___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node495.cluster Date: Fri Sep 23 00:34:19 2022 Arch: x86_64 Pid: 42024 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -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: 95.43 MiB Calculator: 445.34 MiB Density: 13.38 MiB Arrays: 4.20 MiB Localized functions: 8.01 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 428.31 MiB Arrays psit_nG: 298.12 MiB Eigensolver: 127.99 MiB Projections: 1.08 MiB Projectors: 1.12 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 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 H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193423 0.003978 20.169026 ( 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 0.021922 -0.029267 23.325112 ( 0.0000, 0.0000, 0.0000) 9 O 3.185817 -0.006075 22.677148 ( 0.0000, 0.0000, 0.0000) 10 O 1.236330 1.551111 21.412277 ( 0.0000, 0.0000, 0.0000) 11 O 5.148968 1.548783 21.420708 ( 0.0000, 0.0000, 0.0000) 12 O -0.001565 0.018752 25.760262 ( 0.0000, 0.0000, 0.0000) 13 O 4.439746 1.529553 24.589855 ( 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 3.194257 3.107193 20.173110 ( 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 0.009481 3.069824 23.415854 ( 0.0000, 0.0000, 0.0000) 23 O 3.186945 3.062183 22.743541 ( 0.0000, 0.0000, 0.0000) 24 O 1.244589 4.643420 21.423249 ( 0.0000, 0.0000, 0.0000) 25 O 5.141374 4.644032 21.428505 ( 0.0000, 0.0000, 0.0000) 26 O -0.170629 3.135630 25.894724 ( 0.0000, 0.0000, 0.0000) 27 O 4.426867 4.759829 24.561840 ( 0.0000, 0.0000, 0.0000) 28 O 1.977670 4.730241 24.619744 ( 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 3.194745 6.203657 20.171222 ( 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 0.028501 6.234506 23.307139 ( 0.0000, 0.0000, 0.0000) 38 O 3.185782 6.217192 22.671305 ( 0.0000, 0.0000, 0.0000) 39 O 1.245077 7.769684 21.384262 ( 0.0000, 0.0000, 0.0000) 40 O 5.136554 7.765678 21.395806 ( 0.0000, 0.0000, 0.0000) 41 O 0.011604 6.266135 25.726941 ( 0.0000, 0.0000, 0.0000) 42 O 4.433884 7.794916 24.559825 ( 0.0000, 0.0000, 0.0000) 43 O 1.985976 7.794232 24.569960 ( 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 -0.006144 -0.011005 21.406512 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194271 1.547660 21.448347 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211639 0.024737 24.853621 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017182 1.466591 24.620973 ( 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 -0.004364 3.104671 21.450003 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190420 4.669043 21.455182 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207476 3.215907 24.767402 ( 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 -0.007504 6.202015 21.439512 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185647 7.766293 21.439655 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208831 6.290952 24.902552 ( 0.0000, 0.0000, 0.0000) 69 O 3.216855 6.271924 26.585208 ( 0.0000, 0.0000, 0.0000) 70 O 3.315043 3.042222 26.453851 ( 0.0000, 0.0000, 0.0000) 71 O 3.213881 -0.040504 26.543981 ( 0.0000, 0.0000, 0.0000) 72 O 1.969378 1.558937 24.655739 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011220 7.751689 24.569708 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011786 4.752929 24.590864 ( 0.0000, 0.0000, 1.1000) 75 O 0.456694 3.084011 27.178578 ( 0.0000, 0.0000, 0.0000) 76 H -0.267500 3.429860 27.743216 ( 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 00:35:35 +0.75 +inf -671.944545 3 1 +0.2136 iter: 2 00:36:30 -0.26 -0.99 -677.680412 36 1 +0.0623 iter: 3 00:37:25 -0.65 -0.98 -672.169899 4 1 +0.1047 iter: 4 00:38:20 -0.65 -1.00 -598.154098 36 1 +0.1307 iter: 5 00:39:15 -0.57 -1.14 -607.376094 36 1 +0.0189 iter: 6 00:40:10 -1.04 -1.10 -589.581527 29 1 +0.0833 iter: 7 00:41:06 -1.05 -1.16 -552.977237 36 1 +0.0565 iter: 8 00:42:01 -1.15 -1.32 -545.325533 3 1 +0.0488 iter: 9 00:42:56 -1.42 -1.39 -540.619867 4 1 +0.0348 iter: 10 00:43:51 -2.10 -1.44 -540.412881 4 1 +0.0359 iter: 11 00:44:46 -1.73 -1.45 -537.462469 4 1 +0.0249 iter: 12 00:45:41 -2.42 -1.53 -537.445286 4 1 +0.0173 iter: 13 00:46:36 -2.09 -1.53 -536.991600 4 1 +0.0149 iter: 14 00:47:31 -2.16 -1.56 -536.650763 3 1 +0.0134 iter: 15 00:48:27 -2.24 -1.62 -536.797455 4 1 +0.0144 iter: 16 00:49:22 -2.17 -1.67 -539.881671 4 1 +0.0019 iter: 17 00:50:17 -2.95 -1.64 -537.596101 3 1 +0.0041 iter: 18 00:51:12 -2.74 -1.72 -537.047097 3 1 +0.0105 iter: 19 00:52:07 -3.06 -1.73 -536.604076 3 1 +0.0045 iter: 20 00:53:02 -3.29 -1.77 -536.298520 3 1 +0.0064 iter: 21 00:53:57 -2.26 -1.80 -537.156796 4 1 +0.0111 iter: 22 00:54:53 -2.31 -1.78 -537.346683 4 1 +0.0015 iter: 23 00:55:48 -2.84 -1.80 -536.185934 4 1 +0.0062 iter: 24 00:56:43 -3.61 -1.92 -536.148394 3 1 +0.0067 iter: 25 00:57:38 -3.80 -1.93 -536.125794 3 1 +0.0086 iter: 26 00:58:33 -3.75 -1.96 -536.361301 3 1 +0.0041 iter: 27 00:59:28 -3.45 -1.93 -536.150360 3 1 +0.0085 iter: 28 01:00:23 -3.35 -2.03 -536.167893 3 1 +0.0080 iter: 29 01:01:18 -3.34 -2.10 -536.199851 3 1 +0.0101 iter: 30 01:02:14 -3.22 -2.20 -536.437973 3 1 +0.0074 iter: 31 01:03:09 -3.46 -2.23 -536.264498 3 1 +0.0105 iter: 32 01:04:04 -3.62 -2.45 -536.312606 3 1 +0.0106 iter: 33 01:04:59 -3.72 -2.52 -536.267722 3 1 +0.0133 iter: 34 01:05:54 -3.96 -2.64 -536.287327 3 1 +0.0114 iter: 35 01:06:49 -3.89 -2.60 -536.243145 3 1 +0.0143 iter: 36 01:07:44 -4.15 -2.64 -536.233160 2 1 +0.0142 iter: 37 01:08:39 -3.93 -2.68 -536.234006 3 1 +0.0190 iter: 38 01:09:35 -4.03 -2.64 -536.211388 2 1 +0.0086 iter: 39 01:10:30 -4.47 -2.75 -536.211218 2 1 +0.0049 iter: 40 01:11:25 -4.64 -2.75 -536.205786 2 1 +0.0036 iter: 41 01:12:20 -4.87 -2.81 -536.205149 2 1 +0.0034 iter: 42 01:13:15 -4.78 -2.82 -536.207221 3 1 +0.0037 iter: 43 01:14:10 -4.91 -2.85 -536.203042 2 1 +0.0045 iter: 44 01:15:05 -4.86 -2.89 -536.205366 3 1 +0.0037 iter: 45 01:16:00 -4.78 -2.94 -536.204406 3 1 +0.0038 iter: 46 01:16:55 -4.81 -3.03 -536.210746 3 1 +0.0038 iter: 47 01:17:50 -4.94 -3.00 -536.205561 2 1 +0.0046 iter: 48 01:18:45 -5.10 -3.11 -536.207448 3 1 +0.0041 iter: 49 01:19:40 -4.96 -3.13 -536.207365 3 1 +0.0042 iter: 50 01:20:36 -4.98 -3.17 -536.209774 3 1 +0.0043 iter: 51 01:21:31 -5.31 -3.13 -536.207119 2 1 +0.0050 iter: 52 01:22:26 -5.41 -3.18 -536.207767 3 1 +0.0043 iter: 53 01:23:21 -5.29 -3.18 -536.207094 2 1 +0.0044 iter: 54 01:24:16 -5.48 -3.21 -536.207496 2 1 +0.0045 iter: 55 01:25:11 -5.70 -3.20 -536.206096 2 1 +0.0055 iter: 56 01:26:06 -5.81 -3.23 -536.206226 2 1 +0.0048 iter: 57 01:27:01 -5.67 -3.24 -536.205431 2 1 +0.0053 iter: 58 01:27:56 -5.68 -3.27 -536.205228 2 1 +0.0047 iter: 59 01:28:51 -5.79 -3.29 -536.204175 2 1 +0.0063 iter: 60 01:29:47 -5.87 -3.32 -536.204224 2 1 +0.0057 iter: 61 01:30:42 -5.70 -3.34 -536.203090 2 1 +0.0062 iter: 62 01:31:37 -5.60 -3.41 -536.202574 2 1 +0.0021 iter: 63 01:32:32 -5.59 -3.47 -536.201633 2 1 +0.0059 iter: 64 01:33:27 -5.75 -3.45 -536.201703 2 1 +0.0033 iter: 65 01:34:22 -5.80 -3.54 -536.200868 2 1 +0.0016 iter: 66 01:35:17 -5.64 -3.55 -536.200541 2 1 +0.0062 iter: 67 01:36:12 -5.75 -3.55 -536.200138 2 1 +0.0076 iter: 68 01:37:07 -6.05 -3.51 -536.200451 2 1 +0.0026 iter: 69 01:38:02 -6.16 -3.54 -536.200001 2 1 +0.0051 iter: 70 01:38:57 -6.07 -3.54 -536.199929 2 1 +0.0042 iter: 71 01:39:52 -6.25 -3.55 -536.199690 2 1 +0.0074 iter: 72 01:40:47 -6.49 -3.54 -536.199931 2 1 +0.0072 iter: 73 01:41:42 -6.59 -3.55 -536.199692 2 1 +0.0077 iter: 74 01:42:38 -6.33 -3.56 -536.199750 2 1 +0.0033 iter: 75 01:43:33 -6.38 -3.58 -536.199617 2 1 +0.0075 iter: 76 01:44:28 -6.50 -3.59 -536.200048 2 1 +0.0072 iter: 77 01:45:23 -6.52 -3.61 -536.199791 2 1 +0.0082 iter: 78 01:46:18 -6.43 -3.66 -536.200061 2 1 +0.0089 iter: 79 01:47:13 -6.40 -3.70 -536.199983 2 1 +0.0100 iter: 80 01:48:08 -6.50 -3.75 -536.200347 2 1 +0.0051 iter: 81 01:49:03 -6.58 -3.75 -536.200143 2 1 +0.0038 iter: 82 01:49:58 -6.64 -3.81 -536.200350 2 1 +0.0041 iter: 83 01:50:53 -6.66 -3.82 -536.200334 2 1 +0.0046 iter: 84 01:51:48 -6.80 -3.84 -536.200534 2 1 +0.0024 iter: 85 01:52:43 -6.96 -3.83 -536.200422 2 1 +0.0018 iter: 86 01:53:38 -6.98 -3.85 -536.200555 2 1 +0.0019 iter: 87 01:54:33 -6.93 -3.85 -536.200530 2 1 +0.0022 iter: 88 01:55:28 -7.05 -3.85 -536.200671 2 1 +0.0017 iter: 89 01:56:23 -7.10 -3.85 -536.200572 2 1 +0.0020 iter: 90 01:57:18 -7.02 -3.86 -536.200676 2 1 +0.0026 iter: 91 01:58:13 -6.93 -3.87 -536.200621 2 1 +0.0031 iter: 92 01:59:09 -6.96 -3.88 -536.200762 2 1 -0.0002 iter: 93 02:00:04 -7.07 -3.90 -536.200655 2 1 +0.0011 iter: 94 02:00:59 -6.98 -3.91 -536.200728 2 1 +0.0028 iter: 95 02:01:54 -7.01 -3.94 -536.200645 2 1 +0.0016 iter: 96 02:02:49 -7.17 -3.95 -536.200774 2 1 +0.0029 iter: 97 02:03:44 -7.37 -3.98 -536.200667 2 1 -0.0001 iter: 98 02:04:39 -7.27 -3.99 -536.200685 2 1 +0.0003 iter: 99 02:05:34 -7.29 -4.01 -536.200614 2 1 +0.0004 Converged after 99 iterations. Dipole moment: (-55.350077, -45.713521, -0.152151) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000160) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000018) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, -0.000024) 3 O ( 0.000000, 0.000000, -0.000024) 4 O ( 0.000000, 0.000000, -0.000018) 5 O ( 0.000000, 0.000000, 0.000011) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, -0.000060) 9 O ( 0.000000, 0.000000, -0.000006) 10 O ( 0.000000, 0.000000, 0.000060) 11 O ( 0.000000, 0.000000, 0.000055) 12 O ( 0.000000, 0.000000, -0.001458) 13 O ( 0.000000, 0.000000, -0.000029) 14 O ( 0.000000, 0.000000, -0.000012) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000019) 17 O ( 0.000000, 0.000000, -0.000017) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000061) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, 0.000226) 23 O ( 0.000000, 0.000000, 0.000096) 24 O ( 0.000000, 0.000000, 0.000021) 25 O ( 0.000000, 0.000000, 0.000021) 26 O ( 0.000000, 0.000000, -0.000022) 27 O ( 0.000000, 0.000000, 0.000057) 28 O ( 0.000000, 0.000000, 0.000079) 29 O ( 0.000000, 0.000000, 0.000012) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, -0.000017) 32 O ( 0.000000, 0.000000, -0.000019) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000011) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000294) 38 O ( 0.000000, 0.000000, 0.000044) 39 O ( 0.000000, 0.000000, 0.000011) 40 O ( 0.000000, 0.000000, 0.000007) 41 O ( 0.000000, 0.000000, -0.000008) 42 O ( 0.000000, 0.000000, 0.000070) 43 O ( 0.000000, 0.000000, 0.000054) 44 O ( 0.000000, 0.000000, -0.000013) 45 O ( 0.000000, 0.000000, -0.000072) 46 O ( 0.000000, 0.000000, -0.000032) 47 Ru ( 0.000000, 0.000000, -0.000226) 48 Ru ( 0.000000, 0.000000, -0.000198) 49 Ru ( 0.000000, 0.000000, -0.000018) 50 Ru ( 0.000000, 0.000000, -0.000213) 51 Ru ( 0.000000, 0.000000, 0.000289) 52 Ru ( 0.000000, 0.000000, 0.000259) 53 Ru ( 0.000000, 0.000000, 0.000571) 54 Ru ( 0.000000, 0.000000, -0.004512) 55 Ru ( 0.000000, 0.000000, -0.000218) 56 Ru ( 0.000000, 0.000000, -0.000083) 57 Ru ( 0.000000, 0.000000, -0.000102) 58 Ru ( 0.000000, 0.000000, -0.000136) 59 Ru ( 0.000000, 0.000000, 0.001330) 60 Ru ( 0.000000, 0.000000, 0.000367) 61 Ru ( 0.000000, 0.000000, -0.000112) 62 Ru ( 0.000000, 0.000000, -0.000142) 63 Ru ( 0.000000, 0.000000, -0.000025) 64 Ru ( 0.000000, 0.000000, -0.000045) 65 Ru ( 0.000000, 0.000000, 0.000023) 66 Ru ( 0.000000, 0.000000, -0.000625) 67 Ru ( 0.000000, 0.000000, 0.000083) 68 Ru ( 0.000000, 0.000000, 0.000199) 69 O ( 0.000000, 0.000000, 0.000004) 70 O ( 0.000000, 0.000000, -0.000224) 71 O ( 0.000000, 0.000000, 0.000282) 72 O ( 0.000000, 0.000000, -0.000026) 73 Ni ( 0.000000, 0.000000, 0.002620) 74 Ni ( 0.000000, 0.000000, 0.002488) 75 O ( 0.000000, 0.000000, -0.000026) 76 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +402.617546 Potential: -565.640324 External: +0.000000 XC: -398.046693 Entropy (-ST): -0.428310 Local: +25.083013 -------------------------- Free energy: -536.414769 Extrapolated: -536.200614 Dipole-layer corrected work functions: 5.705584, 6.167198 eV Spin contamination: 0.011111 electrons Fermi level: -5.93639 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06092 0.30783 -6.06103 0.30788 0 347 -5.99595 0.25565 -5.99612 0.25586 0 348 -5.95306 0.19419 -5.95224 0.19286 0 349 -5.91526 0.13197 -5.91528 0.13199 1 346 -6.00438 0.26524 -6.00458 0.26545 1 347 -5.97113 0.22234 -5.97137 0.22269 1 348 -5.92784 0.15244 -5.92794 0.15261 1 349 -5.89007 0.09456 -5.88999 0.09445 No gap Forces in eV/Ang: 0 O -0.00451 0.03740 -0.36494 1 O 0.00148 -0.03156 0.50271 2 O -0.46185 -0.00520 -0.66439 3 O 0.45864 -0.00553 -0.65927 4 O -0.00168 -0.01656 -0.00875 5 O -0.01295 0.07006 0.27310 6 O 0.01233 0.01894 -0.05159 7 O -0.02225 0.01628 -0.06569 8 O -0.00194 0.01607 0.01286 9 O 0.00633 0.00598 0.00445 10 O -0.00210 0.00801 0.01064 11 O -0.00571 0.00672 0.00423 12 O -0.00428 0.01464 -0.02501 13 O 0.02448 -0.00649 -0.00996 14 O -0.00988 -0.01446 -0.38922 15 O -0.00048 0.00150 0.45835 16 O -0.46873 -0.00099 -0.67125 17 O 0.46877 0.00075 -0.66955 18 O -0.00101 -0.00237 0.01131 19 O -0.02214 -0.07811 0.41286 20 O -0.00327 -0.03080 -0.06256 21 O 0.00028 -0.03996 -0.07160 22 O -0.00555 0.02831 -0.03015 23 O 0.00332 0.01888 -0.01498 24 O 0.01426 -0.01249 0.00817 25 O -0.00342 -0.01021 0.00216 26 O 0.04403 -0.04105 0.03079 27 O 0.01729 -0.00514 0.00183 28 O -0.01241 0.00236 -0.01188 29 O -0.00609 -0.03742 -0.37244 30 O -0.00140 0.01523 0.53315 31 O -0.46063 0.00601 -0.66579 32 O 0.46082 0.00399 -0.66532 33 O -0.00113 0.01429 -0.01163 34 O -0.02303 -0.01421 0.49412 35 O -0.00968 0.01536 -0.01444 36 O 0.00712 0.01858 -0.02846 37 O 0.00085 -0.01797 0.00919 38 O -0.00446 0.01229 -0.00554 39 O 0.00437 -0.00141 0.00519 40 O -0.00781 -0.00159 0.00488 41 O -0.00115 0.00881 -0.01004 42 O 0.01006 -0.01135 -0.00552 43 O -0.03715 -0.00675 -0.00729 44 O -0.00065 0.01520 1.34952 45 O -0.00391 0.00753 1.35360 46 O 0.00069 -0.00596 1.36766 47 Ru 0.00081 0.01102 1.67754 48 Ru 0.00030 -0.01698 -2.30560 49 Ru -0.00811 -0.00832 0.34498 50 Ru 0.02440 0.07479 -0.34269 51 Ru 0.00072 -0.00253 -0.02408 52 Ru 0.00345 0.00220 -0.00807 53 Ru 0.00052 0.02992 0.02235 54 Ru -0.02785 0.04064 -0.00342 55 Ru -0.00020 -0.00278 1.71056 56 Ru 0.00271 0.01642 -2.30296 57 Ru -0.00274 0.03251 0.43784 58 Ru 0.02986 0.01581 -0.29755 59 Ru -0.00343 0.00535 0.01829 60 Ru -0.00303 -0.01943 -0.01056 61 Ru 0.00476 0.01055 -0.02082 62 Ru 0.00096 -0.00997 1.69921 63 Ru -0.00079 -0.00078 -2.28758 64 Ru 0.00473 -0.06156 0.31889 65 Ru 0.01803 -0.08998 -0.38597 66 Ru -0.00217 -0.00821 -0.00187 67 Ru 0.00816 -0.00813 0.00844 68 Ru 0.01926 0.01236 0.01694 69 O 0.00417 -0.00447 -0.01198 70 O 0.01228 0.01511 0.01216 71 O 0.00364 0.00009 0.00678 72 O 0.00535 -0.00091 -0.00168 73 Ni -0.00243 0.00745 -0.01055 74 Ni 0.01032 0.02334 -0.01124 75 O -0.05703 0.01033 -0.08182 76 H -0.01202 0.03867 0.02642 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193399 0.003741 20.168901 ( 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 0.021894 -0.029037 23.325296 ( 0.0000, 0.0000, 0.0000) 9 O 3.185907 -0.005989 22.677211 ( 0.0000, 0.0000, 0.0000) 10 O 1.236300 1.551226 21.412429 ( 0.0000, 0.0000, 0.0000) 11 O 5.148886 1.548879 21.420768 ( 0.0000, 0.0000, 0.0000) 12 O -0.001626 0.018962 25.759905 ( 0.0000, 0.0000, 0.0000) 13 O 4.440096 1.529460 24.589713 ( 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 3.194243 3.107159 20.173272 ( 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 0.009402 3.070228 23.415423 ( 0.0000, 0.0000, 0.0000) 23 O 3.186993 3.062453 22.743327 ( 0.0000, 0.0000, 0.0000) 24 O 1.244793 4.643242 21.423366 ( 0.0000, 0.0000, 0.0000) 25 O 5.141325 4.643886 21.428536 ( 0.0000, 0.0000, 0.0000) 26 O -0.170000 3.135044 25.895164 ( 0.0000, 0.0000, 0.0000) 27 O 4.427114 4.759756 24.561866 ( 0.0000, 0.0000, 0.0000) 28 O 1.977493 4.730275 24.619574 ( 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 3.194729 6.203861 20.171056 ( 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 0.028514 6.234249 23.307270 ( 0.0000, 0.0000, 0.0000) 38 O 3.185718 6.217367 22.671226 ( 0.0000, 0.0000, 0.0000) 39 O 1.245140 7.769664 21.384336 ( 0.0000, 0.0000, 0.0000) 40 O 5.136442 7.765655 21.395876 ( 0.0000, 0.0000, 0.0000) 41 O 0.011587 6.266260 25.726797 ( 0.0000, 0.0000, 0.0000) 42 O 4.434028 7.794754 24.559746 ( 0.0000, 0.0000, 0.0000) 43 O 1.985445 7.794135 24.569855 ( 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 -0.006134 -0.011042 21.406168 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194320 1.547691 21.448232 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211646 0.025164 24.853940 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016784 1.467172 24.620924 ( 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 -0.004413 3.104747 21.450265 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190377 4.668765 21.455032 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207544 3.216058 24.767104 ( 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 -0.007535 6.201898 21.439485 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185763 7.766177 21.439775 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209106 6.291129 24.902794 ( 0.0000, 0.0000, 0.0000) 69 O 3.216914 6.271860 26.585037 ( 0.0000, 0.0000, 0.0000) 70 O 3.315218 3.042438 26.454025 ( 0.0000, 0.0000, 0.0000) 71 O 3.213933 -0.040502 26.544078 ( 0.0000, 0.0000, 0.0000) 72 O 1.969455 1.558924 24.655715 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011186 7.751795 24.569557 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011934 4.753262 24.590703 ( 0.0000, 0.0000, 1.1000) 75 O 0.455879 3.084159 27.177409 ( 0.0000, 0.0000, 0.0000) 76 H -0.267671 3.430412 27.743594 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:08:11 -3.75 +inf -536.854127 3 1 -0.0002 iter: 2 02:09:07 -2.62 -2.20 -546.236891 3 1 +0.0002 iter: 3 02:10:02 -2.82 -1.57 -536.260590 3 1 -0.0002 iter: 4 02:10:57 -3.62 -2.85 -536.234321 3 1 +0.0000 iter: 5 02:11:52 -4.38 -2.99 -536.210725 3 1 +0.0001 iter: 6 02:12:47 -4.80 -3.32 -536.202572 3 1 +0.0004 iter: 7 02:13:43 -5.18 -3.36 -536.202913 3 1 -0.0000 iter: 8 02:14:38 -5.39 -3.74 -536.201396 2 1 -0.0007 iter: 9 02:15:33 -5.74 -3.99 -536.200723 2 1 +0.0003 iter: 10 02:16:28 -6.17 -4.14 -536.201125 2 1 +0.0013 Converged after 10 iterations. Dipole moment: (-55.360220, -45.756944, -0.151435) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000999) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000017) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, -0.000010) 3 O ( 0.000000, 0.000000, -0.000010) 4 O ( 0.000000, 0.000000, -0.000008) 5 O ( 0.000000, 0.000000, 0.000010) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, -0.000067) 9 O ( 0.000000, 0.000000, -0.000007) 10 O ( 0.000000, 0.000000, 0.000056) 11 O ( 0.000000, 0.000000, 0.000052) 12 O ( 0.000000, 0.000000, -0.001327) 13 O ( 0.000000, 0.000000, -0.000029) 14 O ( 0.000000, 0.000000, -0.000014) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, -0.000056) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, 0.000198) 23 O ( 0.000000, 0.000000, 0.000071) 24 O ( 0.000000, 0.000000, 0.000022) 25 O ( 0.000000, 0.000000, 0.000020) 26 O ( 0.000000, 0.000000, -0.000051) 27 O ( 0.000000, 0.000000, 0.000044) 28 O ( 0.000000, 0.000000, 0.000060) 29 O ( 0.000000, 0.000000, 0.000014) 30 O ( 0.000000, 0.000000, -0.000005) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, 0.000013) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000264) 38 O ( 0.000000, 0.000000, 0.000025) 39 O ( 0.000000, 0.000000, 0.000010) 40 O ( 0.000000, 0.000000, 0.000007) 41 O ( 0.000000, 0.000000, 0.000068) 42 O ( 0.000000, 0.000000, 0.000067) 43 O ( 0.000000, 0.000000, 0.000052) 44 O ( 0.000000, 0.000000, -0.000011) 45 O ( 0.000000, 0.000000, -0.000074) 46 O ( 0.000000, 0.000000, -0.000027) 47 Ru ( 0.000000, 0.000000, -0.000041) 48 Ru ( 0.000000, 0.000000, -0.000191) 49 Ru ( 0.000000, 0.000000, 0.000007) 50 Ru ( 0.000000, 0.000000, -0.000229) 51 Ru ( 0.000000, 0.000000, 0.000273) 52 Ru ( 0.000000, 0.000000, 0.000210) 53 Ru ( 0.000000, 0.000000, 0.000495) 54 Ru ( 0.000000, 0.000000, -0.004392) 55 Ru ( 0.000000, 0.000000, -0.000105) 56 Ru ( 0.000000, 0.000000, -0.000118) 57 Ru ( 0.000000, 0.000000, -0.000073) 58 Ru ( 0.000000, 0.000000, -0.000120) 59 Ru ( 0.000000, 0.000000, 0.001231) 60 Ru ( 0.000000, 0.000000, 0.000286) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000083) 63 Ru ( 0.000000, 0.000000, -0.000038) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000690) 67 Ru ( 0.000000, 0.000000, 0.000123) 68 Ru ( 0.000000, 0.000000, 0.000317) 69 O ( 0.000000, 0.000000, 0.000105) 70 O ( 0.000000, 0.000000, -0.000133) 71 O ( 0.000000, 0.000000, 0.000249) 72 O ( 0.000000, 0.000000, -0.000033) 73 Ni ( 0.000000, 0.000000, 0.002612) 74 Ni ( 0.000000, 0.000000, 0.002308) 75 O ( 0.000000, 0.000000, -0.000038) 76 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.489682 Potential: -562.842898 External: +0.000000 XC: -397.876409 Entropy (-ST): -0.427976 Local: +25.242487 -------------------------- Free energy: -536.415113 Extrapolated: -536.201125 Dipole-layer corrected work functions: 5.705401, 6.164842 eV Spin contamination: 0.009807 electrons Fermi level: -5.93512 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05894 0.30749 -6.05906 0.30755 0 347 -5.99671 0.25805 -5.99684 0.25820 0 348 -5.94967 0.19075 -5.94888 0.18946 0 349 -5.91312 0.13058 -5.91311 0.13056 1 346 -6.00516 0.26744 -6.00531 0.26760 1 347 -5.96903 0.22111 -5.96918 0.22134 1 348 -5.92808 0.15494 -5.92809 0.15496 1 349 -5.88849 0.09412 -5.88838 0.09398 No gap Forces in eV/Ang: 0 O -0.00453 0.03762 -0.34541 1 O 0.00189 -0.03176 0.49662 2 O -0.45886 -0.00478 -0.69336 3 O 0.45541 -0.00582 -0.68806 4 O -0.00169 -0.02208 -0.01013 5 O -0.01348 0.07051 0.28115 6 O 0.00159 0.01874 -0.04629 7 O -0.01141 0.01623 -0.06042 8 O -0.00433 0.01728 0.02917 9 O 0.00912 0.00056 -0.00262 10 O -0.00734 0.00735 0.00582 11 O -0.00661 0.00830 -0.00103 12 O -0.00222 0.04578 -0.02397 13 O 0.01393 -0.02498 -0.01185 14 O -0.00996 -0.01553 -0.36915 15 O -0.00097 0.00177 0.45577 16 O -0.46505 -0.00123 -0.70075 17 O 0.46516 0.00071 -0.69933 18 O -0.00093 0.00085 0.02151 19 O -0.02275 -0.07704 0.40677 20 O -0.01494 -0.03067 -0.05646 21 O 0.01188 -0.04003 -0.06548 22 O -0.00123 0.02988 -0.05218 23 O 0.00548 0.02913 -0.01675 24 O 0.01394 -0.01597 0.00716 25 O 0.00337 -0.01358 0.00079 26 O 0.03497 -0.07531 0.08336 27 O -0.00603 0.00917 -0.01225 28 O 0.00058 0.00488 -0.02301 29 O -0.00630 -0.03672 -0.35147 30 O -0.00117 0.01473 0.52897 31 O -0.45771 0.00593 -0.69561 32 O 0.45788 0.00407 -0.69485 33 O -0.00107 0.02390 -0.01731 34 O -0.02354 -0.01550 0.49624 35 O -0.02017 0.01545 -0.01001 36 O 0.01789 0.01836 -0.02356 37 O 0.00323 -0.03767 0.02143 38 O -0.00436 0.02302 -0.02130 39 O 0.00288 0.00223 0.00434 40 O -0.01167 -0.00194 0.00379 41 O -0.00012 0.00319 -0.01160 42 O -0.00898 -0.04102 -0.01721 43 O -0.03325 -0.02238 -0.01427 44 O -0.00054 0.01482 1.35179 45 O -0.00406 0.00744 1.35587 46 O 0.00109 -0.00561 1.36911 47 Ru 0.00057 0.01136 1.67672 48 Ru 0.00016 -0.01666 -2.30217 49 Ru -0.00803 -0.00757 0.36015 50 Ru 0.02417 0.07729 -0.33390 51 Ru 0.00056 -0.00149 -0.01613 52 Ru 0.00266 0.00157 -0.00100 53 Ru -0.00184 0.02741 0.02493 54 Ru -0.00943 -0.00727 -0.00051 55 Ru 0.00006 -0.00319 1.70951 56 Ru 0.00260 0.01627 -2.29965 57 Ru -0.00290 0.03380 0.44983 58 Ru 0.03002 0.01485 -0.28808 59 Ru -0.00122 0.00511 0.01274 60 Ru -0.00374 -0.00554 0.00653 61 Ru -0.00395 0.00957 0.00880 62 Ru 0.00082 -0.00987 1.69754 63 Ru -0.00071 -0.00099 -2.28478 64 Ru 0.00453 -0.06190 0.33408 65 Ru 0.01796 -0.09192 -0.37839 66 Ru -0.00010 -0.01086 0.00119 67 Ru 0.00500 -0.00829 0.01580 68 Ru 0.00907 0.00536 0.04677 69 O 0.00235 -0.00908 -0.03304 70 O 0.00807 0.01464 -0.00910 71 O 0.00483 0.00206 -0.00192 72 O 0.04223 -0.00855 0.00013 73 Ni 0.00138 0.00546 -0.01126 74 Ni 0.01633 0.02987 -0.01495 75 O -0.06249 0.00917 -0.14130 76 H -0.00438 0.03897 0.01250 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193056 0.000724 20.167202 ( 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 0.021658 -0.025829 23.326824 ( 0.0000, 0.0000, 0.0000) 9 O 3.187013 -0.004396 22.678602 ( 0.0000, 0.0000, 0.0000) 10 O 1.236226 1.552911 21.414936 ( 0.0000, 0.0000, 0.0000) 11 O 5.147779 1.550148 21.421990 ( 0.0000, 0.0000, 0.0000) 12 O -0.002643 0.019847 25.754713 ( 0.0000, 0.0000, 0.0000) 13 O 4.445825 1.529385 24.587803 ( 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 3.194031 3.106456 20.174895 ( 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 0.007972 3.075919 23.410743 ( 0.0000, 0.0000, 0.0000) 23 O 3.187527 3.065625 22.740378 ( 0.0000, 0.0000, 0.0000) 24 O 1.247735 4.640921 21.425107 ( 0.0000, 0.0000, 0.0000) 25 O 5.140165 4.642025 21.429071 ( 0.0000, 0.0000, 0.0000) 26 O -0.160368 3.128961 25.897904 ( 0.0000, 0.0000, 0.0000) 27 O 4.432237 4.757734 24.563197 ( 0.0000, 0.0000, 0.0000) 28 O 1.974071 4.730587 24.617895 ( 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 3.194493 6.206135 20.169061 ( 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 0.028525 6.231905 23.308322 ( 0.0000, 0.0000, 0.0000) 38 O 3.184799 6.219156 22.671160 ( 0.0000, 0.0000, 0.0000) 39 O 1.246136 7.769129 21.385456 ( 0.0000, 0.0000, 0.0000) 40 O 5.135104 7.765352 21.396950 ( 0.0000, 0.0000, 0.0000) 41 O 0.011282 6.268445 25.724846 ( 0.0000, 0.0000, 0.0000) 42 O 4.437379 7.794443 24.559409 ( 0.0000, 0.0000, 0.0000) 43 O 1.977574 7.793814 24.568835 ( 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 -0.005975 -0.011629 21.400698 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195082 1.548185 21.446100 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211911 0.031460 24.858342 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009832 1.478742 24.620025 ( 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 -0.005264 3.105860 21.454386 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189805 4.663845 21.451711 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209110 3.218285 24.760832 ( 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 -0.008121 6.200397 21.438896 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187649 7.764522 21.441004 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213741 6.294136 24.904241 ( 0.0000, 0.0000, 0.0000) 69 O 3.217892 6.271258 26.584011 ( 0.0000, 0.0000, 0.0000) 70 O 3.318019 3.045564 26.457957 ( 0.0000, 0.0000, 0.0000) 71 O 3.214598 -0.040618 26.546056 ( 0.0000, 0.0000, 0.0000) 72 O 1.968048 1.559256 24.655248 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010429 7.753455 24.567446 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013638 4.757600 24.588653 ( 0.0000, 0.0000, 1.1000) 75 O 0.444571 3.086353 27.164688 ( 0.0000, 0.0000, 0.0000) 76 H -0.270651 3.438311 27.749948 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:19:04 -2.15 +inf -544.482767 2 1 +0.0010 iter: 2 02:20:00 -1.23 -1.61 -669.900606 37 1 +0.0020 iter: 3 02:20:55 -1.60 -1.13 -541.167383 37 1 +0.0017 iter: 4 02:21:50 -2.06 -1.78 -537.194712 4 1 +0.0015 iter: 5 02:22:46 -2.14 -2.22 -536.651591 4 1 +0.0008 iter: 6 02:23:41 -3.04 -2.27 -536.252419 3 1 +0.0007 iter: 7 02:24:36 -3.59 -2.74 -536.222097 2 1 +0.0006 iter: 8 02:25:31 -3.68 -2.89 -536.196228 3 1 +0.0006 iter: 9 02:26:27 -4.07 -3.02 -536.202333 3 1 +0.0003 iter: 10 02:27:22 -4.20 -3.01 -536.194427 3 1 +0.0002 iter: 11 02:28:17 -4.36 -3.01 -536.187804 3 1 +0.0002 iter: 12 02:29:12 -4.66 -3.30 -536.187644 2 1 -0.0002 iter: 13 02:30:08 -4.58 -3.32 -536.187318 2 1 +0.0003 iter: 14 02:31:03 -4.76 -3.36 -536.186162 3 1 +0.0005 iter: 15 02:31:58 -4.85 -3.33 -536.186939 2 1 -0.0001 iter: 16 02:32:53 -4.84 -3.41 -536.184698 3 1 +0.0011 iter: 17 02:33:49 -4.75 -3.64 -536.184020 2 1 +0.0007 iter: 18 02:34:44 -4.92 -3.72 -536.183319 2 1 +0.0011 iter: 19 02:35:39 -5.47 -3.69 -536.187722 2 1 +0.0015 iter: 20 02:36:34 -5.36 -3.36 -536.183246 2 1 +0.0016 iter: 21 02:37:30 -5.69 -3.88 -536.183184 2 1 +0.0014 iter: 22 02:38:25 -5.91 -3.95 -536.183134 2 1 +0.0027 iter: 23 02:39:20 -6.17 -4.01 -536.183941 2 1 +0.0029 Converged after 23 iterations. Dipole moment: (-55.442713, -46.279028, -0.146978) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002633) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000014) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000008) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, -0.000039) 9 O ( 0.000000, 0.000000, -0.000032) 10 O ( 0.000000, 0.000000, 0.000038) 11 O ( 0.000000, 0.000000, 0.000036) 12 O ( 0.000000, 0.000000, -0.000800) 13 O ( 0.000000, 0.000000, -0.000017) 14 O ( 0.000000, 0.000000, -0.000013) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, 0.000009) 19 O ( 0.000000, 0.000000, -0.000039) 20 O ( 0.000000, 0.000000, -0.000002) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, 0.000126) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000007) 26 O ( 0.000000, 0.000000, -0.000019) 27 O ( 0.000000, 0.000000, 0.000025) 28 O ( 0.000000, 0.000000, 0.000037) 29 O ( 0.000000, 0.000000, 0.000019) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000015) 32 O ( 0.000000, 0.000000, 0.000014) 33 O ( 0.000000, 0.000000, 0.000015) 34 O ( 0.000000, 0.000000, 0.000009) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000003) 37 O ( 0.000000, 0.000000, 0.000144) 38 O ( 0.000000, 0.000000, -0.000007) 39 O ( 0.000000, 0.000000, 0.000007) 40 O ( 0.000000, 0.000000, 0.000006) 41 O ( 0.000000, 0.000000, -0.000007) 42 O ( 0.000000, 0.000000, 0.000021) 43 O ( 0.000000, 0.000000, 0.000009) 44 O ( 0.000000, 0.000000, 0.000010) 45 O ( 0.000000, 0.000000, -0.000014) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000123) 48 Ru ( 0.000000, 0.000000, 0.000019) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000174) 51 Ru ( 0.000000, 0.000000, 0.000181) 52 Ru ( 0.000000, 0.000000, 0.000009) 53 Ru ( 0.000000, 0.000000, 0.000389) 54 Ru ( 0.000000, 0.000000, -0.002526) 55 Ru ( 0.000000, 0.000000, -0.000071) 56 Ru ( 0.000000, 0.000000, -0.000016) 57 Ru ( 0.000000, 0.000000, -0.000029) 58 Ru ( 0.000000, 0.000000, -0.000093) 59 Ru ( 0.000000, 0.000000, 0.000717) 60 Ru ( 0.000000, 0.000000, 0.000138) 61 Ru ( 0.000000, 0.000000, 0.000351) 62 Ru ( 0.000000, 0.000000, 0.000277) 63 Ru ( 0.000000, 0.000000, -0.000054) 64 Ru ( 0.000000, 0.000000, 0.000032) 65 Ru ( 0.000000, 0.000000, 0.000030) 66 Ru ( 0.000000, 0.000000, -0.000537) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000503) 69 O ( 0.000000, 0.000000, 0.000223) 70 O ( 0.000000, 0.000000, 0.000098) 71 O ( 0.000000, 0.000000, 0.000223) 72 O ( 0.000000, 0.000000, -0.000020) 73 Ni ( 0.000000, 0.000000, 0.001268) 74 Ni ( 0.000000, 0.000000, 0.002041) 75 O ( 0.000000, 0.000000, -0.000023) 76 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +398.996203 Potential: -562.321863 External: +0.000000 XC: -397.900777 Entropy (-ST): -0.427766 Local: +25.256379 -------------------------- Free energy: -536.397824 Extrapolated: -536.183941 Dipole-layer corrected work functions: 5.699883, 6.145802 eV Spin contamination: 0.005652 electrons Fermi level: -5.92284 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.04570 0.30703 -6.04571 0.30703 0 347 -5.98513 0.25885 -5.98513 0.25885 0 348 -5.93603 0.18852 -5.93545 0.18757 0 349 -5.90104 0.13090 -5.90096 0.13076 1 346 -5.99378 0.26838 -5.99379 0.26839 1 347 -5.95814 0.22317 -5.95809 0.22309 1 348 -5.91662 0.15631 -5.91654 0.15618 1 349 -5.87562 0.09334 -5.87544 0.09310 No gap Forces in eV/Ang: 0 O -0.00524 0.03628 -0.34481 1 O 0.00204 -0.03392 0.49120 2 O -0.46420 -0.00542 -0.67698 3 O 0.46031 -0.00608 -0.67135 4 O 0.00933 0.01838 0.03936 5 O -0.01233 0.07061 0.23040 6 O 0.00481 0.01991 -0.04111 7 O -0.01470 0.01663 -0.05517 8 O -0.02132 0.05584 -0.08885 9 O 0.00617 -0.03332 -0.01479 10 O -0.00380 -0.01959 -0.03316 11 O 0.03925 -0.01733 -0.02639 12 O 0.00366 0.12381 0.04878 13 O -0.18824 0.07299 0.06366 14 O -0.01000 -0.01460 -0.37127 15 O -0.00057 0.00223 0.44914 16 O -0.47032 -0.00080 -0.68422 17 O 0.47081 0.00105 -0.68290 18 O 0.00287 -0.02253 -0.06566 19 O -0.02462 -0.07608 0.43333 20 O -0.01124 -0.03242 -0.05079 21 O 0.00853 -0.04157 -0.06075 22 O -0.01482 0.02328 0.08774 23 O 0.01019 -0.04381 0.01075 24 O -0.07542 0.03294 -0.02946 25 O 0.00399 0.04058 -0.01872 26 O -0.44850 0.16376 -0.62355 27 O -0.04223 0.09794 -0.01507 28 O 0.15899 0.05600 0.00058 29 O -0.00625 -0.03688 -0.35330 30 O -0.00038 0.01587 0.52225 31 O -0.46293 0.00621 -0.67917 32 O 0.46335 0.00406 -0.67835 33 O 0.00575 -0.04831 0.03035 34 O -0.02577 -0.01926 0.49861 35 O -0.01173 0.01567 -0.01763 36 O 0.00896 0.01942 -0.03303 37 O -0.01145 0.06260 -0.08917 38 O 0.02703 -0.08493 -0.02404 39 O -0.03222 0.00130 -0.00836 40 O 0.05839 -0.00935 -0.00582 41 O -0.00658 0.00331 0.05379 42 O -0.11766 0.03071 -0.00797 43 O 0.22796 0.05355 0.03501 44 O -0.00060 0.01555 1.36183 45 O -0.00444 0.00700 1.36841 46 O 0.00159 -0.00614 1.38184 47 Ru 0.00068 0.01051 1.70022 48 Ru 0.00071 -0.01696 -2.28622 49 Ru -0.01049 -0.00843 0.34552 50 Ru 0.02341 0.09105 -0.33960 51 Ru 0.01190 0.03463 0.19490 52 Ru -0.03652 -0.08260 0.04774 53 Ru -0.08115 -0.13428 -0.14835 54 Ru 0.23099 -0.37112 -0.07078 55 Ru -0.00006 -0.00238 1.73164 56 Ru 0.00188 0.01561 -2.28347 57 Ru -0.00205 0.03257 0.44406 58 Ru 0.02994 0.00760 -0.28866 59 Ru 0.03005 -0.02505 -0.11671 60 Ru 0.02568 0.22953 0.06127 61 Ru -0.01767 -0.07326 0.43429 62 Ru 0.00098 -0.00993 1.72151 63 Ru -0.00154 -0.00032 -2.26794 64 Ru 0.00248 -0.05392 0.31883 65 Ru 0.01857 -0.09842 -0.39223 66 Ru 0.03186 -0.00534 0.04244 67 Ru -0.05146 0.05306 0.02880 68 Ru -0.11961 -0.03054 -0.11622 69 O 0.00101 -0.00353 0.07857 70 O -0.01438 0.01725 -0.38372 71 O 0.01052 0.00946 0.07208 72 O 0.06390 0.07770 0.01894 73 Ni 0.00877 0.04033 -0.02450 74 Ni -0.01134 -0.05545 0.02055 75 O 0.12050 0.03581 0.85515 76 H 0.15440 -0.05113 -0.21536 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193338 0.003166 20.168605 ( 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 0.021835 -0.028226 23.325259 ( 0.0000, 0.0000, 0.0000) 9 O 3.186130 -0.005612 22.677598 ( 0.0000, 0.0000, 0.0000) 10 O 1.236349 1.551582 21.413005 ( 0.0000, 0.0000, 0.0000) 11 O 5.148718 1.549114 21.421070 ( 0.0000, 0.0000, 0.0000) 12 O -0.001878 0.018954 25.758800 ( 0.0000, 0.0000, 0.0000) 13 O 4.441205 1.529828 24.589419 ( 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 3.194199 3.106915 20.173382 ( 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 0.008992 3.071539 23.414821 ( 0.0000, 0.0000, 0.0000) 23 O 3.187102 3.062953 22.742701 ( 0.0000, 0.0000, 0.0000) 24 O 1.245330 4.642822 21.423722 ( 0.0000, 0.0000, 0.0000) 25 O 5.140975 4.643583 21.428643 ( 0.0000, 0.0000, 0.0000) 26 O -0.168490 3.134428 25.893949 ( 0.0000, 0.0000, 0.0000) 27 O 4.428522 4.759275 24.562335 ( 0.0000, 0.0000, 0.0000) 28 O 1.976821 4.730411 24.619347 ( 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 3.194685 6.204159 20.170736 ( 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 0.028463 6.234100 23.307181 ( 0.0000, 0.0000, 0.0000) 38 O 3.185557 6.217474 22.671385 ( 0.0000, 0.0000, 0.0000) 39 O 1.245329 7.769495 21.384587 ( 0.0000, 0.0000, 0.0000) 40 O 5.136296 7.765574 21.396124 ( 0.0000, 0.0000, 0.0000) 41 O 0.011492 6.266839 25.726472 ( 0.0000, 0.0000, 0.0000) 42 O 4.434840 7.795147 24.559816 ( 0.0000, 0.0000, 0.0000) 43 O 1.984013 7.794373 24.569783 ( 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 -0.006074 -0.011127 21.405165 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194439 1.547665 21.447736 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211594 0.026388 24.854638 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015365 1.469795 24.620553 ( 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 -0.004583 3.104958 21.451068 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190303 4.667867 21.454152 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207988 3.216446 24.766048 ( 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 -0.007640 6.201584 21.439385 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186143 7.765898 21.440004 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210084 6.291853 24.902504 ( 0.0000, 0.0000, 0.0000) 69 O 3.217163 6.271781 26.585234 ( 0.0000, 0.0000, 0.0000) 70 O 3.315886 3.043184 26.454525 ( 0.0000, 0.0000, 0.0000) 71 O 3.214086 -0.040539 26.544775 ( 0.0000, 0.0000, 0.0000) 72 O 1.968741 1.559243 24.655618 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010977 7.752271 24.569045 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012217 4.754058 24.590326 ( 0.0000, 0.0000, 1.1000) 75 O 0.453604 3.084737 27.176868 ( 0.0000, 0.0000, 0.0000) 76 H -0.268177 3.432109 27.744843 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:41:50 -2.08 +inf -555.948496 3 1 +0.0052 iter: 2 02:42:45 -0.92 -1.46 -779.754808 38 1 +0.0019 iter: 3 02:43:40 -1.35 -0.99 -547.085399 36 1 +0.0015 iter: 4 02:44:36 -1.71 -1.61 -537.820349 4 1 +0.0012 iter: 5 02:45:31 -1.77 -2.12 -537.379508 3 1 +0.0019 iter: 6 02:46:26 -2.60 -2.08 -536.378051 3 1 +0.0012 iter: 7 02:47:21 -2.88 -2.53 -536.309846 3 1 +0.0012 iter: 8 02:48:16 -3.12 -2.65 -536.240512 3 1 +0.0012 iter: 9 02:49:12 -3.38 -2.91 -536.252658 2 1 +0.0014 iter: 10 02:50:07 -3.72 -2.74 -536.216155 3 1 +0.0013 iter: 11 02:51:02 -3.85 -3.08 -536.207939 3 1 +0.0014 iter: 12 02:51:57 -4.11 -3.19 -536.208771 3 1 +0.0012 iter: 13 02:52:52 -4.48 -3.18 -536.206103 2 1 +0.0018 iter: 14 02:53:48 -4.64 -3.21 -536.209187 3 1 +0.0018 iter: 15 02:54:43 -4.58 -3.16 -536.208353 2 1 +0.0018 iter: 16 02:55:38 -4.63 -3.19 -536.206453 3 1 +0.0021 iter: 17 02:56:33 -4.63 -3.25 -536.208610 3 1 +0.0024 iter: 18 02:57:28 -4.96 -3.07 -536.203852 3 1 +0.0022 iter: 19 02:58:24 -5.25 -3.40 -536.201722 3 1 +0.0022 iter: 20 02:59:19 -5.16 -3.62 -536.201151 3 1 +0.0023 iter: 21 03:00:14 -5.10 -3.72 -536.200502 3 1 +0.0026 iter: 22 03:01:09 -5.34 -3.72 -536.204119 3 1 +0.0014 iter: 23 03:02:04 -5.45 -3.39 -536.200495 3 1 +0.0014 iter: 24 03:03:00 -6.01 -3.96 -536.200526 2 1 +0.0017 iter: 25 03:03:55 -6.07 -4.01 -536.200433 2 1 +0.0016 Converged after 25 iterations. Dipole moment: (-55.338814, -45.869000, -0.151132) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001449) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000013) 9 O ( 0.000000, 0.000000, -0.000019) 10 O ( 0.000000, 0.000000, 0.000018) 11 O ( 0.000000, 0.000000, 0.000018) 12 O ( 0.000000, 0.000000, -0.000264) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, -0.000006) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000004) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, -0.000013) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000037) 23 O ( 0.000000, 0.000000, -0.000012) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000014) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, 0.000006) 33 O ( 0.000000, 0.000000, 0.000010) 34 O ( 0.000000, 0.000000, 0.000005) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000050) 38 O ( 0.000000, 0.000000, -0.000011) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, -0.000027) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000011) 46 O ( 0.000000, 0.000000, -0.000008) 47 Ru ( 0.000000, 0.000000, 0.000040) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, -0.000067) 51 Ru ( 0.000000, 0.000000, 0.000101) 52 Ru ( 0.000000, 0.000000, -0.000056) 53 Ru ( 0.000000, 0.000000, 0.000158) 54 Ru ( 0.000000, 0.000000, -0.000925) 55 Ru ( 0.000000, 0.000000, -0.000013) 56 Ru ( 0.000000, 0.000000, -0.000068) 57 Ru ( 0.000000, 0.000000, 0.000005) 58 Ru ( 0.000000, 0.000000, -0.000023) 59 Ru ( 0.000000, 0.000000, 0.000273) 60 Ru ( 0.000000, 0.000000, 0.000017) 61 Ru ( 0.000000, 0.000000, 0.000206) 62 Ru ( 0.000000, 0.000000, 0.000120) 63 Ru ( 0.000000, 0.000000, -0.000046) 64 Ru ( 0.000000, 0.000000, 0.000030) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000279) 67 Ru ( 0.000000, 0.000000, 0.000029) 68 Ru ( 0.000000, 0.000000, 0.000280) 69 O ( 0.000000, 0.000000, 0.000137) 70 O ( 0.000000, 0.000000, 0.000079) 71 O ( 0.000000, 0.000000, 0.000095) 72 O ( 0.000000, 0.000000, -0.000009) 73 Ni ( 0.000000, 0.000000, 0.000532) 74 Ni ( 0.000000, 0.000000, 0.001010) 75 O ( 0.000000, 0.000000, -0.000011) 76 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.139755 Potential: -562.536152 External: +0.000000 XC: -397.811510 Entropy (-ST): -0.429076 Local: +25.222011 -------------------------- Free energy: -536.414971 Extrapolated: -536.200433 Dipole-layer corrected work functions: 5.706053, 6.164575 eV Spin contamination: 0.002389 electrons Fermi level: -5.93531 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05991 0.30786 -6.05991 0.30786 0 347 -5.99485 0.25562 -5.99487 0.25565 0 348 -5.95185 0.19397 -5.95156 0.19351 0 349 -5.91463 0.13267 -5.91457 0.13258 1 346 -6.00340 0.26535 -6.00343 0.26538 1 347 -5.97050 0.22301 -5.97044 0.22291 1 348 -5.92645 0.15193 -5.92641 0.15187 1 349 -5.88891 0.09444 -5.88881 0.09430 No gap Forces in eV/Ang: 0 O -0.00437 0.03730 -0.35805 1 O 0.00183 -0.03189 0.48848 2 O -0.46737 -0.00517 -0.67215 3 O 0.46397 -0.00581 -0.66678 4 O 0.00080 -0.01381 -0.00187 5 O -0.01196 0.06942 0.26450 6 O 0.00713 0.01922 -0.05316 7 O -0.01707 0.01606 -0.06680 8 O -0.00419 0.01919 0.01084 9 O 0.00682 -0.00613 0.00125 10 O -0.00388 0.00290 0.00084 11 O 0.00284 0.00351 0.00088 12 O -0.00269 0.04760 -0.00264 13 O -0.03377 -0.01010 0.00796 14 O -0.01018 -0.01497 -0.37940 15 O -0.00071 0.00179 0.44515 16 O -0.47382 -0.00105 -0.67943 17 O 0.47399 0.00087 -0.67797 18 O -0.00049 -0.00039 0.00666 19 O -0.02310 -0.07744 0.40715 20 O -0.00896 -0.03141 -0.06315 21 O 0.00595 -0.04060 -0.07170 22 O -0.00170 0.01227 -0.02477 23 O 0.00256 0.00648 -0.00451 24 O -0.00708 -0.00578 0.00548 25 O 0.00736 -0.00368 0.00237 26 O 0.00697 -0.03566 0.11558 27 O -0.01894 0.02345 -0.01456 28 O 0.02847 0.01384 -0.01076 29 O -0.00614 -0.03730 -0.36316 30 O -0.00112 0.01458 0.51895 31 O -0.46637 0.00606 -0.67414 32 O 0.46654 0.00409 -0.67341 33 O -0.00075 0.01046 -0.00888 34 O -0.02362 -0.01462 0.48687 35 O -0.01509 0.01508 -0.01491 36 O 0.01259 0.01847 -0.02866 37 O 0.00379 -0.00664 0.00030 38 O 0.00190 0.00504 -0.00370 39 O -0.00743 0.00226 0.00397 40 O 0.00755 -0.00246 0.00167 41 O 0.00177 0.00636 0.00094 42 O -0.02257 -0.01707 -0.00748 43 O 0.01424 -0.00387 0.00537 44 O -0.00065 0.01509 1.35728 45 O -0.00430 0.00761 1.36261 46 O 0.00107 -0.00582 1.37563 47 Ru 0.00068 0.01109 1.72125 48 Ru 0.00032 -0.01749 -2.30496 49 Ru -0.00890 -0.01245 0.34973 50 Ru 0.02433 0.08258 -0.35077 51 Ru 0.00331 -0.00011 -0.00013 52 Ru 0.00355 0.00111 0.00986 53 Ru -0.01526 0.02413 0.00865 54 Ru 0.00882 -0.06008 0.00623 55 Ru -0.00007 -0.00288 1.75353 56 Ru 0.00250 0.01677 -2.30286 57 Ru -0.00298 0.03309 0.42947 58 Ru 0.03004 0.01200 -0.30324 59 Ru 0.00102 0.00448 0.02439 60 Ru -0.00720 -0.00811 0.01460 61 Ru -0.01668 0.00845 0.02823 62 Ru 0.00093 -0.01000 1.74272 63 Ru -0.00072 -0.00049 -2.28770 64 Ru 0.00381 -0.05565 0.32418 65 Ru 0.01823 -0.09416 -0.39213 66 Ru 0.00373 -0.00851 0.00118 67 Ru 0.00207 -0.00786 0.01479 68 Ru -0.00090 0.01150 0.03315 69 O 0.00472 -0.00206 -0.03097 70 O 0.00221 0.01157 -0.04389 71 O 0.00471 0.00472 0.00118 72 O 0.03444 0.00312 0.00796 73 Ni 0.00520 0.01516 -0.00954 74 Ni 0.02089 0.03217 -0.01385 75 O -0.03303 -0.01599 -0.10368 76 H -0.02249 0.02535 -0.02268 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193338 0.002888 20.168531 ( 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 0.021775 -0.027785 23.325288 ( 0.0000, 0.0000, 0.0000) 9 O 3.186257 -0.005590 22.677735 ( 0.0000, 0.0000, 0.0000) 10 O 1.236335 1.551699 21.413162 ( 0.0000, 0.0000, 0.0000) 11 O 5.148733 1.549200 21.421172 ( 0.0000, 0.0000, 0.0000) 12 O -0.001981 0.019450 25.758528 ( 0.0000, 0.0000, 0.0000) 13 O 4.441008 1.529890 24.589488 ( 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 3.194183 3.106834 20.173425 ( 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 0.008852 3.071987 23.414497 ( 0.0000, 0.0000, 0.0000) 23 O 3.187151 3.063084 22.742516 ( 0.0000, 0.0000, 0.0000) 24 O 1.245337 4.642679 21.423873 ( 0.0000, 0.0000, 0.0000) 25 O 5.140962 4.643494 21.428702 ( 0.0000, 0.0000, 0.0000) 26 O -0.168112 3.134037 25.894824 ( 0.0000, 0.0000, 0.0000) 27 O 4.428694 4.759429 24.562316 ( 0.0000, 0.0000, 0.0000) 28 O 1.977022 4.730626 24.619215 ( 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 3.194666 6.204301 20.170584 ( 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 0.028487 6.234102 23.307078 ( 0.0000, 0.0000, 0.0000) 38 O 3.185552 6.217487 22.671453 ( 0.0000, 0.0000, 0.0000) 39 O 1.245271 7.769469 21.384698 ( 0.0000, 0.0000, 0.0000) 40 O 5.136401 7.765523 21.396206 ( 0.0000, 0.0000, 0.0000) 41 O 0.011488 6.267084 25.726434 ( 0.0000, 0.0000, 0.0000) 42 O 4.434793 7.795174 24.559794 ( 0.0000, 0.0000, 0.0000) 43 O 1.983921 7.794472 24.569886 ( 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 -0.006013 -0.011146 21.404943 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194509 1.547660 21.447732 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211371 0.026966 24.854862 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015122 1.469740 24.620526 ( 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 -0.004612 3.105061 21.451579 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190199 4.667533 21.454076 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207903 3.216635 24.766128 ( 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 -0.007617 6.201415 21.439371 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186260 7.765743 21.440219 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210317 6.292199 24.902699 ( 0.0000, 0.0000, 0.0000) 69 O 3.217292 6.271760 26.584992 ( 0.0000, 0.0000, 0.0000) 70 O 3.316082 3.043510 26.454076 ( 0.0000, 0.0000, 0.0000) 71 O 3.214179 -0.040492 26.545007 ( 0.0000, 0.0000, 0.0000) 72 O 1.968860 1.559414 24.655699 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010983 7.752600 24.568802 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012526 4.754619 24.590081 ( 0.0000, 0.0000, 1.1000) 75 O 0.452717 3.084660 27.175861 ( 0.0000, 0.0000, 0.0000) 76 H -0.268602 3.432809 27.744839 ( 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 03:06:26 -3.80 +inf -536.722902 3 1 +0.0005 iter: 2 03:07:21 -2.71 -2.26 -544.012210 3 1 +0.0010 iter: 3 03:08:16 -2.85 -1.61 -536.249870 3 1 +0.0008 iter: 4 03:09:12 -3.61 -2.89 -536.226315 3 1 +0.0008 iter: 5 03:10:07 -4.29 -3.09 -536.208874 3 1 +0.0008 iter: 6 03:11:02 -4.80 -3.40 -536.202409 3 1 +0.0010 iter: 7 03:11:57 -5.00 -3.45 -536.204330 3 1 +0.0008 iter: 8 03:12:53 -5.65 -3.59 -536.201552 2 1 +0.0006 iter: 9 03:13:48 -5.57 -3.65 -536.201352 2 1 +0.0012 iter: 10 03:14:43 -5.82 -3.95 -536.200993 2 1 +0.0014 iter: 11 03:15:38 -6.31 -4.05 -536.200885 2 1 +0.0016 Converged after 11 iterations. Dipole moment: (-55.356131, -45.959398, -0.148494) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001463) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000006) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000014) 9 O ( 0.000000, 0.000000, -0.000016) 10 O ( 0.000000, 0.000000, 0.000017) 11 O ( 0.000000, 0.000000, 0.000016) 12 O ( 0.000000, 0.000000, -0.000277) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, -0.000005) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000006) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, -0.000013) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000038) 23 O ( 0.000000, 0.000000, -0.000012) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, 0.000009) 28 O ( 0.000000, 0.000000, 0.000014) 29 O ( 0.000000, 0.000000, 0.000008) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000007) 32 O ( 0.000000, 0.000000, 0.000007) 33 O ( 0.000000, 0.000000, 0.000008) 34 O ( 0.000000, 0.000000, 0.000005) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000053) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000017) 42 O ( 0.000000, 0.000000, 0.000011) 43 O ( 0.000000, 0.000000, 0.000006) 44 O ( 0.000000, 0.000000, 0.000010) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000046) 48 Ru ( 0.000000, 0.000000, 0.000046) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, -0.000067) 51 Ru ( 0.000000, 0.000000, 0.000096) 52 Ru ( 0.000000, 0.000000, -0.000058) 53 Ru ( 0.000000, 0.000000, 0.000157) 54 Ru ( 0.000000, 0.000000, -0.000970) 55 Ru ( 0.000000, 0.000000, -0.000009) 56 Ru ( 0.000000, 0.000000, -0.000035) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, -0.000022) 59 Ru ( 0.000000, 0.000000, 0.000267) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, 0.000197) 62 Ru ( 0.000000, 0.000000, 0.000140) 63 Ru ( 0.000000, 0.000000, -0.000025) 64 Ru ( 0.000000, 0.000000, 0.000026) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000257) 67 Ru ( 0.000000, 0.000000, 0.000044) 68 Ru ( 0.000000, 0.000000, 0.000242) 69 O ( 0.000000, 0.000000, 0.000118) 70 O ( 0.000000, 0.000000, 0.000078) 71 O ( 0.000000, 0.000000, 0.000089) 72 O ( 0.000000, 0.000000, -0.000009) 73 Ni ( 0.000000, 0.000000, 0.000564) 74 Ni ( 0.000000, 0.000000, 0.000889) 75 O ( 0.000000, 0.000000, -0.000008) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.581682 Potential: -562.915401 External: +0.000000 XC: -397.901266 Entropy (-ST): -0.428167 Local: +25.248184 -------------------------- Free energy: -536.414968 Extrapolated: -536.200885 Dipole-layer corrected work functions: 5.710233, 6.160752 eV Spin contamination: 0.002282 electrons Fermi level: -5.93549 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05939 0.30753 -6.05939 0.30753 0 347 -5.99623 0.25704 -5.99621 0.25702 0 348 -5.95052 0.19152 -5.95025 0.19109 0 349 -5.91404 0.13146 -5.91399 0.13138 1 346 -6.00475 0.26660 -6.00474 0.26659 1 347 -5.97019 0.22228 -5.97013 0.22220 1 348 -5.92816 0.15447 -5.92812 0.15440 1 349 -5.88895 0.09424 -5.88884 0.09410 No gap Forces in eV/Ang: 0 O -0.00461 0.03666 -0.35158 1 O 0.00187 -0.03201 0.50418 2 O -0.45663 -0.00511 -0.69909 3 O 0.45308 -0.00588 -0.69378 4 O 0.00039 -0.01190 -0.00298 5 O -0.01304 0.07133 0.27300 6 O 0.00661 0.01886 -0.04582 7 O -0.01641 0.01625 -0.05993 8 O -0.00647 0.03086 0.00005 9 O 0.00838 -0.00736 0.00024 10 O -0.00021 -0.00133 -0.00825 11 O -0.00002 0.00052 -0.01155 12 O -0.00276 0.06503 -0.01615 13 O -0.04499 -0.00050 0.00738 14 O -0.00962 -0.01518 -0.37619 15 O -0.00086 0.00205 0.46167 16 O -0.46296 -0.00097 -0.70632 17 O 0.46305 0.00090 -0.70488 18 O -0.00022 -0.00359 -0.00720 19 O -0.02294 -0.07759 0.41309 20 O -0.00973 -0.03121 -0.05641 21 O 0.00677 -0.04051 -0.06596 22 O -0.00637 0.03278 -0.03272 23 O 0.00711 0.01233 -0.01645 24 O -0.00513 -0.00256 -0.00661 25 O 0.00076 0.00100 -0.00846 26 O -0.03662 -0.01540 0.00657 27 O -0.02558 0.03033 -0.01013 28 O 0.05129 0.01218 -0.01675 29 O -0.00625 -0.03634 -0.35882 30 O -0.00106 0.01494 0.53532 31 O -0.45531 0.00601 -0.70121 32 O 0.45560 0.00405 -0.70046 33 O 0.00079 0.00657 -0.01055 34 O -0.02395 -0.01682 0.50059 35 O -0.01377 0.01547 -0.01395 36 O 0.01136 0.01859 -0.02813 37 O 0.00069 -0.01442 0.00079 38 O 0.00436 -0.00061 -0.01431 39 O 0.00027 0.00218 -0.00105 40 O -0.00025 -0.00414 -0.00223 41 O -0.00024 0.00208 0.00486 42 O -0.04504 -0.02053 -0.00990 43 O 0.04571 0.00437 -0.00031 44 O -0.00061 0.01521 1.33868 45 O -0.00389 0.00755 1.34236 46 O 0.00106 -0.00605 1.35624 47 Ru 0.00062 0.01099 1.65237 48 Ru 0.00040 -0.01716 -2.31869 49 Ru -0.00857 -0.00822 0.35546 50 Ru 0.02388 0.08095 -0.33311 51 Ru 0.00166 0.00755 0.01685 52 Ru -0.00342 -0.01465 0.00016 53 Ru -0.01128 -0.01493 -0.00688 54 Ru 0.03060 -0.06398 -0.01531 55 Ru -0.00006 -0.00303 1.68486 56 Ru 0.00258 0.01626 -2.31611 57 Ru -0.00268 0.03280 0.44763 58 Ru 0.02984 0.01227 -0.28696 59 Ru 0.00339 -0.00311 -0.02757 60 Ru 0.00490 0.04297 0.01178 61 Ru -0.00026 0.00053 0.06102 62 Ru 0.00090 -0.00977 1.67337 63 Ru -0.00085 -0.00062 -2.30082 64 Ru 0.00407 -0.05995 0.32953 65 Ru 0.01784 -0.09290 -0.38040 66 Ru 0.00371 -0.00564 -0.00388 67 Ru -0.00573 0.00585 0.00713 68 Ru -0.01410 -0.00468 0.01452 69 O 0.00410 -0.00627 -0.02043 70 O 0.00670 0.01327 -0.07474 71 O 0.00786 0.00237 0.00941 72 O 0.04149 0.01000 0.00409 73 Ni 0.00174 0.01019 -0.00920 74 Ni 0.00709 0.01039 -0.00650 75 O -0.01311 0.00873 -0.00720 76 H -0.00766 0.03497 -0.02350 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193343 0.002258 20.168348 ( 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 0.021591 -0.026414 23.325065 ( 0.0000, 0.0000, 0.0000) 9 O 3.186596 -0.005597 22.678128 ( 0.0000, 0.0000, 0.0000) 10 O 1.236418 1.551886 21.413353 ( 0.0000, 0.0000, 0.0000) 11 O 5.148758 1.549333 21.421210 ( 0.0000, 0.0000, 0.0000) 12 O -0.002259 0.021044 25.757682 ( 0.0000, 0.0000, 0.0000) 13 O 4.439946 1.530307 24.589784 ( 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 3.194147 3.106570 20.173168 ( 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 0.008401 3.073400 23.413614 ( 0.0000, 0.0000, 0.0000) 23 O 3.187338 3.063381 22.741880 ( 0.0000, 0.0000, 0.0000) 24 O 1.245267 4.642437 21.424021 ( 0.0000, 0.0000, 0.0000) 25 O 5.140828 4.643416 21.428656 ( 0.0000, 0.0000, 0.0000) 26 O -0.167798 3.133627 25.895992 ( 0.0000, 0.0000, 0.0000) 27 O 4.428874 4.760035 24.562337 ( 0.0000, 0.0000, 0.0000) 28 O 1.978176 4.731182 24.618850 ( 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 3.194647 6.204520 20.170190 ( 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 0.028508 6.234160 23.306725 ( 0.0000, 0.0000, 0.0000) 38 O 3.185629 6.217329 22.671599 ( 0.0000, 0.0000, 0.0000) 39 O 1.245218 7.769402 21.384885 ( 0.0000, 0.0000, 0.0000) 40 O 5.136629 7.765358 21.396316 ( 0.0000, 0.0000, 0.0000) 41 O 0.011465 6.267653 25.726486 ( 0.0000, 0.0000, 0.0000) 42 O 4.434144 7.795347 24.559783 ( 0.0000, 0.0000, 0.0000) 43 O 1.984607 7.795024 24.570192 ( 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 -0.005875 -0.011054 21.404657 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194598 1.547402 21.447570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210834 0.027759 24.855129 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014883 1.469360 24.620148 ( 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 -0.004649 3.105188 21.452044 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190120 4.667473 21.453844 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207918 3.217042 24.766732 ( 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 -0.007555 6.201061 21.439166 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186428 7.765574 21.440574 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210671 6.292848 24.902847 ( 0.0000, 0.0000, 0.0000) 69 O 3.217639 6.271689 26.584472 ( 0.0000, 0.0000, 0.0000) 70 O 3.316646 3.044347 26.452313 ( 0.0000, 0.0000, 0.0000) 71 O 3.214480 -0.040401 26.545723 ( 0.0000, 0.0000, 0.0000) 72 O 1.969212 1.560030 24.655888 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010956 7.753404 24.568225 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013106 4.755720 24.589580 ( 0.0000, 0.0000, 1.1000) 75 O 0.450984 3.084679 27.174511 ( 0.0000, 0.0000, 0.0000) 76 H -0.269794 3.434789 27.744696 ( 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 03:18:09 -3.49 +inf -537.154309 2 1 +0.0030 iter: 2 03:19:04 -2.29 -2.08 -551.018275 4 1 +0.0011 iter: 3 03:20:00 -2.67 -1.56 -536.934756 4 1 +0.0006 iter: 4 03:20:55 -2.86 -2.23 -536.272714 3 1 +0.0009 iter: 5 03:21:50 -3.25 -2.81 -536.216794 3 1 +0.0014 iter: 6 03:22:45 -4.28 -2.96 -536.207793 3 1 +0.0013 iter: 7 03:23:40 -4.56 -3.40 -536.200706 3 1 +0.0015 iter: 8 03:24:35 -5.06 -3.63 -536.200645 3 1 +0.0014 iter: 9 03:25:31 -5.46 -3.65 -536.204945 3 1 +0.0015 iter: 10 03:26:27 -5.68 -3.38 -536.200619 2 1 +0.0017 iter: 11 03:27:22 -6.08 -4.05 -536.200755 2 1 +0.0015 Converged after 11 iterations. Dipole moment: (-55.357587, -46.207517, -0.149109) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001340) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000013) 9 O ( 0.000000, 0.000000, -0.000012) 10 O ( 0.000000, 0.000000, 0.000014) 11 O ( 0.000000, 0.000000, 0.000014) 12 O ( 0.000000, 0.000000, -0.000270) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, -0.000005) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, -0.000013) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000037) 23 O ( 0.000000, 0.000000, -0.000010) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000008) 27 O ( 0.000000, 0.000000, 0.000006) 28 O ( 0.000000, 0.000000, 0.000011) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000007) 32 O ( 0.000000, 0.000000, 0.000007) 33 O ( 0.000000, 0.000000, 0.000006) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000053) 38 O ( 0.000000, 0.000000, -0.000005) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, 0.000015) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, 0.000043) 48 Ru ( 0.000000, 0.000000, 0.000100) 49 Ru ( 0.000000, 0.000000, 0.000004) 50 Ru ( 0.000000, 0.000000, -0.000066) 51 Ru ( 0.000000, 0.000000, 0.000083) 52 Ru ( 0.000000, 0.000000, -0.000053) 53 Ru ( 0.000000, 0.000000, 0.000140) 54 Ru ( 0.000000, 0.000000, -0.000939) 55 Ru ( 0.000000, 0.000000, -0.000012) 56 Ru ( 0.000000, 0.000000, -0.000058) 57 Ru ( 0.000000, 0.000000, 0.000010) 58 Ru ( 0.000000, 0.000000, -0.000026) 59 Ru ( 0.000000, 0.000000, 0.000249) 60 Ru ( 0.000000, 0.000000, 0.000017) 61 Ru ( 0.000000, 0.000000, 0.000172) 62 Ru ( 0.000000, 0.000000, 0.000144) 63 Ru ( 0.000000, 0.000000, -0.000023) 64 Ru ( 0.000000, 0.000000, 0.000019) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000240) 67 Ru ( 0.000000, 0.000000, 0.000054) 68 Ru ( 0.000000, 0.000000, 0.000198) 69 O ( 0.000000, 0.000000, 0.000099) 70 O ( 0.000000, 0.000000, 0.000072) 71 O ( 0.000000, 0.000000, 0.000081) 72 O ( 0.000000, 0.000000, -0.000010) 73 Ni ( 0.000000, 0.000000, 0.000543) 74 Ni ( 0.000000, 0.000000, 0.000865) 75 O ( 0.000000, 0.000000, -0.000012) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.089671 Potential: -563.319991 External: +0.000000 XC: -397.990518 Entropy (-ST): -0.428154 Local: +25.234159 -------------------------- Free energy: -536.414832 Extrapolated: -536.200755 Dipole-layer corrected work functions: 5.701717, 6.154102 eV Spin contamination: 0.002234 electrons Fermi level: -5.92791 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05193 0.30759 -6.05193 0.30759 0 347 -5.98879 0.25721 -5.98876 0.25718 0 348 -5.94307 0.19173 -5.94282 0.19134 0 349 -5.90668 0.13181 -5.90663 0.13173 1 346 -5.99731 0.26676 -5.99729 0.26674 1 347 -5.96235 0.22191 -5.96231 0.22184 1 348 -5.92005 0.15360 -5.92001 0.15353 1 349 -5.88148 0.09441 -5.88139 0.09428 No gap Forces in eV/Ang: 0 O -0.00474 0.03628 -0.36234 1 O 0.00169 -0.03179 0.48739 2 O -0.46795 -0.00500 -0.68010 3 O 0.46454 -0.00569 -0.67474 4 O 0.00150 -0.02009 -0.00624 5 O -0.01286 0.06824 0.26543 6 O 0.00733 0.01884 -0.05487 7 O -0.01703 0.01587 -0.06897 8 O -0.00316 0.05011 0.00208 9 O 0.01316 -0.00589 0.00393 10 O 0.00172 0.00138 -0.00617 11 O 0.00107 0.00257 -0.01134 12 O -0.00434 0.08829 -0.01683 13 O -0.05597 0.01491 -0.00015 14 O -0.01000 -0.01557 -0.38494 15 O -0.00081 0.00168 0.44415 16 O -0.47426 -0.00098 -0.68719 17 O 0.47442 0.00083 -0.68568 18 O -0.00078 -0.01060 -0.01875 19 O -0.02250 -0.07758 0.40363 20 O -0.00887 -0.03137 -0.06532 21 O 0.00577 -0.04053 -0.07427 22 O -0.00794 0.05325 -0.05769 23 O 0.00757 0.01789 -0.04334 24 O -0.00974 -0.00315 -0.00532 25 O 0.00088 0.00156 -0.00911 26 O -0.03737 -0.02044 0.04816 27 O -0.00284 0.04714 -0.01778 28 O 0.03864 0.02406 -0.02343 29 O -0.00617 -0.03621 -0.36865 30 O -0.00102 0.01479 0.51776 31 O -0.46703 0.00602 -0.68190 32 O 0.46735 0.00395 -0.68105 33 O -0.00097 0.00616 -0.01749 34 O -0.02357 -0.01613 0.49224 35 O -0.01410 0.01515 -0.02026 36 O 0.01161 0.01845 -0.03428 37 O 0.00845 -0.02868 0.00526 38 O 0.00324 -0.00494 -0.01782 39 O 0.00010 -0.00023 -0.00136 40 O 0.00357 -0.00846 -0.00403 41 O 0.00313 0.00556 0.00411 42 O -0.03751 -0.01758 -0.01359 43 O 0.04171 0.02316 -0.00554 44 O -0.00093 0.01532 1.37574 45 O -0.00408 0.00727 1.37988 46 O 0.00092 -0.00570 1.39379 47 Ru 0.00072 0.01082 1.69358 48 Ru 0.00053 -0.01677 -2.30328 49 Ru -0.00869 -0.01276 0.35198 50 Ru 0.02354 0.08397 -0.34967 51 Ru -0.00155 0.00888 0.02304 52 Ru -0.00157 -0.00060 0.00913 53 Ru -0.00206 -0.03164 -0.00884 54 Ru 0.03364 -0.03649 -0.00410 55 Ru -0.00004 -0.00312 1.72563 56 Ru 0.00259 0.01627 -2.30062 57 Ru -0.00274 0.03172 0.43919 58 Ru 0.03020 0.01109 -0.30373 59 Ru 0.00281 -0.00291 -0.02360 60 Ru 0.00511 0.02963 0.02250 61 Ru -0.01112 0.01278 -0.01119 62 Ru 0.00088 -0.00967 1.71439 63 Ru -0.00084 -0.00094 -2.28592 64 Ru 0.00361 -0.05558 0.32533 65 Ru 0.01800 -0.09465 -0.39347 66 Ru 0.00301 0.00596 0.00434 67 Ru -0.00621 0.00866 -0.00408 68 Ru -0.01088 -0.00568 -0.01048 69 O 0.00600 -0.00508 0.00211 70 O 0.01063 0.01490 -0.03232 71 O 0.01287 0.00185 0.01106 72 O 0.02567 0.01935 0.00560 73 Ni -0.00023 -0.00028 -0.00222 74 Ni 0.00235 0.00700 -0.00840 75 O -0.02429 0.01594 -0.04215 76 H 0.02251 0.02767 -0.05768 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O O Ru ORu OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193374 -0.007625 20.165556 ( 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 0.018380 -0.004854 23.321053 ( 0.0000, 0.0000, 0.0000) 9 O 3.191887 -0.005803 22.684546 ( 0.0000, 0.0000, 0.0000) 10 O 1.237752 1.554831 21.416437 ( 0.0000, 0.0000, 0.0000) 11 O 5.149196 1.551382 21.421951 ( 0.0000, 0.0000, 0.0000) 12 O -0.006812 0.045792 25.743864 ( 0.0000, 0.0000, 0.0000) 13 O 4.422688 1.536464 24.595358 ( 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 3.193597 3.102618 20.169475 ( 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 0.000993 3.095354 23.400800 ( 0.0000, 0.0000, 0.0000) 23 O 3.190347 3.067691 22.733107 ( 0.0000, 0.0000, 0.0000) 24 O 1.244222 4.638543 21.426444 ( 0.0000, 0.0000, 0.0000) 25 O 5.138615 4.642155 21.428005 ( 0.0000, 0.0000, 0.0000) 26 O -0.162112 3.127518 25.914152 ( 0.0000, 0.0000, 0.0000) 27 O 4.430516 4.769049 24.563209 ( 0.0000, 0.0000, 0.0000) 28 O 1.998162 4.739728 24.613417 ( 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 3.194424 6.208046 20.164156 ( 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 0.028398 6.236440 23.300352 ( 0.0000, 0.0000, 0.0000) 38 O 3.187012 6.214800 22.674616 ( 0.0000, 0.0000, 0.0000) 39 O 1.244247 7.768414 21.388036 ( 0.0000, 0.0000, 0.0000) 40 O 5.140393 7.762878 21.398249 ( 0.0000, 0.0000, 0.0000) 41 O 0.010902 6.276995 25.727478 ( 0.0000, 0.0000, 0.0000) 42 O 4.423035 7.798467 24.560024 ( 0.0000, 0.0000, 0.0000) 43 O 1.996473 7.803305 24.575850 ( 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 -0.003351 -0.009656 21.399375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196050 1.542400 21.444386 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201279 0.042230 24.859713 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010473 1.461464 24.613394 ( 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 -0.005255 3.107343 21.459991 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188701 4.666747 21.449257 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208695 3.223192 24.780606 ( 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 -0.006490 6.194522 21.435188 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189324 7.762486 21.447080 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216498 6.303906 24.906723 ( 0.0000, 0.0000, 0.0000) 69 O 3.223339 6.270558 26.574449 ( 0.0000, 0.0000, 0.0000) 70 O 3.325758 3.058109 26.420646 ( 0.0000, 0.0000, 0.0000) 71 O 3.219152 -0.038844 26.557510 ( 0.0000, 0.0000, 0.0000) 72 O 1.975634 1.569775 24.659024 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010659 7.767511 24.558246 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.023116 4.774374 24.581338 ( 0.0000, 0.0000, 1.1000) 75 O 0.423002 3.084133 27.153561 ( 0.0000, 0.0000, 0.0000) 76 H -0.292001 3.468056 27.744318 ( 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 03:29:53 -1.54 +inf -539.780185 4 1 +0.0003 iter: 2 03:30:48 -1.68 -1.87 -571.453408 36 1 +0.0002 iter: 3 03:31:43 -1.85 -1.37 -539.393836 4 1 +0.0003 iter: 4 03:32:38 -2.84 -1.90 -536.836817 3 1 +0.0001 iter: 5 03:33:34 -3.47 -2.34 -536.562846 3 1 +0.0001 iter: 6 03:34:29 -3.00 -2.41 -536.587319 4 1 +0.0005 iter: 7 03:35:24 -3.54 -2.22 -536.142826 3 1 +0.0004 iter: 8 03:36:19 -3.66 -2.73 -536.123497 3 1 +0.0005 iter: 9 03:37:15 -4.17 -2.66 -536.096983 3 1 +0.0006 iter: 10 03:38:10 -4.04 -2.78 -536.085945 3 1 +0.0007 iter: 11 03:39:05 -4.64 -2.91 -536.088472 2 1 +0.0008 iter: 12 03:40:02 -4.33 -2.82 -536.075696 3 1 +0.0007 iter: 13 03:40:57 -4.23 -3.02 -536.070329 2 1 +0.0008 iter: 14 03:41:52 -3.95 -3.07 -536.065777 3 1 +0.0007 iter: 15 03:42:47 -3.96 -3.11 -536.076919 2 1 +0.0010 iter: 16 03:43:43 -4.11 -2.88 -536.060406 3 1 +0.0008 iter: 17 03:44:38 -4.43 -3.29 -536.059257 2 1 +0.0008 iter: 18 03:45:33 -4.59 -3.39 -536.058851 2 1 +0.0009 iter: 19 03:46:28 -4.85 -3.45 -536.059908 2 1 +0.0007 iter: 20 03:47:24 -5.42 -3.22 -536.058821 2 1 +0.0009 iter: 21 03:48:19 -5.58 -3.48 -536.058061 2 1 +0.0009 iter: 22 03:49:14 -5.46 -3.60 -536.057989 2 1 +0.0008 iter: 23 03:50:09 -5.73 -3.65 -536.057471 2 1 +0.0008 iter: 24 03:51:05 -6.27 -3.61 -536.058356 2 1 +0.0009 iter: 25 03:52:00 -6.00 -3.62 -536.057781 2 1 +0.0009 iter: 26 03:52:55 -5.66 -3.77 -536.057680 2 1 +0.0010 iter: 27 03:53:50 -5.59 -3.82 -536.057281 2 1 +0.0007 iter: 28 03:54:45 -6.15 -3.66 -536.058236 2 1 +0.0009 iter: 29 03:55:41 -5.86 -3.72 -536.057487 2 1 +0.0007 iter: 30 03:56:36 -5.48 -3.94 -536.057375 2 1 +0.0010 iter: 31 03:57:31 -5.57 -3.96 -536.057134 2 1 +0.0006 iter: 32 03:58:26 -6.18 -3.81 -536.058544 2 1 +0.0009 iter: 33 03:59:22 -5.88 -3.71 -536.057263 2 1 +0.0007 iter: 34 04:00:17 -5.94 -4.01 -536.057229 2 1 +0.0014 iter: 35 04:01:12 -6.09 -4.03 -536.057146 2 1 +0.0009 Converged after 35 iterations. Dipole moment: (-55.426678, -50.018921, -0.101828) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000896) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000009) 1 O ( 0.000000, 0.000000, -0.000006) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000003) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, -0.000017) 9 O ( 0.000000, 0.000000, -0.000012) 10 O ( 0.000000, 0.000000, 0.000014) 11 O ( 0.000000, 0.000000, 0.000014) 12 O ( 0.000000, 0.000000, -0.000302) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, -0.000017) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000054) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, 0.000009) 28 O ( 0.000000, 0.000000, 0.000013) 29 O ( 0.000000, 0.000000, 0.000009) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000009) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000061) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000007) 44 O ( 0.000000, 0.000000, 0.000042) 45 O ( 0.000000, 0.000000, -0.000012) 46 O ( 0.000000, 0.000000, -0.000079) 47 Ru ( 0.000000, 0.000000, 0.000056) 48 Ru ( 0.000000, 0.000000, 0.000432) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000062) 51 Ru ( 0.000000, 0.000000, 0.000072) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000159) 54 Ru ( 0.000000, 0.000000, -0.000988) 55 Ru ( 0.000000, 0.000000, 0.000012) 56 Ru ( 0.000000, 0.000000, -0.000484) 57 Ru ( 0.000000, 0.000000, 0.000005) 58 Ru ( 0.000000, 0.000000, -0.000041) 59 Ru ( 0.000000, 0.000000, 0.000263) 60 Ru ( 0.000000, 0.000000, 0.000030) 61 Ru ( 0.000000, 0.000000, 0.000160) 62 Ru ( 0.000000, 0.000000, 0.000214) 63 Ru ( 0.000000, 0.000000, -0.000160) 64 Ru ( 0.000000, 0.000000, 0.000027) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000153) 67 Ru ( 0.000000, 0.000000, 0.000014) 68 Ru ( 0.000000, 0.000000, 0.000167) 69 O ( 0.000000, 0.000000, 0.000073) 70 O ( 0.000000, 0.000000, 0.000053) 71 O ( 0.000000, 0.000000, 0.000092) 72 O ( 0.000000, 0.000000, -0.000007) 73 Ni ( 0.000000, 0.000000, 0.000522) 74 Ni ( 0.000000, 0.000000, 0.000647) 75 O ( 0.000000, 0.000000, -0.000008) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +410.691588 Potential: -571.829878 External: +0.000000 XC: -399.826910 Entropy (-ST): -0.429778 Local: +25.122942 -------------------------- Free energy: -536.272035 Extrapolated: -536.057146 Dipole-layer corrected work functions: 5.708369, 6.017307 eV Spin contamination: 0.002923 electrons Fermi level: -5.86284 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.98566 0.30701 -5.98565 0.30701 0 347 -5.92102 0.25400 -5.92105 0.25403 0 348 -5.88058 0.19593 -5.88036 0.19558 0 349 -5.84293 0.13392 -5.84290 0.13387 1 346 -5.93012 0.26447 -5.93015 0.26450 1 347 -5.89248 0.21466 -5.89249 0.21468 1 348 -5.85448 0.15277 -5.85444 0.15270 1 349 -5.81838 0.09710 -5.81831 0.09699 No gap Forces in eV/Ang: 0 O -0.00440 0.03164 -0.35810 1 O 0.00140 -0.02976 0.49539 2 O -0.45929 -0.00558 -0.69330 3 O 0.45555 -0.00549 -0.68804 4 O 0.01683 0.08867 0.06840 5 O -0.00472 0.05464 0.24470 6 O 0.00878 0.01555 -0.05192 7 O -0.01758 0.01086 -0.06498 8 O 0.00665 -0.38760 -0.10103 9 O -0.03368 -0.02248 -0.05142 10 O 0.03018 -0.00126 -0.04181 11 O -0.02032 -0.01346 -0.04880 12 O -0.00629 -0.46531 0.36698 13 O 0.33529 -0.00638 -0.03764 14 O -0.00939 -0.02019 -0.37319 15 O -0.00145 0.00240 0.44827 16 O -0.46508 -0.00029 -0.69940 17 O 0.46445 0.00142 -0.69873 18 O 0.01091 0.02119 0.04973 19 O -0.01997 -0.08613 0.43301 20 O -0.00463 -0.03348 -0.06167 21 O 0.00144 -0.04330 -0.07068 22 O 0.06024 -0.25143 0.32029 23 O -0.01612 -0.01854 0.02399 24 O 0.05809 0.06423 -0.04864 25 O 0.00942 0.03085 -0.02909 26 O -0.61366 0.09997 -1.44736 27 O 0.06116 -0.00913 -0.02582 28 O -0.31364 -0.04639 -0.01816 29 O -0.00608 -0.03642 -0.36499 30 O -0.00011 0.01310 0.52650 31 O -0.45799 0.00611 -0.69524 32 O 0.45847 0.00349 -0.69405 33 O 0.00157 -0.02059 0.11310 34 O -0.02399 -0.02901 0.47379 35 O -0.00581 0.01358 -0.02908 36 O 0.00284 0.01838 -0.04462 37 O 0.01896 0.08053 0.03654 38 O -0.00491 0.00540 -0.06779 39 O 0.05220 -0.01252 -0.02742 40 O -0.03091 0.00753 -0.03200 41 O 0.02938 0.05694 -0.09880 42 O 0.21151 0.15827 0.00131 43 O -0.30048 0.03857 -0.06390 44 O -0.00267 0.01683 1.33273 45 O -0.00462 0.00721 1.33341 46 O 0.00114 -0.00474 1.34837 47 Ru 0.00084 0.01039 1.67759 48 Ru 0.00338 -0.01599 -2.32939 49 Ru -0.00935 -0.04576 0.34933 50 Ru 0.01868 0.12542 -0.35356 51 Ru -0.03929 0.04009 0.01141 52 Ru 0.02415 0.07688 0.08098 53 Ru 0.12896 -0.22318 0.24599 54 Ru 0.00364 0.92611 -0.12820 55 Ru 0.00012 -0.00358 1.70757 56 Ru 0.00347 0.01636 -2.32760 57 Ru -0.00246 0.02059 0.41610 58 Ru 0.03151 -0.01509 -0.31007 59 Ru -0.02176 -0.01974 -0.16322 60 Ru 0.02392 -0.01668 0.10239 61 Ru -0.04165 0.36573 -2.07854 62 Ru 0.00075 -0.00980 1.69695 63 Ru 0.00002 -0.00303 -2.31904 64 Ru 0.00379 -0.02464 0.30445 65 Ru 0.01547 -0.09697 -0.39836 66 Ru -0.01696 0.13313 0.00136 67 Ru -0.00501 0.02528 -0.05672 68 Ru 0.08922 -0.06341 -0.61413 69 O -0.02869 -0.02666 0.67515 70 O 0.09782 -0.21260 2.04010 71 O -0.01655 0.05409 -0.26827 72 O -0.29382 -0.02073 0.00513 73 Ni -0.00569 -0.20098 0.11936 74 Ni -0.09279 -0.21300 0.11436 75 O -0.00590 0.22719 1.85954 76 H 0.63941 -0.33449 -0.49607 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193417 0.001328 20.168092 ( 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 0.021532 -0.023989 23.324153 ( 0.0000, 0.0000, 0.0000) 9 O 3.187133 -0.005452 22.679067 ( 0.0000, 0.0000, 0.0000) 10 O 1.236824 1.552241 21.413789 ( 0.0000, 0.0000, 0.0000) 11 O 5.148912 1.549508 21.421431 ( 0.0000, 0.0000, 0.0000) 12 O -0.002794 0.022966 25.756762 ( 0.0000, 0.0000, 0.0000) 13 O 4.438134 1.532101 24.590142 ( 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 3.194083 3.105858 20.171996 ( 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 0.007596 3.075820 23.412453 ( 0.0000, 0.0000, 0.0000) 23 O 3.187519 3.063506 22.740166 ( 0.0000, 0.0000, 0.0000) 24 O 1.244886 4.642282 21.424280 ( 0.0000, 0.0000, 0.0000) 25 O 5.140477 4.643511 21.428611 ( 0.0000, 0.0000, 0.0000) 26 O -0.167361 3.134195 25.897707 ( 0.0000, 0.0000, 0.0000) 27 O 4.430544 4.761172 24.562483 ( 0.0000, 0.0000, 0.0000) 28 O 1.979047 4.732361 24.618518 ( 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 3.194554 6.204432 20.169655 ( 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 0.028770 6.234627 23.305886 ( 0.0000, 0.0000, 0.0000) 38 O 3.185742 6.216513 22.672314 ( 0.0000, 0.0000, 0.0000) 39 O 1.245133 7.769105 21.385155 ( 0.0000, 0.0000, 0.0000) 40 O 5.137339 7.764977 21.396404 ( 0.0000, 0.0000, 0.0000) 41 O 0.011562 6.268832 25.726616 ( 0.0000, 0.0000, 0.0000) 42 O 4.434067 7.796882 24.560087 ( 0.0000, 0.0000, 0.0000) 43 O 1.985532 7.797139 24.570797 ( 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 -0.005786 -0.010888 21.404239 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194868 1.547642 21.447553 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210452 0.028326 24.855460 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014109 1.471457 24.619956 ( 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 -0.004801 3.105387 21.453117 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189998 4.666306 21.453472 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207678 3.218358 24.762863 ( 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 -0.007549 6.201142 21.439022 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186755 7.765413 21.440400 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211641 6.294010 24.900915 ( 0.0000, 0.0000, 0.0000) 69 O 3.218276 6.271821 26.585452 ( 0.0000, 0.0000, 0.0000) 70 O 3.317744 3.045477 26.452941 ( 0.0000, 0.0000, 0.0000) 71 O 3.215048 -0.040297 26.546907 ( 0.0000, 0.0000, 0.0000) 72 O 1.967794 1.561535 24.656234 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010763 7.754217 24.567758 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013606 4.756960 24.588949 ( 0.0000, 0.0000, 1.1000) 75 O 0.448432 3.084838 27.173725 ( 0.0000, 0.0000, 0.0000) 76 H -0.270672 3.437148 27.743220 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:03:43 -1.49 +inf -540.503578 4 1 +0.0022 iter: 2 04:04:38 -1.62 -1.80 -583.180419 3 1 +0.0027 iter: 3 04:05:33 -1.86 -1.32 -536.513352 36 1 +0.0010 iter: 4 04:06:28 -2.50 -2.42 -536.438613 2 1 +0.0013 iter: 5 04:07:23 -3.21 -2.42 -536.331306 3 1 +0.0012 iter: 6 04:08:19 -3.35 -2.64 -536.252108 3 1 +0.0011 iter: 7 04:09:14 -3.77 -2.84 -536.239280 2 1 +0.0012 iter: 8 04:10:09 -4.08 -2.88 -536.276830 3 1 +0.0009 iter: 9 04:11:04 -4.04 -2.67 -536.227837 2 1 +0.0009 iter: 10 04:12:00 -4.00 -2.93 -536.223419 2 1 +0.0010 iter: 11 04:12:55 -4.02 -2.94 -536.211692 3 1 +0.0010 iter: 12 04:13:50 -4.35 -3.05 -536.214174 2 1 +0.0010 iter: 13 04:14:45 -4.17 -3.03 -536.206304 3 1 +0.0011 iter: 14 04:15:41 -3.97 -3.20 -536.203272 3 1 +0.0012 iter: 15 04:16:36 -4.00 -3.30 -536.203368 3 1 +0.0015 iter: 16 04:17:31 -4.83 -3.19 -536.212552 3 1 +0.0013 iter: 17 04:18:26 -4.55 -3.06 -536.201392 3 1 +0.0013 iter: 18 04:19:22 -4.68 -3.38 -536.200936 3 1 +0.0014 iter: 19 04:20:17 -4.84 -3.39 -536.200844 2 1 +0.0019 iter: 20 04:21:12 -5.03 -3.35 -536.221499 3 1 +0.0019 iter: 21 04:22:07 -4.87 -2.96 -536.200005 3 1 +0.0022 iter: 22 04:23:03 -5.22 -3.58 -536.199923 2 1 +0.0023 iter: 23 04:23:58 -5.27 -3.65 -536.199813 2 1 +0.0018 iter: 24 04:24:53 -5.21 -3.71 -536.202848 3 1 +0.0017 iter: 25 04:25:48 -5.86 -3.41 -536.199820 2 1 +0.0019 iter: 26 04:26:44 -5.88 -3.82 -536.199974 2 1 +0.0020 iter: 27 04:27:39 -5.46 -3.88 -536.199972 2 1 +0.0020 iter: 28 04:28:34 -5.52 -3.94 -536.200398 2 1 +0.0021 iter: 29 04:29:29 -6.16 -3.80 -536.199614 2 1 +0.0022 iter: 30 04:30:25 -5.77 -3.63 -536.199653 3 1 +0.0020 iter: 31 04:31:20 -5.98 -4.21 -536.199629 2 1 +0.0021 iter: 32 04:32:15 -6.02 -4.23 -536.199763 2 1 +0.0018 Converged after 32 iterations. Dipole moment: (-55.339958, -46.547073, -0.151430) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001617) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000008) 1 O ( 0.000000, 0.000000, 0.000004) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000015) 9 O ( 0.000000, 0.000000, -0.000015) 10 O ( 0.000000, 0.000000, 0.000021) 11 O ( 0.000000, 0.000000, 0.000019) 12 O ( 0.000000, 0.000000, -0.000353) 13 O ( 0.000000, 0.000000, -0.000009) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, 0.000009) 17 O ( 0.000000, 0.000000, 0.000010) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, -0.000019) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000058) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000014) 29 O ( 0.000000, 0.000000, 0.000013) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000011) 32 O ( 0.000000, 0.000000, 0.000011) 33 O ( 0.000000, 0.000000, 0.000008) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000070) 38 O ( 0.000000, 0.000000, -0.000006) 39 O ( 0.000000, 0.000000, 0.000005) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, -0.000019) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, 0.000016) 47 Ru ( 0.000000, 0.000000, 0.000084) 48 Ru ( 0.000000, 0.000000, -0.000053) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000075) 51 Ru ( 0.000000, 0.000000, 0.000099) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, 0.000177) 54 Ru ( 0.000000, 0.000000, -0.001162) 55 Ru ( 0.000000, 0.000000, 0.000037) 56 Ru ( 0.000000, 0.000000, 0.000050) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000046) 59 Ru ( 0.000000, 0.000000, 0.000351) 60 Ru ( 0.000000, 0.000000, 0.000026) 61 Ru ( 0.000000, 0.000000, 0.000131) 62 Ru ( 0.000000, 0.000000, 0.000210) 63 Ru ( 0.000000, 0.000000, 0.000023) 64 Ru ( 0.000000, 0.000000, 0.000031) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000228) 67 Ru ( 0.000000, 0.000000, 0.000027) 68 Ru ( 0.000000, 0.000000, 0.000258) 69 O ( 0.000000, 0.000000, 0.000123) 70 O ( 0.000000, 0.000000, 0.000033) 71 O ( 0.000000, 0.000000, 0.000103) 72 O ( 0.000000, 0.000000, -0.000010) 73 Ni ( 0.000000, 0.000000, 0.000655) 74 Ni ( 0.000000, 0.000000, 0.000894) 75 O ( 0.000000, 0.000000, -0.000009) 76 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +398.705364 Potential: -562.060582 External: +0.000000 XC: -397.877023 Entropy (-ST): -0.427890 Local: +25.246423 -------------------------- Free energy: -536.413708 Extrapolated: -536.199763 Dipole-layer corrected work functions: 5.706274, 6.165701 eV Spin contamination: 0.002560 electrons Fermi level: -5.93599 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05968 0.30743 -6.05968 0.30743 0 347 -5.99689 0.25724 -5.99686 0.25721 0 348 -5.95031 0.19038 -5.95002 0.18991 0 349 -5.91552 0.13303 -5.91547 0.13295 1 346 -6.00551 0.26689 -6.00549 0.26686 1 347 -5.97056 0.22209 -5.97051 0.22203 1 348 -5.92842 0.15408 -5.92836 0.15398 1 349 -5.88919 0.09390 -5.88908 0.09376 No gap Forces in eV/Ang: 0 O -0.00451 0.03590 -0.35173 1 O 0.00165 -0.03270 0.49885 2 O -0.45799 -0.00540 -0.69154 3 O 0.45454 -0.00603 -0.68600 4 O 0.00085 0.01279 0.01707 5 O -0.01110 0.07221 0.26290 6 O 0.00975 0.01682 -0.04947 7 O -0.01950 0.01338 -0.06283 8 O 0.00592 -0.02319 -0.01013 9 O 0.00092 -0.00324 -0.02866 10 O -0.00134 -0.00420 -0.00883 11 O -0.00242 -0.00217 -0.01661 12 O 0.00080 0.00171 0.03265 13 O 0.01768 0.02174 -0.03664 14 O -0.01053 -0.01591 -0.37821 15 O -0.00072 0.00150 0.45487 16 O -0.46429 -0.00064 -0.69876 17 O 0.46435 0.00118 -0.69736 18 O 0.00162 0.00475 -0.00485 19 O -0.02280 -0.07720 0.42255 20 O -0.00713 -0.03081 -0.05949 21 O 0.00386 -0.03969 -0.06788 22 O -0.00333 -0.02098 0.06982 23 O 0.00081 0.00303 0.02380 24 O 0.01249 0.01125 -0.02420 25 O -0.00020 0.00688 -0.02206 26 O -0.18257 0.02383 -0.29343 27 O -0.00834 0.01051 -0.03863 28 O -0.00828 0.00428 -0.04333 29 O -0.00589 -0.03635 -0.35907 30 O -0.00088 0.01523 0.52931 31 O -0.45670 0.00609 -0.69344 32 O 0.45701 0.00396 -0.69248 33 O -0.00109 -0.00754 0.01610 34 O -0.02155 -0.02088 0.49487 35 O -0.00928 0.01533 -0.02219 36 O 0.00646 0.01849 -0.03568 37 O 0.01039 0.02346 0.02249 38 O -0.00113 0.00693 -0.03489 39 O 0.00922 0.00715 0.01068 40 O -0.01091 0.00321 0.00345 41 O 0.00868 0.02056 -0.00273 42 O 0.00212 -0.01294 -0.01103 43 O -0.01686 -0.00712 -0.01048 44 O -0.00106 0.01515 1.34972 45 O -0.00411 0.00757 1.35460 46 O 0.00112 -0.00519 1.36737 47 Ru 0.00070 0.01111 1.67712 48 Ru 0.00077 -0.01590 -2.31046 49 Ru -0.00908 -0.00986 0.34935 50 Ru 0.02327 0.08355 -0.34187 51 Ru 0.00869 0.00949 0.03959 52 Ru -0.00446 -0.05124 0.00270 53 Ru -0.01710 -0.01213 0.03735 54 Ru 0.01359 0.03090 -0.05288 55 Ru -0.00006 -0.00306 1.70867 56 Ru 0.00256 0.01525 -2.30780 57 Ru -0.00284 0.03209 0.43368 58 Ru 0.03083 0.01057 -0.29428 59 Ru 0.00398 -0.00934 -0.06805 60 Ru -0.00291 0.08216 0.00792 61 Ru 0.02345 -0.01089 0.12348 62 Ru 0.00087 -0.01007 1.69827 63 Ru -0.00075 -0.00078 -2.29216 64 Ru 0.00262 -0.05989 0.32072 65 Ru 0.01830 -0.09411 -0.39294 66 Ru 0.00846 0.00853 -0.00555 67 Ru -0.01367 0.00510 0.02231 68 Ru -0.01372 0.00122 0.09709 69 O -0.00218 0.01504 -0.09793 70 O -0.00412 0.02999 -0.10723 71 O 0.00032 -0.00095 -0.05088 72 O 0.01860 0.01757 -0.03796 73 Ni 0.01111 0.01389 -0.00148 74 Ni 0.00004 -0.02408 0.01087 75 O 0.07992 0.01937 0.27817 76 H -0.00691 0.03490 -0.01405 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193446 0.001515 20.168301 ( 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 0.021809 -0.024323 23.324220 ( 0.0000, 0.0000, 0.0000) 9 O 3.187116 -0.005392 22.678686 ( 0.0000, 0.0000, 0.0000) 10 O 1.236807 1.552231 21.413797 ( 0.0000, 0.0000, 0.0000) 11 O 5.148923 1.549509 21.421377 ( 0.0000, 0.0000, 0.0000) 12 O -0.002733 0.022765 25.757459 ( 0.0000, 0.0000, 0.0000) 13 O 4.438585 1.532630 24.589341 ( 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 3.194096 3.105871 20.171818 ( 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 0.007666 3.075373 23.413242 ( 0.0000, 0.0000, 0.0000) 23 O 3.187416 3.063465 22.740237 ( 0.0000, 0.0000, 0.0000) 24 O 1.244964 4.642467 21.424070 ( 0.0000, 0.0000, 0.0000) 25 O 5.140543 4.643597 21.428431 ( 0.0000, 0.0000, 0.0000) 26 O -0.169133 3.134480 25.895838 ( 0.0000, 0.0000, 0.0000) 27 O 4.431083 4.761306 24.561794 ( 0.0000, 0.0000, 0.0000) 28 O 1.978008 4.732505 24.618004 ( 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 3.194484 6.204238 20.169855 ( 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 0.029110 6.234775 23.306377 ( 0.0000, 0.0000, 0.0000) 38 O 3.185640 6.216588 22.671939 ( 0.0000, 0.0000, 0.0000) 39 O 1.245199 7.769161 21.385313 ( 0.0000, 0.0000, 0.0000) 40 O 5.137289 7.765003 21.396437 ( 0.0000, 0.0000, 0.0000) 41 O 0.011781 6.269066 25.726542 ( 0.0000, 0.0000, 0.0000) 42 O 4.434796 7.796848 24.559955 ( 0.0000, 0.0000, 0.0000) 43 O 1.984675 7.797262 24.570545 ( 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 -0.005748 -0.010873 21.404741 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194899 1.547476 21.447852 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210549 0.028074 24.855957 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014007 1.472730 24.619882 ( 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 -0.004786 3.105311 21.452761 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189840 4.666498 21.453759 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207676 3.218282 24.763086 ( 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 -0.007482 6.201589 21.439208 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186612 7.765433 21.440383 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211602 6.294039 24.902075 ( 0.0000, 0.0000, 0.0000) 69 O 3.218200 6.272189 26.584358 ( 0.0000, 0.0000, 0.0000) 70 O 3.317512 3.045743 26.452572 ( 0.0000, 0.0000, 0.0000) 71 O 3.215026 -0.040375 26.546013 ( 0.0000, 0.0000, 0.0000) 72 O 1.967374 1.561751 24.655664 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010902 7.754045 24.568059 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013451 4.756458 24.589122 ( 0.0000, 0.0000, 1.1000) 75 O 0.449755 3.084883 27.175478 ( 0.0000, 0.0000, 0.0000) 76 H -0.270285 3.436886 27.742710 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:34:46 -3.29 +inf -538.275786 3 1 +0.0039 iter: 2 04:35:42 -1.88 -1.90 -572.388745 5 1 +0.0034 iter: 3 04:36:37 -2.31 -1.35 -537.639289 4 1 +0.0010 iter: 4 04:37:32 -2.69 -2.09 -536.467972 3 1 +0.0010 iter: 5 04:38:28 -2.70 -2.52 -536.389375 3 1 +0.0017 iter: 6 04:39:23 -3.86 -2.44 -536.239854 3 1 +0.0012 iter: 7 04:40:19 -4.55 -2.96 -536.218029 3 1 +0.0013 iter: 8 04:41:14 -4.55 -3.13 -536.203508 2 1 +0.0015 iter: 9 04:42:10 -5.25 -3.52 -536.204657 2 1 +0.0016 iter: 10 04:43:05 -5.16 -3.49 -536.201246 2 1 +0.0018 iter: 11 04:44:00 -5.53 -3.61 -536.201202 2 1 +0.0016 iter: 12 04:44:56 -5.80 -3.87 -536.201097 2 1 +0.0015 iter: 13 04:45:51 -6.05 -3.92 -536.201509 2 1 +0.0014 iter: 14 04:46:47 -6.55 -3.86 -536.200890 2 1 +0.0014 iter: 15 04:47:42 -6.48 -3.91 -536.201213 2 1 +0.0014 iter: 16 04:48:37 -6.25 -3.95 -536.201084 2 1 +0.0015 iter: 17 04:49:33 -6.47 -4.06 -536.200937 2 1 +0.0016 Converged after 17 iterations. Dipole moment: (-55.297247, -46.494967, -0.150323) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001466) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000003) 3 O ( 0.000000, 0.000000, 0.000003) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000014) 9 O ( 0.000000, 0.000000, -0.000013) 10 O ( 0.000000, 0.000000, 0.000018) 11 O ( 0.000000, 0.000000, 0.000017) 12 O ( 0.000000, 0.000000, -0.000315) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000007) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, -0.000016) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000045) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, 0.000011) 28 O ( 0.000000, 0.000000, 0.000016) 29 O ( 0.000000, 0.000000, 0.000009) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000009) 32 O ( 0.000000, 0.000000, 0.000008) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000064) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000018) 42 O ( 0.000000, 0.000000, 0.000012) 43 O ( 0.000000, 0.000000, 0.000007) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, 0.000010) 47 Ru ( 0.000000, 0.000000, 0.000076) 48 Ru ( 0.000000, 0.000000, -0.000041) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000068) 51 Ru ( 0.000000, 0.000000, 0.000091) 52 Ru ( 0.000000, 0.000000, -0.000022) 53 Ru ( 0.000000, 0.000000, 0.000162) 54 Ru ( 0.000000, 0.000000, -0.001044) 55 Ru ( 0.000000, 0.000000, 0.000023) 56 Ru ( 0.000000, 0.000000, 0.000025) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000033) 59 Ru ( 0.000000, 0.000000, 0.000287) 60 Ru ( 0.000000, 0.000000, 0.000029) 61 Ru ( 0.000000, 0.000000, 0.000156) 62 Ru ( 0.000000, 0.000000, 0.000149) 63 Ru ( 0.000000, 0.000000, 0.000015) 64 Ru ( 0.000000, 0.000000, 0.000015) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000237) 67 Ru ( 0.000000, 0.000000, 0.000035) 68 Ru ( 0.000000, 0.000000, 0.000226) 69 O ( 0.000000, 0.000000, 0.000102) 70 O ( 0.000000, 0.000000, 0.000048) 71 O ( 0.000000, 0.000000, 0.000090) 72 O ( 0.000000, 0.000000, -0.000008) 73 Ni ( 0.000000, 0.000000, 0.000606) 74 Ni ( 0.000000, 0.000000, 0.000904) 75 O ( 0.000000, 0.000000, -0.000009) 76 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.006494 Potential: -563.273057 External: +0.000000 XC: -397.952975 Entropy (-ST): -0.427801 Local: +25.232501 -------------------------- Free energy: -536.414838 Extrapolated: -536.200937 Dipole-layer corrected work functions: 5.705890, 6.161957 eV Spin contamination: 0.002327 electrons Fermi level: -5.93392 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05767 0.30746 -6.05768 0.30746 0 347 -5.99456 0.25693 -5.99454 0.25691 0 348 -5.94898 0.19157 -5.94871 0.19114 0 349 -5.91323 0.13266 -5.91318 0.13259 1 346 -6.00317 0.26660 -6.00316 0.26659 1 347 -5.96863 0.22229 -5.96859 0.22223 1 348 -5.92631 0.15400 -5.92626 0.15392 1 349 -5.88710 0.09387 -5.88700 0.09374 No gap Forces in eV/Ang: 0 O -0.00450 0.03685 -0.36296 1 O 0.00159 -0.03234 0.49448 2 O -0.46466 -0.00518 -0.68396 3 O 0.46122 -0.00578 -0.67859 4 O 0.00201 0.00873 0.01208 5 O -0.01246 0.06797 0.25434 6 O 0.00777 0.01751 -0.05189 7 O -0.01748 0.01437 -0.06596 8 O 0.00137 -0.03326 -0.00550 9 O 0.00124 -0.00487 -0.03159 10 O -0.00417 0.00108 -0.01068 11 O -0.00043 0.00023 -0.01295 12 O 0.00239 0.03284 0.02754 13 O 0.00266 -0.00682 -0.00870 14 O -0.00988 -0.01448 -0.38528 15 O -0.00085 0.00150 0.45120 16 O -0.47105 -0.00088 -0.69108 17 O 0.47119 0.00099 -0.68964 18 O 0.00364 0.00088 0.00070 19 O -0.02267 -0.07874 0.42690 20 O -0.00831 -0.03117 -0.06236 21 O 0.00530 -0.04059 -0.07181 22 O 0.00616 -0.02582 0.03762 23 O -0.00321 0.00277 0.00444 24 O 0.00819 0.00568 -0.00812 25 O 0.00670 0.00299 -0.00514 26 O -0.11157 0.01409 -0.28217 27 O -0.02534 0.03151 -0.02166 28 O -0.00989 0.01305 -0.01544 29 O -0.00611 -0.03767 -0.36963 30 O -0.00089 0.01498 0.52450 31 O -0.46347 0.00612 -0.68610 32 O 0.46395 0.00393 -0.68529 33 O 0.00120 -0.00655 0.01586 34 O -0.02374 -0.01393 0.48999 35 O -0.01328 0.01485 -0.01689 36 O 0.01076 0.01868 -0.03160 37 O 0.00354 0.01275 0.01093 38 O 0.00268 0.00299 -0.04516 39 O 0.00590 0.00407 -0.00474 40 O -0.00746 0.00089 -0.00575 41 O 0.00386 0.01483 -0.01350 42 O -0.01550 -0.00047 -0.01709 43 O -0.00070 -0.00487 -0.01635 44 O -0.00109 0.01469 1.36034 45 O -0.00402 0.00767 1.36387 46 O 0.00095 -0.00487 1.37818 47 Ru 0.00068 0.01098 1.67098 48 Ru 0.00063 -0.01594 -2.31175 49 Ru -0.00838 -0.01297 0.35500 50 Ru 0.02341 0.08621 -0.34381 51 Ru 0.00410 0.00943 0.01104 52 Ru -0.00095 -0.03387 -0.01950 53 Ru -0.01967 0.02817 0.00379 54 Ru 0.02753 -0.07163 -0.00948 55 Ru -0.00003 -0.00281 1.70402 56 Ru 0.00265 0.01507 -2.30946 57 Ru -0.00257 0.03068 0.43446 58 Ru 0.02990 0.00840 -0.29671 59 Ru 0.00259 0.00476 -0.04909 60 Ru 0.00602 0.06175 0.00064 61 Ru 0.00160 0.00447 0.13048 62 Ru 0.00085 -0.01010 1.69239 63 Ru -0.00084 -0.00059 -2.29420 64 Ru 0.00391 -0.05581 0.32706 65 Ru 0.01751 -0.09339 -0.38919 66 Ru 0.00023 -0.01729 -0.00865 67 Ru -0.00292 -0.00243 0.01277 68 Ru -0.00449 -0.01766 0.01363 69 O -0.00276 -0.00758 -0.04315 70 O -0.01526 0.00842 -0.10584 71 O 0.00278 0.01714 -0.02686 72 O 0.02492 0.01635 -0.00544 73 Ni 0.00831 0.03066 -0.01143 74 Ni 0.00658 0.00628 0.01312 75 O 0.09419 -0.01537 0.25795 76 H -0.01102 0.02882 -0.00240 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193656 0.001998 20.169076 ( 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 0.022810 -0.025763 23.324444 ( 0.0000, 0.0000, 0.0000) 9 O 3.187211 -0.005268 22.676937 ( 0.0000, 0.0000, 0.0000) 10 O 1.236693 1.552447 21.413745 ( 0.0000, 0.0000, 0.0000) 11 O 5.149102 1.549636 21.421215 ( 0.0000, 0.0000, 0.0000) 12 O -0.002535 0.023901 25.760366 ( 0.0000, 0.0000, 0.0000) 13 O 4.439266 1.534193 24.587004 ( 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 3.194236 3.105654 20.171004 ( 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 0.008166 3.073586 23.415477 ( 0.0000, 0.0000, 0.0000) 23 O 3.186856 3.063299 22.739563 ( 0.0000, 0.0000, 0.0000) 24 O 1.245030 4.643084 21.423727 ( 0.0000, 0.0000, 0.0000) 25 O 5.141107 4.643889 21.428203 ( 0.0000, 0.0000, 0.0000) 26 O -0.175026 3.135471 25.887469 ( 0.0000, 0.0000, 0.0000) 27 O 4.432739 4.763288 24.559180 ( 0.0000, 0.0000, 0.0000) 28 O 1.973894 4.733869 24.616541 ( 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 3.194251 6.203405 20.170679 ( 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 0.030446 6.235295 23.307951 ( 0.0000, 0.0000, 0.0000) 38 O 3.185414 6.216620 22.669827 ( 0.0000, 0.0000, 0.0000) 39 O 1.245330 7.769283 21.385495 ( 0.0000, 0.0000, 0.0000) 40 O 5.137379 7.764941 21.396228 ( 0.0000, 0.0000, 0.0000) 41 O 0.012630 6.270283 25.725812 ( 0.0000, 0.0000, 0.0000) 42 O 4.436966 7.797420 24.559106 ( 0.0000, 0.0000, 0.0000) 43 O 1.982007 7.798314 24.569367 ( 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 -0.005672 -0.010692 21.405902 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195243 1.547187 21.448303 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210538 0.028846 24.857101 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014179 1.474123 24.621005 ( 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 -0.004774 3.105573 21.451908 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189436 4.666751 21.454793 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206728 3.218927 24.764326 ( 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 -0.007451 6.202469 21.439769 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186426 7.765152 21.440109 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211911 6.293707 24.904020 ( 0.0000, 0.0000, 0.0000) 69 O 3.218007 6.272964 26.581256 ( 0.0000, 0.0000, 0.0000) 70 O 3.316258 3.046469 26.450285 ( 0.0000, 0.0000, 0.0000) 71 O 3.215191 -0.039887 26.543006 ( 0.0000, 0.0000, 0.0000) 72 O 1.965870 1.563109 24.654459 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011472 7.754390 24.568790 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013310 4.755874 24.589830 ( 0.0000, 0.0000, 1.1000) 75 O 0.455983 3.083603 27.183388 ( 0.0000, 0.0000, 0.0000) 76 H -0.269291 3.436392 27.740317 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:52:04 -2.89 +inf -537.294068 3 1 +0.0031 iter: 2 04:52:59 -2.20 -2.05 -553.658518 3 1 +0.0015 iter: 3 04:53:54 -2.59 -1.53 -537.047796 4 1 +0.0007 iter: 4 04:54:50 -2.89 -2.20 -536.331535 3 1 +0.0009 iter: 5 04:55:45 -3.09 -2.66 -536.257165 3 1 +0.0016 iter: 6 04:56:40 -4.14 -2.70 -536.227044 3 1 +0.0012 iter: 7 04:57:35 -4.27 -3.02 -536.202406 3 1 +0.0015 iter: 8 04:58:31 -4.51 -3.23 -536.199711 3 1 +0.0015 iter: 9 04:59:26 -4.66 -3.36 -536.201775 3 1 +0.0015 iter: 10 05:00:21 -5.25 -3.33 -536.198328 2 1 +0.0017 iter: 11 05:01:17 -5.29 -3.61 -536.198893 3 1 +0.0015 iter: 12 05:02:12 -5.26 -3.64 -536.198200 2 1 +0.0016 iter: 13 05:03:07 -5.41 -3.74 -536.198255 2 1 +0.0017 iter: 14 05:04:03 -5.38 -3.74 -536.197464 2 1 +0.0020 iter: 15 05:04:58 -5.73 -3.60 -536.197545 2 1 +0.0014 iter: 16 05:05:53 -5.81 -3.92 -536.197258 2 1 +0.0013 iter: 17 05:06:49 -5.41 -3.87 -536.197232 2 1 +0.0013 iter: 18 05:07:44 -5.62 -4.03 -536.197032 2 1 +0.0014 iter: 19 05:08:39 -5.97 -3.84 -536.197872 2 1 +0.0010 iter: 20 05:09:34 -6.05 -3.87 -536.197274 2 1 +0.0008 iter: 21 05:10:30 -6.14 -4.21 -536.197312 2 1 +0.0011 Converged after 21 iterations. Dipole moment: (-55.208943, -46.591990, -0.152842) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000944) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000012) 9 O ( 0.000000, 0.000000, -0.000008) 10 O ( 0.000000, 0.000000, 0.000014) 11 O ( 0.000000, 0.000000, 0.000014) 12 O ( 0.000000, 0.000000, -0.000268) 13 O ( 0.000000, 0.000000, -0.000005) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, -0.000012) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000035) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, 0.000011) 28 O ( 0.000000, 0.000000, 0.000016) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000005) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000054) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000011) 42 O ( 0.000000, 0.000000, 0.000012) 43 O ( 0.000000, 0.000000, 0.000008) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000042) 48 Ru ( 0.000000, 0.000000, -0.000008) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000055) 51 Ru ( 0.000000, 0.000000, 0.000079) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000116) 54 Ru ( 0.000000, 0.000000, -0.000895) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000024) 59 Ru ( 0.000000, 0.000000, 0.000235) 60 Ru ( 0.000000, 0.000000, 0.000038) 61 Ru ( 0.000000, 0.000000, 0.000092) 62 Ru ( 0.000000, 0.000000, 0.000096) 63 Ru ( 0.000000, 0.000000, -0.000024) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000213) 67 Ru ( 0.000000, 0.000000, 0.000042) 68 Ru ( 0.000000, 0.000000, 0.000138) 69 O ( 0.000000, 0.000000, 0.000057) 70 O ( 0.000000, 0.000000, 0.000017) 71 O ( 0.000000, 0.000000, 0.000061) 72 O ( 0.000000, 0.000000, -0.000006) 73 Ni ( 0.000000, 0.000000, 0.000523) 74 Ni ( 0.000000, 0.000000, 0.000783) 75 O ( 0.000000, 0.000000, -0.000009) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.841859 Potential: -563.207904 External: +0.000000 XC: -397.838692 Entropy (-ST): -0.428444 Local: +25.221647 -------------------------- Free energy: -536.411534 Extrapolated: -536.197312 Dipole-layer corrected work functions: 5.704794, 6.168504 eV Spin contamination: 0.001963 electrons Fermi level: -5.93665 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06048 0.30749 -6.06049 0.30750 0 347 -5.99680 0.25636 -5.99680 0.25635 0 348 -5.95312 0.19387 -5.95290 0.19352 0 349 -5.91508 0.13127 -5.91506 0.13123 1 346 -6.00537 0.26604 -6.00537 0.26604 1 347 -5.97101 0.22179 -5.97100 0.22176 1 348 -5.92901 0.15396 -5.92898 0.15392 1 349 -5.88996 0.09405 -5.88989 0.09396 No gap Forces in eV/Ang: 0 O -0.00447 0.03820 -0.35627 1 O 0.00150 -0.03304 0.49753 2 O -0.45935 -0.00522 -0.68501 3 O 0.45600 -0.00575 -0.67949 4 O -0.00154 -0.00763 -0.01389 5 O -0.01152 0.07082 0.27289 6 O 0.00856 0.01685 -0.05373 7 O -0.01880 0.01309 -0.06707 8 O -0.01430 0.03369 0.03239 9 O -0.00309 -0.01632 0.02480 10 O 0.00361 0.00107 -0.00767 11 O -0.00157 0.00098 -0.00412 12 O -0.00431 0.06991 -0.03067 13 O -0.07076 -0.05745 0.02433 14 O -0.01062 -0.01335 -0.37922 15 O -0.00093 0.00154 0.45507 16 O -0.46601 -0.00105 -0.69216 17 O 0.46595 0.00081 -0.69071 18 O 0.00452 0.00657 0.02770 19 O -0.02216 -0.07789 0.41449 20 O -0.00774 -0.02994 -0.06287 21 O 0.00488 -0.04001 -0.07259 22 O 0.00403 0.02539 -0.07927 23 O 0.00137 0.01005 0.03555 24 O -0.00839 -0.00709 0.00291 25 O -0.00465 0.00173 0.00640 26 O 0.22430 0.00125 0.48575 27 O -0.11640 0.01312 -0.01534 28 O 0.14811 -0.00478 -0.01120 29 O -0.00606 -0.03846 -0.36233 30 O -0.00090 0.01517 0.52809 31 O -0.45857 0.00628 -0.68687 32 O 0.45905 0.00402 -0.68600 33 O 0.00385 0.01091 -0.01175 34 O -0.02184 -0.01077 0.49075 35 O -0.01440 0.01427 -0.01484 36 O 0.01175 0.01889 -0.02903 37 O -0.00733 -0.00332 -0.03867 38 O 0.00736 0.01111 0.02461 39 O 0.00287 0.01068 -0.00908 40 O -0.01321 0.00697 -0.00213 41 O -0.00500 -0.00812 0.03022 42 O -0.10164 -0.01995 -0.01300 43 O 0.11866 -0.02307 0.00209 44 O -0.00101 0.01446 1.34683 45 O -0.00429 0.00761 1.35204 46 O 0.00116 -0.00456 1.36540 47 Ru 0.00073 0.01116 1.68461 48 Ru 0.00042 -0.01574 -2.30797 49 Ru -0.00852 -0.01139 0.35795 50 Ru 0.02498 0.08047 -0.34260 51 Ru 0.00467 0.00369 -0.00494 52 Ru -0.00978 -0.00616 -0.03162 53 Ru -0.02093 0.02915 -0.21370 54 Ru 0.01720 -0.15681 -0.00183 55 Ru 0.00006 -0.00257 1.71709 56 Ru 0.00278 0.01520 -2.30600 57 Ru -0.00244 0.03121 0.42779 58 Ru 0.02971 0.01097 -0.29743 59 Ru 0.00785 0.00156 -0.00640 60 Ru 0.01848 0.02927 -0.02848 61 Ru -0.02127 0.04800 -0.04875 62 Ru 0.00087 -0.01036 1.70611 63 Ru -0.00093 -0.00054 -2.28942 64 Ru 0.00375 -0.05822 0.33044 65 Ru 0.01796 -0.09354 -0.38610 66 Ru -0.00171 -0.03646 0.00993 67 Ru 0.00129 0.01259 0.00459 68 Ru -0.02943 0.03011 -0.24721 69 O -0.00161 -0.01192 0.21646 70 O -0.00180 0.00531 0.02815 71 O 0.00500 0.00668 0.16721 72 O 0.08894 -0.00312 0.00521 73 Ni -0.00333 0.04929 -0.00459 74 Ni -0.00089 0.04539 -0.00778 75 O -0.17427 0.00483 -0.51999 76 H -0.06016 0.05001 0.03744 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193563 0.001427 20.168615 ( 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 0.022134 -0.024345 23.324285 ( 0.0000, 0.0000, 0.0000) 9 O 3.187345 -0.005473 22.678009 ( 0.0000, 0.0000, 0.0000) 10 O 1.236809 1.552429 21.413758 ( 0.0000, 0.0000, 0.0000) 11 O 5.149017 1.549638 21.421196 ( 0.0000, 0.0000, 0.0000) 12 O -0.002812 0.024552 25.758583 ( 0.0000, 0.0000, 0.0000) 13 O 4.438022 1.533378 24.588398 ( 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 3.194180 3.105674 20.171413 ( 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 0.007704 3.075209 23.413812 ( 0.0000, 0.0000, 0.0000) 23 O 3.187253 3.063602 22.739793 ( 0.0000, 0.0000, 0.0000) 24 O 1.244944 4.642669 21.423894 ( 0.0000, 0.0000, 0.0000) 25 O 5.140768 4.643746 21.428237 ( 0.0000, 0.0000, 0.0000) 26 O -0.171842 3.134803 25.893051 ( 0.0000, 0.0000, 0.0000) 27 O 4.431306 4.762854 24.560253 ( 0.0000, 0.0000, 0.0000) 28 O 1.977295 4.733516 24.616859 ( 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 3.194377 6.203982 20.170084 ( 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 0.029792 6.235158 23.306859 ( 0.0000, 0.0000, 0.0000) 38 O 3.185623 6.216591 22.670888 ( 0.0000, 0.0000, 0.0000) 39 O 1.245275 7.769264 21.385475 ( 0.0000, 0.0000, 0.0000) 40 O 5.137378 7.764917 21.396366 ( 0.0000, 0.0000, 0.0000) 41 O 0.012209 6.270050 25.726299 ( 0.0000, 0.0000, 0.0000) 42 O 4.434975 7.797109 24.559396 ( 0.0000, 0.0000, 0.0000) 43 O 1.984259 7.797967 24.570096 ( 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 -0.005591 -0.010647 21.405303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195074 1.546995 21.447895 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210075 0.028948 24.855913 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014217 1.472564 24.620006 ( 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 -0.004749 3.105493 21.452258 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189682 4.667077 21.454151 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207112 3.219198 24.763562 ( 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 -0.007407 6.201693 21.439381 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186566 7.765272 21.440561 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211768 6.294329 24.902097 ( 0.0000, 0.0000, 0.0000) 69 O 3.218280 6.272482 26.583401 ( 0.0000, 0.0000, 0.0000) 70 O 3.317210 3.046603 26.450864 ( 0.0000, 0.0000, 0.0000) 71 O 3.215310 -0.039989 26.545390 ( 0.0000, 0.0000, 0.0000) 72 O 1.967340 1.562820 24.655131 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011213 7.754920 24.568085 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013727 4.756915 24.589223 ( 0.0000, 0.0000, 1.1000) 75 O 0.451381 3.084360 27.178014 ( 0.0000, 0.0000, 0.0000) 76 H -0.270549 3.438011 27.741232 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:13:01 -3.20 +inf -537.006638 3 1 +0.0020 iter: 2 05:13:56 -2.34 -2.12 -549.161860 4 1 +0.0008 iter: 3 05:14:51 -2.77 -1.58 -536.919357 4 1 +0.0004 iter: 4 05:15:46 -2.96 -2.23 -536.255465 3 1 +0.0007 iter: 5 05:16:41 -3.41 -2.88 -536.210979 3 1 +0.0010 iter: 6 05:17:37 -4.37 -3.06 -536.207285 3 1 +0.0009 iter: 7 05:18:32 -4.55 -3.45 -536.202845 3 1 +0.0011 iter: 8 05:19:27 -4.97 -3.38 -536.202022 3 1 +0.0011 iter: 9 05:20:22 -5.23 -3.63 -536.201923 2 1 +0.0012 iter: 10 05:21:17 -5.53 -3.73 -536.203145 2 1 +0.0013 iter: 11 05:22:13 -6.32 -3.62 -536.202149 2 1 +0.0014 iter: 12 05:23:08 -6.03 -3.85 -536.202686 2 1 +0.0013 iter: 13 05:24:03 -5.58 -3.73 -536.202366 2 1 +0.0010 iter: 14 05:24:58 -5.48 -3.84 -536.202158 2 1 +0.0011 iter: 15 05:25:53 -5.55 -3.93 -536.201788 2 1 +0.0013 iter: 16 05:26:49 -6.08 -3.52 -536.201632 2 1 +0.0008 iter: 17 05:27:44 -6.51 -4.26 -536.201471 2 1 +0.0009 Converged after 17 iterations. Dipole moment: (-55.282718, -46.708893, -0.150324) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000808) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000011) 9 O ( 0.000000, 0.000000, -0.000007) 10 O ( 0.000000, 0.000000, 0.000013) 11 O ( 0.000000, 0.000000, 0.000012) 12 O ( 0.000000, 0.000000, -0.000249) 13 O ( 0.000000, 0.000000, -0.000005) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, -0.000012) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000036) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, 0.000009) 28 O ( 0.000000, 0.000000, 0.000013) 29 O ( 0.000000, 0.000000, 0.000006) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000050) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000007) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000038) 48 Ru ( 0.000000, 0.000000, -0.000028) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000052) 51 Ru ( 0.000000, 0.000000, 0.000072) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000109) 54 Ru ( 0.000000, 0.000000, -0.000826) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000022) 59 Ru ( 0.000000, 0.000000, 0.000218) 60 Ru ( 0.000000, 0.000000, 0.000044) 61 Ru ( 0.000000, 0.000000, 0.000078) 62 Ru ( 0.000000, 0.000000, 0.000086) 63 Ru ( 0.000000, 0.000000, -0.000007) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000184) 67 Ru ( 0.000000, 0.000000, 0.000036) 68 Ru ( 0.000000, 0.000000, 0.000122) 69 O ( 0.000000, 0.000000, 0.000053) 70 O ( 0.000000, 0.000000, 0.000015) 71 O ( 0.000000, 0.000000, 0.000060) 72 O ( 0.000000, 0.000000, -0.000006) 73 Ni ( 0.000000, 0.000000, 0.000473) 74 Ni ( 0.000000, 0.000000, 0.000679) 75 O ( 0.000000, 0.000000, -0.000008) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.904671 Potential: -563.233828 External: +0.000000 XC: -397.907334 Entropy (-ST): -0.428467 Local: +25.249254 -------------------------- Free energy: -536.415704 Extrapolated: -536.201471 Dipole-layer corrected work functions: 5.706194, 6.162264 eV Spin contamination: 0.001804 electrons Fermi level: -5.93423 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05866 0.30778 -6.05867 0.30778 0 347 -5.99359 0.25542 -5.99359 0.25542 0 348 -5.95087 0.19416 -5.95068 0.19385 0 349 -5.91371 0.13294 -5.91369 0.13291 1 346 -6.00221 0.26523 -6.00222 0.26524 1 347 -5.96917 0.22264 -5.96916 0.22262 1 348 -5.92569 0.15248 -5.92567 0.15244 1 349 -5.88768 0.09425 -5.88762 0.09417 No gap Forces in eV/Ang: 0 O -0.00452 0.03698 -0.35566 1 O 0.00157 -0.03232 0.49872 2 O -0.46078 -0.00536 -0.68592 3 O 0.45744 -0.00586 -0.68047 4 O -0.00046 0.00490 0.00109 5 O -0.01100 0.07025 0.26753 6 O 0.00813 0.01749 -0.05365 7 O -0.01806 0.01391 -0.06727 8 O 0.00003 -0.00177 0.01219 9 O -0.00399 -0.00946 0.00459 10 O 0.00340 -0.00032 -0.00704 11 O -0.00420 -0.00075 -0.00896 12 O 0.00133 0.02672 -0.00287 13 O -0.00949 -0.02332 0.01541 14 O -0.00989 -0.01375 -0.37951 15 O -0.00081 0.00151 0.45427 16 O -0.46736 -0.00087 -0.69302 17 O 0.46734 0.00104 -0.69162 18 O 0.00300 0.00470 0.02014 19 O -0.02241 -0.07858 0.41499 20 O -0.00797 -0.03106 -0.06387 21 O 0.00501 -0.04062 -0.07285 22 O 0.00402 -0.00159 -0.00395 23 O 0.00022 0.00287 0.01791 24 O 0.00203 0.00342 -0.00640 25 O -0.00018 0.00514 -0.00479 26 O -0.03148 0.00247 -0.02936 27 O -0.04973 0.00555 -0.00230 28 O 0.05142 -0.00331 -0.00717 29 O -0.00614 -0.03792 -0.36266 30 O -0.00091 0.01479 0.52816 31 O -0.45989 0.00625 -0.68789 32 O 0.46026 0.00399 -0.68700 33 O 0.00147 0.00404 0.00610 34 O -0.02216 -0.01422 0.49138 35 O -0.01299 0.01471 -0.02021 36 O 0.01037 0.01876 -0.03441 37 O -0.00215 -0.00166 -0.01248 38 O 0.00213 0.00998 0.00230 39 O 0.00369 0.00705 0.00058 40 O -0.00888 0.00559 0.00099 41 O 0.00138 0.01158 0.00098 42 O -0.03888 -0.00674 -0.00019 43 O 0.03392 -0.01206 0.00407 44 O -0.00107 0.01486 1.34171 45 O -0.00427 0.00777 1.34631 46 O 0.00112 -0.00494 1.35993 47 Ru 0.00072 0.01113 1.68513 48 Ru 0.00069 -0.01648 -2.31886 49 Ru -0.00827 -0.01208 0.34564 50 Ru 0.02395 0.08203 -0.34672 51 Ru 0.00271 0.00208 0.00744 52 Ru -0.00205 -0.01954 -0.01268 53 Ru -0.01030 0.01484 -0.03083 54 Ru 0.00170 0.00693 -0.02743 55 Ru -0.00010 -0.00277 1.71770 56 Ru 0.00278 0.01575 -2.31716 57 Ru -0.00255 0.03039 0.42808 58 Ru 0.02993 0.00991 -0.29997 59 Ru 0.00280 -0.00110 -0.03817 60 Ru 0.00457 0.04500 -0.01079 61 Ru 0.01239 0.00138 0.02760 62 Ru 0.00088 -0.01033 1.70653 63 Ru -0.00067 -0.00050 -2.30167 64 Ru 0.00338 -0.05751 0.31719 65 Ru 0.01782 -0.09270 -0.39074 66 Ru 0.00124 -0.00788 -0.00353 67 Ru -0.00434 0.00177 0.00311 68 Ru -0.00666 0.00633 -0.04023 69 O -0.00249 -0.00645 0.03064 70 O -0.00597 0.00120 -0.02775 71 O 0.00104 0.00659 0.01737 72 O 0.03716 0.00299 0.00022 73 Ni 0.00252 0.01775 0.00229 74 Ni -0.00921 -0.00236 0.00290 75 O -0.01114 -0.00632 0.02377 76 H -0.02183 0.03897 0.02211 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193570 0.001271 20.168608 ( 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 0.022115 -0.023989 23.324434 ( 0.0000, 0.0000, 0.0000) 9 O 3.187416 -0.005620 22.678158 ( 0.0000, 0.0000, 0.0000) 10 O 1.236877 1.552517 21.413750 ( 0.0000, 0.0000, 0.0000) 11 O 5.148975 1.549694 21.421099 ( 0.0000, 0.0000, 0.0000) 12 O -0.002897 0.025480 25.758456 ( 0.0000, 0.0000, 0.0000) 13 O 4.437590 1.533222 24.588616 ( 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 3.194215 3.105658 20.171655 ( 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 0.007631 3.075555 23.413577 ( 0.0000, 0.0000, 0.0000) 23 O 3.187295 3.063746 22.739848 ( 0.0000, 0.0000, 0.0000) 24 O 1.244955 4.642649 21.423863 ( 0.0000, 0.0000, 0.0000) 25 O 5.140767 4.643790 21.428154 ( 0.0000, 0.0000, 0.0000) 26 O -0.172442 3.134600 25.893065 ( 0.0000, 0.0000, 0.0000) 27 O 4.430721 4.763229 24.560056 ( 0.0000, 0.0000, 0.0000) 28 O 1.978231 4.733734 24.616517 ( 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 3.194373 6.204126 20.170067 ( 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 0.029853 6.235204 23.306635 ( 0.0000, 0.0000, 0.0000) 38 O 3.185661 6.216726 22.670923 ( 0.0000, 0.0000, 0.0000) 39 O 1.245295 7.769355 21.385598 ( 0.0000, 0.0000, 0.0000) 40 O 5.137358 7.764942 21.396434 ( 0.0000, 0.0000, 0.0000) 41 O 0.012278 6.270527 25.726280 ( 0.0000, 0.0000, 0.0000) 42 O 4.434346 7.797086 24.559357 ( 0.0000, 0.0000, 0.0000) 43 O 1.984734 7.798003 24.570242 ( 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 -0.005490 -0.010595 21.405316 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195125 1.546659 21.447757 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209722 0.029578 24.855778 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014066 1.472855 24.619511 ( 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 -0.004733 3.105548 21.451998 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189644 4.667548 21.454010 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207197 3.219509 24.763663 ( 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 -0.007354 6.201518 21.439294 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186576 7.765175 21.440775 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211875 6.294739 24.901732 ( 0.0000, 0.0000, 0.0000) 69 O 3.218371 6.272421 26.583525 ( 0.0000, 0.0000, 0.0000) 70 O 3.317309 3.046955 26.450219 ( 0.0000, 0.0000, 0.0000) 71 O 3.215437 -0.039833 26.545677 ( 0.0000, 0.0000, 0.0000) 72 O 1.967932 1.563119 24.655147 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011285 7.755469 24.567957 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013856 4.757320 24.589075 ( 0.0000, 0.0000, 1.1000) 75 O 0.450644 3.084202 27.177975 ( 0.0000, 0.0000, 0.0000) 76 H -0.271235 3.439267 27.741265 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:30:14 -3.68 +inf -536.878494 3 1 +0.0003 iter: 2 05:31:10 -2.60 -2.19 -546.606947 3 1 +0.0006 iter: 3 05:32:05 -2.76 -1.56 -536.270389 3 1 +0.0005 iter: 4 05:33:00 -3.54 -2.82 -536.246367 3 1 +0.0005 iter: 5 05:33:55 -4.35 -2.92 -536.215265 3 1 +0.0006 iter: 6 05:34:50 -4.71 -3.25 -536.204745 3 1 +0.0007 iter: 7 05:35:45 -5.22 -3.28 -536.203897 3 1 +0.0006 iter: 8 05:36:41 -5.28 -3.70 -536.203132 2 1 +0.0006 iter: 9 05:37:36 -5.84 -3.84 -536.202153 2 1 +0.0006 iter: 10 05:38:31 -5.93 -3.86 -536.202329 2 1 +0.0006 iter: 11 05:39:26 -6.17 -4.00 -536.201869 2 1 +0.0006 iter: 12 05:40:21 -6.47 -4.18 -536.202002 2 1 +0.0008 Converged after 12 iterations. Dipole moment: (-55.276167, -46.833417, -0.151498) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000702) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000012) 9 O ( 0.000000, 0.000000, -0.000005) 10 O ( 0.000000, 0.000000, 0.000013) 11 O ( 0.000000, 0.000000, 0.000012) 12 O ( 0.000000, 0.000000, -0.000261) 13 O ( 0.000000, 0.000000, -0.000005) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000004) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, -0.000012) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000038) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000010) 27 O ( 0.000000, 0.000000, 0.000007) 28 O ( 0.000000, 0.000000, 0.000010) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000005) 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, 0.000001) 37 O ( 0.000000, 0.000000, 0.000052) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, 0.000011) 43 O ( 0.000000, 0.000000, 0.000008) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000009) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000048) 48 Ru ( 0.000000, 0.000000, -0.000031) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000054) 51 Ru ( 0.000000, 0.000000, 0.000073) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000109) 54 Ru ( 0.000000, 0.000000, -0.000866) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, -0.000012) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000023) 59 Ru ( 0.000000, 0.000000, 0.000243) 60 Ru ( 0.000000, 0.000000, 0.000026) 61 Ru ( 0.000000, 0.000000, 0.000066) 62 Ru ( 0.000000, 0.000000, 0.000094) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000161) 67 Ru ( 0.000000, 0.000000, 0.000042) 68 Ru ( 0.000000, 0.000000, 0.000124) 69 O ( 0.000000, 0.000000, 0.000055) 70 O ( 0.000000, 0.000000, 0.000013) 71 O ( 0.000000, 0.000000, 0.000053) 72 O ( 0.000000, 0.000000, -0.000005) 73 Ni ( 0.000000, 0.000000, 0.000533) 74 Ni ( 0.000000, 0.000000, 0.000531) 75 O ( 0.000000, 0.000000, -0.000007) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.012043 Potential: -563.284916 External: +0.000000 XC: -397.942748 Entropy (-ST): -0.428020 Local: +25.227628 -------------------------- Free energy: -536.416012 Extrapolated: -536.202002 Dipole-layer corrected work functions: 5.706262, 6.165896 eV Spin contamination: 0.001839 electrons Fermi level: -5.93608 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05995 0.30751 -6.05996 0.30752 0 347 -5.99647 0.25663 -5.99647 0.25664 0 348 -5.95133 0.19189 -5.95114 0.19159 0 349 -5.91499 0.13203 -5.91497 0.13200 1 346 -6.00508 0.26633 -6.00509 0.26634 1 347 -5.97039 0.22170 -5.97038 0.22170 1 348 -5.92850 0.15406 -5.92848 0.15402 1 349 -5.88949 0.09419 -5.88945 0.09413 No gap Forces in eV/Ang: 0 O -0.00458 0.03737 -0.35312 1 O 0.00157 -0.03221 0.49946 2 O -0.46030 -0.00520 -0.68744 3 O 0.45685 -0.00578 -0.68199 4 O -0.00012 0.00885 0.00274 5 O -0.01120 0.06957 0.27157 6 O 0.00693 0.01708 -0.04858 7 O -0.01675 0.01380 -0.06223 8 O -0.00252 -0.00709 0.02272 9 O -0.00113 -0.01168 0.00465 10 O 0.00102 -0.00022 -0.00974 11 O -0.00351 0.00057 -0.01237 12 O 0.00045 0.05469 -0.00476 13 O -0.01171 -0.03944 0.00214 14 O -0.00949 -0.01500 -0.37625 15 O -0.00095 0.00148 0.45684 16 O -0.46667 -0.00086 -0.69446 17 O 0.46663 0.00104 -0.69305 18 O 0.00382 0.00180 0.02024 19 O -0.02244 -0.07876 0.42700 20 O -0.00953 -0.03068 -0.05868 21 O 0.00655 -0.04043 -0.06816 22 O 0.00464 -0.00571 -0.01725 23 O 0.00277 0.01034 0.01703 24 O 0.00277 0.00413 -0.00620 25 O 0.00269 0.00665 -0.00421 26 O 0.00366 -0.00070 0.01492 27 O -0.07178 0.02464 -0.01259 28 O 0.05866 -0.00534 -0.01616 29 O -0.00619 -0.03732 -0.35945 30 O -0.00089 0.01467 0.53067 31 O -0.45903 0.00611 -0.68961 32 O 0.45953 0.00390 -0.68869 33 O 0.00182 0.00013 0.00905 34 O -0.02247 -0.01414 0.49729 35 O -0.01410 0.01455 -0.01420 36 O 0.01157 0.01870 -0.02861 37 O 0.00002 -0.01163 0.00007 38 O 0.00265 0.01290 -0.00497 39 O 0.00962 0.01145 -0.00313 40 O -0.01502 0.00627 -0.00162 41 O 0.00229 0.00925 -0.00152 42 O -0.04988 -0.01596 -0.00388 43 O 0.03781 -0.00982 -0.00338 44 O -0.00113 0.01502 1.34751 45 O -0.00402 0.00763 1.35085 46 O 0.00105 -0.00504 1.36514 47 Ru 0.00068 0.01107 1.67661 48 Ru 0.00074 -0.01633 -2.31006 49 Ru -0.00809 -0.01267 0.35844 50 Ru 0.02349 0.08331 -0.33473 51 Ru -0.00134 0.00385 -0.00369 52 Ru -0.00182 -0.00294 -0.01689 53 Ru 0.00282 -0.00034 -0.01635 54 Ru 0.00883 -0.05181 0.01392 55 Ru -0.00005 -0.00291 1.70937 56 Ru 0.00278 0.01584 -2.30785 57 Ru -0.00233 0.03050 0.43819 58 Ru 0.02979 0.00989 -0.28933 59 Ru 0.00252 -0.00025 -0.03701 60 Ru 0.01045 0.02166 -0.00451 61 Ru 0.00141 0.02347 0.02980 62 Ru 0.00092 -0.01008 1.69780 63 Ru -0.00071 -0.00086 -2.29280 64 Ru 0.00377 -0.05673 0.32836 65 Ru 0.01741 -0.09322 -0.37983 66 Ru -0.00255 -0.00767 -0.00197 67 Ru 0.00008 0.01005 -0.00346 68 Ru -0.00717 -0.00499 -0.00982 69 O -0.00156 -0.00982 0.02580 70 O -0.00450 0.00659 -0.01999 71 O 0.00615 0.00671 0.02035 72 O 0.04576 -0.00009 -0.00389 73 Ni -0.00009 0.01054 0.00596 74 Ni -0.00447 0.01339 0.00775 75 O -0.01406 0.00674 -0.04535 76 H -0.00649 0.03536 -0.00105 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O O Ru ORu OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193745 -0.002695 20.168467 ( 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 0.021109 -0.014036 23.328196 ( 0.0000, 0.0000, 0.0000) 9 O 3.189576 -0.009611 22.683110 ( 0.0000, 0.0000, 0.0000) 10 O 1.238869 1.554942 21.413582 ( 0.0000, 0.0000, 0.0000) 11 O 5.147876 1.551247 21.418436 ( 0.0000, 0.0000, 0.0000) 12 O -0.005565 0.051690 25.753779 ( 0.0000, 0.0000, 0.0000) 13 O 4.425573 1.528347 24.594382 ( 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 3.195161 3.104828 20.177874 ( 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 0.005074 3.085386 23.406830 ( 0.0000, 0.0000, 0.0000) 23 O 3.188820 3.067869 22.741526 ( 0.0000, 0.0000, 0.0000) 24 O 1.245327 4.642130 21.423129 ( 0.0000, 0.0000, 0.0000) 25 O 5.140453 4.645188 21.425932 ( 0.0000, 0.0000, 0.0000) 26 O -0.185075 3.130092 25.894933 ( 0.0000, 0.0000, 0.0000) 27 O 4.413596 4.773981 24.555272 ( 0.0000, 0.0000, 0.0000) 28 O 2.005388 4.739194 24.607218 ( 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 3.194346 6.207557 20.169867 ( 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 0.031169 6.236779 23.300423 ( 0.0000, 0.0000, 0.0000) 38 O 3.186867 6.220056 22.672644 ( 0.0000, 0.0000, 0.0000) 39 O 1.246315 7.771972 21.388816 ( 0.0000, 0.0000, 0.0000) 40 O 5.136584 7.765655 21.398276 ( 0.0000, 0.0000, 0.0000) 41 O 0.013941 6.283661 25.725780 ( 0.0000, 0.0000, 0.0000) 42 O 4.416333 7.797058 24.558894 ( 0.0000, 0.0000, 0.0000) 43 O 1.998766 7.799780 24.574585 ( 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 -0.002949 -0.009064 21.403966 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196539 1.538557 21.443182 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200893 0.045839 24.853978 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009469 1.477850 24.608446 ( 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 -0.004443 3.107081 21.445550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189083 4.677975 21.449532 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209538 3.229619 24.766284 ( 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 -0.006242 6.196489 21.436440 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187478 7.763136 21.446176 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.215340 6.305709 24.893952 ( 0.0000, 0.0000, 0.0000) 69 O 3.221240 6.270519 26.586745 ( 0.0000, 0.0000, 0.0000) 70 O 3.320993 3.057291 26.433211 ( 0.0000, 0.0000, 0.0000) 71 O 3.219299 -0.035766 26.554581 ( 0.0000, 0.0000, 0.0000) 72 O 1.983659 1.571296 24.655497 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.012763 7.770265 24.564234 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.017940 4.769982 24.585207 ( 0.0000, 0.0000, 1.1000) 75 O 0.428800 3.081285 27.174044 ( 0.0000, 0.0000, 0.0000) 76 H -0.290253 3.474455 27.741550 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:42:53 -1.68 +inf -536.537744 3 1 +0.0005 iter: 2 05:43:48 -2.47 -2.47 -537.121168 3 1 +0.0013 iter: 3 05:44:43 -3.06 -2.10 -536.334190 3 1 +0.0006 iter: 4 05:45:39 -3.49 -2.54 -536.207456 3 1 +0.0008 iter: 5 05:46:34 -3.59 -2.73 -536.176795 3 1 +0.0009 iter: 6 05:47:30 -4.18 -2.81 -536.172364 3 1 +0.0007 iter: 7 05:48:25 -4.31 -2.94 -536.172346 3 1 +0.0009 iter: 8 05:49:20 -4.67 -2.82 -536.165114 3 1 +0.0008 iter: 9 05:50:16 -4.78 -2.95 -536.155598 3 1 +0.0008 iter: 10 05:51:11 -4.71 -3.15 -536.152915 2 1 +0.0009 iter: 11 05:52:06 -4.82 -3.20 -536.151534 3 1 +0.0008 iter: 12 05:53:02 -4.72 -3.26 -536.149569 2 1 +0.0009 iter: 13 05:53:57 -4.81 -3.22 -536.156272 3 1 +0.0010 iter: 14 05:54:52 -4.73 -3.09 -536.148240 2 1 +0.0010 iter: 15 05:55:48 -4.49 -3.48 -536.147660 2 1 +0.0011 iter: 16 05:56:43 -4.71 -3.55 -536.147340 2 1 +0.0009 iter: 17 05:57:38 -5.27 -3.57 -536.149312 2 1 +0.0007 iter: 18 05:58:34 -5.35 -3.46 -536.147228 2 1 +0.0007 iter: 19 05:59:29 -5.53 -3.60 -536.147276 2 1 +0.0007 iter: 20 06:00:24 -5.75 -3.67 -536.147074 2 1 +0.0008 iter: 21 06:01:20 -5.94 -3.67 -536.147831 2 1 +0.0004 iter: 22 06:02:15 -6.49 -3.69 -536.147247 2 1 +0.0002 iter: 23 06:03:10 -6.28 -3.81 -536.147313 2 1 +0.0003 iter: 24 06:04:06 -5.85 -3.83 -536.147178 2 1 +0.0003 iter: 25 06:05:01 -5.82 -3.89 -536.147564 2 1 +0.0003 iter: 26 06:05:56 -6.35 -3.77 -536.146698 2 1 +0.0003 iter: 27 06:06:52 -5.95 -3.79 -536.146930 2 1 +0.0004 iter: 28 06:07:47 -5.91 -4.12 -536.146900 2 1 +0.0005 iter: 29 06:08:42 -5.87 -4.17 -536.147145 2 1 +0.0003 iter: 30 06:09:38 -6.48 -4.06 -536.146662 2 1 +0.0002 Converged after 30 iterations. Dipole moment: (-55.203332, -50.149561, -0.148415) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000138) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000008) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000006) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, -0.000193) 13 O ( 0.000000, 0.000000, -0.000003) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000009) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000026) 23 O ( 0.000000, 0.000000, 0.000014) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, 0.000009) 28 O ( 0.000000, 0.000000, 0.000011) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000041) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000008) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000008) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000018) 48 Ru ( 0.000000, 0.000000, -0.000017) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000031) 51 Ru ( 0.000000, 0.000000, 0.000026) 52 Ru ( 0.000000, 0.000000, 0.000027) 53 Ru ( 0.000000, 0.000000, 0.000066) 54 Ru ( 0.000000, 0.000000, -0.000608) 55 Ru ( 0.000000, 0.000000, -0.000021) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, -0.000018) 59 Ru ( 0.000000, 0.000000, 0.000137) 60 Ru ( 0.000000, 0.000000, 0.000036) 61 Ru ( 0.000000, 0.000000, -0.000021) 62 Ru ( 0.000000, 0.000000, 0.000052) 63 Ru ( 0.000000, 0.000000, -0.000023) 64 Ru ( 0.000000, 0.000000, -0.000003) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000087) 67 Ru ( 0.000000, 0.000000, 0.000025) 68 Ru ( 0.000000, 0.000000, 0.000030) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, -0.000031) 71 O ( 0.000000, 0.000000, 0.000032) 72 O ( 0.000000, 0.000000, -0.000002) 73 Ni ( 0.000000, 0.000000, 0.000361) 74 Ni ( 0.000000, 0.000000, 0.000330) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +404.567872 Potential: -567.072916 External: +0.000000 XC: -398.608392 Entropy (-ST): -0.427341 Local: +25.180445 -------------------------- Free energy: -536.360333 Extrapolated: -536.146662 Dipole-layer corrected work functions: 5.706647, 6.156925 eV Spin contamination: 0.001378 electrons Fermi level: -5.93179 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05681 0.30806 -6.05682 0.30807 0 347 -5.99166 0.25603 -5.99167 0.25604 0 348 -5.94667 0.19129 -5.94657 0.19112 0 349 -5.91048 0.13169 -5.91048 0.13169 1 346 -6.00037 0.26588 -6.00038 0.26590 1 347 -5.96406 0.21866 -5.96408 0.21870 1 348 -5.92299 0.15204 -5.92298 0.15204 1 349 -5.88636 0.09577 -5.88635 0.09575 No gap Forces in eV/Ang: 0 O -0.00457 0.03584 -0.35691 1 O 0.00103 -0.02720 0.50269 2 O -0.46216 -0.00531 -0.68829 3 O 0.45830 -0.00528 -0.68284 4 O 0.00207 0.02462 -0.02543 5 O -0.00287 0.06645 0.26399 6 O 0.00133 0.02015 -0.04628 7 O -0.01067 0.01617 -0.05842 8 O 0.02559 -0.17761 -0.16590 9 O -0.02046 0.02298 -0.04399 10 O -0.01331 -0.02308 -0.02390 11 O 0.04143 -0.02186 -0.01451 12 O -0.00295 -0.22399 0.04346 13 O 0.28676 0.17442 -0.10605 14 O -0.00967 -0.01844 -0.38086 15 O -0.00135 0.00122 0.44345 16 O -0.46831 -0.00028 -0.69417 17 O 0.46828 0.00137 -0.69332 18 O -0.00223 0.02312 -0.03240 19 O -0.02196 -0.08087 0.36341 20 O -0.01112 -0.03345 -0.05548 21 O 0.00876 -0.04468 -0.06423 22 O 0.01508 -0.08587 0.04463 23 O 0.01989 -0.04186 -0.14594 24 O 0.02538 0.02197 -0.03611 25 O -0.00748 -0.00564 -0.02846 26 O -0.03842 0.13004 -0.21445 27 O 0.41987 -0.05153 -0.02749 28 O -0.51983 -0.01446 -0.03289 29 O -0.00607 -0.03796 -0.36283 30 O -0.00049 0.00881 0.53471 31 O -0.45994 0.00586 -0.69009 32 O 0.46027 0.00325 -0.68879 33 O -0.00546 0.01855 -0.04828 34 O -0.02084 -0.02491 0.47528 35 O -0.00635 0.01408 -0.02422 36 O 0.00426 0.01983 -0.03809 37 O 0.00947 0.06498 0.07771 38 O -0.01406 -0.02788 -0.00348 39 O 0.00054 -0.03951 -0.03188 40 O 0.04141 -0.01139 -0.02104 41 O 0.00327 -0.02714 -0.07483 42 O 0.38115 0.24361 -0.01273 43 O -0.41678 0.17397 -0.07546 44 O -0.00271 0.01814 1.33495 45 O -0.00356 0.00813 1.34034 46 O 0.00095 -0.00680 1.35234 47 Ru 0.00091 0.01182 1.68658 48 Ru 0.00217 -0.02063 -2.32030 49 Ru -0.00629 -0.02806 0.33753 50 Ru 0.01993 0.07620 -0.35898 51 Ru -0.06302 0.01006 0.02413 52 Ru 0.00010 0.21784 0.14942 53 Ru 0.16324 -0.31657 0.49004 54 Ru 0.06534 0.32026 0.16183 55 Ru -0.00011 -0.00343 1.71683 56 Ru 0.00252 0.01998 -2.31859 57 Ru -0.00041 0.02478 0.47056 58 Ru 0.02939 0.02008 -0.32272 59 Ru -0.00802 -0.01280 0.02915 60 Ru 0.03327 -0.26731 0.13898 61 Ru 0.01133 0.10691 -0.77652 62 Ru 0.00101 -0.01083 1.70392 63 Ru 0.00074 -0.00128 -2.31671 64 Ru 0.00491 -0.03874 0.29275 65 Ru 0.01389 -0.08736 -0.39735 66 Ru -0.02418 0.15828 0.00655 67 Ru 0.01130 0.10266 -0.05255 68 Ru -0.00744 -0.11099 0.57300 69 O -0.01622 -0.00706 -0.39444 70 O 0.03950 -0.10153 0.79606 71 O -0.02515 0.02335 -0.41506 72 O -0.44522 0.02596 -0.03037 73 Ni -0.03956 -0.19634 0.06323 74 Ni -0.04199 -0.10949 0.02868 75 O -0.41882 0.18947 0.53859 76 H 0.46138 -0.23518 -0.34889 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193623 0.000758 20.168518 ( 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 0.022180 -0.022545 23.324780 ( 0.0000, 0.0000, 0.0000) 9 O 3.187724 -0.006046 22.678805 ( 0.0000, 0.0000, 0.0000) 10 O 1.237201 1.552843 21.413713 ( 0.0000, 0.0000, 0.0000) 11 O 5.148904 1.549887 21.420711 ( 0.0000, 0.0000, 0.0000) 12 O -0.003234 0.029134 25.757919 ( 0.0000, 0.0000, 0.0000) 13 O 4.436215 1.533244 24.588926 ( 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 3.194343 3.105382 20.172043 ( 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 0.007329 3.077098 23.412271 ( 0.0000, 0.0000, 0.0000) 23 O 3.187481 3.064299 22.739263 ( 0.0000, 0.0000, 0.0000) 24 O 1.244922 4.642689 21.423690 ( 0.0000, 0.0000, 0.0000) 25 O 5.140683 4.644061 21.427796 ( 0.0000, 0.0000, 0.0000) 26 O -0.174189 3.134498 25.893364 ( 0.0000, 0.0000, 0.0000) 27 O 4.429572 4.764949 24.559224 ( 0.0000, 0.0000, 0.0000) 28 O 1.980684 4.734655 24.615158 ( 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 3.194323 6.204413 20.169934 ( 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 0.030245 6.235143 23.306038 ( 0.0000, 0.0000, 0.0000) 38 O 3.185763 6.216961 22.671043 ( 0.0000, 0.0000, 0.0000) 39 O 1.245496 7.769608 21.385914 ( 0.0000, 0.0000, 0.0000) 40 O 5.137325 7.764950 21.396567 ( 0.0000, 0.0000, 0.0000) 41 O 0.012598 6.272248 25.726130 ( 0.0000, 0.0000, 0.0000) 42 O 4.432713 7.797572 24.559226 ( 0.0000, 0.0000, 0.0000) 43 O 1.986043 7.798995 24.570502 ( 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 -0.005349 -0.010344 21.405422 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195309 1.546213 21.447431 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209141 0.030670 24.855721 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013651 1.474605 24.618702 ( 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 -0.004703 3.105704 21.450959 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189713 4.668400 21.453739 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207335 3.221127 24.761805 ( 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 -0.007296 6.201422 21.439191 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186652 7.765223 21.440920 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212314 6.295849 24.900467 ( 0.0000, 0.0000, 0.0000) 69 O 3.218709 6.272227 26.584283 ( 0.0000, 0.0000, 0.0000) 70 O 3.317770 3.048173 26.449627 ( 0.0000, 0.0000, 0.0000) 71 O 3.216017 -0.039316 26.546485 ( 0.0000, 0.0000, 0.0000) 72 O 1.968849 1.564488 24.655081 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011346 7.756824 24.567870 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013970 4.758464 24.588736 ( 0.0000, 0.0000, 1.1000) 75 O 0.447642 3.084252 27.177699 ( 0.0000, 0.0000, 0.0000) 76 H -0.272258 3.443176 27.740232 ( 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 06:12:09 -1.75 +inf -537.303763 4 1 +0.0002 iter: 2 06:13:04 -2.18 -2.08 -548.958180 4 1 +0.0004 iter: 3 06:13:59 -2.51 -1.53 -536.378828 3 1 +0.0001 iter: 4 06:14:54 -3.27 -2.60 -536.314500 3 1 +0.0001 iter: 5 06:15:50 -3.86 -2.64 -536.243225 3 1 +0.0001 iter: 6 06:16:45 -3.97 -2.85 -536.226933 3 1 +0.0002 iter: 7 06:17:40 -4.18 -2.93 -536.215306 3 1 +0.0002 iter: 8 06:18:35 -4.70 -3.02 -536.215234 2 1 +0.0002 iter: 9 06:19:30 -4.81 -3.08 -536.210815 3 1 +0.0002 iter: 10 06:20:26 -4.68 -3.07 -536.207967 2 1 +0.0002 iter: 11 06:21:21 -4.82 -3.20 -536.206308 3 1 +0.0002 iter: 12 06:22:16 -4.83 -3.20 -536.208367 2 1 +0.0002 iter: 13 06:23:11 -4.82 -3.18 -536.204264 2 1 +0.0001 iter: 14 06:24:06 -4.84 -3.37 -536.204969 2 1 +0.0002 iter: 15 06:25:02 -4.50 -3.33 -536.203650 2 1 +0.0003 iter: 16 06:25:57 -4.76 -3.45 -536.205123 2 1 +0.0004 iter: 17 06:26:52 -5.11 -3.36 -536.202614 3 1 +0.0006 iter: 18 06:27:47 -5.40 -3.51 -536.202981 2 1 +0.0003 iter: 19 06:28:42 -5.45 -3.60 -536.202725 2 1 +0.0005 iter: 20 06:29:38 -5.64 -3.66 -536.202945 2 1 +0.0004 iter: 21 06:30:33 -5.97 -3.67 -536.202463 2 1 +0.0006 iter: 22 06:31:28 -6.26 -3.65 -536.202875 2 1 +0.0005 iter: 23 06:32:24 -6.21 -3.72 -536.202586 2 1 +0.0006 iter: 24 06:33:19 -6.06 -3.79 -536.202565 2 1 +0.0007 iter: 25 06:34:14 -6.09 -3.84 -536.202275 2 1 +0.0005 iter: 26 06:35:09 -6.51 -3.72 -536.202680 2 1 +0.0007 iter: 27 06:36:04 -6.24 -3.85 -536.202344 2 1 +0.0006 iter: 28 06:37:00 -5.83 -3.89 -536.202278 2 1 +0.0009 iter: 29 06:37:55 -5.88 -3.94 -536.202052 2 1 +0.0008 iter: 30 06:38:50 -6.46 -3.85 -536.202706 2 1 +0.0010 iter: 31 06:39:45 -6.10 -3.89 -536.202153 2 1 +0.0010 iter: 32 06:40:40 -5.86 -4.06 -536.202114 2 1 +0.0011 iter: 33 06:41:36 -6.13 -4.08 -536.201986 2 1 +0.0011 Converged after 33 iterations. Dipole moment: (-55.270212, -47.265747, -0.152434) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000998) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000007) 1 O ( 0.000000, 0.000000, 0.000004) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000010) 9 O ( 0.000000, 0.000000, -0.000007) 10 O ( 0.000000, 0.000000, 0.000013) 11 O ( 0.000000, 0.000000, 0.000012) 12 O ( 0.000000, 0.000000, -0.000262) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000006) 17 O ( 0.000000, 0.000000, 0.000007) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, -0.000013) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000041) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, 0.000007) 28 O ( 0.000000, 0.000000, 0.000011) 29 O ( 0.000000, 0.000000, 0.000009) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000009) 32 O ( 0.000000, 0.000000, 0.000009) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000054) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000007) 42 O ( 0.000000, 0.000000, 0.000009) 43 O ( 0.000000, 0.000000, 0.000006) 44 O ( 0.000000, 0.000000, -0.000012) 45 O ( 0.000000, 0.000000, 0.000014) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000107) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, 0.000008) 50 Ru ( 0.000000, 0.000000, -0.000052) 51 Ru ( 0.000000, 0.000000, 0.000063) 52 Ru ( 0.000000, 0.000000, 0.000020) 53 Ru ( 0.000000, 0.000000, 0.000132) 54 Ru ( 0.000000, 0.000000, -0.000843) 55 Ru ( 0.000000, 0.000000, 0.000011) 56 Ru ( 0.000000, 0.000000, 0.000133) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, -0.000031) 59 Ru ( 0.000000, 0.000000, 0.000234) 60 Ru ( 0.000000, 0.000000, 0.000045) 61 Ru ( 0.000000, 0.000000, 0.000063) 62 Ru ( 0.000000, 0.000000, 0.000148) 63 Ru ( 0.000000, 0.000000, -0.000141) 64 Ru ( 0.000000, 0.000000, 0.000011) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000132) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, 0.000145) 69 O ( 0.000000, 0.000000, 0.000064) 70 O ( 0.000000, 0.000000, 0.000007) 71 O ( 0.000000, 0.000000, 0.000072) 72 O ( 0.000000, 0.000000, -0.000007) 73 Ni ( 0.000000, 0.000000, 0.000492) 74 Ni ( 0.000000, 0.000000, 0.000529) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +398.896333 Potential: -562.230660 External: +0.000000 XC: -397.872687 Entropy (-ST): -0.428419 Local: +25.219237 -------------------------- Free energy: -536.416196 Extrapolated: -536.201986 Dipole-layer corrected work functions: 5.708195, 6.170668 eV Spin contamination: 0.001913 electrons Fermi level: -5.93943 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06387 0.30778 -6.06387 0.30778 0 347 -5.99860 0.25518 -5.99857 0.25515 0 348 -5.95631 0.19454 -5.95612 0.19423 0 349 -5.91912 0.13327 -5.91909 0.13322 1 346 -6.00725 0.26506 -6.00723 0.26503 1 347 -5.97425 0.22246 -5.97424 0.22244 1 348 -5.93059 0.15197 -5.93054 0.15189 1 349 -5.89294 0.09432 -5.89288 0.09424 No gap Forces in eV/Ang: 0 O -0.00442 0.03742 -0.35793 1 O 0.00154 -0.03213 0.49867 2 O -0.45966 -0.00525 -0.69053 3 O 0.45619 -0.00578 -0.68507 4 O -0.00216 0.01753 0.00594 5 O -0.00967 0.06786 0.27195 6 O 0.00911 0.01830 -0.05389 7 O -0.01941 0.01509 -0.06551 8 O 0.00794 -0.01884 0.00793 9 O -0.00614 -0.00153 -0.00873 10 O 0.00027 -0.00325 0.00118 11 O -0.00375 0.00245 -0.00339 12 O 0.01334 0.00506 0.01375 13 O 0.03071 -0.01311 -0.01883 14 O -0.01011 -0.01652 -0.38007 15 O -0.00098 0.00114 0.45099 16 O -0.46585 -0.00086 -0.69786 17 O 0.46586 0.00102 -0.69662 18 O 0.00188 0.01220 0.02470 19 O -0.02129 -0.07858 0.41518 20 O -0.00856 -0.03208 -0.06037 21 O 0.00500 -0.04191 -0.06846 22 O -0.00105 -0.02376 0.02214 23 O 0.01041 -0.00524 0.02421 24 O 0.00866 0.01039 -0.01628 25 O 0.00404 0.00756 -0.01105 26 O -0.05184 0.02263 -0.04647 27 O -0.00309 0.00637 -0.00802 28 O -0.01624 -0.02101 -0.00871 29 O -0.00556 -0.03710 -0.36333 30 O -0.00096 0.01441 0.52799 31 O -0.45861 0.00618 -0.69256 32 O 0.45901 0.00394 -0.69145 33 O -0.00210 -0.00022 0.00902 34 O -0.01892 -0.01145 0.49296 35 O -0.01322 0.01450 -0.01926 36 O 0.01020 0.01846 -0.03203 37 O 0.00324 0.00746 0.00797 38 O -0.00290 0.02614 -0.02180 39 O 0.00196 0.01682 0.00072 40 O -0.00592 0.01182 -0.00020 41 O 0.00561 0.00358 0.00271 42 O 0.00174 -0.02943 0.02506 43 O -0.01841 -0.00748 0.02387 44 O -0.00128 0.01513 1.33925 45 O -0.00411 0.00800 1.34418 46 O 0.00103 -0.00504 1.35704 47 Ru 0.00064 0.01118 1.68299 48 Ru 0.00095 -0.01650 -2.32467 49 Ru -0.00896 -0.01701 0.34606 50 Ru 0.02431 0.08207 -0.35118 51 Ru -0.00078 -0.00693 0.00966 52 Ru -0.00587 0.01096 0.01284 53 Ru -0.00294 -0.03156 0.01622 54 Ru 0.02005 0.00588 -0.00500 55 Ru -0.00006 -0.00312 1.71332 56 Ru 0.00273 0.01572 -2.32359 57 Ru -0.00330 0.03194 0.43211 58 Ru 0.03116 0.01112 -0.30392 59 Ru 0.00151 -0.00411 -0.01645 60 Ru 0.00695 -0.00520 -0.01254 61 Ru 0.02109 -0.02472 0.06609 62 Ru 0.00093 -0.01001 1.70245 63 Ru -0.00042 -0.00046 -2.30839 64 Ru 0.00213 -0.05474 0.31806 65 Ru 0.01822 -0.09428 -0.38832 66 Ru 0.00082 0.02281 -0.00848 67 Ru -0.00577 0.01952 -0.02256 68 Ru -0.01759 0.01450 0.08941 69 O -0.00554 0.00935 -0.05522 70 O 0.00291 0.02671 -0.05950 71 O -0.00283 -0.01308 -0.01136 72 O 0.01626 -0.00247 -0.01945 73 Ni 0.00145 0.00138 0.00978 74 Ni -0.00901 -0.00855 0.00888 75 O 0.04009 0.01170 -0.01943 76 H -0.03549 0.06313 0.01404 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193616 0.000898 20.168607 ( 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 0.022314 -0.022606 23.324852 ( 0.0000, 0.0000, 0.0000) 9 O 3.187720 -0.006083 22.678725 ( 0.0000, 0.0000, 0.0000) 10 O 1.237253 1.552893 21.413776 ( 0.0000, 0.0000, 0.0000) 11 O 5.148873 1.549974 21.420661 ( 0.0000, 0.0000, 0.0000) 12 O -0.003128 0.029784 25.758127 ( 0.0000, 0.0000, 0.0000) 13 O 4.436418 1.533208 24.588622 ( 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 3.194390 3.105450 20.172315 ( 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 0.007248 3.076983 23.412469 ( 0.0000, 0.0000, 0.0000) 23 O 3.187624 3.064282 22.739393 ( 0.0000, 0.0000, 0.0000) 24 O 1.245032 4.642835 21.423499 ( 0.0000, 0.0000, 0.0000) 25 O 5.140734 4.644199 21.427641 ( 0.0000, 0.0000, 0.0000) 26 O -0.174975 3.134924 25.892565 ( 0.0000, 0.0000, 0.0000) 27 O 4.429582 4.765424 24.558931 ( 0.0000, 0.0000, 0.0000) 28 O 1.980556 4.734623 24.614841 ( 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 3.194275 6.204381 20.170061 ( 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 0.030393 6.235365 23.306065 ( 0.0000, 0.0000, 0.0000) 38 O 3.185738 6.217279 22.670683 ( 0.0000, 0.0000, 0.0000) 39 O 1.245551 7.769846 21.385957 ( 0.0000, 0.0000, 0.0000) 40 O 5.137297 7.765084 21.396562 ( 0.0000, 0.0000, 0.0000) 41 O 0.012741 6.272632 25.726106 ( 0.0000, 0.0000, 0.0000) 42 O 4.432665 7.797426 24.559531 ( 0.0000, 0.0000, 0.0000) 43 O 1.985847 7.799208 24.570836 ( 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 -0.005334 -0.010391 21.405455 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195292 1.546359 21.447504 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208979 0.030596 24.855899 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013819 1.474768 24.618719 ( 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 -0.004699 3.105736 21.450788 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189813 4.668204 21.453481 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207514 3.221211 24.762243 ( 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 -0.007303 6.201677 21.439060 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186651 7.765454 21.440608 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212256 6.296251 24.901265 ( 0.0000, 0.0000, 0.0000) 69 O 3.218717 6.272347 26.583722 ( 0.0000, 0.0000, 0.0000) 70 O 3.317892 3.048799 26.448773 ( 0.0000, 0.0000, 0.0000) 71 O 3.216097 -0.039372 26.546511 ( 0.0000, 0.0000, 0.0000) 72 O 1.968972 1.564784 24.654808 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011374 7.757166 24.567935 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013956 4.758695 24.588815 ( 0.0000, 0.0000, 1.1000) 75 O 0.447903 3.084337 27.177514 ( 0.0000, 0.0000, 0.0000) 76 H -0.272965 3.444664 27.740151 ( 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 06:44:07 -3.27 +inf -538.310840 3 1 +0.0001 iter: 2 06:45:02 -2.15 -1.96 -563.499835 3 1 +0.0009 iter: 3 06:45:57 -2.31 -1.40 -536.595948 4 1 +0.0003 iter: 4 06:46:52 -3.48 -2.42 -536.307327 3 1 +0.0003 iter: 5 06:47:48 -3.98 -2.76 -536.244981 3 1 +0.0004 iter: 6 06:48:43 -4.08 -2.97 -536.241133 3 1 +0.0006 iter: 7 06:49:38 -4.79 -2.77 -536.210054 3 1 +0.0006 iter: 8 06:50:33 -4.81 -3.26 -536.205281 3 1 +0.0008 iter: 9 06:51:29 -4.73 -3.37 -536.202871 3 1 +0.0009 iter: 10 06:52:24 -5.41 -3.74 -536.202658 2 1 +0.0010 iter: 11 06:53:19 -5.55 -3.67 -536.203383 2 1 +0.0007 iter: 12 06:54:14 -6.24 -3.74 -536.202803 2 1 +0.0006 iter: 13 06:55:10 -6.33 -3.91 -536.202922 2 1 +0.0006 iter: 14 06:56:05 -6.21 -3.96 -536.202733 2 1 +0.0006 iter: 15 06:57:00 -6.39 -4.05 -536.202953 2 1 +0.0006 Converged after 15 iterations. Dipole moment: (-55.266479, -47.296665, -0.152075) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000555) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000011) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, 0.000014) 11 O ( 0.000000, 0.000000, 0.000013) 12 O ( 0.000000, 0.000000, -0.000239) 13 O ( 0.000000, 0.000000, -0.000004) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000012) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000035) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, -0.000008) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000005) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000048) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000012) 43 O ( 0.000000, 0.000000, 0.000009) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, 0.000061) 48 Ru ( 0.000000, 0.000000, -0.000014) 49 Ru ( 0.000000, 0.000000, 0.000011) 50 Ru ( 0.000000, 0.000000, -0.000047) 51 Ru ( 0.000000, 0.000000, 0.000073) 52 Ru ( 0.000000, 0.000000, 0.000012) 53 Ru ( 0.000000, 0.000000, 0.000091) 54 Ru ( 0.000000, 0.000000, -0.000777) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000030) 57 Ru ( 0.000000, 0.000000, -0.000009) 58 Ru ( 0.000000, 0.000000, -0.000022) 59 Ru ( 0.000000, 0.000000, 0.000258) 60 Ru ( 0.000000, 0.000000, 0.000030) 61 Ru ( 0.000000, 0.000000, 0.000037) 62 Ru ( 0.000000, 0.000000, 0.000081) 63 Ru ( 0.000000, 0.000000, -0.000066) 64 Ru ( 0.000000, 0.000000, 0.000007) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000117) 67 Ru ( 0.000000, 0.000000, 0.000020) 68 Ru ( 0.000000, 0.000000, 0.000091) 69 O ( 0.000000, 0.000000, 0.000037) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000041) 72 O ( 0.000000, 0.000000, -0.000003) 73 Ni ( 0.000000, 0.000000, 0.000480) 74 Ni ( 0.000000, 0.000000, 0.000395) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.903797 Potential: -564.092767 External: +0.000000 XC: -398.020771 Entropy (-ST): -0.426943 Local: +25.220259 -------------------------- Free energy: -536.416424 Extrapolated: -536.202953 Dipole-layer corrected work functions: 5.705008, 6.166391 eV Spin contamination: 0.001664 electrons Fermi level: -5.93570 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05917 0.30732 -6.05918 0.30733 0 347 -5.99679 0.25746 -5.99679 0.25746 0 348 -5.95004 0.19041 -5.94988 0.19014 0 349 -5.91416 0.13132 -5.91415 0.13130 1 346 -6.00545 0.26713 -6.00546 0.26714 1 347 -5.96965 0.22118 -5.96966 0.22119 1 348 -5.92871 0.15504 -5.92869 0.15501 1 349 -5.88893 0.09395 -5.88890 0.09391 No gap Forces in eV/Ang: 0 O -0.00481 0.03689 -0.34954 1 O 0.00139 -0.03229 0.49925 2 O -0.45933 -0.00518 -0.68528 3 O 0.45589 -0.00568 -0.67985 4 O -0.00018 0.01034 -0.00194 5 O -0.01025 0.06964 0.27114 6 O 0.00705 0.01711 -0.04824 7 O -0.01668 0.01385 -0.06183 8 O -0.00009 -0.04036 0.00472 9 O -0.00507 -0.00223 -0.01612 10 O -0.00475 -0.00010 -0.01148 11 O 0.00535 0.00027 -0.01208 12 O -0.00008 0.00505 -0.00687 13 O 0.03241 -0.00629 -0.01510 14 O -0.00927 -0.01477 -0.37229 15 O -0.00089 0.00143 0.45604 16 O -0.46578 -0.00079 -0.69196 17 O 0.46578 0.00105 -0.69052 18 O 0.00195 0.01128 0.01740 19 O -0.02217 -0.07942 0.41451 20 O -0.00806 -0.03093 -0.05897 21 O 0.00521 -0.04093 -0.06845 22 O 0.00475 -0.02025 0.00407 23 O 0.00575 0.00172 -0.01026 24 O 0.00870 0.00336 -0.00998 25 O 0.00136 0.00129 -0.00702 26 O 0.01739 0.04086 -0.05437 27 O 0.00208 0.01757 -0.01057 28 O -0.05194 -0.01017 -0.01261 29 O -0.00633 -0.03680 -0.35588 30 O -0.00075 0.01417 0.52973 31 O -0.45812 0.00612 -0.68727 32 O 0.45866 0.00379 -0.68629 33 O 0.00221 0.00378 0.00010 34 O -0.02208 -0.01348 0.49635 35 O -0.01134 0.01450 -0.01569 36 O 0.00885 0.01892 -0.03039 37 O -0.00132 0.01810 0.01834 38 O -0.00059 0.01138 -0.02022 39 O 0.00080 0.00621 -0.00862 40 O -0.00205 0.00699 -0.00389 41 O -0.00198 0.00698 -0.01654 42 O 0.02588 0.01937 0.00443 43 O -0.02561 0.00615 -0.00763 44 O -0.00138 0.01507 1.34916 45 O -0.00382 0.00776 1.35262 46 O 0.00098 -0.00499 1.36697 47 Ru 0.00077 0.01098 1.67675 48 Ru 0.00090 -0.01573 -2.30190 49 Ru -0.00758 -0.01270 0.35735 50 Ru 0.02298 0.08189 -0.33340 51 Ru -0.00253 0.00955 0.00034 52 Ru -0.00086 -0.00814 -0.00948 53 Ru 0.00805 0.00602 0.04604 54 Ru 0.00711 -0.01865 0.00141 55 Ru -0.00020 -0.00273 1.70977 56 Ru 0.00274 0.01528 -2.29951 57 Ru -0.00200 0.02925 0.44360 58 Ru 0.02962 0.01144 -0.28920 59 Ru 0.00270 0.00303 -0.02837 60 Ru 0.00524 0.02005 0.00797 61 Ru 0.00593 0.00819 0.04589 62 Ru 0.00092 -0.01023 1.69813 63 Ru -0.00058 -0.00079 -2.28568 64 Ru 0.00365 -0.05571 0.32557 65 Ru 0.01729 -0.09211 -0.37908 66 Ru -0.00153 -0.00759 0.00094 67 Ru 0.00031 0.00263 0.01502 68 Ru -0.00423 -0.01505 0.05486 69 O -0.00531 -0.01000 -0.04526 70 O -0.00888 -0.00132 -0.02295 71 O 0.00021 0.01541 -0.03635 72 O -0.01717 0.01301 -0.01536 73 Ni -0.00296 -0.00090 -0.00133 74 Ni -0.00433 0.00460 0.00610 75 O -0.02135 0.01046 0.02814 76 H 0.02375 0.01698 -0.02145 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193614 0.001278 20.168727 ( 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 0.022613 -0.023455 23.325064 ( 0.0000, 0.0000, 0.0000) 9 O 3.187677 -0.006073 22.678126 ( 0.0000, 0.0000, 0.0000) 10 O 1.237234 1.553051 21.413751 ( 0.0000, 0.0000, 0.0000) 11 O 5.148950 1.550183 21.420393 ( 0.0000, 0.0000, 0.0000) 12 O -0.002974 0.031053 25.758426 ( 0.0000, 0.0000, 0.0000) 13 O 4.437541 1.533358 24.587423 ( 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 3.194501 3.105710 20.172912 ( 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 0.007161 3.076491 23.412922 ( 0.0000, 0.0000, 0.0000) 23 O 3.187955 3.064342 22.739118 ( 0.0000, 0.0000, 0.0000) 24 O 1.245440 4.643132 21.423004 ( 0.0000, 0.0000, 0.0000) 25 O 5.140832 4.644430 21.427247 ( 0.0000, 0.0000, 0.0000) 26 O -0.175799 3.136633 25.889874 ( 0.0000, 0.0000, 0.0000) 27 O 4.430187 4.766763 24.558026 ( 0.0000, 0.0000, 0.0000) 28 O 1.978623 4.734525 24.613907 ( 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 3.194209 6.204317 20.170257 ( 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 0.030756 6.236159 23.306675 ( 0.0000, 0.0000, 0.0000) 38 O 3.185637 6.218001 22.669433 ( 0.0000, 0.0000, 0.0000) 39 O 1.245678 7.770343 21.385870 ( 0.0000, 0.0000, 0.0000) 40 O 5.137242 7.765411 21.396462 ( 0.0000, 0.0000, 0.0000) 41 O 0.012994 6.273528 25.725672 ( 0.0000, 0.0000, 0.0000) 42 O 4.433544 7.797678 24.560091 ( 0.0000, 0.0000, 0.0000) 43 O 1.984593 7.799915 24.571113 ( 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 -0.005347 -0.010253 21.405501 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195280 1.546447 21.447411 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208891 0.030741 24.857070 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014121 1.474897 24.618919 ( 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 -0.004658 3.105906 21.450089 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190047 4.668089 21.453195 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207801 3.221633 24.763810 ( 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 -0.007359 6.201992 21.438962 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186692 7.765838 21.440356 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212211 6.296687 24.903496 ( 0.0000, 0.0000, 0.0000) 69 O 3.218645 6.272451 26.581885 ( 0.0000, 0.0000, 0.0000) 70 O 3.317918 3.050042 26.446705 ( 0.0000, 0.0000, 0.0000) 71 O 3.216288 -0.039159 26.545860 ( 0.0000, 0.0000, 0.0000) 72 O 1.968458 1.565760 24.653868 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011358 7.757778 24.567998 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013878 4.759254 24.589079 ( 0.0000, 0.0000, 1.1000) 75 O 0.448276 3.084721 27.177530 ( 0.0000, 0.0000, 0.0000) 76 H -0.273591 3.447561 27.739410 ( 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 06:59:31 -3.07 +inf -539.650236 3 1 +0.0015 iter: 2 07:00:27 -1.62 -1.78 -598.495106 37 1 +0.0017 iter: 3 07:01:22 -2.07 -1.28 -538.834023 36 1 +0.0005 iter: 4 07:02:17 -2.45 -1.96 -536.649503 4 1 +0.0005 iter: 5 07:03:12 -2.49 -2.41 -536.483673 3 1 +0.0007 iter: 6 07:04:08 -3.65 -2.36 -536.256069 3 1 +0.0005 iter: 7 07:05:03 -4.15 -2.85 -536.226862 3 1 +0.0005 iter: 8 07:05:58 -4.26 -3.03 -536.206238 2 1 +0.0006 iter: 9 07:06:53 -5.01 -3.34 -536.207378 3 1 +0.0006 iter: 10 07:07:48 -4.91 -3.37 -536.203167 2 1 +0.0007 iter: 11 07:08:44 -5.16 -3.42 -536.202445 3 1 +0.0006 iter: 12 07:09:39 -5.49 -3.72 -536.202346 2 1 +0.0006 iter: 13 07:10:34 -5.76 -3.78 -536.202735 2 1 +0.0006 iter: 14 07:11:29 -6.06 -3.77 -536.201964 2 1 +0.0007 iter: 15 07:12:24 -5.96 -3.65 -536.202542 2 1 +0.0006 iter: 16 07:13:20 -6.34 -3.81 -536.202172 2 1 +0.0006 iter: 17 07:14:15 -6.38 -3.96 -536.201979 2 1 +0.0008 iter: 18 07:15:10 -6.63 -4.03 -536.201812 2 1 +0.0008 Converged after 18 iterations. Dipole moment: (-55.293503, -47.375111, -0.146738) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000668) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000009) 9 O ( 0.000000, 0.000000, -0.000005) 10 O ( 0.000000, 0.000000, 0.000011) 11 O ( 0.000000, 0.000000, 0.000010) 12 O ( 0.000000, 0.000000, -0.000199) 13 O ( 0.000000, 0.000000, -0.000004) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000009) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000028) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, 0.000006) 28 O ( 0.000000, 0.000000, 0.000009) 29 O ( 0.000000, 0.000000, 0.000005) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000041) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, 0.000008) 43 O ( 0.000000, 0.000000, 0.000006) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000047) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, 0.000005) 50 Ru ( 0.000000, 0.000000, -0.000040) 51 Ru ( 0.000000, 0.000000, 0.000049) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000092) 54 Ru ( 0.000000, 0.000000, -0.000645) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000019) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, -0.000021) 59 Ru ( 0.000000, 0.000000, 0.000201) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, 0.000059) 62 Ru ( 0.000000, 0.000000, 0.000071) 63 Ru ( 0.000000, 0.000000, -0.000028) 64 Ru ( 0.000000, 0.000000, 0.000008) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000119) 67 Ru ( 0.000000, 0.000000, 0.000022) 68 Ru ( 0.000000, 0.000000, 0.000103) 69 O ( 0.000000, 0.000000, 0.000043) 70 O ( 0.000000, 0.000000, 0.000011) 71 O ( 0.000000, 0.000000, 0.000048) 72 O ( 0.000000, 0.000000, -0.000004) 73 Ni ( 0.000000, 0.000000, 0.000392) 74 Ni ( 0.000000, 0.000000, 0.000437) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.893047 Potential: -564.053790 External: +0.000000 XC: -398.031224 Entropy (-ST): -0.427928 Local: +25.204119 -------------------------- Free energy: -536.415776 Extrapolated: -536.201812 Dipole-layer corrected work functions: 5.707282, 6.152473 eV Spin contamination: 0.001377 electrons Fermi level: -5.92988 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05405 0.30766 -6.05405 0.30766 0 347 -5.98970 0.25596 -5.98969 0.25595 0 348 -5.94682 0.19464 -5.94667 0.19439 0 349 -5.90823 0.13113 -5.90821 0.13111 1 346 -5.99839 0.26580 -5.99838 0.26580 1 347 -5.96388 0.22124 -5.96387 0.22123 1 348 -5.92201 0.15358 -5.92199 0.15354 1 349 -5.88335 0.09426 -5.88330 0.09420 No gap Forces in eV/Ang: 0 O -0.00450 0.03696 -0.36472 1 O 0.00144 -0.03268 0.49395 2 O -0.46551 -0.00508 -0.68525 3 O 0.46212 -0.00563 -0.67991 4 O -0.00075 0.01637 -0.01186 5 O -0.01123 0.07071 0.26843 6 O 0.00690 0.01789 -0.05287 7 O -0.01658 0.01468 -0.06579 8 O 0.00139 -0.03793 0.00461 9 O -0.00727 -0.00050 -0.02449 10 O -0.00718 -0.00109 -0.00843 11 O 0.00736 -0.00112 -0.00892 12 O 0.00190 -0.00397 0.01143 13 O 0.01742 -0.01459 -0.00893 14 O -0.00995 -0.01404 -0.38762 15 O -0.00100 0.00171 0.45049 16 O -0.47194 -0.00105 -0.69214 17 O 0.47191 0.00083 -0.69067 18 O 0.00138 0.00977 0.00827 19 O -0.02132 -0.07873 0.41374 20 O -0.00935 -0.03135 -0.06233 21 O 0.00633 -0.04140 -0.07149 22 O 0.00444 -0.02054 -0.00873 23 O 0.00686 0.00592 -0.00931 24 O -0.00059 0.00365 -0.00725 25 O 0.00994 0.00332 -0.00524 26 O 0.02160 0.06152 -0.04234 27 O -0.00591 0.03442 -0.02624 28 O -0.03702 0.00354 -0.01874 29 O -0.00603 -0.03759 -0.37054 30 O -0.00076 0.01427 0.52316 31 O -0.46438 0.00628 -0.68726 32 O 0.46488 0.00394 -0.68621 33 O 0.00236 0.00159 -0.00827 34 O -0.02155 -0.01117 0.49078 35 O -0.01329 0.01444 -0.01915 36 O 0.01057 0.01891 -0.03356 37 O 0.00066 0.01100 0.00501 38 O -0.00101 0.01076 -0.03916 39 O -0.00246 0.00732 -0.01290 40 O -0.00003 0.00838 -0.00682 41 O -0.00103 0.00594 -0.01757 42 O 0.00591 0.01514 -0.00704 43 O -0.01543 0.00472 -0.01586 44 O -0.00141 0.01523 1.35852 45 O -0.00393 0.00778 1.36224 46 O 0.00090 -0.00530 1.37670 47 Ru 0.00074 0.01102 1.66705 48 Ru 0.00085 -0.01683 -2.31849 49 Ru -0.00793 -0.01210 0.34802 50 Ru 0.02358 0.07900 -0.34911 51 Ru -0.00013 0.00662 0.00318 52 Ru 0.00032 -0.00311 0.00306 53 Ru 0.00926 0.02213 -0.06751 54 Ru 0.00243 0.00510 -0.03112 55 Ru -0.00009 -0.00271 1.69967 56 Ru 0.00277 0.01595 -2.31625 57 Ru -0.00228 0.02943 0.43599 58 Ru 0.03009 0.01370 -0.30414 59 Ru 0.00457 0.00306 -0.00378 60 Ru 0.00089 0.02822 0.01054 61 Ru -0.01332 0.02411 -0.13758 62 Ru 0.00091 -0.01020 1.68790 63 Ru -0.00046 -0.00030 -2.30162 64 Ru 0.00274 -0.05544 0.31968 65 Ru 0.01792 -0.09202 -0.39093 66 Ru 0.00524 -0.00680 0.00693 67 Ru -0.00306 -0.00300 0.00905 68 Ru -0.01589 -0.01159 -0.14006 69 O -0.01092 -0.00971 0.10569 70 O 0.00658 -0.01204 0.09656 71 O -0.00135 0.01225 0.02505 72 O -0.00480 0.01330 -0.02056 73 Ni -0.00140 0.00185 -0.00580 74 Ni -0.00659 -0.00430 -0.01394 75 O -0.07131 0.06729 0.04727 76 H 0.07134 -0.00023 -0.05568 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193591 0.001761 20.168699 ( 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 0.022765 -0.024279 23.325275 ( 0.0000, 0.0000, 0.0000) 9 O 3.187489 -0.006063 22.677722 ( 0.0000, 0.0000, 0.0000) 10 O 1.237155 1.553008 21.413654 ( 0.0000, 0.0000, 0.0000) 11 O 5.149015 1.550185 21.420268 ( 0.0000, 0.0000, 0.0000) 12 O -0.002813 0.030933 25.758751 ( 0.0000, 0.0000, 0.0000) 13 O 4.438217 1.533079 24.586949 ( 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 3.194550 3.105938 20.173219 ( 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 0.007264 3.075799 23.413195 ( 0.0000, 0.0000, 0.0000) 23 O 3.188073 3.064304 22.739303 ( 0.0000, 0.0000, 0.0000) 24 O 1.245537 4.643328 21.422761 ( 0.0000, 0.0000, 0.0000) 25 O 5.140975 4.644574 21.427107 ( 0.0000, 0.0000, 0.0000) 26 O -0.175681 3.137824 25.889045 ( 0.0000, 0.0000, 0.0000) 27 O 4.430101 4.767186 24.557592 ( 0.0000, 0.0000, 0.0000) 28 O 1.977738 4.734299 24.613626 ( 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 3.194216 6.204209 20.170361 ( 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 0.030832 6.236432 23.306916 ( 0.0000, 0.0000, 0.0000) 38 O 3.185577 6.218354 22.668812 ( 0.0000, 0.0000, 0.0000) 39 O 1.245714 7.770603 21.385705 ( 0.0000, 0.0000, 0.0000) 40 O 5.137140 7.765652 21.396369 ( 0.0000, 0.0000, 0.0000) 41 O 0.013054 6.273622 25.725472 ( 0.0000, 0.0000, 0.0000) 42 O 4.433855 7.797712 24.560271 ( 0.0000, 0.0000, 0.0000) 43 O 1.984111 7.799940 24.571064 ( 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 -0.005380 -0.010239 21.405583 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195234 1.546562 21.447455 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209110 0.030696 24.856480 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014221 1.474947 24.618846 ( 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 -0.004594 3.105914 21.449827 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190142 4.668217 21.453156 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207822 3.221702 24.763271 ( 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 -0.007337 6.202149 21.439034 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186624 7.766010 21.440177 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211899 6.296596 24.902884 ( 0.0000, 0.0000, 0.0000) 69 O 3.218432 6.272471 26.582503 ( 0.0000, 0.0000, 0.0000) 70 O 3.317852 3.050133 26.447044 ( 0.0000, 0.0000, 0.0000) 71 O 3.216236 -0.039127 26.545964 ( 0.0000, 0.0000, 0.0000) 72 O 1.968315 1.565901 24.653326 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011337 7.757744 24.568143 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013618 4.759059 24.589140 ( 0.0000, 0.0000, 1.1000) 75 O 0.448254 3.085492 27.177539 ( 0.0000, 0.0000, 0.0000) 76 H -0.273049 3.447905 27.738999 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:17:41 -4.29 +inf -536.248876 3 1 +0.0007 iter: 2 07:18:36 -3.72 -2.77 -536.861449 3 1 +0.0013 iter: 3 07:19:32 -3.88 -2.16 -536.204413 3 1 +0.0009 iter: 4 07:20:27 -4.61 -3.48 -536.202285 3 1 +0.0010 iter: 5 07:21:22 -5.18 -3.87 -536.201933 2 1 +0.0010 iter: 6 07:22:17 -5.36 -4.00 -536.201984 2 1 +0.0008 iter: 7 07:23:12 -6.08 -4.07 -536.201534 2 1 +0.0009 Converged after 7 iterations. Dipole moment: (-55.325786, -47.336017, -0.149479) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000801) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000009) 9 O ( 0.000000, 0.000000, -0.000007) 10 O ( 0.000000, 0.000000, 0.000011) 11 O ( 0.000000, 0.000000, 0.000011) 12 O ( 0.000000, 0.000000, -0.000212) 13 O ( 0.000000, 0.000000, -0.000005) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, -0.000010) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000032) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, 0.000006) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000005) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000042) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000007) 42 O ( 0.000000, 0.000000, 0.000008) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000056) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000005) 50 Ru ( 0.000000, 0.000000, -0.000044) 51 Ru ( 0.000000, 0.000000, 0.000053) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, 0.000111) 54 Ru ( 0.000000, 0.000000, -0.000698) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000023) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000023) 59 Ru ( 0.000000, 0.000000, 0.000214) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, 0.000076) 62 Ru ( 0.000000, 0.000000, 0.000087) 63 Ru ( 0.000000, 0.000000, -0.000037) 64 Ru ( 0.000000, 0.000000, 0.000010) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000127) 67 Ru ( 0.000000, 0.000000, 0.000023) 68 Ru ( 0.000000, 0.000000, 0.000130) 69 O ( 0.000000, 0.000000, 0.000058) 70 O ( 0.000000, 0.000000, 0.000021) 71 O ( 0.000000, 0.000000, 0.000060) 72 O ( 0.000000, 0.000000, -0.000006) 73 Ni ( 0.000000, 0.000000, 0.000419) 74 Ni ( 0.000000, 0.000000, 0.000471) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.294468 Potential: -563.523763 External: +0.000000 XC: -397.987294 Entropy (-ST): -0.429248 Local: +25.229680 -------------------------- Free energy: -536.416158 Extrapolated: -536.201534 Dipole-layer corrected work functions: 5.706778, 6.160283 eV Spin contamination: 0.001507 electrons Fermi level: -5.93353 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05843 0.30800 -6.05844 0.30800 0 347 -5.99205 0.25440 -5.99204 0.25439 0 348 -5.95153 0.19634 -5.95136 0.19607 0 349 -5.91249 0.13211 -5.91247 0.13207 1 346 -6.00081 0.26447 -6.00081 0.26447 1 347 -5.96824 0.22230 -5.96822 0.22228 1 348 -5.92443 0.15154 -5.92440 0.15149 1 349 -5.88738 0.09478 -5.88733 0.09471 No gap Forces in eV/Ang: 0 O -0.00425 0.03772 -0.35136 1 O 0.00154 -0.03260 0.50149 2 O -0.46199 -0.00533 -0.68506 3 O 0.45864 -0.00586 -0.67964 4 O -0.00095 0.02157 -0.01486 5 O -0.01029 0.07215 0.27394 6 O 0.00747 0.01851 -0.04814 7 O -0.01720 0.01521 -0.06082 8 O -0.00274 -0.02188 -0.00115 9 O -0.01178 -0.00098 0.01396 10 O -0.00598 -0.00248 -0.00975 11 O 0.00546 -0.00442 -0.00601 12 O 0.00296 -0.03557 0.03452 13 O 0.00017 -0.03383 0.01508 14 O -0.00997 -0.01425 -0.37430 15 O -0.00095 0.00204 0.45727 16 O -0.46841 -0.00097 -0.69211 17 O 0.46838 0.00097 -0.69073 18 O 0.00073 0.01002 0.00997 19 O -0.02152 -0.07904 0.41379 20 O -0.00890 -0.03133 -0.05732 21 O 0.00600 -0.04155 -0.06674 22 O 0.00700 -0.03453 -0.00981 23 O 0.00390 -0.00337 0.04292 24 O -0.00947 0.00565 -0.00177 25 O 0.01376 0.00417 0.00030 26 O 0.01874 0.06371 0.05577 27 O -0.04304 0.01587 -0.01574 28 O 0.02671 0.00326 -0.00114 29 O -0.00608 -0.03826 -0.35680 30 O -0.00079 0.01386 0.53103 31 O -0.46098 0.00640 -0.68735 32 O 0.46133 0.00408 -0.68628 33 O 0.00426 0.00294 -0.00402 34 O -0.02148 -0.01228 0.48930 35 O -0.01240 0.01454 -0.01471 36 O 0.00978 0.01892 -0.02923 37 O -0.01042 0.01608 -0.03334 38 O 0.00334 0.00051 0.02150 39 O -0.00388 0.00515 -0.01092 40 O -0.00015 0.01294 -0.00351 41 O -0.00408 0.00731 0.02857 42 O -0.02050 0.02724 0.00135 43 O 0.01535 -0.01328 -0.00453 44 O -0.00145 0.01530 1.33123 45 O -0.00426 0.00794 1.33617 46 O 0.00113 -0.00557 1.34997 47 Ru 0.00076 0.01108 1.69576 48 Ru 0.00084 -0.01808 -2.32321 49 Ru -0.00795 -0.01004 0.34442 50 Ru 0.02375 0.07713 -0.34581 51 Ru 0.00120 0.00782 -0.00546 52 Ru 0.00094 -0.00079 0.00428 53 Ru 0.00563 0.02410 -0.06525 54 Ru 0.00485 0.00958 -0.02873 55 Ru -0.00004 -0.00279 1.72688 56 Ru 0.00270 0.01727 -2.32089 57 Ru -0.00206 0.03012 0.43471 58 Ru 0.02956 0.01539 -0.29940 59 Ru 0.00463 0.00841 0.00086 60 Ru 0.00182 0.02594 0.00752 61 Ru -0.01807 0.02934 -0.16196 62 Ru 0.00096 -0.01015 1.71645 63 Ru -0.00039 -0.00022 -2.30662 64 Ru 0.00333 -0.05738 0.31499 65 Ru 0.01768 -0.09199 -0.38827 66 Ru 0.00459 -0.01008 0.00098 67 Ru -0.00219 0.00002 0.01379 68 Ru -0.01370 -0.00958 -0.16183 69 O -0.01036 -0.00783 0.18452 70 O 0.00561 -0.02228 0.17568 71 O -0.00761 0.01013 0.05492 72 O 0.01743 0.00078 -0.00694 73 Ni -0.00329 0.00274 0.00886 74 Ni -0.00769 -0.00295 -0.00230 75 O -0.15543 0.07252 0.04288 76 H 0.04258 0.00343 -0.02970 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni ORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.192845 0.016703 20.166981 ( 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 0.026924 -0.048448 23.332169 ( 0.0000, 0.0000, 0.0000) 9 O 3.181245 -0.006321 22.667451 ( 0.0000, 0.0000, 0.0000) 10 O 1.234669 1.551353 21.409881 ( 0.0000, 0.0000, 0.0000) 11 O 5.151024 1.549716 21.416069 ( 0.0000, 0.0000, 0.0000) 12 O 0.001981 0.026040 25.768975 ( 0.0000, 0.0000, 0.0000) 13 O 4.456388 1.522348 24.575547 ( 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 3.196001 3.113029 20.182880 ( 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 0.011062 3.054531 23.419241 ( 0.0000, 0.0000, 0.0000) 23 O 3.191333 3.063141 22.747129 ( 0.0000, 0.0000, 0.0000) 24 O 1.247413 4.649205 21.415724 ( 0.0000, 0.0000, 0.0000) 25 O 5.145697 4.648988 21.423153 ( 0.0000, 0.0000, 0.0000) 26 O -0.171591 3.173641 25.871711 ( 0.0000, 0.0000, 0.0000) 27 O 4.423114 4.779136 24.544948 ( 0.0000, 0.0000, 0.0000) 28 O 1.956692 4.727710 24.605951 ( 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 3.194728 6.201485 20.173088 ( 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 0.032241 6.243576 23.311755 ( 0.0000, 0.0000, 0.0000) 38 O 3.184108 6.228386 22.653277 ( 0.0000, 0.0000, 0.0000) 39 O 1.246533 7.778188 21.380456 ( 0.0000, 0.0000, 0.0000) 40 O 5.133850 7.773172 21.393631 ( 0.0000, 0.0000, 0.0000) 41 O 0.014470 6.275968 25.721315 ( 0.0000, 0.0000, 0.0000) 42 O 4.439891 7.799337 24.564926 ( 0.0000, 0.0000, 0.0000) 43 O 1.973339 7.798974 24.569050 ( 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 -0.006358 -0.009504 21.408509 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193859 1.549321 21.448887 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216098 0.029972 24.834835 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017209 1.477531 24.614638 ( 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 -0.002368 3.106180 21.440939 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192886 4.675121 21.452955 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207799 3.224215 24.740295 ( 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 -0.006372 6.206059 21.441545 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184162 7.770824 21.435872 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201689 6.292718 24.875687 ( 0.0000, 0.0000, 0.0000) 69 O 3.211581 6.272301 26.610759 ( 0.0000, 0.0000, 0.0000) 70 O 3.315439 3.050049 26.465525 ( 0.0000, 0.0000, 0.0000) 71 O 3.214169 -0.037692 26.551753 ( 0.0000, 0.0000, 0.0000) 72 O 1.966673 1.569040 24.638100 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010647 7.756004 24.573323 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.004881 4.751853 24.590700 ( 0.0000, 0.0000, 1.1000) 75 O 0.439581 3.110492 27.178533 ( 0.0000, 0.0000, 0.0000) 76 H -0.254136 3.455452 27.726639 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:25:43 -1.44 +inf -538.025525 3 1 +0.0013 iter: 2 07:26:39 -2.00 -1.99 -544.861691 37 1 +0.0008 iter: 3 07:27:34 -2.28 -1.67 -537.396654 3 1 +0.0017 iter: 4 07:28:30 -2.69 -2.00 -536.900963 3 1 +0.0004 iter: 5 07:29:25 -3.28 -2.18 -536.141579 3 1 +0.0009 iter: 6 07:30:20 -3.71 -2.68 -536.122145 3 1 +0.0011 iter: 7 07:31:16 -4.52 -2.63 -536.101220 3 1 +0.0011 iter: 8 07:32:11 -4.13 -2.76 -536.100213 2 1 +0.0013 iter: 9 07:33:06 -4.05 -2.66 -536.072563 2 1 +0.0011 iter: 10 07:34:02 -4.26 -2.85 -536.058933 2 1 +0.0012 iter: 11 07:34:57 -4.68 -2.99 -536.058246 3 1 +0.0012 iter: 12 07:35:52 -4.44 -2.98 -536.050013 3 1 +0.0014 iter: 13 07:36:48 -4.20 -3.04 -536.050309 3 1 +0.0012 iter: 14 07:37:43 -4.54 -3.10 -536.046799 3 1 +0.0011 iter: 15 07:38:38 -4.43 -3.19 -536.045060 3 1 +0.0012 iter: 16 07:39:34 -4.19 -3.28 -536.043436 3 1 +0.0014 iter: 17 07:40:29 -4.52 -3.42 -536.047802 3 1 +0.0010 iter: 18 07:41:24 -4.63 -3.20 -536.043106 3 1 +0.0010 iter: 19 07:42:20 -4.54 -3.40 -536.042490 2 1 +0.0011 iter: 20 07:43:15 -4.73 -3.52 -536.042170 2 1 +0.0011 iter: 21 07:44:10 -5.02 -3.51 -536.043751 2 1 +0.0011 iter: 22 07:45:06 -5.79 -3.50 -536.042230 2 1 +0.0012 iter: 23 07:46:01 -5.75 -3.69 -536.042195 2 1 +0.0011 iter: 24 07:46:56 -5.52 -3.72 -536.041946 2 1 +0.0010 iter: 25 07:47:52 -5.77 -3.78 -536.042597 2 1 +0.0011 iter: 26 07:48:47 -6.04 -3.66 -536.041685 2 1 +0.0013 iter: 27 07:49:42 -5.96 -3.71 -536.041684 2 1 +0.0008 iter: 28 07:50:38 -5.65 -3.86 -536.041579 2 1 +0.0007 iter: 29 07:51:33 -5.72 -3.90 -536.042130 2 1 +0.0007 iter: 30 07:52:28 -6.05 -3.86 -536.041507 2 1 +0.0010 iter: 31 07:53:24 -6.07 -3.98 -536.041556 2 1 +0.0004 iter: 32 07:54:19 -5.66 -4.14 -536.041465 2 1 +0.0005 iter: 33 07:55:14 -5.79 -4.14 -536.041723 2 1 +0.0004 iter: 34 07:56:10 -6.26 -4.08 -536.041358 2 1 +0.0004 Converged after 34 iterations. Dipole moment: (-56.334386, -46.117752, -0.211267) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000380) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000006) 9 O ( 0.000000, 0.000000, -0.000006) 10 O ( 0.000000, 0.000000, 0.000009) 11 O ( 0.000000, 0.000000, 0.000009) 12 O ( 0.000000, 0.000000, -0.000185) 13 O ( 0.000000, 0.000000, -0.000009) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000009) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000026) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, 0.000005) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000035) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000008) 43 O ( 0.000000, 0.000000, 0.000007) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000045) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, -0.000039) 51 Ru ( 0.000000, 0.000000, 0.000059) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, 0.000113) 54 Ru ( 0.000000, 0.000000, -0.000596) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, -0.000023) 59 Ru ( 0.000000, 0.000000, 0.000182) 60 Ru ( 0.000000, 0.000000, 0.000048) 61 Ru ( 0.000000, 0.000000, 0.000022) 62 Ru ( 0.000000, 0.000000, 0.000069) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, -0.000007) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, -0.000091) 67 Ru ( 0.000000, 0.000000, 0.000011) 68 Ru ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000012) 70 O ( 0.000000, 0.000000, -0.000005) 71 O ( 0.000000, 0.000000, 0.000070) 72 O ( 0.000000, 0.000000, -0.000010) 73 Ni ( 0.000000, 0.000000, 0.000343) 74 Ni ( 0.000000, 0.000000, 0.000331) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +391.370745 Potential: -555.893601 External: +0.000000 XC: -396.657112 Entropy (-ST): -0.427827 Local: +25.352523 -------------------------- Free energy: -536.255271 Extrapolated: -536.041358 Dipole-layer corrected work functions: 5.707859, 6.348825 eV Spin contamination: 0.001327 electrons Fermi level: -6.02834 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.15756 0.30995 -6.15757 0.30996 0 347 -6.08849 0.25635 -6.08849 0.25635 0 348 -6.03938 0.18499 -6.03929 0.18484 0 349 -6.00595 0.12995 -6.00593 0.12993 1 346 -6.09743 0.26642 -6.09743 0.26642 1 347 -6.06767 0.22903 -6.06767 0.22903 1 348 -6.01929 0.15163 -6.01927 0.15159 1 349 -5.98218 0.09476 -5.98216 0.09474 No gap Forces in eV/Ang: 0 O -0.00340 0.04081 -0.35546 1 O 0.00237 -0.02950 0.51046 2 O -0.46000 -0.00452 -0.68928 3 O 0.45673 -0.00594 -0.68418 4 O 0.01650 -0.11216 -0.00462 5 O -0.01618 0.08744 0.27228 6 O 0.00705 0.02889 -0.05119 7 O -0.01635 0.02968 -0.06330 8 O -0.04303 0.34181 -0.01773 9 O 0.06896 0.01634 0.19902 10 O 0.01710 0.00587 0.03616 11 O -0.01635 0.00733 0.06015 12 O -0.00951 0.19293 -0.23401 13 O -0.28105 0.15077 0.07258 14 O -0.00980 -0.01456 -0.38635 15 O -0.00111 0.00361 0.45722 16 O -0.46687 -0.00162 -0.69683 17 O 0.46737 0.00086 -0.69491 18 O 0.01036 -0.05839 -0.12968 19 O -0.01810 -0.06518 0.36213 20 O -0.01239 -0.03210 -0.05825 21 O 0.00995 -0.04248 -0.06665 22 O -0.03215 0.24339 -0.29298 23 O -0.00763 0.01322 -0.11395 24 O -0.05586 -0.06682 0.08827 25 O -0.03294 -0.05390 0.06778 26 O -0.02091 -0.23194 0.50068 27 O 0.03415 -0.15283 -0.03792 28 O 0.33583 0.04768 0.01250 29 O -0.00608 -0.03651 -0.36087 30 O -0.00209 0.00903 0.53568 31 O -0.45765 0.00601 -0.69190 32 O 0.45747 0.00442 -0.69074 33 O 0.00488 0.06654 -0.09485 34 O -0.01853 -0.01556 0.49186 35 O -0.01383 0.01839 -0.00724 36 O 0.01137 0.02071 -0.02180 37 O -0.02881 -0.13986 -0.09670 38 O 0.02749 -0.05307 0.31125 39 O -0.02752 -0.10316 0.03086 40 O 0.04334 -0.04986 0.02760 41 O -0.03228 -0.06838 0.09832 42 O -0.17779 -0.04922 -0.06820 43 O 0.19545 0.00559 -0.02174 44 O -0.00062 0.01791 1.33120 45 O -0.00396 0.00845 1.34275 46 O 0.00069 -0.01345 1.35180 47 Ru 0.00069 0.01164 1.67990 48 Ru -0.00016 -0.02867 -2.32407 49 Ru -0.00897 0.03306 0.31906 50 Ru 0.02240 0.04002 -0.33809 51 Ru 0.00809 -0.00623 -0.02408 52 Ru 0.01195 0.06857 -0.11477 53 Ru -0.07547 -0.04441 1.00680 54 Ru 0.08356 -0.48553 0.16288 55 Ru 0.00003 -0.00339 1.71155 56 Ru 0.00232 0.02524 -2.31885 57 Ru -0.00085 0.04475 0.48675 58 Ru 0.02603 0.04491 -0.28824 59 Ru -0.00401 -0.00387 0.06749 60 Ru 0.01162 -0.06855 -0.11989 61 Ru -0.07133 -0.16591 1.35761 62 Ru 0.00125 -0.00914 1.69911 63 Ru 0.00009 0.00313 -2.30727 64 Ru 0.00481 -0.08341 0.30337 65 Ru 0.01772 -0.08683 -0.38325 66 Ru 0.00324 0.05960 -0.04686 67 Ru 0.00720 0.06781 -0.13571 68 Ru -0.05479 0.09961 1.87881 69 O 0.00430 0.01940 -1.88875 70 O -0.04454 0.11660 -1.30499 71 O -0.00938 0.07410 -1.00794 72 O 0.19850 -0.03131 -0.00898 73 Ni -0.00582 0.01291 -0.00230 74 Ni 0.06175 0.24074 -0.07149 75 O 1.24354 -0.55397 -1.26362 76 H -1.33930 0.65539 0.87615 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193489 0.003437 20.168358 ( 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 0.022933 -0.027325 23.326100 ( 0.0000, 0.0000, 0.0000) 9 O 3.186729 -0.006307 22.676635 ( 0.0000, 0.0000, 0.0000) 10 O 1.236745 1.552810 21.413038 ( 0.0000, 0.0000, 0.0000) 11 O 5.149247 1.550104 21.419647 ( 0.0000, 0.0000, 0.0000) 12 O -0.002349 0.030575 25.759602 ( 0.0000, 0.0000, 0.0000) 13 O 4.440041 1.531035 24.586352 ( 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 3.194770 3.107017 20.174942 ( 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 0.007737 3.073199 23.413663 ( 0.0000, 0.0000, 0.0000) 23 O 3.188546 3.064298 22.740807 ( 0.0000, 0.0000, 0.0000) 24 O 1.245823 4.643825 21.422024 ( 0.0000, 0.0000, 0.0000) 25 O 5.141615 4.644943 21.426696 ( 0.0000, 0.0000, 0.0000) 26 O -0.175152 3.141704 25.886816 ( 0.0000, 0.0000, 0.0000) 27 O 4.427922 4.768462 24.555994 ( 0.0000, 0.0000, 0.0000) 28 O 1.976756 4.733517 24.612542 ( 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 3.194386 6.204364 20.170505 ( 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 0.030657 6.237544 23.306992 ( 0.0000, 0.0000, 0.0000) 38 O 3.185537 6.219774 22.667281 ( 0.0000, 0.0000, 0.0000) 39 O 1.245716 7.771488 21.385081 ( 0.0000, 0.0000, 0.0000) 40 O 5.136705 7.766639 21.396128 ( 0.0000, 0.0000, 0.0000) 41 O 0.013038 6.274068 25.724961 ( 0.0000, 0.0000, 0.0000) 42 O 4.433489 7.797910 24.560537 ( 0.0000, 0.0000, 0.0000) 43 O 1.983454 7.799154 24.570818 ( 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 -0.005319 -0.010036 21.405621 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195102 1.546245 21.447190 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209304 0.031964 24.854714 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014601 1.473746 24.617431 ( 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 -0.004266 3.106065 21.448669 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190431 4.670040 21.452904 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207860 3.222185 24.762198 ( 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 -0.007103 6.201884 21.438978 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186392 7.766358 21.440453 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210533 6.296384 24.900892 ( 0.0000, 0.0000, 0.0000) 69 O 3.217586 6.272084 26.584307 ( 0.0000, 0.0000, 0.0000) 70 O 3.317642 3.050089 26.448007 ( 0.0000, 0.0000, 0.0000) 71 O 3.215907 -0.038466 26.545843 ( 0.0000, 0.0000, 0.0000) 72 O 1.969511 1.566172 24.651619 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011348 7.758324 24.568228 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013067 4.759127 24.588924 ( 0.0000, 0.0000, 1.1000) 75 O 0.446341 3.088130 27.177698 ( 0.0000, 0.0000, 0.0000) 76 H -0.272836 3.450532 27.738849 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:58:42 -1.50 +inf -548.598107 2 1 +0.0004 iter: 2 07:59:37 -1.24 -1.59 -643.900623 37 1 -0.0001 iter: 3 08:00:32 -1.53 -1.21 -536.978074 36 1 +0.0001 iter: 4 08:01:27 -2.57 -2.30 -536.618455 3 1 +0.0001 iter: 5 08:02:22 -2.81 -2.46 -536.453734 4 1 +0.0002 iter: 6 08:03:18 -3.09 -2.42 -536.283539 3 1 +0.0002 iter: 7 08:04:13 -3.63 -2.68 -536.316312 3 1 +0.0002 iter: 8 08:05:08 -3.83 -2.60 -536.240206 3 1 +0.0002 iter: 9 08:06:03 -3.99 -2.85 -536.228795 3 1 +0.0002 iter: 10 08:06:58 -4.28 -2.91 -536.221649 3 1 +0.0002 iter: 11 08:07:54 -4.84 -3.00 -536.219132 2 1 +0.0003 iter: 12 08:08:49 -4.61 -2.99 -536.220965 3 1 +0.0002 iter: 13 08:09:44 -4.31 -2.94 -536.211499 3 1 +0.0002 iter: 14 08:10:39 -4.27 -3.08 -536.208011 3 1 +0.0002 iter: 15 08:11:34 -4.33 -3.17 -536.211784 2 1 +0.0003 iter: 16 08:12:30 -4.94 -3.01 -536.204213 2 1 +0.0003 iter: 17 08:13:25 -4.98 -3.39 -536.203043 2 1 +0.0003 iter: 18 08:14:20 -4.61 -3.39 -536.202712 2 1 +0.0003 iter: 19 08:15:15 -4.71 -3.41 -536.201787 2 1 +0.0003 iter: 20 08:16:10 -5.02 -3.60 -536.202368 2 1 +0.0003 iter: 21 08:17:06 -5.89 -3.68 -536.201825 2 1 +0.0004 iter: 22 08:18:01 -5.87 -3.74 -536.202542 2 1 +0.0003 iter: 23 08:18:56 -5.78 -3.65 -536.201972 2 1 +0.0002 iter: 24 08:19:51 -5.87 -3.90 -536.201961 2 1 +0.0003 iter: 25 08:20:46 -6.24 -3.95 -536.201888 2 1 +0.0003 iter: 26 08:21:41 -6.82 -4.02 -536.202067 2 1 +0.0002 Converged after 26 iterations. Dipole moment: (-55.452331, -47.308150, -0.154640) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000153) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000063) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000010) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000011) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000013) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000018) 51 Ru ( 0.000000, 0.000000, 0.000020) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000024) 54 Ru ( 0.000000, 0.000000, -0.000197) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000009) 59 Ru ( 0.000000, 0.000000, 0.000082) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, 0.000006) 62 Ru ( 0.000000, 0.000000, 0.000021) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000034) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 Ru ( 0.000000, 0.000000, 0.000014) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, -0.000004) 71 O ( 0.000000, 0.000000, 0.000012) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000108) 74 Ni ( 0.000000, 0.000000, 0.000122) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.637057 Potential: -562.911101 External: +0.000000 XC: -397.892950 Entropy (-ST): -0.428020 Local: +25.178938 -------------------------- Free energy: -536.416077 Extrapolated: -536.202067 Dipole-layer corrected work functions: 5.705268, 6.174432 eV Spin contamination: 0.000428 electrons Fermi level: -5.93985 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06461 0.30794 -6.06462 0.30794 0 347 -6.00051 0.25695 -6.00050 0.25695 0 348 -5.95515 0.19198 -5.95511 0.19191 0 349 -5.91734 0.12977 -5.91733 0.12976 1 346 -6.00918 0.26668 -6.00918 0.26668 1 347 -5.97394 0.22138 -5.97394 0.22138 1 348 -5.93228 0.15407 -5.93227 0.15406 1 349 -5.89346 0.09446 -5.89345 0.09445 No gap Forces in eV/Ang: 0 O -0.00445 0.03835 -0.35304 1 O 0.00158 -0.03236 0.49797 2 O -0.46112 -0.00507 -0.68614 3 O 0.45774 -0.00566 -0.68078 4 O 0.00131 -0.01972 -0.00680 5 O -0.01085 0.07254 0.26869 6 O 0.00434 0.01935 -0.05049 7 O -0.01405 0.01645 -0.06335 8 O -0.01260 0.04659 -0.02963 9 O -0.00197 0.00381 0.03132 10 O 0.00071 -0.00223 -0.00508 11 O 0.00199 -0.00254 -0.00078 12 O -0.00167 -0.01525 -0.00920 13 O -0.04989 0.01984 0.01025 14 O -0.01050 -0.01486 -0.37875 15 O -0.00110 0.00174 0.45170 16 O -0.46764 -0.00113 -0.69313 17 O 0.46763 0.00084 -0.69172 18 O -0.00247 -0.00911 -0.02181 19 O -0.02132 -0.07612 0.40081 20 O -0.01165 -0.03115 -0.05936 21 O 0.00883 -0.04136 -0.06858 22 O -0.00084 0.03481 -0.03584 23 O -0.00013 -0.00402 -0.00933 24 O -0.01605 -0.00800 0.00624 25 O -0.00112 -0.00792 0.00078 26 O 0.02653 0.02580 0.07995 27 O 0.02181 0.00037 -0.01384 28 O 0.04543 0.02915 0.00422 29 O -0.00602 -0.03845 -0.35891 30 O -0.00084 0.01352 0.52794 31 O -0.45989 0.00624 -0.68822 32 O 0.46015 0.00397 -0.68718 33 O 0.00139 0.01272 -0.01404 34 O -0.02136 -0.01487 0.48754 35 O -0.01444 0.01532 -0.01656 36 O 0.01184 0.01946 -0.03057 37 O -0.00787 -0.02095 -0.02368 38 O 0.00634 -0.02965 0.05281 39 O -0.00493 -0.01701 -0.00411 40 O 0.01205 -0.00926 -0.00273 41 O -0.00789 0.00978 0.02510 42 O -0.01689 0.01519 -0.01367 43 O 0.01912 0.00702 -0.01150 44 O -0.00137 0.01589 1.35114 45 O -0.00415 0.00768 1.35692 46 O 0.00108 -0.00657 1.36986 47 Ru 0.00081 0.01117 1.68496 48 Ru 0.00078 -0.01803 -2.30872 49 Ru -0.00824 -0.00393 0.34726 50 Ru 0.02316 0.07089 -0.34355 51 Ru -0.00256 -0.00782 -0.00468 52 Ru -0.00247 0.02354 0.00850 53 Ru 0.03229 -0.03022 -0.00843 54 Ru 0.00912 0.03743 -0.02748 55 Ru 0.00003 -0.00286 1.71737 56 Ru 0.00274 0.01725 -2.30622 57 Ru -0.00128 0.03317 0.44128 58 Ru 0.02951 0.01972 -0.29888 59 Ru 0.00199 -0.01375 -0.02113 60 Ru 0.00763 0.00943 -0.00513 61 Ru -0.03344 0.01985 -0.13630 62 Ru 0.00088 -0.01013 1.70535 63 Ru -0.00039 -0.00013 -2.29334 64 Ru 0.00354 -0.05979 0.31465 65 Ru 0.01773 -0.09155 -0.38651 66 Ru 0.00371 0.02134 -0.00222 67 Ru -0.00533 0.01504 -0.00051 68 Ru -0.01366 -0.00263 -0.01727 69 O -0.00110 -0.00468 -0.00533 70 O 0.00437 -0.00833 0.06941 71 O -0.00653 0.01076 -0.02114 72 O -0.00647 0.00024 -0.01251 73 Ni -0.00486 -0.02967 0.01597 74 Ni -0.00048 -0.00359 0.01472 75 O -0.06362 0.04655 -0.00238 76 H -0.05043 0.02358 0.00731 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193489 0.003137 20.168285 ( 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 0.022684 -0.027011 23.325722 ( 0.0000, 0.0000, 0.0000) 9 O 3.186681 -0.006241 22.676704 ( 0.0000, 0.0000, 0.0000) 10 O 1.236675 1.552722 21.412976 ( 0.0000, 0.0000, 0.0000) 11 O 5.149269 1.550046 21.419694 ( 0.0000, 0.0000, 0.0000) 12 O -0.002348 0.029979 25.759229 ( 0.0000, 0.0000, 0.0000) 13 O 4.439564 1.531180 24.586560 ( 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 3.194717 3.106957 20.174702 ( 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 0.007773 3.073580 23.413324 ( 0.0000, 0.0000, 0.0000) 23 O 3.188517 3.064257 22.740525 ( 0.0000, 0.0000, 0.0000) 24 O 1.245672 4.643611 21.422176 ( 0.0000, 0.0000, 0.0000) 25 O 5.141583 4.644726 21.426782 ( 0.0000, 0.0000, 0.0000) 26 O -0.174292 3.141659 25.887312 ( 0.0000, 0.0000, 0.0000) 27 O 4.428299 4.768142 24.556011 ( 0.0000, 0.0000, 0.0000) 28 O 1.977034 4.733738 24.612791 ( 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 3.194422 6.204585 20.170281 ( 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 0.030466 6.237129 23.306940 ( 0.0000, 0.0000, 0.0000) 38 O 3.185601 6.219422 22.667615 ( 0.0000, 0.0000, 0.0000) 39 O 1.245604 7.771204 21.384978 ( 0.0000, 0.0000, 0.0000) 40 O 5.136847 7.766458 21.396076 ( 0.0000, 0.0000, 0.0000) 41 O 0.012842 6.273836 25.724932 ( 0.0000, 0.0000, 0.0000) 42 O 4.433369 7.797782 24.560210 ( 0.0000, 0.0000, 0.0000) 43 O 1.983519 7.798957 24.570542 ( 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 -0.005354 -0.010238 21.405504 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195031 1.546507 21.447280 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209760 0.031629 24.854344 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014702 1.473625 24.616971 ( 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 -0.004242 3.105794 21.448590 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190486 4.670199 21.452842 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207437 3.222099 24.760976 ( 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 -0.007034 6.202024 21.438949 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186315 7.766431 21.440550 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210250 6.296174 24.900754 ( 0.0000, 0.0000, 0.0000) 69 O 3.217523 6.271938 26.583606 ( 0.0000, 0.0000, 0.0000) 70 O 3.317651 3.049720 26.448348 ( 0.0000, 0.0000, 0.0000) 71 O 3.215742 -0.038360 26.545353 ( 0.0000, 0.0000, 0.0000) 72 O 1.969498 1.565864 24.651514 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011315 7.757787 24.568210 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013162 4.758987 24.588989 ( 0.0000, 0.0000, 1.1000) 75 O 0.446366 3.088617 27.177714 ( 0.0000, 0.0000, 0.0000) 76 H -0.273337 3.450119 27.739234 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:24:13 -3.56 +inf -537.325247 3 1 +0.0003 iter: 2 08:25:08 -2.20 -2.04 -554.430893 3 1 +0.0002 iter: 3 08:26:03 -2.65 -1.51 -537.039891 4 1 +0.0001 iter: 4 08:26:58 -2.94 -2.20 -536.306505 2 1 +0.0001 iter: 5 08:27:53 -3.15 -2.74 -536.239696 3 1 +0.0002 iter: 6 08:28:48 -4.25 -2.78 -536.213028 3 1 +0.0002 iter: 7 08:29:44 -4.76 -3.32 -536.205247 3 1 +0.0002 iter: 8 08:30:39 -4.95 -3.63 -536.203526 2 1 +0.0002 iter: 9 08:31:34 -5.70 -3.61 -536.205912 2 1 +0.0002 iter: 10 08:32:29 -5.61 -3.53 -536.202605 2 1 +0.0003 iter: 11 08:33:24 -6.01 -3.99 -536.202771 2 1 +0.0002 iter: 12 08:34:19 -6.32 -4.08 -536.202677 2 1 +0.0002 Converged after 12 iterations. Dipole moment: (-55.452879, -47.249603, -0.153040) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000176) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000057) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000009) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000011) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000014) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000014) 51 Ru ( 0.000000, 0.000000, 0.000015) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000024) 54 Ru ( 0.000000, 0.000000, -0.000184) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000007) 59 Ru ( 0.000000, 0.000000, 0.000064) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, 0.000012) 62 Ru ( 0.000000, 0.000000, 0.000024) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000034) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 Ru ( 0.000000, 0.000000, 0.000023) 69 O ( 0.000000, 0.000000, 0.000009) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000013) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000106) 74 Ni ( 0.000000, 0.000000, 0.000121) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.472558 Potential: -563.711806 External: +0.000000 XC: -397.978892 Entropy (-ST): -0.427612 Local: +25.229270 -------------------------- Free energy: -536.416482 Extrapolated: -536.202677 Dipole-layer corrected work functions: 5.706691, 6.170999 eV Spin contamination: 0.000389 electrons Fermi level: -5.93885 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06378 0.30802 -6.06379 0.30802 0 347 -5.99922 0.25662 -5.99922 0.25662 0 348 -5.95435 0.19231 -5.95431 0.19224 0 349 -5.91657 0.13014 -5.91656 0.13013 1 346 -6.00788 0.26636 -6.00788 0.26636 1 347 -5.97335 0.22199 -5.97335 0.22199 1 348 -5.93109 0.15377 -5.93108 0.15376 1 349 -5.89245 0.09445 -5.89243 0.09443 No gap Forces in eV/Ang: 0 O -0.00450 0.03681 -0.36243 1 O 0.00150 -0.03183 0.49573 2 O -0.46549 -0.00493 -0.69055 3 O 0.46204 -0.00567 -0.68529 4 O 0.00116 -0.03543 -0.02142 5 O -0.01231 0.07018 0.26802 6 O 0.00716 0.02068 -0.05182 7 O -0.01685 0.01849 -0.06491 8 O -0.01393 0.07871 -0.03921 9 O -0.00318 0.00297 0.03236 10 O 0.00072 0.00374 -0.00907 11 O 0.00188 0.00025 -0.00010 12 O 0.00532 -0.00752 -0.03193 13 O -0.06173 0.01971 0.02481 14 O -0.00955 -0.01461 -0.38482 15 O -0.00112 0.00216 0.44784 16 O -0.47192 -0.00104 -0.69757 17 O 0.47195 0.00089 -0.69605 18 O -0.00401 -0.01354 -0.03556 19 O -0.02017 -0.07799 0.39744 20 O -0.00889 -0.03208 -0.06128 21 O 0.00590 -0.04235 -0.07009 22 O -0.00252 0.04893 -0.08321 23 O 0.00343 -0.00064 -0.01637 24 O -0.01350 -0.01318 0.01481 25 O -0.00895 -0.01349 0.00953 26 O 0.07824 -0.01264 0.16807 27 O 0.02042 -0.02038 -0.00957 28 O 0.05877 0.03953 0.00576 29 O -0.00625 -0.03662 -0.36826 30 O -0.00091 0.01335 0.52402 31 O -0.46423 0.00615 -0.69248 32 O 0.46465 0.00397 -0.69147 33 O 0.00310 0.01974 -0.03441 34 O -0.02223 -0.01208 0.48950 35 O -0.01301 0.01529 -0.01599 36 O 0.01047 0.01917 -0.03075 37 O -0.00695 -0.04439 -0.01162 38 O 0.00444 -0.03620 0.05651 39 O -0.00594 -0.02868 -0.01592 40 O 0.01339 -0.01300 -0.00975 41 O -0.00751 -0.00355 0.00225 42 O -0.03078 0.02092 -0.00860 43 O 0.03419 -0.00408 -0.00580 44 O -0.00150 0.01585 1.36184 45 O -0.00373 0.00773 1.36564 46 O 0.00081 -0.00664 1.38046 47 Ru 0.00076 0.01087 1.66792 48 Ru 0.00075 -0.01857 -2.31750 49 Ru -0.00766 -0.01089 0.34899 50 Ru 0.02309 0.07540 -0.34725 51 Ru -0.00694 0.01109 -0.00534 52 Ru 0.00535 0.02723 -0.00564 53 Ru -0.00549 -0.00561 0.05658 54 Ru 0.02221 -0.02424 0.04951 55 Ru -0.00005 -0.00300 1.69923 56 Ru 0.00279 0.01752 -2.31487 57 Ru -0.00223 0.03118 0.45445 58 Ru 0.02943 0.01671 -0.30190 59 Ru -0.00068 0.01340 0.01652 60 Ru 0.00989 -0.02613 0.01330 61 Ru 0.00715 0.00749 0.03322 62 Ru 0.00097 -0.00970 1.68759 63 Ru -0.00046 -0.00021 -2.30151 64 Ru 0.00386 -0.05474 0.32215 65 Ru 0.01736 -0.09207 -0.38882 66 Ru -0.00145 0.01330 0.00332 67 Ru 0.00414 0.01638 -0.04316 68 Ru -0.01222 0.00464 0.07597 69 O -0.00631 -0.01450 -0.08267 70 O -0.00061 -0.02753 -0.01659 71 O -0.01418 0.01570 -0.06467 72 O -0.00806 -0.00662 -0.00195 73 Ni -0.00885 -0.02089 0.01500 74 Ni -0.01023 0.02102 -0.02133 75 O -0.05457 -0.03870 -0.19189 76 H -0.02554 0.01793 -0.00967 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193527 -0.010567 20.165485 ( 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 0.013084 -0.010952 23.310153 ( 0.0000, 0.0000, 0.0000) 9 O 3.185788 -0.003504 22.680603 ( 0.0000, 0.0000, 0.0000) 10 O 1.234593 1.549847 21.411544 ( 0.0000, 0.0000, 0.0000) 11 O 5.149612 1.547995 21.422509 ( 0.0000, 0.0000, 0.0000) 12 O -0.002776 0.006509 25.743651 ( 0.0000, 0.0000, 0.0000) 13 O 4.420078 1.538569 24.596736 ( 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 3.192314 3.103421 20.163528 ( 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 0.008362 3.091013 23.399800 ( 0.0000, 0.0000, 0.0000) 23 O 3.186852 3.062709 22.729022 ( 0.0000, 0.0000, 0.0000) 24 O 1.240082 4.634752 21.429180 ( 0.0000, 0.0000, 0.0000) 25 O 5.139172 4.635920 21.430986 ( 0.0000, 0.0000, 0.0000) 26 O -0.142288 3.132034 25.909088 ( 0.0000, 0.0000, 0.0000) 27 O 4.444421 4.752222 24.560454 ( 0.0000, 0.0000, 0.0000) 28 O 1.989584 4.742523 24.624343 ( 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 3.195633 6.212886 20.161194 ( 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 0.023169 6.220091 23.304790 ( 0.0000, 0.0000, 0.0000) 38 O 3.187919 6.204489 22.682183 ( 0.0000, 0.0000, 0.0000) 39 O 1.241324 7.759134 21.381808 ( 0.0000, 0.0000, 0.0000) 40 O 5.142531 7.758409 21.394475 ( 0.0000, 0.0000, 0.0000) 41 O 0.005419 6.263506 25.723837 ( 0.0000, 0.0000, 0.0000) 42 O 4.428842 7.792730 24.548138 ( 0.0000, 0.0000, 0.0000) 43 O 1.987376 7.791167 24.561381 ( 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 -0.006648 -0.017296 21.400965 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192834 1.555554 21.450424 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223987 0.019538 24.844387 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017806 1.469348 24.603060 ( 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 -0.003976 3.096685 21.449429 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191806 4.673106 21.451441 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194204 3.216847 24.723596 ( 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 -0.004916 6.206285 21.437807 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184157 7.767944 21.443213 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202033 6.289074 24.899129 ( 0.0000, 0.0000, 0.0000) 69 O 3.216221 6.266663 26.555297 ( 0.0000, 0.0000, 0.0000) 70 O 3.318433 3.034680 26.458397 ( 0.0000, 0.0000, 0.0000) 71 O 3.209583 -0.035544 26.527459 ( 0.0000, 0.0000, 0.0000) 72 O 1.967973 1.553081 24.651317 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010085 7.738051 24.566634 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.017346 4.754149 24.589869 ( 0.0000, 0.0000, 1.1000) 75 O 0.448717 3.099707 27.175855 ( 0.0000, 0.0000, 0.0000) 76 H -0.290150 3.429423 27.754131 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:36:51 -1.41 +inf -537.465272 4 1 +0.0000 iter: 2 08:37:46 -1.91 -2.06 -550.440262 3 1 +0.0002 iter: 3 08:38:42 -2.16 -1.52 -538.678644 4 1 +0.0001 iter: 4 08:39:37 -2.96 -1.94 -536.545553 3 1 +0.0000 iter: 5 08:40:32 -3.58 -2.41 -536.351611 3 1 +0.0000 iter: 6 08:41:27 -3.35 -2.51 -536.261301 3 1 +0.0001 iter: 7 08:42:23 -3.65 -2.43 -536.288468 3 1 +0.0000 iter: 8 08:43:18 -3.53 -2.50 -536.124579 3 1 +0.0001 iter: 9 08:44:13 -4.04 -2.67 -536.097016 2 1 +0.0001 iter: 10 08:45:08 -3.98 -2.92 -536.091464 2 1 +0.0001 iter: 11 08:46:04 -4.41 -2.93 -536.088144 2 1 +0.0001 iter: 12 08:46:59 -4.70 -3.00 -536.087474 2 1 +0.0002 iter: 13 08:47:54 -4.44 -2.93 -536.091875 3 1 +0.0001 iter: 14 08:48:50 -4.41 -2.93 -536.083428 2 1 +0.0001 iter: 15 08:49:45 -4.40 -3.07 -536.082913 3 1 +0.0001 iter: 16 08:50:40 -4.18 -3.09 -536.076997 3 1 +0.0001 iter: 17 08:51:35 -4.75 -3.30 -536.077563 2 1 +0.0001 iter: 18 08:52:31 -4.74 -3.33 -536.075550 2 1 +0.0001 iter: 19 08:53:26 -4.71 -3.46 -536.075222 2 1 +0.0002 iter: 20 08:54:21 -5.02 -3.51 -536.075105 2 1 +0.0002 iter: 21 08:55:16 -5.46 -3.39 -536.077320 2 1 +0.0001 iter: 22 08:56:12 -5.61 -3.38 -536.075094 2 1 +0.0001 iter: 23 08:57:07 -5.59 -3.62 -536.075000 2 1 +0.0002 iter: 24 08:58:02 -5.84 -3.65 -536.074701 2 1 +0.0002 iter: 25 08:58:57 -6.12 -3.69 -536.075483 2 1 +0.0001 iter: 26 08:59:53 -6.14 -3.59 -536.074577 2 1 +0.0002 iter: 27 09:00:48 -5.78 -3.74 -536.074612 2 1 +0.0001 iter: 28 09:01:43 -5.64 -3.82 -536.074434 2 1 +0.0002 iter: 29 09:02:39 -5.80 -3.88 -536.075419 2 1 +0.0002 iter: 30 09:03:34 -5.88 -3.67 -536.074349 2 1 +0.0002 iter: 31 09:04:29 -6.04 -3.98 -536.074420 2 1 +0.0001 iter: 32 09:05:25 -5.82 -4.03 -536.074290 2 1 +0.0001 iter: 33 09:06:20 -6.00 -4.03 -536.074632 2 1 +0.0001 Converged after 33 iterations. Dipole moment: (-55.760247, -45.073320, -0.147887) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000118) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000050) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000008) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000009) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000016) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000012) 51 Ru ( 0.000000, 0.000000, 0.000011) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000018) 54 Ru ( 0.000000, 0.000000, -0.000155) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000006) 59 Ru ( 0.000000, 0.000000, 0.000057) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, 0.000024) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000021) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 Ru ( 0.000000, 0.000000, 0.000018) 69 O ( 0.000000, 0.000000, 0.000007) 70 O ( 0.000000, 0.000000, 0.000003) 71 O ( 0.000000, 0.000000, 0.000009) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000081) 74 Ni ( 0.000000, 0.000000, 0.000079) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +402.312068 Potential: -564.902172 External: +0.000000 XC: -398.520161 Entropy (-ST): -0.423289 Local: +25.247278 -------------------------- Free energy: -536.286277 Extrapolated: -536.074632 Dipole-layer corrected work functions: 5.705000, 6.153675 eV Spin contamination: 0.000331 electrons Fermi level: -5.92934 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05221 0.30704 -6.05222 0.30704 0 347 -5.99146 0.25866 -5.99146 0.25866 0 348 -5.93617 0.17804 -5.93614 0.17799 0 349 -5.91112 0.13664 -5.91112 0.13663 1 346 -5.99945 0.26751 -5.99945 0.26751 1 347 -5.96663 0.22609 -5.96663 0.22609 1 348 -5.92207 0.15457 -5.92206 0.15456 1 349 -5.88019 0.09077 -5.88019 0.09077 No gap Forces in eV/Ang: 0 O -0.00366 0.03375 -0.35833 1 O 0.00214 -0.03623 0.50178 2 O -0.45660 -0.00660 -0.68848 3 O 0.45248 -0.00786 -0.68286 4 O -0.00148 0.19117 0.14022 5 O -0.01054 0.03093 0.20621 6 O 0.01402 0.01409 -0.05024 7 O -0.02440 0.01339 -0.06479 8 O 0.05768 -0.32695 0.16445 9 O 0.03294 0.02368 -0.07689 10 O 0.04372 -0.00362 -0.00218 11 O -0.05927 -0.00940 -0.03578 12 O 0.01074 0.18724 -0.02546 13 O 0.53081 -0.12817 -0.18118 14 O -0.00954 -0.01784 -0.37483 15 O -0.00102 -0.00387 0.46245 16 O -0.46236 0.00017 -0.69660 17 O 0.46285 0.00275 -0.69452 18 O 0.03793 0.09876 0.17759 19 O -0.01872 -0.10916 0.39060 20 O -0.00280 -0.03131 -0.06389 21 O -0.00193 -0.03960 -0.07389 22 O 0.01199 -0.27884 0.31158 23 O -0.04022 0.03192 0.05061 24 O 0.15052 0.13179 -0.08868 25 O 0.04497 0.11766 -0.06380 26 O -0.37451 0.02157 -0.71404 27 O -0.33499 0.10542 -0.05647 28 O -0.42184 -0.09896 -0.11275 29 O -0.00640 -0.04439 -0.36292 30 O -0.00216 0.01833 0.53044 31 O -0.45612 0.00569 -0.69173 32 O 0.45590 0.00476 -0.69189 33 O -0.00245 -0.03359 0.16531 34 O -0.01997 0.00059 0.47678 35 O -0.00451 0.01733 -0.02357 36 O 0.00386 0.01922 -0.03574 37 O 0.03626 0.16470 0.05435 38 O -0.01055 0.18797 -0.20406 39 O 0.10346 0.15145 0.06176 40 O -0.16512 0.09392 0.01780 41 O 0.04798 -0.05829 0.10601 42 O 0.18979 -0.06842 0.03510 43 O -0.07089 -0.10466 0.04680 44 O 0.00078 0.01358 1.34620 45 O -0.00647 0.00809 1.34715 46 O 0.00079 0.00009 1.36524 47 Ru 0.00013 0.01012 1.68072 48 Ru 0.00099 -0.00609 -2.31226 49 Ru -0.00942 -0.05809 0.37903 50 Ru 0.02120 0.10517 -0.36467 51 Ru -0.00791 0.14405 -0.03999 52 Ru 0.04073 -0.35867 -0.23410 53 Ru -0.32989 0.23420 -0.15312 54 Ru -0.08075 -0.08594 0.29199 55 Ru 0.00026 -0.00157 1.71691 56 Ru 0.00418 0.00798 -2.31471 57 Ru -0.00449 0.02208 0.38783 58 Ru 0.02997 0.00796 -0.31828 59 Ru -0.07544 0.18912 -0.03974 60 Ru -0.03318 -0.00057 -0.01980 61 Ru 0.47774 -0.24449 1.84727 62 Ru 0.00106 -0.01094 1.70419 63 Ru -0.00160 -0.00185 -2.29621 64 Ru 0.01053 -0.02922 0.29574 65 Ru 0.01424 -0.09953 -0.38129 66 Ru -0.08895 -0.39073 -0.01408 67 Ru 0.07775 -0.14586 -0.09333 68 Ru 0.28078 0.02176 -1.05437 69 O 0.00189 0.02268 1.14061 70 O -0.13733 0.23777 -1.47555 71 O 0.02663 -0.05011 0.31393 72 O -0.07228 0.02870 -0.13802 73 Ni -0.00595 0.26875 -0.17321 74 Ni 0.00980 -0.02234 0.00042 75 O -0.12210 0.15054 0.79321 76 H 0.34604 -0.11784 -0.33869 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193457 0.002033 20.168087 ( 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 0.021483 -0.026196 23.324027 ( 0.0000, 0.0000, 0.0000) 9 O 3.186395 -0.006054 22.677107 ( 0.0000, 0.0000, 0.0000) 10 O 1.236425 1.552376 21.412655 ( 0.0000, 0.0000, 0.0000) 11 O 5.149258 1.549780 21.419854 ( 0.0000, 0.0000, 0.0000) 12 O -0.002373 0.027170 25.757406 ( 0.0000, 0.0000, 0.0000) 13 O 4.438198 1.531104 24.587793 ( 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 3.194540 3.106953 20.174286 ( 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 0.007894 3.074594 23.412532 ( 0.0000, 0.0000, 0.0000) 23 O 3.188396 3.064004 22.740245 ( 0.0000, 0.0000, 0.0000) 24 O 1.245366 4.642765 21.422808 ( 0.0000, 0.0000, 0.0000) 25 O 5.141399 4.643853 21.427159 ( 0.0000, 0.0000, 0.0000) 26 O -0.170324 3.141251 25.888856 ( 0.0000, 0.0000, 0.0000) 27 O 4.428673 4.766334 24.556279 ( 0.0000, 0.0000, 0.0000) 28 O 1.978818 4.734433 24.613813 ( 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 3.194636 6.205695 20.169539 ( 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 0.029431 6.235980 23.306456 ( 0.0000, 0.0000, 0.0000) 38 O 3.185925 6.218180 22.669330 ( 0.0000, 0.0000, 0.0000) 39 O 1.245257 7.770135 21.384619 ( 0.0000, 0.0000, 0.0000) 40 O 5.137214 7.765877 21.395938 ( 0.0000, 0.0000, 0.0000) 41 O 0.011962 6.272971 25.724814 ( 0.0000, 0.0000, 0.0000) 42 O 4.432538 7.797432 24.559016 ( 0.0000, 0.0000, 0.0000) 43 O 1.983994 7.797496 24.569747 ( 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 -0.005417 -0.010871 21.404438 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194841 1.546930 21.447023 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210774 0.031488 24.853328 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014729 1.472414 24.615344 ( 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 -0.004258 3.105059 21.448498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190680 4.670727 21.452235 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206686 3.221683 24.759213 ( 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 -0.006864 6.201729 21.438457 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186274 7.766475 21.441123 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209519 6.295713 24.900111 ( 0.0000, 0.0000, 0.0000) 69 O 3.217291 6.271166 26.581053 ( 0.0000, 0.0000, 0.0000) 70 O 3.317650 3.048349 26.447746 ( 0.0000, 0.0000, 0.0000) 71 O 3.214931 -0.037784 26.543531 ( 0.0000, 0.0000, 0.0000) 72 O 1.969819 1.564396 24.651041 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011187 7.756398 24.567669 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013873 4.759087 24.589028 ( 0.0000, 0.0000, 1.1000) 75 O 0.444976 3.090225 27.178264 ( 0.0000, 0.0000, 0.0000) 76 H -0.276148 3.449101 27.741205 ( 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 09:08:52 -1.42 +inf -546.659322 3 1 +0.0001 iter: 2 09:09:48 -1.15 -1.59 -680.810895 35 1 +0.0001 iter: 3 09:10:43 -1.50 -1.11 -540.712169 33 1 +0.0001 iter: 4 09:11:38 -1.94 -1.81 -536.696026 4 1 +0.0000 iter: 5 09:12:34 -2.25 -2.38 -536.508525 3 1 +0.0001 iter: 6 09:13:29 -3.09 -2.33 -536.338470 3 1 +0.0001 iter: 7 09:14:24 -3.22 -2.60 -536.253997 3 1 +0.0001 iter: 8 09:15:20 -3.34 -2.78 -536.232813 3 1 +0.0001 iter: 9 09:16:15 -3.61 -2.86 -536.233874 2 1 +0.0001 iter: 10 09:17:10 -4.05 -2.79 -536.241679 3 1 +0.0001 iter: 11 09:18:05 -4.05 -2.78 -536.218267 3 1 +0.0001 iter: 12 09:19:01 -4.02 -2.97 -536.215954 2 1 +0.0001 iter: 13 09:19:56 -4.10 -2.98 -536.210368 2 1 +0.0001 iter: 14 09:20:51 -4.43 -3.06 -536.212356 2 1 +0.0001 iter: 15 09:21:47 -4.48 -3.06 -536.207933 3 1 +0.0001 iter: 16 09:22:42 -4.30 -3.18 -536.206280 3 1 +0.0001 iter: 17 09:23:37 -4.21 -3.29 -536.205415 3 1 +0.0000 iter: 18 09:24:33 -4.80 -3.26 -536.209422 3 1 +0.0001 iter: 19 09:25:28 -4.67 -3.20 -536.204221 3 1 +0.0001 iter: 20 09:26:23 -4.55 -3.45 -536.203882 2 1 +0.0001 iter: 21 09:27:19 -4.81 -3.50 -536.203678 2 1 +0.0001 iter: 22 09:28:14 -5.28 -3.46 -536.207249 2 1 +0.0001 iter: 23 09:29:09 -5.40 -3.31 -536.203687 2 1 +0.0001 iter: 24 09:30:04 -5.44 -3.59 -536.203651 2 1 +0.0001 iter: 25 09:31:00 -5.64 -3.62 -536.203409 2 1 +0.0001 iter: 26 09:31:55 -5.96 -3.64 -536.204445 2 1 +0.0001 iter: 27 09:32:50 -6.04 -3.55 -536.203341 2 1 +0.0001 iter: 28 09:33:46 -5.78 -3.69 -536.203286 2 1 +0.0001 iter: 29 09:34:41 -5.60 -3.74 -536.203102 2 1 +0.0001 iter: 30 09:35:36 -5.81 -3.76 -536.204414 2 1 +0.0001 iter: 31 09:36:32 -5.88 -3.61 -536.203022 2 1 +0.0001 iter: 32 09:37:28 -5.65 -3.84 -536.202976 2 1 +0.0001 iter: 33 09:38:23 -5.62 -3.89 -536.202842 2 1 +0.0001 iter: 34 09:39:18 -5.92 -3.86 -536.203941 2 1 +0.0001 iter: 35 09:40:13 -6.12 -3.73 -536.202876 2 1 +0.0001 iter: 36 09:41:09 -6.13 -3.91 -536.202885 2 1 +0.0001 iter: 37 09:42:04 -6.29 -3.94 -536.202843 2 1 +0.0001 iter: 38 09:42:59 -6.47 -3.94 -536.203496 2 1 +0.0001 iter: 39 09:43:55 -6.77 -3.81 -536.202830 2 1 +0.0001 iter: 40 09:44:50 -6.94 -3.96 -536.202869 2 1 +0.0001 iter: 41 09:45:45 -6.70 -4.01 -536.202864 2 1 +0.0001 Converged after 41 iterations. Dipole moment: (-55.495005, -47.056000, -0.153217) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000096) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000026) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000004) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000008) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000006) 51 Ru ( 0.000000, 0.000000, 0.000007) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000013) 54 Ru ( 0.000000, 0.000000, -0.000082) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000031) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000008) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000014) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000014) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000007) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000049) 74 Ni ( 0.000000, 0.000000, 0.000050) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.054528 Potential: -563.273390 External: +0.000000 XC: -398.012067 Entropy (-ST): -0.427530 Local: +25.241830 -------------------------- Free energy: -536.416630 Extrapolated: -536.202864 Dipole-layer corrected work functions: 5.707419, 6.172267 eV Spin contamination: 0.000178 electrons Fermi level: -5.93984 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06501 0.30812 -6.06501 0.30812 0 347 -6.00017 0.25656 -6.00017 0.25656 0 348 -5.95480 0.19141 -5.95478 0.19138 0 349 -5.91794 0.13073 -5.91793 0.13073 1 346 -6.00878 0.26626 -6.00878 0.26626 1 347 -5.97438 0.22204 -5.97438 0.22204 1 348 -5.93198 0.15359 -5.93197 0.15358 1 349 -5.89326 0.09420 -5.89326 0.09419 No gap Forces in eV/Ang: 0 O -0.00430 0.03645 -0.35354 1 O 0.00171 -0.03269 0.50716 2 O -0.45464 -0.00541 -0.69413 3 O 0.45115 -0.00605 -0.68872 4 O -0.00014 0.00918 0.01387 5 O -0.01093 0.07343 0.26122 6 O 0.00743 0.01770 -0.05012 7 O -0.01693 0.01429 -0.06481 8 O -0.00135 0.00348 -0.00704 9 O -0.00232 -0.00457 0.01207 10 O 0.01713 -0.00790 -0.02218 11 O -0.01466 -0.00856 -0.02261 12 O -0.00787 0.00970 -0.03914 13 O 0.03092 0.02571 0.01619 14 O -0.01045 -0.01550 -0.37889 15 O -0.00105 0.00149 0.46039 16 O -0.46153 -0.00075 -0.70124 17 O 0.46146 0.00121 -0.69981 18 O -0.00510 0.00028 -0.01784 19 O -0.02248 -0.07812 0.40114 20 O -0.00906 -0.03189 -0.06099 21 O 0.00602 -0.04057 -0.06830 22 O 0.00415 -0.00304 -0.00701 23 O -0.01696 -0.00099 -0.03625 24 O 0.01510 0.01692 -0.02230 25 O -0.00884 0.01368 -0.03287 26 O -0.05851 0.03400 -0.07105 27 O -0.00145 -0.00497 0.00462 28 O -0.00326 -0.00533 -0.01093 29 O -0.00607 -0.03800 -0.35991 30 O -0.00094 0.01400 0.53752 31 O -0.45301 0.00627 -0.69641 32 O 0.45315 0.00400 -0.69546 33 O -0.00192 -0.01048 0.01271 34 O -0.02217 -0.03083 0.48567 35 O -0.00507 0.01630 -0.03158 36 O 0.00270 0.01961 -0.04552 37 O 0.00417 0.01088 -0.02199 38 O -0.00084 0.00452 0.01594 39 O 0.02069 -0.01169 0.02055 40 O -0.01657 -0.00990 0.01235 41 O -0.01092 0.00346 0.03152 42 O 0.01350 0.02137 -0.02605 43 O 0.00525 0.01720 -0.04191 44 O -0.00086 0.01609 1.33953 45 O -0.00432 0.00803 1.34466 46 O 0.00098 -0.00673 1.35750 47 Ru 0.00078 0.01087 1.67068 48 Ru 0.00076 -0.01753 -2.31791 49 Ru -0.00802 0.00110 0.33593 50 Ru 0.02191 0.07276 -0.34707 51 Ru 0.00107 0.01782 -0.00113 52 Ru 0.00442 -0.03444 -0.03553 53 Ru -0.03472 -0.01202 0.01765 54 Ru -0.02714 0.02593 0.08342 55 Ru -0.00000 -0.00273 1.70319 56 Ru 0.00292 0.01670 -2.31596 57 Ru -0.00119 0.03467 0.43532 58 Ru 0.02993 0.01890 -0.29441 59 Ru -0.00458 0.02316 -0.02444 60 Ru -0.01142 -0.00707 -0.01320 61 Ru 0.03821 0.01560 0.16171 62 Ru 0.00094 -0.01000 1.69165 63 Ru -0.00055 -0.00012 -2.30257 64 Ru 0.00332 -0.06653 0.29663 65 Ru 0.01708 -0.09084 -0.40232 66 Ru -0.00892 -0.02520 0.00876 67 Ru 0.00751 -0.01080 0.01903 68 Ru 0.05904 0.00162 -0.05348 69 O 0.00973 -0.01717 0.07814 70 O -0.00445 -0.00195 -0.09671 71 O -0.00631 0.00906 -0.00113 72 O -0.04262 0.01316 -0.01865 73 Ni -0.01299 0.01701 -0.02116 74 Ni -0.01230 -0.02370 -0.00201 75 O 0.01557 0.03041 0.12382 76 H -0.00959 -0.00423 -0.02252 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193457 0.002841 20.168454 ( 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 0.021920 -0.027025 23.324777 ( 0.0000, 0.0000, 0.0000) 9 O 3.186354 -0.006362 22.677052 ( 0.0000, 0.0000, 0.0000) 10 O 1.236717 1.552375 21.412380 ( 0.0000, 0.0000, 0.0000) 11 O 5.149054 1.549757 21.419403 ( 0.0000, 0.0000, 0.0000) 12 O -0.002456 0.028371 25.757948 ( 0.0000, 0.0000, 0.0000) 13 O 4.439257 1.530898 24.587612 ( 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 3.194572 3.107131 20.174646 ( 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 0.008008 3.073462 23.413201 ( 0.0000, 0.0000, 0.0000) 23 O 3.188204 3.064000 22.740641 ( 0.0000, 0.0000, 0.0000) 24 O 1.245766 4.643412 21.422170 ( 0.0000, 0.0000, 0.0000) 25 O 5.141448 4.644436 21.426518 ( 0.0000, 0.0000, 0.0000) 26 O -0.172627 3.142011 25.887735 ( 0.0000, 0.0000, 0.0000) 27 O 4.427614 4.767016 24.556044 ( 0.0000, 0.0000, 0.0000) 28 O 1.978650 4.733873 24.613122 ( 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 3.194538 6.205096 20.170239 ( 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 0.029870 6.236968 23.306258 ( 0.0000, 0.0000, 0.0000) 38 O 3.185805 6.218998 22.668919 ( 0.0000, 0.0000, 0.0000) 39 O 1.245716 7.770557 21.385096 ( 0.0000, 0.0000, 0.0000) 40 O 5.136741 7.766110 21.396216 ( 0.0000, 0.0000, 0.0000) 41 O 0.012184 6.273575 25.725304 ( 0.0000, 0.0000, 0.0000) 42 O 4.432674 7.797807 24.559164 ( 0.0000, 0.0000, 0.0000) 43 O 1.983933 7.798007 24.569558 ( 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 -0.010434 21.404656 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194984 1.546253 21.446581 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209769 0.031815 24.854053 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014246 1.472536 24.617218 ( 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 -0.004269 3.105690 21.448172 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190423 4.670376 21.452163 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207397 3.222478 24.762184 ( 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 -0.007030 6.201417 21.438639 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186435 7.766323 21.441490 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210567 6.296092 24.900472 ( 0.0000, 0.0000, 0.0000) 69 O 3.217502 6.271218 26.582735 ( 0.0000, 0.0000, 0.0000) 70 O 3.317554 3.048918 26.447053 ( 0.0000, 0.0000, 0.0000) 71 O 3.215124 -0.037787 26.544294 ( 0.0000, 0.0000, 0.0000) 72 O 1.969667 1.565066 24.650893 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011145 7.757521 24.567607 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013594 4.759071 24.589064 ( 0.0000, 0.0000, 1.1000) 75 O 0.445422 3.089874 27.179278 ( 0.0000, 0.0000, 0.0000) 76 H -0.275886 3.450009 27.740405 ( 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 09:48:17 -3.65 +inf -536.225709 3 1 +0.0001 iter: 2 09:49:12 -3.73 -2.89 -536.629653 3 1 +0.0001 iter: 3 09:50:08 -3.93 -2.30 -536.205957 3 1 +0.0001 iter: 4 09:51:03 -4.70 -3.61 -536.203976 3 1 +0.0001 iter: 5 09:51:58 -5.24 -3.71 -536.203377 2 1 +0.0001 iter: 6 09:52:53 -5.60 -3.86 -536.203062 2 1 +0.0001 iter: 7 09:53:49 -5.62 -3.84 -536.202392 2 1 +0.0001 iter: 8 09:54:44 -6.31 -3.70 -536.202686 2 1 +0.0001 iter: 9 09:55:39 -6.37 -4.06 -536.202684 2 1 +0.0002 Converged after 9 iterations. Dipole moment: (-55.424382, -47.156761, -0.152560) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000143) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000029) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000004) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000006) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000011) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, 0.000008) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000016) 54 Ru ( 0.000000, 0.000000, -0.000095) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000031) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, 0.000018) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000017) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000020) 69 O ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, 0.000009) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000056) 74 Ni ( 0.000000, 0.000000, 0.000064) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.313603 Potential: -563.521312 External: +0.000000 XC: -398.001005 Entropy (-ST): -0.427847 Local: +25.219954 -------------------------- Free energy: -536.416607 Extrapolated: -536.202684 Dipole-layer corrected work functions: 5.703691, 6.166544 eV Spin contamination: 0.000207 electrons Fermi level: -5.93512 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05997 0.30798 -6.05997 0.30798 0 347 -5.99567 0.25683 -5.99567 0.25682 0 348 -5.95054 0.19217 -5.95051 0.19213 0 349 -5.91312 0.13058 -5.91311 0.13057 1 346 -6.00429 0.26652 -6.00429 0.26652 1 347 -5.96932 0.22154 -5.96931 0.22153 1 348 -5.92726 0.15360 -5.92725 0.15359 1 349 -5.88876 0.09451 -5.88876 0.09449 No gap Forces in eV/Ang: 0 O -0.00431 0.03812 -0.35589 1 O 0.00185 -0.03121 0.49810 2 O -0.46280 -0.00496 -0.68175 3 O 0.45927 -0.00565 -0.67654 4 O 0.00095 0.04108 0.00236 5 O -0.01085 0.06543 0.25715 6 O 0.00701 0.02106 -0.05020 7 O -0.01692 0.01873 -0.06235 8 O 0.00553 -0.04312 0.00853 9 O 0.00747 0.00711 -0.00257 10 O 0.00387 -0.01578 0.00363 11 O -0.00633 -0.01158 0.00454 12 O 0.01488 0.07069 0.00738 13 O 0.04569 0.00686 -0.00859 14 O -0.00992 -0.01495 -0.37942 15 O -0.00106 0.00179 0.44956 16 O -0.46912 -0.00120 -0.68897 17 O 0.46922 0.00077 -0.68747 18 O 0.00060 0.01487 -0.00137 19 O -0.02051 -0.07780 0.40158 20 O -0.00896 -0.03177 -0.05895 21 O 0.00588 -0.04224 -0.06855 22 O 0.00158 -0.00231 -0.03303 23 O -0.00191 0.01849 -0.03860 24 O 0.00283 0.01138 0.00676 25 O 0.02500 0.01297 0.00543 26 O -0.03469 -0.01735 -0.09433 27 O -0.03691 0.03664 -0.02023 28 O -0.02801 -0.01249 -0.02110 29 O -0.00598 -0.03832 -0.36171 30 O -0.00102 0.01307 0.52800 31 O -0.46187 0.00602 -0.68391 32 O 0.46206 0.00401 -0.68309 33 O 0.00023 -0.00016 -0.00231 34 O -0.02049 -0.00382 0.48079 35 O -0.01531 0.01514 -0.00741 36 O 0.01282 0.01913 -0.02139 37 O -0.00049 -0.01499 -0.03369 38 O -0.00831 0.02918 0.00352 39 O 0.01766 0.01445 -0.01365 40 O -0.02210 0.00036 -0.01244 41 O 0.00658 0.00087 0.05714 42 O 0.00699 -0.01003 0.01545 43 O 0.01014 0.05918 0.01738 44 O -0.00095 0.01600 1.35024 45 O -0.00432 0.00767 1.35603 46 O 0.00100 -0.00654 1.36919 47 Ru 0.00067 0.01131 1.69301 48 Ru 0.00074 -0.01799 -2.30559 49 Ru -0.00855 -0.01630 0.34791 50 Ru 0.02349 0.07822 -0.35085 51 Ru -0.00899 -0.00533 0.00392 52 Ru 0.00021 0.04196 0.03296 53 Ru 0.00554 -0.03792 0.00079 54 Ru 0.03168 0.00171 -0.01732 55 Ru 0.00008 -0.00286 1.72468 56 Ru 0.00257 0.01702 -2.30320 57 Ru -0.00228 0.03169 0.44304 58 Ru 0.02924 0.01793 -0.30935 59 Ru -0.00053 -0.01111 0.03968 60 Ru 0.00695 -0.02129 0.03099 61 Ru -0.01090 0.00045 -0.06770 62 Ru 0.00094 -0.01022 1.71336 63 Ru -0.00049 -0.00037 -2.29061 64 Ru 0.00412 -0.04834 0.31804 65 Ru 0.01719 -0.09282 -0.38291 66 Ru 0.00173 0.01368 0.00016 67 Ru 0.00050 0.01231 -0.04125 68 Ru -0.02475 0.00763 -0.00205 69 O -0.01716 0.00877 0.03932 70 O -0.01094 -0.00458 -0.02043 71 O -0.00255 -0.00907 -0.00487 72 O -0.00825 -0.01317 -0.00020 73 Ni -0.00359 -0.02072 0.00954 74 Ni 0.00461 0.00467 -0.01433 75 O 0.00677 0.04253 0.08382 76 H -0.00402 0.02739 -0.03023 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193451 0.004534 20.168646 ( 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 0.022549 -0.028862 23.325677 ( 0.0000, 0.0000, 0.0000) 9 O 3.186305 -0.006546 22.676878 ( 0.0000, 0.0000, 0.0000) 10 O 1.237004 1.552185 21.412199 ( 0.0000, 0.0000, 0.0000) 11 O 5.148840 1.549579 21.419081 ( 0.0000, 0.0000, 0.0000) 12 O -0.002155 0.030506 25.758872 ( 0.0000, 0.0000, 0.0000) 13 O 4.441329 1.530541 24.587343 ( 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 3.194655 3.107731 20.175262 ( 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 0.008131 3.071908 23.413387 ( 0.0000, 0.0000, 0.0000) 23 O 3.188137 3.064211 22.740948 ( 0.0000, 0.0000, 0.0000) 24 O 1.246252 4.644282 21.421669 ( 0.0000, 0.0000, 0.0000) 25 O 5.141946 4.645256 21.426100 ( 0.0000, 0.0000, 0.0000) 26 O -0.175067 3.142864 25.885353 ( 0.0000, 0.0000, 0.0000) 27 O 4.425706 4.768223 24.555480 ( 0.0000, 0.0000, 0.0000) 28 O 1.977888 4.732967 24.612083 ( 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 3.194485 6.204532 20.170800 ( 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 0.030243 6.238080 23.305437 ( 0.0000, 0.0000, 0.0000) 38 O 3.185513 6.220468 22.668542 ( 0.0000, 0.0000, 0.0000) 39 O 1.246369 7.771358 21.385141 ( 0.0000, 0.0000, 0.0000) 40 O 5.135948 7.766574 21.396199 ( 0.0000, 0.0000, 0.0000) 41 O 0.012588 6.274315 25.726590 ( 0.0000, 0.0000, 0.0000) 42 O 4.432936 7.798354 24.560056 ( 0.0000, 0.0000, 0.0000) 43 O 1.984034 7.799400 24.570123 ( 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 -0.005304 -0.009942 21.404948 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195170 1.546210 21.446671 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208511 0.032203 24.855146 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014390 1.472507 24.618631 ( 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 -0.004251 3.106347 21.448824 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190337 4.669712 21.452651 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208293 3.223108 24.764822 ( 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 -0.007140 6.201272 21.438757 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186640 7.766402 21.440927 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210928 6.296826 24.901473 ( 0.0000, 0.0000, 0.0000) 69 O 3.217270 6.271460 26.584747 ( 0.0000, 0.0000, 0.0000) 70 O 3.317230 3.049361 26.445953 ( 0.0000, 0.0000, 0.0000) 71 O 3.215200 -0.037890 26.544946 ( 0.0000, 0.0000, 0.0000) 72 O 1.969486 1.565607 24.650779 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011064 7.758644 24.567795 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013263 4.759442 24.588589 ( 0.0000, 0.0000, 1.1000) 75 O 0.445312 3.089567 27.180390 ( 0.0000, 0.0000, 0.0000) 76 H -0.275643 3.452031 27.739273 ( 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 09:58:11 -3.41 +inf -536.598828 3 1 +0.0002 iter: 2 09:59:06 -2.64 -2.28 -542.534361 3 1 +0.0000 iter: 3 10:00:01 -3.06 -1.72 -536.657401 3 1 +0.0001 iter: 4 10:00:57 -3.09 -2.32 -536.219418 3 1 +0.0001 iter: 5 10:01:52 -3.83 -3.18 -536.204799 3 1 +0.0002 iter: 6 10:02:47 -4.66 -3.41 -536.205616 3 1 +0.0002 iter: 7 10:03:43 -4.55 -3.49 -536.207265 2 1 +0.0002 iter: 8 10:04:38 -5.28 -3.12 -536.202928 2 1 +0.0002 iter: 9 10:05:33 -5.66 -3.58 -536.201232 2 1 +0.0001 iter: 10 10:06:28 -5.82 -3.92 -536.201003 2 1 +0.0002 iter: 11 10:07:24 -6.29 -3.99 -536.201107 2 1 +0.0002 iter: 12 10:08:19 -6.74 -4.00 -536.200771 2 1 +0.0002 Converged after 12 iterations. Dipole moment: (-55.428991, -47.310575, -0.150341) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000144) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000030) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000004) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000006) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000009) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, 0.000008) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000016) 54 Ru ( 0.000000, 0.000000, -0.000100) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000030) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, 0.000018) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000019) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, 0.000020) 69 O ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, 0.000009) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000060) 74 Ni ( 0.000000, 0.000000, 0.000071) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.265888 Potential: -563.496121 External: +0.000000 XC: -397.965048 Entropy (-ST): -0.428648 Local: +25.208834 -------------------------- Free energy: -536.415095 Extrapolated: -536.200771 Dipole-layer corrected work functions: 5.709796, 6.165916 eV Spin contamination: 0.000220 electrons Fermi level: -5.93786 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06314 0.30818 -6.06314 0.30818 0 347 -5.99649 0.25454 -5.99648 0.25454 0 348 -5.95692 0.19806 -5.95690 0.19803 0 349 -5.91632 0.13132 -5.91632 0.13131 1 346 -6.00517 0.26450 -6.00516 0.26450 1 347 -5.97256 0.22230 -5.97256 0.22229 1 348 -5.92858 0.15125 -5.92857 0.15124 1 349 -5.89182 0.09493 -5.89181 0.09492 No gap Forces in eV/Ang: 0 O -0.00427 0.03639 -0.35846 1 O 0.00195 -0.03111 0.49720 2 O -0.46236 -0.00523 -0.69495 3 O 0.45897 -0.00577 -0.68973 4 O 0.00233 0.02805 -0.01387 5 O -0.01099 0.07748 0.26388 6 O 0.00487 0.01972 -0.05191 7 O -0.01441 0.01675 -0.06489 8 O -0.00162 -0.03334 0.00996 9 O 0.00597 0.00854 -0.00348 10 O -0.00044 -0.01696 -0.00469 11 O -0.00016 -0.01365 -0.00270 12 O 0.00312 0.04129 0.01963 13 O 0.03475 0.01437 0.01682 14 O -0.00988 -0.01462 -0.38309 15 O -0.00085 0.00270 0.45221 16 O -0.46912 -0.00111 -0.70199 17 O 0.46907 0.00087 -0.70065 18 O -0.00013 0.01612 0.00478 19 O -0.02077 -0.07429 0.38457 20 O -0.01166 -0.03171 -0.06122 21 O 0.00883 -0.04122 -0.06977 22 O -0.00214 -0.00029 -0.07153 23 O 0.00352 0.02080 -0.05112 24 O -0.00713 0.01065 -0.00073 25 O 0.02435 0.01361 -0.00219 26 O -0.03918 -0.00511 -0.04738 27 O -0.02937 0.02817 -0.00183 28 O -0.02068 -0.01189 -0.00253 29 O -0.00603 -0.03535 -0.36492 30 O -0.00082 0.01296 0.52780 31 O -0.46138 0.00623 -0.69658 32 O 0.46158 0.00403 -0.69554 33 O 0.00048 0.01179 -0.01300 34 O -0.02081 -0.01746 0.48112 35 O -0.01104 0.01562 -0.02246 36 O 0.00831 0.01942 -0.03648 37 O -0.00147 -0.02581 -0.02723 38 O -0.00539 0.02175 0.01107 39 O 0.01476 0.01597 -0.01296 40 O -0.01844 0.00694 -0.00437 41 O -0.00413 0.01693 0.05013 42 O 0.00174 0.00670 0.02317 43 O 0.03177 0.08053 0.01180 44 O -0.00125 0.01614 1.34546 45 O -0.00378 0.00786 1.34997 46 O 0.00109 -0.00751 1.36327 47 Ru 0.00079 0.01100 1.67005 48 Ru 0.00051 -0.01998 -2.33477 49 Ru -0.00871 -0.00272 0.33703 50 Ru 0.02358 0.07569 -0.34922 51 Ru -0.00379 -0.01923 -0.00639 52 Ru -0.00614 0.03543 0.01207 53 Ru 0.04264 -0.04519 -0.04549 54 Ru 0.00961 0.03919 -0.03828 55 Ru -0.00005 -0.00287 1.70117 56 Ru 0.00250 0.01817 -2.33205 57 Ru -0.00228 0.03422 0.44383 58 Ru 0.02920 0.01798 -0.30352 59 Ru 0.00665 -0.02688 -0.00342 60 Ru 0.00668 0.00763 -0.00101 61 Ru -0.04392 0.02201 -0.22576 62 Ru 0.00089 -0.00973 1.69021 63 Ru -0.00035 0.00025 -2.31902 64 Ru 0.00289 -0.05973 0.31024 65 Ru 0.01773 -0.09071 -0.39771 66 Ru 0.00718 0.03480 -0.01334 67 Ru -0.00784 0.01536 0.00330 68 Ru -0.02043 -0.00136 -0.00589 69 O -0.00842 -0.00260 0.00825 70 O 0.00599 -0.02257 0.13660 71 O 0.00163 0.00305 0.01390 72 O -0.01335 -0.01159 0.00764 73 Ni -0.01045 -0.03543 0.01445 74 Ni -0.00141 -0.00292 -0.00350 75 O -0.00562 0.06260 0.04729 76 H -0.02142 0.04555 -0.00905 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193455 0.005334 20.168376 ( 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 0.022593 -0.029775 23.325881 ( 0.0000, 0.0000, 0.0000) 9 O 3.186222 -0.006500 22.676745 ( 0.0000, 0.0000, 0.0000) 10 O 1.237093 1.551859 21.411871 ( 0.0000, 0.0000, 0.0000) 11 O 5.148705 1.549293 21.418823 ( 0.0000, 0.0000, 0.0000) 12 O -0.001932 0.031334 25.758871 ( 0.0000, 0.0000, 0.0000) 13 O 4.442634 1.530557 24.587822 ( 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 3.194637 3.108250 20.175538 ( 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 0.008204 3.071428 23.411999 ( 0.0000, 0.0000, 0.0000) 23 O 3.188152 3.064549 22.740240 ( 0.0000, 0.0000, 0.0000) 24 O 1.246430 4.644658 21.421470 ( 0.0000, 0.0000, 0.0000) 25 O 5.142344 4.645618 21.425860 ( 0.0000, 0.0000, 0.0000) 26 O -0.175779 3.143098 25.884242 ( 0.0000, 0.0000, 0.0000) 27 O 4.424646 4.768535 24.555301 ( 0.0000, 0.0000, 0.0000) 28 O 1.977465 4.732555 24.611752 ( 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 3.194517 6.204747 20.170575 ( 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 0.030217 6.237880 23.304773 ( 0.0000, 0.0000, 0.0000) 38 O 3.185343 6.221234 22.668702 ( 0.0000, 0.0000, 0.0000) 39 O 1.246788 7.771633 21.384895 ( 0.0000, 0.0000, 0.0000) 40 O 5.135386 7.766779 21.396119 ( 0.0000, 0.0000, 0.0000) 41 O 0.012495 6.274613 25.727522 ( 0.0000, 0.0000, 0.0000) 42 O 4.432943 7.798671 24.560507 ( 0.0000, 0.0000, 0.0000) 43 O 1.984541 7.800570 24.570259 ( 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 -0.005368 -0.009887 21.404875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195184 1.546453 21.446526 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208268 0.032087 24.855102 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014536 1.472692 24.619043 ( 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 -0.004166 3.106453 21.449048 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190385 4.669646 21.452731 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208545 3.223351 24.764766 ( 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 -0.007101 6.201440 21.438636 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186659 7.766584 21.440665 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210832 6.297115 24.901931 ( 0.0000, 0.0000, 0.0000) 69 O 3.216962 6.271213 26.585002 ( 0.0000, 0.0000, 0.0000) 70 O 3.317107 3.048845 26.446065 ( 0.0000, 0.0000, 0.0000) 71 O 3.214989 -0.037686 26.544768 ( 0.0000, 0.0000, 0.0000) 72 O 1.969211 1.565442 24.650642 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010801 7.758596 24.567855 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012993 4.759552 24.588020 ( 0.0000, 0.0000, 1.1000) 75 O 0.444968 3.090074 27.180412 ( 0.0000, 0.0000, 0.0000) 76 H -0.276038 3.453396 27.738957 ( 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 10:10:50 -2.79 +inf -542.515995 4 1 -0.0000 iter: 2 10:11:46 -1.64 -1.72 -606.660301 4 1 -0.0000 iter: 3 10:12:41 -1.87 -1.28 -536.787551 37 1 +0.0000 iter: 4 10:13:36 -3.09 -2.30 -536.318691 3 1 +0.0001 iter: 5 10:14:31 -3.58 -2.63 -536.263998 3 1 +0.0001 iter: 6 10:15:27 -3.85 -2.84 -536.224632 3 1 +0.0001 iter: 7 10:16:22 -3.89 -3.00 -536.234594 3 1 +0.0001 iter: 8 10:17:17 -4.29 -2.94 -536.210168 3 1 +0.0001 iter: 9 10:18:12 -4.46 -3.09 -536.202434 3 1 +0.0001 iter: 10 10:19:07 -4.85 -3.51 -536.201839 2 1 +0.0001 iter: 11 10:20:04 -5.17 -3.57 -536.202555 2 1 +0.0001 iter: 12 10:20:59 -5.99 -3.57 -536.201399 2 1 +0.0001 iter: 13 10:21:54 -6.01 -3.65 -536.201796 2 1 +0.0001 iter: 14 10:22:50 -5.89 -3.70 -536.201661 2 1 +0.0001 iter: 15 10:23:45 -5.84 -3.76 -536.201610 2 1 +0.0001 iter: 16 10:24:40 -5.70 -3.81 -536.201832 3 1 +0.0001 iter: 17 10:25:35 -5.83 -3.38 -536.201096 2 1 +0.0001 iter: 18 10:26:30 -6.45 -3.96 -536.200766 2 1 +0.0001 iter: 19 10:27:25 -6.44 -4.06 -536.200441 2 1 +0.0001 Converged after 19 iterations. Dipole moment: (-55.414064, -47.368200, -0.152687) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000083) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000019) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000008) 54 Ru ( 0.000000, 0.000000, -0.000061) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000021) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000010) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000035) 74 Ni ( 0.000000, 0.000000, 0.000045) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.191292 Potential: -564.396082 External: +0.000000 XC: -397.992910 Entropy (-ST): -0.428077 Local: +25.211297 -------------------------- Free energy: -536.414479 Extrapolated: -536.200441 Dipole-layer corrected work functions: 5.705507, 6.168746 eV Spin contamination: 0.000138 electrons Fermi level: -5.93713 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06175 0.30787 -6.06175 0.30787 0 347 -5.99680 0.25578 -5.99679 0.25578 0 348 -5.95515 0.19639 -5.95514 0.19637 0 349 -5.91508 0.13051 -5.91508 0.13051 1 346 -6.00549 0.26564 -6.00548 0.26564 1 347 -5.97126 0.22144 -5.97126 0.22144 1 348 -5.92871 0.15268 -5.92871 0.15267 1 349 -5.89081 0.09456 -5.89081 0.09455 No gap Forces in eV/Ang: 0 O -0.00432 0.03687 -0.35086 1 O 0.00176 -0.03074 0.49540 2 O -0.46477 -0.00508 -0.68457 3 O 0.46136 -0.00560 -0.67929 4 O 0.00494 -0.03079 -0.01502 5 O -0.01157 0.07325 0.26029 6 O 0.00299 0.02169 -0.05062 7 O -0.01261 0.01870 -0.06355 8 O -0.01505 0.06588 -0.01323 9 O 0.00465 0.01349 0.01499 10 O -0.01588 0.00620 0.00911 11 O 0.01718 0.00688 0.01185 12 O 0.00277 -0.03618 0.01736 13 O -0.08714 0.01993 0.01619 14 O -0.00996 -0.01398 -0.37501 15 O -0.00080 0.00256 0.44907 16 O -0.47125 -0.00114 -0.69160 17 O 0.47126 0.00075 -0.69022 18 O -0.00083 -0.01525 -0.02224 19 O -0.02076 -0.07649 0.39525 20 O -0.01272 -0.03145 -0.05984 21 O 0.00991 -0.04124 -0.06869 22 O -0.00543 0.05429 -0.04325 23 O 0.01100 -0.00077 -0.00881 24 O -0.02950 -0.01983 0.01594 25 O -0.01039 -0.01829 0.01553 26 O 0.08323 -0.01197 0.18745 27 O 0.06543 0.00079 0.00265 28 O 0.01989 0.04591 0.01199 29 O -0.00588 -0.03627 -0.35773 30 O -0.00089 0.01316 0.52519 31 O -0.46367 0.00609 -0.68638 32 O 0.46384 0.00392 -0.68544 33 O 0.00257 0.00863 -0.02177 34 O -0.02109 -0.01183 0.48256 35 O -0.01685 0.01606 -0.01539 36 O 0.01408 0.02003 -0.02968 37 O -0.00613 -0.03812 0.02786 38 O 0.00293 -0.04364 0.02450 39 O -0.02557 -0.01311 -0.01379 40 O 0.03650 -0.00464 -0.00488 41 O -0.00603 0.00484 -0.03427 42 O -0.01107 0.00210 0.00929 43 O 0.00225 0.00021 0.00807 44 O -0.00110 0.01608 1.34709 45 O -0.00381 0.00709 1.35274 46 O 0.00115 -0.00735 1.36563 47 Ru 0.00082 0.01111 1.68174 48 Ru 0.00046 -0.01932 -2.31496 49 Ru -0.00844 -0.00636 0.34411 50 Ru 0.02342 0.07621 -0.34348 51 Ru -0.00498 -0.02165 0.01623 52 Ru -0.00466 0.03227 0.03098 53 Ru 0.04839 -0.00266 -0.02276 54 Ru 0.03004 0.02386 -0.05707 55 Ru -0.00007 -0.00291 1.71317 56 Ru 0.00245 0.01800 -2.31209 57 Ru -0.00235 0.03473 0.45100 58 Ru 0.02898 0.01508 -0.29828 59 Ru 0.00791 -0.02112 -0.00218 60 Ru 0.01694 0.02599 0.02640 61 Ru -0.04270 -0.00080 -0.21925 62 Ru 0.00095 -0.00981 1.70239 63 Ru -0.00050 -0.00032 -2.29994 64 Ru 0.00348 -0.05572 0.32001 65 Ru 0.01752 -0.09094 -0.38789 66 Ru 0.00801 0.04977 -0.01437 67 Ru -0.00798 0.02140 -0.01173 68 Ru -0.03932 0.00712 0.03423 69 O -0.00586 -0.00427 -0.04858 70 O 0.01386 -0.03279 0.18198 71 O -0.00802 0.01202 0.01154 72 O 0.01480 0.00347 -0.00039 73 Ni 0.00091 -0.04339 0.02662 74 Ni -0.00888 0.00711 -0.00082 75 O -0.09088 0.01615 -0.18132 76 H -0.02473 0.02778 -0.01456 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193503 0.005274 20.167346 ( 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 0.021604 -0.029592 23.324796 ( 0.0000, 0.0000, 0.0000) 9 O 3.186082 -0.005899 22.676752 ( 0.0000, 0.0000, 0.0000) 10 O 1.236867 1.551026 21.411230 ( 0.0000, 0.0000, 0.0000) 11 O 5.148622 1.548627 21.418694 ( 0.0000, 0.0000, 0.0000) 12 O -0.001465 0.030585 25.757221 ( 0.0000, 0.0000, 0.0000) 13 O 4.443131 1.531387 24.589663 ( 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 3.194419 3.108915 20.175079 ( 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 0.008289 3.072807 23.407306 ( 0.0000, 0.0000, 0.0000) 23 O 3.188258 3.065281 22.737267 ( 0.0000, 0.0000, 0.0000) 24 O 1.246114 4.644336 21.421880 ( 0.0000, 0.0000, 0.0000) 25 O 5.142857 4.645312 21.425950 ( 0.0000, 0.0000, 0.0000) 26 O -0.173434 3.142368 25.884691 ( 0.0000, 0.0000, 0.0000) 27 O 4.424733 4.767743 24.555324 ( 0.0000, 0.0000, 0.0000) 28 O 1.977245 4.733031 24.612194 ( 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 3.194741 6.206320 20.168891 ( 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 0.029389 6.235220 23.303818 ( 0.0000, 0.0000, 0.0000) 38 O 3.185239 6.221109 22.670126 ( 0.0000, 0.0000, 0.0000) 39 O 1.246985 7.771050 21.383869 ( 0.0000, 0.0000, 0.0000) 40 O 5.135034 7.766488 21.395701 ( 0.0000, 0.0000, 0.0000) 41 O 0.011546 6.274138 25.728668 ( 0.0000, 0.0000, 0.0000) 42 O 4.432639 7.798581 24.560389 ( 0.0000, 0.0000, 0.0000) 43 O 1.985720 7.802019 24.569818 ( 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 -0.005713 -0.010592 21.404383 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194948 1.547828 21.446597 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209559 0.030862 24.853473 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015417 1.473167 24.617603 ( 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 -0.003955 3.105631 21.449357 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190828 4.670364 21.452908 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207841 3.222804 24.760014 ( 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 -0.006774 6.202372 21.438077 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186416 7.767206 21.440051 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209473 6.297011 24.901762 ( 0.0000, 0.0000, 0.0000) 69 O 3.216088 6.270103 26.582850 ( 0.0000, 0.0000, 0.0000) 70 O 3.317063 3.046282 26.447503 ( 0.0000, 0.0000, 0.0000) 71 O 3.213944 -0.036901 26.542796 ( 0.0000, 0.0000, 0.0000) 72 O 1.968636 1.563889 24.650129 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010135 7.756209 24.567847 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012750 4.759344 24.586807 ( 0.0000, 0.0000, 1.1000) 75 O 0.443412 3.092753 27.179001 ( 0.0000, 0.0000, 0.0000) 76 H -0.278076 3.454522 27.739371 ( 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 10:29:57 -3.16 +inf -536.571605 3 1 +0.0001 iter: 2 10:30:52 -2.78 -2.33 -541.734249 3 1 +0.0001 iter: 3 10:31:48 -2.93 -1.68 -536.246944 3 1 +0.0001 iter: 4 10:32:43 -3.71 -2.92 -536.232759 3 1 +0.0001 iter: 5 10:33:38 -4.52 -3.00 -536.212167 3 1 +0.0001 iter: 6 10:34:34 -4.82 -3.30 -536.204134 3 1 +0.0001 iter: 7 10:35:29 -5.32 -3.42 -536.204002 2 1 +0.0001 iter: 8 10:36:24 -5.18 -3.56 -536.203073 2 1 +0.0001 iter: 9 10:37:19 -5.62 -3.70 -536.202364 2 1 +0.0001 iter: 10 10:38:15 -5.68 -3.62 -536.202739 2 1 +0.0001 iter: 11 10:39:10 -6.00 -3.79 -536.202170 2 1 +0.0001 iter: 12 10:40:05 -6.25 -3.95 -536.202278 2 1 +0.0001 iter: 13 10:41:00 -6.36 -3.99 -536.202139 2 1 +0.0001 iter: 14 10:41:56 -6.50 -4.04 -536.202455 2 1 +0.0001 Converged after 14 iterations. Dipole moment: (-55.435653, -47.327827, -0.155066) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000063) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000021) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000004) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000004) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000009) 54 Ru ( 0.000000, 0.000000, -0.000068) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000023) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000009) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000005) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000041) 74 Ni ( 0.000000, 0.000000, 0.000041) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.827756 Potential: -564.008684 External: +0.000000 XC: -398.021335 Entropy (-ST): -0.426981 Local: +25.213299 -------------------------- Free energy: -536.415945 Extrapolated: -536.202455 Dipole-layer corrected work functions: 5.704350, 6.174806 eV Spin contamination: 0.000156 electrons Fermi level: -5.93958 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06329 0.30744 -6.06329 0.30744 0 347 -6.00064 0.25742 -6.00064 0.25742 0 348 -5.95562 0.19318 -5.95561 0.19316 0 349 -5.91737 0.13025 -5.91737 0.13025 1 346 -6.00928 0.26708 -6.00928 0.26708 1 347 -5.97368 0.22139 -5.97368 0.22139 1 348 -5.93215 0.15432 -5.93215 0.15431 1 349 -5.89272 0.09382 -5.89271 0.09381 No gap Forces in eV/Ang: 0 O -0.00413 0.03478 -0.35168 1 O 0.00184 -0.03085 0.49479 2 O -0.45931 -0.00524 -0.68633 3 O 0.45582 -0.00588 -0.68096 4 O 0.00658 -0.05495 -0.02729 5 O -0.01258 0.06953 0.26123 6 O 0.00688 0.02205 -0.04787 7 O -0.01645 0.01929 -0.06132 8 O -0.01962 0.09547 -0.04701 9 O 0.00452 0.02019 0.02758 10 O -0.01795 0.00770 -0.00238 11 O 0.01592 0.00395 0.00287 12 O 0.00390 -0.02706 0.01746 13 O -0.08572 0.04981 -0.00858 14 O -0.01006 -0.01385 -0.37405 15 O -0.00077 0.00184 0.45207 16 O -0.46555 -0.00091 -0.69355 17 O 0.46565 0.00100 -0.69217 18 O -0.00331 -0.01894 -0.03549 19 O -0.01998 -0.08045 0.38554 20 O -0.00833 -0.03155 -0.05817 21 O 0.00556 -0.04103 -0.06672 22 O -0.00952 0.06536 -0.08944 23 O 0.00809 0.00062 -0.02022 24 O -0.02050 -0.01698 0.00376 25 O -0.02717 -0.01864 0.00136 26 O 0.09105 0.00995 0.25831 27 O 0.07037 -0.02835 -0.01891 28 O 0.01284 0.06250 -0.00804 29 O -0.00618 -0.03503 -0.35809 30 O -0.00088 0.01377 0.52468 31 O -0.45809 0.00594 -0.68862 32 O 0.45822 0.00385 -0.68774 33 O 0.00645 0.03222 -0.04260 34 O -0.02221 -0.00978 0.49175 35 O -0.01146 0.01713 -0.01754 36 O 0.00889 0.02056 -0.03158 37 O -0.00339 -0.05333 0.06307 38 O 0.00227 -0.06573 0.03850 39 O -0.02727 -0.02638 -0.01785 40 O 0.04081 -0.00452 -0.00686 41 O -0.00975 0.02120 -0.03697 42 O -0.00604 0.01834 -0.00844 43 O 0.02542 -0.01763 -0.01336 44 O -0.00105 0.01606 1.35276 45 O -0.00385 0.00660 1.35783 46 O 0.00116 -0.00731 1.37107 47 Ru 0.00076 0.01099 1.67941 48 Ru 0.00037 -0.01816 -2.30571 49 Ru -0.00837 -0.00713 0.35230 50 Ru 0.02306 0.08039 -0.34038 51 Ru -0.00010 0.00365 0.01686 52 Ru -0.00095 -0.02412 -0.01357 53 Ru 0.01300 0.03625 0.02384 54 Ru 0.00954 -0.03647 -0.01150 55 Ru 0.00001 -0.00293 1.71086 56 Ru 0.00246 0.01768 -2.30363 57 Ru -0.00296 0.03651 0.45714 58 Ru 0.02856 0.01074 -0.29303 59 Ru -0.00039 0.01467 -0.03307 60 Ru 0.01001 0.03179 0.01018 61 Ru 0.00248 -0.01833 0.07368 62 Ru 0.00094 -0.00949 1.70008 63 Ru -0.00075 -0.00112 -2.29181 64 Ru 0.00435 -0.05319 0.32495 65 Ru 0.01727 -0.09194 -0.38930 66 Ru -0.00152 -0.00591 -0.01482 67 Ru -0.00006 0.00500 -0.00882 68 Ru 0.00121 -0.00418 -0.00171 69 O -0.01032 -0.02223 -0.02108 70 O -0.00438 -0.03293 0.02696 71 O -0.02346 0.03460 -0.00372 72 O 0.00090 0.01001 -0.04333 73 Ni 0.00571 0.00711 0.01966 74 Ni -0.01431 0.01387 0.00632 75 O -0.10461 0.00658 -0.27401 76 H -0.02153 0.02007 -0.04109 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193663 0.004258 20.164844 ( 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 0.019143 -0.028495 23.321499 ( 0.0000, 0.0000, 0.0000) 9 O 3.185854 -0.004483 22.677039 ( 0.0000, 0.0000, 0.0000) 10 O 1.236107 1.549367 21.409815 ( 0.0000, 0.0000, 0.0000) 11 O 5.148586 1.547271 21.418257 ( 0.0000, 0.0000, 0.0000) 12 O -0.000548 0.029690 25.754075 ( 0.0000, 0.0000, 0.0000) 13 O 4.443494 1.533602 24.592714 ( 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 3.193979 3.110276 20.174453 ( 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 0.008188 3.076533 23.396533 ( 0.0000, 0.0000, 0.0000) 23 O 3.188725 3.067001 22.730960 ( 0.0000, 0.0000, 0.0000) 24 O 1.245541 4.643445 21.422469 ( 0.0000, 0.0000, 0.0000) 25 O 5.143592 4.644467 21.425784 ( 0.0000, 0.0000, 0.0000) 26 O -0.168305 3.141836 25.886444 ( 0.0000, 0.0000, 0.0000) 27 O 4.425075 4.766086 24.554247 ( 0.0000, 0.0000, 0.0000) 28 O 1.977359 4.734882 24.612092 ( 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 3.195342 6.210699 20.164742 ( 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 0.027583 6.229375 23.302804 ( 0.0000, 0.0000, 0.0000) 38 O 3.185104 6.220295 22.673237 ( 0.0000, 0.0000, 0.0000) 39 O 1.247091 7.769713 21.381591 ( 0.0000, 0.0000, 0.0000) 40 O 5.134737 7.765992 21.394781 ( 0.0000, 0.0000, 0.0000) 41 O 0.009469 6.274499 25.730484 ( 0.0000, 0.0000, 0.0000) 42 O 4.431540 7.798531 24.559659 ( 0.0000, 0.0000, 0.0000) 43 O 1.988518 7.804602 24.568647 ( 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 -0.006179 -0.012041 21.403136 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194391 1.549488 21.446115 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212278 0.029765 24.850214 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016673 1.473673 24.612663 ( 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 -0.003608 3.104084 21.448473 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191778 4.673090 21.452416 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206466 3.221910 24.751800 ( 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 -0.006058 6.203275 21.436333 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185942 7.768288 21.439601 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206988 6.296947 24.899892 ( 0.0000, 0.0000, 0.0000) 69 O 3.214129 6.267287 26.578329 ( 0.0000, 0.0000, 0.0000) 70 O 3.317039 3.041492 26.448968 ( 0.0000, 0.0000, 0.0000) 71 O 3.211472 -0.034372 26.538710 ( 0.0000, 0.0000, 0.0000) 72 O 1.968070 1.561093 24.647446 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009107 7.752630 24.567612 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012686 4.759692 24.584807 ( 0.0000, 0.0000, 1.1000) 75 O 0.437558 3.100006 27.175319 ( 0.0000, 0.0000, 0.0000) 76 H -0.284018 3.459158 27.739894 ( 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 10:44:27 -2.52 +inf -538.695623 3 1 +0.0002 iter: 2 10:45:23 -1.76 -1.86 -579.464066 37 1 +0.0002 iter: 3 10:46:18 -2.13 -1.33 -538.099865 34 1 +0.0000 iter: 4 10:47:13 -2.53 -2.03 -536.521608 3 1 +0.0000 iter: 5 10:48:08 -2.61 -2.47 -536.401412 3 1 +0.0001 iter: 6 10:49:04 -3.81 -2.42 -536.227885 3 1 +0.0000 iter: 7 10:49:59 -4.34 -2.94 -536.213008 3 1 +0.0000 iter: 8 10:50:54 -4.42 -3.10 -536.202677 3 1 +0.0001 iter: 9 10:51:49 -5.11 -3.16 -536.203380 3 1 +0.0001 iter: 10 10:52:44 -4.91 -3.28 -536.199854 3 1 +0.0001 iter: 11 10:53:39 -4.96 -3.21 -536.197663 2 1 +0.0001 iter: 12 10:54:35 -5.27 -3.46 -536.197361 2 1 +0.0001 iter: 13 10:55:30 -5.43 -3.57 -536.197920 2 1 +0.0001 iter: 14 10:56:25 -5.77 -3.61 -536.196986 3 1 +0.0001 iter: 15 10:57:20 -5.63 -3.53 -536.197636 2 1 +0.0001 iter: 16 10:58:15 -5.66 -3.66 -536.196860 2 1 +0.0001 iter: 17 10:59:10 -5.64 -3.82 -536.196713 2 1 +0.0001 iter: 18 11:00:06 -5.64 -3.94 -536.196446 2 1 +0.0001 iter: 19 11:01:01 -5.95 -3.99 -536.196880 2 1 +0.0001 iter: 20 11:01:56 -6.11 -3.89 -536.196228 2 1 +0.0001 iter: 21 11:02:51 -6.46 -4.12 -536.196264 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-55.494174, -47.464551, -0.154248) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000042) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000016) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, -0.000053) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000016) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, 0.000005) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000006) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000003) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000033) 74 Ni ( 0.000000, 0.000000, 0.000035) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.972098 Potential: -564.031020 External: +0.000000 XC: -398.138742 Entropy (-ST): -0.426521 Local: +25.214661 -------------------------- Free energy: -536.409524 Extrapolated: -536.196264 Dipole-layer corrected work functions: 5.704139, 6.172116 eV Spin contamination: 0.000115 electrons Fermi level: -5.93813 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06197 0.30750 -6.06197 0.30750 0 347 -5.99833 0.25642 -5.99833 0.25642 0 348 -5.95443 0.19361 -5.95442 0.19359 0 349 -5.91740 0.13261 -5.91740 0.13261 1 346 -6.00689 0.26608 -6.00689 0.26608 1 347 -5.97338 0.22309 -5.97338 0.22310 1 348 -5.92950 0.15232 -5.92950 0.15232 1 349 -5.89092 0.09336 -5.89092 0.09335 No gap Forces in eV/Ang: 0 O -0.00398 0.03282 -0.35231 1 O 0.00209 -0.02941 0.49607 2 O -0.46079 -0.00572 -0.68152 3 O 0.45712 -0.00641 -0.67613 4 O 0.00684 -0.00337 0.06540 5 O -0.01333 0.06355 0.23339 6 O 0.00621 0.02420 -0.05140 7 O -0.01532 0.02144 -0.06484 8 O 0.01450 0.00531 0.03791 9 O 0.01686 0.01262 -0.01188 10 O 0.00418 0.01655 0.01247 11 O -0.00090 0.02001 -0.00101 12 O -0.00963 0.00057 0.01055 13 O -0.04149 -0.00089 -0.07223 14 O -0.00980 -0.01433 -0.37358 15 O -0.00067 0.00019 0.45184 16 O -0.46682 -0.00067 -0.68917 17 O 0.46723 0.00138 -0.68766 18 O 0.00268 -0.01548 -0.01141 19 O -0.01946 -0.08819 0.38174 20 O -0.00959 -0.03261 -0.06250 21 O 0.00599 -0.04062 -0.07009 22 O -0.02148 -0.05612 0.24137 23 O -0.00462 -0.01317 0.05686 24 O 0.02047 0.02526 -0.03186 25 O -0.03641 0.02198 -0.02571 26 O -0.11336 0.04847 -0.18438 27 O 0.02919 0.00136 0.00180 28 O -0.03059 -0.00163 -0.01431 29 O -0.00611 -0.03456 -0.35872 30 O -0.00134 0.01437 0.53036 31 O -0.45984 0.00573 -0.68429 32 O 0.45966 0.00387 -0.68384 33 O -0.00044 -0.04295 0.07692 34 O -0.02027 -0.00818 0.46883 35 O -0.00675 0.02060 -0.03277 36 O 0.00467 0.02289 -0.04572 37 O 0.01969 0.12992 0.05633 38 O 0.00112 -0.00957 -0.05058 39 O -0.02481 0.01405 0.03254 40 O 0.03652 -0.00192 0.01852 41 O 0.00904 -0.02423 -0.06518 42 O 0.05545 -0.02804 -0.00504 43 O -0.12508 -0.12177 -0.01870 44 O 0.00016 0.01611 1.34684 45 O -0.00466 0.00576 1.35104 46 O 0.00114 -0.00731 1.36434 47 Ru 0.00068 0.01035 1.69346 48 Ru 0.00033 -0.01647 -2.31095 49 Ru -0.00888 -0.01117 0.32251 50 Ru 0.02214 0.08617 -0.35810 51 Ru 0.00072 0.00473 0.00716 52 Ru 0.00329 -0.09656 -0.07685 53 Ru 0.00500 0.10439 -0.01498 54 Ru -0.02280 -0.02716 0.00484 55 Ru 0.00002 -0.00247 1.72450 56 Ru 0.00263 0.01662 -2.31071 57 Ru -0.00317 0.04117 0.44257 58 Ru 0.02873 0.00666 -0.31044 59 Ru -0.01109 0.03724 -0.12171 60 Ru -0.00733 0.07202 -0.03243 61 Ru 0.04622 -0.05017 0.48788 62 Ru 0.00102 -0.00906 1.71500 63 Ru -0.00109 -0.00193 -2.29956 64 Ru 0.00528 -0.04960 0.27521 65 Ru 0.01656 -0.09010 -0.40723 66 Ru -0.01500 -0.06744 0.00300 67 Ru 0.01259 -0.01315 0.00664 68 Ru 0.05440 -0.02120 -0.13758 69 O -0.00298 0.00066 0.16461 70 O -0.04070 0.06719 -0.41068 71 O 0.00124 0.00859 0.07091 72 O 0.04241 0.06450 -0.06441 73 Ni 0.03091 0.08184 -0.03383 74 Ni -0.01734 -0.03309 0.04810 75 O 0.05829 0.01779 0.17898 76 H 0.00815 -0.00041 -0.09879 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193614 0.004498 20.166613 ( 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 0.020673 -0.028796 23.323568 ( 0.0000, 0.0000, 0.0000) 9 O 3.186099 -0.005352 22.676897 ( 0.0000, 0.0000, 0.0000) 10 O 1.236439 1.550675 21.410879 ( 0.0000, 0.0000, 0.0000) 11 O 5.148786 1.548367 21.418577 ( 0.0000, 0.0000, 0.0000) 12 O -0.001252 0.030286 25.756504 ( 0.0000, 0.0000, 0.0000) 13 O 4.442323 1.532067 24.590238 ( 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 3.194321 3.109205 20.174984 ( 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 0.008051 3.074173 23.404554 ( 0.0000, 0.0000, 0.0000) 23 O 3.188590 3.065797 22.735697 ( 0.0000, 0.0000, 0.0000) 24 O 1.245874 4.643940 21.421984 ( 0.0000, 0.0000, 0.0000) 25 O 5.142813 4.644945 21.425851 ( 0.0000, 0.0000, 0.0000) 26 O -0.171584 3.142638 25.885594 ( 0.0000, 0.0000, 0.0000) 27 O 4.425140 4.767296 24.554708 ( 0.0000, 0.0000, 0.0000) 28 O 1.977650 4.734059 24.611915 ( 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 3.194992 6.207906 20.167620 ( 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 0.028805 6.233762 23.304156 ( 0.0000, 0.0000, 0.0000) 38 O 3.185280 6.220453 22.670983 ( 0.0000, 0.0000, 0.0000) 39 O 1.246652 7.770641 21.383132 ( 0.0000, 0.0000, 0.0000) 40 O 5.135436 7.766387 21.395433 ( 0.0000, 0.0000, 0.0000) 41 O 0.010889 6.274623 25.728436 ( 0.0000, 0.0000, 0.0000) 42 O 4.432140 7.798540 24.560114 ( 0.0000, 0.0000, 0.0000) 43 O 1.986238 7.802101 24.569471 ( 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 -0.005789 -0.011157 21.403918 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194738 1.547823 21.446096 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210756 0.031519 24.852364 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015719 1.472950 24.615011 ( 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 -0.003854 3.105181 21.448110 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191233 4.672055 21.452433 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207292 3.222540 24.758212 ( 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 -0.006535 6.202339 21.437225 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186290 7.767563 21.440219 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208677 6.296975 24.900686 ( 0.0000, 0.0000, 0.0000) 69 O 3.215420 6.269052 26.581388 ( 0.0000, 0.0000, 0.0000) 70 O 3.317066 3.045108 26.447192 ( 0.0000, 0.0000, 0.0000) 71 O 3.213118 -0.035724 26.541832 ( 0.0000, 0.0000, 0.0000) 72 O 1.969100 1.563432 24.648678 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010075 7.755663 24.567692 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012847 4.759791 24.586539 ( 0.0000, 0.0000, 1.1000) 75 O 0.440406 3.095511 27.177400 ( 0.0000, 0.0000, 0.0000) 76 H -0.280590 3.456980 27.739125 ( 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 11:05:22 -2.94 +inf -536.227121 3 1 +0.0001 iter: 2 11:06:18 -3.57 -2.89 -536.476786 3 1 +0.0000 iter: 3 11:07:13 -4.02 -2.39 -536.209331 3 1 +0.0001 iter: 4 11:08:08 -4.57 -3.24 -536.204378 3 1 +0.0001 iter: 5 11:09:04 -4.90 -3.42 -536.204129 3 1 +0.0001 iter: 6 11:09:59 -5.15 -3.59 -536.203927 3 1 +0.0001 iter: 7 11:10:54 -5.75 -3.34 -536.204322 2 1 +0.0001 iter: 8 11:11:49 -6.06 -3.52 -536.203391 2 1 +0.0001 iter: 9 11:12:44 -5.86 -3.71 -536.203031 2 1 +0.0001 iter: 10 11:13:40 -5.83 -3.77 -536.203044 2 1 +0.0001 iter: 11 11:14:35 -5.98 -3.84 -536.202606 2 1 +0.0001 iter: 12 11:15:30 -6.19 -3.84 -536.203470 2 1 +0.0000 iter: 13 11:16:25 -6.08 -3.72 -536.202690 2 1 +0.0001 iter: 14 11:17:20 -5.80 -3.98 -536.202632 2 1 +0.0001 iter: 15 11:18:15 -5.90 -4.09 -536.202581 2 1 +0.0001 iter: 16 11:19:11 -6.16 -4.14 -536.203114 2 1 +0.0001 Converged after 16 iterations. Dipole moment: (-55.463713, -47.469400, -0.155706) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000050) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000018) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000008) 54 Ru ( 0.000000, 0.000000, -0.000056) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000017) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, 0.000006) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, 0.000009) 69 O ( 0.000000, 0.000000, 0.000004) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000034) 74 Ni ( 0.000000, 0.000000, 0.000036) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.957136 Potential: -564.092015 External: +0.000000 XC: -398.079539 Entropy (-ST): -0.426679 Local: +25.224643 -------------------------- Free energy: -536.416454 Extrapolated: -536.203114 Dipole-layer corrected work functions: 5.702248, 6.174648 eV Spin contamination: 0.000122 electrons Fermi level: -5.93845 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06181 0.30727 -6.06182 0.30727 0 347 -6.00040 0.25846 -6.00040 0.25846 0 348 -5.95305 0.19083 -5.95304 0.19081 0 349 -5.91624 0.13024 -5.91624 0.13024 1 346 -6.00901 0.26798 -6.00901 0.26799 1 347 -5.97213 0.22077 -5.97213 0.22077 1 348 -5.93142 0.15498 -5.93142 0.15497 1 349 -5.89160 0.09384 -5.89160 0.09384 No gap Forces in eV/Ang: 0 O -0.00413 0.03544 -0.35067 1 O 0.00174 -0.03035 0.49692 2 O -0.45879 -0.00523 -0.68310 3 O 0.45518 -0.00594 -0.67784 4 O 0.00517 -0.02288 0.01796 5 O -0.01245 0.06753 0.25007 6 O 0.00722 0.02238 -0.04747 7 O -0.01678 0.01988 -0.05996 8 O 0.00542 0.03412 0.00492 9 O 0.00789 -0.00056 0.00479 10 O -0.00325 0.01749 0.01557 11 O 0.00742 0.01927 0.01007 12 O -0.00108 0.00216 0.03156 13 O -0.05191 0.00980 -0.03710 14 O -0.01088 -0.01458 -0.37389 15 O -0.00081 0.00131 0.45067 16 O -0.46492 -0.00093 -0.69041 17 O 0.46513 0.00096 -0.68892 18 O 0.00130 -0.01690 -0.01165 19 O -0.01947 -0.08170 0.38554 20 O -0.00745 -0.03124 -0.05749 21 O 0.00454 -0.04095 -0.06634 22 O -0.01119 0.00435 0.09550 23 O 0.00383 -0.00211 0.03181 24 O -0.00348 -0.00622 0.00572 25 O -0.02018 -0.00679 0.01135 26 O 0.02492 0.02359 0.07961 27 O 0.05004 0.00799 -0.02043 28 O -0.01368 0.01700 -0.01468 29 O -0.00592 -0.03695 -0.35821 30 O -0.00103 0.01319 0.52942 31 O -0.45764 0.00584 -0.68537 32 O 0.45765 0.00388 -0.68467 33 O 0.00037 -0.01297 0.01623 34 O -0.02071 -0.00748 0.47852 35 O -0.01088 0.01750 -0.01333 36 O 0.00834 0.02086 -0.02657 37 O 0.00756 0.04574 0.03537 38 O 0.00231 -0.02217 -0.01614 39 O -0.01616 0.00378 -0.00130 40 O 0.02651 -0.00184 -0.00307 41 O 0.00483 -0.00794 -0.02896 42 O 0.01553 -0.01043 -0.00495 43 O -0.04839 -0.04878 -0.00541 44 O -0.00067 0.01550 1.35858 45 O -0.00409 0.00640 1.36436 46 O 0.00107 -0.00674 1.37659 47 Ru 0.00076 0.01085 1.68389 48 Ru 0.00047 -0.01638 -2.29547 49 Ru -0.00871 -0.01386 0.35375 50 Ru 0.02281 0.08117 -0.34634 51 Ru -0.00640 0.00358 0.01030 52 Ru -0.00102 0.01279 -0.00330 53 Ru -0.00354 -0.00266 0.00817 54 Ru 0.02058 -0.02171 0.01606 55 Ru 0.00014 -0.00246 1.71614 56 Ru 0.00250 0.01605 -2.29353 57 Ru -0.00312 0.03724 0.45486 58 Ru 0.02883 0.01070 -0.30682 59 Ru -0.00306 0.01260 0.00861 60 Ru 0.00620 -0.00940 0.03167 61 Ru 0.01234 -0.01608 0.08587 62 Ru 0.00087 -0.00974 1.70511 63 Ru -0.00082 -0.00113 -2.28314 64 Ru 0.00504 -0.04488 0.32164 65 Ru 0.01730 -0.09056 -0.38843 66 Ru -0.00263 -0.01004 0.00367 67 Ru 0.00321 0.01533 -0.02222 68 Ru -0.00253 0.00363 -0.02773 69 O -0.00229 0.01006 0.04557 70 O -0.01337 0.03092 -0.10503 71 O -0.00470 -0.00145 0.01738 72 O 0.01723 0.03032 -0.02423 73 Ni 0.00704 0.01356 0.01348 74 Ni -0.00719 -0.00134 0.00861 75 O -0.02887 0.01523 -0.06733 76 H -0.00262 0.00262 -0.06664 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193652 0.004240 20.167259 ( 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 0.021210 -0.028699 23.324004 ( 0.0000, 0.0000, 0.0000) 9 O 3.186157 -0.005686 22.676797 ( 0.0000, 0.0000, 0.0000) 10 O 1.236450 1.551253 21.411360 ( 0.0000, 0.0000, 0.0000) 11 O 5.148996 1.548912 21.418842 ( 0.0000, 0.0000, 0.0000) 12 O -0.001455 0.029783 25.757975 ( 0.0000, 0.0000, 0.0000) 13 O 4.441408 1.531805 24.589097 ( 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 3.194430 3.108716 20.174990 ( 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 0.007957 3.073317 23.408313 ( 0.0000, 0.0000, 0.0000) 23 O 3.188590 3.065263 22.737651 ( 0.0000, 0.0000, 0.0000) 24 O 1.245826 4.643932 21.421974 ( 0.0000, 0.0000, 0.0000) 25 O 5.142378 4.644892 21.426153 ( 0.0000, 0.0000, 0.0000) 26 O -0.172210 3.143445 25.886288 ( 0.0000, 0.0000, 0.0000) 27 O 4.426052 4.767495 24.554654 ( 0.0000, 0.0000, 0.0000) 28 O 1.977234 4.733882 24.611970 ( 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 3.194904 6.206967 20.168568 ( 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 0.029171 6.235655 23.304997 ( 0.0000, 0.0000, 0.0000) 38 O 3.185405 6.220098 22.670074 ( 0.0000, 0.0000, 0.0000) 39 O 1.246259 7.770919 21.383435 ( 0.0000, 0.0000, 0.0000) 40 O 5.136004 7.766509 21.395499 ( 0.0000, 0.0000, 0.0000) 41 O 0.011318 6.274355 25.727585 ( 0.0000, 0.0000, 0.0000) 42 O 4.432622 7.798477 24.560134 ( 0.0000, 0.0000, 0.0000) 43 O 1.985088 7.800707 24.569614 ( 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 -0.005754 -0.010845 21.404384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194746 1.547697 21.446251 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210305 0.031355 24.852972 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015896 1.472394 24.615725 ( 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 -0.003934 3.105522 21.448315 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191137 4.671627 21.452976 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207540 3.222298 24.760109 ( 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 -0.006648 6.202021 21.437565 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186297 7.767575 21.440239 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208888 6.296762 24.900520 ( 0.0000, 0.0000, 0.0000) 69 O 3.215768 6.269792 26.582549 ( 0.0000, 0.0000, 0.0000) 70 O 3.316876 3.046346 26.446313 ( 0.0000, 0.0000, 0.0000) 71 O 3.213481 -0.036240 26.542589 ( 0.0000, 0.0000, 0.0000) 72 O 1.969410 1.564299 24.648925 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010413 7.756417 24.568050 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012786 4.759465 24.587270 ( 0.0000, 0.0000, 1.1000) 75 O 0.441514 3.094358 27.177896 ( 0.0000, 0.0000, 0.0000) 76 H -0.279379 3.455529 27.738370 ( 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 11:21:42 -2.69 +inf -547.069655 3 1 +0.0001 iter: 2 11:22:38 -1.16 -1.56 -700.118872 37 1 +0.0000 iter: 3 11:23:33 -1.65 -1.08 -542.295515 33 1 +0.0000 iter: 4 11:24:28 -2.10 -1.74 -537.459834 4 1 +0.0000 iter: 5 11:25:24 -2.05 -2.18 -537.023773 3 1 +0.0000 iter: 6 11:26:19 -3.01 -2.16 -536.305834 3 1 +0.0000 iter: 7 11:27:14 -3.41 -2.70 -536.257820 3 1 +0.0000 iter: 8 11:28:09 -3.61 -2.86 -536.218644 2 1 +0.0000 iter: 9 11:29:05 -3.76 -3.16 -536.248795 2 1 +0.0000 iter: 10 11:30:00 -4.24 -2.74 -536.209661 3 1 +0.0000 iter: 11 11:30:55 -4.38 -3.30 -536.206130 3 1 +0.0000 iter: 12 11:31:51 -4.63 -3.40 -536.206000 3 1 +0.0000 iter: 13 11:32:46 -5.05 -3.48 -536.205330 2 1 +0.0000 iter: 14 11:33:41 -5.13 -3.46 -536.207540 3 1 +0.0000 iter: 15 11:34:36 -5.23 -3.41 -536.206811 2 1 +0.0000 iter: 16 11:35:32 -5.40 -3.48 -536.205797 2 1 +0.0000 iter: 17 11:36:27 -5.44 -3.58 -536.204345 3 1 +0.0000 iter: 18 11:37:22 -5.85 -3.58 -536.205135 2 1 +0.0000 iter: 19 11:38:18 -6.08 -3.68 -536.204083 2 1 +0.0000 iter: 20 11:39:13 -5.97 -3.87 -536.203660 2 1 +0.0000 iter: 21 11:40:08 -5.93 -3.97 -536.203244 2 1 +0.0000 iter: 22 11:41:04 -6.24 -4.11 -536.203678 2 1 +0.0000 Converged after 22 iterations. Dipole moment: (-55.481579, -47.360194, -0.155072) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000030) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000009) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000030) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000010) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000003) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000018) 74 Ni ( 0.000000, 0.000000, 0.000023) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.958190 Potential: -564.118956 External: +0.000000 XC: -398.049089 Entropy (-ST): -0.427028 Local: +25.219692 -------------------------- Free energy: -536.417191 Extrapolated: -536.203678 Dipole-layer corrected work functions: 5.703580, 6.174055 eV Spin contamination: 0.000078 electrons Fermi level: -5.93882 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06280 0.30757 -6.06280 0.30757 0 347 -6.00012 0.25770 -6.00012 0.25771 0 348 -5.95395 0.19169 -5.95394 0.19168 0 349 -5.91667 0.13034 -5.91666 0.13034 1 346 -6.00875 0.26733 -6.00875 0.26733 1 347 -5.97258 0.22089 -5.97258 0.22089 1 348 -5.93149 0.15447 -5.93149 0.15447 1 349 -5.89225 0.09422 -5.89225 0.09422 No gap Forces in eV/Ang: 0 O -0.00431 0.03637 -0.35481 1 O 0.00167 -0.03104 0.49213 2 O -0.46443 -0.00500 -0.67734 3 O 0.46089 -0.00570 -0.67213 4 O 0.00349 -0.01935 0.01090 5 O -0.01222 0.06864 0.25170 6 O 0.00538 0.02186 -0.04866 7 O -0.01480 0.01923 -0.06131 8 O 0.00227 0.04575 0.01154 9 O 0.00603 0.00608 0.00387 10 O -0.00505 0.01314 0.01163 11 O 0.00722 0.01312 0.00851 12 O 0.00002 -0.00434 0.00304 13 O -0.05073 0.00828 -0.02234 14 O -0.01017 -0.01499 -0.37824 15 O -0.00080 0.00132 0.44614 16 O -0.47071 -0.00106 -0.68457 17 O 0.47091 0.00086 -0.68307 18 O -0.00005 -0.01453 -0.01449 19 O -0.01988 -0.07883 0.39125 20 O -0.00987 -0.03168 -0.05865 21 O 0.00676 -0.04112 -0.06713 22 O -0.00475 0.01972 0.04357 23 O 0.00191 -0.00208 0.00893 24 O -0.00729 -0.00498 0.00728 25 O -0.00985 -0.00549 0.00874 26 O 0.01370 0.00920 0.05031 27 O 0.04490 0.00589 -0.00686 28 O -0.00210 0.02420 -0.00417 29 O -0.00604 -0.03672 -0.36149 30 O -0.00109 0.01359 0.52400 31 O -0.46331 0.00585 -0.67948 32 O 0.46334 0.00387 -0.67877 33 O 0.00054 -0.00895 0.01178 34 O -0.02098 -0.01191 0.47912 35 O -0.01225 0.01734 -0.01644 36 O 0.00980 0.02068 -0.02992 37 O 0.00292 0.00676 0.02972 38 O 0.00080 -0.01916 -0.00378 39 O -0.01444 -0.00314 0.00196 40 O 0.02176 -0.00403 -0.00037 41 O 0.00100 -0.00889 -0.03369 42 O 0.00653 -0.00565 -0.00188 43 O -0.03393 -0.03287 -0.00411 44 O -0.00069 0.01591 1.36339 45 O -0.00415 0.00664 1.36841 46 O 0.00105 -0.00683 1.38163 47 Ru 0.00080 0.01083 1.68912 48 Ru 0.00053 -0.01729 -2.29779 49 Ru -0.00811 -0.01088 0.34542 50 Ru 0.02272 0.07860 -0.34798 51 Ru -0.00277 0.00284 0.00079 52 Ru 0.00231 0.00159 0.00000 53 Ru 0.00955 0.01024 0.01012 54 Ru -0.00057 -0.00059 0.01851 55 Ru 0.00002 -0.00265 1.72086 56 Ru 0.00249 0.01700 -2.29575 57 Ru -0.00279 0.03605 0.45156 58 Ru 0.02899 0.01339 -0.30423 59 Ru -0.00359 0.00249 -0.00603 60 Ru 0.00152 -0.00301 0.00817 61 Ru -0.00086 0.01012 0.01324 62 Ru 0.00095 -0.00971 1.70986 63 Ru -0.00065 -0.00103 -2.28363 64 Ru 0.00459 -0.05076 0.31458 65 Ru 0.01735 -0.09031 -0.39168 66 Ru -0.00266 0.00510 0.01028 67 Ru 0.00416 0.00087 -0.01388 68 Ru 0.00269 -0.00125 0.02955 69 O -0.00065 0.00384 0.00383 70 O -0.00696 0.00914 -0.00255 71 O -0.00579 -0.00003 0.02364 72 O 0.01266 0.02030 -0.02208 73 Ni 0.00284 -0.00412 0.01104 74 Ni -0.00703 0.01110 0.01069 75 O -0.01770 0.01379 -0.04240 76 H -0.02360 0.01663 -0.02903 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193713 0.003655 20.167840 ( 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 0.021562 -0.027879 23.324532 ( 0.0000, 0.0000, 0.0000) 9 O 3.186306 -0.005808 22.676736 ( 0.0000, 0.0000, 0.0000) 10 O 1.236337 1.551870 21.411878 ( 0.0000, 0.0000, 0.0000) 11 O 5.149236 1.549490 21.419154 ( 0.0000, 0.0000, 0.0000) 12 O -0.001626 0.029430 25.758839 ( 0.0000, 0.0000, 0.0000) 13 O 4.439993 1.531585 24.587997 ( 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 3.194508 3.108188 20.174919 ( 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 0.007834 3.073143 23.411448 ( 0.0000, 0.0000, 0.0000) 23 O 3.188634 3.064920 22.739137 ( 0.0000, 0.0000, 0.0000) 24 O 1.245723 4.643787 21.422120 ( 0.0000, 0.0000, 0.0000) 25 O 5.142004 4.644721 21.426515 ( 0.0000, 0.0000, 0.0000) 26 O -0.172651 3.143883 25.886836 ( 0.0000, 0.0000, 0.0000) 27 O 4.427186 4.767694 24.554564 ( 0.0000, 0.0000, 0.0000) 28 O 1.977131 4.734180 24.611977 ( 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 3.194864 6.206340 20.169379 ( 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 0.029398 6.236896 23.306018 ( 0.0000, 0.0000, 0.0000) 38 O 3.185520 6.219624 22.669361 ( 0.0000, 0.0000, 0.0000) 39 O 1.245750 7.771054 21.383707 ( 0.0000, 0.0000, 0.0000) 40 O 5.136683 7.766528 21.395562 ( 0.0000, 0.0000, 0.0000) 41 O 0.011603 6.274059 25.726398 ( 0.0000, 0.0000, 0.0000) 42 O 4.432883 7.798242 24.560051 ( 0.0000, 0.0000, 0.0000) 43 O 1.983799 7.799077 24.569667 ( 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 -0.005707 -0.010586 21.404542 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194793 1.547386 21.446269 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210173 0.031711 24.853476 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015828 1.471955 24.616178 ( 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 -0.004065 3.105718 21.448117 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191047 4.671558 21.453199 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207616 3.222445 24.761517 ( 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 -0.006756 6.201745 21.437955 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186376 7.767420 21.440306 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209120 6.296519 24.901034 ( 0.0000, 0.0000, 0.0000) 69 O 3.216032 6.270299 26.583115 ( 0.0000, 0.0000, 0.0000) 70 O 3.316663 3.047371 26.445829 ( 0.0000, 0.0000, 0.0000) 71 O 3.213662 -0.036560 26.543591 ( 0.0000, 0.0000, 0.0000) 72 O 1.970085 1.565141 24.648770 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010725 7.756956 24.568333 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012795 4.759621 24.588030 ( 0.0000, 0.0000, 1.1000) 75 O 0.441858 3.093834 27.178394 ( 0.0000, 0.0000, 0.0000) 76 H -0.279201 3.455023 27.737813 ( 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 11:43:35 -2.99 +inf -540.991170 3 1 +0.0001 iter: 2 11:44:30 -1.48 -1.71 -620.870664 35 1 +0.0001 iter: 3 11:45:25 -1.91 -1.23 -538.922084 36 1 +0.0000 iter: 4 11:46:21 -2.31 -1.96 -536.661445 4 1 +0.0000 iter: 5 11:47:16 -2.45 -2.42 -536.387841 3 1 +0.0000 iter: 6 11:48:11 -3.49 -2.48 -536.248792 3 1 +0.0000 iter: 7 11:49:06 -3.91 -2.88 -536.227445 2 1 +0.0000 iter: 8 11:50:02 -4.07 -3.06 -536.210982 2 1 +0.0000 iter: 9 11:50:57 -4.80 -3.16 -536.207926 3 1 +0.0000 iter: 10 11:51:52 -4.84 -3.46 -536.205297 2 1 -0.0000 iter: 11 11:52:47 -5.05 -3.41 -536.204551 3 1 +0.0000 iter: 12 11:53:43 -5.44 -3.67 -536.204404 2 1 -0.0000 iter: 13 11:54:38 -5.57 -3.71 -536.205480 2 1 -0.0000 iter: 14 11:55:33 -6.00 -3.61 -536.204097 2 1 -0.0000 iter: 15 11:56:28 -6.18 -3.78 -536.204626 2 1 -0.0000 iter: 16 11:57:23 -5.91 -3.72 -536.204364 2 1 +0.0000 iter: 17 11:58:19 -6.26 -3.75 -536.203868 2 1 +0.0000 iter: 18 11:59:14 -6.43 -3.85 -536.203489 2 1 +0.0000 iter: 19 12:00:09 -6.61 -4.04 -536.203923 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-55.486597, -47.358786, -0.153156) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000034) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000023) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000014) 74 Ni ( 0.000000, 0.000000, 0.000020) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.393960 Potential: -564.537516 External: +0.000000 XC: -398.070788 Entropy (-ST): -0.426828 Local: +25.223836 -------------------------- Free energy: -536.417337 Extrapolated: -536.203923 Dipole-layer corrected work functions: 5.705564, 6.170227 eV Spin contamination: 0.000052 electrons Fermi level: -5.93790 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06187 0.30756 -6.06187 0.30756 0 347 -5.99988 0.25850 -5.99988 0.25850 0 348 -5.95228 0.19047 -5.95227 0.19046 0 349 -5.91517 0.12943 -5.91517 0.12943 1 346 -6.00847 0.26801 -6.00847 0.26800 1 347 -5.97128 0.22033 -5.97128 0.22033 1 348 -5.93139 0.15583 -5.93138 0.15583 1 349 -5.89141 0.09433 -5.89141 0.09433 No gap Forces in eV/Ang: 0 O -0.00450 0.03663 -0.36540 1 O 0.00154 -0.03182 0.49499 2 O -0.46309 -0.00493 -0.68329 3 O 0.45954 -0.00567 -0.67815 4 O 0.00168 -0.01572 0.00728 5 O -0.01298 0.07014 0.25576 6 O 0.00457 0.02104 -0.04899 7 O -0.01396 0.01846 -0.06175 8 O 0.00347 0.04590 0.00984 9 O 0.00311 0.00621 0.00108 10 O -0.00201 0.01463 0.00755 11 O 0.00473 0.01481 0.00477 12 O 0.00090 -0.01248 -0.01500 13 O -0.04312 -0.00043 -0.01803 14 O -0.01039 -0.01541 -0.38943 15 O -0.00091 0.00147 0.44816 16 O -0.46937 -0.00109 -0.69036 17 O 0.46948 0.00076 -0.68882 18 O -0.00045 -0.01752 -0.02272 19 O -0.02004 -0.07700 0.40076 20 O -0.01107 -0.03141 -0.05884 21 O 0.00800 -0.04084 -0.06733 22 O -0.00358 0.02371 0.03431 23 O 0.00254 0.00085 0.00812 24 O -0.00546 -0.00661 0.00869 25 O -0.00967 -0.00649 0.00892 26 O 0.03468 0.01937 0.03764 27 O 0.05163 0.01442 -0.01346 28 O 0.00326 0.02774 -0.00768 29 O -0.00609 -0.03683 -0.37194 30 O -0.00106 0.01388 0.52692 31 O -0.46180 0.00598 -0.68528 32 O 0.46194 0.00395 -0.68449 33 O -0.00004 -0.01277 0.01181 34 O -0.02150 -0.01489 0.48251 35 O -0.01294 0.01687 -0.01678 36 O 0.01046 0.02027 -0.03030 37 O 0.00207 -0.00246 0.02619 38 O 0.00130 -0.01762 -0.01325 39 O -0.00895 -0.00554 0.00184 40 O 0.01453 -0.00637 -0.00222 41 O -0.00000 -0.01605 -0.05043 42 O -0.00165 -0.00470 -0.01431 43 O -0.03472 -0.03265 -0.01451 44 O -0.00076 0.01562 1.37588 45 O -0.00392 0.00695 1.38024 46 O 0.00091 -0.00647 1.39400 47 Ru 0.00078 0.01079 1.65744 48 Ru 0.00058 -0.01686 -2.29805 49 Ru -0.00771 -0.01021 0.34747 50 Ru 0.02260 0.07719 -0.34565 51 Ru -0.00129 0.00134 0.00454 52 Ru 0.00189 0.01330 0.01093 53 Ru 0.00676 -0.00384 0.00814 54 Ru -0.00005 0.02468 0.01796 55 Ru 0.00001 -0.00279 1.68984 56 Ru 0.00260 0.01640 -2.29576 57 Ru -0.00253 0.03486 0.45486 58 Ru 0.02944 0.01567 -0.30224 59 Ru -0.00214 -0.00373 0.00662 60 Ru 0.00108 -0.01431 0.00760 61 Ru -0.00606 0.01514 -0.07490 62 Ru 0.00090 -0.00962 1.67798 63 Ru -0.00059 -0.00085 -2.28307 64 Ru 0.00430 -0.05348 0.31817 65 Ru 0.01745 -0.09122 -0.38934 66 Ru -0.00063 0.02228 0.01083 67 Ru 0.00238 -0.00170 -0.01282 68 Ru -0.00404 0.00560 0.01648 69 O 0.00098 0.00370 -0.00173 70 O -0.00031 0.00096 0.05794 71 O -0.00689 -0.00417 0.01160 72 O -0.00140 0.01667 -0.02181 73 Ni -0.00180 -0.01365 0.00176 74 Ni -0.00509 0.00629 -0.00294 75 O -0.01787 0.01515 -0.05961 76 H -0.03473 0.02515 -0.01159 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193858 0.001935 20.169062 ( 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 0.022293 -0.025207 23.325751 ( 0.0000, 0.0000, 0.0000) 9 O 3.186605 -0.005878 22.676504 ( 0.0000, 0.0000, 0.0000) 10 O 1.235976 1.553497 21.412984 ( 0.0000, 0.0000, 0.0000) 11 O 5.149787 1.551061 21.419806 ( 0.0000, 0.0000, 0.0000) 12 O -0.001867 0.028073 25.760093 ( 0.0000, 0.0000, 0.0000) 13 O 4.436307 1.530819 24.585263 ( 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 3.194648 3.106794 20.174356 ( 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 0.007512 3.073213 23.418701 ( 0.0000, 0.0000, 0.0000) 23 O 3.188859 3.064384 22.742542 ( 0.0000, 0.0000, 0.0000) 24 O 1.245519 4.643245 21.422620 ( 0.0000, 0.0000, 0.0000) 25 O 5.141013 4.644106 21.427493 ( 0.0000, 0.0000, 0.0000) 26 O -0.172752 3.145338 25.887930 ( 0.0000, 0.0000, 0.0000) 27 O 4.430640 4.768207 24.553855 ( 0.0000, 0.0000, 0.0000) 28 O 1.976949 4.735440 24.611771 ( 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 3.194842 6.205091 20.171161 ( 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 0.029762 6.239279 23.308821 ( 0.0000, 0.0000, 0.0000) 38 O 3.185811 6.218292 22.667371 ( 0.0000, 0.0000, 0.0000) 39 O 1.244456 7.771168 21.384131 ( 0.0000, 0.0000, 0.0000) 40 O 5.138319 7.766448 21.395547 ( 0.0000, 0.0000, 0.0000) 41 O 0.012066 6.272782 25.722586 ( 0.0000, 0.0000, 0.0000) 42 O 4.433251 7.797405 24.559236 ( 0.0000, 0.0000, 0.0000) 43 O 1.980091 7.794221 24.569137 ( 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 -0.005638 -0.009942 21.404962 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194866 1.546860 21.446317 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209995 0.032420 24.854565 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015897 1.471403 24.617115 ( 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 -0.004380 3.106091 21.447506 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190913 4.671638 21.453763 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207809 3.222695 24.763622 ( 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 -0.006957 6.201420 21.438994 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186521 7.767023 21.440247 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209273 6.295877 24.901769 ( 0.0000, 0.0000, 0.0000) 69 O 3.216412 6.271216 26.584399 ( 0.0000, 0.0000, 0.0000) 70 O 3.316025 3.049303 26.445321 ( 0.0000, 0.0000, 0.0000) 71 O 3.213655 -0.037184 26.545454 ( 0.0000, 0.0000, 0.0000) 72 O 1.971766 1.567069 24.647672 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011326 7.757766 24.568783 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012646 4.759886 24.589432 ( 0.0000, 0.0000, 1.1000) 75 O 0.441865 3.093494 27.178556 ( 0.0000, 0.0000, 0.0000) 76 H -0.279729 3.454632 27.736627 ( 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 12:02:40 -2.65 +inf -545.510798 2 1 +0.0000 iter: 2 12:03:36 -1.21 -1.58 -683.276302 37 1 +0.0000 iter: 3 12:04:31 -1.65 -1.10 -541.495525 37 1 +0.0000 iter: 4 12:05:26 -2.13 -1.77 -537.350888 4 1 +0.0000 iter: 5 12:06:21 -2.11 -2.20 -536.855929 4 1 +0.0000 iter: 6 12:07:17 -3.05 -2.21 -536.287314 3 1 +0.0000 iter: 7 12:08:12 -3.50 -2.73 -536.244703 3 1 +0.0000 iter: 8 12:09:07 -3.70 -2.91 -536.212484 3 1 +0.0000 iter: 9 12:10:02 -3.86 -3.20 -536.237554 2 1 +0.0000 iter: 10 12:10:57 -4.36 -2.77 -536.205320 3 1 +0.0000 iter: 11 12:11:53 -4.51 -3.34 -536.202713 3 1 +0.0000 iter: 12 12:12:48 -4.74 -3.43 -536.202721 2 1 +0.0000 iter: 13 12:13:43 -5.14 -3.50 -536.202132 2 1 +0.0000 iter: 14 12:14:38 -5.27 -3.47 -536.204003 3 1 +0.0000 iter: 15 12:15:34 -5.38 -3.44 -536.203500 2 1 +0.0000 iter: 16 12:16:29 -5.51 -3.50 -536.202692 2 1 +0.0000 iter: 17 12:17:24 -5.55 -3.60 -536.201327 2 1 +0.0000 iter: 18 12:18:19 -6.03 -3.65 -536.202169 2 1 +0.0000 iter: 19 12:19:15 -6.10 -3.69 -536.201116 2 1 +0.0000 iter: 20 12:20:10 -5.93 -3.88 -536.200759 2 1 +0.0000 iter: 21 12:21:05 -5.93 -3.98 -536.200484 2 1 +0.0000 iter: 22 12:22:00 -6.26 -4.13 -536.200713 2 1 +0.0000 Converged after 22 iterations. Dipole moment: (-55.530819, -47.380836, -0.152512) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000028) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000014) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) 74 Ni ( 0.000000, 0.000000, 0.000013) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.525924 Potential: -563.740827 External: +0.000000 XC: -397.995110 Entropy (-ST): -0.428235 Local: +25.223418 -------------------------- Free energy: -536.414830 Extrapolated: -536.200713 Dipole-layer corrected work functions: 5.704166, 6.166873 eV Spin contamination: 0.000036 electrons Fermi level: -5.93552 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06092 0.30823 -6.06092 0.30823 0 347 -5.99608 0.25684 -5.99608 0.25684 0 348 -5.95074 0.19184 -5.95074 0.19183 0 349 -5.91293 0.12965 -5.91293 0.12965 1 346 -6.00472 0.26654 -6.00472 0.26654 1 347 -5.96905 0.22055 -5.96905 0.22055 1 348 -5.92808 0.15429 -5.92808 0.15429 1 349 -5.88962 0.09512 -5.88961 0.09511 No gap Forces in eV/Ang: 0 O -0.00428 0.03772 -0.35405 1 O 0.00137 -0.03356 0.49523 2 O -0.46469 -0.00479 -0.67927 3 O 0.46118 -0.00555 -0.67415 4 O -0.00385 0.00586 -0.01915 5 O -0.01150 0.07401 0.26124 6 O 0.00520 0.01927 -0.04813 7 O -0.01474 0.01635 -0.06020 8 O 0.00157 0.01436 -0.01446 9 O -0.00646 -0.00998 0.01468 10 O 0.01339 0.00438 -0.00582 11 O -0.01098 0.00082 -0.00060 12 O 0.00338 0.01028 -0.01892 13 O 0.03361 0.00189 0.03287 14 O -0.01028 -0.01508 -0.37821 15 O -0.00088 0.00146 0.44735 16 O -0.47127 -0.00120 -0.68623 17 O 0.47127 0.00068 -0.68473 18 O -0.00200 -0.00077 -0.01443 19 O -0.02071 -0.07274 0.39771 20 O -0.01064 -0.03150 -0.05707 21 O 0.00779 -0.04117 -0.06537 22 O 0.00481 0.02463 -0.08112 23 O 0.00169 0.00974 -0.03017 24 O -0.00583 -0.00185 0.01675 25 O 0.01304 0.00101 0.01151 26 O 0.00929 -0.03222 0.04425 27 O -0.02621 0.01121 0.00231 28 O 0.04584 0.01052 0.00508 29 O -0.00608 -0.03886 -0.36055 30 O -0.00114 0.01395 0.52527 31 O -0.46362 0.00620 -0.68109 32 O 0.46369 0.00412 -0.68033 33 O -0.00182 0.00910 -0.02342 34 O -0.02165 -0.02249 0.48549 35 O -0.01346 0.01530 -0.01399 36 O 0.01097 0.01902 -0.02733 37 O -0.01468 -0.04630 -0.06403 38 O 0.00468 0.01094 0.02389 39 O 0.01514 -0.01105 0.00625 40 O -0.01462 -0.00557 0.00175 41 O -0.00621 0.00290 0.04887 42 O -0.03866 0.02484 0.00611 43 O 0.06994 0.04811 0.01203 44 O -0.00093 0.01537 1.35524 45 O -0.00418 0.00782 1.36052 46 O 0.00097 -0.00571 1.37445 47 Ru 0.00082 0.01101 1.68886 48 Ru 0.00079 -0.01695 -2.30475 49 Ru -0.00732 -0.01103 0.34772 50 Ru 0.02293 0.07276 -0.34605 51 Ru 0.00168 0.01226 0.01095 52 Ru 0.00188 0.04097 0.04127 53 Ru -0.03116 -0.07527 0.01912 54 Ru -0.01027 0.05842 0.05851 55 Ru -0.00006 -0.00275 1.72142 56 Ru 0.00270 0.01649 -2.30280 57 Ru -0.00249 0.03166 0.44698 58 Ru 0.02956 0.02084 -0.30006 59 Ru 0.00001 -0.00223 0.08099 60 Ru -0.00705 -0.07939 0.00656 61 Ru -0.00362 0.05085 -0.20825 62 Ru 0.00090 -0.01016 1.70969 63 Ru -0.00024 -0.00009 -2.28805 64 Ru 0.00437 -0.05584 0.32336 65 Ru 0.01780 -0.09149 -0.38596 66 Ru -0.00011 0.02945 0.02691 67 Ru 0.00057 -0.00094 -0.00130 68 Ru 0.00120 0.01220 0.04187 69 O 0.00718 -0.00377 -0.02798 70 O 0.01546 -0.01501 0.18032 71 O -0.01496 -0.00713 -0.03722 72 O -0.04995 -0.01705 0.00971 73 Ni -0.02594 -0.02047 -0.00027 74 Ni 0.00794 -0.00784 -0.02426 75 O -0.01366 0.01128 -0.05492 76 H -0.03862 0.03070 0.01272 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193788 0.002746 20.168227 ( 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 0.021717 -0.026373 23.324876 ( 0.0000, 0.0000, 0.0000) 9 O 3.186425 -0.005725 22.676648 ( 0.0000, 0.0000, 0.0000) 10 O 1.236157 1.552558 21.412266 ( 0.0000, 0.0000, 0.0000) 11 O 5.149432 1.550170 21.419427 ( 0.0000, 0.0000, 0.0000) 12 O -0.001639 0.028720 25.758932 ( 0.0000, 0.0000, 0.0000) 13 O 4.438353 1.531403 24.587016 ( 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 3.194521 3.107613 20.174465 ( 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 0.007691 3.073603 23.413936 ( 0.0000, 0.0000, 0.0000) 23 O 3.188763 3.064877 22.740060 ( 0.0000, 0.0000, 0.0000) 24 O 1.245589 4.643453 21.422489 ( 0.0000, 0.0000, 0.0000) 25 O 5.141618 4.644360 21.427018 ( 0.0000, 0.0000, 0.0000) 26 O -0.172290 3.144360 25.887323 ( 0.0000, 0.0000, 0.0000) 27 O 4.428859 4.767837 24.554138 ( 0.0000, 0.0000, 0.0000) 28 O 1.977173 4.735039 24.611875 ( 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 3.194902 6.206113 20.169877 ( 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 0.029346 6.237396 23.307075 ( 0.0000, 0.0000, 0.0000) 38 O 3.185663 6.218966 22.668678 ( 0.0000, 0.0000, 0.0000) 39 O 1.245175 7.770924 21.383782 ( 0.0000, 0.0000, 0.0000) 40 O 5.137407 7.766379 21.395499 ( 0.0000, 0.0000, 0.0000) 41 O 0.011594 6.273334 25.724792 ( 0.0000, 0.0000, 0.0000) 42 O 4.432871 7.797853 24.559543 ( 0.0000, 0.0000, 0.0000) 43 O 1.982325 7.796934 24.569257 ( 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 -0.005715 -0.010320 21.404697 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194800 1.547337 21.446350 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210169 0.031747 24.853774 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015892 1.471959 24.616568 ( 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 -0.004209 3.105788 21.448002 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191006 4.671574 21.453455 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207650 3.222669 24.761570 ( 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 -0.006814 6.201722 21.438506 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186434 7.767254 21.440230 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209043 6.296202 24.901357 ( 0.0000, 0.0000, 0.0000) 69 O 3.216047 6.270445 26.583344 ( 0.0000, 0.0000, 0.0000) 70 O 3.316310 3.047809 26.445932 ( 0.0000, 0.0000, 0.0000) 71 O 3.213314 -0.036660 26.544010 ( 0.0000, 0.0000, 0.0000) 72 O 1.970672 1.565797 24.647913 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010819 7.756956 24.568442 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012721 4.759698 24.588429 ( 0.0000, 0.0000, 1.1000) 75 O 0.441422 3.094436 27.178210 ( 0.0000, 0.0000, 0.0000) 76 H -0.280252 3.455366 27.737247 ( 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 12:24:32 -3.36 +inf -537.005953 3 1 +0.0001 iter: 2 12:25:27 -2.34 -2.12 -549.118082 4 1 +0.0000 iter: 3 12:26:23 -2.72 -1.58 -536.828544 4 1 +0.0000 iter: 4 12:27:18 -2.89 -2.27 -536.253224 3 1 +0.0000 iter: 5 12:28:13 -3.36 -2.91 -536.215636 3 1 +0.0000 iter: 6 12:29:08 -4.33 -3.02 -536.210224 3 1 +0.0000 iter: 7 12:30:04 -4.52 -3.41 -536.204655 3 1 +0.0000 iter: 8 12:30:59 -5.17 -3.34 -536.203841 3 1 +0.0000 iter: 9 12:31:54 -5.46 -3.75 -536.203480 2 1 +0.0000 iter: 10 12:32:50 -5.88 -3.66 -536.203649 2 1 +0.0000 iter: 11 12:33:45 -6.19 -3.88 -536.203673 2 1 +0.0000 iter: 12 12:34:40 -6.52 -3.91 -536.203593 2 1 +0.0000 iter: 13 12:35:36 -6.14 -3.94 -536.203124 2 1 +0.0000 iter: 14 12:36:31 -6.23 -3.71 -536.203475 2 1 +0.0000 iter: 15 12:37:26 -6.41 -4.04 -536.203242 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-55.501109, -47.383747, -0.152365) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000018) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000014) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) 74 Ni ( 0.000000, 0.000000, 0.000013) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.495166 Potential: -563.661144 External: +0.000000 XC: -398.029945 Entropy (-ST): -0.427627 Local: +25.206495 -------------------------- Free energy: -536.417055 Extrapolated: -536.203242 Dipole-layer corrected work functions: 5.705480, 6.167742 eV Spin contamination: 0.000039 electrons Fermi level: -5.93661 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06149 0.30799 -6.06149 0.30799 0 347 -5.99710 0.25676 -5.99711 0.25676 0 348 -5.95239 0.19275 -5.95238 0.19274 0 349 -5.91441 0.13026 -5.91441 0.13026 1 346 -6.00575 0.26647 -6.00575 0.26648 1 347 -5.97059 0.22121 -5.97058 0.22121 1 348 -5.92887 0.15379 -5.92887 0.15379 1 349 -5.89035 0.09464 -5.89035 0.09463 No gap Forces in eV/Ang: 0 O -0.00417 0.03596 -0.35548 1 O 0.00153 -0.03217 0.49715 2 O -0.46164 -0.00513 -0.68719 3 O 0.45812 -0.00589 -0.68204 4 O -0.00195 0.01769 -0.03265 5 O -0.01296 0.06973 0.26035 6 O 0.00675 0.02047 -0.05014 7 O -0.01616 0.01774 -0.06316 8 O -0.00638 -0.01310 -0.04284 9 O 0.00106 0.00793 0.01808 10 O 0.01276 -0.01335 -0.01744 11 O -0.01542 -0.01700 -0.01076 12 O 0.00546 0.02422 -0.03110 13 O 0.06201 0.03278 0.00947 14 O -0.01023 -0.01431 -0.37901 15 O -0.00087 0.00153 0.45314 16 O -0.46816 -0.00095 -0.69430 17 O 0.46825 0.00093 -0.69283 18 O -0.00244 0.01772 -0.01054 19 O -0.02031 -0.07735 0.38191 20 O -0.00853 -0.03181 -0.06036 21 O 0.00560 -0.04119 -0.06889 22 O 0.00478 0.02187 -0.17087 23 O -0.00106 0.00822 -0.05752 24 O 0.00353 0.01078 -0.00385 25 O 0.01304 0.01378 -0.01233 26 O 0.01001 -0.02852 0.02950 27 O -0.05945 -0.00653 -0.00346 28 O 0.01920 -0.00119 -0.00249 29 O -0.00612 -0.03754 -0.36209 30 O -0.00113 0.01369 0.52584 31 O -0.46048 0.00613 -0.68921 32 O 0.46055 0.00405 -0.68847 33 O 0.00066 0.02282 -0.04066 34 O -0.02187 -0.01762 0.48893 35 O -0.01168 0.01646 -0.01996 36 O 0.00935 0.01983 -0.03368 37 O -0.00591 -0.06335 -0.05208 38 O -0.00242 0.02277 0.05168 39 O 0.02128 -0.01411 -0.00379 40 O -0.02389 -0.00446 -0.00436 41 O -0.00352 0.02032 0.06760 42 O -0.02046 0.02624 0.00585 43 O 0.10794 0.09048 0.00693 44 O -0.00094 0.01587 1.35287 45 O -0.00407 0.00747 1.35735 46 O 0.00100 -0.00646 1.37158 47 Ru 0.00076 0.01116 1.67806 48 Ru 0.00061 -0.01729 -2.31335 49 Ru -0.00745 -0.01119 0.34485 50 Ru 0.02264 0.07529 -0.34841 51 Ru 0.00018 0.01417 0.00533 52 Ru 0.00392 0.00920 0.01593 53 Ru -0.01594 -0.02131 0.02394 54 Ru -0.00781 0.03378 0.03889 55 Ru 0.00001 -0.00273 1.71047 56 Ru 0.00267 0.01685 -2.31189 57 Ru -0.00251 0.03329 0.44788 58 Ru 0.02911 0.01804 -0.30223 59 Ru -0.00446 0.00406 0.03200 60 Ru -0.00296 -0.03396 -0.00006 61 Ru 0.00240 0.02392 -0.08321 62 Ru 0.00088 -0.01011 1.69853 63 Ru -0.00051 -0.00064 -2.29868 64 Ru 0.00471 -0.05423 0.31755 65 Ru 0.01719 -0.09132 -0.38967 66 Ru -0.00310 0.01653 0.01336 67 Ru 0.00378 -0.00931 -0.01252 68 Ru 0.00462 -0.00196 0.01548 69 O -0.00269 -0.01742 -0.01901 70 O 0.00713 -0.02699 0.10087 71 O -0.01257 0.01613 -0.03843 72 O -0.04853 -0.02420 -0.01783 73 Ni -0.01476 -0.00545 -0.00090 74 Ni 0.00319 -0.00238 -0.01128 75 O 0.00199 0.00664 -0.07337 76 H -0.02828 0.02991 -0.00251 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193699 0.004496 20.166679 ( 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 0.020864 -0.028962 23.322656 ( 0.0000, 0.0000, 0.0000) 9 O 3.186327 -0.005025 22.677082 ( 0.0000, 0.0000, 0.0000) 10 O 1.236564 1.550797 21.411060 ( 0.0000, 0.0000, 0.0000) 11 O 5.148703 1.548443 21.418805 ( 0.0000, 0.0000, 0.0000) 12 O -0.001229 0.029309 25.757185 ( 0.0000, 0.0000, 0.0000) 13 O 4.442498 1.533204 24.588727 ( 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 3.194321 3.109209 20.174405 ( 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 0.008049 3.073904 23.404800 ( 0.0000, 0.0000, 0.0000) 23 O 3.188452 3.065313 22.736034 ( 0.0000, 0.0000, 0.0000) 24 O 1.245826 4.644154 21.421942 ( 0.0000, 0.0000, 0.0000) 25 O 5.142591 4.645137 21.425932 ( 0.0000, 0.0000, 0.0000) 26 O -0.171568 3.142905 25.886299 ( 0.0000, 0.0000, 0.0000) 27 O 4.425403 4.766682 24.554604 ( 0.0000, 0.0000, 0.0000) 28 O 1.976828 4.734013 24.612226 ( 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 3.195003 6.207620 20.167687 ( 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 0.028897 6.234117 23.304337 ( 0.0000, 0.0000, 0.0000) 38 O 3.185305 6.220268 22.671604 ( 0.0000, 0.0000, 0.0000) 39 O 1.246458 7.770387 21.383182 ( 0.0000, 0.0000, 0.0000) 40 O 5.135786 7.766242 21.395281 ( 0.0000, 0.0000, 0.0000) 41 O 0.011061 6.274296 25.729002 ( 0.0000, 0.0000, 0.0000) 42 O 4.432842 7.798718 24.560072 ( 0.0000, 0.0000, 0.0000) 43 O 1.987138 7.802340 24.569496 ( 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 -0.005841 -0.010738 21.404397 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194762 1.547668 21.446464 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210723 0.031169 24.852836 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015794 1.472863 24.615914 ( 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 -0.004162 3.105361 21.448441 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191102 4.671585 21.452959 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207313 3.222171 24.759164 ( 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 -0.006735 6.202292 21.437879 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186382 7.767208 21.439819 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208787 6.296138 24.900227 ( 0.0000, 0.0000, 0.0000) 69 O 3.215408 6.269290 26.582361 ( 0.0000, 0.0000, 0.0000) 70 O 3.316550 3.045285 26.447507 ( 0.0000, 0.0000, 0.0000) 71 O 3.212792 -0.035664 26.541896 ( 0.0000, 0.0000, 0.0000) 72 O 1.968366 1.563503 24.647652 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010251 7.755827 24.568101 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012809 4.759099 24.587570 ( 0.0000, 0.0000, 1.1000) 75 O 0.442302 3.095546 27.177552 ( 0.0000, 0.0000, 0.0000) 76 H -0.280885 3.455475 27.738113 ( 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 12:39:58 -3.13 +inf -536.553723 3 1 +0.0000 iter: 2 12:40:53 -2.67 -2.30 -541.882538 3 1 -0.0000 iter: 3 12:41:49 -3.05 -1.74 -536.615123 3 1 +0.0000 iter: 4 12:42:45 -3.10 -2.34 -536.219878 3 1 +0.0000 iter: 5 12:43:40 -3.85 -3.16 -536.207792 3 1 +0.0000 iter: 6 12:44:35 -4.70 -3.30 -536.207966 3 1 +0.0000 iter: 7 12:45:31 -4.58 -3.43 -536.210899 2 1 +0.0000 iter: 8 12:46:26 -5.21 -3.07 -536.205736 2 1 +0.0000 iter: 9 12:47:21 -5.36 -3.47 -536.203535 2 1 +0.0000 iter: 10 12:48:17 -5.53 -3.66 -536.203222 2 1 +0.0000 iter: 11 12:49:12 -5.91 -3.78 -536.203334 2 1 +0.0000 iter: 12 12:50:07 -6.34 -3.83 -536.202947 2 1 +0.0000 iter: 13 12:51:03 -6.16 -3.75 -536.203638 2 1 +0.0000 iter: 14 12:51:58 -5.85 -3.74 -536.203041 2 1 +0.0000 iter: 15 12:52:53 -5.87 -4.00 -536.202888 2 1 +0.0000 iter: 16 12:53:49 -6.17 -4.05 -536.202727 2 1 +0.0000 Converged after 16 iterations. Dipole moment: (-55.445507, -47.424979, -0.153398) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000015) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000009) 74 Ni ( 0.000000, 0.000000, 0.000012) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.491371 Potential: -563.666502 External: +0.000000 XC: -398.018963 Entropy (-ST): -0.427449 Local: +25.205091 -------------------------- Free energy: -536.416451 Extrapolated: -536.202727 Dipole-layer corrected work functions: 5.706458, 6.171853 eV Spin contamination: 0.000036 electrons Fermi level: -5.93916 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06330 0.30765 -6.06330 0.30765 0 347 -5.99881 0.25576 -5.99881 0.25576 0 348 -5.95680 0.19577 -5.95679 0.19576 0 349 -5.91802 0.13196 -5.91802 0.13196 1 346 -6.00746 0.26558 -6.00746 0.26558 1 347 -5.97374 0.22211 -5.97374 0.22211 1 348 -5.93047 0.15222 -5.93046 0.15222 1 349 -5.89242 0.09398 -5.89241 0.09398 No gap Forces in eV/Ang: 0 O -0.00413 0.03409 -0.35629 1 O 0.00191 -0.02964 0.49450 2 O -0.46140 -0.00545 -0.68750 3 O 0.45788 -0.00613 -0.68224 4 O 0.00381 0.00132 -0.00650 5 O -0.01304 0.06767 0.25043 6 O 0.00673 0.02256 -0.05237 7 O -0.01603 0.01978 -0.06579 8 O -0.00598 0.00754 -0.00988 9 O 0.01257 0.02286 0.00555 10 O -0.00042 -0.00901 -0.00872 11 O -0.00488 -0.00744 -0.00841 12 O 0.00005 0.01383 -0.01369 13 O -0.00715 0.02855 -0.01240 14 O -0.01009 -0.01373 -0.37900 15 O -0.00084 0.00134 0.45187 16 O -0.46777 -0.00084 -0.69505 17 O 0.46798 0.00113 -0.69359 18 O -0.00032 0.00839 -0.01343 19 O -0.02068 -0.08323 0.38004 20 O -0.00841 -0.03188 -0.06369 21 O 0.00537 -0.04089 -0.07253 22 O -0.00249 0.00803 -0.05008 23 O -0.00363 0.00237 -0.02741 24 O 0.00368 0.00979 -0.01416 25 O -0.00845 0.00982 -0.01662 26 O 0.01076 -0.00092 0.01117 27 O -0.02198 -0.01286 0.00444 28 O -0.01025 0.00641 -0.00065 29 O -0.00615 -0.03525 -0.36302 30 O -0.00116 0.01344 0.52529 31 O -0.46031 0.00593 -0.68995 32 O 0.46033 0.00394 -0.68929 33 O 0.00265 0.00906 -0.00623 34 O -0.02132 -0.00937 0.48260 35 O -0.01078 0.01807 -0.02421 36 O 0.00851 0.02122 -0.03789 37 O 0.00889 -0.00340 0.01978 38 O -0.00349 -0.00114 0.03356 39 O 0.00151 -0.00731 -0.00362 40 O -0.00030 -0.00584 -0.00332 41 O 0.00356 0.01056 0.01134 42 O 0.01880 0.00169 0.00801 43 O 0.02891 0.01740 0.00114 44 O -0.00059 0.01639 1.34382 45 O -0.00415 0.00654 1.34789 46 O 0.00111 -0.00746 1.36181 47 Ru 0.00065 0.01102 1.68227 48 Ru 0.00036 -0.01827 -2.32063 49 Ru -0.00824 -0.01202 0.33560 50 Ru 0.02298 0.08001 -0.35289 51 Ru -0.00095 -0.00810 -0.00899 52 Ru 0.00028 -0.01573 -0.02450 53 Ru 0.01899 0.04282 -0.01438 54 Ru 0.00156 -0.01785 -0.02000 55 Ru 0.00006 -0.00259 1.71354 56 Ru 0.00260 0.01773 -2.31957 57 Ru -0.00255 0.03747 0.44447 58 Ru 0.02891 0.01230 -0.30596 59 Ru 0.00194 0.01086 -0.04329 60 Ru 0.00259 0.02913 -0.00421 61 Ru 0.00134 -0.01755 0.08262 62 Ru 0.00093 -0.00976 1.70303 63 Ru -0.00084 -0.00126 -2.30762 64 Ru 0.00501 -0.05026 0.30219 65 Ru 0.01698 -0.09051 -0.39587 66 Ru -0.00074 -0.00815 -0.01708 67 Ru 0.00238 0.00754 -0.00514 68 Ru 0.00878 0.00981 0.00277 69 O -0.00711 -0.00967 -0.00524 70 O -0.01073 -0.00677 -0.04957 71 O -0.00359 0.02657 0.01872 72 O 0.01270 0.00777 -0.03344 73 Ni 0.00943 0.01387 0.00026 74 Ni -0.00762 0.00836 0.00639 75 O -0.03310 0.01885 -0.02894 76 H 0.01811 0.00049 -0.05159 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193761 0.005129 20.166032 ( 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 0.020458 -0.029821 23.321663 ( 0.0000, 0.0000, 0.0000) 9 O 3.186583 -0.004311 22.677334 ( 0.0000, 0.0000, 0.0000) 10 O 1.236637 1.550098 21.410564 ( 0.0000, 0.0000, 0.0000) 11 O 5.148427 1.547794 21.418405 ( 0.0000, 0.0000, 0.0000) 12 O -0.001091 0.030020 25.756457 ( 0.0000, 0.0000, 0.0000) 13 O 4.443523 1.534190 24.588693 ( 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 3.194306 3.109999 20.174489 ( 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 0.008033 3.074102 23.400958 ( 0.0000, 0.0000, 0.0000) 23 O 3.188428 3.065458 22.734627 ( 0.0000, 0.0000, 0.0000) 24 O 1.246038 4.644598 21.421364 ( 0.0000, 0.0000, 0.0000) 25 O 5.142744 4.645635 21.425152 ( 0.0000, 0.0000, 0.0000) 26 O -0.171165 3.142943 25.885704 ( 0.0000, 0.0000, 0.0000) 27 O 4.423693 4.766380 24.554482 ( 0.0000, 0.0000, 0.0000) 28 O 1.976680 4.733850 24.611998 ( 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 3.195102 6.208332 20.166928 ( 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 0.029012 6.233333 23.303955 ( 0.0000, 0.0000, 0.0000) 38 O 3.185106 6.220868 22.673121 ( 0.0000, 0.0000, 0.0000) 39 O 1.246817 7.770242 21.382843 ( 0.0000, 0.0000, 0.0000) 40 O 5.135347 7.766206 21.395082 ( 0.0000, 0.0000, 0.0000) 41 O 0.011068 6.275220 25.730182 ( 0.0000, 0.0000, 0.0000) 42 O 4.433037 7.798991 24.560430 ( 0.0000, 0.0000, 0.0000) 43 O 1.989100 7.804422 24.569726 ( 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 -0.005873 -0.011103 21.403999 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194773 1.547405 21.446015 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211443 0.032641 24.852223 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015874 1.473092 24.614451 ( 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 -0.004126 3.105343 21.447305 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191304 4.672703 21.452601 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207096 3.221823 24.759059 ( 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 -0.006666 6.202456 21.437123 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186435 7.767344 21.439531 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208610 6.296507 24.899765 ( 0.0000, 0.0000, 0.0000) 69 O 3.215006 6.268720 26.581937 ( 0.0000, 0.0000, 0.0000) 70 O 3.316549 3.044666 26.447244 ( 0.0000, 0.0000, 0.0000) 71 O 3.212657 -0.034639 26.541841 ( 0.0000, 0.0000, 0.0000) 72 O 1.968393 1.563201 24.646561 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010429 7.756074 24.568019 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012775 4.759503 24.587539 ( 0.0000, 0.0000, 1.1000) 75 O 0.441180 3.096499 27.176876 ( 0.0000, 0.0000, 0.0000) 76 H -0.281521 3.456912 27.737404 ( 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 12:56:20 -3.52 +inf -536.726982 3 1 +0.0000 iter: 2 12:57:16 -2.69 -2.25 -544.099332 3 1 +0.0000 iter: 3 12:58:11 -2.85 -1.61 -536.253292 3 1 +0.0000 iter: 4 12:59:06 -3.63 -2.88 -536.233280 3 1 +0.0000 iter: 5 13:00:01 -4.34 -3.01 -536.213314 3 1 +0.0000 iter: 6 13:00:57 -4.80 -3.28 -536.203958 3 1 +0.0000 iter: 7 13:01:52 -4.97 -3.37 -536.206836 3 1 +0.0000 iter: 8 13:02:47 -5.54 -3.46 -536.202764 2 1 +0.0000 iter: 9 13:03:42 -5.43 -3.69 -536.202701 2 1 +0.0000 iter: 10 13:04:37 -5.65 -3.83 -536.201996 2 1 +0.0000 iter: 11 13:05:33 -6.11 -4.04 -536.201943 2 1 +0.0000 Converged after 11 iterations. Dipole moment: (-55.481644, -47.663945, -0.154871) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000023) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000016) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000010) 74 Ni ( 0.000000, 0.000000, 0.000011) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.680379 Potential: -563.828160 External: +0.000000 XC: -398.056017 Entropy (-ST): -0.427013 Local: +25.215361 -------------------------- Free energy: -536.415449 Extrapolated: -536.201943 Dipole-layer corrected work functions: 5.706004, 6.175869 eV Spin contamination: 0.000038 electrons Fermi level: -5.94094 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06415 0.30720 -6.06415 0.30720 0 347 -6.00169 0.25707 -6.00169 0.25706 0 348 -5.95768 0.19431 -5.95767 0.19430 0 349 -5.91949 0.13147 -5.91949 0.13146 1 346 -6.01031 0.26673 -6.01031 0.26673 1 347 -5.97474 0.22096 -5.97474 0.22096 1 348 -5.93299 0.15345 -5.93299 0.15345 1 349 -5.89416 0.09393 -5.89415 0.09393 No gap Forces in eV/Ang: 0 O -0.00414 0.03528 -0.35377 1 O 0.00206 -0.02850 0.49575 2 O -0.46092 -0.00525 -0.68690 3 O 0.45730 -0.00597 -0.68168 4 O 0.00730 -0.01521 0.01269 5 O -0.01269 0.06739 0.25807 6 O 0.00501 0.02247 -0.04812 7 O -0.01438 0.01994 -0.06098 8 O -0.00037 0.04284 0.03046 9 O 0.01543 0.01856 0.00269 10 O -0.00590 0.00332 -0.00452 11 O -0.00147 0.00585 -0.01085 12 O 0.00233 0.01405 -0.00976 13 O -0.05501 0.00370 -0.01790 14 O -0.00935 -0.01446 -0.37705 15 O -0.00087 0.00074 0.45270 16 O -0.46707 -0.00091 -0.69450 17 O 0.46720 0.00109 -0.69304 18 O 0.00131 -0.00575 -0.01245 19 O -0.02046 -0.08467 0.40423 20 O -0.01056 -0.03142 -0.05940 21 O 0.00744 -0.04051 -0.06773 22 O -0.01511 -0.01470 0.02591 23 O 0.00335 0.00706 -0.01371 24 O -0.00069 0.00663 -0.01482 25 O -0.02473 0.00677 -0.01315 26 O 0.01196 0.03254 0.06761 27 O -0.00091 -0.00837 -0.00271 28 O -0.00821 0.00988 -0.00820 29 O -0.00631 -0.03566 -0.36022 30 O -0.00106 0.01300 0.53003 31 O -0.45957 0.00568 -0.68970 32 O 0.45970 0.00379 -0.68903 33 O 0.00349 -0.00509 0.01540 34 O -0.02138 -0.00692 0.49591 35 O -0.01186 0.01812 -0.01938 36 O 0.00955 0.02125 -0.03267 37 O 0.01232 0.00852 0.08048 38 O -0.00062 -0.02157 0.01185 39 O -0.00831 0.00546 -0.00423 40 O 0.01257 0.00181 -0.00373 41 O 0.00412 0.01284 -0.03306 42 O 0.02398 -0.02260 0.01001 43 O -0.03568 -0.04588 -0.00543 44 O -0.00060 0.01605 1.34714 45 O -0.00397 0.00609 1.35094 46 O 0.00113 -0.00741 1.36411 47 Ru 0.00062 0.01083 1.67806 48 Ru 0.00041 -0.01765 -2.30892 49 Ru -0.00843 -0.01103 0.34208 50 Ru 0.02293 0.07881 -0.34813 51 Ru -0.00152 -0.00425 -0.00990 52 Ru -0.00206 0.00915 -0.01882 53 Ru 0.00173 -0.01751 -0.00271 54 Ru 0.00464 -0.04107 0.00616 55 Ru -0.00003 -0.00276 1.70990 56 Ru 0.00270 0.01727 -2.30780 57 Ru -0.00280 0.04042 0.45175 58 Ru 0.02888 0.01291 -0.30188 59 Ru 0.00353 0.01366 -0.02360 60 Ru -0.00117 -0.01386 0.01332 61 Ru 0.00887 0.01276 0.09816 62 Ru 0.00095 -0.00927 1.69884 63 Ru -0.00104 -0.00157 -2.29754 64 Ru 0.00496 -0.04868 0.30695 65 Ru 0.01715 -0.09072 -0.39144 66 Ru 0.00073 -0.01665 -0.00133 67 Ru 0.00060 0.01969 0.00500 68 Ru 0.01908 0.01637 0.02130 69 O -0.00783 -0.00355 -0.00657 70 O -0.01388 0.01006 -0.08842 71 O -0.00718 0.01844 0.04095 72 O 0.05443 0.02294 -0.04904 73 Ni 0.01493 0.00614 0.00611 74 Ni -0.01299 0.01402 -0.00214 75 O -0.06922 0.05549 -0.09769 76 H 0.00286 0.01762 -0.06030 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193951 0.004995 20.165719 ( 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 0.020106 -0.029458 23.321337 ( 0.0000, 0.0000, 0.0000) 9 O 3.187057 -0.003472 22.677469 ( 0.0000, 0.0000, 0.0000) 10 O 1.236481 1.549928 21.410236 ( 0.0000, 0.0000, 0.0000) 11 O 5.148297 1.547699 21.417933 ( 0.0000, 0.0000, 0.0000) 12 O -0.000958 0.030924 25.755759 ( 0.0000, 0.0000, 0.0000) 13 O 4.442814 1.534762 24.588055 ( 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 3.194369 3.110525 20.174716 ( 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 0.007691 3.074348 23.399148 ( 0.0000, 0.0000, 0.0000) 23 O 3.188692 3.065731 22.733870 ( 0.0000, 0.0000, 0.0000) 24 O 1.246241 4.644870 21.420742 ( 0.0000, 0.0000, 0.0000) 25 O 5.142399 4.645977 21.424442 ( 0.0000, 0.0000, 0.0000) 26 O -0.170819 3.143981 25.885237 ( 0.0000, 0.0000, 0.0000) 27 O 4.422674 4.766434 24.553898 ( 0.0000, 0.0000, 0.0000) 28 O 1.976765 4.734346 24.611323 ( 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 3.195286 6.209053 20.166636 ( 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 0.029222 6.233393 23.305054 ( 0.0000, 0.0000, 0.0000) 38 O 3.185015 6.221077 22.674116 ( 0.0000, 0.0000, 0.0000) 39 O 1.246653 7.770280 21.382464 ( 0.0000, 0.0000, 0.0000) 40 O 5.135553 7.766254 21.394813 ( 0.0000, 0.0000, 0.0000) 41 O 0.011150 6.276384 25.729760 ( 0.0000, 0.0000, 0.0000) 42 O 4.433216 7.798837 24.560741 ( 0.0000, 0.0000, 0.0000) 43 O 1.989563 7.804566 24.569871 ( 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 -0.005861 -0.011404 21.403485 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194753 1.547074 21.445316 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212019 0.034626 24.851643 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016112 1.473118 24.612261 ( 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 -0.004055 3.105532 21.445485 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191542 4.674326 21.452435 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207049 3.222003 24.759537 ( 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 -0.006518 6.202287 21.436435 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186502 7.767690 21.439566 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208440 6.297242 24.899699 ( 0.0000, 0.0000, 0.0000) 69 O 3.214499 6.268087 26.581297 ( 0.0000, 0.0000, 0.0000) 70 O 3.316337 3.044752 26.445805 ( 0.0000, 0.0000, 0.0000) 71 O 3.212316 -0.033217 26.542620 ( 0.0000, 0.0000, 0.0000) 72 O 1.970041 1.563910 24.644354 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010931 7.756880 24.567965 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012645 4.760537 24.587596 ( 0.0000, 0.0000, 1.1000) 75 O 0.437697 3.098669 27.175776 ( 0.0000, 0.0000, 0.0000) 76 H -0.283272 3.460319 27.735710 ( 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 13:08:04 -3.40 +inf -536.782641 3 1 +0.0000 iter: 2 13:09:00 -2.51 -2.20 -544.945420 4 1 +0.0000 iter: 3 13:09:55 -2.88 -1.66 -536.764566 4 1 +0.0000 iter: 4 13:10:50 -2.96 -2.28 -536.233830 3 1 +0.0000 iter: 5 13:11:46 -3.58 -3.00 -536.207795 3 1 +0.0000 iter: 6 13:12:41 -4.45 -3.25 -536.206545 3 1 +0.0000 iter: 7 13:13:36 -4.67 -3.51 -536.202544 2 1 +0.0000 iter: 8 13:14:32 -5.37 -3.48 -536.202436 2 1 +0.0000 iter: 9 13:15:27 -5.56 -3.82 -536.201897 2 1 +0.0000 iter: 10 13:16:22 -5.88 -3.70 -536.201889 2 1 +0.0000 iter: 11 13:17:18 -6.13 -4.03 -536.201963 2 1 +0.0000 Converged after 11 iterations. Dipole moment: (-55.567673, -48.035500, -0.154998) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000032) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000017) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000010) 74 Ni ( 0.000000, 0.000000, 0.000012) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.942389 Potential: -564.028247 External: +0.000000 XC: -398.118637 Entropy (-ST): -0.426972 Local: +25.216019 -------------------------- Free energy: -536.415449 Extrapolated: -536.201963 Dipole-layer corrected work functions: 5.704632, 6.174884 eV Spin contamination: 0.000041 electrons Fermi level: -5.93976 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06293 0.30718 -6.06293 0.30718 0 347 -6.00087 0.25749 -6.00087 0.25748 0 348 -5.95666 0.19457 -5.95665 0.19456 0 349 -5.91821 0.13130 -5.91821 0.13130 1 346 -6.00945 0.26707 -6.00945 0.26707 1 347 -5.97303 0.22016 -5.97303 0.22016 1 348 -5.93170 0.15326 -5.93169 0.15326 1 349 -5.89313 0.09414 -5.89313 0.09414 No gap Forces in eV/Ang: 0 O -0.00414 0.03469 -0.35605 1 O 0.00187 -0.02747 0.48978 2 O -0.46405 -0.00516 -0.68842 3 O 0.46051 -0.00593 -0.68324 4 O 0.00885 -0.04131 0.02701 5 O -0.01309 0.06478 0.25168 6 O 0.00532 0.02359 -0.05153 7 O -0.01446 0.02099 -0.06434 8 O 0.00701 0.09536 0.06359 9 O 0.01613 -0.00092 -0.00629 10 O -0.01018 0.02385 -0.00688 11 O 0.00539 0.02620 -0.01719 12 O 0.00385 0.00035 -0.01109 13 O -0.10428 -0.02141 -0.01836 14 O -0.00994 -0.01469 -0.37984 15 O -0.00094 0.00020 0.44313 16 O -0.47026 -0.00086 -0.69610 17 O 0.47046 0.00109 -0.69463 18 O 0.00294 -0.02925 -0.01218 19 O -0.02019 -0.08472 0.40315 20 O -0.01003 -0.03134 -0.06306 21 O 0.00678 -0.04037 -0.07125 22 O -0.02343 -0.03936 0.13084 23 O 0.00905 0.01336 -0.00064 24 O -0.00926 0.00511 -0.01657 25 O -0.03299 0.00368 -0.01083 26 O -0.00538 0.08488 0.12269 27 O 0.06744 -0.00359 -0.00777 28 O -0.01492 0.02593 -0.01081 29 O -0.00625 -0.03587 -0.36305 30 O -0.00114 0.01230 0.52482 31 O -0.46316 0.00562 -0.69084 32 O 0.46326 0.00366 -0.69016 33 O 0.00323 -0.01017 0.03197 34 O -0.02180 -0.00801 0.48738 35 O -0.01031 0.01891 -0.02407 36 O 0.00815 0.02192 -0.03703 37 O 0.01149 0.02703 0.10460 38 O 0.00513 -0.03909 -0.03714 39 O -0.02339 0.01140 -0.00335 40 O 0.03379 0.00391 -0.00549 41 O 0.00372 -0.00000 -0.07030 42 O 0.02550 -0.02831 -0.00223 43 O -0.13203 -0.12727 -0.01529 44 O -0.00061 0.01627 1.36891 45 O -0.00410 0.00598 1.37305 46 O 0.00103 -0.00774 1.38640 47 Ru 0.00069 0.01042 1.67799 48 Ru 0.00045 -0.01786 -2.31135 49 Ru -0.00788 -0.01465 0.33227 50 Ru 0.02213 0.07633 -0.35933 51 Ru -0.00458 0.00283 -0.00805 52 Ru -0.00026 0.03241 0.00375 53 Ru 0.01972 -0.03179 0.03337 54 Ru 0.00523 -0.01225 0.02376 55 Ru 0.00003 -0.00254 1.70848 56 Ru 0.00270 0.01764 -2.31075 57 Ru -0.00222 0.04110 0.45023 58 Ru 0.02896 0.01571 -0.31527 59 Ru -0.00179 0.00417 -0.01146 60 Ru -0.00132 -0.04014 0.02489 61 Ru -0.00538 0.00380 0.01688 62 Ru 0.00090 -0.00905 1.69842 63 Ru -0.00108 -0.00170 -2.30112 64 Ru 0.00545 -0.04604 0.29700 65 Ru 0.01712 -0.09010 -0.40000 66 Ru -0.00193 0.00324 0.01413 67 Ru 0.00238 0.01558 0.00267 68 Ru 0.01056 0.01262 0.00011 69 O -0.01046 -0.00656 0.00047 70 O -0.01997 0.01035 -0.06069 71 O -0.01033 0.02623 0.00750 72 O 0.07565 0.05043 -0.06401 73 Ni 0.01373 -0.01736 0.00450 74 Ni -0.01600 0.00571 -0.00768 75 O -0.03258 0.07077 -0.19586 76 H -0.04455 0.05203 -0.05084 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO O Ni ORu O O Ni O O O O Ru ORu OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.195801 0.002280 20.163590 ( 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 0.017185 -0.023733 23.319615 ( 0.0000, 0.0000, 0.0000) 9 O 3.191419 0.003723 22.678294 ( 0.0000, 0.0000, 0.0000) 10 O 1.234660 1.549541 21.407537 ( 0.0000, 0.0000, 0.0000) 11 O 5.147584 1.548022 21.413718 ( 0.0000, 0.0000, 0.0000) 12 O 0.000271 0.038223 25.749940 ( 0.0000, 0.0000, 0.0000) 13 O 4.433401 1.538870 24.581454 ( 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 3.195031 3.114339 20.176671 ( 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 0.004305 3.076211 23.388260 ( 0.0000, 0.0000, 0.0000) 23 O 3.191440 3.068280 22.728649 ( 0.0000, 0.0000, 0.0000) 24 O 1.247769 4.646967 21.415362 ( 0.0000, 0.0000, 0.0000) 25 O 5.138696 4.648610 21.418590 ( 0.0000, 0.0000, 0.0000) 26 O -0.167956 3.155314 25.882009 ( 0.0000, 0.0000, 0.0000) 27 O 4.416254 4.767266 24.548145 ( 0.0000, 0.0000, 0.0000) 28 O 1.977493 4.740014 24.605075 ( 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 3.197036 6.215408 20.164924 ( 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 0.030998 6.235491 23.316661 ( 0.0000, 0.0000, 0.0000) 38 O 3.184508 6.221941 22.681252 ( 0.0000, 0.0000, 0.0000) 39 O 1.244114 7.770748 21.378975 ( 0.0000, 0.0000, 0.0000) 40 O 5.138733 7.766704 21.392249 ( 0.0000, 0.0000, 0.0000) 41 O 0.011874 6.286000 25.723502 ( 0.0000, 0.0000, 0.0000) 42 O 4.434802 7.797024 24.563099 ( 0.0000, 0.0000, 0.0000) 43 O 1.990031 7.801454 24.570787 ( 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 -0.005855 -0.013754 21.398900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194557 1.544270 21.439060 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217752 0.052953 24.847168 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018677 1.473082 24.592620 ( 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 -0.003536 3.107329 21.428340 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193821 4.689347 21.451383 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206544 3.223448 24.763963 ( 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 -0.005248 6.200738 21.430760 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187155 7.770934 21.439855 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206455 6.303515 24.899137 ( 0.0000, 0.0000, 0.0000) 69 O 3.209737 6.262320 26.575927 ( 0.0000, 0.0000, 0.0000) 70 O 3.313778 3.046098 26.432234 ( 0.0000, 0.0000, 0.0000) 71 O 3.208818 -0.019999 26.549564 ( 0.0000, 0.0000, 0.0000) 72 O 1.986669 1.571849 24.623218 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.015618 7.764040 24.567663 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011163 4.769974 24.588505 ( 0.0000, 0.0000, 1.1000) 75 O 0.405371 3.119425 27.164633 ( 0.0000, 0.0000, 0.0000) 76 H -0.300408 3.492465 27.719298 ( 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 13:19:50 -1.72 +inf -537.588638 4 1 +0.0000 iter: 2 13:20:46 -2.00 -2.07 -552.259711 4 1 +0.0000 iter: 3 13:21:41 -2.17 -1.49 -538.487342 3 1 +0.0000 iter: 4 13:22:37 -3.05 -1.97 -536.556291 3 1 +0.0000 iter: 5 13:23:33 -3.77 -2.47 -536.396189 3 1 +0.0000 iter: 6 13:24:28 -3.30 -2.55 -536.527818 4 1 +0.0000 iter: 7 13:25:24 -3.78 -2.28 -536.194022 3 1 +0.0000 iter: 8 13:26:20 -4.07 -2.90 -536.187726 3 1 +0.0000 iter: 9 13:27:15 -4.28 -2.79 -536.176253 3 1 +0.0000 iter: 10 13:28:11 -4.31 -2.88 -536.166746 2 1 +0.0000 iter: 11 13:29:07 -4.86 -3.12 -536.166533 2 1 +0.0001 iter: 12 13:30:02 -4.65 -3.03 -536.164012 2 1 +0.0000 iter: 13 13:30:58 -4.67 -3.18 -536.162102 3 1 +0.0000 iter: 14 13:31:53 -4.53 -3.23 -536.162793 3 1 +0.0000 iter: 15 13:32:49 -4.86 -3.22 -536.159691 3 1 +0.0000 iter: 16 13:33:45 -4.80 -3.25 -536.160012 2 1 +0.0000 iter: 17 13:34:40 -4.90 -3.38 -536.159610 3 1 +0.0000 iter: 18 13:35:36 -4.86 -3.47 -536.159578 2 1 +0.0000 iter: 19 13:36:32 -5.07 -3.49 -536.164375 2 1 +0.0000 iter: 20 13:37:27 -5.13 -3.08 -536.159425 3 1 +0.0000 iter: 21 13:38:23 -5.49 -3.55 -536.158892 2 1 +0.0000 iter: 22 13:39:19 -5.30 -3.63 -536.158660 2 1 +0.0000 iter: 23 13:40:14 -5.33 -3.68 -536.158198 2 1 +0.0000 iter: 24 13:41:10 -5.85 -3.43 -536.158414 2 1 +0.0000 iter: 25 13:42:05 -6.13 -3.74 -536.158059 2 1 +0.0000 iter: 26 13:43:01 -5.72 -3.84 -536.157892 2 1 +0.0000 iter: 27 13:43:57 -5.78 -3.89 -536.157540 2 1 +0.0000 iter: 28 13:44:52 -6.22 -3.72 -536.158588 2 1 +0.0000 iter: 29 13:45:48 -5.79 -3.72 -536.157634 2 1 +0.0000 iter: 30 13:46:44 -5.75 -4.02 -536.157579 2 1 +0.0000 iter: 31 13:47:39 -5.82 -4.05 -536.157402 2 1 +0.0000 iter: 32 13:48:35 -6.16 -3.93 -536.159166 2 1 +0.0000 iter: 33 13:49:31 -5.83 -3.66 -536.157572 2 1 +0.0000 iter: 34 13:50:26 -6.02 -4.28 -536.157563 2 1 +0.0000 Converged after 34 iterations. Dipole moment: (-56.379072, -51.445213, -0.144601) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000013) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) 74 Ni ( 0.000000, 0.000000, 0.000007) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +403.812780 Potential: -566.098179 External: +0.000000 XC: -398.821119 Entropy (-ST): -0.428177 Local: +25.163044 -------------------------- Free energy: -536.371651 Extrapolated: -536.157563 Dipole-layer corrected work functions: 5.705665, 6.144371 eV Spin contamination: 0.000028 electrons Fermi level: -5.92502 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.04843 0.30730 -6.04843 0.30730 0 347 -5.98558 0.25684 -5.98558 0.25684 0 348 -5.94146 0.19383 -5.94146 0.19383 0 349 -5.90279 0.13022 -5.90279 0.13022 1 346 -5.99418 0.26650 -5.99418 0.26650 1 347 -5.95405 0.21374 -5.95405 0.21374 1 348 -5.91730 0.15384 -5.91730 0.15383 1 349 -5.88023 0.09664 -5.88023 0.09664 No gap Forces in eV/Ang: 0 O -0.00379 0.03000 -0.35346 1 O 0.00138 -0.02154 0.49771 2 O -0.46001 -0.00480 -0.68825 3 O 0.45571 -0.00614 -0.68393 4 O -0.00862 -0.00777 0.02198 5 O -0.01316 0.05162 0.20107 6 O 0.00184 0.02804 -0.04278 7 O -0.00916 0.02601 -0.05218 8 O 0.05603 -0.10246 -0.07467 9 O -0.01813 -0.15156 -0.02221 10 O 0.04346 0.02691 -0.02816 11 O 0.03254 0.01977 -0.02709 12 O 0.01668 -0.01209 -0.07549 13 O 0.31183 0.06784 -0.01758 14 O -0.00950 -0.01631 -0.37983 15 O -0.00211 -0.00331 0.43729 16 O -0.46613 -0.00058 -0.69622 17 O 0.46642 0.00143 -0.69500 18 O 0.00489 -0.01014 -0.00571 19 O -0.01675 -0.08543 0.25759 20 O -0.00956 -0.03223 -0.05551 21 O 0.00631 -0.04108 -0.06281 22 O 0.00562 -0.03796 0.15365 23 O -0.00124 0.03786 -0.05137 24 O 0.00127 -0.00381 -0.00512 25 O 0.07485 -0.01094 -0.00001 26 O -0.31034 0.02991 -0.43488 27 O 0.17114 0.03468 0.05107 28 O -0.05691 -0.06459 0.07048 29 O -0.00668 -0.03714 -0.36185 30 O -0.00198 0.00715 0.54215 31 O -0.45858 0.00498 -0.69167 32 O 0.45859 0.00338 -0.69180 33 O -0.01314 0.00589 -0.00486 34 O -0.02147 -0.01861 0.44586 35 O -0.00106 0.02207 -0.02680 36 O 0.00022 0.02454 -0.03762 37 O -0.01009 0.06316 -0.29597 38 O 0.03422 0.05493 -0.15799 39 O 0.06614 -0.01707 0.02436 40 O -0.03235 -0.03309 -0.00666 41 O 0.01544 -0.09575 0.11632 42 O -0.01289 0.17175 0.01051 43 O -0.03936 0.13758 -0.00509 44 O 0.00025 0.01706 1.34008 45 O -0.00466 0.00580 1.34435 46 O 0.00127 -0.00880 1.35688 47 Ru 0.00045 0.01004 1.67645 48 Ru 0.00191 -0.01787 -2.31477 49 Ru -0.00402 -0.03462 0.29723 50 Ru 0.01785 0.05909 -0.39051 51 Ru -0.02735 0.11841 0.03616 52 Ru 0.00277 0.23387 0.12459 53 Ru -0.06042 -0.41943 0.44857 54 Ru 0.02409 0.21535 0.23613 55 Ru 0.00007 -0.00143 1.70761 56 Ru 0.00324 0.01889 -2.31911 57 Ru 0.00088 0.05110 0.47268 58 Ru 0.02779 0.03787 -0.34340 59 Ru -0.04400 -0.02675 0.18878 60 Ru -0.04213 -0.33921 0.09316 61 Ru -0.05249 0.24693 -0.82516 62 Ru 0.00087 -0.00920 1.69618 63 Ru -0.00145 -0.00219 -2.31837 64 Ru 0.01013 -0.02859 0.26570 65 Ru 0.01638 -0.08126 -0.40307 66 Ru -0.01618 0.06217 0.20187 67 Ru 0.01537 0.00501 0.05336 68 Ru 0.00195 -0.02879 -0.18173 69 O 0.01947 -0.02311 0.22826 70 O 0.03132 -0.06582 0.73531 71 O -0.00468 0.01348 -0.46252 72 O -0.38457 0.00096 0.05372 73 Ni -0.05394 -0.10389 -0.02775 74 Ni -0.01605 -0.11703 -0.04980 75 O 0.69746 -0.21586 0.20620 76 H -0.40918 0.19412 0.18261 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu OO OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.194317 0.004497 20.165548 ( 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 0.019802 -0.028266 23.321072 ( 0.0000, 0.0000, 0.0000) 9 O 3.187826 -0.002275 22.677657 ( 0.0000, 0.0000, 0.0000) 10 O 1.236235 1.549936 21.409791 ( 0.0000, 0.0000, 0.0000) 11 O 5.148276 1.547826 21.417225 ( 0.0000, 0.0000, 0.0000) 12 O -0.000645 0.031809 25.754752 ( 0.0000, 0.0000, 0.0000) 13 O 4.441353 1.535895 24.586838 ( 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 3.194482 3.111068 20.174673 ( 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 0.007003 3.074436 23.398128 ( 0.0000, 0.0000, 0.0000) 23 O 3.189129 3.066109 22.732825 ( 0.0000, 0.0000, 0.0000) 24 O 1.246417 4.645308 21.419780 ( 0.0000, 0.0000, 0.0000) 25 O 5.141655 4.646461 21.423457 ( 0.0000, 0.0000, 0.0000) 26 O -0.170703 3.146465 25.884488 ( 0.0000, 0.0000, 0.0000) 27 O 4.422307 4.766405 24.553207 ( 0.0000, 0.0000, 0.0000) 28 O 1.976373 4.735262 24.610578 ( 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 3.195578 6.209896 20.166539 ( 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 0.029599 6.234148 23.307059 ( 0.0000, 0.0000, 0.0000) 38 O 3.184969 6.220949 22.675342 ( 0.0000, 0.0000, 0.0000) 39 O 1.246231 7.770319 21.381869 ( 0.0000, 0.0000, 0.0000) 40 O 5.136244 7.766282 21.394338 ( 0.0000, 0.0000, 0.0000) 41 O 0.011331 6.277815 25.728751 ( 0.0000, 0.0000, 0.0000) 42 O 4.434007 7.798937 24.561514 ( 0.0000, 0.0000, 0.0000) 43 O 1.989243 7.804064 24.570127 ( 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 -0.005944 -0.011619 21.402775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194709 1.547197 21.444322 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212735 0.036578 24.851581 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016633 1.473348 24.609699 ( 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 -0.004000 3.106020 21.443034 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191819 4.675825 21.452563 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207137 3.222677 24.760116 ( 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 -0.006339 6.202016 21.435882 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186641 7.768507 21.439527 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208357 6.298486 24.899442 ( 0.0000, 0.0000, 0.0000) 69 O 3.213649 6.267195 26.581067 ( 0.0000, 0.0000, 0.0000) 70 O 3.315777 3.044865 26.444003 ( 0.0000, 0.0000, 0.0000) 71 O 3.211573 -0.030968 26.543493 ( 0.0000, 0.0000, 0.0000) 72 O 1.972114 1.565475 24.640597 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011693 7.757901 24.568054 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012058 4.761853 24.587610 ( 0.0000, 0.0000, 1.1000) 75 O 0.433077 3.102015 27.173756 ( 0.0000, 0.0000, 0.0000) 76 H -0.286640 3.465825 27.732695 ( 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 13:53:00 -1.82 +inf -537.671323 4 1 +0.0000 iter: 2 13:53:57 -1.97 -2.01 -555.425995 3 1 +0.0000 iter: 3 13:54:54 -2.30 -1.50 -536.486906 4 1 +0.0000 iter: 4 13:55:51 -2.78 -2.48 -536.274668 3 1 +0.0000 iter: 5 13:56:47 -3.40 -2.76 -536.245793 3 1 +0.0000 iter: 6 13:57:44 -4.08 -2.88 -536.235046 3 1 +0.0000 iter: 7 13:58:41 -3.81 -2.98 -536.295873 2 1 +0.0000 iter: 8 13:59:38 -4.21 -2.58 -536.227085 3 1 +0.0000 iter: 9 14:00:35 -4.42 -2.93 -536.211065 3 1 +0.0000 iter: 10 14:01:31 -4.56 -3.17 -536.209787 2 1 +0.0000 iter: 11 14:02:28 -4.54 -3.15 -536.205743 3 1 +0.0000 iter: 12 14:03:25 -4.68 -3.16 -536.207552 3 1 +0.0000 iter: 13 14:04:22 -4.89 -3.19 -536.203912 2 1 +0.0000 iter: 14 14:05:19 -4.84 -3.35 -536.203258 3 1 +0.0000 iter: 15 14:06:16 -4.68 -3.43 -536.202601 2 1 +0.0000 iter: 16 14:07:12 -5.50 -3.39 -536.206587 2 1 +0.0000 iter: 17 14:08:09 -5.14 -3.25 -536.202344 2 1 +0.0000 iter: 18 14:09:06 -4.82 -3.44 -536.201969 2 1 +0.0000 iter: 19 14:10:03 -4.96 -3.47 -536.201742 2 1 +0.0000 iter: 20 14:11:00 -5.02 -3.51 -536.209846 2 1 +0.0000 iter: 21 14:11:57 -5.08 -3.17 -536.201197 2 1 +0.0000 iter: 22 14:12:53 -5.65 -3.71 -536.201245 2 1 +0.0000 iter: 23 14:13:50 -5.87 -3.89 -536.201230 2 1 +0.0000 iter: 24 14:14:47 -6.03 -3.98 -536.201653 2 1 +0.0000 iter: 25 14:15:44 -6.47 -3.89 -536.201075 2 1 +0.0000 iter: 26 14:16:41 -6.42 -3.87 -536.201372 2 1 +0.0000 iter: 27 14:17:38 -6.27 -4.07 -536.201381 2 1 +0.0000 Converged after 27 iterations. Dipole moment: (-55.682803, -48.556064, -0.152233) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) 74 Ni ( 0.000000, 0.000000, 0.000008) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.906210 Potential: -563.916324 External: +0.000000 XC: -398.169970 Entropy (-ST): -0.427123 Local: +25.192265 -------------------------- Free energy: -536.414943 Extrapolated: -536.201381 Dipole-layer corrected work functions: 5.705008, 6.166871 eV Spin contamination: 0.000029 electrons Fermi level: -5.93594 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05909 0.30717 -6.05909 0.30717 0 347 -5.99669 0.25706 -5.99669 0.25706 0 348 -5.95274 0.19441 -5.95274 0.19441 0 349 -5.91462 0.13167 -5.91462 0.13167 1 346 -6.00532 0.26673 -6.00532 0.26673 1 347 -5.96867 0.21935 -5.96867 0.21935 1 348 -5.92793 0.15334 -5.92793 0.15334 1 349 -5.88963 0.09456 -5.88963 0.09456 No gap Forces in eV/Ang: 0 O -0.00418 0.03443 -0.35414 1 O 0.00167 -0.02759 0.49533 2 O -0.46063 -0.00517 -0.68569 3 O 0.45695 -0.00595 -0.68062 4 O 0.00170 -0.02584 0.02539 5 O -0.01267 0.06407 0.23833 6 O 0.00511 0.02394 -0.04859 7 O -0.01403 0.02138 -0.06045 8 O 0.01881 0.02163 0.02769 9 O -0.00174 -0.04245 -0.01672 10 O 0.00282 0.02497 0.00189 11 O 0.01434 0.02381 -0.00163 12 O -0.00127 -0.00370 -0.00591 13 O -0.00684 -0.01431 -0.00363 14 O -0.00995 -0.01501 -0.37893 15 O -0.00114 -0.00011 0.44687 16 O -0.46680 -0.00085 -0.69350 17 O 0.46700 0.00111 -0.69211 18 O 0.00132 -0.02556 -0.00258 19 O -0.01931 -0.08375 0.36037 20 O -0.00891 -0.03130 -0.06079 21 O 0.00565 -0.04034 -0.06896 22 O -0.01163 -0.01083 0.15411 23 O -0.00049 0.01372 0.01367 24 O -0.00380 -0.01224 0.00553 25 O 0.00488 -0.01676 0.01387 26 O -0.05172 0.00235 -0.02144 27 O 0.08683 0.01093 0.00660 28 O 0.00256 0.00171 0.00523 29 O -0.00618 -0.03601 -0.36109 30 O -0.00134 0.01200 0.53153 31 O -0.45967 0.00556 -0.68840 32 O 0.45972 0.00367 -0.68793 33 O -0.00368 -0.01518 0.02181 34 O -0.02078 -0.00964 0.47182 35 O -0.00816 0.01940 -0.02350 36 O 0.00609 0.02231 -0.03611 37 O -0.00244 0.03028 -0.03374 38 O 0.01166 -0.01358 -0.06988 39 O 0.00118 0.00316 0.01171 40 O 0.01036 -0.00845 0.00277 41 O -0.00030 -0.03290 -0.01763 42 O -0.00991 0.02388 -0.00862 43 O -0.08039 -0.04270 -0.01503 44 O -0.00031 0.01583 1.34755 45 O -0.00422 0.00614 1.35189 46 O 0.00121 -0.00734 1.36481 47 Ru 0.00065 0.01057 1.68341 48 Ru 0.00070 -0.01640 -2.30913 49 Ru -0.00667 -0.01643 0.33014 50 Ru 0.02200 0.07404 -0.36191 51 Ru -0.00411 0.00924 -0.01096 52 Ru 0.00295 0.03422 0.01412 53 Ru 0.01580 -0.00429 0.05221 54 Ru 0.00041 0.00728 -0.00512 55 Ru 0.00007 -0.00245 1.71483 56 Ru 0.00267 0.01612 -2.30918 57 Ru -0.00167 0.04250 0.45040 58 Ru 0.02861 0.01984 -0.31452 59 Ru -0.00719 -0.00531 -0.00928 60 Ru -0.00224 -0.03363 0.02553 61 Ru -0.01612 0.02524 -0.08073 62 Ru 0.00086 -0.00920 1.70396 63 Ru -0.00110 -0.00127 -2.30083 64 Ru 0.00657 -0.04455 0.29682 65 Ru 0.01705 -0.08913 -0.39731 66 Ru -0.00166 0.00404 0.01085 67 Ru 0.00567 0.01103 0.01222 68 Ru -0.00300 -0.00097 -0.01416 69 O 0.00598 0.00557 0.02047 70 O 0.00060 -0.00248 0.08385 71 O -0.00254 -0.00191 -0.07359 72 O -0.05294 0.01678 -0.01448 73 Ni 0.00417 -0.01779 -0.00213 74 Ni -0.00655 -0.00843 -0.00282 75 O 0.10819 -0.00125 -0.02176 76 H -0.06402 0.00635 -0.00799 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.194102 0.004491 20.166283 ( 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 0.020507 -0.028579 23.321699 ( 0.0000, 0.0000, 0.0000) 9 O 3.187311 -0.003570 22.677507 ( 0.0000, 0.0000, 0.0000) 10 O 1.236545 1.550398 21.410500 ( 0.0000, 0.0000, 0.0000) 11 O 5.148544 1.548154 21.418018 ( 0.0000, 0.0000, 0.0000) 12 O -0.000995 0.031021 25.755824 ( 0.0000, 0.0000, 0.0000) 13 O 4.441923 1.535214 24.587396 ( 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 3.194417 3.110106 20.174228 ( 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 0.007259 3.074461 23.401840 ( 0.0000, 0.0000, 0.0000) 23 O 3.188689 3.065741 22.734283 ( 0.0000, 0.0000, 0.0000) 24 O 1.246187 4.644776 21.420723 ( 0.0000, 0.0000, 0.0000) 25 O 5.142042 4.645828 21.424598 ( 0.0000, 0.0000, 0.0000) 26 O -0.171423 3.144404 25.885138 ( 0.0000, 0.0000, 0.0000) 27 O 4.423998 4.766571 24.554033 ( 0.0000, 0.0000, 0.0000) 28 O 1.976763 4.734636 24.611379 ( 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 3.195258 6.208508 20.167283 ( 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 0.029494 6.234530 23.305383 ( 0.0000, 0.0000, 0.0000) 38 O 3.185165 6.220498 22.673818 ( 0.0000, 0.0000, 0.0000) 39 O 1.246538 7.770310 21.382679 ( 0.0000, 0.0000, 0.0000) 40 O 5.136012 7.766082 21.394821 ( 0.0000, 0.0000, 0.0000) 41 O 0.011371 6.276252 25.729082 ( 0.0000, 0.0000, 0.0000) 42 O 4.433582 7.799347 24.561117 ( 0.0000, 0.0000, 0.0000) 43 O 1.988673 7.804033 24.569948 ( 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 -0.005884 -0.011335 21.403198 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194803 1.547495 21.445022 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211893 0.034881 24.852176 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016128 1.472942 24.611992 ( 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 -0.004102 3.105920 21.444949 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191470 4.673737 21.452883 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207212 3.222810 24.760368 ( 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 -0.006514 6.201967 21.436453 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186646 7.768228 21.439641 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208868 6.297871 24.899932 ( 0.0000, 0.0000, 0.0000) 69 O 3.214611 6.268428 26.581935 ( 0.0000, 0.0000, 0.0000) 70 O 3.316222 3.045286 26.445817 ( 0.0000, 0.0000, 0.0000) 71 O 3.212226 -0.033131 26.542933 ( 0.0000, 0.0000, 0.0000) 72 O 1.969504 1.564753 24.643447 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011318 7.757364 24.568166 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012289 4.760869 24.587720 ( 0.0000, 0.0000, 1.1000) 75 O 0.437726 3.098891 27.175564 ( 0.0000, 0.0000, 0.0000) 76 H -0.284194 3.460846 27.734284 ( 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 14:20:09 -3.25 +inf -537.090710 3 1 +0.0000 iter: 2 14:21:05 -2.29 -2.10 -550.884953 3 1 +0.0000 iter: 3 14:22:00 -2.66 -1.56 -536.878451 4 1 +0.0000 iter: 4 14:22:55 -2.91 -2.25 -536.261571 3 1 +0.0000 iter: 5 14:23:51 -3.33 -2.87 -536.216474 3 1 +0.0000 iter: 6 14:24:46 -4.34 -2.99 -536.209128 3 1 +0.0000 iter: 7 14:25:41 -4.57 -3.43 -536.203237 2 1 +0.0000 iter: 8 14:26:37 -5.18 -3.47 -536.202980 3 1 +0.0000 iter: 9 14:27:32 -5.54 -3.80 -536.202904 2 1 +0.0000 iter: 10 14:28:27 -5.97 -3.84 -536.203572 2 1 +0.0000 iter: 11 14:29:23 -6.53 -3.77 -536.203235 2 1 +0.0000 iter: 12 14:30:18 -6.54 -3.87 -536.203420 2 1 +0.0000 iter: 13 14:31:13 -6.27 -3.85 -536.203113 2 1 +0.0000 iter: 14 14:32:08 -6.19 -3.99 -536.203091 2 1 +0.0000 iter: 15 14:33:04 -6.13 -4.03 -536.202543 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-55.567310, -48.097521, -0.151408) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000013) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000014) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) 74 Ni ( 0.000000, 0.000000, 0.000009) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.824449 Potential: -563.927555 External: +0.000000 XC: -398.098943 Entropy (-ST): -0.428150 Local: +25.213581 -------------------------- Free energy: -536.416617 Extrapolated: -536.202543 Dipole-layer corrected work functions: 5.708443, 6.167802 eV Spin contamination: 0.000033 electrons Fermi level: -5.93812 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06241 0.30771 -6.06241 0.30771 0 347 -5.99642 0.25414 -5.99642 0.25414 0 348 -5.95746 0.19851 -5.95746 0.19850 0 349 -5.91792 0.13345 -5.91792 0.13345 1 346 -6.00516 0.26420 -6.00516 0.26420 1 347 -5.97241 0.22167 -5.97241 0.22167 1 348 -5.92841 0.15052 -5.92841 0.15052 1 349 -5.89190 0.09468 -5.89190 0.09468 No gap Forces in eV/Ang: 0 O -0.00401 0.03523 -0.35870 1 O 0.00178 -0.02842 0.49486 2 O -0.46407 -0.00527 -0.68793 3 O 0.46049 -0.00602 -0.68283 4 O 0.00225 -0.02508 0.01874 5 O -0.01328 0.06620 0.23994 6 O 0.00625 0.02299 -0.05303 7 O -0.01518 0.02015 -0.06563 8 O 0.00874 0.02394 0.02176 9 O 0.00088 -0.03066 -0.01258 10 O -0.00014 0.02262 0.00646 11 O 0.01205 0.02273 0.00350 12 O -0.00483 -0.00767 0.00436 13 O -0.02795 -0.01868 -0.00018 14 O -0.01000 -0.01537 -0.38238 15 O -0.00098 0.00072 0.44785 16 O -0.47038 -0.00083 -0.69562 17 O 0.47057 0.00118 -0.69424 18 O 0.00118 -0.02291 -0.00385 19 O -0.02026 -0.08235 0.36123 20 O -0.00801 -0.03161 -0.06401 21 O 0.00501 -0.04068 -0.07299 22 O -0.00664 0.00646 0.13448 23 O -0.00087 0.01107 0.02530 24 O -0.00345 -0.01483 0.00443 25 O -0.00053 -0.01777 0.00994 26 O -0.02147 -0.01555 -0.06298 27 O 0.07227 0.01275 0.02139 28 O 0.01709 0.00265 0.02094 29 O -0.00612 -0.03628 -0.36547 30 O -0.00124 0.01225 0.52709 31 O -0.46300 0.00574 -0.69090 32 O 0.46307 0.00380 -0.69035 33 O -0.00264 -0.01621 0.01784 34 O -0.02083 -0.01063 0.46876 35 O -0.00912 0.01865 -0.02297 36 O 0.00702 0.02192 -0.03641 37 O -0.00006 0.05817 -0.02428 38 O 0.00808 -0.01124 -0.05674 39 O -0.00449 0.00165 0.00428 40 O 0.01399 -0.00962 -0.00214 41 O 0.00098 -0.03115 -0.01320 42 O -0.01218 0.01900 0.00899 43 O -0.06973 -0.04122 0.00055 44 O -0.00044 0.01511 1.33515 45 O -0.00405 0.00685 1.33936 46 O 0.00111 -0.00678 1.35262 47 Ru 0.00061 0.01073 1.68268 48 Ru 0.00052 -0.01692 -2.33536 49 Ru -0.00736 -0.01469 0.32797 50 Ru 0.02223 0.07639 -0.36562 51 Ru -0.00164 0.00441 -0.00555 52 Ru 0.00080 0.01512 0.00378 53 Ru 0.00896 -0.01421 0.01328 54 Ru 0.00470 0.03758 0.00175 55 Ru 0.00001 -0.00234 1.71471 56 Ru 0.00268 0.01553 -2.33573 57 Ru -0.00194 0.04023 0.43952 58 Ru 0.02850 0.01684 -0.31767 59 Ru -0.00229 -0.00535 0.00109 60 Ru -0.00195 -0.00943 0.00683 61 Ru -0.01395 0.01502 -0.07091 62 Ru 0.00090 -0.00963 1.70315 63 Ru -0.00083 -0.00006 -2.32641 64 Ru 0.00571 -0.04730 0.29958 65 Ru 0.01675 -0.09015 -0.39955 66 Ru -0.00097 0.00802 0.00464 67 Ru 0.00129 -0.00034 0.00572 68 Ru 0.00242 0.00482 -0.04035 69 O 0.00660 0.00905 0.02381 70 O -0.00045 0.00692 0.05850 71 O 0.00196 -0.00294 -0.03505 72 O -0.02803 0.01758 0.00109 73 Ni 0.00387 -0.00927 -0.00150 74 Ni -0.00608 -0.01740 0.00303 75 O 0.06516 -0.01870 0.05988 76 H -0.01714 -0.00483 -0.02434 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.192644 0.004175 20.171157 ( 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 0.025002 -0.030320 23.326154 ( 0.0000, 0.0000, 0.0000) 9 O 3.183941 -0.012228 22.676515 ( 0.0000, 0.0000, 0.0000) 10 O 1.238513 1.553675 21.415484 ( 0.0000, 0.0000, 0.0000) 11 O 5.150306 1.550560 21.423507 ( 0.0000, 0.0000, 0.0000) 12 O -0.003574 0.025908 25.763291 ( 0.0000, 0.0000, 0.0000) 13 O 4.444807 1.529991 24.591102 ( 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 3.194006 3.103474 20.171348 ( 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 0.009153 3.075129 23.426925 ( 0.0000, 0.0000, 0.0000) 23 O 3.185743 3.063304 22.744829 ( 0.0000, 0.0000, 0.0000) 24 O 1.244682 4.640980 21.427115 ( 0.0000, 0.0000, 0.0000) 25 O 5.144428 4.641419 21.432241 ( 0.0000, 0.0000, 0.0000) 26 O -0.175154 3.129686 25.889129 ( 0.0000, 0.0000, 0.0000) 27 O 4.435026 4.767948 24.559905 ( 0.0000, 0.0000, 0.0000) 28 O 1.980199 4.730498 24.617080 ( 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 3.193098 6.199063 20.172317 ( 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 0.028939 6.238089 23.294678 ( 0.0000, 0.0000, 0.0000) 38 O 3.186431 6.217584 22.663347 ( 0.0000, 0.0000, 0.0000) 39 O 1.248393 7.770269 21.388057 ( 0.0000, 0.0000, 0.0000) 40 O 5.134580 7.764690 21.397988 ( 0.0000, 0.0000, 0.0000) 41 O 0.011759 6.265660 25.730940 ( 0.0000, 0.0000, 0.0000) 42 O 4.430333 7.801681 24.558685 ( 0.0000, 0.0000, 0.0000) 43 O 1.984624 7.803168 24.569064 ( 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 -0.005358 -0.009427 21.406210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195420 1.548989 21.449532 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205854 0.022970 24.855660 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012657 1.470880 24.628360 ( 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 -0.004686 3.105226 21.458563 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189019 4.659913 21.454500 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207687 3.223688 24.762097 ( 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 -0.007716 6.201752 21.440365 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186599 7.765804 21.440423 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212584 6.293893 24.903025 ( 0.0000, 0.0000, 0.0000) 69 O 3.221282 6.276895 26.587297 ( 0.0000, 0.0000, 0.0000) 70 O 3.319251 3.048746 26.457353 ( 0.0000, 0.0000, 0.0000) 71 O 3.216926 -0.047835 26.540006 ( 0.0000, 0.0000, 0.0000) 72 O 1.953083 1.560040 24.663317 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008771 7.754092 24.568808 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.014093 4.754152 24.588564 ( 0.0000, 0.0000, 1.1000) 75 O 0.468275 3.076743 27.188839 ( 0.0000, 0.0000, 0.0000) 76 H -0.266451 3.427050 27.744813 ( 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 14:35:35 -1.77 +inf -539.829362 4 1 +0.0000 iter: 2 14:36:30 -1.77 -1.84 -577.951034 3 1 +0.0000 iter: 3 14:37:25 -2.03 -1.34 -536.409652 4 1 +0.0000 iter: 4 14:38:20 -3.01 -2.55 -536.279011 3 1 +0.0000 iter: 5 14:39:16 -3.47 -2.72 -536.232067 3 1 +0.0000 iter: 6 14:40:11 -3.64 -2.87 -536.204059 3 1 +0.0000 iter: 7 14:41:06 -3.72 -2.92 -536.295228 3 1 +0.0000 iter: 8 14:42:01 -4.21 -2.57 -536.193702 3 1 +0.0000 iter: 9 14:42:56 -4.37 -3.09 -536.191984 3 1 +0.0000 iter: 10 14:43:52 -4.43 -3.04 -536.186496 2 1 +0.0000 iter: 11 14:44:47 -4.64 -3.13 -536.188576 3 1 +0.0000 iter: 12 14:45:42 -4.53 -3.09 -536.182836 2 1 +0.0000 iter: 13 14:46:37 -4.95 -3.20 -536.181638 2 1 +0.0000 iter: 14 14:47:32 -4.97 -3.38 -536.181326 2 1 +0.0000 iter: 15 14:48:27 -4.80 -3.33 -536.180791 2 1 +0.0000 iter: 16 14:49:22 -5.04 -3.47 -536.180826 2 1 +0.0000 iter: 17 14:50:18 -5.30 -3.36 -536.181333 2 1 +0.0000 iter: 18 14:51:13 -5.38 -3.54 -536.180186 2 1 +0.0000 iter: 19 14:52:08 -5.21 -3.59 -536.180098 2 1 +0.0000 iter: 20 14:53:03 -5.42 -3.70 -536.179878 2 1 +0.0000 iter: 21 14:53:58 -5.63 -3.65 -536.180568 2 1 +0.0000 iter: 22 14:54:53 -6.08 -3.72 -536.179868 2 1 +0.0000 iter: 23 14:55:49 -6.09 -3.81 -536.179979 2 1 +0.0000 iter: 24 14:56:44 -6.01 -3.89 -536.179836 2 1 +0.0000 iter: 25 14:57:39 -6.25 -3.92 -536.180224 2 1 +0.0000 iter: 26 14:58:34 -6.45 -3.81 -536.179683 2 1 +0.0000 iter: 27 14:59:29 -6.61 -3.91 -536.179790 2 1 +0.0000 iter: 28 15:00:24 -6.25 -4.00 -536.179715 2 1 +0.0000 iter: 29 15:01:19 -6.28 -4.03 -536.179921 2 1 +0.0000 Converged after 29 iterations. Dipole moment: (-54.898823, -44.950843, -0.162058) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000017) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) 74 Ni ( 0.000000, 0.000000, 0.000009) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +398.480897 Potential: -562.178364 External: +0.000000 XC: -397.536896 Entropy (-ST): -0.428216 Local: +25.268550 -------------------------- Free energy: -536.394029 Extrapolated: -536.179921 Dipole-layer corrected work functions: 5.705131, 6.196801 eV Spin contamination: 0.000029 electrons Fermi level: -5.95097 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.07594 0.30803 -6.07594 0.30803 0 347 -6.01094 0.25615 -6.01094 0.25615 0 348 -5.96580 0.19120 -5.96579 0.19120 0 349 -5.93017 0.13249 -5.93017 0.13249 1 346 -6.01967 0.26602 -6.01967 0.26602 1 347 -5.98798 0.22569 -5.98798 0.22569 1 348 -5.94310 0.15359 -5.94310 0.15359 1 349 -5.90408 0.09379 -5.90408 0.09379 No gap Forces in eV/Ang: 0 O -0.00419 0.04256 -0.35476 1 O 0.00179 -0.03738 0.49819 2 O -0.45918 -0.00550 -0.68702 3 O 0.45621 -0.00572 -0.68119 4 O 0.01129 -0.00731 -0.05101 5 O -0.01156 0.07842 0.29625 6 O 0.01019 0.01352 -0.05478 7 O -0.02107 0.01002 -0.07043 8 O -0.05312 0.12577 0.02399 9 O 0.04083 0.15614 0.03156 10 O -0.04550 -0.01410 -0.00628 11 O -0.03622 -0.01513 -0.01351 12 O -0.01064 -0.04823 0.02220 13 O -0.28989 -0.02876 -0.00312 14 O -0.01067 -0.01447 -0.38101 15 O -0.00014 0.00474 0.46023 16 O -0.46575 -0.00117 -0.69378 17 O 0.46552 0.00085 -0.69222 18 O 0.01411 0.01962 -0.00443 19 O -0.02273 -0.07484 0.49511 20 O -0.00765 -0.02947 -0.06354 21 O 0.00497 -0.04006 -0.07488 22 O -0.00653 -0.02328 -0.25755 23 O 0.02859 -0.03160 0.00625 24 O -0.01009 0.02985 -0.04367 25 O -0.09737 0.03871 -0.04601 26 O 0.31788 0.08751 0.73151 27 O -0.16518 -0.03160 -0.05260 28 O -0.02188 0.12181 -0.04102 29 O -0.00560 -0.04012 -0.36034 30 O -0.00010 0.01636 0.52095 31 O -0.45795 0.00673 -0.68840 32 O 0.45833 0.00419 -0.68681 33 O 0.02460 0.03568 -0.01863 34 O -0.02161 -0.01020 0.51690 35 O -0.01865 0.01275 -0.01138 36 O 0.01507 0.01755 -0.02748 37 O 0.03596 -0.08523 0.38600 38 O 0.00725 -0.05072 0.14702 39 O -0.08185 0.00952 -0.07121 40 O 0.06096 0.04695 -0.03917 41 O 0.01276 0.08110 -0.15143 42 O 0.08143 -0.15363 -0.01616 43 O -0.03812 -0.21101 -0.01211 44 O -0.00218 0.01544 1.34741 45 O -0.00346 0.00781 1.35515 46 O 0.00102 -0.00476 1.36579 47 Ru 0.00090 0.01226 1.68731 48 Ru -0.00002 -0.01782 -2.31004 49 Ru -0.00884 0.00438 0.37441 50 Ru 0.02528 0.08230 -0.32878 51 Ru 0.01950 -0.05386 0.01100 52 Ru 0.01015 -0.10217 0.00492 53 Ru -0.00053 0.27129 -0.22652 54 Ru -0.04224 -0.10462 -0.09316 55 Ru 0.00001 -0.00378 1.71955 56 Ru 0.00219 0.01712 -2.30331 57 Ru -0.00420 0.02313 0.41520 58 Ru 0.02928 0.00740 -0.28666 59 Ru 0.03903 -0.02381 -0.02558 60 Ru 0.04163 0.14819 -0.03241 61 Ru 0.05461 -0.18676 0.42103 62 Ru 0.00080 -0.01073 1.70753 63 Ru -0.00023 -0.00025 -2.28296 64 Ru 0.00118 -0.07121 0.35186 65 Ru 0.01750 -0.09777 -0.39028 66 Ru 0.01739 -0.01290 -0.17728 67 Ru -0.01053 -0.05284 -0.05750 68 Ru -0.00109 0.03571 0.06559 69 O -0.03193 -0.03045 -0.13526 70 O -0.02735 -0.00427 -0.42432 71 O 0.00503 0.05527 0.24318 72 O 0.45993 0.00024 -0.04258 73 Ni 0.02261 0.00400 0.04795 74 Ni 0.02508 0.09317 0.02812 75 O -0.54596 0.22377 -0.71739 76 H 0.14248 -0.01578 -0.06626 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193924 0.004147 20.167174 ( 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 0.021221 -0.028658 23.322595 ( 0.0000, 0.0000, 0.0000) 9 O 3.186920 -0.004975 22.677221 ( 0.0000, 0.0000, 0.0000) 10 O 1.236759 1.551102 21.411345 ( 0.0000, 0.0000, 0.0000) 11 O 5.148878 1.548736 21.418876 ( 0.0000, 0.0000, 0.0000) 12 O -0.001484 0.030289 25.757069 ( 0.0000, 0.0000, 0.0000) 13 O 4.441773 1.534184 24.587722 ( 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 3.194402 3.108972 20.173804 ( 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 0.007505 3.074748 23.406554 ( 0.0000, 0.0000, 0.0000) 23 O 3.188262 3.065486 22.736306 ( 0.0000, 0.0000, 0.0000) 24 O 1.245977 4.644013 21.421692 ( 0.0000, 0.0000, 0.0000) 25 O 5.142308 4.644952 21.425837 ( 0.0000, 0.0000, 0.0000) 26 O -0.172001 3.141541 25.885978 ( 0.0000, 0.0000, 0.0000) 27 O 4.425795 4.766936 24.554948 ( 0.0000, 0.0000, 0.0000) 28 O 1.977634 4.734203 24.612303 ( 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 3.194940 6.207005 20.168219 ( 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 0.029504 6.235422 23.304086 ( 0.0000, 0.0000, 0.0000) 38 O 3.185494 6.219974 22.671837 ( 0.0000, 0.0000, 0.0000) 39 O 1.246705 7.770320 21.383496 ( 0.0000, 0.0000, 0.0000) 40 O 5.135934 7.765787 21.395238 ( 0.0000, 0.0000, 0.0000) 41 O 0.011510 6.274333 25.728958 ( 0.0000, 0.0000, 0.0000) 42 O 4.432905 7.799476 24.560662 ( 0.0000, 0.0000, 0.0000) 43 O 1.987676 7.803210 24.569681 ( 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 -0.005765 -0.011071 21.403640 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194905 1.547601 21.445680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210972 0.033522 24.852493 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015679 1.472259 24.614048 ( 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 -0.004136 3.105753 21.446619 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191127 4.672075 21.453307 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207232 3.223025 24.761075 ( 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 -0.006641 6.201768 21.436766 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186616 7.767836 21.439950 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209427 6.297298 24.900462 ( 0.0000, 0.0000, 0.0000) 69 O 3.215694 6.269788 26.582704 ( 0.0000, 0.0000, 0.0000) 70 O 3.316631 3.045947 26.447603 ( 0.0000, 0.0000, 0.0000) 71 O 3.212986 -0.035348 26.542474 ( 0.0000, 0.0000, 0.0000) 72 O 1.967562 1.564072 24.646363 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011120 7.756945 24.568341 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012606 4.759920 24.588060 ( 0.0000, 0.0000, 1.1000) 75 O 0.442246 3.095675 27.177551 ( 0.0000, 0.0000, 0.0000) 76 H -0.281450 3.455418 27.735345 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:03:51 -1.94 +inf -536.475605 3 1 +0.0000 iter: 2 15:04:47 -2.80 -2.40 -536.516045 4 1 +0.0000 iter: 3 15:05:42 -3.11 -2.37 -536.655167 3 1 +0.0000 iter: 4 15:06:38 -3.57 -2.24 -536.256778 3 1 +0.0000 iter: 5 15:07:33 -4.08 -2.84 -536.232444 3 1 +0.0000 iter: 6 15:08:28 -4.37 -2.94 -536.221789 3 1 +0.0000 iter: 7 15:09:23 -4.62 -2.99 -536.228403 2 1 +0.0000 iter: 8 15:10:19 -4.48 -2.95 -536.213823 3 1 +0.0000 iter: 9 15:11:14 -4.60 -3.02 -536.209628 2 1 +0.0000 iter: 10 15:12:09 -4.53 -3.14 -536.206111 3 1 +0.0000 iter: 11 15:13:04 -4.59 -3.32 -536.205769 2 1 +0.0000 iter: 12 15:14:00 -4.92 -3.31 -536.209210 2 1 +0.0000 iter: 13 15:14:55 -5.51 -3.23 -536.204973 2 1 +0.0000 iter: 14 15:15:50 -5.16 -3.44 -536.205526 2 1 +0.0000 iter: 15 15:16:45 -4.81 -3.43 -536.205089 2 1 +0.0000 iter: 16 15:17:41 -4.93 -3.47 -536.205340 2 1 +0.0000 iter: 17 15:18:36 -4.98 -3.48 -536.216016 3 1 +0.0000 iter: 18 15:19:31 -4.96 -2.96 -536.203712 3 1 +0.0000 iter: 19 15:20:27 -5.35 -3.74 -536.203483 2 1 +0.0000 iter: 20 15:21:22 -5.66 -3.83 -536.203313 2 1 +0.0000 iter: 21 15:22:17 -5.59 -3.92 -536.202993 2 1 +0.0000 iter: 22 15:23:12 -6.00 -3.60 -536.203497 2 1 +0.0000 iter: 23 15:24:08 -6.28 -3.87 -536.203080 2 1 +0.0000 iter: 24 15:25:03 -6.23 -4.14 -536.203054 2 1 +0.0000 Converged after 24 iterations. Dipole moment: (-55.480250, -47.641949, -0.154475) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000015) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000009) 74 Ni ( 0.000000, 0.000000, 0.000010) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.575389 Potential: -563.734653 External: +0.000000 XC: -398.042860 Entropy (-ST): -0.427587 Local: +25.212863 -------------------------- Free energy: -536.416848 Extrapolated: -536.203054 Dipole-layer corrected work functions: 5.705932, 6.174595 eV Spin contamination: 0.000040 electrons Fermi level: -5.94026 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06431 0.30760 -6.06431 0.30760 0 347 -6.00028 0.25620 -6.00028 0.25620 0 348 -5.95697 0.19426 -5.95697 0.19426 0 349 -5.91911 0.13192 -5.91911 0.13192 1 346 -6.00895 0.26600 -6.00895 0.26600 1 347 -5.97416 0.22109 -5.97416 0.22109 1 348 -5.93192 0.15278 -5.93191 0.15278 1 349 -5.89392 0.09452 -5.89392 0.09451 No gap Forces in eV/Ang: 0 O -0.00402 0.03583 -0.35450 1 O 0.00170 -0.02996 0.49738 2 O -0.46068 -0.00518 -0.68663 3 O 0.45713 -0.00589 -0.68152 4 O 0.00135 -0.01726 0.00504 5 O -0.01245 0.06865 0.24515 6 O 0.00706 0.02241 -0.05050 7 O -0.01630 0.01924 -0.06258 8 O -0.00096 0.02349 0.00789 9 O 0.00374 -0.00655 -0.01117 10 O -0.00734 0.00943 -0.00287 11 O 0.00688 0.01172 -0.00722 12 O 0.00335 0.00321 -0.00008 13 O -0.03717 -0.00005 -0.00159 14 O -0.01005 -0.01529 -0.37671 15 O -0.00088 0.00139 0.45120 16 O -0.46700 -0.00090 -0.69428 17 O 0.46715 0.00104 -0.69291 18 O -0.00112 -0.00766 0.00016 19 O -0.02018 -0.08128 0.37263 20 O -0.00813 -0.03147 -0.06131 21 O 0.00496 -0.04052 -0.06900 22 O -0.00202 0.01647 0.04427 23 O 0.00165 0.01305 0.00887 24 O -0.00201 -0.00075 -0.00101 25 O -0.00942 0.00112 -0.00051 26 O -0.03124 -0.00142 -0.11221 27 O 0.04436 0.00260 0.00277 28 O -0.00778 0.00651 -0.00208 29 O -0.00604 -0.03625 -0.36039 30 O -0.00111 0.01315 0.52997 31 O -0.45950 0.00585 -0.68919 32 O 0.45967 0.00380 -0.68857 33 O 0.00130 0.00461 0.01265 34 O -0.02043 -0.01227 0.46733 35 O -0.01019 0.01773 -0.02011 36 O 0.00799 0.02114 -0.03297 37 O 0.00040 0.03713 0.00876 38 O 0.00042 -0.00400 -0.02317 39 O -0.00951 0.00214 0.00352 40 O 0.01607 -0.00417 0.00131 41 O -0.00162 -0.00666 -0.01971 42 O 0.01138 0.00456 0.00488 43 O -0.05674 -0.03647 -0.00375 44 O -0.00037 0.01583 1.34544 45 O -0.00419 0.00662 1.34978 46 O 0.00109 -0.00667 1.36339 47 Ru 0.00069 0.01095 1.68394 48 Ru 0.00045 -0.01724 -2.31585 49 Ru -0.00870 -0.01322 0.33112 50 Ru 0.02280 0.07955 -0.35792 51 Ru 0.00592 0.00064 0.01645 52 Ru -0.00804 0.00915 0.00029 53 Ru 0.00373 -0.06160 0.03286 54 Ru 0.01087 0.05861 0.05300 55 Ru 0.00006 -0.00268 1.71492 56 Ru 0.00258 0.01697 -2.31425 57 Ru -0.00311 0.03756 0.44456 58 Ru 0.02940 0.01329 -0.31302 59 Ru 0.00117 0.00624 0.01713 60 Ru -0.01066 -0.00636 0.01060 61 Ru -0.01023 0.01787 -0.03385 62 Ru 0.00094 -0.00970 1.70425 63 Ru -0.00082 -0.00136 -2.30249 64 Ru 0.00369 -0.05243 0.30180 65 Ru 0.01735 -0.09104 -0.39992 66 Ru -0.00246 0.01125 0.06033 67 Ru -0.00398 -0.01050 0.02882 68 Ru 0.01987 0.01909 0.01331 69 O -0.00343 0.00062 -0.00675 70 O -0.01810 0.00557 -0.00265 71 O -0.00330 0.01464 -0.00962 72 O 0.02673 0.04078 -0.01367 73 Ni 0.00353 0.00338 -0.00989 74 Ni -0.01465 -0.02888 -0.01814 75 O 0.00620 -0.03185 0.07101 76 H -0.01544 0.04265 -0.01928 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193902 0.003985 20.167315 ( 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 0.021295 -0.028537 23.322796 ( 0.0000, 0.0000, 0.0000) 9 O 3.186889 -0.005223 22.677111 ( 0.0000, 0.0000, 0.0000) 10 O 1.236685 1.551310 21.411424 ( 0.0000, 0.0000, 0.0000) 11 O 5.148989 1.548951 21.418876 ( 0.0000, 0.0000, 0.0000) 12 O -0.001487 0.030514 25.757246 ( 0.0000, 0.0000, 0.0000) 13 O 4.441449 1.533917 24.587730 ( 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 3.194399 3.108840 20.173932 ( 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 0.007518 3.075008 23.407411 ( 0.0000, 0.0000, 0.0000) 23 O 3.188266 3.065634 22.736899 ( 0.0000, 0.0000, 0.0000) 24 O 1.246000 4.643901 21.421845 ( 0.0000, 0.0000, 0.0000) 25 O 5.142264 4.644859 21.426032 ( 0.0000, 0.0000, 0.0000) 26 O -0.172267 3.141118 25.885158 ( 0.0000, 0.0000, 0.0000) 27 O 4.426080 4.767160 24.554879 ( 0.0000, 0.0000, 0.0000) 28 O 1.977907 4.734262 24.612131 ( 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 3.194926 6.206944 20.168507 ( 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 0.029477 6.235886 23.303926 ( 0.0000, 0.0000, 0.0000) 38 O 3.185556 6.219992 22.671450 ( 0.0000, 0.0000, 0.0000) 39 O 1.246678 7.770403 21.383697 ( 0.0000, 0.0000, 0.0000) 40 O 5.136024 7.765763 21.395363 ( 0.0000, 0.0000, 0.0000) 41 O 0.011513 6.274226 25.728724 ( 0.0000, 0.0000, 0.0000) 42 O 4.432748 7.799541 24.560630 ( 0.0000, 0.0000, 0.0000) 43 O 1.987202 7.802745 24.569613 ( 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 -0.005632 -0.011031 21.403793 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194820 1.547694 21.445680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210683 0.033024 24.852958 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015735 1.472325 24.614889 ( 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 -0.004098 3.105944 21.447005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190985 4.671800 21.453524 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207231 3.223552 24.761279 ( 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 -0.006674 6.201676 21.437488 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186619 7.767762 21.440508 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209763 6.297675 24.901178 ( 0.0000, 0.0000, 0.0000) 69 O 3.215808 6.269939 26.582741 ( 0.0000, 0.0000, 0.0000) 70 O 3.316511 3.046252 26.447689 ( 0.0000, 0.0000, 0.0000) 71 O 3.213021 -0.035417 26.542603 ( 0.0000, 0.0000, 0.0000) 72 O 1.967880 1.564516 24.646467 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011149 7.757278 24.568214 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012555 4.759845 24.587815 ( 0.0000, 0.0000, 1.1000) 75 O 0.442013 3.095004 27.178052 ( 0.0000, 0.0000, 0.0000) 76 H -0.281685 3.455871 27.735309 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:27:35 -4.27 +inf -536.227799 2 1 +0.0000 iter: 2 15:28:30 -3.99 -2.94 -536.507065 3 1 +0.0000 iter: 3 15:29:25 -4.13 -2.33 -536.205120 3 1 +0.0000 iter: 4 15:30:21 -4.96 -3.73 -536.204774 2 1 +0.0000 iter: 5 15:31:16 -5.52 -3.72 -536.204131 2 1 +0.0000 iter: 6 15:32:11 -5.61 -3.87 -536.203247 2 1 +0.0000 iter: 7 15:33:06 -5.78 -4.22 -536.203004 2 1 +0.0000 iter: 8 15:34:02 -6.51 -4.13 -536.203400 2 1 +0.0000 Converged after 8 iterations. Dipole moment: (-55.489088, -47.596766, -0.154506) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000028) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000016) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000008) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000009) 74 Ni ( 0.000000, 0.000000, 0.000012) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.387687 Potential: -563.573323 External: +0.000000 XC: -398.018067 Entropy (-ST): -0.427190 Local: +25.213898 -------------------------- Free energy: -536.416995 Extrapolated: -536.203400 Dipole-layer corrected work functions: 5.704468, 6.173226 eV Spin contamination: 0.000046 electrons Fermi level: -5.93885 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06248 0.30740 -6.06248 0.30740 0 347 -5.99986 0.25737 -5.99986 0.25737 0 348 -5.95442 0.19242 -5.95442 0.19241 0 349 -5.91704 0.13090 -5.91704 0.13089 1 346 -6.00850 0.26703 -6.00850 0.26703 1 347 -5.97244 0.22063 -5.97244 0.22063 1 348 -5.93126 0.15405 -5.93126 0.15404 1 349 -5.89255 0.09458 -5.89255 0.09458 No gap Forces in eV/Ang: 0 O -0.00422 0.03651 -0.35295 1 O 0.00154 -0.03051 0.49738 2 O -0.46021 -0.00504 -0.68555 3 O 0.45674 -0.00575 -0.68039 4 O 0.00446 -0.01332 0.00094 5 O -0.01256 0.06815 0.25502 6 O 0.00716 0.02071 -0.04610 7 O -0.01646 0.01789 -0.05943 8 O -0.00209 0.02835 0.01882 9 O 0.00626 -0.00018 -0.01183 10 O -0.01013 0.01549 0.00550 11 O 0.00585 0.01839 0.00111 12 O -0.00188 0.00227 -0.00268 13 O -0.07552 -0.02656 -0.00586 14 O -0.00999 -0.01495 -0.37862 15 O -0.00099 0.00111 0.45226 16 O -0.46648 -0.00107 -0.69298 17 O 0.46657 0.00086 -0.69158 18 O 0.00190 -0.01484 0.00950 19 O -0.02048 -0.07951 0.38656 20 O -0.00812 -0.03021 -0.05656 21 O 0.00513 -0.03974 -0.06605 22 O -0.00723 0.02021 0.03767 23 O 0.00777 0.01364 0.02691 24 O 0.00028 -0.01032 -0.00092 25 O -0.01720 -0.00723 0.00018 26 O 0.00319 0.00448 0.03422 27 O 0.03534 0.00923 -0.00890 28 O 0.00902 0.01539 -0.00921 29 O -0.00595 -0.03703 -0.35897 30 O -0.00110 0.01325 0.53194 31 O -0.45887 0.00587 -0.68796 32 O 0.45905 0.00385 -0.68721 33 O 0.00270 0.00101 0.01047 34 O -0.02084 -0.01103 0.46924 35 O -0.01097 0.01706 -0.01360 36 O 0.00871 0.02057 -0.02739 37 O 0.00522 0.01075 0.04767 38 O 0.00101 -0.00789 -0.03440 39 O -0.01603 0.00991 -0.00759 40 O 0.02121 0.00213 -0.00828 41 O 0.00593 -0.00107 -0.03741 42 O 0.00110 -0.01400 -0.00626 43 O -0.07531 -0.07329 -0.00928 44 O -0.00079 0.01571 1.35354 45 O -0.00400 0.00652 1.35796 46 O 0.00106 -0.00647 1.37150 47 Ru 0.00075 0.01103 1.68199 48 Ru 0.00054 -0.01681 -2.30520 49 Ru -0.00694 -0.01314 0.34696 50 Ru 0.02221 0.07606 -0.34852 51 Ru -0.00439 0.00054 0.00021 52 Ru 0.00692 0.00632 0.02379 53 Ru 0.01855 0.03670 -0.00953 54 Ru -0.01015 0.01799 -0.01506 55 Ru 0.00014 -0.00269 1.71383 56 Ru 0.00245 0.01691 -2.30301 57 Ru -0.00193 0.03806 0.44772 58 Ru 0.02848 0.01780 -0.30532 59 Ru -0.00105 -0.01522 0.01131 60 Ru 0.00633 -0.00383 0.00551 61 Ru -0.00025 -0.03042 0.00113 62 Ru 0.00092 -0.00985 1.70264 63 Ru -0.00083 -0.00141 -2.29172 64 Ru 0.00519 -0.05070 0.31679 65 Ru 0.01677 -0.09252 -0.38941 66 Ru 0.00023 0.01072 -0.01717 67 Ru 0.00262 -0.00543 -0.01775 68 Ru -0.00641 -0.00996 -0.00713 69 O -0.00440 -0.00847 -0.00510 70 O -0.00814 0.00588 -0.03834 71 O -0.00449 0.02397 0.01127 72 O 0.07400 0.04353 -0.02151 73 Ni 0.00395 -0.01767 0.00439 74 Ni -0.00049 0.00112 -0.00095 75 O -0.02643 0.03231 -0.06213 76 H -0.01984 0.02464 -0.01681 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.194022 0.003400 20.167266 ( 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 0.021098 -0.027998 23.322992 ( 0.0000, 0.0000, 0.0000) 9 O 3.187167 -0.005295 22.676819 ( 0.0000, 0.0000, 0.0000) 10 O 1.236295 1.551812 21.411374 ( 0.0000, 0.0000, 0.0000) 11 O 5.149225 1.549564 21.418518 ( 0.0000, 0.0000, 0.0000) 12 O -0.001411 0.031874 25.756862 ( 0.0000, 0.0000, 0.0000) 13 O 4.439831 1.533351 24.587257 ( 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 3.194452 3.108882 20.174703 ( 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 0.007273 3.076272 23.407883 ( 0.0000, 0.0000, 0.0000) 23 O 3.188613 3.066471 22.737983 ( 0.0000, 0.0000, 0.0000) 24 O 1.246311 4.643612 21.421785 ( 0.0000, 0.0000, 0.0000) 25 O 5.141838 4.644720 21.425968 ( 0.0000, 0.0000, 0.0000) 26 O -0.172710 3.140761 25.882719 ( 0.0000, 0.0000, 0.0000) 27 O 4.426106 4.767869 24.554097 ( 0.0000, 0.0000, 0.0000) 28 O 1.978932 4.734851 24.611043 ( 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 3.195082 6.207601 20.168856 ( 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 0.029510 6.236902 23.304491 ( 0.0000, 0.0000, 0.0000) 38 O 3.185633 6.220315 22.670860 ( 0.0000, 0.0000, 0.0000) 39 O 1.246427 7.770700 21.383754 ( 0.0000, 0.0000, 0.0000) 40 O 5.136478 7.765752 21.395350 ( 0.0000, 0.0000, 0.0000) 41 O 0.011599 6.274848 25.727674 ( 0.0000, 0.0000, 0.0000) 42 O 4.432234 7.799564 24.560621 ( 0.0000, 0.0000, 0.0000) 43 O 1.985964 7.801180 24.569390 ( 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 -0.005441 -0.010948 21.403711 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194726 1.547768 21.445438 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210536 0.033743 24.853844 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015896 1.472543 24.615015 ( 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 -0.004021 3.106328 21.446737 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190938 4.672271 21.453953 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207316 3.224792 24.761843 ( 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 -0.006644 6.201322 21.438451 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186755 7.767837 21.441642 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210202 6.298707 24.902679 ( 0.0000, 0.0000, 0.0000) 69 O 3.215623 6.269478 26.582400 ( 0.0000, 0.0000, 0.0000) 70 O 3.316062 3.046979 26.446790 ( 0.0000, 0.0000, 0.0000) 71 O 3.212692 -0.034079 26.543211 ( 0.0000, 0.0000, 0.0000) 72 O 1.970475 1.566520 24.644831 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011484 7.758406 24.567852 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012412 4.760554 24.587225 ( 0.0000, 0.0000, 1.1000) 75 O 0.438541 3.095492 27.178224 ( 0.0000, 0.0000, 0.0000) 76 H -0.284241 3.460223 27.734050 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:36:33 -3.18 +inf -538.366113 2 1 +0.0001 iter: 2 15:37:28 -1.85 -1.89 -573.644072 4 1 +0.0000 iter: 3 15:38:24 -2.26 -1.35 -537.830061 4 1 +0.0000 iter: 4 15:39:19 -2.65 -2.07 -536.523522 3 1 +0.0000 iter: 5 15:40:14 -2.65 -2.47 -536.442241 3 1 +0.0000 iter: 6 15:41:09 -3.79 -2.39 -536.242988 3 1 +0.0000 iter: 7 15:42:04 -4.52 -2.94 -536.220531 3 1 +0.0000 iter: 8 15:43:00 -4.57 -3.13 -536.205824 2 1 +0.0000 iter: 9 15:43:55 -5.25 -3.58 -536.206587 2 1 +0.0000 iter: 10 15:44:50 -5.21 -3.52 -536.203680 2 1 +0.0000 iter: 11 15:45:45 -5.62 -3.63 -536.203665 2 1 +0.0000 iter: 12 15:46:41 -5.94 -3.86 -536.203527 2 1 +0.0000 iter: 13 15:47:36 -6.24 -3.91 -536.203857 2 1 +0.0000 iter: 14 15:48:32 -6.93 -3.88 -536.203444 2 1 +0.0000 iter: 15 15:49:27 -6.83 -3.97 -536.203639 2 1 +0.0000 iter: 16 15:50:22 -6.39 -3.95 -536.203503 2 1 +0.0000 iter: 17 15:51:17 -6.46 -4.05 -536.203377 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-55.544176, -47.845833, -0.153018) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000015) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000014) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) 74 Ni ( 0.000000, 0.000000, 0.000012) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.207301 Potential: -564.296662 External: +0.000000 XC: -398.098893 Entropy (-ST): -0.427311 Local: +25.198532 -------------------------- Free energy: -536.417032 Extrapolated: -536.203377 Dipole-layer corrected work functions: 5.705588, 6.169831 eV Spin contamination: 0.000033 electrons Fermi level: -5.93771 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06131 0.30738 -6.06131 0.30738 0 347 -5.99846 0.25706 -5.99846 0.25706 0 348 -5.95409 0.19373 -5.95409 0.19372 0 349 -5.91544 0.13015 -5.91544 0.13015 1 346 -6.00711 0.26675 -6.00711 0.26676 1 347 -5.97114 0.22040 -5.97114 0.22040 1 348 -5.93010 0.15401 -5.93010 0.15401 1 349 -5.89155 0.09477 -5.89155 0.09477 No gap Forces in eV/Ang: 0 O -0.00425 0.03591 -0.35921 1 O 0.00149 -0.03149 0.49473 2 O -0.46422 -0.00498 -0.68410 3 O 0.46070 -0.00564 -0.67891 4 O 0.00225 -0.00423 0.00293 5 O -0.01176 0.06956 0.25184 6 O 0.00587 0.02187 -0.04965 7 O -0.01511 0.01876 -0.06165 8 O 0.00497 0.03462 0.01322 9 O -0.00097 -0.00398 -0.00824 10 O -0.00601 0.01421 0.00094 11 O 0.00534 0.01695 -0.00351 12 O 0.00555 -0.01386 0.00403 13 O -0.03881 -0.02876 -0.00436 14 O -0.00974 -0.01548 -0.38258 15 O -0.00090 0.00112 0.45090 16 O -0.47062 -0.00113 -0.69135 17 O 0.47067 0.00076 -0.68989 18 O -0.00113 -0.01712 -0.00120 19 O -0.01951 -0.07805 0.38731 20 O -0.00910 -0.03145 -0.05988 21 O 0.00601 -0.04049 -0.06788 22 O -0.00734 0.00579 0.02263 23 O 0.01128 0.02137 0.00554 24 O -0.00654 0.00201 0.00035 25 O -0.00964 0.00498 -0.00015 26 O 0.01551 0.01813 0.07264 27 O 0.04564 0.02900 -0.00690 28 O -0.00349 0.02710 -0.00656 29 O -0.00601 -0.03626 -0.36542 30 O -0.00107 0.01409 0.52754 31 O -0.46300 0.00595 -0.68633 32 O 0.46323 0.00386 -0.68560 33 O -0.00022 -0.00723 0.01018 34 O -0.02031 -0.01524 0.47824 35 O -0.01135 0.01711 -0.02083 36 O 0.00887 0.02073 -0.03375 37 O 0.00156 -0.00091 0.04905 38 O 0.00037 -0.00873 -0.03338 39 O -0.01343 0.00536 -0.00111 40 O 0.02007 0.00072 -0.00259 41 O -0.00035 -0.00051 -0.04257 42 O -0.00034 -0.00680 0.00104 43 O -0.05582 -0.05090 -0.00533 44 O -0.00077 0.01545 1.35931 45 O -0.00396 0.00691 1.36259 46 O 0.00104 -0.00667 1.37709 47 Ru 0.00073 0.01091 1.67214 48 Ru 0.00070 -0.01650 -2.31122 49 Ru -0.00727 -0.01183 0.34637 50 Ru 0.02201 0.07797 -0.35201 51 Ru -0.00827 0.00443 0.00267 52 Ru 0.00691 0.00569 0.02342 53 Ru 0.00578 -0.00280 -0.02422 54 Ru 0.00025 0.05435 -0.01550 55 Ru -0.00005 -0.00266 1.70500 56 Ru 0.00265 0.01574 -2.31022 57 Ru -0.00224 0.03662 0.45208 58 Ru 0.02891 0.01805 -0.30673 59 Ru -0.00594 -0.01553 0.01354 60 Ru 0.00577 -0.01086 -0.00755 61 Ru 0.00668 -0.02554 -0.04924 62 Ru 0.00088 -0.00977 1.69276 63 Ru -0.00084 -0.00057 -2.29837 64 Ru 0.00474 -0.05060 0.32232 65 Ru 0.01720 -0.09449 -0.39048 66 Ru -0.00092 0.02751 -0.03361 67 Ru -0.00005 -0.00773 -0.04417 68 Ru -0.01389 -0.02027 -0.08578 69 O -0.00414 -0.00453 0.07163 70 O -0.00690 0.00451 0.01722 71 O -0.01540 0.01045 0.02429 72 O 0.02312 0.02763 -0.03088 73 Ni -0.00615 -0.03383 0.00776 74 Ni 0.00314 -0.00858 -0.00930 75 O -0.00423 0.02000 -0.12720 76 H -0.02757 0.03829 -0.03618 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O ORu ORu OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.194154 0.003193 20.167042 ( 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 0.020887 -0.027764 23.323069 ( 0.0000, 0.0000, 0.0000) 9 O 3.187281 -0.005181 22.676321 ( 0.0000, 0.0000, 0.0000) 10 O 1.235753 1.552192 21.411129 ( 0.0000, 0.0000, 0.0000) 11 O 5.149514 1.550130 21.418026 ( 0.0000, 0.0000, 0.0000) 12 O -0.001030 0.032433 25.756602 ( 0.0000, 0.0000, 0.0000) 13 O 4.438799 1.532587 24.586738 ( 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 3.194440 3.109120 20.175473 ( 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 0.007098 3.077227 23.407606 ( 0.0000, 0.0000, 0.0000) 23 O 3.189121 3.067597 22.738737 ( 0.0000, 0.0000, 0.0000) 24 O 1.246568 4.643561 21.421645 ( 0.0000, 0.0000, 0.0000) 25 O 5.141457 4.644814 21.425825 ( 0.0000, 0.0000, 0.0000) 26 O -0.172509 3.140732 25.880145 ( 0.0000, 0.0000, 0.0000) 27 O 4.426278 4.768648 24.553390 ( 0.0000, 0.0000, 0.0000) 28 O 1.979234 4.735513 24.610091 ( 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 3.195288 6.208324 20.169097 ( 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 0.029401 6.237752 23.305644 ( 0.0000, 0.0000, 0.0000) 38 O 3.185600 6.220761 22.670275 ( 0.0000, 0.0000, 0.0000) 39 O 1.246065 7.770962 21.383598 ( 0.0000, 0.0000, 0.0000) 40 O 5.137025 7.765800 21.395271 ( 0.0000, 0.0000, 0.0000) 41 O 0.011496 6.275318 25.726316 ( 0.0000, 0.0000, 0.0000) 42 O 4.432021 7.799640 24.560997 ( 0.0000, 0.0000, 0.0000) 43 O 1.984612 7.799579 24.569177 ( 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 -0.005411 -0.010840 21.403701 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194603 1.547787 21.445116 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210512 0.033899 24.854281 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016415 1.473387 24.614997 ( 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 -0.003977 3.106669 21.446361 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190984 4.673066 21.454186 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207659 3.225633 24.762407 ( 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 -0.006619 6.201342 21.439049 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186796 7.767902 21.442018 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210263 6.299253 24.903174 ( 0.0000, 0.0000, 0.0000) 69 O 3.215083 6.268821 26.583075 ( 0.0000, 0.0000, 0.0000) 70 O 3.315287 3.047216 26.446427 ( 0.0000, 0.0000, 0.0000) 71 O 3.211835 -0.032528 26.543947 ( 0.0000, 0.0000, 0.0000) 72 O 1.972812 1.568362 24.642458 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011666 7.758916 24.567698 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012019 4.760823 24.586413 ( 0.0000, 0.0000, 1.1000) 75 O 0.435182 3.096173 27.177237 ( 0.0000, 0.0000, 0.0000) 76 H -0.286738 3.464924 27.732044 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:53:49 -3.42 +inf -537.195602 3 1 +0.0000 iter: 2 15:54:44 -2.26 -2.07 -552.199243 3 1 +0.0000 iter: 3 15:55:40 -2.65 -1.54 -536.967593 4 1 +0.0000 iter: 4 15:56:35 -2.88 -2.22 -536.278057 3 1 +0.0000 iter: 5 15:57:30 -3.22 -2.81 -536.222848 3 1 +0.0000 iter: 6 15:58:26 -4.30 -2.90 -536.209564 3 1 +0.0000 iter: 7 15:59:21 -4.68 -3.40 -536.203428 3 1 +0.0000 iter: 8 16:00:16 -5.02 -3.74 -536.203148 2 1 +0.0000 iter: 9 16:01:12 -5.55 -3.61 -536.208045 2 1 +0.0000 iter: 10 16:02:07 -5.62 -3.36 -536.203002 2 1 +0.0000 iter: 11 16:03:02 -5.86 -4.03 -536.203079 2 1 +0.0000 iter: 12 16:03:57 -6.41 -4.05 -536.202980 2 1 +0.0000 Converged after 12 iterations. Dipole moment: (-55.620332, -48.044639, -0.152477) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000012) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000015) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000009) 74 Ni ( 0.000000, 0.000000, 0.000012) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.058749 Potential: -564.139602 External: +0.000000 XC: -398.105097 Entropy (-ST): -0.427653 Local: +25.196796 -------------------------- Free energy: -536.416807 Extrapolated: -536.202980 Dipole-layer corrected work functions: 5.705859, 6.168461 eV Spin contamination: 0.000041 electrons Fermi level: -5.93716 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06075 0.30738 -6.06075 0.30738 0 347 -5.99783 0.25697 -5.99783 0.25697 0 348 -5.95395 0.19439 -5.95394 0.19438 0 349 -5.91456 0.12963 -5.91456 0.12963 1 346 -6.00646 0.26665 -6.00646 0.26665 1 347 -5.97045 0.22019 -5.97045 0.22019 1 348 -5.92942 0.15380 -5.92942 0.15380 1 349 -5.89136 0.09525 -5.89135 0.09525 No gap Forces in eV/Ang: 0 O -0.00427 0.03610 -0.35777 1 O 0.00131 -0.03154 0.49251 2 O -0.46380 -0.00496 -0.69018 3 O 0.46025 -0.00576 -0.68498 4 O 0.00384 0.00396 -0.00137 5 O -0.01139 0.07019 0.24963 6 O 0.00579 0.02204 -0.04960 7 O -0.01497 0.01906 -0.06179 8 O 0.00763 0.03185 0.00186 9 O -0.00522 0.00277 -0.00804 10 O -0.00387 0.01681 -0.00465 11 O 0.00399 0.02031 -0.00722 12 O 0.01244 -0.02689 0.01098 13 O -0.02043 -0.03564 -0.00011 14 O -0.00972 -0.01541 -0.38164 15 O -0.00091 0.00095 0.45094 16 O -0.47018 -0.00110 -0.69738 17 O 0.47033 0.00074 -0.69601 18 O -0.00157 -0.01515 0.00312 19 O -0.01908 -0.07693 0.38853 20 O -0.00945 -0.03107 -0.05958 21 O 0.00639 -0.04019 -0.06768 22 O -0.01099 -0.00381 0.00787 23 O 0.02058 0.03813 -0.00256 24 O -0.00551 0.00802 -0.00011 25 O -0.01150 0.01164 -0.00128 26 O 0.01080 0.01686 0.11780 27 O 0.06478 0.04808 -0.01025 28 O -0.01236 0.04785 -0.00622 29 O -0.00609 -0.03631 -0.36319 30 O -0.00114 0.01404 0.52712 31 O -0.46286 0.00595 -0.69222 32 O 0.46303 0.00395 -0.69143 33 O 0.00029 0.00157 0.00954 34 O -0.02087 -0.01588 0.48110 35 O -0.01061 0.01690 -0.02174 36 O 0.00831 0.02041 -0.03468 37 O -0.00574 -0.01591 0.07016 38 O 0.00113 -0.01010 -0.02938 39 O -0.01508 0.00149 -0.00396 40 O 0.02489 -0.00034 -0.00483 41 O -0.00325 0.01332 -0.04372 42 O 0.00174 0.01552 0.00968 43 O -0.06562 -0.05492 0.00071 44 O -0.00092 0.01587 1.36256 45 O -0.00394 0.00667 1.36561 46 O 0.00108 -0.00714 1.38080 47 Ru 0.00075 0.01082 1.67475 48 Ru 0.00084 -0.01692 -2.31333 49 Ru -0.00635 -0.01235 0.34387 50 Ru 0.02151 0.07572 -0.35409 51 Ru -0.01034 0.00525 -0.00351 52 Ru 0.01026 0.01750 0.03837 53 Ru 0.02047 0.01989 -0.04153 54 Ru -0.00732 0.03380 -0.03347 55 Ru 0.00003 -0.00294 1.70600 56 Ru 0.00248 0.01678 -2.31187 57 Ru -0.00204 0.03718 0.45146 58 Ru 0.02870 0.02265 -0.30781 59 Ru -0.01054 -0.01930 0.01433 60 Ru 0.00626 -0.03594 -0.00749 61 Ru -0.00523 -0.04133 -0.10819 62 Ru 0.00090 -0.00937 1.69466 63 Ru -0.00086 -0.00111 -2.30053 64 Ru 0.00584 -0.04851 0.31856 65 Ru 0.01687 -0.09563 -0.39111 66 Ru -0.00112 0.03120 -0.04724 67 Ru 0.00094 -0.00189 -0.05695 68 Ru -0.02525 -0.03618 -0.09799 69 O -0.00953 -0.01132 0.10905 70 O -0.01524 -0.00505 0.06171 71 O -0.03432 0.02323 0.03389 72 O 0.00566 0.04037 -0.04871 73 Ni -0.01129 -0.04496 0.01310 74 Ni 0.01126 0.00765 -0.00826 75 O 0.01257 0.05193 -0.20759 76 H -0.02819 0.04902 -0.06308 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO O Ni OORu O Ni O O O O Ru ORu OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.195015 0.001299 20.165876 ( 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 0.019582 -0.025810 23.324245 ( 0.0000, 0.0000, 0.0000) 9 O 3.188178 -0.005024 22.672750 ( 0.0000, 0.0000, 0.0000) 10 O 1.231923 1.555221 21.409809 ( 0.0000, 0.0000, 0.0000) 11 O 5.151712 1.554417 21.414752 ( 0.0000, 0.0000, 0.0000) 12 O 0.001300 0.037266 25.754698 ( 0.0000, 0.0000, 0.0000) 13 O 4.430627 1.526800 24.582808 ( 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 3.194411 3.110324 20.181002 ( 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 0.005864 3.084528 23.407312 ( 0.0000, 0.0000, 0.0000) 23 O 3.192519 3.075313 22.744960 ( 0.0000, 0.0000, 0.0000) 24 O 1.248375 4.642833 21.420938 ( 0.0000, 0.0000, 0.0000) 25 O 5.138770 4.645148 21.425160 ( 0.0000, 0.0000, 0.0000) 26 O -0.171188 3.140087 25.861827 ( 0.0000, 0.0000, 0.0000) 27 O 4.427446 4.774380 24.548232 ( 0.0000, 0.0000, 0.0000) 28 O 1.982171 4.739930 24.602977 ( 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 3.196644 6.212893 20.171266 ( 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 0.028889 6.244255 23.313254 ( 0.0000, 0.0000, 0.0000) 38 O 3.185493 6.223876 22.665279 ( 0.0000, 0.0000, 0.0000) 39 O 1.243568 7.773056 21.382954 ( 0.0000, 0.0000, 0.0000) 40 O 5.140863 7.766124 21.394952 ( 0.0000, 0.0000, 0.0000) 41 O 0.010991 6.278357 25.716152 ( 0.0000, 0.0000, 0.0000) 42 O 4.430052 7.799690 24.563037 ( 0.0000, 0.0000, 0.0000) 43 O 1.974749 7.787848 24.567319 ( 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 -0.005116 -0.009958 21.403685 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193791 1.547787 21.442853 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209731 0.034873 24.858193 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019870 1.479685 24.615428 ( 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 -0.003656 3.109065 21.444041 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191260 4.678597 21.455967 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210331 3.232506 24.767113 ( 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 -0.006478 6.201282 21.443530 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187203 7.768124 21.445195 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211168 6.303485 24.906978 ( 0.0000, 0.0000, 0.0000) 69 O 3.211793 6.264569 26.587520 ( 0.0000, 0.0000, 0.0000) 70 O 3.310222 3.049790 26.443470 ( 0.0000, 0.0000, 0.0000) 71 O 3.206482 -0.022140 26.549202 ( 0.0000, 0.0000, 0.0000) 72 O 1.989817 1.581557 24.626442 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.013072 7.762966 24.566420 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009429 4.762761 24.580682 ( 0.0000, 0.0000, 1.1000) 75 O 0.411165 3.099797 27.171315 ( 0.0000, 0.0000, 0.0000) 76 H -0.304798 3.498018 27.718680 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:06:29 -2.09 +inf -536.299458 2 1 +0.0000 iter: 2 16:07:24 -2.79 -2.52 -537.418443 3 1 +0.0000 iter: 3 16:08:20 -3.28 -2.07 -536.205222 2 1 +0.0000 iter: 4 16:09:15 -3.75 -2.95 -536.192752 2 1 -0.0000 iter: 5 16:10:10 -4.36 -3.01 -536.194540 3 1 +0.0000 iter: 6 16:11:06 -4.39 -3.03 -536.184277 3 1 -0.0000 iter: 7 16:12:01 -4.93 -3.23 -536.184039 2 1 +0.0000 iter: 8 16:12:56 -4.90 -3.31 -536.182869 2 1 -0.0000 iter: 9 16:13:52 -4.81 -3.24 -536.182558 2 1 -0.0000 iter: 10 16:14:47 -5.03 -3.40 -536.181587 2 1 -0.0000 iter: 11 16:15:42 -5.14 -3.43 -536.182290 2 1 +0.0000 iter: 12 16:16:38 -5.01 -3.46 -536.181226 2 1 +0.0000 iter: 13 16:17:33 -5.19 -3.60 -536.182053 2 1 +0.0000 iter: 14 16:18:28 -5.18 -3.57 -536.181146 2 1 +0.0000 iter: 15 16:19:24 -5.36 -3.70 -536.181621 2 1 +0.0000 iter: 16 16:20:19 -5.58 -3.72 -536.181079 2 1 +0.0000 iter: 17 16:21:14 -5.64 -3.75 -536.181402 2 1 +0.0000 iter: 18 16:22:10 -5.95 -3.81 -536.181041 2 1 +0.0000 iter: 19 16:23:05 -6.04 -3.82 -536.181299 2 1 +0.0000 iter: 20 16:24:00 -6.19 -3.84 -536.181006 2 1 +0.0000 iter: 21 16:24:56 -6.34 -3.89 -536.181190 2 1 +0.0000 iter: 22 16:25:51 -6.27 -3.87 -536.180899 2 1 +0.0000 iter: 23 16:26:46 -6.42 -3.93 -536.181001 2 1 +0.0000 iter: 24 16:27:42 -6.39 -3.94 -536.180742 2 1 +0.0000 iter: 25 16:28:37 -6.33 -3.96 -536.180838 2 1 +0.0000 iter: 26 16:29:32 -6.43 -4.02 -536.180626 2 1 +0.0000 Converged after 26 iterations. Dipole moment: (-56.199143, -49.387805, -0.149050) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000032) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, -0.000019) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000011) 74 Ni ( 0.000000, 0.000000, 0.000015) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.928622 Potential: -564.831106 External: +0.000000 XC: -398.239358 Entropy (-ST): -0.430092 Local: +25.176262 -------------------------- Free energy: -536.395672 Extrapolated: -536.180626 Dipole-layer corrected work functions: 5.706404, 6.158608 eV Spin contamination: 0.000055 electrons Fermi level: -5.93251 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05581 0.30724 -6.05581 0.30724 0 347 -5.99166 0.25517 -5.99166 0.25517 0 348 -5.95211 0.19892 -5.95210 0.19891 0 349 -5.90741 0.12570 -5.90741 0.12570 1 346 -6.00030 0.26503 -6.00030 0.26503 1 347 -5.96463 0.21844 -5.96463 0.21844 1 348 -5.92440 0.15319 -5.92440 0.15319 1 349 -5.88873 0.09803 -5.88873 0.09803 No gap Forces in eV/Ang: 0 O -0.00415 0.03142 -0.35653 1 O 0.00079 -0.03380 0.49740 2 O -0.46054 -0.00440 -0.68766 3 O 0.45668 -0.00553 -0.68268 4 O -0.00963 0.04281 0.04259 5 O -0.00880 0.07745 0.24208 6 O 0.00271 0.02862 -0.04647 7 O -0.01144 0.02468 -0.05539 8 O 0.04476 0.08865 -0.01740 9 O -0.02965 0.00330 0.11986 10 O 0.13854 -0.03011 0.01977 11 O -0.07438 -0.05447 0.04958 12 O 0.00532 -0.04022 0.03724 13 O 0.34970 0.16548 0.03613 14 O -0.01063 -0.01286 -0.37928 15 O -0.00088 0.00131 0.45149 16 O -0.46729 -0.00183 -0.69433 17 O 0.46794 -0.00042 -0.69297 18 O 0.00655 0.01216 -0.13647 19 O -0.01574 -0.07243 0.34366 20 O -0.01264 -0.03238 -0.05495 21 O 0.01017 -0.04019 -0.06102 22 O 0.01308 -0.15953 -0.04737 23 O 0.01292 -0.13466 -0.21983 24 O -0.04737 0.07482 0.03361 25 O 0.08828 0.04607 0.02970 26 O -0.00227 0.14709 0.26705 27 O 0.02175 0.04590 0.04972 28 O -0.10168 0.00308 0.09146 29 O -0.00604 -0.03515 -0.36193 30 O -0.00197 0.01515 0.53006 31 O -0.45991 0.00623 -0.68910 32 O 0.45963 0.00446 -0.68854 33 O -0.02511 -0.06747 -0.08304 34 O -0.01832 -0.03091 0.52274 35 O -0.00802 0.01569 -0.02788 36 O 0.00597 0.01898 -0.03898 37 O -0.01985 -0.10444 -0.24544 38 O 0.02334 -0.03479 0.18350 39 O 0.07270 -0.04854 0.03064 40 O -0.08286 0.00088 0.01400 41 O -0.00420 -0.08793 0.18384 42 O 0.03334 0.10765 0.01222 43 O 0.32830 0.33656 0.05364 44 O -0.00005 0.01584 1.34257 45 O -0.00451 0.00671 1.34539 46 O 0.00144 -0.00891 1.36187 47 Ru 0.00080 0.01075 1.68096 48 Ru 0.00148 -0.01688 -2.31628 49 Ru -0.00463 -0.01315 0.32515 50 Ru 0.01997 0.07166 -0.35646 51 Ru -0.03829 0.05008 0.02109 52 Ru 0.01412 0.10707 0.13540 53 Ru -0.07886 -0.06376 -0.03177 54 Ru 0.04004 -0.04807 -0.18563 55 Ru 0.00008 -0.00275 1.71348 56 Ru 0.00183 0.01841 -2.31642 57 Ru -0.00220 0.03941 0.49679 58 Ru 0.02849 0.03087 -0.30358 59 Ru -0.04131 0.01258 0.04030 60 Ru -0.00289 -0.15603 -0.03126 61 Ru 0.02711 -0.00733 -0.45918 62 Ru 0.00105 -0.00904 1.70315 63 Ru -0.00069 -0.00170 -2.30691 64 Ru 0.00824 -0.04081 0.32844 65 Ru 0.01665 -0.10028 -0.38085 66 Ru 0.00627 0.04099 -0.04756 67 Ru 0.00799 0.08714 -0.14270 68 Ru -0.09616 -0.12806 -0.03159 69 O 0.03772 0.03777 0.01214 70 O 0.06947 -0.02512 0.40206 71 O -0.03058 -0.08531 -0.09155 72 O -0.54098 -0.24452 0.16480 73 Ni -0.09130 -0.01486 0.00672 74 Ni 0.07678 0.03608 -0.00630 75 O -0.12016 -0.05516 0.21064 76 H 0.04850 -0.06531 -0.16664 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OO Ni OORu O O Ni O O O O Ru ORu OO ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.194240 0.003032 20.167048 ( 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 0.020861 -0.027296 23.323227 ( 0.0000, 0.0000, 0.0000) 9 O 3.187239 -0.005285 22.675886 ( 0.0000, 0.0000, 0.0000) 10 O 1.235442 1.552685 21.411156 ( 0.0000, 0.0000, 0.0000) 11 O 5.149796 1.550756 21.417863 ( 0.0000, 0.0000, 0.0000) 12 O -0.000768 0.032486 25.756461 ( 0.0000, 0.0000, 0.0000) 13 O 4.438009 1.531807 24.586388 ( 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 3.194415 3.109021 20.175844 ( 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 0.006926 3.078104 23.408094 ( 0.0000, 0.0000, 0.0000) 23 O 3.189607 3.068470 22.739352 ( 0.0000, 0.0000, 0.0000) 24 O 1.246642 4.643474 21.421823 ( 0.0000, 0.0000, 0.0000) 25 O 5.141168 4.644849 21.426015 ( 0.0000, 0.0000, 0.0000) 26 O -0.171731 3.140740 25.878736 ( 0.0000, 0.0000, 0.0000) 27 O 4.427103 4.769600 24.552983 ( 0.0000, 0.0000, 0.0000) 28 O 1.979377 4.736207 24.609502 ( 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 3.195398 6.208531 20.169409 ( 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 0.029248 6.238489 23.306542 ( 0.0000, 0.0000, 0.0000) 38 O 3.185649 6.220901 22.669479 ( 0.0000, 0.0000, 0.0000) 39 O 1.245747 7.771155 21.383606 ( 0.0000, 0.0000, 0.0000) 40 O 5.137588 7.765805 21.395281 ( 0.0000, 0.0000, 0.0000) 41 O 0.011365 6.275282 25.724801 ( 0.0000, 0.0000, 0.0000) 42 O 4.431872 7.799895 24.561264 ( 0.0000, 0.0000, 0.0000) 43 O 1.983365 7.798219 24.568935 ( 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 -0.005525 -0.010620 21.403648 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194627 1.547944 21.445196 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210257 0.033866 24.854372 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016631 1.474478 24.614851 ( 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 -0.004070 3.106758 21.446607 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191052 4.673132 21.454098 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208234 3.226194 24.762360 ( 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 -0.006624 6.201546 21.439055 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186898 7.767890 21.441686 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210200 6.299194 24.902864 ( 0.0000, 0.0000, 0.0000) 69 O 3.214818 6.268420 26.584126 ( 0.0000, 0.0000, 0.0000) 70 O 3.314762 3.047536 26.446588 ( 0.0000, 0.0000, 0.0000) 71 O 3.211009 -0.031530 26.544641 ( 0.0000, 0.0000, 0.0000) 72 O 1.973882 1.569741 24.640781 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011545 7.758935 24.567598 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011927 4.760951 24.585623 ( 0.0000, 0.0000, 1.1000) 75 O 0.432678 3.096351 27.176148 ( 0.0000, 0.0000, 0.0000) 76 H -0.288925 3.468424 27.730081 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:32:04 -2.17 +inf -536.504173 3 1 +0.0000 iter: 2 16:32:59 -2.64 -2.38 -540.118168 2 1 +0.0001 iter: 3 16:33:55 -3.02 -1.75 -536.244631 3 1 +0.0000