.000000, 0.000000, 0.000015) 73 Ni ( 0.000000, 0.000000, -0.000043) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.426545 Potential: -538.982525 External: +0.000000 XC: -389.489253 Entropy (-ST): -0.431736 Local: +24.533760 -------------------------- Free energy: -523.943210 Extrapolated: -523.727342 Dipole-layer corrected work functions: 5.699126, 6.350407 eV Spin contamination: 0.000271 electrons Fermi level: -6.02477 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09525 0.26791 -6.09526 0.26791 0 341 -6.08930 0.26142 -6.08931 0.26143 0 342 -6.00187 0.12916 -6.00188 0.12917 0 343 -5.98518 0.10393 -5.98518 0.10393 1 340 -6.09952 0.27228 -6.09953 0.27229 1 341 -6.07261 0.24083 -6.07261 0.24083 1 342 -6.01786 0.15517 -6.01786 0.15517 1 343 -5.99219 0.11421 -5.99219 0.11422 Gap: 0.055 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00378 0.04740 -0.35920 1 O -0.00027 -0.05584 0.50435 2 O -0.45898 -0.01431 -0.68533 3 O 0.45795 -0.01445 -0.68440 4 O -0.00350 0.00950 -0.01145 5 O -0.00736 -0.01178 0.47019 6 O 0.01340 0.01800 -0.06683 7 O -0.01928 0.01622 -0.07263 8 O -0.00453 0.00410 -0.09648 9 O 0.00271 -0.02155 0.07970 10 O 0.02362 -0.06348 0.00295 11 O 0.02793 -0.03109 0.00531 12 O 0.00592 -0.02262 -0.01130 13 O -0.01426 -0.08754 0.01947 14 O -0.00198 -0.00145 -0.37784 15 O 0.00008 0.00770 0.52413 16 O -0.46471 0.01033 -0.68773 17 O 0.46374 0.01070 -0.68804 18 O -0.00133 -0.05649 -0.03424 19 O -0.01235 -0.12173 0.39255 20 O -0.01920 -0.03454 -0.04662 21 O 0.01767 -0.03638 -0.05459 22 O -0.00028 0.01647 -0.02494 23 O -0.00366 -0.01704 0.06859 24 O -0.01846 0.01689 0.00594 25 O 0.01633 -0.01696 0.00621 26 O -0.00254 -0.06732 -0.00184 27 O 0.03964 0.01673 -0.01214 28 O -0.10440 0.05313 -0.00873 29 O -0.00375 -0.06256 -0.34610 30 O -0.00026 0.05380 0.53162 31 O -0.45890 0.00384 -0.69455 32 O 0.46389 0.00301 -0.69398 33 O -0.00077 -0.01184 0.02497 34 O -0.01077 0.04104 0.59216 35 O 0.01713 0.00516 -0.03994 36 O -0.01901 0.00591 -0.04596 37 O 0.00286 -0.01673 0.05468 38 O -0.00962 0.00563 -0.06173 39 O 0.03991 -0.01384 0.00561 40 O -0.03610 -0.01045 0.00055 41 O 0.00083 0.04611 -0.03803 42 O 0.03537 -0.06942 -0.00813 43 O -0.04078 -0.10582 -0.01268 44 O 0.00020 -0.00844 1.40572 45 O 0.00199 -0.00429 1.34408 46 O -0.00062 0.01261 1.39749 47 Ru 0.00051 0.01846 1.69434 48 Ru -0.00326 0.10258 -2.37602 49 Ru 0.00428 0.00635 0.22236 50 Ru 0.01444 0.08463 -0.32457 51 Ru 0.00546 -0.02258 -0.00884 52 Ru 0.00412 -0.00830 0.00216 53 Ru -0.00277 -0.02076 -0.04736 54 Ru 0.00500 -0.02375 0.00073 55 Ru -0.00089 0.00024 1.72188 56 Ru 0.00012 -0.06892 -2.35752 57 Ru -0.00161 -0.03927 0.35203 58 Ru 0.01228 0.00300 -0.31423 59 Ru 0.00570 -0.01606 -0.00121 60 Ru -0.00253 -0.01469 0.00164 61 Ru -0.00001 -0.02117 1.69581 62 Ru -0.00370 -0.03099 -2.36045 63 Ru 0.00019 0.00602 0.20044 64 Ru 0.00892 -0.06532 -0.33782 65 Ru 0.00033 0.00732 0.01205 66 Ru -0.00220 0.01597 0.01098 67 Ru -0.00956 0.00473 -0.06884 68 O -0.00335 -0.00588 -0.01495 69 O -0.00938 -0.00647 0.00357 70 O 0.02664 -0.05492 0.00964 71 Ni 0.00150 -0.00613 -0.01609 72 Ni 0.00270 0.01240 -0.00478 73 Ni -0.00491 0.00790 0.00110 74 H 0.01644 -0.00011 0.01338 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195671 0.004873 20.159432 ( 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 0.007395 -0.034520 23.341797 ( 0.0000, 0.0000, 0.0000) 9 O 3.189388 -0.002872 22.731152 ( 0.0000, 0.0000, 0.0000) 10 O 1.231758 1.535415 21.428476 ( 0.0000, 0.0000, 0.0000) 11 O 5.156344 1.536834 21.427944 ( 0.0000, 0.0000, 0.0000) 12 O -0.012221 0.056044 25.783640 ( 0.0000, 0.0000, 0.0000) 13 O 4.411143 1.547050 24.671055 ( 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 3.194787 3.096974 20.162581 ( 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 -0.000379 3.074709 23.407975 ( 0.0000, 0.0000, 0.0000) 23 O 3.193802 3.104571 22.566526 ( 0.0000, 0.0000, 0.0000) 24 O 1.236088 4.646510 21.420238 ( 0.0000, 0.0000, 0.0000) 25 O 5.150649 4.644555 21.422254 ( 0.0000, 0.0000, 0.0000) 26 O -0.078958 3.156972 25.935141 ( 0.0000, 0.0000, 0.0000) 27 O 4.400623 4.706520 24.659604 ( 0.0000, 0.0000, 0.0000) 28 O 1.999266 4.691369 24.702329 ( 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 3.195653 6.206120 20.165548 ( 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 0.016145 6.204891 23.332643 ( 0.0000, 0.0000, 0.0000) 38 O 3.189776 6.207027 22.662694 ( 0.0000, 0.0000, 0.0000) 39 O 1.253413 7.760670 21.402183 ( 0.0000, 0.0000, 0.0000) 40 O 5.131377 7.759151 21.404246 ( 0.0000, 0.0000, 0.0000) 41 O 0.003566 6.257901 25.737223 ( 0.0000, 0.0000, 0.0000) 42 O 4.421067 7.745748 24.625554 ( 0.0000, 0.0000, 0.0000) 43 O 1.984603 7.743305 24.635276 ( 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 -0.005067 -0.019703 21.425451 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192423 1.510799 21.453734 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203516 0.016557 24.925900 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004601 1.492562 24.648589 ( 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 -0.004845 3.099476 21.451490 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192200 4.688397 21.441726 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005564 6.197745 21.446928 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190584 7.768102 21.462705 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206979 6.198137 25.025827 ( 0.0000, 0.0000, 0.0000) 68 O 3.220851 6.265977 26.693300 ( 0.0000, 0.0000, 0.0000) 69 O 3.212830 -0.061267 26.610574 ( 0.0000, 0.0000, 0.0000) 70 O 1.985893 1.564129 24.710835 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007454 7.743318 24.590218 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005327 4.751825 24.603206 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207988 3.163185 24.496597 ( 0.0000, 0.0000, 1.1000) 74 H 0.669834 3.199049 26.557186 ( 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 17:45:59 -3.09 +inf -524.723839 4 1 +0.0000 iter: 2 17:46:53 -2.36 -2.12 -538.731212 4 1 -0.0001 iter: 3 17:47:48 -2.53 -1.50 -523.803216 3 1 -0.0001 iter: 4 17:48:42 -3.60 -2.77 -523.751208 2 1 -0.0002 iter: 5 17:49:36 -4.10 -3.10 -523.749243 2 1 -0.0001 iter: 6 17:50:31 -4.35 -3.07 -523.727926 2 1 -0.0002 iter: 7 17:51:25 -4.89 -3.28 -523.725663 2 1 -0.0001 iter: 8 17:52:19 -5.04 -3.47 -523.724770 2 1 -0.0001 iter: 9 17:53:13 -5.13 -3.45 -523.723705 2 1 -0.0001 iter: 10 17:54:08 -5.96 -3.73 -523.723636 2 1 -0.0001 iter: 11 17:55:02 -5.91 -3.66 -523.723598 2 1 -0.0002 iter: 12 17:55:56 -6.11 -3.77 -523.723455 2 1 -0.0001 iter: 13 17:56:50 -6.13 -3.84 -523.723476 2 1 -0.0000 iter: 14 17:57:45 -6.21 -3.85 -523.723249 2 1 -0.0001 iter: 15 17:58:39 -6.32 -3.83 -523.723266 2 1 -0.0001 iter: 16 17:59:33 -6.09 -3.96 -523.723081 2 1 -0.0002 iter: 17 18:00:27 -6.03 -4.09 -523.722993 2 1 -0.0001 Converged after 17 iterations. Dipole moment: (-55.866939, -45.394102, -0.215664) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000048) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000062) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000015) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000006) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, 0.000011) 53 Ru ( 0.000000, 0.000000, -0.000018) 54 Ru ( 0.000000, 0.000000, 0.000233) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000019) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000029) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, -0.000009) 62 Ru ( 0.000000, 0.000000, 0.000031) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000013) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000005) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000147) 72 Ni ( 0.000000, 0.000000, -0.000042) 73 Ni ( 0.000000, 0.000000, -0.000087) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.836911 Potential: -539.336808 External: +0.000000 XC: -389.533713 Entropy (-ST): -0.431324 Local: +24.526279 -------------------------- Free energy: -523.938655 Extrapolated: -523.722993 Dipole-layer corrected work functions: 5.696673, 6.350978 eV Spin contamination: 0.000467 electrons Fermi level: -6.02383 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09495 0.26858 -6.09495 0.26858 0 341 -6.08922 0.26239 -6.08922 0.26239 0 342 -5.99999 0.12768 -6.00001 0.12771 0 343 -5.98424 0.10393 -5.98423 0.10393 1 340 -6.09974 0.27343 -6.09974 0.27343 1 341 -6.07056 0.23935 -6.07059 0.23939 1 342 -6.01704 0.15538 -6.01705 0.15539 1 343 -5.99159 0.11473 -5.99159 0.11473 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00374 0.04568 -0.35729 1 O -0.00011 -0.05601 0.50123 2 O -0.45769 -0.01455 -0.68434 3 O 0.45670 -0.01471 -0.68345 4 O 0.00772 -0.00808 0.02644 5 O -0.00796 -0.01833 0.47196 6 O 0.01813 0.01532 -0.07379 7 O -0.02407 0.01371 -0.08020 8 O 0.00920 0.02460 0.10150 9 O 0.00243 -0.01899 -0.00023 10 O -0.00580 0.07807 -0.00762 11 O -0.03164 0.04719 0.00391 12 O 0.00903 -0.00651 -0.07868 13 O 0.07626 0.06651 0.00015 14 O -0.00192 0.00016 -0.37411 15 O 0.00017 0.00754 0.52476 16 O -0.46390 0.00977 -0.68646 17 O 0.46297 0.01020 -0.68658 18 O 0.00460 0.01849 0.11691 19 O -0.00999 -0.12724 0.39539 20 O -0.02149 -0.03294 -0.04295 21 O 0.01960 -0.03484 -0.05115 22 O 0.00514 -0.04360 0.03253 23 O -0.01559 0.00565 -0.10304 24 O 0.02592 -0.01521 -0.01271 25 O -0.02957 0.01341 -0.00511 26 O -0.03829 0.02200 -0.05730 27 O -0.06368 -0.02395 -0.00263 28 O 0.07421 -0.04339 -0.01450 29 O -0.00348 -0.06347 -0.34317 30 O -0.00021 0.05353 0.52633 31 O -0.45813 0.00451 -0.69341 32 O 0.46317 0.00373 -0.69281 33 O 0.00147 -0.00315 -0.03808 34 O -0.01209 0.04584 0.58235 35 O 0.01650 0.00367 -0.03811 36 O -0.01840 0.00418 -0.04441 37 O 0.00135 0.03014 -0.12741 38 O 0.00612 -0.02358 0.00825 39 O -0.04513 0.00768 -0.00593 40 O 0.05332 0.01831 -0.00356 41 O -0.00160 -0.05159 0.07214 42 O -0.05695 0.04845 -0.00417 43 O 0.05903 0.05128 -0.00186 44 O 0.00032 -0.00918 1.41923 45 O 0.00204 -0.00365 1.35813 46 O -0.00063 0.01344 1.40805 47 Ru 0.00051 0.01845 1.69358 48 Ru -0.00346 0.10330 -2.36388 49 Ru 0.00419 0.00926 0.22126 50 Ru 0.01436 0.08624 -0.32376 51 Ru 0.00972 -0.06725 -0.05578 52 Ru 0.02804 -0.04858 0.04535 53 Ru -0.00851 -0.09139 -0.02781 54 Ru 0.00698 -0.06689 -0.01707 55 Ru -0.00084 0.00098 1.72156 56 Ru -0.00010 -0.06785 -2.34594 57 Ru -0.00184 -0.04492 0.33394 58 Ru 0.01258 0.00021 -0.31079 59 Ru 0.02617 -0.03985 -0.00466 60 Ru -0.00077 -0.09778 0.00331 61 Ru 0.00003 -0.02179 1.69706 62 Ru -0.00383 -0.03253 -2.34916 63 Ru 0.00033 0.00585 0.21761 64 Ru 0.00844 -0.06554 -0.33703 65 Ru -0.00577 0.00518 0.06480 66 Ru -0.00143 0.07707 0.00703 67 Ru -0.01222 -0.01872 -0.08668 68 O 0.00765 -0.00902 0.06876 69 O -0.01097 -0.03876 0.03093 70 O -0.04993 0.02025 -0.00666 71 Ni -0.00193 0.01652 -0.04222 72 Ni -0.02097 -0.00109 0.01521 73 Ni -0.01643 0.00920 0.01782 74 H 0.03599 -0.01173 0.02792 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195825 0.004712 20.160016 ( 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 0.007572 -0.034195 23.344089 ( 0.0000, 0.0000, 0.0000) 9 O 3.189402 -0.002618 22.730007 ( 0.0000, 0.0000, 0.0000) 10 O 1.231371 1.537053 21.428333 ( 0.0000, 0.0000, 0.0000) 11 O 5.155686 1.537737 21.427894 ( 0.0000, 0.0000, 0.0000) 12 O -0.012190 0.056194 25.782796 ( 0.0000, 0.0000, 0.0000) 13 O 4.412068 1.548998 24.670750 ( 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 3.194856 3.097969 20.164351 ( 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 -0.000267 3.073997 23.408657 ( 0.0000, 0.0000, 0.0000) 23 O 3.193690 3.104932 22.564773 ( 0.0000, 0.0000, 0.0000) 24 O 1.236547 4.646112 21.419991 ( 0.0000, 0.0000, 0.0000) 25 O 5.150213 4.644871 21.422138 ( 0.0000, 0.0000, 0.0000) 26 O -0.079211 3.158189 25.934624 ( 0.0000, 0.0000, 0.0000) 27 O 4.399540 4.705930 24.659786 ( 0.0000, 0.0000, 0.0000) 28 O 2.001373 4.690033 24.702448 ( 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 3.195681 6.206168 20.164851 ( 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 0.016141 6.205395 23.330822 ( 0.0000, 0.0000, 0.0000) 38 O 3.189960 6.206583 22.663853 ( 0.0000, 0.0000, 0.0000) 39 O 1.252460 7.760960 21.401996 ( 0.0000, 0.0000, 0.0000) 40 O 5.132354 7.759516 21.404174 ( 0.0000, 0.0000, 0.0000) 41 O 0.003562 6.256708 25.738410 ( 0.0000, 0.0000, 0.0000) 42 O 4.420177 7.747278 24.625616 ( 0.0000, 0.0000, 0.0000) 43 O 1.985579 7.745302 24.635501 ( 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 -0.005017 -0.019996 21.425030 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192638 1.510273 21.454121 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203473 0.016027 24.925999 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004577 1.492121 24.648664 ( 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 -0.004698 3.099384 21.451444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192210 4.688012 21.441783 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005594 6.197781 21.447416 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190566 7.768354 21.462799 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206968 6.198169 25.025661 ( 0.0000, 0.0000, 0.0000) 68 O 3.221011 6.265899 26.694247 ( 0.0000, 0.0000, 0.0000) 69 O 3.212842 -0.061578 26.611179 ( 0.0000, 0.0000, 0.0000) 70 O 1.985015 1.565110 24.710578 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007440 7.743528 24.589951 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005098 4.751723 24.603329 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207878 3.163114 24.496835 ( 0.0000, 0.0000, 1.1000) 74 H 0.669983 3.198970 26.557303 ( 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 18:02:56 -3.40 +inf -524.804959 3 1 -0.0001 iter: 2 18:03:50 -2.24 -2.07 -540.019470 3 1 -0.0003 iter: 3 18:04:44 -2.57 -1.55 -524.213915 4 1 -0.0001 iter: 4 18:05:38 -2.93 -2.30 -523.746086 2 1 -0.0003 iter: 5 18:06:32 -3.41 -3.07 -523.733185 2 1 -0.0004 iter: 6 18:07:26 -4.34 -3.28 -523.731176 2 1 -0.0005 iter: 7 18:08:20 -4.59 -3.37 -523.727444 2 1 -0.0004 iter: 8 18:09:14 -5.04 -3.65 -523.726405 2 1 -0.0007 iter: 9 18:10:08 -5.35 -3.74 -523.725840 2 1 +0.0002 iter: 10 18:11:03 -5.77 -3.82 -523.727418 2 1 +0.0002 iter: 11 18:11:57 -6.09 -3.55 -523.725859 2 1 +0.0002 iter: 12 18:12:51 -6.40 -3.94 -523.725961 2 1 +0.0002 iter: 13 18:13:45 -6.39 -3.98 -523.725952 2 1 +0.0002 iter: 14 18:14:39 -6.37 -4.04 -523.726012 2 1 +0.0002 Converged after 14 iterations. Dipole moment: (-55.869359, -45.369252, -0.216659) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000150) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000044) 13 O ( 0.000000, 0.000000, 0.000005) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000007) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000008) 53 Ru ( 0.000000, 0.000000, -0.000010) 54 Ru ( 0.000000, 0.000000, 0.000167) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000022) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000029) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000012) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000006) 70 O ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, -0.000086) 72 Ni ( 0.000000, 0.000000, 0.000012) 73 Ni ( 0.000000, 0.000000, 0.000039) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.763998 Potential: -539.278000 External: +0.000000 XC: -389.519494 Entropy (-ST): -0.431306 Local: +24.523137 -------------------------- Free energy: -523.941665 Extrapolated: -523.726012 Dipole-layer corrected work functions: 5.697215, 6.354541 eV Spin contamination: 0.000266 electrons Fermi level: -6.02588 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09704 0.26861 -6.09704 0.26862 0 341 -6.09136 0.26249 -6.09136 0.26249 0 342 -6.00157 0.12694 -6.00158 0.12694 0 343 -5.98615 0.10372 -5.98614 0.10372 1 340 -6.10257 0.27419 -6.10258 0.27420 1 341 -6.07192 0.23841 -6.07188 0.23834 1 342 -6.01957 0.15616 -6.01956 0.15615 1 343 -5.99407 0.11538 -5.99408 0.11539 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00360 0.04704 -0.36196 1 O -0.00011 -0.05690 0.50346 2 O -0.45869 -0.01458 -0.68739 3 O 0.45769 -0.01474 -0.68650 4 O 0.00379 -0.01606 0.03463 5 O -0.00768 -0.01385 0.48161 6 O 0.01553 0.01649 -0.06666 7 O -0.02135 0.01451 -0.07219 8 O 0.00610 0.03182 0.17557 9 O 0.00195 0.01220 -0.05900 10 O -0.03109 0.11952 -0.00959 11 O -0.05755 0.06436 0.00157 12 O 0.00494 -0.00417 -0.06926 13 O 0.08129 0.15287 -0.01072 14 O -0.00222 -0.00326 -0.37890 15 O 0.00023 0.00844 0.52841 16 O -0.46420 0.01003 -0.68937 17 O 0.46328 0.01045 -0.68947 18 O 0.00465 0.06717 0.12680 19 O -0.01314 -0.12342 0.39390 20 O -0.02035 -0.03377 -0.04497 21 O 0.01867 -0.03550 -0.05301 22 O 0.00520 -0.05411 0.04354 23 O -0.01176 0.01829 -0.13506 24 O 0.02928 -0.01797 -0.01477 25 O -0.03420 0.03668 -0.00826 26 O -0.02797 0.08965 -0.05629 27 O -0.07582 -0.03290 -0.00129 28 O 0.14725 -0.08276 -0.01480 29 O -0.00332 -0.06194 -0.34746 30 O -0.00025 0.05398 0.52119 31 O -0.45857 0.00427 -0.69631 32 O 0.46358 0.00345 -0.69571 33 O 0.00027 0.00556 -0.05220 34 O -0.01074 0.04163 0.56935 35 O 0.01699 0.00393 -0.04038 36 O -0.01894 0.00480 -0.04591 37 O 0.00761 0.05218 -0.14601 38 O 0.00105 -0.02794 0.06355 39 O -0.06435 0.02264 -0.00627 40 O 0.07042 0.02781 -0.00278 41 O 0.00252 -0.09376 0.08120 42 O -0.06971 0.11229 -0.00670 43 O 0.06987 0.13358 -0.00265 44 O 0.00036 -0.00838 1.43008 45 O 0.00200 -0.00439 1.36921 46 O -0.00071 0.01283 1.42009 47 Ru 0.00045 0.01820 1.68294 48 Ru -0.00341 0.10234 -2.36179 49 Ru 0.00384 0.01136 0.22429 50 Ru 0.01432 0.08722 -0.32409 51 Ru 0.00520 -0.03601 -0.04411 52 Ru 0.01847 -0.01746 0.02809 53 Ru -0.00359 -0.05590 -0.02410 54 Ru 0.00506 -0.04268 -0.01691 55 Ru -0.00082 0.00078 1.71078 56 Ru 0.00002 -0.06782 -2.34366 57 Ru -0.00154 -0.04350 0.34286 58 Ru 0.01227 0.00367 -0.31264 59 Ru 0.01512 -0.02791 -0.00689 60 Ru -0.00132 -0.05898 -0.00458 61 Ru -0.00005 -0.02131 1.68526 62 Ru -0.00374 -0.03181 -2.34773 63 Ru 0.00007 0.00565 0.21602 64 Ru 0.00883 -0.06993 -0.34212 65 Ru -0.00266 -0.00038 0.03798 66 Ru -0.00105 0.04292 -0.00183 67 Ru -0.01051 -0.02247 -0.08182 68 O 0.00693 -0.00160 0.06560 69 O -0.00535 -0.01444 0.02744 70 O -0.06221 0.08126 -0.01307 71 Ni -0.00058 0.01071 -0.02795 72 Ni -0.01589 -0.00385 0.01374 73 Ni -0.01146 0.00002 0.02025 74 H 0.01278 -0.00896 0.00742 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.196120 0.004553 20.161183 ( 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 0.007898 -0.033408 23.349031 ( 0.0000, 0.0000, 0.0000) 9 O 3.189579 -0.001912 22.728068 ( 0.0000, 0.0000, 0.0000) 10 O 1.230455 1.540783 21.427938 ( 0.0000, 0.0000, 0.0000) 11 O 5.154004 1.539823 21.427842 ( 0.0000, 0.0000, 0.0000) 12 O -0.012016 0.056221 25.780445 ( 0.0000, 0.0000, 0.0000) 13 O 4.414307 1.553744 24.670138 ( 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 3.194985 3.099986 20.168353 ( 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 0.000048 3.072401 23.410035 ( 0.0000, 0.0000, 0.0000) 23 O 3.193389 3.105905 22.560873 ( 0.0000, 0.0000, 0.0000) 24 O 1.237467 4.645452 21.419359 ( 0.0000, 0.0000, 0.0000) 25 O 5.149162 4.645827 21.421896 ( 0.0000, 0.0000, 0.0000) 26 O -0.079412 3.160892 25.933615 ( 0.0000, 0.0000, 0.0000) 27 O 4.397212 4.704557 24.659993 ( 0.0000, 0.0000, 0.0000) 28 O 2.006039 4.686863 24.702633 ( 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 3.195762 6.206350 20.163498 ( 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 0.016202 6.206624 23.326981 ( 0.0000, 0.0000, 0.0000) 38 O 3.190245 6.205612 22.666250 ( 0.0000, 0.0000, 0.0000) 39 O 1.250413 7.761712 21.401562 ( 0.0000, 0.0000, 0.0000) 40 O 5.134434 7.760405 21.403962 ( 0.0000, 0.0000, 0.0000) 41 O 0.003640 6.253848 25.740708 ( 0.0000, 0.0000, 0.0000) 42 O 4.418209 7.750686 24.625388 ( 0.0000, 0.0000, 0.0000) 43 O 1.987930 7.749540 24.635908 ( 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 -0.004962 -0.020600 21.423611 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193078 1.509891 21.455166 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203496 0.014569 24.925979 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004816 1.491126 24.648250 ( 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 -0.004343 3.098958 21.450966 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192196 4.687348 21.441840 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005703 6.197966 21.448281 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190601 7.768798 21.462771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206826 6.197839 25.024547 ( 0.0000, 0.0000, 0.0000) 68 O 3.221329 6.265583 26.695744 ( 0.0000, 0.0000, 0.0000) 69 O 3.212747 -0.062287 26.612122 ( 0.0000, 0.0000, 0.0000) 70 O 1.983175 1.567564 24.709801 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007496 7.743851 24.589198 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004657 4.751237 24.603865 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207582 3.163317 24.497700 ( 0.0000, 0.0000, 1.1000) 74 H 0.670328 3.198756 26.557531 ( 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 18:17:08 -2.79 +inf -528.512272 3 1 +0.0001 iter: 2 18:18:02 -1.50 -1.73 -601.511401 34 1 -0.0000 iter: 3 18:18:56 -1.82 -1.26 -525.375817 36 1 +0.0002 iter: 4 18:19:50 -2.41 -2.04 -523.983648 4 1 +0.0002 iter: 5 18:20:45 -2.63 -2.48 -523.826816 3 1 +0.0002 iter: 6 18:21:39 -3.67 -2.64 -523.758178 2 1 +0.0003 iter: 7 18:22:33 -3.96 -2.97 -523.735538 2 1 +0.0003 iter: 8 18:23:28 -4.37 -3.27 -523.732211 2 1 +0.0003 iter: 9 18:24:22 -4.64 -3.36 -523.730922 2 1 +0.0003 iter: 10 18:25:16 -5.23 -3.30 -523.730808 2 1 +0.0004 iter: 11 18:26:10 -5.37 -3.39 -523.728481 2 1 +0.0003 iter: 12 18:27:05 -5.45 -3.57 -523.728353 2 1 +0.0003 iter: 13 18:27:59 -5.77 -3.61 -523.728060 2 1 +0.0004 iter: 14 18:28:53 -6.02 -3.68 -523.728496 2 1 +0.0005 iter: 15 18:29:47 -6.12 -3.61 -523.727938 2 1 +0.0001 iter: 16 18:30:42 -6.10 -3.75 -523.727912 2 1 +0.0000 iter: 17 18:31:36 -5.95 -3.77 -523.727630 2 1 +0.0000 iter: 18 18:32:30 -6.04 -3.90 -523.727720 2 1 -0.0000 iter: 19 18:33:24 -6.22 -3.84 -523.727383 2 1 -0.0001 iter: 20 18:34:18 -6.13 -4.01 -523.727311 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-55.921532, -45.300330, -0.219218) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000009) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000020) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, 0.000013) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, 0.000096) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000018) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, -0.000016) 60 Ru ( 0.000000, 0.000000, 0.000017) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000015) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000062) 72 Ni ( 0.000000, 0.000000, 0.000020) 73 Ni ( 0.000000, 0.000000, -0.000066) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.778315 Potential: -539.339518 External: +0.000000 XC: -389.469008 Entropy (-ST): -0.432489 Local: +24.519144 -------------------------- Free energy: -523.943556 Extrapolated: -523.727311 Dipole-layer corrected work functions: 5.696217, 6.361305 eV Spin contamination: 0.000254 electrons Fermi level: -6.02876 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09946 0.26813 -6.09946 0.26813 0 341 -6.09376 0.26195 -6.09376 0.26195 0 342 -6.00511 0.12796 -6.00511 0.12797 0 343 -5.98944 0.10432 -5.98944 0.10431 1 340 -6.10433 0.27309 -6.10433 0.27309 1 341 -6.07519 0.23893 -6.07520 0.23894 1 342 -6.02228 0.15589 -6.02229 0.15589 1 343 -5.99677 0.11509 -5.99677 0.11509 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00363 0.04737 -0.35892 1 O -0.00022 -0.05710 0.50473 2 O -0.46163 -0.01454 -0.67804 3 O 0.46055 -0.01463 -0.67706 4 O -0.00612 -0.01220 -0.00530 5 O -0.00696 -0.00934 0.46818 6 O 0.00974 0.02026 -0.05943 7 O -0.01555 0.01819 -0.06395 8 O -0.00146 -0.00974 -0.00162 9 O 0.00018 0.01197 0.01294 10 O -0.00613 0.00289 0.00139 11 O 0.00335 -0.00269 0.00551 12 O 0.00151 -0.03539 0.01284 13 O -0.02244 0.01874 0.00603 14 O -0.00208 -0.00488 -0.37578 15 O 0.00011 0.00877 0.52870 16 O -0.46674 0.01052 -0.67972 17 O 0.46576 0.01091 -0.68006 18 O -0.00121 0.00271 -0.01341 19 O -0.01496 -0.11991 0.38580 20 O -0.02084 -0.03703 -0.04548 21 O 0.01971 -0.03906 -0.05312 22 O 0.00350 0.00061 0.00727 23 O 0.00102 -0.01096 -0.00075 24 O -0.00804 0.00338 -0.00082 25 O 0.00988 0.00880 0.00016 26 O 0.02594 0.03347 0.00163 27 O -0.00917 0.00115 -0.00389 28 O 0.02110 -0.01072 -0.00349 29 O -0.00332 -0.06156 -0.34483 30 O -0.00036 0.05422 0.52227 31 O -0.46058 0.00386 -0.68734 32 O 0.46549 0.00300 -0.68687 33 O -0.00141 0.00732 0.00269 34 O -0.01018 0.03756 0.57505 35 O 0.01591 0.00552 -0.04186 36 O -0.01766 0.00691 -0.04662 37 O 0.00273 0.01717 0.01813 38 O -0.01176 -0.00048 0.01740 39 O -0.00336 0.01116 0.00515 40 O -0.00170 0.00651 0.00521 41 O 0.00063 -0.01560 -0.01775 42 O 0.00297 0.02720 0.00234 43 O -0.00619 0.02652 -0.00251 44 O 0.00023 -0.00697 1.41949 45 O 0.00189 -0.00493 1.35787 46 O -0.00065 0.01126 1.41134 47 Ru 0.00051 0.01824 1.69542 48 Ru -0.00310 0.10126 -2.36525 49 Ru 0.00359 0.01108 0.22760 50 Ru 0.01425 0.09055 -0.32742 51 Ru 0.00050 0.05738 0.04676 52 Ru -0.01528 0.00340 -0.01424 53 Ru 0.01562 0.07465 0.02602 54 Ru -0.00538 0.04377 -0.00180 55 Ru -0.00091 0.00022 1.72408 56 Ru 0.00036 -0.06787 -2.34715 57 Ru -0.00147 -0.03974 0.37269 58 Ru 0.01142 0.00629 -0.31183 59 Ru -0.02082 0.04018 0.01644 60 Ru -0.00069 0.04045 -0.01255 61 Ru -0.00002 -0.02106 1.69704 62 Ru -0.00363 -0.03080 -2.35079 63 Ru 0.00007 0.00660 0.20125 64 Ru 0.00933 -0.07416 -0.34610 65 Ru 0.00410 -0.02867 -0.03489 66 Ru -0.00192 -0.02113 0.00417 67 Ru 0.00319 -0.00226 0.04406 68 O 0.00129 0.00473 -0.07174 69 O -0.00066 0.01386 -0.01891 70 O 0.00639 0.01694 -0.00100 71 Ni 0.00045 -0.01548 0.00633 72 Ni 0.00576 -0.00371 -0.01388 73 Ni 0.00647 -0.03668 -0.00164 74 H -0.03100 -0.00361 -0.02596 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195980 0.004363 20.161052 ( 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 0.007843 -0.033480 23.349339 ( 0.0000, 0.0000, 0.0000) 9 O 3.189529 -0.001611 22.727857 ( 0.0000, 0.0000, 0.0000) 10 O 1.230245 1.541041 21.427945 ( 0.0000, 0.0000, 0.0000) 11 O 5.153909 1.539886 21.427897 ( 0.0000, 0.0000, 0.0000) 12 O -0.012046 0.055878 25.780798 ( 0.0000, 0.0000, 0.0000) 13 O 4.414065 1.554292 24.670195 ( 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 3.194972 3.100347 20.168044 ( 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 0.000087 3.072413 23.410127 ( 0.0000, 0.0000, 0.0000) 23 O 3.193415 3.105801 22.560642 ( 0.0000, 0.0000, 0.0000) 24 O 1.237385 4.645597 21.419366 ( 0.0000, 0.0000, 0.0000) 25 O 5.149268 4.646184 21.421892 ( 0.0000, 0.0000, 0.0000) 26 O -0.079293 3.161632 25.933359 ( 0.0000, 0.0000, 0.0000) 27 O 4.397011 4.704603 24.659873 ( 0.0000, 0.0000, 0.0000) 28 O 2.006716 4.686645 24.702541 ( 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 3.195733 6.206567 20.163617 ( 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 0.016361 6.207059 23.326979 ( 0.0000, 0.0000, 0.0000) 38 O 3.190028 6.205690 22.666684 ( 0.0000, 0.0000, 0.0000) 39 O 1.250307 7.761912 21.401649 ( 0.0000, 0.0000, 0.0000) 40 O 5.134492 7.760502 21.404087 ( 0.0000, 0.0000, 0.0000) 41 O 0.003670 6.253446 25.740524 ( 0.0000, 0.0000, 0.0000) 42 O 4.418075 7.751321 24.625405 ( 0.0000, 0.0000, 0.0000) 43 O 1.987972 7.750282 24.635770 ( 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 -0.005003 -0.019864 21.424405 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192848 1.510308 21.454677 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203639 0.015549 24.926328 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004769 1.491809 24.648314 ( 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 -0.004653 3.099440 21.451160 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192215 4.687738 21.441634 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005662 6.197624 21.447686 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190616 7.768590 21.462740 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206887 6.197712 25.024689 ( 0.0000, 0.0000, 0.0000) 68 O 3.221383 6.265813 26.695074 ( 0.0000, 0.0000, 0.0000) 69 O 3.212805 -0.061933 26.611824 ( 0.0000, 0.0000, 0.0000) 70 O 1.983187 1.568048 24.709883 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007499 7.743647 24.589406 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004776 4.751282 24.603661 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207702 3.162701 24.497598 ( 0.0000, 0.0000, 1.1000) 74 H 0.669840 3.198829 26.557117 ( 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 18:36:46 -4.07 +inf -523.755815 2 1 -0.0001 iter: 2 18:37:40 -3.82 -2.87 -524.132565 3 1 -0.0001 iter: 3 18:38:35 -3.94 -2.33 -523.729552 3 1 -0.0002 iter: 4 18:39:29 -4.82 -3.56 -523.729039 2 1 -0.0003 iter: 5 18:40:23 -5.00 -3.66 -523.728721 2 1 +0.0001 iter: 6 18:41:17 -5.28 -3.58 -523.729120 2 1 +0.0001 iter: 7 18:42:11 -5.53 -3.62 -523.727843 2 1 +0.0000 iter: 8 18:43:05 -5.85 -4.16 -523.727709 2 1 +0.0000 iter: 9 18:43:59 -6.52 -4.18 -523.727740 2 1 +0.0002 Converged after 9 iterations. Dipole moment: (-55.923745, -45.417706, -0.217214) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000132) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000023) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, 0.000090) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000012) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, -0.000017) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000028) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000002) 71 Ni ( 0.000000, 0.000000, -0.000058) 72 Ni ( 0.000000, 0.000000, 0.000035) 73 Ni ( 0.000000, 0.000000, -0.000005) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.165530 Potential: -538.733450 External: +0.000000 XC: -389.475276 Entropy (-ST): -0.432033 Local: +24.531472 -------------------------- Free energy: -523.943756 Extrapolated: -523.727740 Dipole-layer corrected work functions: 5.699184, 6.358192 eV Spin contamination: 0.000167 electrons Fermi level: -6.02869 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09937 0.26811 -6.09936 0.26811 0 341 -6.09373 0.26199 -6.09373 0.26199 0 342 -6.00464 0.12734 -6.00464 0.12734 0 343 -5.98909 0.10391 -5.98908 0.10391 1 340 -6.10469 0.27352 -6.10469 0.27351 1 341 -6.07457 0.23819 -6.07455 0.23816 1 342 -6.02245 0.15628 -6.02244 0.15627 1 343 -5.99685 0.11533 -5.99685 0.11532 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00391 0.04763 -0.35993 1 O -0.00029 -0.05643 0.50609 2 O -0.45464 -0.01450 -0.69139 3 O 0.45359 -0.01463 -0.69047 4 O -0.00571 -0.01851 -0.01938 5 O -0.00837 -0.01044 0.45704 6 O 0.01367 0.01934 -0.06392 7 O -0.01962 0.01782 -0.06963 8 O -0.00360 -0.01501 -0.04976 9 O 0.00022 0.00313 0.02490 10 O 0.00298 -0.02643 -0.00004 11 O 0.01795 -0.02149 0.00124 12 O 0.00216 -0.04943 0.02514 13 O -0.04760 0.00643 0.00951 14 O -0.00214 -0.00332 -0.37830 15 O 0.00006 0.00804 0.53079 16 O -0.45999 0.01054 -0.69356 17 O 0.45901 0.01089 -0.69383 18 O -0.00301 -0.00928 -0.03282 19 O -0.01340 -0.11969 0.38588 20 O -0.01915 -0.03592 -0.04605 21 O 0.01789 -0.03822 -0.05362 22 O 0.00326 -0.00218 0.00472 23 O 0.00315 -0.02718 0.01146 24 O -0.01317 0.00503 -0.00154 25 O 0.01865 -0.00219 -0.00111 26 O 0.03096 0.02400 0.01370 27 O -0.00872 0.01235 -0.01287 28 O 0.01618 0.00094 -0.01470 29 O -0.00373 -0.06214 -0.34645 30 O -0.00035 0.05398 0.52786 31 O -0.45419 0.00385 -0.70074 32 O 0.45914 0.00301 -0.70027 33 O -0.00098 0.00678 0.01481 34 O -0.01104 0.04068 0.59382 35 O 0.01881 0.00541 -0.04006 36 O -0.02039 0.00647 -0.04582 37 O 0.00203 0.01917 0.04595 38 O -0.01355 0.00315 0.01052 39 O 0.01493 0.00458 0.00481 40 O -0.02484 -0.00051 0.00485 41 O -0.00321 -0.00440 -0.01726 42 O 0.01991 0.01494 -0.00622 43 O -0.03130 0.01936 -0.01243 44 O 0.00022 -0.00808 1.41088 45 O 0.00192 -0.00439 1.34983 46 O -0.00060 0.01187 1.40224 47 Ru 0.00053 0.01839 1.68580 48 Ru -0.00310 0.10226 -2.36608 49 Ru 0.00435 0.00759 0.22424 50 Ru 0.01463 0.08913 -0.32716 51 Ru -0.00293 0.00955 0.00859 52 Ru -0.00540 0.00731 0.00078 53 Ru 0.00270 0.01614 -0.00099 54 Ru 0.00221 0.01769 -0.00839 55 Ru -0.00086 -0.00002 1.71282 56 Ru 0.00028 -0.06953 -2.34876 57 Ru -0.00178 -0.03558 0.36025 58 Ru 0.01204 0.00606 -0.31571 59 Ru -0.00140 0.01328 0.00580 60 Ru -0.00347 -0.00876 -0.00280 61 Ru 0.00002 -0.02095 1.68656 62 Ru -0.00371 -0.03019 -2.35300 63 Ru 0.00041 0.00655 0.20194 64 Ru 0.00886 -0.07034 -0.33872 65 Ru -0.00193 0.01022 -0.01848 66 Ru -0.00033 0.01194 0.00283 67 Ru 0.00824 -0.02029 0.01469 68 O 0.00083 0.00613 -0.07902 69 O -0.00325 0.00820 -0.02659 70 O 0.01669 0.01390 0.00502 71 Ni 0.00082 0.00388 -0.00003 72 Ni 0.00381 -0.00713 -0.00602 73 Ni 0.00491 -0.01054 -0.01021 74 H -0.00789 0.00190 -0.00873 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195574 0.003577 20.160166 ( 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 0.007621 -0.034019 23.348331 ( 0.0000, 0.0000, 0.0000) 9 O 3.189438 -0.001056 22.727915 ( 0.0000, 0.0000, 0.0000) 10 O 1.230014 1.540651 21.427869 ( 0.0000, 0.0000, 0.0000) 11 O 5.154248 1.539391 21.427964 ( 0.0000, 0.0000, 0.0000) 12 O -0.012113 0.054587 25.782612 ( 0.0000, 0.0000, 0.0000) 13 O 4.412362 1.555159 24.670747 ( 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 3.194893 3.100850 20.166072 ( 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 0.000255 3.072536 23.410283 ( 0.0000, 0.0000, 0.0000) 23 O 3.193594 3.105148 22.560592 ( 0.0000, 0.0000, 0.0000) 24 O 1.236884 4.646175 21.419172 ( 0.0000, 0.0000, 0.0000) 25 O 5.149923 4.646866 21.421761 ( 0.0000, 0.0000, 0.0000) 26 O -0.078327 3.163356 25.933313 ( 0.0000, 0.0000, 0.0000) 27 O 4.396570 4.705238 24.659133 ( 0.0000, 0.0000, 0.0000) 28 O 2.008095 4.686594 24.702071 ( 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 3.195686 6.207394 20.164209 ( 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 0.016799 6.208034 23.328315 ( 0.0000, 0.0000, 0.0000) 38 O 3.189190 6.206087 22.666996 ( 0.0000, 0.0000, 0.0000) 39 O 1.250610 7.762341 21.401857 ( 0.0000, 0.0000, 0.0000) 40 O 5.133830 7.760554 21.404479 ( 0.0000, 0.0000, 0.0000) 41 O 0.003657 6.252780 25.739430 ( 0.0000, 0.0000, 0.0000) 42 O 4.418282 7.752522 24.625144 ( 0.0000, 0.0000, 0.0000) 43 O 1.987217 7.751684 24.635169 ( 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 -0.005221 -0.018374 21.426277 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192256 1.512012 21.453275 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203905 0.017435 24.927009 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004855 1.493758 24.648480 ( 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 -0.005268 3.100489 21.451468 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192225 4.688510 21.441061 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005642 6.197396 21.445907 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190715 7.768282 21.462469 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207201 6.197132 25.024988 ( 0.0000, 0.0000, 0.0000) 68 O 3.221667 6.266815 26.692091 ( 0.0000, 0.0000, 0.0000) 69 O 3.212933 -0.061159 26.610355 ( 0.0000, 0.0000, 0.0000) 70 O 1.983762 1.569103 24.710155 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007523 7.743367 24.590012 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005198 4.751219 24.603151 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208105 3.161521 24.496996 ( 0.0000, 0.0000, 1.1000) 74 H 0.668930 3.199002 26.556316 ( 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 18:46:27 -3.35 +inf -524.273625 3 1 +0.0001 iter: 2 18:47:22 -2.55 -2.23 -531.312046 3 1 +0.0001 iter: 3 18:48:16 -2.92 -1.70 -524.184526 4 1 +0.0001 iter: 4 18:49:10 -3.04 -2.32 -523.735574 2 1 +0.0001 iter: 5 18:50:04 -3.80 -3.28 -523.730490 2 1 +0.0002 iter: 6 18:50:58 -4.40 -3.52 -523.728292 2 1 +0.0001 iter: 7 18:51:53 -4.76 -3.67 -523.727888 2 1 +0.0001 iter: 8 18:52:47 -5.74 -3.60 -523.728238 2 1 +0.0000 iter: 9 18:53:41 -5.73 -3.63 -523.727268 2 1 +0.0000 iter: 10 18:54:35 -6.07 -3.93 -523.727316 2 1 -0.0000 iter: 11 18:55:29 -6.26 -3.97 -523.727270 2 1 -0.0000 iter: 12 18:56:24 -6.68 -4.00 -523.727398 2 1 -0.0001 iter: 13 18:57:18 -6.84 -3.99 -523.727313 2 1 -0.0001 iter: 14 18:58:12 -6.61 -4.09 -523.727306 1 1 -0.0001 Converged after 14 iterations. Dipole moment: (-55.979262, -45.538058, -0.215086) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000070) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000027) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000006) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000025) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, -0.000008) 54 Ru ( 0.000000, 0.000000, 0.000102) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000020) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000021) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000016) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000062) 72 Ni ( 0.000000, 0.000000, 0.000010) 73 Ni ( 0.000000, 0.000000, -0.000027) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.702678 Potential: -539.190789 External: +0.000000 XC: -389.554251 Entropy (-ST): -0.431889 Local: +24.531000 -------------------------- Free energy: -523.943251 Extrapolated: -523.727306 Dipole-layer corrected work functions: 5.697821, 6.350373 eV Spin contamination: 0.000205 electrons Fermi level: -6.02410 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09467 0.26800 -6.09468 0.26801 0 341 -6.08902 0.26186 -6.08903 0.26187 0 342 -6.00039 0.12788 -6.00040 0.12789 0 343 -5.98434 0.10370 -5.98434 0.10370 1 340 -6.09974 0.27316 -6.09976 0.27318 1 341 -6.07051 0.23891 -6.07051 0.23891 1 342 -6.01753 0.15573 -6.01753 0.15574 1 343 -5.99197 0.11489 -5.99198 0.11491 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00405 0.04682 -0.36049 1 O -0.00006 -0.05675 0.49869 2 O -0.45874 -0.01440 -0.68535 3 O 0.45771 -0.01451 -0.68443 4 O -0.00369 -0.01829 -0.02406 5 O -0.00826 -0.00468 0.45332 6 O 0.01273 0.01827 -0.06573 7 O -0.01848 0.01663 -0.07197 8 O -0.00535 0.00583 -0.05120 9 O 0.00024 0.00409 0.01537 10 O 0.00773 -0.02743 -0.00258 11 O 0.01736 -0.01490 -0.00152 12 O -0.00125 -0.03031 -0.00335 13 O -0.03282 0.00148 0.01141 14 O -0.00187 0.00017 -0.38005 15 O 0.00007 0.00772 0.52559 16 O -0.46435 0.01042 -0.68753 17 O 0.46337 0.01076 -0.68779 18 O -0.00081 -0.01406 -0.03478 19 O -0.01605 -0.11681 0.38946 20 O -0.01971 -0.03470 -0.04842 21 O 0.01834 -0.03630 -0.05647 22 O -0.00009 0.00130 0.00731 23 O 0.00423 -0.02713 0.00075 24 O -0.01010 0.00750 -0.00573 25 O 0.00963 -0.00724 -0.00112 26 O -0.02753 0.01654 -0.03678 27 O -0.00222 0.01994 -0.01133 28 O 0.00899 0.00868 -0.00630 29 O -0.00406 -0.06267 -0.34875 30 O -0.00034 0.05422 0.52683 31 O -0.45850 0.00389 -0.69469 32 O 0.46354 0.00307 -0.69411 33 O -0.00169 0.01133 0.01054 34 O -0.01057 0.04065 0.59694 35 O 0.01851 0.00568 -0.04449 36 O -0.02034 0.00621 -0.05069 37 O 0.00361 0.00429 0.05384 38 O -0.01578 0.00417 -0.00952 39 O 0.01365 0.00126 0.00083 40 O -0.02479 -0.00253 0.00254 41 O 0.00022 0.00357 -0.02358 42 O 0.02940 0.00900 -0.00592 43 O -0.04493 0.01509 -0.01141 44 O 0.00024 -0.00921 1.41696 45 O 0.00194 -0.00404 1.35548 46 O -0.00059 0.01282 1.40854 47 Ru 0.00053 0.01827 1.69248 48 Ru -0.00316 0.10395 -2.36782 49 Ru 0.00328 0.00403 0.22157 50 Ru 0.01498 0.08322 -0.32648 51 Ru 0.00212 -0.04367 -0.02726 52 Ru 0.00405 -0.06193 0.01732 53 Ru -0.01420 -0.01777 -0.08127 54 Ru 0.00185 -0.06266 0.01012 55 Ru -0.00087 0.00020 1.72050 56 Ru 0.00020 -0.07094 -2.34947 57 Ru -0.00142 -0.03537 0.34784 58 Ru 0.01262 0.00118 -0.32125 59 Ru 0.01305 -0.02137 -0.00429 60 Ru -0.00721 -0.01244 0.01321 61 Ru -0.00003 -0.02095 1.69449 62 Ru -0.00383 -0.03034 -2.35445 63 Ru 0.00003 0.00820 0.19797 64 Ru 0.00954 -0.06059 -0.34118 65 Ru 0.00202 0.04107 0.03856 66 Ru -0.01070 0.03499 0.01781 67 Ru -0.00353 0.01801 -0.11432 68 O 0.00011 0.01593 0.02604 69 O -0.00454 0.00544 0.03693 70 O 0.00038 0.00848 0.00373 71 Ni 0.00086 0.01531 -0.00996 72 Ni 0.00582 0.01573 -0.00518 73 Ni -0.00013 0.01200 -0.00851 74 H 0.06353 0.00825 0.04917 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195432 0.003312 20.160011 ( 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 0.007538 -0.033875 23.347780 ( 0.0000, 0.0000, 0.0000) 9 O 3.189320 -0.000794 22.727655 ( 0.0000, 0.0000, 0.0000) 10 O 1.229935 1.540224 21.427870 ( 0.0000, 0.0000, 0.0000) 11 O 5.154520 1.539079 21.427919 ( 0.0000, 0.0000, 0.0000) 12 O -0.012257 0.054146 25.783005 ( 0.0000, 0.0000, 0.0000) 13 O 4.411706 1.555260 24.670744 ( 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 3.194882 3.101031 20.165408 ( 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 0.000235 3.072595 23.410287 ( 0.0000, 0.0000, 0.0000) 23 O 3.193650 3.104818 22.560858 ( 0.0000, 0.0000, 0.0000) 24 O 1.236669 4.646325 21.419302 ( 0.0000, 0.0000, 0.0000) 25 O 5.150194 4.646893 21.421875 ( 0.0000, 0.0000, 0.0000) 26 O -0.078497 3.163551 25.932909 ( 0.0000, 0.0000, 0.0000) 27 O 4.396774 4.705323 24.658632 ( 0.0000, 0.0000, 0.0000) 28 O 2.008139 4.686699 24.701646 ( 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 3.195616 6.207681 20.164430 ( 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 0.017140 6.208148 23.329030 ( 0.0000, 0.0000, 0.0000) 38 O 3.188957 6.206484 22.667272 ( 0.0000, 0.0000, 0.0000) 39 O 1.250829 7.762310 21.401978 ( 0.0000, 0.0000, 0.0000) 40 O 5.133503 7.760435 21.404622 ( 0.0000, 0.0000, 0.0000) 41 O 0.003731 6.252884 25.738871 ( 0.0000, 0.0000, 0.0000) 42 O 4.418791 7.752756 24.625062 ( 0.0000, 0.0000, 0.0000) 43 O 1.986464 7.752003 24.634739 ( 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 -0.005177 -0.018450 21.426364 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192201 1.511102 21.453194 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203911 0.017792 24.926370 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004701 1.493444 24.649037 ( 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 -0.005316 3.100601 21.451625 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192157 4.689145 21.441347 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005566 6.197658 21.446143 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190543 7.768266 21.463032 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207171 6.197678 25.023962 ( 0.0000, 0.0000, 0.0000) 68 O 3.221712 6.267026 26.691629 ( 0.0000, 0.0000, 0.0000) 69 O 3.213007 -0.060747 26.610520 ( 0.0000, 0.0000, 0.0000) 70 O 1.983948 1.569400 24.710452 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007568 7.743338 24.589816 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005298 4.751659 24.602562 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208169 3.161053 24.496804 ( 0.0000, 0.0000, 1.1000) 74 H 0.668964 3.199410 26.556318 ( 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 19:00:40 -4.05 +inf -523.833500 3 1 -0.0003 iter: 2 19:01:35 -3.27 -2.59 -525.298258 3 1 -0.0000 iter: 3 19:02:29 -3.55 -2.04 -523.769957 2 1 -0.0003 iter: 4 19:03:23 -3.83 -2.82 -523.727848 2 1 -0.0004 iter: 5 19:04:18 -4.59 -3.78 -523.727716 2 1 -0.0004 iter: 6 19:05:12 -5.04 -3.86 -523.727326 2 1 -0.0002 iter: 7 19:06:06 -5.68 -4.20 -523.727276 2 1 -0.0002 iter: 8 19:07:00 -5.87 -4.28 -523.727184 2 1 -0.0003 iter: 9 19:07:55 -6.67 -4.00 -523.727258 2 1 -0.0005 Converged after 9 iterations. Dipole moment: (-55.982120, -45.575245, -0.215793) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000271) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000004) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000034) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000006) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000010) 45 O ( 0.000000, 0.000000, -0.000012) 46 O ( 0.000000, 0.000000, -0.000009) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, -0.000052) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, 0.000008) 53 Ru ( 0.000000, 0.000000, -0.000012) 54 Ru ( 0.000000, 0.000000, 0.000117) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000045) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000024) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000028) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000003) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000076) 72 Ni ( 0.000000, 0.000000, -0.000012) 73 Ni ( 0.000000, 0.000000, -0.000088) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.561305 Potential: -539.069239 External: +0.000000 XC: -389.529630 Entropy (-ST): -0.432114 Local: +24.526363 -------------------------- Free energy: -523.943315 Extrapolated: -523.727258 Dipole-layer corrected work functions: 5.697986, 6.352685 eV Spin contamination: 0.000233 electrons Fermi level: -6.02534 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09614 0.26824 -6.09617 0.26827 0 341 -6.09047 0.26209 -6.09049 0.26212 0 342 -6.00110 0.12704 -6.00111 0.12706 0 343 -5.98588 0.10412 -5.98588 0.10412 1 340 -6.10137 0.27355 -6.10142 0.27359 1 341 -6.07096 0.23783 -6.07099 0.23788 1 342 -6.01893 0.15600 -6.01894 0.15602 1 343 -5.99343 0.11522 -5.99346 0.11527 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00386 0.04931 -0.35998 1 O 0.00003 -0.05657 0.50451 2 O -0.45522 -0.01436 -0.68721 3 O 0.45413 -0.01450 -0.68635 4 O 0.00314 0.02826 0.02799 5 O -0.00887 -0.00926 0.48669 6 O 0.01249 0.01808 -0.06339 7 O -0.01811 0.01653 -0.06968 8 O -0.00179 0.03816 0.03267 9 O 0.00103 0.02667 -0.01388 10 O 0.00538 0.00256 0.00088 11 O -0.00723 0.01403 -0.00074 12 O -0.00173 0.04519 -0.06118 13 O 0.03083 -0.01131 0.00840 14 O -0.00208 -0.00482 -0.37733 15 O 0.00013 0.00762 0.52654 16 O -0.46068 0.01046 -0.68965 17 O 0.45970 0.01081 -0.68984 18 O 0.00100 0.01784 -0.00544 19 O -0.01588 -0.11641 0.38835 20 O -0.01967 -0.03350 -0.04397 21 O 0.01843 -0.03522 -0.05251 22 O -0.00297 0.02248 -0.02151 23 O 0.00047 0.02345 0.00397 24 O 0.01264 -0.00778 0.00217 25 O -0.02169 -0.01606 0.00518 26 O -0.10442 -0.01014 -0.07292 27 O 0.03954 -0.02086 -0.01406 28 O -0.04040 -0.01214 -0.01115 29 O -0.00359 -0.06104 -0.34486 30 O -0.00042 0.05397 0.52698 31 O -0.45506 0.00378 -0.69652 32 O 0.46017 0.00300 -0.69587 33 O -0.00201 -0.00834 -0.01438 34 O -0.01059 0.03982 0.56195 35 O 0.01783 0.00438 -0.04177 36 O -0.01971 0.00481 -0.04858 37 O 0.00153 -0.02849 -0.01573 38 O -0.00326 0.00422 0.01413 39 O -0.00488 0.00137 0.00044 40 O 0.01271 0.00270 -0.00197 41 O 0.00050 0.00476 0.01295 42 O 0.01167 -0.02360 0.00009 43 O -0.00982 -0.02067 -0.00408 44 O 0.00025 -0.00889 1.41573 45 O 0.00206 -0.00397 1.35280 46 O -0.00074 0.01242 1.40671 47 Ru 0.00052 0.01846 1.69007 48 Ru -0.00329 0.10285 -2.36447 49 Ru 0.00343 0.00460 0.22125 50 Ru 0.01457 0.08308 -0.32456 51 Ru -0.00194 -0.04019 -0.03152 52 Ru 0.00716 -0.01895 0.01113 53 Ru -0.01902 -0.00926 -0.06572 54 Ru -0.00655 -0.06814 0.01900 55 Ru -0.00088 0.00015 1.71686 56 Ru 0.00014 -0.07012 -2.34703 57 Ru -0.00145 -0.03256 0.34746 58 Ru 0.01212 0.00379 -0.31431 59 Ru 0.01033 -0.02464 -0.00287 60 Ru -0.00188 -0.04869 0.00335 61 Ru -0.00004 -0.02101 1.69161 62 Ru -0.00384 -0.03011 -2.35015 63 Ru 0.00029 0.00751 0.20941 64 Ru 0.00902 -0.06731 -0.34140 65 Ru -0.00015 0.04036 0.03345 66 Ru -0.00637 0.04513 -0.00447 67 Ru -0.00344 0.01278 -0.12681 68 O -0.00237 -0.00266 0.11619 69 O -0.00417 0.00182 0.08650 70 O -0.01549 -0.00182 0.01000 71 Ni -0.00296 0.02850 0.00258 72 Ni 0.00227 0.00101 -0.00628 73 Ni -0.00044 0.02488 0.00083 74 H 0.05048 0.00975 0.03985 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195211 0.003264 20.160968 ( 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 0.007351 -0.031920 23.346144 ( 0.0000, 0.0000, 0.0000) 9 O 3.188791 0.000255 22.726335 ( 0.0000, 0.0000, 0.0000) 10 O 1.229894 1.538247 21.428026 ( 0.0000, 0.0000, 0.0000) 11 O 5.155603 1.538076 21.427597 ( 0.0000, 0.0000, 0.0000) 12 O -0.013035 0.053782 25.782355 ( 0.0000, 0.0000, 0.0000) 13 O 4.410538 1.554546 24.670064 ( 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 3.194910 3.101472 20.164324 ( 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 -0.000144 3.073000 23.409856 ( 0.0000, 0.0000, 0.0000) 23 O 3.193738 3.104056 22.562855 ( 0.0000, 0.0000, 0.0000) 24 O 1.236298 4.646315 21.420502 ( 0.0000, 0.0000, 0.0000) 25 O 5.150579 4.645897 21.422901 ( 0.0000, 0.0000, 0.0000) 26 O -0.081661 3.161932 25.930239 ( 0.0000, 0.0000, 0.0000) 27 O 4.399129 4.704384 24.656315 ( 0.0000, 0.0000, 0.0000) 28 O 2.005746 4.687065 24.699374 ( 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 3.195263 6.207981 20.164966 ( 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 0.018614 6.207068 23.331092 ( 0.0000, 0.0000, 0.0000) 38 O 3.188728 6.208276 22.668821 ( 0.0000, 0.0000, 0.0000) 39 O 1.251683 7.761517 21.402524 ( 0.0000, 0.0000, 0.0000) 40 O 5.132608 7.759680 21.404959 ( 0.0000, 0.0000, 0.0000) 41 O 0.004211 6.254552 25.737244 ( 0.0000, 0.0000, 0.0000) 42 O 4.421469 7.752126 24.624874 ( 0.0000, 0.0000, 0.0000) 43 O 1.983253 7.751471 24.632914 ( 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 -0.004713 -0.020997 21.423958 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192741 1.503723 21.454827 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203581 0.017521 24.921790 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003570 1.488843 24.652516 ( 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 -0.004770 3.099861 21.452226 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191788 4.691431 21.444028 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005234 6.199726 21.450019 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189418 7.768863 21.466731 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206632 6.201507 25.017090 ( 0.0000, 0.0000, 0.0000) 68 O 3.221546 6.266613 26.693150 ( 0.0000, 0.0000, 0.0000) 69 O 3.213238 -0.059330 26.613932 ( 0.0000, 0.0000, 0.0000) 70 O 1.984144 1.569712 24.711969 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007780 7.743857 24.587825 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005285 4.753944 24.599566 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208017 3.160121 24.496480 ( 0.0000, 0.0000, 1.1000) 74 H 0.670156 3.201761 26.557199 ( 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 19:10:23 -2.51 +inf -527.156675 3 1 -0.0004 iter: 2 19:11:18 -1.63 -1.79 -582.261483 34 1 -0.0004 iter: 3 19:12:12 -1.91 -1.30 -525.036304 36 1 -0.0002 iter: 4 19:13:06 -2.49 -2.09 -523.840327 4 1 -0.0005 iter: 5 19:14:00 -2.83 -2.65 -523.762073 3 1 -0.0006 iter: 6 19:14:54 -3.79 -2.84 -523.747921 2 1 -0.0008 iter: 7 19:15:49 -4.02 -2.98 -523.727665 2 1 -0.0009 iter: 8 19:16:43 -4.59 -3.35 -523.726283 2 1 -0.0009 iter: 9 19:17:37 -4.77 -3.37 -523.723676 2 1 -0.0013 iter: 10 19:18:31 -5.22 -3.44 -523.723391 2 1 -0.0006 iter: 11 19:19:25 -5.49 -3.50 -523.722830 2 1 -0.0008 iter: 12 19:20:20 -5.75 -3.59 -523.722961 2 1 -0.0004 iter: 13 19:21:14 -5.98 -3.60 -523.722681 2 1 -0.0003 iter: 14 19:22:08 -6.13 -3.68 -523.722879 2 1 -0.0004 iter: 15 19:23:02 -5.94 -3.67 -523.722567 2 1 -0.0003 iter: 16 19:23:56 -5.86 -3.79 -523.722547 2 1 -0.0002 iter: 17 19:24:50 -5.91 -3.83 -523.722297 2 1 -0.0001 iter: 18 19:25:45 -6.11 -3.90 -523.722293 2 1 -0.0002 iter: 19 19:26:39 -6.33 -3.95 -523.722091 2 1 -0.0001 iter: 20 19:27:33 -6.21 -4.01 -523.722018 2 1 -0.0001 Converged after 20 iterations. Dipole moment: (-55.834882, -45.806723, -0.224924) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000096) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000029) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000008) 48 Ru ( 0.000000, 0.000000, -0.000014) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000015) 54 Ru ( 0.000000, 0.000000, 0.000124) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, 0.000005) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, -0.000009) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000016) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000009) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000007) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000076) 72 Ni ( 0.000000, 0.000000, -0.000049) 73 Ni ( 0.000000, 0.000000, -0.000030) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +379.440736 Potential: -538.206390 External: +0.000000 XC: -389.277660 Entropy (-ST): -0.433109 Local: +24.537850 -------------------------- Free energy: -523.938573 Extrapolated: -523.722018 Dipole-layer corrected work functions: 5.695873, 6.378274 eV Spin contamination: 0.000239 electrons Fermi level: -6.03707 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10826 0.26864 -6.10826 0.26864 0 341 -6.10216 0.26204 -6.10216 0.26205 0 342 -6.01322 0.12764 -6.01323 0.12766 0 343 -5.99897 0.10606 -5.99897 0.10606 1 340 -6.11230 0.27275 -6.11231 0.27276 1 341 -6.08259 0.23769 -6.08261 0.23772 1 342 -6.03056 0.15582 -6.03056 0.15583 1 343 -6.00511 0.11513 -6.00511 0.11514 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00367 0.04788 -0.35748 1 O 0.00016 -0.05494 0.51262 2 O -0.45931 -0.01451 -0.67886 3 O 0.45829 -0.01472 -0.67785 4 O 0.00565 -0.02229 -0.00723 5 O -0.00737 -0.02108 0.46920 6 O 0.01089 0.01782 -0.06691 7 O -0.01738 0.01694 -0.07287 8 O -0.00117 -0.03710 0.03043 9 O 0.00608 -0.05298 0.09757 10 O 0.01170 0.03325 -0.00346 11 O -0.02021 0.01934 0.00295 12 O 0.00315 -0.02697 0.00160 13 O 0.07874 -0.02261 0.00505 14 O -0.00199 -0.00339 -0.37391 15 O 0.00005 0.00773 0.52358 16 O -0.46511 0.01033 -0.68046 17 O 0.46406 0.01080 -0.68061 18 O -0.00073 -0.01165 0.07128 19 O -0.01185 -0.11858 0.39082 20 O -0.02031 -0.03246 -0.05283 21 O 0.01855 -0.03528 -0.06135 22 O 0.00377 -0.01962 0.00152 23 O -0.00800 -0.01231 -0.08667 24 O 0.01927 -0.00246 0.00361 25 O -0.02577 0.01859 0.00738 26 O 0.16071 0.01842 0.12156 27 O -0.04347 0.02231 0.00792 28 O 0.02036 -0.00620 0.00882 29 O -0.00340 -0.06167 -0.34532 30 O -0.00033 0.05307 0.53228 31 O -0.45863 0.00389 -0.68830 32 O 0.46390 0.00302 -0.68768 33 O -0.00036 -0.00147 0.00518 34 O -0.00984 0.04311 0.58688 35 O 0.01555 0.00504 -0.04038 36 O -0.01750 0.00604 -0.04754 37 O -0.00371 0.04249 -0.08242 38 O -0.00129 -0.00142 0.04506 39 O -0.01435 0.00933 0.01453 40 O 0.01478 0.01253 0.01295 41 O 0.00144 -0.01995 0.03176 42 O -0.06223 0.02335 -0.01365 43 O 0.06553 0.02868 -0.00421 44 O 0.00022 -0.00991 1.41023 45 O 0.00206 -0.00467 1.35325 46 O -0.00059 0.01316 1.40287 47 Ru 0.00055 0.01889 1.70186 48 Ru -0.00362 0.10136 -2.36731 49 Ru 0.00309 0.00311 0.21904 50 Ru 0.01496 0.09173 -0.33131 51 Ru -0.01782 0.03200 0.00758 52 Ru 0.00283 0.30515 -0.04109 53 Ru -0.02610 -0.04546 0.31089 54 Ru 0.02527 0.14869 -0.10930 55 Ru -0.00078 0.00065 1.72996 56 Ru 0.00006 -0.06896 -2.34970 57 Ru -0.00222 -0.03226 0.36097 58 Ru 0.01192 0.00376 -0.30835 59 Ru 0.00688 -0.02549 -0.00818 60 Ru 0.01169 -0.18125 -0.05104 61 Ru 0.00003 -0.02189 1.70392 62 Ru -0.00403 -0.02998 -2.35483 63 Ru 0.00046 0.01184 0.21497 64 Ru 0.00819 -0.07464 -0.34368 65 Ru -0.02640 -0.05322 -0.06734 66 Ru 0.02961 -0.01198 -0.11461 67 Ru 0.01959 -0.11425 0.27718 68 O -0.00656 -0.00708 -0.27260 69 O -0.00668 -0.00942 -0.25216 70 O -0.06452 -0.02259 -0.00696 71 Ni -0.01076 0.02689 0.01131 72 Ni -0.00125 -0.09542 0.05398 73 Ni -0.01098 0.07414 0.02225 74 H -0.15944 -0.00248 -0.13123 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O H Ru Ni 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 3.195492 0.003511 20.159965 ( 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 0.007530 -0.033343 23.347321 ( 0.0000, 0.0000, 0.0000) 9 O 3.189290 -0.000558 22.727885 ( 0.0000, 0.0000, 0.0000) 10 O 1.230141 1.539991 21.427791 ( 0.0000, 0.0000, 0.0000) 11 O 5.154649 1.539151 21.427788 ( 0.0000, 0.0000, 0.0000) 12 O -0.012420 0.054312 25.782100 ( 0.0000, 0.0000, 0.0000) 13 O 4.411985 1.554794 24.670582 ( 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 3.194910 3.100872 20.165483 ( 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 0.000230 3.072729 23.410145 ( 0.0000, 0.0000, 0.0000) 23 O 3.193638 3.104734 22.560804 ( 0.0000, 0.0000, 0.0000) 24 O 1.236791 4.646318 21.419441 ( 0.0000, 0.0000, 0.0000) 25 O 5.149966 4.646620 21.422147 ( 0.0000, 0.0000, 0.0000) 26 O -0.079219 3.163109 25.932259 ( 0.0000, 0.0000, 0.0000) 27 O 4.397263 4.705091 24.658150 ( 0.0000, 0.0000, 0.0000) 28 O 2.007543 4.686566 24.701459 ( 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 3.195568 6.207807 20.164831 ( 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 0.017440 6.207773 23.329405 ( 0.0000, 0.0000, 0.0000) 38 O 3.188904 6.206866 22.667679 ( 0.0000, 0.0000, 0.0000) 39 O 1.250904 7.762147 21.401983 ( 0.0000, 0.0000, 0.0000) 40 O 5.133374 7.760316 21.404668 ( 0.0000, 0.0000, 0.0000) 41 O 0.003858 6.253217 25.738589 ( 0.0000, 0.0000, 0.0000) 42 O 4.419296 7.752454 24.624893 ( 0.0000, 0.0000, 0.0000) 43 O 1.986080 7.751877 24.634462 ( 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 -0.005126 -0.019486 21.425370 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192446 1.509961 21.453681 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203545 0.016991 24.925759 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004632 1.492004 24.649630 ( 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 -0.004989 3.099999 21.451472 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192100 4.688979 21.441931 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005576 6.198429 21.447369 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190329 7.768685 21.463454 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.207007 6.198594 25.022037 ( 0.0000, 0.0000, 0.0000) 68 O 3.221745 6.266897 26.692138 ( 0.0000, 0.0000, 0.0000) 69 O 3.213021 -0.060709 26.611267 ( 0.0000, 0.0000, 0.0000) 70 O 1.983553 1.569203 24.710663 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007589 7.743735 24.589359 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005323 4.751892 24.602202 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208051 3.161533 24.496891 ( 0.0000, 0.0000, 1.1000) 74 H 0.669537 3.199989 26.556763 ( 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 19:30:01 -2.84 +inf -524.051280 4 1 -0.0001 iter: 2 19:30:56 -2.76 -2.39 -528.024246 3 1 -0.0002 iter: 3 19:31:50 -3.00 -1.75 -523.752999 3 1 -0.0003 iter: 4 19:32:44 -3.79 -3.09 -523.749451 2 1 -0.0004 iter: 5 19:33:38 -4.51 -3.07 -523.733462 2 1 -0.0002 iter: 6 19:34:32 -4.65 -3.33 -523.729854 3 1 -0.0002 iter: 7 19:35:27 -5.19 -3.40 -523.729026 2 1 -0.0003 iter: 8 19:36:21 -5.42 -3.56 -523.729289 2 1 -0.0000 iter: 9 19:37:15 -5.41 -3.41 -523.728013 2 1 -0.0000 iter: 10 19:38:09 -5.80 -3.75 -523.727882 2 1 -0.0001 iter: 11 19:39:03 -6.03 -3.80 -523.727721 2 1 -0.0001 iter: 12 19:39:58 -5.92 -3.86 -523.727906 1 1 +0.0001 iter: 13 19:40:52 -6.44 -3.80 -523.727585 2 1 +0.0001 iter: 14 19:41:46 -6.22 -3.87 -523.727574 2 1 +0.0001 iter: 15 19:42:40 -5.94 -4.00 -523.727577 2 1 +0.0000 iter: 16 19:43:34 -6.07 -4.00 -523.727396 2 1 +0.0001 Converged after 16 iterations. Dipole moment: (-55.963493, -45.571420, -0.216729) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000108) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000027) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000006) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, 0.000008) 48 Ru ( 0.000000, 0.000000, 0.000017) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, 0.000112) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, -0.000007) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000021) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000011) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000064) 72 Ni ( 0.000000, 0.000000, -0.000032) 73 Ni ( 0.000000, 0.000000, 0.000001) 74 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +380.316462 Potential: -538.877454 External: +0.000000 XC: -389.477846 Entropy (-ST): -0.432701 Local: +24.527793 -------------------------- Free energy: -523.943746 Extrapolated: -523.727396 Dipole-layer corrected work functions: 5.697385, 6.354923 eV Spin contamination: 0.000181 electrons Fermi level: -6.02615 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09690 0.26818 -6.09690 0.26818 0 341 -6.09114 0.26193 -6.09113 0.26191 0 342 -6.00250 0.12796 -6.00251 0.12797 0 343 -5.98695 0.10448 -5.98695 0.10448 1 340 -6.10167 0.27303 -6.10165 0.27302 1 341 -6.07238 0.23866 -6.07238 0.23866 1 342 -6.01957 0.15571 -6.01957 0.15571 1 343 -5.99411 0.11501 -5.99410 0.11500 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00386 0.04785 -0.35863 1 O 0.00006 -0.05660 0.50545 2 O -0.45748 -0.01447 -0.68375 3 O 0.45644 -0.01462 -0.68282 4 O 0.00410 -0.01164 0.00759 5 O -0.00789 -0.00910 0.47394 6 O 0.01222 0.01869 -0.06253 7 O -0.01789 0.01705 -0.06862 8 O 0.00002 0.00632 0.03190 9 O 0.00333 -0.01083 0.03145 10 O 0.00262 0.01602 -0.00065 11 O -0.01186 0.01308 0.00388 12 O 0.00111 -0.00580 -0.01689 13 O 0.04697 -0.00815 0.00909 14 O -0.00209 -0.00262 -0.37573 15 O 0.00012 0.00756 0.53214 16 O -0.46313 0.01046 -0.68585 17 O 0.46214 0.01086 -0.68606 18 O 0.00121 -0.00985 0.04452 19 O -0.01589 -0.11808 0.39286 20 O -0.02111 -0.03386 -0.04275 21 O 0.01989 -0.03574 -0.05102 22 O -0.00158 -0.01025 0.01123 23 O 0.00040 0.00073 -0.04139 24 O 0.00223 -0.00137 -0.00133 25 O -0.01168 0.00317 0.00085 26 O 0.01712 0.00965 0.01996 27 O -0.00989 0.00285 0.00489 28 O -0.00083 -0.00132 0.00179 29 O -0.00377 -0.06213 -0.34328 30 O -0.00024 0.05418 0.52892 31 O -0.45685 0.00389 -0.69308 32 O 0.46193 0.00305 -0.69244 33 O -0.00083 -0.00448 -0.02399 34 O -0.01032 0.04123 0.58453 35 O 0.01903 0.00376 -0.04430 36 O -0.02087 0.00444 -0.04996 37 O 0.00025 0.00890 -0.04217 38 O -0.00617 -0.01819 -0.00783 39 O -0.00713 0.01159 -0.00083 40 O 0.00692 0.01491 -0.00333 41 O 0.00028 -0.00008 0.01504 42 O -0.01543 0.00289 0.00430 43 O 0.02285 0.00079 0.00538 44 O 0.00022 -0.00894 1.41499 45 O 0.00197 -0.00403 1.35293 46 O -0.00067 0.01222 1.40606 47 Ru 0.00051 0.01870 1.69514 48 Ru -0.00318 0.10313 -2.36625 49 Ru 0.00299 0.00673 0.21506 50 Ru 0.01457 0.08761 -0.32499 51 Ru 0.00149 -0.00237 -0.01999 52 Ru 0.00402 -0.03950 0.00554 53 Ru -0.00529 0.03030 -0.01858 54 Ru -0.01398 -0.01865 -0.00633 55 Ru -0.00088 -0.00006 1.72277 56 Ru 0.00021 -0.07023 -2.34825 57 Ru -0.00139 -0.03248 0.35606 58 Ru 0.01214 0.00331 -0.31198 59 Ru 0.00256 0.00304 0.01432 60 Ru -0.00488 -0.01474 -0.00358 61 Ru -0.00001 -0.02111 1.69714 62 Ru -0.00385 -0.03013 -2.35268 63 Ru -0.00029 0.00711 0.20824 64 Ru 0.00960 -0.07030 -0.33906 65 Ru 0.00186 0.00288 0.02394 66 Ru -0.01075 0.03186 0.01268 67 Ru 0.00091 -0.00232 -0.03893 68 O -0.00353 0.00118 -0.03127 69 O -0.00429 0.00088 -0.01452 70 O -0.02433 -0.01701 -0.00831 71 Ni -0.00252 0.01469 -0.00759 72 Ni -0.00008 -0.01563 -0.00625 73 Ni 0.00358 0.01125 -0.01253 74 H -0.01733 -0.00418 -0.01492 Writing to Ni-ACD4-OH3-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 48.293 48.291 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 838.132 838.132 1.4% || Hamiltonian: 34.976 0.019 0.0% | Atomic: 3.811 0.032 0.0% | XC Correction: 3.780 3.780 0.0% | Calculate atomic Hamiltonians: 0.449 0.449 0.0% | Communicate: 13.150 13.150 0.0% | Hartree integrate/restrict: 0.265 0.265 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 7.116 3.298 0.0% | Communicate bwd 0: 0.657 0.657 0.0% | Communicate bwd 1: 0.674 0.674 0.0% | Communicate fwd 0: 0.579 0.579 0.0% | Communicate fwd 1: 0.758 0.758 0.0% | fft: 0.544 0.544 0.0% | fft2: 0.606 0.606 0.0% | XC 3D grid: 10.133 10.133 0.0% | vbar: 0.031 0.031 0.0% | LCAO initialization: 11.173 0.723 0.0% | LCAO eigensolver: 2.524 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.838 1.838 0.0% | Orbital Layouts: 0.676 0.676 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 6.775 6.775 0.0% | Set positions (LCAO WFS): 1.151 0.929 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.105 0.105 0.0% | mktci: 0.114 0.114 0.0% | Redistribute: 0.044 0.044 0.0% | SCF-cycle: 56684.632 388.587 0.6% | Davidson: 55154.468 10748.700 17.6% |------| Apply hamiltonian: 1308.945 1308.945 2.1% || Subspace diag: 7898.304 0.422 0.0% | calc_h_matrix: 3250.443 2088.836 3.4% || Apply hamiltonian: 1161.607 1161.607 1.9% || diagonalize: 365.395 365.395 0.6% | rotate_psi: 4282.044 4282.044 7.0% |--| calc. matrices: 22926.016 14789.387 24.2% |---------| Apply hamiltonian: 8136.629 8136.629 13.3% |----| diagonalize: 3695.111 3695.111 6.0% |-| rotate_psi: 8577.392 8577.392 14.0% |-----| Density: 145.271 0.024 0.0% | Atomic density matrices: 18.324 18.324 0.0% | Mix: 8.739 8.739 0.0% | Multipole moments: 0.516 0.516 0.0% | Pseudo density: 117.669 117.645 0.2% | Symmetrize density: 0.024 0.024 0.0% | Hamiltonian: 692.834 0.384 0.0% | Atomic: 75.640 0.658 0.0% | XC Correction: 74.983 74.983 0.1% | Calculate atomic Hamiltonians: 8.924 8.924 0.0% | Communicate: 263.998 263.998 0.4% | Hartree integrate/restrict: 5.121 5.121 0.0% | Poisson: 139.579 64.224 0.1% | Communicate bwd 0: 13.062 13.062 0.0% | Communicate bwd 1: 13.351 13.351 0.0% | Communicate fwd 0: 11.459 11.459 0.0% | Communicate fwd 1: 14.911 14.911 0.0% | fft: 10.576 10.576 0.0% | fft2: 11.995 11.995 0.0% | XC 3D grid: 198.574 198.574 0.3% | vbar: 0.613 0.613 0.0% | Orthonormalize: 303.472 0.030 0.0% | calc_s_matrix: 49.447 49.447 0.1% | inverse-cholesky: 148.929 148.929 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 105.059 105.059 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 3470.344 3470.344 5.7% |-| ------------------------------------------------------------------- Total: 61087.595 100.0% Memory usage: 724.62 MiB Date: Thu Oct 20 19:43:53 2022