___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node417.cluster Date: Fri Sep 16 06:47:18 2022 Arch: x86_64 Pid: 25029 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: 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: -2900561.995552 Spin-polarized calculation. Magnetic moment: 2.200000 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: 83.17 MiB Calculator: 236.39 MiB Density: 6.69 MiB Arrays: 2.10 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.83 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 227.88 MiB Arrays psit_nG: 149.06 MiB Eigensolver: 77.72 MiB Projections: 0.54 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 519 Number of bands in calculation: 424 Bands to converge: occupied states only Number of valence electrons: 697 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 424 bands from LCAO basis set O ONi O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.191948 -0.002172 20.170756 ( 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 0.026159 0.030535 23.387118 ( 0.0000, 0.0000, 0.0000) 9 O 3.204099 0.009802 22.679337 ( 0.0000, 0.0000, 0.0000) 10 O 1.246616 1.548719 21.414623 ( 0.0000, 0.0000, 0.0000) 11 O 5.140995 1.550758 21.426333 ( 0.0000, 0.0000, 0.0000) 12 O -0.059865 -0.077962 25.888972 ( 0.0000, 0.0000, 0.0000) 13 O 4.476332 1.574296 24.660641 ( 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 3.191764 3.111377 20.168904 ( 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 0.029248 3.114327 23.325566 ( 0.0000, 0.0000, 0.0000) 23 O 3.181553 3.094592 22.716529 ( 0.0000, 0.0000, 0.0000) 24 O 1.226159 4.662636 21.410134 ( 0.0000, 0.0000, 0.0000) 25 O 5.148056 4.674932 21.403499 ( 0.0000, 0.0000, 0.0000) 26 O 0.016154 3.056509 25.727626 ( 0.0000, 0.0000, 0.0000) 27 O 4.457576 4.672919 24.548472 ( 0.0000, 0.0000, 0.0000) 28 O 1.999157 4.667407 24.590983 ( 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 3.193344 6.224190 20.173183 ( 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 0.042659 6.198658 23.313152 ( 0.0000, 0.0000, 0.0000) 38 O 3.191587 6.212917 22.682153 ( 0.0000, 0.0000, 0.0000) 39 O 1.252991 7.801559 21.409515 ( 0.0000, 0.0000, 0.0000) 40 O 5.136812 7.785099 21.416600 ( 0.0000, 0.0000, 0.0000) 41 O 0.011208 6.173124 25.707407 ( 0.0000, 0.0000, 0.0000) 42 O 4.449971 7.694249 24.588534 ( 0.0000, 0.0000, 0.0000) 43 O 1.999266 7.734808 24.654645 ( 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 -0.007795 0.002934 21.428622 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182648 1.577833 21.457867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.241497 -0.037595 24.683503 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.032479 1.621221 24.618682 ( 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 -0.011201 3.123478 21.400277 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.175133 4.670575 21.477047 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226158 3.132288 24.868866 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009426 6.231335 21.439386 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186488 7.753804 21.454089 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.250870 6.195870 24.938439 ( 0.0000, 0.0000, 0.0000) 69 O 3.255467 6.145413 26.576359 ( 0.0000, 0.0000, 0.0000) 70 O 3.238183 3.145969 26.529063 ( 0.0000, 0.0000, 0.0000) 71 O 3.207350 -0.051941 26.588579 ( 0.0000, 0.0000, 0.0000) 72 O 1.993378 1.545146 24.673358 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.044617 7.669033 24.611396 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.030015 4.661124 24.544835 ( 0.0000, 0.0000, 1.1000) 75 H 0.663597 -0.089596 26.518467 ( 0.0000, 0.0000, 0.0000) 76 O 2.223359 -0.074886 27.360978 ( 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 06:48:44 +0.75 +inf -671.156369 3 1 +0.2118 iter: 2 06:49:48 -0.25 -0.99 -674.566361 37 1 +0.1042 iter: 3 06:50:53 -0.62 -0.98 -676.605807 4 1 +0.1520 iter: 4 06:51:57 -0.71 -1.00 -600.135409 38 1 +0.1578 iter: 5 06:53:02 -0.58 -1.13 -607.458334 4 1 +0.0602 iter: 6 06:54:06 -1.01 -1.11 -592.063862 4 1 +0.1972 iter: 7 06:55:11 -0.98 -1.15 -553.095103 36 1 +0.1016 iter: 8 06:56:15 -1.09 -1.31 -544.769400 4 1 +0.0985 iter: 9 06:57:20 -1.31 -1.40 -540.106321 4 1 +0.0815 iter: 10 06:58:24 -2.27 -1.46 -539.328749 3 1 +0.0433 iter: 11 06:59:29 -2.45 -1.47 -538.684567 4 1 +0.0390 iter: 12 07:00:33 -2.17 -1.49 -538.378248 5 1 +0.0312 iter: 13 07:01:38 -2.06 -1.53 -537.515304 4 1 +0.0231 iter: 14 07:02:42 -2.23 -1.57 -536.678757 3 1 +0.0126 iter: 15 07:03:47 -2.46 -1.62 -536.493276 4 1 +0.0134 iter: 16 07:04:51 -2.68 -1.66 -536.908671 4 1 +0.0054 iter: 17 07:05:56 -2.37 -1.68 -538.144254 4 1 +0.0197 iter: 18 07:07:00 -2.37 -1.70 -536.971144 3 1 +0.0007 iter: 19 07:08:04 -2.50 -1.85 -536.935332 4 1 +0.0060 iter: 20 07:09:09 -2.61 -1.98 -537.132831 4 1 +0.0103 iter: 21 07:10:13 -2.68 -2.03 -536.929613 2 1 -0.0002 iter: 22 07:11:17 -2.75 -2.13 -536.971969 4 1 +0.0083 iter: 23 07:12:22 -2.80 -2.14 -536.652108 3 1 +0.0039 iter: 24 07:13:27 -2.98 -2.30 -536.633575 3 1 +0.0051 iter: 25 07:14:31 -3.35 -2.30 -536.600899 3 1 +0.0040 iter: 26 07:15:36 -3.83 -2.33 -536.589753 3 1 +0.0051 iter: 27 07:16:40 -3.76 -2.33 -536.578099 3 1 +0.0027 iter: 28 07:17:45 -3.59 -2.34 -536.528259 3 1 +0.0031 iter: 29 07:18:50 -3.56 -2.38 -536.511113 4 1 +0.0019 iter: 30 07:19:54 -3.45 -2.39 -536.455992 3 1 +0.0058 iter: 31 07:20:59 -3.95 -2.45 -536.441957 3 1 +0.0044 iter: 32 07:22:03 -3.76 -2.48 -536.417658 3 1 +0.0066 iter: 33 07:23:08 -3.53 -2.52 -536.403403 3 1 +0.0051 iter: 34 07:24:12 -3.73 -2.58 -536.407876 3 1 +0.0085 iter: 35 07:25:16 -3.89 -2.58 -536.404188 3 1 +0.0100 iter: 36 07:26:21 -3.89 -2.62 -536.401870 3 1 +0.0079 iter: 37 07:27:25 -4.04 -2.65 -536.408975 3 1 +0.0070 iter: 38 07:28:30 -4.02 -2.65 -536.415770 3 1 +0.0091 iter: 39 07:29:34 -4.48 -2.65 -536.414103 3 1 +0.0097 iter: 40 07:30:39 -4.54 -2.67 -536.420657 3 1 +0.0095 iter: 41 07:31:43 -4.36 -2.68 -536.421750 2 1 +0.0095 iter: 42 07:32:48 -4.43 -2.71 -536.427580 3 1 +0.0090 iter: 43 07:33:52 -4.61 -2.70 -536.425069 3 1 +0.0054 iter: 44 07:34:57 -4.73 -2.72 -536.420826 3 1 +0.0072 iter: 45 07:36:01 -4.57 -2.76 -536.418620 3 1 +0.0068 iter: 46 07:37:06 -4.56 -2.78 -536.417702 3 1 +0.0078 iter: 47 07:38:11 -4.96 -2.79 -536.414558 3 1 +0.0071 iter: 48 07:39:15 -4.74 -2.81 -536.411613 3 1 +0.0066 iter: 49 07:40:20 -4.54 -2.83 -536.407556 3 1 +0.0056 iter: 50 07:41:25 -4.58 -2.85 -536.405594 3 1 +0.0078 iter: 51 07:42:29 -4.73 -2.86 -536.406461 2 1 +0.0099 iter: 52 07:43:33 -4.78 -2.83 -536.398838 3 1 +0.0081 iter: 53 07:44:38 -4.69 -2.90 -536.396906 3 1 +0.0083 iter: 54 07:45:42 -4.68 -2.91 -536.394303 3 1 +0.0074 iter: 55 07:46:47 -4.78 -2.92 -536.393792 2 1 +0.0067 iter: 56 07:47:51 -4.98 -2.92 -536.392228 3 1 +0.0070 iter: 57 07:48:55 -4.84 -2.94 -536.389837 3 1 +0.0059 iter: 58 07:50:00 -4.71 -2.96 -536.388700 3 1 +0.0050 iter: 59 07:51:04 -4.70 -2.98 -536.392210 2 1 +0.0063 iter: 60 07:52:09 -4.98 -2.93 -536.387295 3 1 +0.0049 iter: 61 07:53:14 -5.02 -3.00 -536.386444 2 1 +0.0052 iter: 62 07:54:18 -4.88 -3.02 -536.385861 2 1 +0.0031 iter: 63 07:55:23 -4.89 -3.03 -536.387101 3 1 +0.0087 iter: 64 07:56:27 -5.58 -3.02 -536.385713 3 1 +0.0082 iter: 65 07:57:32 -5.23 -3.04 -536.385458 3 1 +0.0096 iter: 66 07:58:36 -5.03 -3.06 -536.385468 3 1 +0.0076 iter: 67 07:59:41 -5.03 -3.07 -536.386974 3 1 +0.0117 iter: 68 08:00:45 -5.16 -3.07 -536.388364 3 1 +0.0107 iter: 69 08:01:50 -4.91 -3.00 -536.384652 3 1 +0.0136 iter: 70 08:02:55 -5.08 -3.14 -536.384646 3 1 +0.0101 iter: 71 08:03:59 -5.11 -3.15 -536.385192 3 1 +0.0131 iter: 72 08:05:03 -5.43 -3.16 -536.386081 3 1 +0.0077 iter: 73 08:06:08 -5.30 -3.10 -536.384142 3 1 +0.0093 iter: 74 08:07:12 -5.31 -3.21 -536.384057 2 1 +0.0047 iter: 75 08:08:17 -5.36 -3.22 -536.384255 2 1 +0.0073 iter: 76 08:09:21 -5.54 -3.24 -536.384487 2 1 +0.0035 iter: 77 08:10:25 -5.63 -3.21 -536.383834 2 1 +0.0059 iter: 78 08:11:30 -5.44 -3.27 -536.383740 2 1 +0.0011 iter: 79 08:12:34 -5.40 -3.29 -536.383764 2 1 +0.0064 iter: 80 08:13:39 -5.50 -3.31 -536.384687 3 1 +0.0027 iter: 81 08:14:43 -5.66 -3.25 -536.383898 3 1 +0.0077 iter: 82 08:15:47 -5.64 -3.34 -536.383842 2 1 +0.0044 iter: 83 08:16:52 -5.42 -3.36 -536.383915 2 1 +0.0134 iter: 84 08:17:56 -5.40 -3.38 -536.384704 3 1 +0.0098 iter: 85 08:19:01 -5.88 -3.33 -536.384143 3 1 +0.0152 iter: 86 08:20:05 -5.77 -3.40 -536.384140 3 1 +0.0089 iter: 87 08:21:10 -5.59 -3.43 -536.384227 2 1 +0.0145 iter: 88 08:22:14 -5.68 -3.45 -536.384553 2 1 +0.0065 iter: 89 08:23:18 -5.94 -3.42 -536.384627 2 1 +0.0111 iter: 90 08:24:23 -5.81 -3.44 -536.384319 2 1 +0.0029 iter: 91 08:25:27 -5.83 -3.49 -536.384321 2 1 +0.0095 iter: 92 08:26:32 -5.85 -3.49 -536.384357 2 1 +0.0022 iter: 93 08:27:36 -6.07 -3.47 -536.384624 2 1 +0.0102 iter: 94 08:28:40 -6.01 -3.46 -536.384145 2 1 +0.0025 iter: 95 08:29:45 -5.97 -3.52 -536.384067 2 1 +0.0126 iter: 96 08:30:50 -5.97 -3.53 -536.383917 2 1 +0.0047 iter: 97 08:31:54 -6.27 -3.53 -536.384108 2 1 +0.0152 iter: 98 08:32:58 -6.22 -3.52 -536.383752 2 1 +0.0061 iter: 99 08:34:03 -6.00 -3.57 -536.383620 2 1 +0.0185 iter: 100 08:35:07 -6.06 -3.59 -536.383466 2 1 +0.0073 iter: 101 08:36:12 -6.35 -3.60 -536.383581 2 1 +0.0191 iter: 102 08:37:16 -6.32 -3.58 -536.383327 2 1 +0.0060 iter: 103 08:38:21 -6.09 -3.62 -536.383227 2 1 +0.0193 iter: 104 08:39:25 -6.17 -3.64 -536.383116 2 1 +0.0037 iter: 105 08:40:30 -6.36 -3.65 -536.383220 2 1 +0.0180 iter: 106 08:41:34 -6.46 -3.64 -536.383033 2 1 +0.0010 iter: 107 08:42:38 -6.30 -3.67 -536.382990 2 1 +0.0184 iter: 108 08:43:43 -6.29 -3.69 -536.382924 2 1 -0.0000 iter: 109 08:44:47 -6.46 -3.71 -536.383018 2 1 +0.0208 iter: 110 08:45:51 -6.57 -3.71 -536.382918 2 1 +0.0012 iter: 111 08:46:56 -6.42 -3.74 -536.382916 2 1 +0.0262 iter: 112 08:48:00 -6.38 -3.77 -536.382922 2 1 +0.0037 iter: 113 08:49:04 -6.51 -3.79 -536.383032 2 1 +0.0313 iter: 114 08:50:09 -6.60 -3.78 -536.382995 2 1 +0.0056 iter: 115 08:51:13 -6.48 -3.82 -536.383039 2 1 +0.0375 iter: 116 08:52:18 -6.41 -3.84 -536.383109 2 1 +0.0060 iter: 117 08:53:22 -6.46 -3.85 -536.383235 2 1 +0.0409 iter: 118 08:54:26 -6.50 -3.85 -536.383269 2 1 +0.0037 iter: 119 08:55:31 -6.38 -3.87 -536.383377 2 1 +0.0453 iter: 120 08:56:35 -6.30 -3.89 -536.383507 2 1 -0.0003 iter: 121 08:57:39 -6.33 -3.89 -536.383703 2 1 +0.0465 iter: 122 08:58:44 -6.31 -3.88 -536.383792 2 1 -0.0056 iter: 123 08:59:48 -6.25 -3.90 -536.383992 2 1 +0.0527 iter: 124 09:00:53 -6.15 -3.92 -536.384213 2 1 -0.0097 iter: 125 09:02:02 -6.16 -3.93 -536.384446 2 1 +0.0578 iter: 126 09:03:07 -6.05 -3.94 -536.384764 2 1 -0.0165 iter: 127 09:04:11 -6.03 -3.95 -536.385051 2 1 +0.0645 iter: 128 09:05:16 -5.97 -3.95 -536.385464 2 1 -0.0258 iter: 129 09:06:20 -5.93 -3.95 -536.385881 2 1 +0.0685 iter: 130 09:07:25 -5.85 -3.99 -536.386421 2 1 -0.0318 iter: 131 09:08:29 -5.75 -3.98 -536.386948 2 1 +0.0897 iter: 132 09:09:33 -5.75 -4.00 -536.387756 2 1 -0.0180 iter: 133 09:10:38 -5.57 -3.96 -536.388205 2 1 +0.1382 iter: 134 09:11:42 -5.56 -3.95 -536.389606 2 1 +0.0066 iter: 135 09:12:46 -5.44 -3.92 -536.390062 2 1 +0.1821 iter: 136 09:13:51 -5.42 -3.91 -536.392259 2 1 +0.0329 iter: 137 09:14:55 -5.35 -3.83 -536.392780 2 1 +0.2169 iter: 138 09:15:59 -5.39 -3.85 -536.395410 2 1 +0.0968 iter: 139 09:17:03 -5.04 -3.84 -536.394840 2 1 +0.3682 iter: 140 09:18:08 -5.01 -3.74 -536.398927 2 1 +0.2135 iter: 141 09:19:12 -5.20 -3.77 -536.399412 2 1 +0.4146 iter: 142 09:20:16 -4.99 -3.71 -536.406591 2 1 +0.2093 iter: 143 09:21:21 -4.85 -3.32 -536.408972 3 1 +0.2344 iter: 144 09:22:25 -4.44 -3.66 -536.392183 3 1 +0.2165 iter: 145 09:23:29 -3.89 -3.84 -536.385201 3 1 +0.2518 iter: 146 09:24:34 -4.81 -3.98 -536.386492 2 1 +0.3218 iter: 147 09:25:38 -4.80 -4.01 -536.386466 2 1 +0.3394 iter: 148 09:26:42 -4.96 -4.02 -536.388250 2 1 +0.4261 iter: 149 09:27:47 -4.65 -3.97 -536.388489 2 1 +0.4057 iter: 150 09:28:51 -4.90 -3.97 -536.390410 2 1 +0.5521 iter: 151 09:29:55 -4.45 -3.97 -536.392328 2 1 +0.3451 iter: 152 09:31:00 -4.96 -3.75 -536.394699 2 1 +0.5030 iter: 153 09:32:04 -4.65 -3.74 -536.394097 2 1 +0.1322 iter: 154 09:33:08 -5.06 -3.78 -536.397958 2 1 +0.2935 iter: 155 09:34:13 -4.60 -3.72 -536.393688 3 1 -0.1388 iter: 156 09:35:18 -4.86 -3.85 -536.398487 2 1 -0.0713 iter: 157 09:36:23 -4.69 -3.68 -536.390957 2 1 -0.3251 iter: 158 09:37:27 -5.17 -3.72 -536.394295 2 1 -0.3507 iter: 159 09:38:31 -4.25 -3.87 -536.385005 2 1 -0.3079 iter: 160 09:39:36 -4.99 -3.95 -536.386745 2 1 -0.4065 iter: 161 09:40:40 -4.60 -3.94 -536.383534 2 1 -0.0464 iter: 162 09:41:45 -5.10 -3.99 -536.383907 2 1 -0.0268 iter: 163 09:42:49 -5.54 -3.94 -536.384174 2 1 -0.0414 iter: 164 09:43:54 -5.69 -4.00 -536.383467 2 1 +0.0346 iter: 165 09:44:58 -6.04 -4.01 -536.383627 2 1 +0.0686 Converged after 165 iterations. Dipole moment: (-64.922131, -35.303250, -0.309499) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.039738) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000443) 1 O ( 0.000000, 0.000000, 0.000485) 2 O ( 0.000000, 0.000000, 0.000380) 3 O ( 0.000000, 0.000000, 0.000389) 4 O ( 0.000000, 0.000000, 0.000282) 5 O ( 0.000000, 0.000000, -0.000199) 6 O ( 0.000000, 0.000000, 0.000102) 7 O ( 0.000000, 0.000000, 0.000111) 8 O ( 0.000000, 0.000000, 0.000975) 9 O ( 0.000000, 0.000000, -0.000378) 10 O ( 0.000000, 0.000000, 0.000210) 11 O ( 0.000000, 0.000000, 0.000235) 12 O ( 0.000000, 0.000000, -0.000303) 13 O ( 0.000000, 0.000000, -0.000137) 14 O ( 0.000000, 0.000000, 0.000134) 15 O ( 0.000000, 0.000000, 0.001730) 16 O ( 0.000000, 0.000000, 0.000044) 17 O ( 0.000000, 0.000000, 0.000089) 18 O ( 0.000000, 0.000000, -0.000686) 19 O ( 0.000000, 0.000000, 0.000011) 20 O ( 0.000000, 0.000000, 0.000227) 21 O ( 0.000000, 0.000000, 0.000083) 22 O ( 0.000000, 0.000000, -0.000454) 23 O ( 0.000000, 0.000000, -0.000509) 24 O ( 0.000000, 0.000000, 0.000059) 25 O ( 0.000000, 0.000000, -0.000020) 26 O ( 0.000000, 0.000000, -0.006909) 27 O ( 0.000000, 0.000000, 0.000335) 28 O ( 0.000000, 0.000000, 0.000386) 29 O ( 0.000000, 0.000000, 0.000051) 30 O ( 0.000000, 0.000000, 0.001612) 31 O ( 0.000000, 0.000000, 0.000542) 32 O ( 0.000000, 0.000000, 0.000538) 33 O ( 0.000000, 0.000000, -0.000509) 34 O ( 0.000000, 0.000000, 0.000015) 35 O ( 0.000000, 0.000000, 0.000122) 36 O ( 0.000000, 0.000000, 0.000121) 37 O ( 0.000000, 0.000000, 0.001766) 38 O ( 0.000000, 0.000000, -0.000433) 39 O ( 0.000000, 0.000000, 0.000100) 40 O ( 0.000000, 0.000000, 0.000024) 41 O ( 0.000000, 0.000000, -0.000386) 42 O ( 0.000000, 0.000000, -0.000019) 43 O ( 0.000000, 0.000000, -0.000109) 44 O ( 0.000000, 0.000000, 0.009679) 45 O ( 0.000000, 0.000000, -0.000900) 46 O ( 0.000000, 0.000000, -0.002196) 47 Ru ( 0.000000, 0.000000, 0.013328) 48 Ru ( 0.000000, 0.000000, 0.036215) 49 Ru ( 0.000000, 0.000000, 0.003897) 50 Ru ( 0.000000, 0.000000, -0.000769) 51 Ru ( 0.000000, 0.000000, 0.003128) 52 Ru ( 0.000000, 0.000000, -0.004915) 53 Ru ( 0.000000, 0.000000, -0.002728) 54 Ru ( 0.000000, 0.000000, -0.021584) 55 Ru ( 0.000000, 0.000000, -0.004001) 56 Ru ( 0.000000, 0.000000, -0.038618) 57 Ru ( 0.000000, 0.000000, 0.002804) 58 Ru ( 0.000000, 0.000000, -0.001237) 59 Ru ( 0.000000, 0.000000, 0.002195) 60 Ru ( 0.000000, 0.000000, -0.005353) 61 Ru ( 0.000000, 0.000000, 0.001705) 62 Ru ( 0.000000, 0.000000, 0.002188) 63 Ru ( 0.000000, 0.000000, 0.020202) 64 Ru ( 0.000000, 0.000000, 0.002285) 65 Ru ( 0.000000, 0.000000, 0.000950) 66 Ru ( 0.000000, 0.000000, -0.001616) 67 Ru ( 0.000000, 0.000000, -0.004191) 68 Ru ( 0.000000, 0.000000, 0.000895) 69 O ( 0.000000, 0.000000, 0.000369) 70 O ( 0.000000, 0.000000, 0.000781) 71 O ( 0.000000, 0.000000, 0.001466) 72 O ( 0.000000, 0.000000, -0.000221) 73 Ni ( 0.000000, 0.000000, 0.003876) 74 Ni ( 0.000000, 0.000000, 0.014366) 75 H ( 0.000000, 0.000000, -0.000013) 76 O ( 0.000000, 0.000000, 0.002061) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +413.100853 Potential: -573.648081 External: +0.000000 XC: -400.973453 Entropy (-ST): -0.424185 Local: +25.349147 -------------------------- Free energy: -536.595719 Extrapolated: -536.383627 Dipole-layer corrected work functions: 5.699900, 6.638892 eV Spin contamination: 0.121330 electrons Fermi level: -6.16940 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28457 0.30305 -6.28014 0.30052 0 347 -6.22949 0.25628 -6.21924 0.24348 0 348 -6.19528 0.20886 -6.19496 0.20837 0 349 -6.15043 0.13543 -6.14841 0.13220 1 346 -6.25032 0.27820 -6.23544 0.26311 1 347 -6.21571 0.23877 -6.21950 0.24383 1 348 -6.16685 0.16242 -6.16510 0.15952 1 349 -6.11728 0.08690 -6.11261 0.08104 No gap Forces in eV/Ang: 0 O -0.00640 -0.00123 -0.39544 1 O 0.02131 -0.00842 0.46968 2 O -0.46349 0.02182 -0.69520 3 O 0.46543 0.01797 -0.69298 4 O 0.02885 0.07308 0.09718 5 O -0.04599 0.09752 0.27705 6 O 0.02287 -0.01579 -0.04869 7 O -0.03210 -0.01327 -0.07568 8 O -0.04200 0.05449 0.02833 9 O 0.06352 -0.11616 0.09411 10 O -0.29054 0.13528 -0.09533 11 O 0.05002 0.07940 -0.07834 12 O -1.25686 0.25892 -1.02878 13 O -0.19878 0.00184 -0.11258 14 O -0.00718 -0.04351 -0.34938 15 O -0.00484 0.00351 0.52269 16 O -0.45894 -0.00733 -0.70110 17 O 0.46207 -0.00533 -0.69207 18 O 0.02039 0.01366 0.05067 19 O -0.02633 -0.03315 0.35125 20 O 0.01847 -0.00795 -0.04431 21 O -0.02992 -0.01212 -0.04120 22 O 0.00742 0.17701 -0.25426 23 O 0.07396 0.08753 0.08847 24 O 0.40475 0.02056 -0.12412 25 O -0.36200 -0.07261 0.03032 26 O 0.06458 0.28746 0.50583 27 O -0.09620 -0.11869 0.07690 28 O 0.13037 -0.06008 -0.06018 29 O -0.01070 0.05095 -0.34585 30 O -0.00731 -0.00359 0.54763 31 O -0.46617 -0.01470 -0.69731 32 O 0.47499 -0.01169 -0.69518 33 O -0.01757 -0.05338 0.06069 34 O 0.00070 -0.04989 0.53723 35 O 0.00073 0.03321 -0.05204 36 O -0.00514 0.03109 -0.07926 37 O 0.05032 0.21223 0.03551 38 O -0.00488 0.10536 -0.00447 39 O -0.19893 -0.24204 -0.00139 40 O 0.10422 0.01540 0.02720 41 O 0.09309 -0.38810 0.26969 42 O 0.14818 -0.09021 0.07010 43 O 0.28516 -0.40333 0.04878 44 O 0.03244 0.00203 1.36718 45 O -0.00384 0.00032 1.37767 46 O 0.00016 -0.00027 1.37954 47 Ru -0.00501 -0.00316 1.75734 48 Ru -0.03553 -0.02692 -2.31661 49 Ru -0.03800 -0.01353 0.48013 50 Ru 0.03269 -0.10333 -0.40808 51 Ru 0.08415 -0.01589 0.25761 52 Ru 0.02994 -0.16789 -0.22106 53 Ru 0.03495 0.16924 -0.09922 54 Ru -0.12118 -0.71824 -0.05300 55 Ru -0.00023 -0.01735 1.69031 56 Ru 0.00780 0.02072 -2.32617 57 Ru 0.03786 0.02664 0.40430 58 Ru 0.04130 0.11316 -0.39177 59 Ru 0.04154 -0.33259 0.16795 60 Ru 0.04338 -0.16469 -0.43631 61 Ru 0.09361 -0.19064 -1.36618 62 Ru 0.00139 0.02486 1.70196 63 Ru -0.04283 0.00887 -2.30206 64 Ru 0.03668 -0.01989 0.36523 65 Ru 0.03398 -0.00403 -0.36047 66 Ru 0.00013 0.23997 0.02377 67 Ru -0.04031 0.11256 -0.17845 68 Ru -0.43329 0.33898 -2.00039 69 O 0.05331 -0.03888 1.97779 70 O 0.04602 0.04064 1.43506 71 O 0.98669 0.06715 -0.73132 72 O 0.08585 0.15403 -0.00546 73 Ni -0.22021 0.30537 -0.59093 74 Ni 0.02755 0.39936 0.24336 75 H 1.00987 -0.08153 0.89063 76 O -0.78072 -0.00794 0.94604 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.192360 -0.001128 20.172144 ( 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 0.025559 0.031314 23.387523 ( 0.0000, 0.0000, 0.0000) 9 O 3.205007 0.008143 22.680681 ( 0.0000, 0.0000, 0.0000) 10 O 1.242465 1.550652 21.413261 ( 0.0000, 0.0000, 0.0000) 11 O 5.141710 1.551892 21.425214 ( 0.0000, 0.0000, 0.0000) 12 O -0.077820 -0.074263 25.874275 ( 0.0000, 0.0000, 0.0000) 13 O 4.473493 1.574322 24.659033 ( 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 3.192055 3.111573 20.169628 ( 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 0.029354 3.116855 23.321934 ( 0.0000, 0.0000, 0.0000) 23 O 3.182609 3.095843 22.717793 ( 0.0000, 0.0000, 0.0000) 24 O 1.231941 4.662930 21.408361 ( 0.0000, 0.0000, 0.0000) 25 O 5.142884 4.673895 21.403933 ( 0.0000, 0.0000, 0.0000) 26 O 0.017076 3.060616 25.734852 ( 0.0000, 0.0000, 0.0000) 27 O 4.456202 4.671223 24.549571 ( 0.0000, 0.0000, 0.0000) 28 O 2.001020 4.666549 24.590123 ( 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 3.193093 6.223427 20.174050 ( 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 0.043378 6.201690 23.313659 ( 0.0000, 0.0000, 0.0000) 38 O 3.191517 6.214422 22.682089 ( 0.0000, 0.0000, 0.0000) 39 O 1.250149 7.798102 21.409495 ( 0.0000, 0.0000, 0.0000) 40 O 5.138301 7.785319 21.416989 ( 0.0000, 0.0000, 0.0000) 41 O 0.012538 6.167579 25.711259 ( 0.0000, 0.0000, 0.0000) 42 O 4.452087 7.692961 24.589535 ( 0.0000, 0.0000, 0.0000) 43 O 2.003340 7.729046 24.655342 ( 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 -0.006592 0.002707 21.432303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183075 1.575434 21.454709 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.241996 -0.035177 24.682085 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030748 1.610960 24.617925 ( 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 -0.010607 3.118727 21.402677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.175753 4.668223 21.470814 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227495 3.129565 24.849349 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009424 6.234763 21.439725 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185912 7.755412 21.451539 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.244680 6.200713 24.909862 ( 0.0000, 0.0000, 0.0000) 69 O 3.256228 6.144858 26.604613 ( 0.0000, 0.0000, 0.0000) 70 O 3.238841 3.146550 26.549563 ( 0.0000, 0.0000, 0.0000) 71 O 3.221446 -0.050982 26.578132 ( 0.0000, 0.0000, 0.0000) 72 O 1.994604 1.547347 24.673280 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.041471 7.673395 24.602954 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.030409 4.666829 24.548312 ( 0.0000, 0.0000, 1.1000) 75 H 0.678024 -0.090760 26.531190 ( 0.0000, 0.0000, 0.0000) 76 O 2.212206 -0.074999 27.374493 ( 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 09:47:20 -1.36 +inf -580.667989 36 1 +0.0320 iter: 2 09:48:24 -0.80 -1.38 -822.696890 37 1 -0.0101 iter: 3 09:49:29 -1.19 -0.97 -544.719182 34 1 -0.0169 iter: 4 09:50:33 -1.60 -1.65 -537.144552 36 1 -0.0007 iter: 5 09:51:38 -2.11 -2.29 -537.020406 4 1 +0.0033 iter: 6 09:52:43 -2.70 -2.28 -537.120196 4 1 -0.0012 iter: 7 09:53:47 -2.98 -2.26 -536.601981 3 1 +0.0040 iter: 8 09:54:52 -3.35 -2.69 -536.577818 3 1 +0.0059 iter: 9 09:55:56 -3.51 -2.78 -536.553803 3 1 +0.0074 iter: 10 09:57:01 -3.57 -2.87 -536.575687 3 1 +0.0036 iter: 11 09:58:05 -3.94 -2.69 -536.539159 3 1 +0.0054 iter: 12 09:59:10 -3.94 -2.95 -536.539908 3 1 +0.0059 iter: 13 10:00:14 -3.85 -2.88 -536.536666 3 1 +0.0096 iter: 14 10:01:19 -4.08 -2.90 -536.530014 3 1 -0.0008 iter: 15 10:02:24 -4.03 -2.98 -536.533673 3 1 -0.0012 iter: 16 10:03:28 -4.52 -2.97 -536.522563 3 1 -0.0000 iter: 17 10:04:33 -4.46 -3.17 -536.520792 3 1 +0.0011 iter: 18 10:05:38 -4.31 -3.33 -536.519952 3 1 -0.0002 iter: 19 10:06:42 -4.49 -3.36 -536.518262 3 1 +0.0005 iter: 20 10:07:47 -4.98 -3.48 -536.517737 3 1 +0.0012 iter: 21 10:08:51 -5.52 -3.54 -536.517834 3 1 +0.0013 iter: 22 10:09:55 -5.60 -3.56 -536.517756 2 1 +0.0019 iter: 23 10:11:00 -5.68 -3.61 -536.517771 3 1 -0.0005 iter: 24 10:12:04 -5.72 -3.74 -536.517848 2 1 -0.0006 iter: 25 10:13:09 -5.66 -3.81 -536.518374 3 1 -0.0011 iter: 26 10:14:14 -6.13 -3.68 -536.517981 2 1 -0.0007 iter: 27 10:15:18 -6.24 -3.89 -536.518075 2 1 -0.0008 iter: 28 10:16:23 -6.25 -3.89 -536.518125 2 1 -0.0002 iter: 29 10:17:27 -6.57 -3.89 -536.518079 2 1 +0.0006 iter: 30 10:18:32 -5.93 -3.91 -536.518694 3 1 +0.0010 iter: 31 10:19:37 -6.02 -3.58 -536.517900 3 1 +0.0013 iter: 32 10:20:41 -6.73 -4.16 -536.517878 2 1 +0.0015 Converged after 32 iterations. Dipole moment: (-63.887176, -35.805671, -0.379619) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000902) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000019) 2 O ( 0.000000, 0.000000, 0.000015) 3 O ( 0.000000, 0.000000, 0.000015) 4 O ( 0.000000, 0.000000, -0.000012) 5 O ( 0.000000, 0.000000, -0.000062) 6 O ( 0.000000, 0.000000, 0.000009) 7 O ( 0.000000, 0.000000, 0.000009) 8 O ( 0.000000, 0.000000, 0.000195) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000063) 11 O ( 0.000000, 0.000000, 0.000061) 12 O ( 0.000000, 0.000000, -0.000074) 13 O ( 0.000000, 0.000000, -0.000023) 14 O ( 0.000000, 0.000000, 0.000021) 15 O ( 0.000000, 0.000000, 0.000033) 16 O ( 0.000000, 0.000000, 0.000018) 17 O ( 0.000000, 0.000000, 0.000017) 18 O ( 0.000000, 0.000000, -0.000048) 19 O ( 0.000000, 0.000000, 0.000008) 20 O ( 0.000000, 0.000000, 0.000016) 21 O ( 0.000000, 0.000000, 0.000016) 22 O ( 0.000000, 0.000000, -0.000112) 23 O ( 0.000000, 0.000000, -0.000069) 24 O ( 0.000000, 0.000000, 0.000014) 25 O ( 0.000000, 0.000000, 0.000007) 26 O ( 0.000000, 0.000000, -0.001392) 27 O ( 0.000000, 0.000000, 0.000068) 28 O ( 0.000000, 0.000000, 0.000069) 29 O ( 0.000000, 0.000000, 0.000027) 30 O ( 0.000000, 0.000000, 0.000017) 31 O ( 0.000000, 0.000000, 0.000032) 32 O ( 0.000000, 0.000000, 0.000033) 33 O ( 0.000000, 0.000000, -0.000024) 34 O ( 0.000000, 0.000000, 0.000007) 35 O ( 0.000000, 0.000000, 0.000011) 36 O ( 0.000000, 0.000000, 0.000011) 37 O ( 0.000000, 0.000000, 0.000260) 38 O ( 0.000000, 0.000000, -0.000038) 39 O ( 0.000000, 0.000000, 0.000040) 40 O ( 0.000000, 0.000000, 0.000026) 41 O ( 0.000000, 0.000000, 0.000063) 42 O ( 0.000000, 0.000000, 0.000030) 43 O ( 0.000000, 0.000000, 0.000029) 44 O ( 0.000000, 0.000000, -0.000015) 45 O ( 0.000000, 0.000000, 0.000023) 46 O ( 0.000000, 0.000000, 0.000025) 47 Ru ( 0.000000, 0.000000, 0.000459) 48 Ru ( 0.000000, 0.000000, -0.000083) 49 Ru ( 0.000000, 0.000000, 0.000146) 50 Ru ( 0.000000, 0.000000, -0.000363) 51 Ru ( 0.000000, 0.000000, 0.001586) 52 Ru ( 0.000000, 0.000000, -0.000790) 53 Ru ( 0.000000, 0.000000, 0.000180) 54 Ru ( 0.000000, 0.000000, -0.005048) 55 Ru ( 0.000000, 0.000000, 0.000027) 56 Ru ( 0.000000, 0.000000, 0.000164) 57 Ru ( 0.000000, 0.000000, 0.000335) 58 Ru ( 0.000000, 0.000000, -0.000083) 59 Ru ( 0.000000, 0.000000, 0.000614) 60 Ru ( 0.000000, 0.000000, -0.000531) 61 Ru ( 0.000000, 0.000000, 0.000527) 62 Ru ( 0.000000, 0.000000, 0.000419) 63 Ru ( 0.000000, 0.000000, 0.000033) 64 Ru ( 0.000000, 0.000000, 0.000280) 65 Ru ( 0.000000, 0.000000, -0.000125) 66 Ru ( 0.000000, 0.000000, -0.000443) 67 Ru ( 0.000000, 0.000000, -0.000271) 68 Ru ( 0.000000, 0.000000, 0.000203) 69 O ( 0.000000, 0.000000, 0.000071) 70 O ( 0.000000, 0.000000, 0.000237) 71 O ( 0.000000, 0.000000, 0.000065) 72 O ( 0.000000, 0.000000, -0.000034) 73 Ni ( 0.000000, 0.000000, 0.001159) 74 Ni ( 0.000000, 0.000000, 0.002958) 75 H ( 0.000000, 0.000000, -0.000004) 76 O ( 0.000000, 0.000000, 0.000080) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +398.903059 Potential: -562.151485 External: +0.000000 XC: -398.418224 Entropy (-ST): -0.421434 Local: +25.359489 -------------------------- Free energy: -536.728595 Extrapolated: -536.517878 Dipole-layer corrected work functions: 5.707251, 6.858981 eV Spin contamination: 0.011646 electrons Fermi level: -6.28312 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.39385 0.30052 -6.39421 0.30073 0 347 -6.33810 0.25006 -6.33801 0.24995 0 348 -6.31183 0.21325 -6.31185 0.21329 0 349 -6.25718 0.12439 -6.25658 0.12345 1 346 -6.35863 0.27304 -6.35858 0.27299 1 347 -6.33480 0.24588 -6.33472 0.24577 1 348 -6.27835 0.15873 -6.27821 0.15850 1 349 -6.22862 0.08388 -6.22863 0.08389 No gap Forces in eV/Ang: 0 O -0.00606 -0.00174 -0.38569 1 O 0.02009 -0.00918 0.45222 2 O -0.46118 0.02184 -0.69078 3 O 0.46245 0.01816 -0.68782 4 O 0.01148 0.05329 0.07773 5 O -0.04409 0.09277 0.27576 6 O 0.00363 -0.01323 -0.04149 7 O -0.01333 -0.01086 -0.06737 8 O -0.03978 0.00586 -0.02427 9 O 0.06186 -0.09270 0.01212 10 O -0.20223 0.09784 -0.06684 11 O 0.06331 0.05013 -0.05655 12 O 0.30620 0.20039 0.24234 13 O -0.12962 -0.04503 -0.16047 14 O -0.00744 -0.04485 -0.34018 15 O -0.00501 0.00064 0.50423 16 O -0.45548 -0.00753 -0.69649 17 O 0.45943 -0.00568 -0.68790 18 O 0.01274 -0.00996 0.04155 19 O -0.02685 -0.04015 0.33066 20 O -0.00035 -0.00773 -0.03882 21 O -0.00938 -0.01196 -0.03777 22 O 0.00385 0.09908 -0.08976 23 O 0.06421 0.05327 -0.00209 24 O 0.23559 0.00833 -0.10190 25 O -0.22430 -0.05441 0.02657 26 O 0.05693 0.02147 0.20184 27 O -0.04630 -0.08341 0.04558 28 O 0.02406 -0.02867 -0.08708 29 O -0.01118 0.05200 -0.33784 30 O -0.00766 0.00143 0.52587 31 O -0.46460 -0.01512 -0.69354 32 O 0.47262 -0.01208 -0.69098 33 O -0.01865 -0.04691 0.05845 34 O -0.00369 -0.04060 0.52195 35 O -0.02114 0.03069 -0.04362 36 O 0.01702 0.02914 -0.06955 37 O 0.04421 0.18081 0.04442 38 O -0.01149 0.05649 -0.03594 39 O -0.14742 -0.18558 0.01331 40 O 0.08293 0.02251 0.04079 41 O 0.08910 -0.24085 0.12136 42 O 0.10800 0.05403 0.00230 43 O 0.13476 -0.16502 -0.02555 44 O 0.03051 -0.00024 1.35523 45 O -0.00483 -0.00013 1.35648 46 O -0.00171 0.00129 1.35734 47 Ru -0.00499 -0.00174 1.74776 48 Ru -0.03272 -0.02687 -2.32511 49 Ru -0.03411 -0.01135 0.47075 50 Ru 0.03255 -0.09811 -0.40521 51 Ru 0.03804 -0.00185 0.15337 52 Ru 0.01307 -0.14854 -0.16927 53 Ru -0.01846 0.07378 -0.08102 54 Ru -0.09597 -0.14763 0.12180 55 Ru 0.00001 -0.01811 1.68162 56 Ru 0.00944 0.02226 -2.33546 57 Ru 0.03545 0.03183 0.39036 58 Ru 0.03899 0.10546 -0.38947 59 Ru 0.01928 -0.08578 0.11571 60 Ru 0.05856 -0.09341 -0.32443 61 Ru 0.09339 -0.02077 0.53646 62 Ru 0.00152 0.02466 1.69563 63 Ru -0.03928 0.00702 -2.31090 64 Ru 0.03422 -0.02402 0.35553 65 Ru 0.03346 -0.00235 -0.35806 66 Ru -0.01419 0.03384 0.00484 67 Ru -0.01454 0.11439 -0.15190 68 Ru -0.26461 0.00427 0.75122 69 O 0.00320 -0.01345 -0.69578 70 O 0.01264 0.02355 -0.32116 71 O -0.40169 0.03504 0.45969 72 O 0.00396 0.03586 -0.04526 73 Ni -0.16606 0.13129 -0.41258 74 Ni 0.01489 0.20511 0.18074 75 H -0.23806 -0.04349 -0.23093 76 O 0.44344 0.00179 -0.22955 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.192534 -0.000397 20.173199 ( 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 0.025028 0.031451 23.387265 ( 0.0000, 0.0000, 0.0000) 9 O 3.205829 0.006884 22.680942 ( 0.0000, 0.0000, 0.0000) 10 O 1.239675 1.551995 21.412340 ( 0.0000, 0.0000, 0.0000) 11 O 5.142533 1.552593 21.424438 ( 0.0000, 0.0000, 0.0000) 12 O -0.075675 -0.071534 25.875931 ( 0.0000, 0.0000, 0.0000) 13 O 4.471689 1.573782 24.656963 ( 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 3.192233 3.111469 20.170190 ( 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 0.029409 3.118265 23.320542 ( 0.0000, 0.0000, 0.0000) 23 O 3.183473 3.096591 22.717876 ( 0.0000, 0.0000, 0.0000) 24 O 1.235273 4.663056 21.406982 ( 0.0000, 0.0000, 0.0000) 25 O 5.139741 4.673151 21.404290 ( 0.0000, 0.0000, 0.0000) 26 O 0.017841 3.061227 25.737901 ( 0.0000, 0.0000, 0.0000) 27 O 4.455526 4.670073 24.550214 ( 0.0000, 0.0000, 0.0000) 28 O 2.001469 4.666130 24.589001 ( 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 3.192847 6.222797 20.174827 ( 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 0.043972 6.204126 23.314237 ( 0.0000, 0.0000, 0.0000) 38 O 3.191373 6.215231 22.681651 ( 0.0000, 0.0000, 0.0000) 39 O 1.248131 7.795571 21.409654 ( 0.0000, 0.0000, 0.0000) 40 O 5.139427 7.785609 21.417513 ( 0.0000, 0.0000, 0.0000) 41 O 0.013725 6.164204 25.713051 ( 0.0000, 0.0000, 0.0000) 42 O 4.453569 7.693500 24.589649 ( 0.0000, 0.0000, 0.0000) 43 O 2.005311 7.726566 24.655094 ( 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 -0.006031 0.002665 21.434464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183270 1.573441 21.452401 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.241817 -0.034082 24.680988 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029444 1.608303 24.619326 ( 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 -0.010324 3.117287 21.404275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.176511 4.666896 21.466374 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228734 3.129081 24.854131 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.009595 6.235465 21.439813 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185688 7.756927 21.449492 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.240964 6.201180 24.916452 ( 0.0000, 0.0000, 0.0000) 69 O 3.256332 6.144648 26.598664 ( 0.0000, 0.0000, 0.0000) 70 O 3.239049 3.146883 26.547457 ( 0.0000, 0.0000, 0.0000) 71 O 3.217820 -0.050478 26.582768 ( 0.0000, 0.0000, 0.0000) 72 O 1.994757 1.547967 24.672728 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.039203 7.675350 24.597264 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.030622 4.669788 24.550785 ( 0.0000, 0.0000, 1.1000) 75 H 0.676397 -0.091384 26.529503 ( 0.0000, 0.0000, 0.0000) 76 O 2.216586 -0.074987 27.372890 ( 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 10:23:01 -2.63 +inf -537.743464 4 1 -0.0023 iter: 2 10:24:06 -2.23 -2.06 -554.377675 4 1 +0.0052 iter: 3 10:25:10 -2.29 -1.47 -537.365924 4 1 -0.0016 iter: 4 10:26:15 -3.36 -2.16 -536.653427 3 1 -0.0004 iter: 5 10:27:20 -4.13 -2.72 -536.610011 3 1 -0.0006 iter: 6 10:28:25 -3.88 -2.87 -536.661493 3 1 +0.0007 iter: 7 10:29:29 -4.32 -2.56 -536.561179 3 1 +0.0008 iter: 8 10:30:34 -4.32 -3.09 -536.549780 2 1 +0.0015 iter: 9 10:31:39 -4.55 -3.29 -536.547504 2 1 +0.0010 iter: 10 10:32:43 -5.01 -3.40 -536.551365 3 1 +0.0014 iter: 11 10:33:48 -5.11 -3.16 -536.546661 3 1 +0.0017 iter: 12 10:34:52 -5.51 -3.46 -536.546225 2 1 +0.0018 iter: 13 10:35:57 -5.50 -3.54 -536.545954 2 1 +0.0024 iter: 14 10:37:02 -5.44 -3.60 -536.545886 2 1 +0.0006 iter: 15 10:38:06 -5.74 -3.57 -536.545998 2 1 -0.0009 iter: 16 10:39:11 -5.50 -3.56 -536.545301 2 1 -0.0008 iter: 17 10:40:15 -5.18 -3.78 -536.545107 2 1 -0.0010 iter: 18 10:41:20 -5.28 -3.82 -536.544939 2 1 +0.0012 iter: 19 10:42:25 -5.71 -3.91 -536.545088 2 1 +0.0012 iter: 20 10:43:30 -5.99 -3.76 -536.544817 2 1 +0.0016 iter: 21 10:44:35 -6.05 -3.95 -536.544788 2 1 +0.0024 iter: 22 10:45:41 -6.15 -3.95 -536.544702 2 1 +0.0000 iter: 23 10:46:47 -6.58 -4.05 -536.544748 2 1 -0.0003 Converged after 23 iterations. Dipole moment: (-64.056954, -36.108508, -0.365844) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000284) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000007) 3 O ( 0.000000, 0.000000, 0.000008) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000058) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, 0.000193) 9 O ( 0.000000, 0.000000, 0.000028) 10 O ( 0.000000, 0.000000, 0.000049) 11 O ( 0.000000, 0.000000, 0.000040) 12 O ( 0.000000, 0.000000, -0.000067) 13 O ( 0.000000, 0.000000, -0.000013) 14 O ( 0.000000, 0.000000, 0.000024) 15 O ( 0.000000, 0.000000, 0.000011) 16 O ( 0.000000, 0.000000, 0.000016) 17 O ( 0.000000, 0.000000, 0.000013) 18 O ( 0.000000, 0.000000, -0.000019) 19 O ( 0.000000, 0.000000, 0.000022) 20 O ( 0.000000, 0.000000, 0.000007) 21 O ( 0.000000, 0.000000, 0.000008) 22 O ( 0.000000, 0.000000, -0.000137) 23 O ( 0.000000, 0.000000, -0.000031) 24 O ( 0.000000, 0.000000, 0.000009) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.001473) 27 O ( 0.000000, 0.000000, 0.000075) 28 O ( 0.000000, 0.000000, 0.000074) 29 O ( 0.000000, 0.000000, 0.000019) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, 0.000018) 32 O ( 0.000000, 0.000000, 0.000019) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000016) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000003) 37 O ( 0.000000, 0.000000, 0.000268) 38 O ( 0.000000, 0.000000, 0.000009) 39 O ( 0.000000, 0.000000, 0.000025) 40 O ( 0.000000, 0.000000, 0.000010) 41 O ( 0.000000, 0.000000, 0.000145) 42 O ( 0.000000, 0.000000, 0.000040) 43 O ( 0.000000, 0.000000, 0.000041) 44 O ( 0.000000, 0.000000, -0.000061) 45 O ( 0.000000, 0.000000, -0.000009) 46 O ( 0.000000, 0.000000, -0.000014) 47 Ru ( 0.000000, 0.000000, 0.000176) 48 Ru ( 0.000000, 0.000000, -0.000172) 49 Ru ( 0.000000, 0.000000, 0.000047) 50 Ru ( 0.000000, 0.000000, -0.000326) 51 Ru ( 0.000000, 0.000000, 0.001148) 52 Ru ( 0.000000, 0.000000, -0.000188) 53 Ru ( 0.000000, 0.000000, 0.000283) 54 Ru ( 0.000000, 0.000000, -0.005180) 55 Ru ( 0.000000, 0.000000, 0.000115) 56 Ru ( 0.000000, 0.000000, -0.000045) 57 Ru ( 0.000000, 0.000000, 0.000145) 58 Ru ( 0.000000, 0.000000, -0.000021) 59 Ru ( 0.000000, 0.000000, 0.000289) 60 Ru ( 0.000000, 0.000000, -0.000039) 61 Ru ( 0.000000, 0.000000, 0.000462) 62 Ru ( 0.000000, 0.000000, 0.000309) 63 Ru ( 0.000000, 0.000000, -0.000086) 64 Ru ( 0.000000, 0.000000, 0.000112) 65 Ru ( 0.000000, 0.000000, -0.000129) 66 Ru ( 0.000000, 0.000000, -0.000523) 67 Ru ( 0.000000, 0.000000, 0.000014) 68 Ru ( 0.000000, 0.000000, 0.000181) 69 O ( 0.000000, 0.000000, 0.000070) 70 O ( 0.000000, 0.000000, 0.000191) 71 O ( 0.000000, 0.000000, -0.000005) 72 O ( 0.000000, 0.000000, -0.000025) 73 Ni ( 0.000000, 0.000000, 0.001236) 74 Ni ( 0.000000, 0.000000, 0.002937) 75 H ( 0.000000, 0.000000, -0.000004) 76 O ( 0.000000, 0.000000, -0.000030) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.797243 Potential: -563.715005 External: +0.000000 XC: -398.807180 Entropy (-ST): -0.420993 Local: +25.390691 -------------------------- Free energy: -536.755244 Extrapolated: -536.544748 Dipole-layer corrected work functions: 5.702192, 6.812132 eV Spin contamination: 0.010184 electrons Fermi level: -6.25716 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36829 0.30076 -6.36870 0.30099 0 347 -6.31349 0.25173 -6.31358 0.25185 0 348 -6.28502 0.21193 -6.28507 0.21201 0 349 -6.23069 0.12355 -6.23024 0.12284 1 346 -6.33251 0.27287 -6.33256 0.27292 1 347 -6.30863 0.24560 -6.30867 0.24565 1 348 -6.25309 0.15989 -6.25302 0.15976 1 349 -6.20161 0.08256 -6.20167 0.08263 No gap Forces in eV/Ang: 0 O -0.00657 -0.00391 -0.38564 1 O 0.02011 -0.00916 0.44604 2 O -0.46278 0.02151 -0.68491 3 O 0.46408 0.01825 -0.68186 4 O -0.00323 0.03632 0.03386 5 O -0.03908 0.08830 0.29005 6 O 0.00365 -0.01259 -0.03786 7 O -0.01384 -0.01071 -0.06179 8 O -0.02936 0.00819 -0.00298 9 O 0.02986 -0.07389 -0.01151 10 O -0.11873 0.06310 -0.06190 11 O 0.04863 0.03269 -0.04808 12 O 0.08711 0.12372 0.05468 13 O -0.10371 -0.02323 -0.10807 14 O -0.00749 -0.04440 -0.33990 15 O -0.00459 0.00221 0.49548 16 O -0.45727 -0.00778 -0.69030 17 O 0.46129 -0.00586 -0.68170 18 O 0.00922 -0.03617 0.00211 19 O -0.02828 -0.03572 0.33714 20 O 0.00097 -0.00699 -0.03594 21 O -0.00996 -0.01190 -0.03660 22 O 0.00110 0.07614 -0.00573 23 O 0.05520 0.02262 -0.02906 24 O 0.11517 0.00006 -0.08592 25 O -0.13206 -0.04231 0.01555 26 O 0.04634 -0.03567 0.14831 27 O -0.05572 -0.04244 0.05465 28 O 0.01718 -0.00454 -0.07003 29 O -0.01069 0.05208 -0.33711 30 O -0.00747 0.00050 0.51601 31 O -0.46644 -0.01457 -0.68715 32 O 0.47462 -0.01193 -0.68479 33 O -0.01221 -0.02279 0.02419 34 O -0.00898 -0.04914 0.52226 35 O -0.02260 0.02965 -0.03530 36 O 0.01897 0.02947 -0.06041 37 O 0.03607 0.11415 0.00966 38 O -0.00457 0.03311 -0.08028 39 O -0.09366 -0.12782 0.00384 40 O 0.05392 0.02183 0.03100 41 O 0.07986 -0.11401 0.08953 42 O 0.03918 0.01210 0.04176 43 O 0.06434 -0.13846 0.00079 44 O 0.03148 -0.00018 1.37502 45 O -0.00452 -0.00013 1.37734 46 O -0.00184 0.00098 1.37735 47 Ru -0.00497 -0.00218 1.75041 48 Ru -0.03398 -0.02771 -2.30789 49 Ru -0.03569 -0.00900 0.47256 50 Ru 0.03319 -0.09702 -0.39699 51 Ru 0.02457 0.00012 0.09050 52 Ru -0.01012 -0.06244 -0.07956 53 Ru 0.04428 0.03218 0.01412 54 Ru -0.06919 0.02995 0.11601 55 Ru -0.00018 -0.01792 1.68498 56 Ru 0.00974 0.02307 -2.31702 57 Ru 0.03512 0.02762 0.38928 58 Ru 0.03784 0.10383 -0.37922 59 Ru 0.00873 0.03329 0.08468 60 Ru 0.04906 -0.04565 -0.17411 61 Ru 0.06443 -0.02994 0.13350 62 Ru 0.00125 0.02487 1.70003 63 Ru -0.03964 0.00681 -2.29336 64 Ru 0.03465 -0.02165 0.36056 65 Ru 0.03180 0.00157 -0.35124 66 Ru -0.02902 -0.05422 0.01639 67 Ru -0.01384 0.03176 -0.08566 68 Ru -0.15384 0.00670 0.10380 69 O 0.01851 -0.03446 -0.10013 70 O 0.01862 0.03023 0.02396 71 O 0.14280 0.05569 -0.02214 72 O -0.01196 0.03999 -0.02202 73 Ni -0.13260 0.05752 -0.25263 74 Ni 0.00456 0.11171 0.14080 75 H -0.12441 -0.04050 -0.12176 76 O -0.08401 -0.00587 0.22803 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.192559 0.000704 20.174398 ( 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 0.024176 0.031718 23.387122 ( 0.0000, 0.0000, 0.0000) 9 O 3.206826 0.004762 22.680882 ( 0.0000, 0.0000, 0.0000) 10 O 1.235875 1.553944 21.410617 ( 0.0000, 0.0000, 0.0000) 11 O 5.143908 1.553612 21.423071 ( 0.0000, 0.0000, 0.0000) 12 O -0.073982 -0.067680 25.876933 ( 0.0000, 0.0000, 0.0000) 13 O 4.468667 1.573087 24.653811 ( 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 3.192511 3.110691 20.170499 ( 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 0.029460 3.120542 23.319667 ( 0.0000, 0.0000, 0.0000) 23 O 3.185018 3.097427 22.717378 ( 0.0000, 0.0000, 0.0000) 24 O 1.239306 4.663123 21.404556 ( 0.0000, 0.0000, 0.0000) 25 O 5.135468 4.671922 21.404778 ( 0.0000, 0.0000, 0.0000) 26 O 0.019155 3.060958 25.742583 ( 0.0000, 0.0000, 0.0000) 27 O 4.454029 4.668642 24.551661 ( 0.0000, 0.0000, 0.0000) 28 O 2.002105 4.665821 24.587056 ( 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 3.192482 6.222032 20.175687 ( 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 0.044995 6.207629 23.314697 ( 0.0000, 0.0000, 0.0000) 38 O 3.191217 6.216322 22.679813 ( 0.0000, 0.0000, 0.0000) 39 O 1.245230 7.791725 21.409796 ( 0.0000, 0.0000, 0.0000) 40 O 5.141075 7.786189 21.418386 ( 0.0000, 0.0000, 0.0000) 41 O 0.015924 6.160191 25.715829 ( 0.0000, 0.0000, 0.0000) 42 O 4.455089 7.693898 24.590611 ( 0.0000, 0.0000, 0.0000) 43 O 2.007654 7.722396 24.655048 ( 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 -0.005233 0.002639 21.437403 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183162 1.571219 21.449658 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242686 -0.032845 24.680762 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027397 1.607297 24.622246 ( 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 -0.009998 3.117138 21.406798 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.177863 4.665292 21.460653 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230636 3.128121 24.857760 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.010263 6.234813 21.440205 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185281 7.758280 21.446761 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.235955 6.201768 24.919706 ( 0.0000, 0.0000, 0.0000) 69 O 3.256797 6.143822 26.595726 ( 0.0000, 0.0000, 0.0000) 70 O 3.239553 3.147673 26.548211 ( 0.0000, 0.0000, 0.0000) 71 O 3.220071 -0.049073 26.583614 ( 0.0000, 0.0000, 0.0000) 72 O 1.994638 1.549162 24.672047 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.035380 7.677561 24.589298 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.030823 4.673595 24.554877 ( 0.0000, 0.0000, 1.1000) 75 H 0.673951 -0.092534 26.526996 ( 0.0000, 0.0000, 0.0000) 76 O 2.216013 -0.075110 27.377684 ( 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 10:49:07 -2.53 +inf -538.988140 3 1 +0.0036 iter: 2 10:50:12 -1.78 -1.86 -580.386172 33 1 +0.0053 iter: 3 10:51:17 -2.11 -1.32 -537.949065 33 1 -0.0011 iter: 4 10:52:22 -2.55 -2.08 -536.644521 4 1 -0.0007 iter: 5 10:53:26 -2.89 -2.72 -536.616464 3 1 +0.0000 iter: 6 10:54:31 -3.91 -2.72 -536.576786 3 1 -0.0003 iter: 7 10:55:36 -4.33 -3.05 -536.568635 3 1 -0.0005 iter: 8 10:56:40 -4.51 -3.21 -536.564335 3 1 -0.0005 iter: 9 10:57:45 -4.94 -3.30 -536.563906 3 1 -0.0007 iter: 10 10:58:50 -5.24 -3.29 -536.562125 2 1 -0.0007 iter: 11 10:59:55 -5.43 -3.42 -536.561777 2 1 -0.0005 iter: 12 11:00:59 -5.41 -3.45 -536.561168 2 1 -0.0000 iter: 13 11:02:04 -5.45 -3.54 -536.561098 2 1 +0.0008 iter: 14 11:03:08 -5.62 -3.55 -536.560912 3 1 +0.0011 iter: 15 11:04:13 -5.74 -3.57 -536.560587 2 1 -0.0008 iter: 16 11:05:17 -5.63 -3.68 -536.560374 2 1 -0.0006 iter: 17 11:06:22 -5.54 -3.77 -536.560246 2 1 -0.0003 iter: 18 11:07:26 -5.70 -3.81 -536.560150 2 1 -0.0002 iter: 19 11:08:31 -5.99 -3.83 -536.560074 2 1 -0.0002 iter: 20 11:09:36 -5.93 -3.89 -536.559932 2 1 -0.0001 iter: 21 11:10:40 -6.03 -3.99 -536.559896 2 1 -0.0002 iter: 22 11:11:45 -6.24 -3.99 -536.559846 2 1 +0.0004 iter: 23 11:12:50 -6.64 -4.01 -536.559841 2 1 +0.0004 Converged after 23 iterations. Dipole moment: (-64.204143, -36.540885, -0.365290) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000092) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000008) 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, 0.000001) 5 O ( 0.000000, 0.000000, -0.000038) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000126) 9 O ( 0.000000, 0.000000, 0.000012) 10 O ( 0.000000, 0.000000, 0.000038) 11 O ( 0.000000, 0.000000, 0.000031) 12 O ( 0.000000, 0.000000, -0.000072) 13 O ( 0.000000, 0.000000, -0.000021) 14 O ( 0.000000, 0.000000, 0.000016) 15 O ( 0.000000, 0.000000, 0.000014) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, -0.000011) 19 O ( 0.000000, 0.000000, 0.000015) 20 O ( 0.000000, 0.000000, 0.000004) 21 O ( 0.000000, 0.000000, 0.000004) 22 O ( 0.000000, 0.000000, -0.000093) 23 O ( 0.000000, 0.000000, -0.000017) 24 O ( 0.000000, 0.000000, 0.000007) 25 O ( 0.000000, 0.000000, -0.000004) 26 O ( 0.000000, 0.000000, -0.001075) 27 O ( 0.000000, 0.000000, 0.000060) 28 O ( 0.000000, 0.000000, 0.000060) 29 O ( 0.000000, 0.000000, 0.000010) 30 O ( 0.000000, 0.000000, 0.000006) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000007) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000015) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000206) 38 O ( 0.000000, 0.000000, 0.000012) 39 O ( 0.000000, 0.000000, 0.000020) 40 O ( 0.000000, 0.000000, 0.000006) 41 O ( 0.000000, 0.000000, 0.000029) 42 O ( 0.000000, 0.000000, 0.000026) 43 O ( 0.000000, 0.000000, 0.000025) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000034) 46 O ( 0.000000, 0.000000, 0.000019) 47 Ru ( 0.000000, 0.000000, 0.000037) 48 Ru ( 0.000000, 0.000000, 0.000084) 49 Ru ( 0.000000, 0.000000, 0.000004) 50 Ru ( 0.000000, 0.000000, -0.000186) 51 Ru ( 0.000000, 0.000000, 0.000805) 52 Ru ( 0.000000, 0.000000, -0.000068) 53 Ru ( 0.000000, 0.000000, 0.000034) 54 Ru ( 0.000000, 0.000000, -0.004018) 55 Ru ( 0.000000, 0.000000, 0.000022) 56 Ru ( 0.000000, 0.000000, 0.000085) 57 Ru ( 0.000000, 0.000000, 0.000032) 58 Ru ( 0.000000, 0.000000, 0.000010) 59 Ru ( 0.000000, 0.000000, 0.000181) 60 Ru ( 0.000000, 0.000000, 0.000156) 61 Ru ( 0.000000, 0.000000, 0.000411) 62 Ru ( 0.000000, 0.000000, 0.000110) 63 Ru ( 0.000000, 0.000000, 0.000081) 64 Ru ( 0.000000, 0.000000, 0.000021) 65 Ru ( 0.000000, 0.000000, -0.000047) 66 Ru ( 0.000000, 0.000000, -0.000451) 67 Ru ( 0.000000, 0.000000, -0.000026) 68 Ru ( 0.000000, 0.000000, 0.000146) 69 O ( 0.000000, 0.000000, 0.000043) 70 O ( 0.000000, 0.000000, 0.000171) 71 O ( 0.000000, 0.000000, 0.000013) 72 O ( 0.000000, 0.000000, -0.000029) 73 Ni ( 0.000000, 0.000000, 0.000828) 74 Ni ( 0.000000, 0.000000, 0.002493) 75 H ( 0.000000, 0.000000, -0.000003) 76 O ( 0.000000, 0.000000, 0.000010) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.225980 Potential: -564.111793 External: +0.000000 XC: -398.823958 Entropy (-ST): -0.420251 Local: +25.360056 -------------------------- Free energy: -536.769966 Extrapolated: -536.559841 Dipole-layer corrected work functions: 5.701389, 6.809647 eV Spin contamination: 0.007611 electrons Fermi level: -6.25552 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36776 0.30140 -6.36810 0.30159 0 347 -6.31147 0.25127 -6.31144 0.25123 0 348 -6.28342 0.21200 -6.28344 0.21203 0 349 -6.22954 0.12432 -6.22921 0.12381 1 346 -6.33069 0.27269 -6.33066 0.27267 1 347 -6.30734 0.24605 -6.30733 0.24604 1 348 -6.25095 0.15907 -6.25092 0.15901 1 349 -6.19871 0.08100 -6.19869 0.08099 No gap Forces in eV/Ang: 0 O -0.00592 -0.00560 -0.38292 1 O 0.02034 -0.00903 0.44662 2 O -0.46200 0.02155 -0.67914 3 O 0.46333 0.01856 -0.67613 4 O -0.01435 0.01231 -0.01264 5 O -0.03462 0.08332 0.30564 6 O 0.00291 -0.01278 -0.03876 7 O -0.01352 -0.01109 -0.06115 8 O -0.02773 0.02025 0.01506 9 O 0.01768 -0.04573 -0.02983 10 O -0.02046 0.03538 -0.04645 11 O 0.02607 0.02194 -0.02823 12 O -0.09916 0.06139 -0.13221 13 O -0.04290 -0.00218 -0.08441 14 O -0.00801 -0.04544 -0.33870 15 O -0.00411 0.00309 0.49488 16 O -0.45638 -0.00791 -0.68476 17 O 0.46068 -0.00607 -0.67585 18 O 0.00547 -0.04734 -0.03930 19 O -0.03035 -0.02862 0.34757 20 O -0.00012 -0.00628 -0.03338 21 O -0.00779 -0.01223 -0.03606 22 O -0.00994 0.05490 0.07391 23 O 0.03935 0.00240 -0.06926 24 O 0.00345 -0.00619 -0.05602 25 O -0.03424 -0.02527 0.00506 26 O 0.02273 -0.05672 0.08272 27 O -0.03091 -0.02107 0.06365 28 O -0.00731 0.00564 -0.04104 29 O -0.01118 0.05253 -0.33641 30 O -0.00716 0.00020 0.51287 31 O -0.46590 -0.01444 -0.68113 32 O 0.47397 -0.01205 -0.67898 33 O -0.00167 -0.00662 -0.02123 34 O -0.01642 -0.05973 0.52383 35 O -0.02573 0.02880 -0.02965 36 O 0.02266 0.02972 -0.05485 37 O 0.01565 0.02946 -0.01379 38 O -0.00281 0.00111 -0.12579 39 O -0.03600 -0.06005 -0.00667 40 O 0.01361 0.00916 0.02133 41 O 0.05555 0.01389 0.02576 42 O -0.03552 0.01103 0.03440 43 O -0.00972 -0.04651 -0.00523 44 O 0.03144 -0.00007 1.35819 45 O -0.00437 -0.00025 1.36100 46 O -0.00215 0.00093 1.36068 47 Ru -0.00499 -0.00226 1.76076 48 Ru -0.03426 -0.02824 -2.30538 49 Ru -0.03519 -0.00578 0.45475 50 Ru 0.03349 -0.09416 -0.39438 51 Ru -0.00184 0.00257 0.02459 52 Ru -0.01959 0.01173 -0.00195 53 Ru -0.02791 -0.02839 0.00389 54 Ru -0.01365 0.13845 0.07200 55 Ru -0.00022 -0.01795 1.69725 56 Ru 0.01004 0.02424 -2.31257 57 Ru 0.03416 0.02451 0.36902 58 Ru 0.03701 0.09994 -0.37954 59 Ru -0.00512 0.08823 0.03385 60 Ru 0.02474 -0.00693 -0.03828 61 Ru 0.01156 -0.01768 -0.00441 62 Ru 0.00112 0.02495 1.71310 63 Ru -0.03892 0.00589 -2.28924 64 Ru 0.03370 -0.02174 0.34876 65 Ru 0.02950 0.00550 -0.35085 66 Ru -0.03566 -0.08502 0.00703 67 Ru -0.00978 -0.03018 -0.02755 68 Ru -0.04308 -0.02342 -0.11930 69 O 0.02205 -0.03678 0.11244 70 O 0.01548 0.02591 0.10129 71 O -0.17180 0.03890 0.17961 72 O -0.01973 0.01841 -0.01499 73 Ni -0.06974 -0.00602 -0.06619 74 Ni -0.00810 0.01491 0.08170 75 H 0.03934 -0.03570 0.01064 76 O 0.22087 -0.00103 -0.04761 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.192335 0.001514 20.174840 ( 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 0.023232 0.032224 23.387307 ( 0.0000, 0.0000, 0.0000) 9 O 3.207686 0.002827 22.680361 ( 0.0000, 0.0000, 0.0000) 10 O 1.233444 1.555623 21.408888 ( 0.0000, 0.0000, 0.0000) 11 O 5.145094 1.554552 21.421849 ( 0.0000, 0.0000, 0.0000) 12 O -0.075007 -0.064508 25.874999 ( 0.0000, 0.0000, 0.0000) 13 O 4.466299 1.572677 24.650641 ( 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 3.192758 3.109476 20.170000 ( 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 0.029313 3.122735 23.320412 ( 0.0000, 0.0000, 0.0000) 23 O 3.186528 3.097939 22.715935 ( 0.0000, 0.0000, 0.0000) 24 O 1.241606 4.663059 21.402284 ( 0.0000, 0.0000, 0.0000) 25 O 5.132529 4.670820 21.405132 ( 0.0000, 0.0000, 0.0000) 26 O 0.020252 3.059922 25.746595 ( 0.0000, 0.0000, 0.0000) 27 O 4.452701 4.667481 24.553540 ( 0.0000, 0.0000, 0.0000) 28 O 2.002335 4.665732 24.585309 ( 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 3.192258 6.221494 20.175788 ( 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 0.045812 6.210037 23.314720 ( 0.0000, 0.0000, 0.0000) 38 O 3.191081 6.216940 22.676675 ( 0.0000, 0.0000, 0.0000) 39 O 1.243026 7.788599 21.409757 ( 0.0000, 0.0000, 0.0000) 40 O 5.142202 7.786651 21.419223 ( 0.0000, 0.0000, 0.0000) 41 O 0.018060 6.158208 25.717790 ( 0.0000, 0.0000, 0.0000) 42 O 4.455319 7.694306 24.591700 ( 0.0000, 0.0000, 0.0000) 43 O 2.008794 7.719330 24.654924 ( 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 -0.004829 0.002666 21.439444 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182783 1.570191 21.448107 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242598 -0.032649 24.680623 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026062 1.608945 24.625005 ( 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 -0.009905 3.118464 21.408747 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179008 4.664278 21.456845 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231854 3.127280 24.859512 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.011226 6.233091 21.440527 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184889 7.758521 21.444789 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.232455 6.201729 24.919260 ( 0.0000, 0.0000, 0.0000) 69 O 3.257427 6.142754 26.596243 ( 0.0000, 0.0000, 0.0000) 70 O 3.240091 3.148540 26.550473 ( 0.0000, 0.0000, 0.0000) 71 O 3.218006 -0.047665 26.587412 ( 0.0000, 0.0000, 0.0000) 72 O 1.994258 1.550131 24.671415 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.032117 7.678706 24.583806 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.030796 4.675962 24.558501 ( 0.0000, 0.0000, 1.1000) 75 H 0.673550 -0.093776 26.526030 ( 0.0000, 0.0000, 0.0000) 76 O 2.219839 -0.075187 27.379174 ( 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 11:15:09 -2.88 +inf -536.816541 3 1 +0.0017 iter: 2 11:16:14 -2.80 -2.40 -540.087835 3 1 -0.0022 iter: 3 11:17:19 -3.30 -1.83 -536.905184 4 1 -0.0012 iter: 4 11:18:24 -3.36 -2.34 -536.580652 3 1 -0.0001 iter: 5 11:19:28 -4.01 -3.07 -536.570403 3 1 +0.0004 iter: 6 11:20:33 -4.57 -3.35 -536.569040 2 1 +0.0003 iter: 7 11:21:38 -5.15 -3.47 -536.568497 2 1 +0.0011 iter: 8 11:22:42 -5.15 -3.51 -536.568159 2 1 +0.0005 iter: 9 11:23:47 -5.71 -3.48 -536.567655 2 1 +0.0002 iter: 10 11:24:51 -5.57 -3.66 -536.567274 2 1 +0.0005 iter: 11 11:25:56 -5.32 -3.71 -536.567041 2 1 -0.0013 iter: 12 11:27:00 -5.62 -3.79 -536.566950 2 1 -0.0018 iter: 13 11:28:05 -5.75 -3.80 -536.567024 2 1 -0.0025 iter: 14 11:29:09 -5.67 -3.74 -536.566788 2 1 -0.0025 iter: 15 11:30:14 -5.78 -3.89 -536.566762 2 1 -0.0034 iter: 16 11:31:18 -5.76 -3.93 -536.566682 2 1 -0.0035 iter: 17 11:32:23 -6.31 -4.02 -536.566680 2 1 -0.0041 Converged after 17 iterations. Dipole moment: (-64.141162, -36.861943, -0.360717) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003196) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000015) 1 O ( 0.000000, 0.000000, -0.000040) 2 O ( 0.000000, 0.000000, -0.000016) 3 O ( 0.000000, 0.000000, -0.000016) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000024) 9 O ( 0.000000, 0.000000, -0.000008) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000020) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, -0.000011) 15 O ( 0.000000, 0.000000, -0.000034) 16 O ( 0.000000, 0.000000, -0.000020) 17 O ( 0.000000, 0.000000, -0.000020) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000011) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000044) 23 O ( 0.000000, 0.000000, 0.000019) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000228) 27 O ( 0.000000, 0.000000, 0.000018) 28 O ( 0.000000, 0.000000, 0.000015) 29 O ( 0.000000, 0.000000, -0.000015) 30 O ( 0.000000, 0.000000, -0.000040) 31 O ( 0.000000, 0.000000, -0.000014) 32 O ( 0.000000, 0.000000, -0.000013) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000011) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000027) 38 O ( 0.000000, 0.000000, 0.000013) 39 O ( 0.000000, 0.000000, 0.000005) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000063) 42 O ( 0.000000, 0.000000, -0.000011) 43 O ( 0.000000, 0.000000, -0.000019) 44 O ( 0.000000, 0.000000, -0.000095) 45 O ( 0.000000, 0.000000, -0.000162) 46 O ( 0.000000, 0.000000, -0.000121) 47 Ru ( 0.000000, 0.000000, -0.000095) 48 Ru ( 0.000000, 0.000000, -0.000535) 49 Ru ( 0.000000, 0.000000, 0.000017) 50 Ru ( 0.000000, 0.000000, -0.000076) 51 Ru ( 0.000000, 0.000000, 0.000156) 52 Ru ( 0.000000, 0.000000, 0.000111) 53 Ru ( 0.000000, 0.000000, -0.000506) 54 Ru ( 0.000000, 0.000000, -0.000910) 55 Ru ( 0.000000, 0.000000, -0.000222) 56 Ru ( 0.000000, 0.000000, -0.000721) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000014) 59 Ru ( 0.000000, 0.000000, -0.000022) 60 Ru ( 0.000000, 0.000000, 0.000235) 61 Ru ( 0.000000, 0.000000, -0.000045) 62 Ru ( 0.000000, 0.000000, -0.000231) 63 Ru ( 0.000000, 0.000000, -0.000223) 64 Ru ( 0.000000, 0.000000, -0.000019) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, -0.000158) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 Ru ( 0.000000, 0.000000, -0.000017) 69 O ( 0.000000, 0.000000, -0.000021) 70 O ( 0.000000, 0.000000, -0.000084) 71 O ( 0.000000, 0.000000, 0.000245) 72 O ( 0.000000, 0.000000, -0.000010) 73 Ni ( 0.000000, 0.000000, 0.000076) 74 Ni ( 0.000000, 0.000000, 0.000470) 75 H ( 0.000000, 0.000000, 0.000000) 76 O ( 0.000000, 0.000000, 0.000390) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.384515 Potential: -564.262016 External: +0.000000 XC: -398.863796 Entropy (-ST): -0.420164 Local: +25.384698 -------------------------- Free energy: -536.776762 Extrapolated: -536.566680 Dipole-layer corrected work functions: 5.703512, 6.797895 eV Spin contamination: 0.002521 electrons Fermi level: -6.25070 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36293 0.30139 -6.36311 0.30149 0 347 -6.30658 0.25118 -6.30706 0.25177 0 348 -6.27848 0.21181 -6.27862 0.21201 0 349 -6.22430 0.12365 -6.22429 0.12365 1 346 -6.32577 0.27259 -6.32606 0.27288 1 347 -6.30228 0.24574 -6.30257 0.24612 1 348 -6.24630 0.15933 -6.24646 0.15960 1 349 -6.19334 0.08033 -6.19356 0.08060 No gap Forces in eV/Ang: 0 O -0.00602 -0.00747 -0.38640 1 O 0.02048 -0.00923 0.44857 2 O -0.46060 0.02145 -0.68577 3 O 0.46208 0.01847 -0.68297 4 O -0.01776 0.01071 -0.01534 5 O -0.03319 0.08018 0.30331 6 O 0.00631 -0.01373 -0.04398 7 O -0.01691 -0.01150 -0.06650 8 O -0.03280 0.00133 0.00407 9 O 0.00532 -0.03934 -0.02951 10 O 0.00046 0.04160 -0.02463 11 O 0.01964 0.02802 -0.01611 12 O -0.01394 0.06922 -0.05268 13 O -0.04308 0.00531 -0.07122 14 O -0.00809 -0.04510 -0.34373 15 O -0.00401 0.00333 0.49620 16 O -0.45481 -0.00791 -0.69174 17 O 0.45919 -0.00608 -0.68262 18 O 0.00684 -0.03810 -0.04958 19 O -0.03308 -0.02287 0.34087 20 O 0.00171 -0.00644 -0.03446 21 O -0.00871 -0.01310 -0.03764 22 O -0.01247 0.06023 0.05420 23 O 0.03165 0.01138 -0.08232 24 O -0.00849 -0.01231 -0.05145 25 O -0.02540 -0.02332 0.00243 26 O 0.01361 -0.06353 0.10982 27 O -0.02219 -0.04370 0.06919 28 O -0.01595 0.03337 -0.01598 29 O -0.01109 0.05287 -0.34399 30 O -0.00708 0.00041 0.51108 31 O -0.46437 -0.01435 -0.68784 32 O 0.47226 -0.01185 -0.68569 33 O 0.00263 -0.01257 -0.04180 34 O -0.02246 -0.06700 0.52577 35 O -0.02421 0.02888 -0.03071 36 O 0.02169 0.02979 -0.05654 37 O -0.00361 0.03950 -0.00358 38 O -0.00748 -0.00235 -0.13385 39 O -0.03614 -0.04749 -0.01395 40 O 0.00042 0.00220 0.01707 41 O 0.03089 -0.03310 0.01522 42 O -0.03195 0.02573 0.01800 43 O -0.01189 -0.04475 -0.01673 44 O 0.03132 0.00004 1.35802 45 O -0.00430 -0.00032 1.36148 46 O -0.00216 0.00120 1.36081 47 Ru -0.00493 -0.00208 1.74517 48 Ru -0.03457 -0.02814 -2.30964 49 Ru -0.03410 -0.00168 0.43630 50 Ru 0.03306 -0.09318 -0.38387 51 Ru -0.02755 0.00196 -0.01469 52 Ru -0.00104 0.04352 0.01891 53 Ru -0.01416 -0.03784 0.01884 54 Ru 0.03001 0.11196 0.02284 55 Ru -0.00027 -0.01808 1.68268 56 Ru 0.01044 0.02464 -2.31611 57 Ru 0.03402 0.02267 0.34905 58 Ru 0.03763 0.09459 -0.38060 59 Ru -0.00934 0.03323 0.01514 60 Ru -0.00348 0.00049 0.02324 61 Ru -0.02572 0.00413 -0.01962 62 Ru 0.00102 0.02470 1.69863 63 Ru -0.03853 0.00516 -2.29235 64 Ru 0.03218 -0.02428 0.33278 65 Ru 0.02809 0.01110 -0.34523 66 Ru -0.01332 -0.02082 -0.00761 67 Ru -0.00357 -0.04822 0.00888 68 Ru 0.00603 -0.04799 -0.04100 69 O 0.02868 -0.04038 0.03162 70 O 0.00907 0.02532 0.05916 71 O 0.03699 0.03542 -0.03274 72 O -0.02489 0.00765 -0.01054 73 Ni -0.03279 -0.03173 0.01536 74 Ni -0.01146 -0.01746 0.05356 75 H -0.01376 -0.02381 -0.02863 76 O -0.01230 0.00532 0.12511 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.191694 0.002880 20.175254 ( 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 0.021233 0.032799 23.387510 ( 0.0000, 0.0000, 0.0000) 9 O 3.208957 -0.000621 22.679137 ( 0.0000, 0.0000, 0.0000) 10 O 1.230009 1.558884 21.406159 ( 0.0000, 0.0000, 0.0000) 11 O 5.147111 1.556482 21.419904 ( 0.0000, 0.0000, 0.0000) 12 O -0.075616 -0.058530 25.872304 ( 0.0000, 0.0000, 0.0000) 13 O 4.462089 1.572216 24.644864 ( 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 3.193250 3.107187 20.168382 ( 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 0.028864 3.127037 23.322113 ( 0.0000, 0.0000, 0.0000) 23 O 3.189201 3.099009 22.712339 ( 0.0000, 0.0000, 0.0000) 24 O 1.244858 4.662707 21.398127 ( 0.0000, 0.0000, 0.0000) 25 O 5.127781 4.668824 21.405678 ( 0.0000, 0.0000, 0.0000) 26 O 0.022003 3.057352 25.754640 ( 0.0000, 0.0000, 0.0000) 27 O 4.450495 4.664767 24.557495 ( 0.0000, 0.0000, 0.0000) 28 O 2.002321 4.666405 24.582717 ( 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 3.192010 6.220404 20.175067 ( 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 0.046762 6.214398 23.314842 ( 0.0000, 0.0000, 0.0000) 38 O 3.190700 6.217795 22.669807 ( 0.0000, 0.0000, 0.0000) 39 O 1.239129 7.783287 21.409404 ( 0.0000, 0.0000, 0.0000) 40 O 5.143759 7.787292 21.420704 ( 0.0000, 0.0000, 0.0000) 41 O 0.021465 6.154129 25.720837 ( 0.0000, 0.0000, 0.0000) 42 O 4.455236 7.695546 24.593370 ( 0.0000, 0.0000, 0.0000) 43 O 2.010325 7.714100 24.654305 ( 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 -0.004945 0.002730 21.441868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182428 1.569628 21.446250 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242247 -0.033047 24.680736 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025025 1.612738 24.628932 ( 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 -0.009956 3.120251 21.411698 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180353 4.662815 21.452088 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.232861 3.126354 24.862172 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.012615 6.230985 21.440703 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184319 7.757991 21.442333 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227789 6.200607 24.919622 ( 0.0000, 0.0000, 0.0000) 69 O 3.258874 6.140509 26.595879 ( 0.0000, 0.0000, 0.0000) 70 O 3.240957 3.150217 26.553849 ( 0.0000, 0.0000, 0.0000) 71 O 3.216739 -0.045082 26.591116 ( 0.0000, 0.0000, 0.0000) 72 O 1.993255 1.551557 24.670325 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.027129 7.679686 24.576655 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.030542 4.678922 24.564463 ( 0.0000, 0.0000, 1.1000) 75 H 0.672082 -0.095877 26.523620 ( 0.0000, 0.0000, 0.0000) 76 O 2.223826 -0.075134 27.384376 ( 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 11:34:43 -2.55 +inf -537.097237 3 1 -0.0048 iter: 2 11:35:47 -2.44 -2.22 -544.841659 3 1 -0.0009 iter: 3 11:36:52 -2.87 -1.65 -537.016803 4 1 -0.0028 iter: 4 11:37:57 -3.06 -2.29 -536.586858 3 1 -0.0045 iter: 5 11:39:02 -3.63 -3.05 -536.575947 3 1 -0.0053 iter: 6 11:40:07 -4.43 -3.22 -536.574053 3 1 -0.0039 iter: 7 11:41:11 -4.65 -3.33 -536.571001 2 1 -0.0009 iter: 8 11:42:16 -4.92 -3.41 -536.570589 3 1 +0.0003 iter: 9 11:43:21 -5.21 -3.46 -536.570086 2 1 +0.0008 iter: 10 11:44:25 -5.23 -3.50 -536.569807 2 1 +0.0008 iter: 11 11:45:30 -5.41 -3.57 -536.569632 2 1 +0.0008 iter: 12 11:46:35 -5.40 -3.64 -536.569755 2 1 +0.0010 iter: 13 11:47:39 -5.42 -3.64 -536.569575 2 1 +0.0006 iter: 14 11:48:44 -5.81 -3.70 -536.569469 2 1 +0.0005 iter: 15 11:49:48 -5.76 -3.82 -536.569402 2 1 +0.0006 iter: 16 11:50:53 -5.58 -3.89 -536.569346 2 1 +0.0007 iter: 17 11:51:58 -5.86 -4.01 -536.569327 2 1 +0.0003 iter: 18 11:53:03 -6.20 -3.92 -536.569318 2 1 -0.0002 iter: 19 11:54:08 -6.42 -4.01 -536.569237 2 1 -0.0004 Converged after 19 iterations. Dipole moment: (-64.061130, -37.416927, -0.355923) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000145) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000009) 1 O ( 0.000000, 0.000000, -0.000009) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000011) 5 O ( 0.000000, 0.000000, -0.000005) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000027) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000008) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, -0.000014) 13 O ( 0.000000, 0.000000, -0.000013) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000011) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000009) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000034) 23 O ( 0.000000, 0.000000, 0.000011) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000312) 27 O ( 0.000000, 0.000000, 0.000020) 28 O ( 0.000000, 0.000000, 0.000019) 29 O ( 0.000000, 0.000000, -0.000008) 30 O ( 0.000000, 0.000000, -0.000011) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, 0.000008) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000060) 38 O ( 0.000000, 0.000000, 0.000009) 39 O ( 0.000000, 0.000000, 0.000006) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000048) 42 O ( 0.000000, 0.000000, -0.000018) 43 O ( 0.000000, 0.000000, -0.000026) 44 O ( 0.000000, 0.000000, -0.000035) 45 O ( 0.000000, 0.000000, -0.000043) 46 O ( 0.000000, 0.000000, -0.000035) 47 Ru ( 0.000000, 0.000000, 0.000020) 48 Ru ( 0.000000, 0.000000, -0.000155) 49 Ru ( 0.000000, 0.000000, 0.000043) 50 Ru ( 0.000000, 0.000000, -0.000086) 51 Ru ( 0.000000, 0.000000, 0.000178) 52 Ru ( 0.000000, 0.000000, 0.000159) 53 Ru ( 0.000000, 0.000000, -0.000549) 54 Ru ( 0.000000, 0.000000, -0.001092) 55 Ru ( 0.000000, 0.000000, 0.000015) 56 Ru ( 0.000000, 0.000000, -0.000200) 57 Ru ( 0.000000, 0.000000, 0.000045) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000128) 61 Ru ( 0.000000, 0.000000, 0.000043) 62 Ru ( 0.000000, 0.000000, -0.000043) 63 Ru ( 0.000000, 0.000000, -0.000099) 64 Ru ( 0.000000, 0.000000, 0.000029) 65 Ru ( 0.000000, 0.000000, -0.000039) 66 Ru ( 0.000000, 0.000000, -0.000148) 67 Ru ( 0.000000, 0.000000, 0.000087) 68 Ru ( 0.000000, 0.000000, 0.000043) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, -0.000019) 71 O ( 0.000000, 0.000000, 0.000361) 72 O ( 0.000000, 0.000000, -0.000020) 73 Ni ( 0.000000, 0.000000, 0.000120) 74 Ni ( 0.000000, 0.000000, 0.000709) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000538) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.531326 Potential: -564.369844 External: +0.000000 XC: -398.890042 Entropy (-ST): -0.420420 Local: +25.369534 -------------------------- Free energy: -536.779447 Extrapolated: -536.569237 Dipole-layer corrected work functions: 5.704525, 6.784364 eV Spin contamination: 0.003474 electrons Fermi level: -6.24444 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.35747 0.30185 -6.35756 0.30190 0 347 -6.30007 0.25087 -6.30018 0.25100 0 348 -6.27213 0.21166 -6.27214 0.21168 0 349 -6.21856 0.12446 -6.21850 0.12437 1 346 -6.31939 0.27247 -6.31942 0.27250 1 347 -6.29575 0.24538 -6.29574 0.24537 1 348 -6.23991 0.15911 -6.23993 0.15914 1 349 -6.18664 0.07979 -6.18669 0.07985 No gap Forces in eV/Ang: 0 O -0.00632 -0.00672 -0.38655 1 O 0.02110 -0.00896 0.44472 2 O -0.46072 0.02105 -0.68737 3 O 0.46236 0.01833 -0.68472 4 O -0.02081 -0.02680 -0.04408 5 O -0.03082 0.07488 0.32313 6 O 0.00800 -0.01684 -0.05046 7 O -0.01820 -0.01316 -0.07273 8 O -0.01792 0.05361 0.00317 9 O -0.02477 0.02611 -0.02391 10 O 0.10280 -0.00945 0.04517 11 O -0.02670 0.01145 0.02502 12 O -0.01487 -0.05818 -0.01722 13 O 0.06549 0.02786 -0.00825 14 O -0.00854 -0.04596 -0.34663 15 O -0.00391 0.00366 0.49445 16 O -0.45491 -0.00795 -0.69351 17 O 0.45947 -0.00619 -0.68402 18 O 0.00902 -0.02247 -0.06370 19 O -0.03793 -0.01078 0.36049 20 O 0.00148 -0.00583 -0.03402 21 O -0.00721 -0.01307 -0.03955 22 O -0.01680 0.03225 0.09961 23 O -0.00227 -0.00041 -0.03107 24 O -0.07064 -0.00884 -0.02146 25 O 0.10546 0.00999 -0.00874 26 O -0.02025 -0.00947 0.03391 27 O 0.02870 -0.00050 0.03153 28 O -0.03660 0.00599 0.00881 29 O -0.01120 0.05079 -0.34531 30 O -0.00712 -0.00015 0.50634 31 O -0.46452 -0.01386 -0.68899 32 O 0.47225 -0.01137 -0.68702 33 O 0.01303 0.00987 -0.07745 34 O -0.03449 -0.08139 0.52343 35 O -0.02588 0.02959 -0.02748 36 O 0.02421 0.02976 -0.05500 37 O -0.02686 -0.08974 -0.02040 38 O -0.00100 -0.05299 -0.06100 39 O 0.03063 0.06251 -0.02953 40 O -0.05272 -0.01939 -0.00862 41 O -0.00604 0.13889 -0.03593 42 O -0.11191 -0.02260 0.01099 43 O -0.12489 0.07802 -0.01367 44 O 0.03166 0.00067 1.35248 45 O -0.00454 -0.00074 1.35681 46 O -0.00267 0.00167 1.35457 47 Ru -0.00480 -0.00177 1.74312 48 Ru -0.03496 -0.02868 -2.31366 49 Ru -0.03417 0.00260 0.42984 50 Ru 0.03268 -0.09151 -0.37720 51 Ru -0.02230 0.01270 -0.05463 52 Ru -0.00153 0.03660 0.04855 53 Ru -0.04935 -0.05628 0.03056 54 Ru 0.02470 0.09232 -0.04989 55 Ru -0.00038 -0.01798 1.68338 56 Ru 0.01118 0.02698 -2.31932 57 Ru 0.03433 0.01681 0.32483 58 Ru 0.03722 0.09189 -0.37866 59 Ru -0.01616 0.04145 -0.03288 60 Ru -0.04078 0.00104 0.05681 61 Ru -0.06920 -0.00742 -0.02341 62 Ru 0.00088 0.02405 1.69952 63 Ru -0.03813 0.00308 -2.29413 64 Ru 0.03174 -0.02538 0.31559 65 Ru 0.02586 0.01490 -0.34270 66 Ru -0.02634 -0.02860 -0.00838 67 Ru -0.01349 -0.02251 -0.00530 68 Ru 0.10067 -0.05769 -0.05509 69 O 0.02469 -0.02808 0.06048 70 O -0.00219 0.00151 -0.00614 71 O 0.18683 0.02675 -0.22762 72 O -0.02318 -0.01424 -0.00432 73 Ni 0.04573 -0.04294 0.18846 74 Ni -0.02156 -0.07149 -0.01613 75 H -0.02070 -0.00839 -0.02691 76 O -0.17852 -0.00471 0.22784 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.191561 0.002322 20.174608 ( 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 0.021411 0.033137 23.387534 ( 0.0000, 0.0000, 0.0000) 9 O 3.208446 0.000304 22.679028 ( 0.0000, 0.0000, 0.0000) 10 O 1.231928 1.558149 21.407112 ( 0.0000, 0.0000, 0.0000) 11 O 5.146453 1.556216 21.420550 ( 0.0000, 0.0000, 0.0000) 12 O -0.075653 -0.060275 25.872483 ( 0.0000, 0.0000, 0.0000) 13 O 4.463595 1.572616 24.645875 ( 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 3.193230 3.107334 20.167911 ( 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 0.028747 3.126495 23.323020 ( 0.0000, 0.0000, 0.0000) 23 O 3.188656 3.098749 22.712442 ( 0.0000, 0.0000, 0.0000) 24 O 1.243163 4.662644 21.398768 ( 0.0000, 0.0000, 0.0000) 25 O 5.129931 4.669317 21.405463 ( 0.0000, 0.0000, 0.0000) 26 O 0.021427 3.057473 25.753288 ( 0.0000, 0.0000, 0.0000) 27 O 4.451226 4.665267 24.557149 ( 0.0000, 0.0000, 0.0000) 28 O 2.001861 4.666475 24.583386 ( 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 3.192212 6.220726 20.174297 ( 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 0.046250 6.212592 23.314574 ( 0.0000, 0.0000, 0.0000) 38 O 3.190751 6.217052 22.670203 ( 0.0000, 0.0000, 0.0000) 39 O 1.240286 7.785018 21.409157 ( 0.0000, 0.0000, 0.0000) 40 O 5.142855 7.786962 21.420341 ( 0.0000, 0.0000, 0.0000) 41 O 0.020697 6.156444 25.719702 ( 0.0000, 0.0000, 0.0000) 42 O 4.453991 7.695215 24.593116 ( 0.0000, 0.0000, 0.0000) 43 O 2.008652 7.716061 24.654228 ( 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 -0.005298 0.002840 21.440599 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182467 1.570432 21.447367 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.241672 -0.033757 24.681032 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025738 1.613527 24.627644 ( 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 -0.010158 3.120525 21.410667 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179630 4.663276 21.454120 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231811 3.126600 24.861481 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.012590 6.231014 21.440532 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184340 7.757575 21.443040 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.230052 6.200013 24.919145 ( 0.0000, 0.0000, 0.0000) 69 O 3.258863 6.140623 26.596359 ( 0.0000, 0.0000, 0.0000) 70 O 3.240759 3.149934 26.552957 ( 0.0000, 0.0000, 0.0000) 71 O 3.217663 -0.045353 26.588985 ( 0.0000, 0.0000, 0.0000) 72 O 1.993145 1.551055 24.670502 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.028694 7.678764 24.580454 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.030337 4.677277 24.563016 ( 0.0000, 0.0000, 1.1000) 75 H 0.672219 -0.095539 26.523823 ( 0.0000, 0.0000, 0.0000) 76 O 2.222377 -0.075150 27.384666 ( 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 11:56:27 -3.39 +inf -536.583022 2 1 -0.0008 iter: 2 11:57:33 -4.01 -3.08 -536.651465 2 1 -0.0014 iter: 3 11:58:37 -4.45 -2.64 -536.574521 3 1 -0.0010 iter: 4 11:59:42 -4.90 -3.44 -536.572218 2 1 -0.0010 iter: 5 12:00:47 -5.09 -3.68 -536.572110 3 1 -0.0010 iter: 6 12:01:52 -5.85 -3.69 -536.572569 3 1 -0.0014 iter: 7 12:02:56 -5.83 -3.53 -536.572054 2 1 -0.0007 iter: 8 12:04:01 -5.78 -3.71 -536.571832 2 1 +0.0001 iter: 9 12:05:05 -5.63 -3.95 -536.571811 2 1 +0.0003 iter: 10 12:06:09 -5.87 -3.95 -536.571716 2 1 -0.0003 iter: 11 12:07:14 -6.01 -4.03 -536.571605 2 1 +0.0002 Converged after 11 iterations. Dipole moment: (-64.010803, -37.264045, -0.358991) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000264) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000004) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000009) 5 O ( 0.000000, 0.000000, -0.000009) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000038) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000010) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, -0.000016) 13 O ( 0.000000, 0.000000, -0.000021) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, -0.000006) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, 0.000006) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000034) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.000378) 27 O ( 0.000000, 0.000000, 0.000020) 28 O ( 0.000000, 0.000000, 0.000019) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000005) 34 O ( 0.000000, 0.000000, 0.000007) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000075) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, 0.000006) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000027) 42 O ( 0.000000, 0.000000, -0.000026) 43 O ( 0.000000, 0.000000, -0.000036) 44 O ( 0.000000, 0.000000, -0.000027) 45 O ( 0.000000, 0.000000, -0.000013) 46 O ( 0.000000, 0.000000, -0.000013) 47 Ru ( 0.000000, 0.000000, 0.000019) 48 Ru ( 0.000000, 0.000000, -0.000090) 49 Ru ( 0.000000, 0.000000, 0.000021) 50 Ru ( 0.000000, 0.000000, -0.000076) 51 Ru ( 0.000000, 0.000000, 0.000209) 52 Ru ( 0.000000, 0.000000, 0.000148) 53 Ru ( 0.000000, 0.000000, -0.000698) 54 Ru ( 0.000000, 0.000000, -0.001335) 55 Ru ( 0.000000, 0.000000, 0.000033) 56 Ru ( 0.000000, 0.000000, -0.000050) 57 Ru ( 0.000000, 0.000000, 0.000006) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, 0.000089) 61 Ru ( 0.000000, 0.000000, 0.000086) 62 Ru ( 0.000000, 0.000000, -0.000017) 63 Ru ( 0.000000, 0.000000, -0.000074) 64 Ru ( 0.000000, 0.000000, 0.000012) 65 Ru ( 0.000000, 0.000000, -0.000026) 66 Ru ( 0.000000, 0.000000, -0.000163) 67 Ru ( 0.000000, 0.000000, 0.000079) 68 Ru ( 0.000000, 0.000000, 0.000086) 69 O ( 0.000000, 0.000000, 0.000024) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, 0.000422) 72 O ( 0.000000, 0.000000, -0.000029) 73 Ni ( 0.000000, 0.000000, 0.000206) 74 Ni ( 0.000000, 0.000000, 0.000899) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000629) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.373666 Potential: -564.211349 External: +0.000000 XC: -398.860623 Entropy (-ST): -0.420430 Local: +25.336917 -------------------------- Free energy: -536.781819 Extrapolated: -536.571605 Dipole-layer corrected work functions: 5.704484, 6.793632 eV Spin contamination: 0.003775 electrons Fermi level: -6.24906 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36163 0.30159 -6.36173 0.30165 0 347 -6.30512 0.25140 -6.30517 0.25147 0 348 -6.27668 0.21156 -6.27667 0.21155 0 349 -6.22246 0.12335 -6.22237 0.12321 1 346 -6.32420 0.27267 -6.32421 0.27268 1 347 -6.30039 0.24542 -6.30032 0.24534 1 348 -6.24499 0.15988 -6.24499 0.15988 1 349 -6.19173 0.08038 -6.19176 0.08041 No gap Forces in eV/Ang: 0 O -0.00653 -0.00472 -0.38242 1 O 0.02112 -0.01003 0.44464 2 O -0.45964 0.02099 -0.68906 3 O 0.46135 0.01808 -0.68639 4 O -0.00940 -0.02682 -0.05450 5 O -0.03583 0.08256 0.33301 6 O 0.00720 -0.01584 -0.04434 7 O -0.01741 -0.01156 -0.06741 8 O -0.04487 0.07318 -0.00500 9 O 0.00283 0.02421 -0.01880 10 O 0.09118 0.00223 0.02265 11 O -0.02119 0.01636 0.01896 12 O -0.02374 -0.07727 -0.01591 13 O 0.06299 0.02386 -0.02554 14 O -0.00819 -0.04562 -0.34137 15 O -0.00423 0.00380 0.49337 16 O -0.45395 -0.00787 -0.69469 17 O 0.45840 -0.00613 -0.68540 18 O 0.01377 -0.03185 -0.05704 19 O -0.03468 -0.02546 0.37544 20 O 0.00033 -0.00747 -0.03285 21 O -0.00811 -0.01242 -0.03496 22 O -0.02162 0.01235 0.11198 23 O 0.01280 -0.00011 -0.03411 24 O -0.05001 -0.00272 -0.02561 25 O 0.08950 0.00177 -0.01540 26 O -0.01626 -0.00658 0.05590 27 O 0.01500 0.01496 0.03373 28 O -0.02466 -0.00448 0.00790 29 O -0.01070 0.04987 -0.34054 30 O -0.00733 0.00066 0.50729 31 O -0.46306 -0.01395 -0.69039 32 O 0.47095 -0.01108 -0.68839 33 O 0.00185 0.01149 -0.06212 34 O -0.02100 -0.07011 0.52459 35 O -0.02365 0.03027 -0.03443 36 O 0.02062 0.02756 -0.05976 37 O -0.00967 -0.07395 -0.02871 38 O -0.02166 -0.05261 -0.06599 39 O 0.01756 0.04404 -0.00676 40 O -0.03535 -0.01361 0.01763 41 O -0.00571 0.14888 -0.04136 42 O -0.13737 -0.02007 -0.01239 43 O -0.13682 0.08705 -0.03487 44 O 0.03110 0.00073 1.36144 45 O -0.00455 -0.00097 1.36558 46 O -0.00231 0.00191 1.36341 47 Ru -0.00485 -0.00205 1.73873 48 Ru -0.03472 -0.02805 -2.30927 49 Ru -0.03343 0.00734 0.44071 50 Ru 0.03243 -0.09024 -0.36991 51 Ru -0.03515 -0.00419 0.00446 52 Ru 0.01731 0.02703 -0.00448 53 Ru -0.00150 -0.02785 0.00650 54 Ru -0.00587 0.03346 0.01658 55 Ru -0.00037 -0.01752 1.67855 56 Ru 0.01081 0.02623 -2.31445 57 Ru 0.03569 0.01463 0.34795 58 Ru 0.04023 0.09337 -0.38232 59 Ru -0.01108 -0.02025 -0.01086 60 Ru -0.01092 -0.01514 -0.01789 61 Ru -0.00931 -0.01655 0.01327 62 Ru 0.00111 0.02379 1.69427 63 Ru -0.03863 0.00322 -2.28921 64 Ru 0.02847 -0.02915 0.32663 65 Ru 0.02916 0.01247 -0.34188 66 Ru 0.00227 0.04460 0.00654 67 Ru -0.00919 -0.02958 0.00652 68 Ru -0.01283 -0.03652 -0.01005 69 O 0.00793 -0.02775 0.03663 70 O 0.00086 0.00397 0.00197 71 O 0.18061 0.02996 -0.18362 72 O -0.01510 -0.00240 -0.00154 73 Ni 0.00889 -0.01328 0.06502 74 Ni -0.01095 -0.01361 0.03281 75 H -0.01834 -0.00651 -0.02021 76 O -0.14326 0.00205 0.22100 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.190961 0.000500 20.171481 ( 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 0.019943 0.036265 23.387459 ( 0.0000, 0.0000, 0.0000) 9 O 3.207878 0.002477 22.678004 ( 0.0000, 0.0000, 0.0000) 10 O 1.238311 1.557183 21.409180 ( 0.0000, 0.0000, 0.0000) 11 O 5.144761 1.556434 21.422159 ( 0.0000, 0.0000, 0.0000) 12 O -0.076720 -0.065603 25.871709 ( 0.0000, 0.0000, 0.0000) 13 O 4.468136 1.574086 24.646206 ( 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 3.193687 3.106220 20.164923 ( 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 0.027720 3.126133 23.328912 ( 0.0000, 0.0000, 0.0000) 23 O 3.188389 3.098285 22.710883 ( 0.0000, 0.0000, 0.0000) 24 O 1.238408 4.662406 21.398784 ( 0.0000, 0.0000, 0.0000) 25 O 5.136521 4.670078 21.404562 ( 0.0000, 0.0000, 0.0000) 26 O 0.019980 3.056988 25.753162 ( 0.0000, 0.0000, 0.0000) 27 O 4.452839 4.666539 24.558076 ( 0.0000, 0.0000, 0.0000) 28 O 2.000150 4.666526 24.584662 ( 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 3.192592 6.221633 20.170750 ( 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 0.045134 6.207170 23.313048 ( 0.0000, 0.0000, 0.0000) 38 O 3.190000 6.213979 22.667793 ( 0.0000, 0.0000, 0.0000) 39 O 1.242711 7.789163 21.408554 ( 0.0000, 0.0000, 0.0000) 40 O 5.140191 7.785986 21.420528 ( 0.0000, 0.0000, 0.0000) 41 O 0.019406 6.165593 25.716275 ( 0.0000, 0.0000, 0.0000) 42 O 4.446890 7.694229 24.592234 ( 0.0000, 0.0000, 0.0000) 43 O 2.001012 7.722381 24.652720 ( 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 -0.007277 0.002833 21.438716 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183095 1.572965 21.449106 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.240386 -0.036139 24.681542 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026825 1.616883 24.626560 ( 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 -0.010926 3.120605 21.408659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178208 4.663590 21.456930 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.229842 3.126516 24.861594 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.012506 6.232409 21.440478 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184081 7.755505 21.444593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.233132 6.197470 24.918755 ( 0.0000, 0.0000, 0.0000) 69 O 3.259141 6.139715 26.597719 ( 0.0000, 0.0000, 0.0000) 70 O 3.240513 3.149720 26.551222 ( 0.0000, 0.0000, 0.0000) 71 O 3.222078 -0.044703 26.582070 ( 0.0000, 0.0000, 0.0000) 72 O 1.992333 1.550135 24.670671 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.031341 7.676586 24.588776 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.029591 4.674005 24.562088 ( 0.0000, 0.0000, 1.1000) 75 H 0.671947 -0.095324 26.523424 ( 0.0000, 0.0000, 0.0000) 76 O 2.218535 -0.075034 27.390312 ( 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 12:09:35 -2.46 +inf -538.455789 3 1 +0.0010 iter: 2 12:10:39 -1.90 -1.92 -569.515193 4 1 +0.0015 iter: 3 12:11:44 -2.16 -1.36 -537.131291 5 1 -0.0002 iter: 4 12:12:49 -2.55 -2.25 -536.643212 3 1 -0.0002 iter: 5 12:13:53 -3.25 -2.66 -536.601169 3 1 -0.0002 iter: 6 12:14:58 -4.04 -2.88 -536.594938 3 1 -0.0005 iter: 7 12:16:03 -3.95 -2.88 -536.600693 3 1 -0.0005 iter: 8 12:17:07 -4.53 -2.82 -536.569268 3 1 -0.0007 iter: 9 12:18:12 -4.68 -3.27 -536.567448 3 1 -0.0008 iter: 10 12:19:16 -5.13 -3.31 -536.567372 2 1 -0.0006 iter: 11 12:20:21 -5.14 -3.31 -536.577303 3 1 -0.0004 iter: 12 12:21:25 -4.92 -3.01 -536.565701 3 1 -0.0007 iter: 13 12:22:30 -4.85 -3.48 -536.564901 3 1 -0.0007 iter: 14 12:23:34 -4.97 -3.57 -536.564472 2 1 -0.0010 iter: 15 12:24:39 -5.12 -3.62 -536.563846 2 1 -0.0010 iter: 16 12:25:43 -5.06 -3.70 -536.566730 3 1 -0.0015 iter: 17 12:26:48 -5.28 -3.32 -536.563488 3 1 -0.0020 iter: 18 12:27:53 -5.52 -3.93 -536.563490 2 1 -0.0009 iter: 19 12:28:57 -5.58 -3.99 -536.563512 2 1 +0.0003 iter: 20 12:30:02 -6.04 -4.05 -536.563537 2 1 +0.0005 Converged after 20 iterations. Dipole moment: (-63.602622, -36.964861, -0.370277) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000368) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, -0.000006) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000024) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, -0.000008) 13 O ( 0.000000, 0.000000, -0.000011) 14 O ( 0.000000, 0.000000, 0.000002) 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, 0.000003) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000021) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000206) 27 O ( 0.000000, 0.000000, 0.000009) 28 O ( 0.000000, 0.000000, 0.000008) 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, 0.000003) 34 O ( 0.000000, 0.000000, 0.000004) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000034) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000013) 42 O ( 0.000000, 0.000000, -0.000018) 43 O ( 0.000000, 0.000000, -0.000025) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000010) 46 O ( 0.000000, 0.000000, 0.000013) 47 Ru ( 0.000000, 0.000000, 0.000007) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, 0.000011) 50 Ru ( 0.000000, 0.000000, -0.000041) 51 Ru ( 0.000000, 0.000000, 0.000126) 52 Ru ( 0.000000, 0.000000, 0.000084) 53 Ru ( 0.000000, 0.000000, -0.000413) 54 Ru ( 0.000000, 0.000000, -0.000734) 55 Ru ( 0.000000, 0.000000, 0.000035) 56 Ru ( 0.000000, 0.000000, 0.000035) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000015) 59 Ru ( 0.000000, 0.000000, -0.000025) 60 Ru ( 0.000000, 0.000000, 0.000046) 61 Ru ( 0.000000, 0.000000, 0.000029) 62 Ru ( 0.000000, 0.000000, -0.000047) 63 Ru ( 0.000000, 0.000000, 0.000047) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000012) 66 Ru ( 0.000000, 0.000000, -0.000117) 67 Ru ( 0.000000, 0.000000, 0.000035) 68 Ru ( 0.000000, 0.000000, 0.000049) 69 O ( 0.000000, 0.000000, 0.000024) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000232) 72 O ( 0.000000, 0.000000, -0.000015) 73 Ni ( 0.000000, 0.000000, 0.000199) 74 Ni ( 0.000000, 0.000000, 0.000461) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000351) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.987901 Potential: -563.987127 External: +0.000000 XC: -398.680713 Entropy (-ST): -0.421059 Local: +25.326932 -------------------------- Free energy: -536.774067 Extrapolated: -536.563537 Dipole-layer corrected work functions: 5.702172, 6.825562 eV Spin contamination: 0.002061 electrons Fermi level: -6.26387 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37585 0.30125 -6.37589 0.30128 0 347 -6.31907 0.25034 -6.31904 0.25030 0 348 -6.29155 0.21166 -6.29154 0.21164 0 349 -6.23825 0.12488 -6.23820 0.12480 1 346 -6.33900 0.27265 -6.33897 0.27262 1 347 -6.31493 0.24507 -6.31486 0.24498 1 348 -6.25955 0.15947 -6.25954 0.15946 1 349 -6.20754 0.08160 -6.20752 0.08158 No gap Forces in eV/Ang: 0 O -0.00669 -0.00195 -0.38024 1 O 0.02111 -0.01102 0.44658 2 O -0.46192 0.02118 -0.68057 3 O 0.46354 0.01808 -0.67816 4 O 0.01599 0.02566 0.05285 5 O -0.04527 0.08775 0.30738 6 O 0.00916 -0.01895 -0.05493 7 O -0.01879 -0.01281 -0.08081 8 O -0.04740 -0.01603 -0.01018 9 O 0.02859 -0.03223 0.01723 10 O -0.15120 0.04720 -0.00927 11 O 0.03240 0.03621 -0.01721 12 O 0.00735 0.11715 -0.00466 13 O -0.10951 -0.02204 -0.04979 14 O -0.00801 -0.04459 -0.33763 15 O -0.00485 0.00247 0.49646 16 O -0.45623 -0.00770 -0.68647 17 O 0.46034 -0.00588 -0.67692 18 O 0.02582 0.02871 0.03669 19 O -0.03300 -0.04030 0.34803 20 O -0.00017 -0.00849 -0.04113 21 O -0.00832 -0.01360 -0.04149 22 O -0.00207 0.02637 -0.12174 23 O 0.02003 0.05196 0.03425 24 O 0.09063 0.00115 -0.02450 25 O -0.15414 -0.01936 0.00129 26 O 0.01231 0.04330 0.15005 27 O -0.04234 -0.05203 0.03330 28 O 0.02898 -0.01734 0.00033 29 O -0.01047 0.04798 -0.33669 30 O -0.00757 0.00196 0.51139 31 O -0.46492 -0.01411 -0.68201 32 O 0.47325 -0.01129 -0.67986 33 O -0.00139 -0.03867 0.03583 34 O -0.01905 -0.05027 0.51621 35 O -0.02005 0.03201 -0.04836 36 O 0.01674 0.02759 -0.07637 37 O -0.00537 0.09474 0.04321 38 O -0.01871 0.02787 0.01027 39 O -0.07443 -0.06858 0.01389 40 O 0.04122 0.00908 0.02315 41 O 0.01096 -0.18630 0.06447 42 O 0.05943 -0.01392 -0.03607 43 O 0.11775 -0.15542 -0.01306 44 O 0.03096 0.00093 1.35987 45 O -0.00465 -0.00046 1.36248 46 O -0.00222 0.00187 1.35994 47 Ru -0.00492 -0.00154 1.75453 48 Ru -0.03398 -0.02733 -2.31025 49 Ru -0.03308 0.00497 0.42436 50 Ru 0.03198 -0.09571 -0.37788 51 Ru 0.01889 0.03225 0.05919 52 Ru 0.03979 -0.08995 -0.09879 53 Ru -0.06284 0.08219 -0.09100 54 Ru -0.02075 -0.17043 0.05495 55 Ru -0.00027 -0.01768 1.69185 56 Ru 0.01037 0.02566 -2.31741 57 Ru 0.03764 0.01551 0.32169 58 Ru 0.04142 0.09763 -0.39134 59 Ru 0.04405 -0.12179 0.10031 60 Ru 0.02822 -0.05618 -0.15794 61 Ru 0.02946 -0.03993 -0.05936 62 Ru 0.00112 0.02326 1.70568 63 Ru -0.03912 0.00358 -2.29033 64 Ru 0.03002 -0.03039 0.29509 65 Ru 0.03174 0.00916 -0.34842 66 Ru 0.03218 0.09421 -0.00994 67 Ru -0.01472 0.06441 -0.06467 68 Ru -0.19378 0.08233 0.07549 69 O 0.00515 -0.02290 -0.05800 70 O -0.00230 0.01162 0.09156 71 O -0.46282 0.01645 0.46639 72 O 0.03964 0.02548 -0.00841 73 Ni -0.10614 0.09814 -0.20445 74 Ni 0.00048 0.11427 0.09681 75 H -0.02117 -0.01672 -0.02100 76 O 0.50733 0.03519 -0.32406 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.191046 0.001653 20.173085 ( 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 0.019797 0.035266 23.387502 ( 0.0000, 0.0000, 0.0000) 9 O 3.208442 0.000621 22.678154 ( 0.0000, 0.0000, 0.0000) 10 O 1.234280 1.558614 21.407809 ( 0.0000, 0.0000, 0.0000) 11 O 5.146039 1.557069 21.420995 ( 0.0000, 0.0000, 0.0000) 12 O -0.076372 -0.061425 25.871391 ( 0.0000, 0.0000, 0.0000) 13 O 4.464838 1.573338 24.644323 ( 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 3.193794 3.106205 20.165755 ( 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 0.027986 3.127732 23.326518 ( 0.0000, 0.0000, 0.0000) 23 O 3.189262 3.099048 22.710833 ( 0.0000, 0.0000, 0.0000) 24 O 1.241590 4.662398 21.397455 ( 0.0000, 0.0000, 0.0000) 25 O 5.132108 4.669196 21.405079 ( 0.0000, 0.0000, 0.0000) 26 O 0.021036 3.056864 25.756236 ( 0.0000, 0.0000, 0.0000) 27 O 4.451510 4.665022 24.558946 ( 0.0000, 0.0000, 0.0000) 28 O 2.000891 4.666542 24.583435 ( 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 3.192423 6.220804 20.171964 ( 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 0.045714 6.210684 23.313895 ( 0.0000, 0.0000, 0.0000) 38 O 3.190169 6.215435 22.667031 ( 0.0000, 0.0000, 0.0000) 39 O 1.240398 7.785947 21.408628 ( 0.0000, 0.0000, 0.0000) 40 O 5.141714 7.786525 21.420856 ( 0.0000, 0.0000, 0.0000) 41 O 0.020901 6.160247 25.718809 ( 0.0000, 0.0000, 0.0000) 42 O 4.449814 7.694705 24.592979 ( 0.0000, 0.0000, 0.0000) 43 O 2.004785 7.717787 24.653151 ( 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 -0.006344 0.003113 21.440250 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182900 1.571252 21.447529 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.240297 -0.034978 24.681067 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025979 1.615765 24.628011 ( 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 -0.010437 3.120620 21.410685 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179107 4.662723 21.453745 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230776 3.126003 24.861810 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.012930 6.231509 21.440467 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.183870 7.756678 21.442732 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.230069 6.198519 24.919080 ( 0.0000, 0.0000, 0.0000) 69 O 3.259549 6.139300 26.597091 ( 0.0000, 0.0000, 0.0000) 70 O 3.240820 3.150289 26.553301 ( 0.0000, 0.0000, 0.0000) 71 O 3.219007 -0.044086 26.586799 ( 0.0000, 0.0000, 0.0000) 72 O 1.992544 1.550988 24.670241 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.028560 7.678204 24.583087 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.029751 4.676533 24.564443 ( 0.0000, 0.0000, 1.1000) 75 H 0.671379 -0.096097 26.522670 ( 0.0000, 0.0000, 0.0000) 76 O 2.222328 -0.074951 27.389177 ( 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 12:32:22 -2.87 +inf -536.768127 3 1 +0.0008 iter: 2 12:33:27 -2.93 -2.44 -539.043329 3 1 +0.0001 iter: 3 12:34:31 -3.42 -1.91 -536.787075 3 1 +0.0006 iter: 4 12:35:36 -3.54 -2.44 -536.587204 3 1 +0.0009 iter: 5 12:36:40 -4.28 -3.06 -536.580935 3 1 +0.0011 iter: 6 12:37:45 -4.45 -3.15 -536.575078 3 1 +0.0014 iter: 7 12:38:50 -5.23 -3.47 -536.575196 2 1 +0.0014 iter: 8 12:39:56 -5.30 -3.47 -536.574879 3 1 +0.0016 iter: 9 12:41:00 -5.74 -3.46 -536.574399 2 1 +0.0010 iter: 10 12:42:05 -5.60 -3.61 -536.574101 2 1 +0.0008 iter: 11 12:43:09 -5.22 -3.62 -536.573742 2 1 +0.0005 iter: 12 12:44:14 -5.38 -3.71 -536.573510 2 1 +0.0006 iter: 13 12:45:19 -5.37 -3.75 -536.573459 2 1 +0.0005 iter: 14 12:46:24 -5.24 -3.73 -536.573141 2 1 +0.0009 iter: 15 12:47:28 -5.46 -3.90 -536.573139 2 1 +0.0007 iter: 16 12:48:33 -5.67 -3.89 -536.573026 2 1 +0.0013 iter: 17 12:49:38 -6.28 -3.98 -536.573010 2 1 +0.0012 iter: 18 12:50:42 -6.22 -4.12 -536.573026 2 1 +0.0016 Converged after 18 iterations. Dipole moment: (-63.735566, -37.339757, -0.362278) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001304) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000011) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, -0.000008) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000031) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000007) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000018) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, 0.000008) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000006) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000023) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000287) 27 O ( 0.000000, 0.000000, 0.000013) 28 O ( 0.000000, 0.000000, 0.000012) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000008) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 37 O ( 0.000000, 0.000000, 0.000054) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000021) 43 O ( 0.000000, 0.000000, -0.000031) 44 O ( 0.000000, 0.000000, 0.000031) 45 O ( 0.000000, 0.000000, 0.000050) 46 O ( 0.000000, 0.000000, 0.000051) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, 0.000119) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000041) 51 Ru ( 0.000000, 0.000000, 0.000157) 52 Ru ( 0.000000, 0.000000, 0.000094) 53 Ru ( 0.000000, 0.000000, -0.000552) 54 Ru ( 0.000000, 0.000000, -0.001006) 55 Ru ( 0.000000, 0.000000, 0.000037) 56 Ru ( 0.000000, 0.000000, 0.000215) 57 Ru ( 0.000000, 0.000000, -0.000022) 58 Ru ( 0.000000, 0.000000, 0.000020) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000028) 61 Ru ( 0.000000, 0.000000, 0.000085) 62 Ru ( 0.000000, 0.000000, -0.000030) 63 Ru ( 0.000000, 0.000000, 0.000156) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, -0.000007) 66 Ru ( 0.000000, 0.000000, -0.000141) 67 Ru ( 0.000000, 0.000000, 0.000064) 68 Ru ( 0.000000, 0.000000, 0.000099) 69 O ( 0.000000, 0.000000, 0.000038) 70 O ( 0.000000, 0.000000, 0.000021) 71 O ( 0.000000, 0.000000, 0.000337) 72 O ( 0.000000, 0.000000, -0.000024) 73 Ni ( 0.000000, 0.000000, 0.000274) 74 Ni ( 0.000000, 0.000000, 0.000682) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000514) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.058358 Potential: -564.039278 External: +0.000000 XC: -398.759282 Entropy (-ST): -0.420916 Local: +25.377634 -------------------------- Free energy: -536.783484 Extrapolated: -536.573026 Dipole-layer corrected work functions: 5.705225, 6.804346 eV Spin contamination: 0.002718 electrons Fermi level: -6.25479 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36777 0.30183 -6.36779 0.30184 0 347 -6.30941 0.24961 -6.30927 0.24944 0 348 -6.28262 0.21189 -6.28256 0.21181 0 349 -6.23017 0.12646 -6.23009 0.12632 1 346 -6.32973 0.27247 -6.32963 0.27237 1 347 -6.30583 0.24505 -6.30566 0.24482 1 348 -6.24981 0.15839 -6.24979 0.15834 1 349 -6.19772 0.08069 -6.19765 0.08061 No gap Forces in eV/Ang: 0 O -0.00612 -0.00443 -0.38668 1 O 0.02119 -0.00999 0.44494 2 O -0.46134 0.02118 -0.68642 3 O 0.46296 0.01827 -0.68375 4 O -0.00690 0.00155 -0.00293 5 O -0.03647 0.08005 0.31280 6 O 0.00895 -0.01811 -0.05167 7 O -0.01925 -0.01322 -0.07437 8 O -0.02403 0.01724 -0.01101 9 O 0.00083 -0.00430 0.00613 10 O -0.01630 0.01380 0.01055 11 O -0.00701 0.02075 0.00638 12 O -0.00797 0.00198 -0.00696 13 O -0.01719 -0.00192 -0.01323 14 O -0.00814 -0.04477 -0.34574 15 O -0.00456 0.00387 0.49451 16 O -0.45559 -0.00783 -0.69235 17 O 0.45991 -0.00607 -0.68283 18 O 0.01394 -0.00442 -0.00563 19 O -0.03623 -0.02035 0.36143 20 O 0.00282 -0.00703 -0.04002 21 O -0.01007 -0.01334 -0.04231 22 O -0.01518 0.01992 0.00079 23 O 0.00373 0.01591 0.00448 24 O -0.00621 0.00006 -0.02167 25 O -0.01631 -0.00135 -0.00595 26 O -0.00607 0.00796 0.04947 27 O -0.00627 -0.02338 0.03623 28 O -0.00329 -0.01104 0.01246 29 O -0.01082 0.04850 -0.34346 30 O -0.00756 0.00030 0.50703 31 O -0.46489 -0.01406 -0.68779 32 O 0.47288 -0.01136 -0.68572 33 O 0.00189 -0.00480 -0.01301 34 O -0.02883 -0.07064 0.51819 35 O -0.02296 0.03106 -0.03596 36 O 0.02008 0.02923 -0.06283 37 O -0.01526 -0.01764 0.00807 38 O -0.00314 -0.00458 -0.01801 39 O -0.01903 0.00158 -0.00694 40 O -0.00509 0.00047 0.00267 41 O -0.00243 0.01241 0.01383 42 O -0.01744 -0.00288 0.00725 43 O 0.00004 -0.03621 0.00878 44 O 0.03121 0.00095 1.34960 45 O -0.00472 -0.00068 1.35369 46 O -0.00248 0.00197 1.35122 47 Ru -0.00489 -0.00164 1.74619 48 Ru -0.03394 -0.02817 -2.32426 49 Ru -0.03593 0.00309 0.43322 50 Ru 0.03295 -0.09375 -0.38075 51 Ru -0.00367 0.00923 0.00136 52 Ru 0.00415 -0.00359 -0.01707 53 Ru -0.03464 -0.01172 -0.00713 54 Ru -0.01791 -0.00173 -0.00549 55 Ru -0.00032 -0.01770 1.68515 56 Ru 0.01070 0.02672 -2.33018 57 Ru 0.03598 0.00885 0.32332 58 Ru 0.03966 0.09456 -0.38116 59 Ru 0.00369 0.00224 -0.00356 60 Ru -0.00974 -0.01197 -0.02395 61 Ru -0.00665 -0.02070 0.00093 62 Ru 0.00098 0.02352 1.69981 63 Ru -0.03816 0.00299 -2.30375 64 Ru 0.03074 -0.02327 0.30532 65 Ru 0.02963 0.01212 -0.34702 66 Ru -0.00138 0.00439 -0.00619 67 Ru -0.01401 0.00108 -0.03337 68 Ru -0.00918 -0.00411 0.02390 69 O 0.02328 -0.02914 -0.01125 70 O -0.00307 0.00806 -0.00121 71 O -0.08018 0.00774 0.03274 72 O -0.00783 0.00994 -0.00669 73 Ni -0.01550 0.02320 0.01893 74 Ni -0.01448 0.00890 0.02065 75 H -0.01353 -0.01328 -0.00727 76 O 0.05585 0.00425 0.01973 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO O O Ru 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 3.190756 0.001820 20.172990 ( 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 0.019076 0.035797 23.387390 ( 0.0000, 0.0000, 0.0000) 9 O 3.208562 0.000063 22.677965 ( 0.0000, 0.0000, 0.0000) 10 O 1.233775 1.559318 21.407677 ( 0.0000, 0.0000, 0.0000) 11 O 5.146179 1.557735 21.420847 ( 0.0000, 0.0000, 0.0000) 12 O -0.076625 -0.060575 25.870791 ( 0.0000, 0.0000, 0.0000) 13 O 4.464087 1.573316 24.643142 ( 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 3.194114 3.105689 20.165203 ( 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 0.027633 3.128880 23.327130 ( 0.0000, 0.0000, 0.0000) 23 O 3.189745 3.099464 22.710235 ( 0.0000, 0.0000, 0.0000) 24 O 1.241810 4.662312 21.396355 ( 0.0000, 0.0000, 0.0000) 25 O 5.131414 4.668884 21.405062 ( 0.0000, 0.0000, 0.0000) 26 O 0.021174 3.056537 25.758395 ( 0.0000, 0.0000, 0.0000) 27 O 4.451149 4.664211 24.560249 ( 0.0000, 0.0000, 0.0000) 28 O 2.000714 4.666485 24.583196 ( 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 3.192462 6.220584 20.171400 ( 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 0.045549 6.210822 23.313978 ( 0.0000, 0.0000, 0.0000) 38 O 3.190085 6.215339 22.665447 ( 0.0000, 0.0000, 0.0000) 39 O 1.239566 7.785299 21.408346 ( 0.0000, 0.0000, 0.0000) 40 O 5.141718 7.786577 21.421087 ( 0.0000, 0.0000, 0.0000) 41 O 0.021435 6.160236 25.719438 ( 0.0000, 0.0000, 0.0000) 42 O 4.449206 7.694774 24.593450 ( 0.0000, 0.0000, 0.0000) 43 O 2.004653 7.716594 24.653178 ( 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 -0.006446 0.003328 21.440470 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182860 1.571185 21.447145 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.239490 -0.035424 24.681100 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025590 1.616752 24.628388 ( 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 -0.010442 3.121211 21.411008 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179039 4.662304 21.452775 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230587 3.125496 24.862240 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.013325 6.230982 21.440372 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.183502 7.756577 21.441726 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.229562 6.198076 24.919319 ( 0.0000, 0.0000, 0.0000) 69 O 3.260242 6.138391 26.597046 ( 0.0000, 0.0000, 0.0000) 70 O 3.240910 3.150693 26.553784 ( 0.0000, 0.0000, 0.0000) 71 O 3.218082 -0.043448 26.587245 ( 0.0000, 0.0000, 0.0000) 72 O 1.992175 1.551329 24.669933 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.027646 7.678584 24.582855 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.029407 4.676904 24.565671 ( 0.0000, 0.0000, 1.1000) 75 H 0.670829 -0.096690 26.522034 ( 0.0000, 0.0000, 0.0000) 76 O 2.223338 -0.074910 27.391023 ( 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 12:53:02 -3.29 +inf -537.995567 3 1 +0.0006 iter: 2 12:54:07 -2.26 -2.02 -557.492923 3 1 +0.0009 iter: 3 12:55:12 -2.39 -1.44 -536.728170 4 1 +0.0010 iter: 4 12:56:17 -3.50 -2.61 -536.613130 3 1 +0.0012 iter: 5 12:57:21 -4.16 -3.01 -536.591923 3 1 +0.0015 iter: 6 12:58:26 -4.35 -3.16 -536.581770 3 1 +0.0016 iter: 7 12:59:30 -4.43 -3.19 -536.583691 3 1 +0.0016 iter: 8 13:00:35 -4.95 -3.19 -536.575645 2 1 +0.0021 iter: 9 13:01:39 -5.14 -3.67 -536.574797 2 1 +0.0017 iter: 10 13:02:44 -5.27 -3.78 -536.574320 2 1 +0.0013 iter: 11 13:03:49 -5.50 -3.87 -536.574499 2 1 +0.0004 iter: 12 13:04:54 -6.04 -3.79 -536.574210 2 1 +0.0004 iter: 13 13:05:59 -5.85 -3.86 -536.574178 2 1 +0.0003 iter: 14 13:07:03 -5.90 -4.05 -536.574156 2 1 +0.0005 iter: 15 13:08:08 -5.99 -4.12 -536.574187 2 1 +0.0001 iter: 16 13:09:13 -6.28 -4.10 -536.574137 2 1 -0.0001 Converged after 16 iterations. Dipole moment: (-63.626597, -37.447056, -0.360592) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000122) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000008) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, 0.000010) 5 O ( 0.000000, 0.000000, -0.000006) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000027) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000007) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, -0.000008) 13 O ( 0.000000, 0.000000, -0.000020) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000009) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000007) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000026) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.000297) 27 O ( 0.000000, 0.000000, 0.000016) 28 O ( 0.000000, 0.000000, 0.000014) 29 O ( 0.000000, 0.000000, -0.000004) 30 O ( 0.000000, 0.000000, -0.000011) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, 0.000007) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000056) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000022) 42 O ( 0.000000, 0.000000, -0.000023) 43 O ( 0.000000, 0.000000, -0.000033) 44 O ( 0.000000, 0.000000, -0.000021) 45 O ( 0.000000, 0.000000, -0.000022) 46 O ( 0.000000, 0.000000, -0.000013) 47 Ru ( 0.000000, 0.000000, -0.000040) 48 Ru ( 0.000000, 0.000000, -0.000108) 49 Ru ( 0.000000, 0.000000, -0.000005) 50 Ru ( 0.000000, 0.000000, -0.000041) 51 Ru ( 0.000000, 0.000000, 0.000142) 52 Ru ( 0.000000, 0.000000, 0.000145) 53 Ru ( 0.000000, 0.000000, -0.000628) 54 Ru ( 0.000000, 0.000000, -0.001079) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000115) 57 Ru ( 0.000000, 0.000000, -0.000021) 58 Ru ( 0.000000, 0.000000, 0.000015) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000040) 61 Ru ( 0.000000, 0.000000, 0.000080) 62 Ru ( 0.000000, 0.000000, -0.000046) 63 Ru ( 0.000000, 0.000000, -0.000032) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, -0.000006) 66 Ru ( 0.000000, 0.000000, -0.000157) 67 Ru ( 0.000000, 0.000000, 0.000104) 68 Ru ( 0.000000, 0.000000, 0.000082) 69 O ( 0.000000, 0.000000, 0.000028) 70 O ( 0.000000, 0.000000, 0.000013) 71 O ( 0.000000, 0.000000, 0.000390) 72 O ( 0.000000, 0.000000, -0.000026) 73 Ni ( 0.000000, 0.000000, 0.000226) 74 Ni ( 0.000000, 0.000000, 0.000745) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000593) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.434055 Potential: -564.373087 External: +0.000000 XC: -398.787842 Entropy (-ST): -0.420424 Local: +25.362948 -------------------------- Free energy: -536.784349 Extrapolated: -536.574137 Dipole-layer corrected work functions: 5.707302, 6.801306 eV Spin contamination: 0.003534 electrons Fermi level: -6.25430 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36741 0.30190 -6.36748 0.30194 0 347 -6.30881 0.24947 -6.30890 0.24958 0 348 -6.28198 0.21164 -6.28197 0.21164 0 349 -6.22945 0.12608 -6.22938 0.12596 1 346 -6.32935 0.27257 -6.32936 0.27258 1 347 -6.30532 0.24501 -6.30530 0.24498 1 348 -6.24938 0.15847 -6.24940 0.15850 1 349 -6.19710 0.08052 -6.19713 0.08056 No gap Forces in eV/Ang: 0 O -0.00567 -0.00407 -0.38267 1 O 0.02190 -0.01031 0.44448 2 O -0.46289 0.02096 -0.69193 3 O 0.46461 0.01806 -0.68944 4 O -0.00671 0.00658 -0.00011 5 O -0.03842 0.08326 0.31554 6 O 0.00909 -0.01825 -0.05339 7 O -0.01942 -0.01288 -0.07657 8 O -0.04290 0.01192 -0.02114 9 O 0.00500 -0.00780 0.00287 10 O -0.03012 0.02780 0.00890 11 O 0.00017 0.03061 0.00404 12 O 0.00441 0.01647 -0.00607 13 O -0.03617 0.00823 -0.03270 14 O -0.00833 -0.04472 -0.34277 15 O -0.00479 0.00337 0.49271 16 O -0.45713 -0.00781 -0.69782 17 O 0.46146 -0.00601 -0.68832 18 O 0.02100 -0.00248 -0.00846 19 O -0.03594 -0.02517 0.35785 20 O 0.00200 -0.00768 -0.04005 21 O -0.00936 -0.01402 -0.04137 22 O -0.02220 0.01478 -0.01088 23 O 0.01145 0.03330 -0.00640 24 O 0.00827 -0.00474 -0.03490 25 O -0.03699 -0.00976 -0.00953 26 O -0.00520 -0.00575 0.07339 27 O -0.01478 -0.03415 0.04518 28 O 0.00336 0.01003 0.02323 29 O -0.01112 0.04764 -0.34162 30 O -0.00770 0.00111 0.50405 31 O -0.46619 -0.01390 -0.69341 32 O 0.47420 -0.01112 -0.69135 33 O 0.00161 -0.01195 -0.02247 34 O -0.02755 -0.06799 0.52210 35 O -0.02255 0.03116 -0.03951 36 O 0.01938 0.02869 -0.06658 37 O -0.02432 0.02350 0.01909 38 O -0.00497 -0.00455 -0.04584 39 O -0.03456 -0.01416 -0.00853 40 O -0.00055 0.00037 0.00718 41 O -0.01458 -0.05639 0.01946 42 O -0.01280 0.00728 -0.00994 43 O 0.01907 -0.05660 -0.01067 44 O 0.03048 0.00106 1.35416 45 O -0.00448 -0.00111 1.35837 46 O -0.00216 0.00236 1.35602 47 Ru -0.00494 -0.00163 1.73255 48 Ru -0.03392 -0.02764 -2.33046 49 Ru -0.03602 0.00737 0.42646 50 Ru 0.03262 -0.09248 -0.36845 51 Ru -0.01699 0.00801 0.00252 52 Ru 0.01988 -0.01051 -0.03233 53 Ru -0.02032 0.01334 -0.04570 54 Ru -0.00923 -0.05062 0.00100 55 Ru -0.00031 -0.01740 1.67251 56 Ru 0.01105 0.02705 -2.33609 57 Ru 0.03753 0.00926 0.32176 58 Ru 0.04063 0.09245 -0.37987 59 Ru 0.00245 -0.05735 0.00979 60 Ru 0.00109 -0.00834 -0.03258 61 Ru 0.00450 -0.00975 -0.01080 62 Ru 0.00100 0.02316 1.68670 63 Ru -0.03814 0.00209 -2.30928 64 Ru 0.03012 -0.02775 0.29989 65 Ru 0.03025 0.01303 -0.33839 66 Ru 0.01709 0.06700 -0.00534 67 Ru -0.00656 0.00189 -0.00634 68 Ru -0.04552 0.00999 0.02356 69 O 0.02712 -0.03246 -0.00201 70 O -0.00499 0.01142 0.01389 71 O -0.13494 0.00663 0.08448 72 O -0.00840 0.01718 -0.01799 73 Ni -0.02439 0.01347 -0.01419 74 Ni -0.01041 0.02928 0.03411 75 H -0.01844 -0.00616 -0.00881 76 O 0.12895 0.00700 -0.04934 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O Ru Ru O O ORu O Ru RuO O O Ru 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 3.188560 0.002525 20.171654 ( 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 0.013869 0.040625 23.386853 ( 0.0000, 0.0000, 0.0000) 9 O 3.209312 -0.003508 22.676641 ( 0.0000, 0.0000, 0.0000) 10 O 1.231331 1.563938 21.407273 ( 0.0000, 0.0000, 0.0000) 11 O 5.146597 1.562523 21.420226 ( 0.0000, 0.0000, 0.0000) 12 O -0.079191 -0.055719 25.866222 ( 0.0000, 0.0000, 0.0000) 13 O 4.459841 1.572906 24.635190 ( 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 3.196465 3.101721 20.160788 ( 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 0.025012 3.137546 23.332825 ( 0.0000, 0.0000, 0.0000) 23 O 3.192976 3.101972 22.706175 ( 0.0000, 0.0000, 0.0000) 24 O 1.242006 4.661856 21.388744 ( 0.0000, 0.0000, 0.0000) 25 O 5.127916 4.667060 21.404825 ( 0.0000, 0.0000, 0.0000) 26 O 0.021799 3.054895 25.774085 ( 0.0000, 0.0000, 0.0000) 27 O 4.449001 4.658677 24.569968 ( 0.0000, 0.0000, 0.0000) 28 O 1.998867 4.664998 24.581447 ( 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 3.192829 6.219281 20.167019 ( 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 0.044357 6.209113 23.314011 ( 0.0000, 0.0000, 0.0000) 38 O 3.189203 6.214043 22.654543 ( 0.0000, 0.0000, 0.0000) 39 O 1.234270 7.781927 21.406308 ( 0.0000, 0.0000, 0.0000) 40 O 5.141118 7.786787 21.422790 ( 0.0000, 0.0000, 0.0000) 41 O 0.025527 6.164455 25.723306 ( 0.0000, 0.0000, 0.0000) 42 O 4.443076 7.694558 24.597200 ( 0.0000, 0.0000, 0.0000) 43 O 2.001672 7.709298 24.653833 ( 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 -0.007064 0.005143 21.441921 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182317 1.571200 21.444780 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.232210 -0.039976 24.682621 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.022448 1.625917 24.630900 ( 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 -0.010336 3.127385 21.412776 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.177829 4.658815 21.445848 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228424 3.120988 24.865652 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.016720 6.225446 21.439529 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180295 7.755568 21.433150 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227035 6.194032 24.921802 ( 0.0000, 0.0000, 0.0000) 69 O 3.265319 6.131405 26.596010 ( 0.0000, 0.0000, 0.0000) 70 O 3.241552 3.153544 26.556592 ( 0.0000, 0.0000, 0.0000) 71 O 3.211642 -0.038512 26.589415 ( 0.0000, 0.0000, 0.0000) 72 O 1.989496 1.553456 24.668181 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.021368 7.681928 24.583610 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.026467 4.678578 24.574430 ( 0.0000, 0.0000, 1.1000) 75 H 0.666754 -0.101413 26.517237 ( 0.0000, 0.0000, 0.0000) 76 O 2.229735 -0.074449 27.407052 ( 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 13:11:33 -2.16 +inf -537.884977 4 1 +0.0001 iter: 2 13:12:38 -2.15 -2.05 -553.913401 3 1 +0.0004 iter: 3 13:13:42 -2.43 -1.47 -536.649911 4 1 +0.0001 iter: 4 13:14:47 -3.31 -2.79 -536.600921 3 1 -0.0000 iter: 5 13:15:52 -3.89 -2.97 -536.581857 3 1 -0.0002 iter: 6 13:16:56 -4.23 -3.11 -536.577153 3 1 -0.0003 iter: 7 13:18:01 -4.58 -3.20 -536.574088 3 1 -0.0003 iter: 8 13:19:06 -4.38 -3.21 -536.599273 3 1 -0.0004 iter: 9 13:20:11 -4.75 -2.85 -536.570693 3 1 -0.0006 iter: 10 13:21:15 -5.07 -3.41 -536.570212 2 1 -0.0009 iter: 11 13:22:20 -5.15 -3.44 -536.569916 2 1 +0.0002 iter: 12 13:23:25 -5.21 -3.48 -536.569854 2 1 +0.0008 iter: 13 13:24:30 -5.19 -3.55 -536.571142 3 1 +0.0009 iter: 14 13:25:34 -5.54 -3.39 -536.569889 3 1 +0.0010 iter: 15 13:26:39 -5.58 -3.59 -536.569698 2 1 +0.0010 iter: 16 13:27:44 -5.38 -3.75 -536.569599 2 1 +0.0010 iter: 17 13:28:48 -5.64 -3.85 -536.569493 2 1 +0.0012 iter: 18 13:29:53 -6.10 -3.88 -536.569924 2 1 +0.0012 iter: 19 13:30:57 -6.18 -3.68 -536.569357 2 1 +0.0012 iter: 20 13:32:02 -6.11 -4.01 -536.569318 2 1 +0.0014 Converged after 20 iterations. Dipole moment: (-62.754065, -38.145930, -0.358233) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001136) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, 0.000008) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000009) 5 O ( 0.000000, 0.000000, -0.000011) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000042) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000009) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, -0.000012) 13 O ( 0.000000, 0.000000, -0.000026) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, 0.000005) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000006) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000036) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000004) 26 O ( 0.000000, 0.000000, -0.000407) 27 O ( 0.000000, 0.000000, 0.000020) 28 O ( 0.000000, 0.000000, 0.000017) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000004) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000005) 34 O ( 0.000000, 0.000000, 0.000008) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000080) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000005) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, -0.000033) 43 O ( 0.000000, 0.000000, -0.000045) 44 O ( 0.000000, 0.000000, 0.000021) 45 O ( 0.000000, 0.000000, 0.000041) 46 O ( 0.000000, 0.000000, 0.000034) 47 Ru ( 0.000000, 0.000000, -0.000038) 48 Ru ( 0.000000, 0.000000, 0.000123) 49 Ru ( 0.000000, 0.000000, -0.000009) 50 Ru ( 0.000000, 0.000000, -0.000051) 51 Ru ( 0.000000, 0.000000, 0.000188) 52 Ru ( 0.000000, 0.000000, 0.000139) 53 Ru ( 0.000000, 0.000000, -0.000851) 54 Ru ( 0.000000, 0.000000, -0.001461) 55 Ru ( 0.000000, 0.000000, 0.000019) 56 Ru ( 0.000000, 0.000000, 0.000128) 57 Ru ( 0.000000, 0.000000, -0.000029) 58 Ru ( 0.000000, 0.000000, 0.000024) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000029) 61 Ru ( 0.000000, 0.000000, 0.000113) 62 Ru ( 0.000000, 0.000000, -0.000013) 63 Ru ( 0.000000, 0.000000, 0.000098) 64 Ru ( 0.000000, 0.000000, -0.000004) 65 Ru ( 0.000000, 0.000000, -0.000008) 66 Ru ( 0.000000, 0.000000, -0.000198) 67 Ru ( 0.000000, 0.000000, 0.000098) 68 Ru ( 0.000000, 0.000000, 0.000128) 69 O ( 0.000000, 0.000000, 0.000044) 70 O ( 0.000000, 0.000000, 0.000022) 71 O ( 0.000000, 0.000000, 0.000493) 72 O ( 0.000000, 0.000000, -0.000034) 73 Ni ( 0.000000, 0.000000, 0.000345) 74 Ni ( 0.000000, 0.000000, 0.001010) 75 H ( 0.000000, 0.000000, -0.000002) 76 O ( 0.000000, 0.000000, 0.000752) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.217279 Potential: -564.182436 External: +0.000000 XC: -398.747807 Entropy (-ST): -0.422043 Local: +25.354668 -------------------------- Free energy: -536.780339 Extrapolated: -536.569318 Dipole-layer corrected work functions: 5.704015, 6.790864 eV Spin contamination: 0.003955 electrons Fermi level: -6.24744 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36135 0.30235 -6.36142 0.30239 0 347 -6.30278 0.25051 -6.30268 0.25039 0 348 -6.27445 0.21062 -6.27439 0.21054 0 349 -6.22172 0.12473 -6.22161 0.12456 1 346 -6.32230 0.27238 -6.32221 0.27230 1 347 -6.29769 0.24401 -6.29752 0.24380 1 348 -6.24356 0.16020 -6.24354 0.16017 1 349 -6.19047 0.08081 -6.19042 0.08075 No gap Forces in eV/Ang: 0 O -0.00775 -0.00065 -0.38226 1 O 0.02211 -0.01149 0.43435 2 O -0.46109 0.02082 -0.68927 3 O 0.46333 0.01797 -0.68697 4 O 0.01321 -0.00930 -0.00692 5 O -0.03880 0.08569 0.33219 6 O 0.01517 -0.02760 -0.06215 7 O -0.02584 -0.01568 -0.08289 8 O 0.03517 0.00689 0.01464 9 O -0.06305 0.04568 0.00784 10 O 0.04221 -0.03032 0.04421 11 O 0.00415 -0.00616 0.01623 12 O -0.02204 -0.00622 0.03891 13 O -0.00087 -0.01977 0.07670 14 O -0.00822 -0.04487 -0.34569 15 O -0.00634 0.00444 0.48974 16 O -0.45553 -0.00788 -0.69590 17 O 0.45994 -0.00591 -0.68592 18 O -0.01372 0.04473 0.04584 19 O -0.03755 -0.00821 0.36569 20 O 0.00513 -0.00631 -0.03876 21 O -0.00954 -0.01697 -0.03902 22 O -0.00948 -0.01641 -0.08147 23 O -0.05446 0.00061 0.05378 24 O 0.05425 0.01408 0.02189 25 O 0.00329 0.02296 -0.03266 26 O -0.01190 0.03513 -0.07562 27 O 0.02935 0.07785 -0.06730 28 O -0.00484 -0.02056 0.03143 29 O -0.01036 0.04628 -0.34131 30 O -0.00869 0.00086 0.49312 31 O -0.46423 -0.01349 -0.69009 32 O 0.47246 -0.01051 -0.68824 33 O 0.00373 -0.01487 0.00729 34 O -0.04905 -0.08159 0.50244 35 O -0.02084 0.03434 -0.03365 36 O 0.01961 0.02981 -0.06502 37 O -0.01607 -0.00679 0.04969 38 O 0.03448 -0.02355 0.11350 39 O 0.03683 0.04846 -0.00065 40 O 0.00093 -0.02356 -0.04472 41 O -0.03756 -0.00413 0.00189 42 O 0.00110 -0.05637 -0.03990 43 O -0.06790 0.05406 -0.02036 44 O 0.03076 0.00171 1.36509 45 O -0.00544 -0.00173 1.36934 46 O -0.00261 0.00393 1.36352 47 Ru -0.00501 -0.00114 1.74003 48 Ru -0.03353 -0.02645 -2.32156 49 Ru -0.03661 0.01614 0.40183 50 Ru 0.03149 -0.09739 -0.36158 51 Ru -0.04371 0.00513 -0.00192 52 Ru 0.01317 -0.03543 0.03713 53 Ru 0.00948 0.08241 -0.05177 54 Ru -0.00642 -0.13535 0.02414 55 Ru -0.00056 -0.01755 1.68194 56 Ru 0.01203 0.02900 -2.32442 57 Ru 0.04166 -0.00167 0.26424 58 Ru 0.03911 0.09275 -0.38498 59 Ru -0.02418 -0.19937 0.05632 60 Ru -0.00574 0.01725 0.01074 61 Ru -0.01738 -0.00348 -0.05143 62 Ru 0.00060 0.02235 1.69517 63 Ru -0.03786 -0.00143 -2.29551 64 Ru 0.03499 -0.03132 0.24135 65 Ru 0.02693 0.01585 -0.33609 66 Ru 0.00219 0.21615 0.04836 67 Ru 0.00900 0.03210 0.09387 68 Ru -0.06297 -0.02608 -0.13344 69 O -0.01411 0.02163 0.15896 70 O -0.02862 -0.03716 -0.01166 71 O -0.05338 0.00915 0.03367 72 O -0.03966 -0.03842 -0.00379 73 Ni 0.03712 -0.04078 -0.05878 74 Ni 0.01539 0.05131 0.01396 75 H -0.01967 0.01820 0.02498 76 O 0.00505 -0.01433 -0.08442 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O Ru Ru O O ORu O Ru RuO O O Ru 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 3.189956 0.001971 20.172372 ( 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 0.017062 0.037807 23.387100 ( 0.0000, 0.0000, 0.0000) 9 O 3.208514 -0.000908 22.677632 ( 0.0000, 0.0000, 0.0000) 10 O 1.233093 1.560908 21.408013 ( 0.0000, 0.0000, 0.0000) 11 O 5.146159 1.559648 21.420884 ( 0.0000, 0.0000, 0.0000) 12 O -0.077691 -0.059115 25.869369 ( 0.0000, 0.0000, 0.0000) 13 O 4.462540 1.573100 24.640666 ( 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 3.195081 3.104481 20.163748 ( 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 0.026448 3.132018 23.328827 ( 0.0000, 0.0000, 0.0000) 23 O 3.190615 3.100547 22.709167 ( 0.0000, 0.0000, 0.0000) 24 O 1.241842 4.662216 21.393592 ( 0.0000, 0.0000, 0.0000) 25 O 5.130220 4.668394 21.404712 ( 0.0000, 0.0000, 0.0000) 26 O 0.021171 3.056296 25.764135 ( 0.0000, 0.0000, 0.0000) 27 O 4.450524 4.662361 24.563802 ( 0.0000, 0.0000, 0.0000) 28 O 1.999959 4.665711 24.583012 ( 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 3.192651 6.220028 20.169645 ( 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 0.044784 6.209727 23.314295 ( 0.0000, 0.0000, 0.0000) 38 O 3.189854 6.214622 22.661995 ( 0.0000, 0.0000, 0.0000) 39 O 1.237746 7.784585 21.407532 ( 0.0000, 0.0000, 0.0000) 40 O 5.141338 7.786509 21.421503 ( 0.0000, 0.0000, 0.0000) 41 O 0.022540 6.162129 25.720840 ( 0.0000, 0.0000, 0.0000) 42 O 4.446650 7.694345 24.594596 ( 0.0000, 0.0000, 0.0000) 43 O 2.003101 7.714013 24.653404 ( 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 -0.006968 0.004127 21.440877 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182844 1.571063 21.446314 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.236471 -0.036848 24.681319 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024294 1.619258 24.629167 ( 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 -0.010458 3.122396 21.411734 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178370 4.661012 21.450241 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.229563 3.123625 24.863063 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.014453 6.230232 21.440183 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182226 7.756342 21.438774 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.228421 6.196464 24.919948 ( 0.0000, 0.0000, 0.0000) 69 O 3.262254 6.135652 26.597235 ( 0.0000, 0.0000, 0.0000) 70 O 3.240934 3.151597 26.554625 ( 0.0000, 0.0000, 0.0000) 71 O 3.214731 -0.041605 26.588260 ( 0.0000, 0.0000, 0.0000) 72 O 1.990974 1.551982 24.669255 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.025570 7.679844 24.583502 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.028227 4.677697 24.568939 ( 0.0000, 0.0000, 1.1000) 75 H 0.669105 -0.098391 26.520373 ( 0.0000, 0.0000, 0.0000) 76 O 2.226075 -0.074725 27.396689 ( 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 13:34:22 -2.53 +inf -536.618415 3 1 +0.0020 iter: 2 13:35:27 -3.24 -2.76 -536.935551 3 1 +0.0013 iter: 3 13:36:31 -3.66 -2.32 -536.578168 3 1 +0.0023 iter: 4 13:37:36 -4.32 -3.33 -536.577236 3 1 +0.0028 iter: 5 13:38:41 -4.55 -3.40 -536.575922 2 1 +0.0013 iter: 6 13:39:46 -4.77 -3.52 -536.575354 2 1 +0.0004 iter: 7 13:40:50 -5.09 -3.61 -536.575395 2 1 +0.0005 iter: 8 13:41:55 -5.70 -3.54 -536.575298 2 1 +0.0003 iter: 9 13:43:00 -5.89 -3.64 -536.575134 2 1 +0.0007 iter: 10 13:44:04 -5.73 -3.71 -536.575060 2 1 -0.0009 iter: 11 13:45:09 -5.63 -3.77 -536.575102 2 1 -0.0006 iter: 12 13:46:14 -6.13 -3.69 -536.575130 2 1 -0.0019 iter: 13 13:47:18 -5.92 -3.74 -536.574881 2 1 -0.0011 iter: 14 13:48:23 -5.76 -3.90 -536.574814 2 1 -0.0023 iter: 15 13:49:28 -5.96 -3.98 -536.574758 2 1 -0.0007 iter: 16 13:50:32 -6.28 -4.01 -536.574957 2 1 -0.0017 Converged after 16 iterations. Dipole moment: (-63.230453, -37.742530, -0.362332) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000985) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000007) 1 O ( 0.000000, 0.000000, -0.000025) 2 O ( 0.000000, 0.000000, -0.000003) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, 0.000011) 5 O ( 0.000000, 0.000000, -0.000011) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, 0.000046) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000010) 11 O ( 0.000000, 0.000000, 0.000007) 12 O ( 0.000000, 0.000000, -0.000013) 13 O ( 0.000000, 0.000000, -0.000031) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, -0.000024) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, -0.000002) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000038) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000005) 26 O ( 0.000000, 0.000000, -0.000450) 27 O ( 0.000000, 0.000000, 0.000021) 28 O ( 0.000000, 0.000000, 0.000018) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000028) 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, 0.000009) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000088) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, 0.000005) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000038) 43 O ( 0.000000, 0.000000, -0.000051) 44 O ( 0.000000, 0.000000, -0.000088) 45 O ( 0.000000, 0.000000, -0.000110) 46 O ( 0.000000, 0.000000, -0.000085) 47 Ru ( 0.000000, 0.000000, -0.000066) 48 Ru ( 0.000000, 0.000000, -0.000404) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, -0.000067) 51 Ru ( 0.000000, 0.000000, 0.000214) 52 Ru ( 0.000000, 0.000000, 0.000165) 53 Ru ( 0.000000, 0.000000, -0.000967) 54 Ru ( 0.000000, 0.000000, -0.001606) 55 Ru ( 0.000000, 0.000000, 0.000031) 56 Ru ( 0.000000, 0.000000, -0.000485) 57 Ru ( 0.000000, 0.000000, -0.000009) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000050) 61 Ru ( 0.000000, 0.000000, 0.000133) 62 Ru ( 0.000000, 0.000000, -0.000017) 63 Ru ( 0.000000, 0.000000, -0.000215) 64 Ru ( 0.000000, 0.000000, 0.000017) 65 Ru ( 0.000000, 0.000000, -0.000021) 66 Ru ( 0.000000, 0.000000, -0.000222) 67 Ru ( 0.000000, 0.000000, 0.000121) 68 Ru ( 0.000000, 0.000000, 0.000160) 69 O ( 0.000000, 0.000000, 0.000060) 70 O ( 0.000000, 0.000000, 0.000031) 71 O ( 0.000000, 0.000000, 0.000536) 72 O ( 0.000000, 0.000000, -0.000040) 73 Ni ( 0.000000, 0.000000, 0.000419) 74 Ni ( 0.000000, 0.000000, 0.001117) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000816) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.402059 Potential: -564.325938 External: +0.000000 XC: -398.784126 Entropy (-ST): -0.421088 Local: +25.343592 -------------------------- Free energy: -536.785501 Extrapolated: -536.574957 Dipole-layer corrected work functions: 5.701870, 6.801155 eV Spin contamination: 0.005166 electrons Fermi level: -6.25151 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36370 0.30137 -6.36387 0.30147 0 347 -6.30812 0.25208 -6.30844 0.25247 0 348 -6.27836 0.21037 -6.27841 0.21044 0 349 -6.22384 0.12169 -6.22371 0.12149 1 346 -6.32688 0.27289 -6.32706 0.27306 1 347 -6.30203 0.24436 -6.30211 0.24447 1 348 -6.24841 0.16149 -6.24846 0.16157 1 349 -6.19457 0.08084 -6.19471 0.08102 No gap Forces in eV/Ang: 0 O -0.00688 -0.00273 -0.38042 1 O 0.02164 -0.01153 0.44195 2 O -0.45886 0.02074 -0.68715 3 O 0.46079 0.01785 -0.68481 4 O 0.00348 0.00246 0.00175 5 O -0.03675 0.08461 0.31648 6 O 0.01175 -0.01844 -0.04949 7 O -0.02216 -0.01280 -0.07272 8 O -0.03223 -0.00060 -0.00897 9 O -0.00712 0.00781 0.01442 10 O -0.00203 -0.00386 0.00607 11 O -0.00615 0.00608 0.00891 12 O -0.01526 -0.02853 -0.00101 13 O -0.01085 -0.00431 0.00031 14 O -0.00813 -0.04350 -0.33951 15 O -0.00543 0.00454 0.48962 16 O -0.45334 -0.00796 -0.69291 17 O 0.45752 -0.00598 -0.68336 18 O 0.00984 0.00709 0.01651 19 O -0.03583 -0.02490 0.36413 20 O 0.00486 -0.00813 -0.03690 21 O -0.01248 -0.01442 -0.03676 22 O -0.02668 -0.03094 -0.03497 23 O 0.00194 0.01439 0.01522 24 O 0.00604 0.00694 -0.01043 25 O -0.00232 -0.00027 -0.01201 26 O -0.01667 -0.01986 0.00562 27 O -0.00018 -0.00599 -0.00606 28 O 0.00378 0.00511 0.02080 29 O -0.00988 0.04689 -0.33874 30 O -0.00797 0.00135 0.50027 31 O -0.46202 -0.01355 -0.68830 32 O 0.47022 -0.01074 -0.68640 33 O -0.00369 -0.00286 0.00912 34 O -0.02774 -0.06827 0.51620 35 O -0.02176 0.03075 -0.03514 36 O 0.01805 0.02806 -0.06058 37 O -0.01665 0.02072 -0.00129 38 O 0.00274 0.00061 0.00333 39 O -0.00692 0.00937 -0.00044 40 O 0.00004 0.00800 0.00431 41 O -0.03804 -0.03787 0.02096 42 O -0.00041 0.00578 -0.02425 43 O 0.00620 -0.01427 -0.01230 44 O 0.03096 0.00117 1.37219 45 O -0.00478 -0.00098 1.37643 46 O -0.00240 0.00265 1.37295 47 Ru -0.00484 -0.00177 1.73760 48 Ru -0.03457 -0.02780 -2.30193 49 Ru -0.03949 0.01101 0.43111 50 Ru 0.03254 -0.09501 -0.36447 51 Ru -0.03160 0.00133 0.01603 52 Ru 0.02944 0.01748 -0.01913 53 Ru 0.04278 -0.00477 -0.02532 54 Ru -0.02486 -0.01304 0.03450 55 Ru -0.00049 -0.01731 1.67685 56 Ru 0.01140 0.02745 -2.30640 57 Ru 0.04164 0.00249 0.32610 58 Ru 0.04135 0.09220 -0.37277 59 Ru -0.01164 -0.02479 0.00523 60 Ru 0.01453 -0.00073 -0.00353 61 Ru 0.02726 -0.00572 0.01416 62 Ru 0.00076 0.02299 1.69200 63 Ru -0.03887 0.00156 -2.27869 64 Ru 0.03037 -0.02777 0.30087 65 Ru 0.03196 0.01544 -0.33969 66 Ru 0.01693 0.04615 0.01661 67 Ru 0.00587 -0.02094 0.02886 68 Ru -0.04494 -0.01421 0.06043 69 O 0.01466 -0.00520 -0.00951 70 O -0.00710 0.00021 -0.01664 71 O -0.01699 -0.00312 0.03172 72 O -0.00836 0.00641 -0.00799 73 Ni -0.01990 -0.00507 -0.02961 74 Ni -0.00735 0.02405 0.02396 75 H -0.01204 0.01194 0.01642 76 O 0.06893 -0.01783 0.00469 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O Ru Ru O O ORu O Ru RuO O O Ru 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 3.190074 0.001949 20.172438 ( 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 0.016845 0.037645 23.387010 ( 0.0000, 0.0000, 0.0000) 9 O 3.208323 -0.000612 22.677928 ( 0.0000, 0.0000, 0.0000) 10 O 1.233213 1.560606 21.408202 ( 0.0000, 0.0000, 0.0000) 11 O 5.145985 1.559541 21.421090 ( 0.0000, 0.0000, 0.0000) 12 O -0.077906 -0.059812 25.869505 ( 0.0000, 0.0000, 0.0000) 13 O 4.462611 1.573018 24.641104 ( 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 3.195134 3.104758 20.164170 ( 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 0.026157 3.131266 23.328097 ( 0.0000, 0.0000, 0.0000) 23 O 3.190455 3.100626 22.709643 ( 0.0000, 0.0000, 0.0000) 24 O 1.241795 4.662350 21.393783 ( 0.0000, 0.0000, 0.0000) 25 O 5.130419 4.668519 21.404542 ( 0.0000, 0.0000, 0.0000) 26 O 0.020861 3.056164 25.763548 ( 0.0000, 0.0000, 0.0000) 27 O 4.450651 4.662489 24.563346 ( 0.0000, 0.0000, 0.0000) 28 O 2.000045 4.665743 24.583408 ( 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 3.192603 6.220058 20.169946 ( 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 0.044554 6.209844 23.314262 ( 0.0000, 0.0000, 0.0000) 38 O 3.189949 6.214659 22.662606 ( 0.0000, 0.0000, 0.0000) 39 O 1.237918 7.784994 21.407578 ( 0.0000, 0.0000, 0.0000) 40 O 5.141301 7.786607 21.421450 ( 0.0000, 0.0000, 0.0000) 41 O 0.021822 6.161719 25.720984 ( 0.0000, 0.0000, 0.0000) 42 O 4.446842 7.694364 24.594173 ( 0.0000, 0.0000, 0.0000) 43 O 2.003232 7.714110 24.653316 ( 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 -0.007358 0.004125 21.440971 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183242 1.571351 21.446213 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.237205 -0.036874 24.681035 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024023 1.618895 24.629443 ( 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 -0.010618 3.122042 21.411648 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178526 4.661123 21.450557 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.229918 3.123636 24.863025 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.014151 6.230873 21.440428 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182377 7.756082 21.439375 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.228111 6.196355 24.920640 ( 0.0000, 0.0000, 0.0000) 69 O 3.262314 6.135809 26.597206 ( 0.0000, 0.0000, 0.0000) 70 O 3.240792 3.151476 26.554252 ( 0.0000, 0.0000, 0.0000) 71 O 3.214790 -0.041843 26.588437 ( 0.0000, 0.0000, 0.0000) 72 O 1.990948 1.551965 24.669246 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.025597 7.679695 24.583393 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.028176 4.677847 24.568850 ( 0.0000, 0.0000, 1.1000) 75 H 0.669104 -0.098069 26.520827 ( 0.0000, 0.0000, 0.0000) 76 O 2.226614 -0.075006 27.396418 ( 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 13:52:53 -2.73 +inf -546.620892 3 1 -0.0015 iter: 2 13:53:58 -1.21 -1.58 -687.704466 31 1 -0.0004 iter: 3 13:55:03 -1.68 -1.10 -540.931890 35 1 +0.0008 iter: 4 13:56:08 -2.15 -1.81 -537.312180 4 1 +0.0005 iter: 5 13:57:12 -2.21 -2.25 -536.895272 4 1 -0.0004 iter: 6 13:58:17 -3.04 -2.36 -536.638115 3 1 -0.0005 iter: 7 13:59:22 -3.60 -2.74 -536.616737 3 1 -0.0010 iter: 8 14:00:26 -3.80 -2.84 -536.586753 3 1 -0.0015 iter: 9 14:01:30 -3.99 -3.18 -536.584235 3 1 -0.0010 iter: 10 14:02:35 -4.49 -3.16 -536.582034 3 1 -0.0009 iter: 11 14:03:40 -4.58 -3.25 -536.579019 3 1 -0.0014 iter: 12 14:04:44 -4.68 -3.37 -536.577499 2 1 -0.0007 iter: 13 14:05:53 -4.96 -3.52 -536.577050 2 1 +0.0002 iter: 14 14:06:59 -5.08 -3.59 -536.578359 3 1 +0.0002 iter: 15 14:08:03 -5.55 -3.38 -536.576609 3 1 +0.0002 iter: 16 14:09:08 -5.62 -3.66 -536.576209 2 1 +0.0002 iter: 17 14:10:13 -5.56 -3.75 -536.575943 2 1 +0.0002 iter: 18 14:11:18 -5.78 -3.80 -536.575758 2 1 +0.0002 iter: 19 14:12:23 -6.38 -3.84 -536.575810 2 1 +0.0002 iter: 20 14:13:27 -6.32 -3.80 -536.575483 2 1 +0.0002 iter: 21 14:14:32 -6.27 -3.93 -536.575286 2 1 +0.0002 iter: 22 14:15:37 -6.29 -4.02 -536.575133 2 1 +0.0001 Converged after 22 iterations. Dipole moment: (-63.104806, -37.653952, -0.358516) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000135) 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, 0.000003) 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, 0.000008) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000007) 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, 0.000000) 18 O ( 0.000000, 0.000000, 0.000003) 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, -0.000011) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000126) 27 O ( 0.000000, 0.000000, 0.000008) 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, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000023) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000026) 42 O ( 0.000000, 0.000000, -0.000008) 43 O ( 0.000000, 0.000000, -0.000010) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000008) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000015) 48 Ru ( 0.000000, 0.000000, -0.000014) 49 Ru ( 0.000000, 0.000000, -0.000011) 50 Ru ( 0.000000, 0.000000, -0.000014) 51 Ru ( 0.000000, 0.000000, 0.000088) 52 Ru ( 0.000000, 0.000000, 0.000066) 53 Ru ( 0.000000, 0.000000, -0.000204) 54 Ru ( 0.000000, 0.000000, -0.000458) 55 Ru ( 0.000000, 0.000000, 0.000012) 56 Ru ( 0.000000, 0.000000, -0.000053) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000024) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, 0.000045) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000060) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000088) 67 Ru ( 0.000000, 0.000000, 0.000049) 68 Ru ( 0.000000, 0.000000, 0.000033) 69 O ( 0.000000, 0.000000, 0.000014) 70 O ( 0.000000, 0.000000, 0.000013) 71 O ( 0.000000, 0.000000, 0.000098) 72 O ( 0.000000, 0.000000, -0.000008) 73 Ni ( 0.000000, 0.000000, 0.000100) 74 Ni ( 0.000000, 0.000000, 0.000341) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000148) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.438034 Potential: -564.371514 External: +0.000000 XC: -398.776492 Entropy (-ST): -0.421227 Local: +25.345453 -------------------------- Free energy: -536.785746 Extrapolated: -536.575133 Dipole-layer corrected work functions: 5.704471, 6.792177 eV Spin contamination: 0.001300 electrons Fermi level: -6.24832 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36238 0.30243 -6.36241 0.30245 0 347 -6.30229 0.24879 -6.30229 0.24880 0 348 -6.27591 0.21151 -6.27590 0.21150 0 349 -6.22453 0.12774 -6.22449 0.12768 1 346 -6.32304 0.27224 -6.32304 0.27224 1 347 -6.29861 0.24405 -6.29860 0.24404 1 348 -6.24284 0.15753 -6.24284 0.15754 1 349 -6.19100 0.08037 -6.19100 0.08037 No gap Forces in eV/Ang: 0 O -0.00598 -0.00362 -0.38556 1 O 0.02185 -0.01075 0.43198 2 O -0.46923 0.02093 -0.67896 3 O 0.47096 0.01819 -0.67646 4 O 0.00265 0.00202 -0.00077 5 O -0.04013 0.08572 0.31671 6 O 0.00935 -0.01974 -0.05463 7 O -0.01995 -0.01315 -0.07759 8 O -0.02447 -0.00329 0.00472 9 O -0.00051 0.00554 0.00238 10 O -0.00444 0.00298 0.00848 11 O -0.00324 0.01108 0.00801 12 O 0.00856 -0.00255 0.01105 13 O -0.01351 -0.00687 0.00881 14 O -0.00821 -0.04393 -0.34564 15 O -0.00539 0.00417 0.48221 16 O -0.46356 -0.00795 -0.68521 17 O 0.46779 -0.00603 -0.67549 18 O 0.00879 0.00665 0.00410 19 O -0.03630 -0.02541 0.36045 20 O 0.00238 -0.00783 -0.04100 21 O -0.00938 -0.01466 -0.04110 22 O -0.02086 -0.00307 -0.00810 23 O -0.00086 0.01662 0.01160 24 O 0.00359 0.00605 -0.00804 25 O -0.00066 0.00251 -0.00884 26 O -0.01251 0.00373 0.00940 27 O -0.00755 0.00013 0.01119 28 O -0.00045 0.00386 0.02437 29 O -0.01060 0.04779 -0.34382 30 O -0.00796 0.00093 0.49204 31 O -0.47274 -0.01369 -0.68001 32 O 0.48084 -0.01115 -0.67809 33 O -0.00082 -0.00634 -0.00353 34 O -0.03015 -0.06680 0.51154 35 O -0.02362 0.03171 -0.03901 36 O 0.02030 0.02864 -0.06594 37 O -0.02037 0.00879 0.00603 38 O 0.00241 -0.00643 0.00500 39 O -0.01080 0.00446 -0.00086 40 O -0.00144 0.00096 0.00004 41 O -0.02473 -0.02218 0.00582 42 O -0.01328 -0.00204 -0.00760 43 O -0.00793 -0.01445 -0.00140 44 O 0.03143 0.00146 1.35762 45 O -0.00497 -0.00120 1.36155 46 O -0.00275 0.00236 1.35857 47 Ru -0.00495 -0.00178 1.75671 48 Ru -0.03370 -0.02766 -2.32994 49 Ru -0.03753 0.01019 0.41711 50 Ru 0.03287 -0.09268 -0.37650 51 Ru -0.01028 0.00827 0.00630 52 Ru 0.00247 -0.01369 -0.00850 53 Ru -0.01721 0.01375 -0.02955 54 Ru -0.00569 -0.04448 0.00091 55 Ru -0.00039 -0.01753 1.69687 56 Ru 0.01143 0.02812 -2.33483 57 Ru 0.04009 0.00425 0.30634 58 Ru 0.04045 0.09195 -0.38457 59 Ru -0.00126 -0.04142 0.01173 60 Ru 0.00663 0.00418 -0.01028 61 Ru 0.00362 0.00100 -0.03509 62 Ru 0.00072 0.02344 1.71126 63 Ru -0.03791 0.00096 -2.30696 64 Ru 0.03074 -0.02769 0.28251 65 Ru 0.03097 0.01249 -0.34754 66 Ru 0.00889 0.04941 0.00714 67 Ru -0.00488 0.00978 0.01220 68 Ru -0.03396 -0.00431 -0.02120 69 O 0.01599 -0.01201 0.04671 70 O -0.00800 0.00023 0.01716 71 O -0.00506 0.00584 -0.01263 72 O -0.00934 -0.00008 -0.00473 73 Ni -0.01167 0.00274 -0.02743 74 Ni -0.00520 0.00972 0.01241 75 H -0.02670 0.00357 0.00042 76 O -0.00389 -0.01642 0.00785 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru HNi O O O O Ru Ru O O ORu O Ru RuO O O Ru 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 3.190193 0.001900 20.172397 ( 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 0.016112 0.037600 23.387027 ( 0.0000, 0.0000, 0.0000) 9 O 3.208096 -0.000161 22.678269 ( 0.0000, 0.0000, 0.0000) 10 O 1.233391 1.560343 21.408681 ( 0.0000, 0.0000, 0.0000) 11 O 5.145650 1.559705 21.421529 ( 0.0000, 0.0000, 0.0000) 12 O -0.078041 -0.060684 25.869804 ( 0.0000, 0.0000, 0.0000) 13 O 4.462554 1.572788 24.641732 ( 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 3.195397 3.105117 20.164559 ( 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 0.025423 3.130609 23.327421 ( 0.0000, 0.0000, 0.0000) 23 O 3.190250 3.101011 22.710364 ( 0.0000, 0.0000, 0.0000) 24 O 1.241607 4.662610 21.393790 ( 0.0000, 0.0000, 0.0000) 25 O 5.130790 4.668746 21.404182 ( 0.0000, 0.0000, 0.0000) 26 O 0.020247 3.056231 25.763302 ( 0.0000, 0.0000, 0.0000) 27 O 4.450697 4.662577 24.563262 ( 0.0000, 0.0000, 0.0000) 28 O 2.000018 4.665697 24.584294 ( 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 3.192571 6.219987 20.170052 ( 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 0.043873 6.209709 23.314300 ( 0.0000, 0.0000, 0.0000) 38 O 3.190060 6.214462 22.663295 ( 0.0000, 0.0000, 0.0000) 39 O 1.237930 7.785673 21.407558 ( 0.0000, 0.0000, 0.0000) 40 O 5.141112 7.786686 21.421389 ( 0.0000, 0.0000, 0.0000) 41 O 0.020670 6.161483 25.721177 ( 0.0000, 0.0000, 0.0000) 42 O 4.446494 7.694243 24.593694 ( 0.0000, 0.0000, 0.0000) 43 O 2.002925 7.714024 24.653285 ( 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 -0.007918 0.004357 21.441109 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183639 1.571415 21.446002 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.237223 -0.036861 24.680324 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.023600 1.617963 24.629601 ( 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 -0.010778 3.121179 21.411685 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178653 4.661231 21.450664 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230143 3.123520 24.862372 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.013789 6.232192 21.440747 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182315 7.756009 21.439919 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227386 6.196022 24.921086 ( 0.0000, 0.0000, 0.0000) 69 O 3.262769 6.135597 26.597926 ( 0.0000, 0.0000, 0.0000) 70 O 3.240486 3.151373 26.554076 ( 0.0000, 0.0000, 0.0000) 71 O 3.214479 -0.041899 26.588335 ( 0.0000, 0.0000, 0.0000) 72 O 1.990711 1.551916 24.669175 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.025446 7.679708 24.583256 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.027919 4.678019 24.568996 ( 0.0000, 0.0000, 1.1000) 75 H 0.668538 -0.097782 26.521213 ( 0.0000, 0.0000, 0.0000) 76 O 2.227166 -0.075569 27.396619 ( 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 14:17:57 -2.86 +inf -541.876570 3 1 -0.0001 iter: 2 14:19:01 -1.67 -1.74 -604.282814 36 1 -0.0002 iter: 3 14:20:06 -1.85 -1.29 -537.157839 37 1 -0.0001 iter: 4 14:21:10 -2.97 -2.24 -536.721908 3 1 +0.0000 iter: 5 14:22:15 -3.61 -2.54 -536.638083 3 1 +0.0000 iter: 6 14:23:20 -3.77 -2.75 -536.593924 3 1 +0.0000 iter: 7 14:24:24 -3.80 -3.10 -536.587450 3 1 +0.0000 iter: 8 14:25:29 -4.43 -3.12 -536.611836 3 1 +0.0000 iter: 9 14:26:33 -4.39 -2.82 -536.579587 3 1 +0.0000 iter: 10 14:27:38 -4.74 -3.36 -536.577354 3 1 +0.0000 iter: 11 14:28:42 -5.12 -3.57 -536.577051 2 1 -0.0000 iter: 12 14:29:46 -5.29 -3.65 -536.577071 3 1 +0.0001 iter: 13 14:30:51 -5.80 -3.61 -536.577161 3 1 +0.0003 iter: 14 14:31:55 -5.67 -3.65 -536.576534 2 1 +0.0002 iter: 15 14:33:00 -5.53 -3.85 -536.576309 2 1 +0.0003 iter: 16 14:34:04 -5.79 -3.91 -536.576097 2 1 +0.0000 iter: 17 14:35:09 -6.30 -3.92 -536.576521 2 1 +0.0002 iter: 18 14:36:13 -6.36 -3.71 -536.575901 2 1 -0.0000 iter: 19 14:37:18 -6.50 -4.00 -536.575756 2 1 +0.0001 Converged after 19 iterations. Dipole moment: (-62.856990, -37.574314, -0.359550) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000134) 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, -0.000004) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000015) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000008) 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, 0.000000) 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, -0.000012) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000138) 27 O ( 0.000000, 0.000000, 0.000007) 28 O ( 0.000000, 0.000000, 0.000006) 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, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000026) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000010) 43 O ( 0.000000, 0.000000, -0.000013) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, -0.000017) 48 Ru ( 0.000000, 0.000000, -0.000012) 49 Ru ( 0.000000, 0.000000, -0.000007) 50 Ru ( 0.000000, 0.000000, -0.000020) 51 Ru ( 0.000000, 0.000000, 0.000082) 52 Ru ( 0.000000, 0.000000, 0.000045) 53 Ru ( 0.000000, 0.000000, -0.000261) 54 Ru ( 0.000000, 0.000000, -0.000486) 55 Ru ( 0.000000, 0.000000, 0.000014) 56 Ru ( 0.000000, 0.000000, -0.000048) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000008) 61 Ru ( 0.000000, 0.000000, 0.000038) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000060) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000067) 67 Ru ( 0.000000, 0.000000, 0.000032) 68 Ru ( 0.000000, 0.000000, 0.000041) 69 O ( 0.000000, 0.000000, 0.000014) 70 O ( 0.000000, 0.000000, 0.000008) 71 O ( 0.000000, 0.000000, 0.000135) 72 O ( 0.000000, 0.000000, -0.000011) 73 Ni ( 0.000000, 0.000000, 0.000123) 74 Ni ( 0.000000, 0.000000, 0.000332) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000206) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.897556 Potential: -564.806947 External: +0.000000 XC: -398.808438 Entropy (-ST): -0.420532 Local: +25.352338 -------------------------- Free energy: -536.786022 Extrapolated: -536.575756 Dipole-layer corrected work functions: 5.703524, 6.794368 eV Spin contamination: 0.001375 electrons Fermi level: -6.24895 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36220 0.30198 -6.36223 0.30200 0 347 -6.30456 0.25085 -6.30457 0.25086 0 348 -6.27580 0.21037 -6.27579 0.21037 0 349 -6.22301 0.12438 -6.22297 0.12431 1 346 -6.32422 0.27280 -6.32421 0.27279 1 347 -6.29940 0.24428 -6.29938 0.24426 1 348 -6.24481 0.15977 -6.24481 0.15977 1 349 -6.19185 0.08066 -6.19185 0.08065 No gap Forces in eV/Ang: 0 O -0.00609 -0.00349 -0.38096 1 O 0.02244 -0.01083 0.44085 2 O -0.46450 0.02076 -0.68537 3 O 0.46614 0.01784 -0.68296 4 O 0.00199 0.00499 0.00428 5 O -0.04110 0.08823 0.31879 6 O 0.00850 -0.01906 -0.05240 7 O -0.01899 -0.01220 -0.07479 8 O -0.02451 0.00065 0.00722 9 O -0.01082 0.00028 0.00301 10 O -0.00923 0.00417 0.00428 11 O -0.00295 0.01009 0.00349 12 O 0.00207 0.00269 0.00378 13 O -0.01388 -0.01039 0.00173 14 O -0.00826 -0.04307 -0.34002 15 O -0.00535 0.00408 0.49038 16 O -0.45894 -0.00795 -0.69113 17 O 0.46309 -0.00607 -0.68163 18 O 0.00817 0.00384 0.00162 19 O -0.03548 -0.02876 0.36078 20 O 0.00156 -0.00780 -0.03915 21 O -0.00817 -0.01506 -0.03862 22 O -0.01693 -0.00774 -0.00067 23 O -0.00078 0.01689 0.00774 24 O 0.00938 0.00558 -0.00701 25 O -0.00676 0.00172 -0.00856 26 O -0.01135 -0.00636 -0.00420 27 O -0.00640 0.00030 0.00850 28 O -0.01068 0.01366 0.01442 29 O -0.01070 0.04762 -0.33877 30 O -0.00787 0.00103 0.50037 31 O -0.46771 -0.01357 -0.68634 32 O 0.47589 -0.01075 -0.68464 33 O -0.00132 -0.00609 0.00322 34 O -0.02986 -0.06146 0.51509 35 O -0.02437 0.03114 -0.03661 36 O 0.02139 0.02823 -0.06332 37 O -0.01551 0.02870 0.01110 38 O -0.00200 -0.00469 -0.00706 39 O -0.00989 0.00111 0.00143 40 O -0.00381 0.00404 -0.00040 41 O -0.02049 -0.02239 0.00713 42 O -0.01302 -0.00246 -0.00927 43 O -0.01829 -0.02270 -0.00584 44 O 0.03095 0.00141 1.36624 45 O -0.00461 -0.00108 1.37014 46 O -0.00240 0.00207 1.36734 47 Ru -0.00496 -0.00179 1.73856 48 Ru -0.03436 -0.02789 -2.31328 49 Ru -0.03863 0.00966 0.42815 50 Ru 0.03302 -0.09378 -0.36576 51 Ru 0.00367 0.00573 0.00337 52 Ru -0.01155 -0.00583 0.00747 53 Ru -0.00559 0.01532 -0.00786 54 Ru 0.00123 -0.00823 0.00403 55 Ru -0.00049 -0.01724 1.67909 56 Ru 0.01152 0.02806 -2.31827 57 Ru 0.04029 0.00624 0.31574 58 Ru 0.03980 0.09244 -0.37210 59 Ru 0.00631 -0.00443 0.01181 60 Ru 0.00375 0.00592 -0.00174 61 Ru -0.00632 -0.00235 0.01065 62 Ru 0.00076 0.02318 1.69332 63 Ru -0.03855 0.00130 -2.29104 64 Ru 0.03120 -0.02798 0.29251 65 Ru 0.03086 0.01232 -0.33606 66 Ru 0.00167 0.00513 -0.00017 67 Ru -0.00301 0.00712 0.01110 68 Ru -0.02394 0.00349 0.00257 69 O 0.01701 -0.00742 0.02618 70 O -0.00964 -0.00382 -0.00380 71 O -0.00880 0.00540 -0.00541 72 O -0.01092 -0.00428 -0.01138 73 Ni -0.01608 -0.01409 -0.02093 74 Ni -0.00561 0.00402 0.00894 75 H -0.01967 -0.00094 0.00717 76 O 0.01352 -0.01552 0.00600 Writing to Ni-AC-OH5-OO6-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.971 1.971 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 224.569 224.569 0.8% | Hamiltonian: 9.583 0.006 0.0% | Atomic: 0.008 0.008 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.009 0.009 0.0% | Communicate: 4.430 4.430 0.0% | Hartree integrate/restrict: 0.104 0.104 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.432 0.856 0.0% | Communicate bwd 0: 0.295 0.295 0.0% | Communicate bwd 1: 0.340 0.340 0.0% | Communicate fwd 0: 0.263 0.263 0.0% | Communicate fwd 1: 0.331 0.331 0.0% | fft: 0.155 0.155 0.0% | fft2: 0.192 0.192 0.0% | XC 3D grid: 2.587 2.587 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 13.280 1.192 0.0% | LCAO eigensolver: 2.775 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.670 1.670 0.0% | Orbital Layouts: 1.089 1.089 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.011 0.011 0.0% | LCAO to grid: 7.922 7.922 0.0% | Set positions (LCAO WFS): 1.392 1.018 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.139 0.139 0.0% | mktci: 0.229 0.229 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 27283.278 4.678 0.0% | Davidson: 26858.091 4513.635 16.0% |-----| Apply hamiltonian: 689.630 689.630 2.4% || Subspace diag: 3912.419 0.263 0.0% | calc_h_matrix: 1551.455 1063.195 3.8% |-| Apply hamiltonian: 488.260 488.260 1.7% || diagonalize: 285.937 285.937 1.0% | rotate_psi: 2074.763 2074.763 7.4% |--| calc. matrices: 11195.763 8139.379 28.8% |-----------| Apply hamiltonian: 3056.384 3056.384 10.8% |---| diagonalize: 2415.757 2415.757 8.6% |--| rotate_psi: 4130.887 4130.887 14.6% |-----| Density: 57.748 0.013 0.0% | Atomic density matrices: 8.469 8.469 0.0% | Mix: 3.494 3.494 0.0% | Multipole moments: 0.739 0.739 0.0% | Pseudo density: 45.032 45.017 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 273.227 0.166 0.0% | Atomic: 0.230 0.226 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.258 0.258 0.0% | Communicate: 127.059 127.059 0.5% | Hartree integrate/restrict: 3.086 3.086 0.0% | Poisson: 69.247 24.521 0.1% | Communicate bwd 0: 8.339 8.339 0.0% | Communicate bwd 1: 9.481 9.481 0.0% | Communicate fwd 0: 7.483 7.483 0.0% | Communicate fwd 1: 9.339 9.339 0.0% | fft: 4.661 4.661 0.0% | fft2: 5.424 5.424 0.0% | XC 3D grid: 72.943 72.943 0.3% | vbar: 0.239 0.239 0.0% | Orthonormalize: 89.533 0.020 0.0% | calc_s_matrix: 15.951 15.951 0.1% | inverse-cholesky: 39.363 39.363 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 34.197 34.197 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 686.946 686.946 2.4% || ------------------------------------------------------------------- Total: 28219.648 100.0% Memory usage: 472.71 MiB Date: Fri Sep 16 14:37:37 2022