___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node430.cluster Date: Mon Jun 6 07:28:57 2022 Arch: x86_64 Pid: 22226 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization 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 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2898519.016369 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.62 MiB Calculator: 235.16 MiB Density: 6.67 MiB Arrays: 2.10 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 226.67 MiB Arrays psit_nG: 148.36 MiB Eigensolver: 77.23 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 1360 Number of bands in calculation: 422 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 422 bands from LCAO basis set H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196356 -0.002149 20.169643 ( 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 -0.001239 0.031336 23.339566 ( 0.0000, 0.0000, 0.0000) 9 O 3.197024 0.012883 22.708673 ( 0.0000, 0.0000, 0.0000) 10 O 1.243418 1.551358 21.408476 ( 0.0000, 0.0000, 0.0000) 11 O 5.147482 1.551174 21.408032 ( 0.0000, 0.0000, 0.0000) 12 O 0.005237 0.064164 25.788622 ( 0.0000, 0.0000, 0.0000) 13 O 4.417993 1.553928 24.666403 ( 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 3.195952 3.107473 20.171185 ( 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 -0.001075 3.074458 23.339261 ( 0.0000, 0.0000, 0.0000) 23 O 3.196213 3.090688 22.704740 ( 0.0000, 0.0000, 0.0000) 24 O 1.246226 4.658511 21.416725 ( 0.0000, 0.0000, 0.0000) 25 O 5.143190 4.657407 21.416129 ( 0.0000, 0.0000, 0.0000) 26 O 0.005955 3.041895 25.788336 ( 0.0000, 0.0000, 0.0000) 27 O 4.430413 4.659337 24.568080 ( 0.0000, 0.0000, 0.0000) 28 O 1.979970 4.660424 24.562922 ( 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 3.194555 6.216369 20.178269 ( 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 -0.003116 6.214878 23.342036 ( 0.0000, 0.0000, 0.0000) 38 O 3.202286 6.216248 22.684155 ( 0.0000, 0.0000, 0.0000) 39 O 1.246233 7.771336 21.417324 ( 0.0000, 0.0000, 0.0000) 40 O 5.143505 7.772120 21.416696 ( 0.0000, 0.0000, 0.0000) 41 O -0.075739 6.213503 25.836011 ( 0.0000, 0.0000, 0.0000) 42 O 4.429439 7.768655 24.571426 ( 0.0000, 0.0000, 0.0000) 43 O 1.979894 7.770485 24.566492 ( 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 -0.002498 -0.013114 21.432030 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195123 1.551563 21.451890 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200292 -0.033603 24.861159 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003483 1.552872 24.698182 ( 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 -0.002608 3.117167 21.431390 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193599 4.658398 21.448573 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200636 3.136873 24.861015 ( 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 -0.002888 6.215131 21.478294 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193990 7.773473 21.449267 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.218840 6.214234 24.832455 ( 0.0000, 0.0000, 0.0000) 69 O 3.147591 6.207116 26.530710 ( 0.0000, 0.0000, 0.0000) 70 O 3.189433 3.151118 26.553481 ( 0.0000, 0.0000, 0.0000) 71 O 3.198273 -0.037648 26.553959 ( 0.0000, 0.0000, 0.0000) 72 O 1.982042 1.552648 24.666024 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009609 7.801680 24.584645 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010155 4.628816 24.583937 ( 0.0000, 0.0000, 2.8000) 75 H 0.682468 6.211566 26.453813 ( 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 07:31:11 +0.45 +inf -672.241045 3 1 +0.0515 iter: 2 07:32:18 +0.29 -1.07 -1201.559654 32 1 +0.1047 iter: 3 07:33:24 -0.07 -0.84 -637.934864 37 1 +1.2435 iter: 4 07:34:30 -0.69 -1.12 -570.708311 37 1 +0.6576 iter: 5 07:35:36 -0.54 -1.24 -662.735785 36 1 +1.7973 iter: 6 07:36:42 -0.60 -1.14 -606.270797 3 1 +0.0555 iter: 7 07:37:48 -1.33 -1.23 -561.089186 38 1 +0.1490 iter: 8 07:38:55 -1.23 -1.34 -547.435003 38 1 +1.1311 iter: 9 07:40:01 -1.40 -1.42 -540.934734 33 1 +1.4990 iter: 10 07:41:06 -1.76 -1.47 -539.817174 3 1 +1.3060 iter: 11 07:42:12 -2.10 -1.47 -534.975300 4 1 +1.9472 iter: 12 07:43:18 -2.00 -1.53 -534.956594 4 1 +2.2536 iter: 13 07:44:25 -1.95 -1.53 -544.709133 4 1 +2.8326 iter: 14 07:45:31 -1.63 -1.45 -543.749699 3 1 +1.5152 iter: 15 07:46:37 -1.93 -1.43 -534.177461 4 1 +2.0793 iter: 16 07:47:43 -2.11 -1.63 -533.584530 33 1 +2.1090 iter: 17 07:48:49 -2.14 -1.69 -533.939106 37 1 +1.9691 iter: 18 07:49:55 -2.14 -1.70 -536.875173 37 1 +1.9707 iter: 19 07:51:01 -2.19 -1.60 -532.786432 4 1 +1.8127 iter: 20 07:52:07 -2.28 -1.92 -533.799548 4 1 +1.6024 iter: 21 07:53:13 -2.58 -1.97 -532.891227 3 1 +1.8303 iter: 22 07:54:18 -2.61 -2.10 -533.805875 4 1 +1.4355 iter: 23 07:55:25 -2.75 -2.04 -533.043706 4 1 +1.5934 iter: 24 07:56:31 -2.72 -2.16 -533.214974 2 1 +1.7440 iter: 25 07:57:37 -2.94 -2.03 -532.665797 3 1 +1.6039 iter: 26 07:58:43 -3.41 -2.31 -532.760731 3 1 +1.5650 iter: 27 07:59:49 -3.82 -2.25 -532.419335 3 1 +1.6229 iter: 28 08:00:56 -4.01 -2.46 -532.368590 2 1 +1.6286 iter: 29 08:02:02 -4.03 -2.52 -532.392739 3 1 +1.5856 iter: 30 08:03:08 -3.48 -2.50 -532.233278 3 1 +1.5533 iter: 31 08:04:15 -3.80 -2.93 -532.258805 3 1 +1.5582 iter: 32 08:05:21 -4.11 -2.91 -532.251482 3 1 +1.5235 iter: 33 08:06:27 -4.16 -3.01 -532.269432 3 1 +1.4809 iter: 34 08:07:33 -4.25 -2.95 -532.242728 3 1 +1.4799 iter: 35 08:08:39 -4.75 -3.09 -532.244448 2 1 +1.4702 iter: 36 08:09:45 -4.82 -3.14 -532.245871 3 1 +1.4563 iter: 37 08:10:51 -4.90 -3.17 -532.246743 2 1 +1.4454 iter: 38 08:11:57 -4.83 -3.25 -532.257274 3 1 +1.4190 iter: 39 08:13:03 -5.59 -3.29 -532.252978 2 1 +1.4167 iter: 40 08:14:09 -5.59 -3.41 -532.259428 3 1 +1.4002 iter: 41 08:15:15 -5.53 -3.22 -532.256290 3 1 +1.3858 iter: 42 08:16:21 -5.25 -3.51 -532.259175 2 1 +1.3532 iter: 43 08:17:27 -5.32 -3.50 -532.253451 2 1 +1.3517 iter: 44 08:18:33 -5.76 -3.68 -532.256821 2 1 +1.3349 iter: 45 08:19:39 -5.70 -3.86 -532.257626 2 1 +1.3104 iter: 46 08:20:45 -5.64 -3.93 -532.257781 2 1 +1.2950 iter: 47 08:21:51 -5.80 -3.75 -532.259776 2 1 +1.2755 iter: 48 08:22:57 -5.92 -3.91 -532.261285 2 1 +1.2607 iter: 49 08:24:03 -6.01 -3.96 -532.262376 2 1 +1.2450 iter: 50 08:25:09 -6.05 -4.33 -532.262640 2 1 +1.2324 iter: 51 08:26:15 -6.03 -4.35 -532.264621 2 1 +1.2113 iter: 52 08:27:21 -6.16 -4.33 -532.264505 2 1 +1.2040 iter: 53 08:28:27 -6.26 -4.44 -532.264967 2 1 +1.1958 iter: 54 08:29:33 -6.41 -4.43 -532.265360 2 1 +1.1867 iter: 55 08:30:39 -6.46 -4.54 -532.265820 2 1 +1.1767 iter: 56 08:31:45 -6.22 -4.37 -532.267089 2 1 +1.1557 iter: 57 08:32:51 -5.75 -4.59 -532.268716 2 1 +1.1242 iter: 58 08:33:57 -5.50 -4.39 -532.271813 2 1 +1.0816 iter: 59 08:35:03 -5.36 -4.64 -532.273714 2 1 +1.0479 iter: 60 08:36:09 -5.59 -4.61 -532.273962 2 1 +1.0362 iter: 61 08:37:15 -5.74 -4.48 -532.274439 2 1 +1.0222 iter: 62 08:38:21 -5.85 -4.44 -532.276096 2 1 +0.9982 iter: 63 08:39:27 -5.97 -4.48 -532.274806 2 1 +1.0092 iter: 64 08:40:33 -6.02 -4.21 -532.276317 2 1 +0.9879 iter: 65 08:41:39 -6.20 -4.45 -532.276504 2 1 +0.9870 iter: 66 08:42:45 -6.35 -4.34 -532.275596 2 1 +0.9981 iter: 67 08:43:51 -6.34 -4.26 -532.277913 2 1 +0.9785 iter: 68 08:44:57 -5.69 -4.10 -532.279508 2 1 +0.9449 iter: 69 08:46:03 -5.78 -4.57 -532.279327 2 1 +0.9383 iter: 70 08:47:09 -5.83 -4.50 -532.280369 2 1 +0.9233 iter: 71 08:48:15 -5.84 -4.46 -532.282531 2 1 +0.8966 iter: 72 08:49:21 -5.92 -4.53 -532.280858 2 1 +0.9060 iter: 73 08:50:27 -6.25 -4.47 -532.279726 2 1 +0.9168 iter: 74 08:51:33 -4.96 -4.48 -532.288847 2 1 +0.8150 iter: 75 08:52:39 -5.19 -4.28 -532.289632 2 1 +0.8006 iter: 76 08:53:45 -5.16 -4.22 -532.292297 2 1 +0.7591 iter: 77 08:54:51 -4.72 -4.41 -532.276099 2 1 +0.8697 iter: 78 08:55:57 -5.06 -4.11 -532.283229 2 1 +0.8661 iter: 79 08:57:03 -5.54 -4.45 -532.285030 2 1 +0.8464 iter: 80 08:58:09 -5.23 -4.39 -532.290427 2 1 +0.7851 iter: 81 08:59:15 -4.96 -4.47 -532.294046 2 1 +0.7360 iter: 82 09:00:21 -5.04 -4.41 -532.296199 2 1 +0.7020 iter: 83 09:01:27 -5.15 -4.51 -532.300115 2 1 +0.6601 iter: 84 09:02:33 -5.45 -4.08 -532.297867 2 1 +0.6631 iter: 85 09:03:39 -5.04 -4.39 -532.288691 2 1 +0.7295 iter: 86 09:04:45 -4.72 -4.23 -532.299193 2 1 +0.6510 iter: 87 09:05:51 -4.71 -4.47 -532.303369 2 1 +0.5957 iter: 88 09:07:02 -4.85 -4.40 -532.306173 2 1 +0.5509 iter: 89 09:08:08 -4.93 -4.37 -532.308300 2 1 +0.5096 iter: 90 09:09:15 -5.31 -4.20 -532.307525 2 1 +0.5199 iter: 91 09:10:21 -5.35 -4.28 -532.304449 2 1 +0.5483 iter: 92 09:11:26 -5.39 -4.30 -532.302449 2 1 +0.5731 iter: 93 09:12:33 -5.58 -4.23 -532.305758 2 1 +0.5471 iter: 94 09:13:39 -5.38 -4.42 -532.307347 2 1 +0.5177 iter: 95 09:14:45 -5.22 -4.19 -532.309212 2 1 +0.4815 iter: 96 09:15:51 -5.30 -4.37 -532.310151 2 1 +0.4672 iter: 97 09:16:57 -5.76 -4.28 -532.310395 2 1 +0.4689 iter: 98 09:18:03 -6.28 -4.11 -532.310475 2 1 +0.4627 iter: 99 09:19:09 -6.04 -4.16 -532.310200 2 1 +0.4509 iter: 100 09:20:15 -6.29 -4.34 -532.310506 2 1 +0.4527 iter: 101 09:21:21 -6.54 -4.17 -532.311060 2 1 +0.4563 iter: 102 09:22:27 -6.31 -3.91 -532.310670 2 1 +0.4473 iter: 103 09:23:33 -5.88 -4.50 -532.311393 2 1 +0.4274 iter: 104 09:24:39 -5.83 -4.33 -532.311512 2 1 +0.4134 iter: 105 09:25:46 -5.84 -4.43 -532.311716 2 1 +0.3964 iter: 106 09:26:52 -5.87 -4.56 -532.312261 2 1 +0.3853 iter: 107 09:27:58 -6.05 -4.47 -532.312227 2 1 +0.3744 iter: 108 09:29:04 -5.99 -4.50 -532.311653 2 1 +0.3590 iter: 109 09:30:11 -6.26 -4.68 -532.312379 2 1 +0.3542 iter: 110 09:31:17 -6.48 -4.66 -532.312276 2 1 +0.3460 iter: 111 09:32:23 -6.82 -4.77 -532.312375 2 1 +0.3424 iter: 112 09:33:29 -6.93 -4.74 -532.312423 2 1 +0.3349 iter: 113 09:34:35 -6.49 -4.79 -532.312782 2 1 +0.3383 iter: 114 09:35:42 -6.64 -4.69 -532.312803 2 1 +0.3374 iter: 115 09:36:48 -6.70 -4.74 -532.313023 2 1 +0.3330 iter: 116 09:37:54 -6.67 -4.79 -532.313080 2 1 +0.3244 iter: 117 09:39:01 -6.78 -4.84 -532.313432 2 1 +0.3180 iter: 118 09:40:07 -6.93 -4.85 -532.313370 2 1 +0.3146 iter: 119 09:41:13 -7.10 -4.77 -532.313362 2 1 +0.3115 iter: 120 09:42:19 -7.12 -4.65 -532.313529 2 1 +0.3062 iter: 121 09:43:26 -6.80 -4.63 -532.314091 2 1 +0.2937 iter: 122 09:44:32 -6.77 -4.72 -532.314014 2 1 +0.2868 iter: 123 09:45:38 -6.41 -4.65 -532.314532 2 1 +0.2777 iter: 124 09:46:45 -6.62 -4.54 -532.314403 2 1 +0.2733 iter: 125 09:47:51 -6.45 -4.52 -532.315526 2 1 +0.2528 iter: 126 09:48:57 -6.18 -4.71 -532.316207 2 1 +0.2314 iter: 127 09:50:03 -6.25 -4.64 -532.316353 2 1 +0.2188 iter: 128 09:51:09 -6.32 -4.56 -532.316499 2 1 +0.2103 iter: 129 09:52:15 -6.01 -4.49 -532.314989 2 1 +0.2261 iter: 130 09:53:22 -6.37 -4.53 -532.315380 2 1 +0.2296 iter: 131 09:54:28 -6.23 -4.24 -532.314889 2 1 +0.2377 iter: 132 09:55:34 -5.68 -4.60 -532.317457 2 1 +0.2011 iter: 133 09:56:40 -5.94 -4.64 -532.317891 2 1 +0.1803 iter: 134 09:57:47 -5.63 -4.56 -532.314834 2 1 +0.2123 iter: 135 09:58:53 -5.99 -4.45 -532.315265 2 1 +0.2293 iter: 136 09:59:59 -6.00 -4.43 -532.317229 2 1 +0.2136 iter: 137 10:01:05 -6.26 -4.30 -532.316505 2 1 +0.2096 iter: 138 10:02:11 -5.84 -4.65 -532.317271 2 1 +0.1863 iter: 139 10:03:17 -5.80 -4.43 -532.317738 2 1 +0.1672 iter: 140 10:04:24 -5.80 -4.41 -532.316710 2 1 +0.1769 iter: 141 10:05:30 -6.06 -4.47 -532.316387 2 1 +0.1896 iter: 142 10:06:36 -6.15 -4.52 -532.315648 2 1 +0.2087 iter: 143 10:07:42 -6.17 -4.51 -532.315506 2 1 +0.2228 iter: 144 10:08:48 -6.07 -4.54 -532.316695 2 1 +0.2131 iter: 145 10:09:55 -5.60 -4.63 -532.317790 2 1 +0.1758 iter: 146 10:11:01 -5.70 -4.41 -532.317632 2 1 +0.1719 iter: 147 10:12:07 -6.11 -4.44 -532.316996 2 1 +0.1769 iter: 148 10:13:13 -6.41 -4.45 -532.316564 2 1 +0.1834 iter: 149 10:14:19 -6.84 -4.46 -532.316894 2 1 +0.1820 iter: 150 10:15:26 -5.80 -4.42 -532.317250 2 1 +0.1745 iter: 151 10:16:32 -6.08 -4.52 -532.317370 2 1 +0.1608 iter: 152 10:17:38 -6.26 -4.47 -532.317499 2 1 +0.1551 iter: 153 10:18:44 -6.65 -4.34 -532.317678 2 1 +0.1480 iter: 154 10:19:50 -6.77 -4.47 -532.317392 2 1 +0.1456 iter: 155 10:20:56 -6.44 -4.61 -532.317673 2 1 +0.1395 iter: 156 10:22:03 -6.50 -4.51 -532.318729 2 1 +0.1239 iter: 157 10:23:09 -6.12 -4.49 -532.316422 2 1 +0.1363 iter: 158 10:24:15 -6.30 -4.30 -532.316406 2 1 +0.1423 iter: 159 10:25:21 -6.54 -4.54 -532.316717 2 1 +0.1426 iter: 160 10:26:27 -6.77 -4.65 -532.317044 2 1 +0.1341 iter: 161 10:27:33 -7.07 -4.64 -532.316972 2 1 +0.1315 iter: 162 10:28:39 -6.60 -4.73 -532.317279 2 1 +0.1286 iter: 163 10:29:45 -6.43 -4.49 -532.316618 2 1 +0.1337 iter: 164 10:30:51 -6.69 -4.63 -532.316579 2 1 +0.1388 iter: 165 10:31:57 -6.17 -4.82 -532.317327 2 1 +0.1288 iter: 166 10:33:03 -6.57 -4.52 -532.317430 2 1 +0.1194 iter: 167 10:34:09 -7.06 -4.83 -532.317521 2 1 +0.1152 iter: 168 10:35:15 -6.66 -4.80 -532.318330 2 1 +0.1007 iter: 169 10:36:21 -6.58 -4.68 -532.318900 2 1 +0.0908 iter: 170 10:37:28 -6.58 -4.44 -532.319386 2 1 +0.0775 iter: 171 10:38:34 -6.40 -4.37 -532.318393 2 1 +0.0818 iter: 172 10:39:40 -6.51 -4.53 -532.318582 2 1 +0.0888 iter: 173 10:40:47 -5.72 -4.71 -532.316131 2 1 +0.1172 iter: 174 10:41:53 -5.91 -4.59 -532.316941 2 1 +0.1478 iter: 175 10:42:59 -5.85 -4.66 -532.315407 2 1 +0.1678 iter: 176 10:44:05 -6.07 -4.61 -532.316029 2 1 +0.1646 iter: 177 10:45:11 -5.75 -4.64 -532.317310 2 1 +0.1344 iter: 178 10:46:17 -5.94 -4.89 -532.317991 2 1 +0.1156 iter: 179 10:47:23 -6.17 -4.87 -532.318261 2 1 +0.0996 iter: 180 10:48:29 -6.44 -4.83 -532.318287 2 1 +0.1032 iter: 181 10:49:35 -6.60 -4.73 -532.318575 2 1 +0.0915 iter: 182 10:50:41 -6.81 -4.67 -532.318662 2 1 +0.0888 iter: 183 10:51:47 -6.48 -4.68 -532.317918 2 1 +0.1099 iter: 184 10:52:53 -6.59 -4.62 -532.317720 1 1 +0.1176 iter: 185 10:54:00 -6.77 -4.69 -532.317585 2 1 +0.1202 iter: 186 10:55:06 -6.15 -4.77 -532.318877 2 1 +0.0757 iter: 187 10:56:12 -6.38 -4.85 -532.318896 2 1 +0.0590 iter: 188 10:57:18 -6.65 -4.78 -532.318759 2 1 +0.0572 iter: 189 10:58:24 -6.77 -4.52 -532.318461 2 1 +0.0790 iter: 190 10:59:31 -6.74 -4.61 -532.318168 2 1 +0.0865 iter: 191 11:00:37 -6.66 -4.71 -532.318889 2 1 +0.0567 iter: 192 11:01:43 -6.55 -4.82 -532.319381 2 1 +0.0263 iter: 193 11:02:49 -6.63 -4.78 -532.319515 2 1 +0.0137 iter: 194 11:03:55 -6.85 -4.75 -532.319760 2 1 +0.0081 iter: 195 11:05:01 -6.99 -4.70 -532.320324 2 1 -0.0069 iter: 196 11:06:08 -6.68 -4.48 -532.320369 2 1 -0.0086 iter: 197 11:07:14 -6.53 -4.68 -532.319554 2 1 +0.0001 iter: 198 11:08:20 -6.70 -4.66 -532.320562 2 1 -0.0162 iter: 199 11:09:26 -6.74 -4.60 -532.319887 2 1 -0.0208 iter: 200 11:10:33 -5.86 -4.47 -532.322572 2 1 -0.0596 iter: 201 11:11:39 -6.03 -4.70 -532.322470 2 1 -0.0710 iter: 202 11:12:45 -6.22 -4.59 -532.323157 2 1 -0.0871 iter: 203 11:13:51 -6.28 -4.55 -532.324413 2 1 -0.1162 iter: 204 11:14:57 -6.19 -4.47 -532.325047 2 1 -0.1371 iter: 205 11:16:03 -6.26 -4.45 -532.323864 2 1 -0.1253 iter: 206 11:17:09 -6.00 -4.49 -532.321514 2 1 -0.0811 iter: 207 11:18:15 -6.23 -4.49 -532.322261 2 1 -0.0753 iter: 208 11:19:21 -6.24 -4.54 -532.323053 2 1 -0.0892 iter: 209 11:20:27 -5.59 -4.58 -532.323818 2 1 -0.1323 iter: 210 11:21:33 -5.53 -4.22 -532.325878 2 1 -0.1856 iter: 211 11:22:40 -5.77 -4.35 -532.326239 2 1 -0.2067 iter: 212 11:23:46 -5.79 -4.32 -532.325909 2 1 -0.1961 iter: 213 11:24:52 -5.97 -4.39 -532.325150 2 1 -0.1718 iter: 214 11:25:58 -5.95 -4.36 -532.327242 2 1 -0.2031 iter: 215 11:27:04 -6.49 -4.36 -532.327288 2 1 -0.2122 iter: 216 11:28:10 -6.40 -4.33 -532.328098 2 1 -0.2362 iter: 217 11:29:17 -6.45 -4.25 -532.327787 2 1 -0.2358 iter: 218 11:30:23 -6.76 -4.24 -532.328009 2 1 -0.2391 iter: 219 11:31:29 -5.83 -4.22 -532.331581 2 1 -0.3111 iter: 220 11:32:35 -5.21 -4.26 -532.324182 2 1 -0.2145 iter: 221 11:33:41 -4.58 -4.11 -532.338800 2 1 -0.4384 iter: 222 11:34:47 -4.69 -3.69 -532.341787 2 1 -0.5540 iter: 223 11:35:53 -4.68 -4.12 -532.334206 2 1 -0.4698 iter: 224 11:36:59 -4.93 -3.95 -532.328357 2 1 -0.3361 iter: 225 11:38:05 -5.10 -4.08 -532.326255 2 1 -0.2512 iter: 226 11:39:11 -5.36 -4.15 -532.327594 2 1 -0.2434 iter: 227 11:40:18 -5.66 -4.27 -532.328065 2 1 -0.2292 iter: 228 11:41:24 -5.83 -4.18 -532.326442 2 1 -0.2093 iter: 229 11:42:30 -6.04 -4.21 -532.325275 2 1 -0.1804 iter: 230 11:43:36 -5.61 -4.21 -532.327066 2 1 -0.2176 iter: 231 11:44:42 -5.12 -3.90 -532.333208 2 1 -0.3470 iter: 232 11:45:49 -4.94 -4.39 -532.335120 2 1 -0.4167 iter: 233 11:46:55 -5.17 -4.28 -532.334809 2 1 -0.4161 iter: 234 11:48:01 -5.41 -4.16 -532.338695 2 1 -0.4765 iter: 235 11:49:07 -5.14 -4.10 -532.344368 2 1 -0.5775 iter: 236 11:50:13 -5.03 -4.12 -532.335315 2 1 -0.4743 iter: 237 11:51:19 -5.24 -4.02 -532.335565 2 1 -0.4547 iter: 238 11:52:25 -5.04 -3.91 -532.345894 2 1 -0.5887 iter: 239 11:53:31 -4.73 -4.19 -532.354652 2 1 -0.7724 iter: 240 11:54:37 -4.90 -3.98 -532.354981 2 1 -0.7744 iter: 241 11:55:43 -5.38 -3.78 -532.354518 2 1 -0.7705 iter: 242 11:56:49 -5.90 -3.79 -532.355008 2 1 -0.7787 iter: 243 11:57:56 -6.29 -3.78 -532.354481 2 1 -0.7736 iter: 244 11:59:03 -5.04 -3.84 -532.361528 2 1 -0.9024 iter: 245 12:00:09 -4.29 -3.91 -532.364075 3 1 -1.1492 iter: 246 12:01:15 -4.41 -4.01 -532.374184 2 1 -1.2804 iter: 247 12:02:21 -4.74 -3.67 -532.376764 2 1 -1.2409 iter: 248 12:03:27 -5.09 -3.66 -532.377909 3 1 -1.2358 iter: 249 12:04:33 -4.68 -3.53 -532.369000 2 1 -1.0772 iter: 250 12:05:39 -4.70 -3.71 -532.370409 3 1 -1.1470 iter: 251 12:06:45 -4.78 -3.95 -532.367167 2 1 -1.1500 iter: 252 12:07:51 -5.09 -3.82 -532.367687 2 1 -1.1021 iter: 253 12:08:57 -5.24 -3.88 -532.367248 2 1 -1.1006 iter: 254 12:10:03 -5.63 -4.00 -532.367337 2 1 -1.0725 iter: 255 12:11:10 -5.03 -3.83 -532.369796 2 1 -1.2012 iter: 256 12:12:16 -5.13 -4.01 -532.371284 2 1 -1.2122 iter: 257 12:13:22 -5.48 -4.11 -532.372018 2 1 -1.2124 iter: 258 12:14:28 -5.85 -4.02 -532.373020 2 1 -1.2009 iter: 259 12:15:34 -5.99 -4.07 -532.373595 2 1 -1.1795 iter: 260 12:16:41 -6.17 -4.26 -532.374769 2 1 -1.1800 iter: 261 12:17:47 -6.33 -4.30 -532.374622 2 1 -1.1701 iter: 262 12:18:53 -6.69 -4.31 -532.374606 2 1 -1.1672 iter: 263 12:19:59 -6.86 -4.30 -532.374544 2 1 -1.1602 iter: 264 12:21:05 -6.65 -4.19 -532.376157 2 1 -1.1597 iter: 265 12:22:11 -6.53 -3.80 -532.374679 2 1 -1.1577 iter: 266 12:23:17 -7.15 -4.30 -532.374688 2 1 -1.1568 iter: 267 12:24:23 -7.26 -4.31 -532.374926 2 1 -1.1596 iter: 268 12:25:29 -7.07 -4.31 -532.375284 2 1 -1.1535 iter: 269 12:26:36 -5.87 -4.38 -532.375938 2 1 -1.1173 iter: 270 12:27:42 -5.72 -4.33 -532.376425 2 1 -1.0826 iter: 271 12:28:48 -5.71 -4.48 -532.376414 2 1 -1.0570 iter: 272 12:29:55 -6.17 -4.49 -532.376279 2 1 -1.0638 iter: 273 12:31:01 -6.36 -4.39 -532.376432 2 1 -1.0482 iter: 274 12:32:07 -5.54 -4.43 -532.377115 2 1 -0.9962 iter: 275 12:33:13 -5.79 -4.05 -532.375820 2 1 -0.9767 iter: 276 12:34:19 -5.84 -4.35 -532.375432 2 1 -0.9520 iter: 277 12:35:25 -6.30 -4.45 -532.375526 2 1 -0.9528 iter: 278 12:36:31 -6.12 -4.39 -532.374915 2 1 -0.9321 iter: 279 12:37:37 -6.12 -4.39 -532.374661 2 1 -0.9156 iter: 280 12:38:44 -6.41 -4.45 -532.374949 2 1 -0.9259 iter: 281 12:39:50 -6.29 -4.41 -532.374717 2 1 -0.9069 iter: 282 12:40:56 -6.28 -4.41 -532.373971 2 1 -0.8892 iter: 283 12:42:02 -6.19 -4.38 -532.373624 2 1 -0.8704 iter: 284 12:43:09 -5.93 -4.38 -532.372750 2 1 -0.8409 iter: 285 12:44:15 -6.22 -4.37 -532.372657 2 1 -0.8315 iter: 286 12:45:21 -5.81 -4.30 -532.373683 2 1 -0.8681 iter: 287 12:46:27 -5.88 -4.29 -532.374532 2 1 -0.8997 iter: 288 12:47:33 -5.79 -4.41 -532.374301 2 1 -0.8737 iter: 289 12:48:39 -6.21 -4.34 -532.374820 2 1 -0.8903 iter: 290 12:49:45 -6.67 -4.69 -532.375125 2 1 -0.8908 iter: 291 12:50:51 -6.77 -4.81 -532.375107 2 1 -0.8851 iter: 292 12:51:57 -7.40 -4.96 -532.375160 2 1 -0.8854 Converged after 292 iterations. Dipole moment: (-55.953174, -50.710302, -0.338245) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.867322) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004226) 1 O ( 0.000000, 0.000000, -0.019681) 2 O ( 0.000000, 0.000000, 0.010478) 3 O ( 0.000000, 0.000000, 0.010477) 4 O ( 0.000000, 0.000000, 0.001785) 5 O ( 0.000000, 0.000000, -0.006409) 6 O ( 0.000000, 0.000000, 0.001391) 7 O ( 0.000000, 0.000000, 0.001475) 8 O ( 0.000000, 0.000000, 0.022685) 9 O ( 0.000000, 0.000000, 0.008182) 10 O ( 0.000000, 0.000000, 0.006888) 11 O ( 0.000000, 0.000000, 0.006284) 12 O ( 0.000000, 0.000000, -0.177061) 13 O ( 0.000000, 0.000000, -0.010924) 14 O ( 0.000000, 0.000000, 0.004182) 15 O ( 0.000000, 0.000000, -0.019675) 16 O ( 0.000000, 0.000000, 0.012994) 17 O ( 0.000000, 0.000000, 0.012978) 18 O ( 0.000000, 0.000000, 0.001600) 19 O ( 0.000000, 0.000000, -0.006299) 20 O ( 0.000000, 0.000000, 0.001189) 21 O ( 0.000000, 0.000000, 0.001131) 22 O ( 0.000000, 0.000000, 0.022275) 23 O ( 0.000000, 0.000000, 0.008119) 24 O ( 0.000000, 0.000000, -0.001950) 25 O ( 0.000000, 0.000000, -0.001734) 26 O ( 0.000000, 0.000000, -0.175967) 27 O ( 0.000000, 0.000000, 0.004962) 28 O ( 0.000000, 0.000000, 0.004247) 29 O ( 0.000000, 0.000000, 0.003629) 30 O ( 0.000000, 0.000000, -0.018931) 31 O ( 0.000000, 0.000000, 0.013017) 32 O ( 0.000000, 0.000000, 0.012997) 33 O ( 0.000000, 0.000000, 0.000976) 34 O ( 0.000000, 0.000000, 0.000553) 35 O ( 0.000000, 0.000000, 0.001169) 36 O ( 0.000000, 0.000000, 0.001110) 37 O ( 0.000000, 0.000000, 0.025645) 38 O ( 0.000000, 0.000000, 0.005346) 39 O ( 0.000000, 0.000000, -0.001963) 40 O ( 0.000000, 0.000000, -0.001704) 41 O ( 0.000000, 0.000000, 0.057429) 42 O ( 0.000000, 0.000000, 0.005518) 43 O ( 0.000000, 0.000000, 0.004802) 44 O ( 0.000000, 0.000000, -0.129814) 45 O ( 0.000000, 0.000000, -0.129576) 46 O ( 0.000000, 0.000000, -0.132174) 47 Ru ( 0.000000, 0.000000, 0.158834) 48 Ru ( 0.000000, 0.000000, -0.500801) 49 Ru ( 0.000000, 0.000000, 0.067987) 50 Ru ( 0.000000, 0.000000, -0.071357) 51 Ru ( 0.000000, 0.000000, 0.002005) 52 Ru ( 0.000000, 0.000000, 0.053379) 53 Ru ( 0.000000, 0.000000, 0.075450) 54 Ru ( 0.000000, 0.000000, -0.913843) 55 Ru ( 0.000000, 0.000000, 0.157969) 56 Ru ( 0.000000, 0.000000, -0.528041) 57 Ru ( 0.000000, 0.000000, 0.068302) 58 Ru ( 0.000000, 0.000000, -0.050191) 59 Ru ( 0.000000, 0.000000, 0.005186) 60 Ru ( 0.000000, 0.000000, 0.072184) 61 Ru ( 0.000000, 0.000000, 0.074137) 62 Ru ( 0.000000, 0.000000, 0.239060) 63 Ru ( 0.000000, 0.000000, -0.529255) 64 Ru ( 0.000000, 0.000000, 0.068676) 65 Ru ( 0.000000, 0.000000, -0.050091) 66 Ru ( 0.000000, 0.000000, -0.131515) 67 Ru ( 0.000000, 0.000000, 0.078302) 68 Ru ( 0.000000, 0.000000, 0.097701) 69 O ( 0.000000, 0.000000, 0.048063) 70 O ( 0.000000, 0.000000, 0.040515) 71 O ( 0.000000, 0.000000, 0.041073) 72 O ( 0.000000, 0.000000, -0.011004) 73 Ni ( 0.000000, 0.000000, 0.727504) 74 Ni ( 0.000000, 0.000000, 0.711410) 75 H ( 0.000000, 0.000000, 0.000087) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +400.574076 Potential: -562.026028 External: +0.000000 XC: -394.701633 Entropy (-ST): -1.698014 Local: +24.627431 -------------------------- Free energy: -533.224167 Extrapolated: -532.375160 Dipole-layer corrected work functions: 5.658002, 6.684209 eV Spin contamination: 3.502364 electrons Fermi level: -6.17111 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.28556 0.25284 -6.29123 0.25625 0 344 -6.23513 0.21827 -6.28324 0.25141 0 345 -6.15178 0.15061 -6.19203 0.18404 0 346 -6.11365 0.12006 -6.15171 0.15056 1 343 -6.26138 0.23717 -6.30085 0.26180 1 344 -6.17588 0.17065 -6.23870 0.22094 1 345 -6.12200 0.12655 -6.20295 0.19298 1 346 -6.08555 0.09942 -6.17333 0.16852 No gap Forces in eV/Ang: 0 O -0.00050 0.02645 -0.36589 1 O -0.00122 -0.00301 0.40892 2 O -0.47067 -0.00019 -0.66955 3 O 0.47066 -0.00013 -0.66932 4 O -0.00457 0.00003 -0.02915 5 O -0.00507 0.07658 0.37373 6 O -0.03069 -0.00043 -0.05759 7 O 0.02902 -0.00095 -0.05913 8 O 0.00359 0.04467 -0.15869 9 O 0.00093 0.01650 -0.03641 10 O -0.04999 -0.00353 -0.00662 11 O 0.04183 -0.00341 -0.00607 12 O 0.00798 0.11046 0.09116 13 O -0.09624 -0.00038 -0.04889 14 O -0.00051 -0.02914 -0.36563 15 O -0.00075 0.00462 0.40906 16 O -0.46547 -0.00053 -0.66966 17 O 0.46598 -0.00003 -0.66985 18 O -0.00665 0.00005 -0.03102 19 O -0.00539 -0.09540 0.37098 20 O -0.03855 -0.00480 -0.05033 21 O 0.03579 -0.00635 -0.05592 22 O 0.00524 -0.03841 -0.15494 23 O 0.00326 -0.01491 -0.03242 24 O -0.01817 -0.01829 -0.00395 25 O 0.02346 -0.01532 0.00087 26 O 0.00697 -0.10204 0.09405 27 O -0.12291 -0.00564 0.00980 28 O 0.13661 -0.03511 0.00653 29 O -0.00103 -0.00102 -0.35602 30 O 0.00275 -0.00049 0.43375 31 O -0.46557 0.00063 -0.66984 32 O 0.46606 0.00005 -0.67002 33 O -0.00424 -0.00233 -0.04197 34 O -0.00931 -0.00555 0.60172 35 O -0.03677 0.00175 -0.05294 36 O 0.03413 0.00371 -0.05779 37 O 0.01087 -0.00087 -0.14604 38 O -0.02508 -0.00336 -0.04226 39 O -0.01697 0.01245 -0.00634 40 O 0.02276 0.00967 -0.00329 41 O 0.10617 -0.00662 0.05092 42 O -0.12057 0.01378 0.00807 43 O 0.14767 0.02811 0.00925 44 O -0.00015 -0.00387 1.48427 45 O -0.00008 0.00432 1.48388 46 O 0.00101 0.00032 1.48125 47 Ru -0.00023 0.00319 1.66364 48 Ru 0.00113 0.00035 -2.42237 49 Ru 0.00356 -0.01293 0.42267 50 Ru 0.00363 0.00156 -0.33871 51 Ru -0.00043 0.09124 -0.01460 52 Ru -0.00227 -0.00034 0.04651 53 Ru 0.01004 -0.11178 0.09356 54 Ru 0.00069 0.00152 0.12304 55 Ru -0.00024 -0.00333 1.66357 56 Ru -0.00204 -0.00452 -2.42117 57 Ru 0.00223 0.00442 0.43083 58 Ru 0.00494 0.13187 -0.30530 59 Ru 0.00008 -0.09099 -0.00926 60 Ru 0.00296 -0.02409 0.01028 61 Ru 0.00693 0.11533 0.09080 62 Ru -0.00045 -0.00008 1.65162 63 Ru -0.00171 0.00399 -2.42321 64 Ru -0.00647 0.00051 0.46491 65 Ru 0.00477 -0.12858 -0.30391 66 Ru 0.00342 -0.00397 0.04509 67 Ru 0.00237 0.02366 0.00831 68 Ru 0.00314 0.00966 0.10496 69 O -0.00359 -0.01988 -0.08192 70 O 0.01287 -0.02714 -0.06880 71 O 0.00053 0.00866 -0.06748 72 O 0.09214 0.00115 -0.05820 73 Ni -0.00412 -0.14954 0.03071 74 Ni -0.00427 0.14550 0.02895 75 H -0.08089 0.00254 0.03816 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196291 -0.002148 20.169226 ( 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 -0.001187 0.031974 23.337299 ( 0.0000, 0.0000, 0.0000) 9 O 3.197038 0.013118 22.708153 ( 0.0000, 0.0000, 0.0000) 10 O 1.242704 1.551308 21.408382 ( 0.0000, 0.0000, 0.0000) 11 O 5.148079 1.551126 21.407945 ( 0.0000, 0.0000, 0.0000) 12 O 0.005351 0.065742 25.789924 ( 0.0000, 0.0000, 0.0000) 13 O 4.416618 1.553923 24.665705 ( 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 3.195857 3.107474 20.170742 ( 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 -0.001000 3.073910 23.337047 ( 0.0000, 0.0000, 0.0000) 23 O 3.196260 3.090475 22.704276 ( 0.0000, 0.0000, 0.0000) 24 O 1.245966 4.658250 21.416669 ( 0.0000, 0.0000, 0.0000) 25 O 5.143525 4.657188 21.416142 ( 0.0000, 0.0000, 0.0000) 26 O 0.006054 3.040437 25.789679 ( 0.0000, 0.0000, 0.0000) 27 O 4.428657 4.659256 24.568220 ( 0.0000, 0.0000, 0.0000) 28 O 1.981922 4.659922 24.563015 ( 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 3.194495 6.216336 20.177669 ( 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 -0.002961 6.214866 23.339950 ( 0.0000, 0.0000, 0.0000) 38 O 3.201927 6.216200 22.683551 ( 0.0000, 0.0000, 0.0000) 39 O 1.245991 7.771514 21.417233 ( 0.0000, 0.0000, 0.0000) 40 O 5.143830 7.772258 21.416649 ( 0.0000, 0.0000, 0.0000) 41 O -0.074222 6.213409 25.836739 ( 0.0000, 0.0000, 0.0000) 42 O 4.427717 7.768852 24.571542 ( 0.0000, 0.0000, 0.0000) 43 O 1.982003 7.770887 24.566625 ( 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 -0.002504 -0.011811 21.431822 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195091 1.551558 21.452554 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200436 -0.035200 24.862496 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003493 1.552893 24.699940 ( 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 -0.002607 3.115867 21.431257 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193642 4.658054 21.448720 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200735 3.138520 24.862312 ( 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 -0.002840 6.215075 21.478938 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194024 7.773811 21.449385 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.218885 6.214372 24.833955 ( 0.0000, 0.0000, 0.0000) 69 O 3.147540 6.206832 26.529540 ( 0.0000, 0.0000, 0.0000) 70 O 3.189617 3.150731 26.552498 ( 0.0000, 0.0000, 0.0000) 71 O 3.198281 -0.037524 26.552995 ( 0.0000, 0.0000, 0.0000) 72 O 1.983358 1.552664 24.665192 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009550 7.799543 24.585084 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010094 4.630895 24.584350 ( 0.0000, 0.0000, 2.8000) 75 H 0.681313 6.211603 26.454358 ( 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 12:54:19 -3.45 +inf -532.485727 3 1 -0.9194 iter: 2 12:55:26 -2.69 -2.67 -541.283226 3 1 +0.0552 iter: 3 12:56:33 -2.70 -1.59 -532.385852 3 1 -0.6472 iter: 4 12:57:39 -3.37 -2.88 -532.443404 3 1 -0.8176 iter: 5 12:58:45 -3.91 -2.76 -532.394705 3 1 -0.9090 iter: 6 12:59:51 -4.37 -3.31 -532.388187 3 1 -0.9245 iter: 7 13:00:57 -4.69 -3.52 -532.390728 2 1 -0.9416 iter: 8 13:02:03 -4.94 -3.48 -532.377684 3 1 -0.9021 iter: 9 13:03:09 -5.47 -3.47 -532.379384 2 1 -0.9043 iter: 10 13:04:15 -5.58 -3.48 -532.380373 2 1 -0.8989 iter: 11 13:05:21 -5.94 -3.80 -532.381284 3 1 -0.9044 iter: 12 13:06:27 -6.14 -4.01 -532.381804 2 1 -0.9054 iter: 13 13:07:33 -6.21 -3.90 -532.380353 2 1 -0.9035 iter: 14 13:08:39 -6.05 -4.10 -532.382876 2 1 -0.9099 iter: 15 13:09:46 -6.17 -3.84 -532.381298 2 1 -0.9076 iter: 16 13:10:51 -6.51 -4.29 -532.381020 2 1 -0.9082 iter: 17 13:11:57 -6.92 -4.56 -532.381353 2 1 -0.9098 iter: 18 13:13:04 -7.35 -4.63 -532.381338 2 1 -0.9102 iter: 19 13:14:10 -7.47 -4.66 -532.381618 2 1 -0.9112 Converged after 19 iterations. Dipole moment: (-56.072005, -50.852035, -0.333948) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.910521) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004586) 1 O ( 0.000000, 0.000000, -0.021035) 2 O ( 0.000000, 0.000000, 0.010823) 3 O ( 0.000000, 0.000000, 0.010820) 4 O ( 0.000000, 0.000000, 0.001640) 5 O ( 0.000000, 0.000000, -0.006742) 6 O ( 0.000000, 0.000000, 0.001315) 7 O ( 0.000000, 0.000000, 0.001401) 8 O ( 0.000000, 0.000000, 0.023812) 9 O ( 0.000000, 0.000000, 0.008527) 10 O ( 0.000000, 0.000000, 0.006974) 11 O ( 0.000000, 0.000000, 0.006350) 12 O ( 0.000000, 0.000000, -0.179577) 13 O ( 0.000000, 0.000000, -0.011100) 14 O ( 0.000000, 0.000000, 0.004537) 15 O ( 0.000000, 0.000000, -0.021035) 16 O ( 0.000000, 0.000000, 0.012978) 17 O ( 0.000000, 0.000000, 0.012962) 18 O ( 0.000000, 0.000000, 0.001455) 19 O ( 0.000000, 0.000000, -0.006633) 20 O ( 0.000000, 0.000000, 0.001059) 21 O ( 0.000000, 0.000000, 0.001003) 22 O ( 0.000000, 0.000000, 0.023392) 23 O ( 0.000000, 0.000000, 0.008444) 24 O ( 0.000000, 0.000000, -0.001793) 25 O ( 0.000000, 0.000000, -0.001586) 26 O ( 0.000000, 0.000000, -0.178334) 27 O ( 0.000000, 0.000000, 0.005294) 28 O ( 0.000000, 0.000000, 0.004578) 29 O ( 0.000000, 0.000000, 0.003748) 30 O ( 0.000000, 0.000000, -0.020026) 31 O ( 0.000000, 0.000000, 0.013003) 32 O ( 0.000000, 0.000000, 0.012983) 33 O ( 0.000000, 0.000000, 0.000707) 34 O ( 0.000000, 0.000000, 0.000272) 35 O ( 0.000000, 0.000000, 0.001038) 36 O ( 0.000000, 0.000000, 0.000981) 37 O ( 0.000000, 0.000000, 0.026482) 38 O ( 0.000000, 0.000000, 0.005519) 39 O ( 0.000000, 0.000000, -0.001810) 40 O ( 0.000000, 0.000000, -0.001561) 41 O ( 0.000000, 0.000000, 0.058072) 42 O ( 0.000000, 0.000000, 0.005901) 43 O ( 0.000000, 0.000000, 0.005180) 44 O ( 0.000000, 0.000000, -0.132041) 45 O ( 0.000000, 0.000000, -0.131782) 46 O ( 0.000000, 0.000000, -0.132914) 47 Ru ( 0.000000, 0.000000, 0.167219) 48 Ru ( 0.000000, 0.000000, -0.524766) 49 Ru ( 0.000000, 0.000000, 0.066961) 50 Ru ( 0.000000, 0.000000, -0.074438) 51 Ru ( 0.000000, 0.000000, 0.010150) 52 Ru ( 0.000000, 0.000000, 0.050894) 53 Ru ( 0.000000, 0.000000, 0.071798) 54 Ru ( 0.000000, 0.000000, -0.929180) 55 Ru ( 0.000000, 0.000000, 0.166305) 56 Ru ( 0.000000, 0.000000, -0.538526) 57 Ru ( 0.000000, 0.000000, 0.067284) 58 Ru ( 0.000000, 0.000000, -0.051446) 59 Ru ( 0.000000, 0.000000, 0.013786) 60 Ru ( 0.000000, 0.000000, 0.072940) 61 Ru ( 0.000000, 0.000000, 0.070437) 62 Ru ( 0.000000, 0.000000, 0.233780) 63 Ru ( 0.000000, 0.000000, -0.539972) 64 Ru ( 0.000000, 0.000000, 0.064319) 65 Ru ( 0.000000, 0.000000, -0.051304) 66 Ru ( 0.000000, 0.000000, -0.129155) 67 Ru ( 0.000000, 0.000000, 0.078989) 68 Ru ( 0.000000, 0.000000, 0.094870) 69 O ( 0.000000, 0.000000, 0.047266) 70 O ( 0.000000, 0.000000, 0.038829) 71 O ( 0.000000, 0.000000, 0.039388) 72 O ( 0.000000, 0.000000, -0.011194) 73 Ni ( 0.000000, 0.000000, 0.736554) 74 Ni ( 0.000000, 0.000000, 0.719205) 75 H ( 0.000000, 0.000000, 0.000102) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +401.764094 Potential: -562.982909 External: +0.000000 XC: -394.936647 Entropy (-ST): -1.694984 Local: +24.621336 -------------------------- Free energy: -533.229110 Extrapolated: -532.381618 Dipole-layer corrected work functions: 5.657352, 6.670520 eV Spin contamination: 3.531291 electrons Fermi level: -6.16394 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.27813 0.25268 -6.28219 0.25513 0 344 -6.22633 0.21703 -6.27699 0.25198 0 345 -6.14254 0.14891 -6.18639 0.18530 0 346 -6.10680 0.12031 -6.14341 0.14963 1 343 -6.25383 0.23691 -6.29372 0.26182 1 344 -6.16911 0.17098 -6.23349 0.22240 1 345 -6.11375 0.12570 -6.19717 0.19411 1 346 -6.07844 0.09947 -6.16541 0.16789 No gap Forces in eV/Ang: 0 O -0.00049 0.02575 -0.36650 1 O -0.00116 -0.00451 0.40838 2 O -0.47203 -0.00020 -0.67086 3 O 0.47201 -0.00014 -0.67063 4 O -0.00358 0.00299 -0.02243 5 O -0.00520 0.07857 0.36960 6 O -0.03057 -0.00044 -0.05979 7 O 0.02891 -0.00098 -0.06145 8 O 0.00198 0.03107 -0.10332 9 O 0.00138 0.01431 -0.03296 10 O -0.02791 -0.00239 -0.01515 11 O 0.02206 -0.00246 -0.01290 12 O 0.00574 0.09224 0.08473 13 O -0.06557 0.00002 -0.04140 14 O -0.00050 -0.02846 -0.36624 15 O -0.00068 0.00616 0.40839 16 O -0.46681 -0.00110 -0.67099 17 O 0.46733 -0.00061 -0.67117 18 O -0.00540 -0.00223 -0.02469 19 O -0.00555 -0.09758 0.36743 20 O -0.03894 -0.00488 -0.05340 21 O 0.03614 -0.00640 -0.05924 22 O 0.00316 -0.02609 -0.10159 23 O 0.00370 -0.01195 -0.02877 24 O -0.01369 -0.02185 -0.00606 25 O 0.01833 -0.01842 -0.00060 26 O 0.00483 -0.08574 0.08667 27 O -0.08663 0.00673 0.00653 28 O 0.09017 -0.01367 -0.00082 29 O -0.00103 -0.00105 -0.35696 30 O 0.00281 -0.00052 0.42903 31 O -0.46695 0.00122 -0.67117 32 O 0.46744 0.00065 -0.67134 33 O -0.00485 -0.00237 -0.03180 34 O -0.00919 -0.00569 0.60322 35 O -0.03717 0.00182 -0.05595 36 O 0.03450 0.00377 -0.06102 37 O 0.00746 -0.00009 -0.10598 38 O -0.02110 -0.00260 -0.03426 39 O -0.01363 0.01727 -0.00834 40 O 0.01824 0.01376 -0.00419 41 O 0.02031 -0.00568 -0.00906 42 O -0.08505 -0.00422 0.00334 43 O 0.09389 0.01021 0.00163 44 O -0.00013 -0.00260 1.48515 45 O -0.00006 0.00299 1.48482 46 O 0.00102 0.00038 1.48352 47 Ru -0.00023 0.00240 1.66415 48 Ru 0.00111 0.00037 -2.42986 49 Ru 0.00336 -0.01258 0.42464 50 Ru 0.00371 0.00168 -0.34417 51 Ru -0.00032 0.04528 -0.02699 52 Ru -0.00278 0.00004 0.02554 53 Ru 0.00899 -0.04977 0.00602 54 Ru 0.00151 0.00179 0.08769 55 Ru -0.00024 -0.00255 1.66408 56 Ru -0.00208 -0.00444 -2.42372 57 Ru 0.00198 0.00404 0.43275 58 Ru 0.00491 0.13359 -0.30775 59 Ru 0.00008 -0.04683 -0.02314 60 Ru 0.00185 -0.01545 -0.00194 61 Ru 0.00596 0.05377 0.00381 62 Ru -0.00044 -0.00007 1.65337 63 Ru -0.00176 0.00390 -2.42584 64 Ru -0.00670 0.00048 0.46664 65 Ru 0.00472 -0.13042 -0.30645 66 Ru 0.00342 -0.00321 -0.00303 67 Ru 0.00137 0.01419 -0.00328 68 Ru 0.00628 0.00715 -0.00154 69 O -0.00582 -0.01833 0.02808 70 O 0.01297 -0.02584 0.02579 71 O 0.00074 0.00906 0.02636 72 O 0.06324 0.00172 -0.05180 73 Ni 0.00144 -0.09578 0.01431 74 Ni 0.00051 0.09308 0.01314 75 H -0.00654 0.00137 0.09937 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196136 -0.002050 20.168254 ( 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 -0.001093 0.033356 23.332619 ( 0.0000, 0.0000, 0.0000) 9 O 3.197090 0.013722 22.706776 ( 0.0000, 0.0000, 0.0000) 10 O 1.241382 1.551201 21.407832 ( 0.0000, 0.0000, 0.0000) 11 O 5.149143 1.551017 21.407473 ( 0.0000, 0.0000, 0.0000) 12 O 0.005604 0.069665 25.793443 ( 0.0000, 0.0000, 0.0000) 13 O 4.413685 1.553920 24.663949 ( 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 3.195626 3.107401 20.169680 ( 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 -0.000854 3.072742 23.332455 ( 0.0000, 0.0000, 0.0000) 23 O 3.196408 3.089962 22.703069 ( 0.0000, 0.0000, 0.0000) 24 O 1.245370 4.657385 21.416438 ( 0.0000, 0.0000, 0.0000) 25 O 5.144317 4.656460 21.416129 ( 0.0000, 0.0000, 0.0000) 26 O 0.006269 3.036796 25.793286 ( 0.0000, 0.0000, 0.0000) 27 O 4.424817 4.659431 24.568514 ( 0.0000, 0.0000, 0.0000) 28 O 1.985990 4.659188 24.563041 ( 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 3.194301 6.216239 20.176285 ( 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 -0.002628 6.214856 23.335286 ( 0.0000, 0.0000, 0.0000) 38 O 3.201031 6.216087 22.682084 ( 0.0000, 0.0000, 0.0000) 39 O 1.245406 7.772181 21.416908 ( 0.0000, 0.0000, 0.0000) 40 O 5.144614 7.772788 21.416485 ( 0.0000, 0.0000, 0.0000) 41 O -0.072690 6.213169 25.836858 ( 0.0000, 0.0000, 0.0000) 42 O 4.423947 7.768827 24.571717 ( 0.0000, 0.0000, 0.0000) 43 O 1.986284 7.771451 24.566754 ( 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 -0.002518 -0.009583 21.430819 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194981 1.551557 21.453770 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200812 -0.037743 24.863458 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003548 1.552965 24.703817 ( 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 -0.002604 3.113590 21.430424 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193726 4.657351 21.448741 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200986 3.141223 24.863179 ( 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 -0.002700 6.214937 21.479208 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194088 7.774469 21.449346 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.219116 6.214686 24.834761 ( 0.0000, 0.0000, 0.0000) 69 O 3.147320 6.206069 26.529790 ( 0.0000, 0.0000, 0.0000) 70 O 3.190147 3.149663 26.552780 ( 0.0000, 0.0000, 0.0000) 71 O 3.198309 -0.037157 26.553307 ( 0.0000, 0.0000, 0.0000) 72 O 1.986182 1.552730 24.663021 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009563 7.795186 24.585803 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010076 4.635131 24.585017 ( 0.0000, 0.0000, 2.8000) 75 H 0.680438 6.211668 26.457924 ( 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 13:16:31 -2.96 +inf -532.577727 3 1 -0.7604 iter: 2 13:17:37 -2.37 -2.48 -550.566361 3 1 +1.1349 iter: 3 13:18:44 -2.47 -1.46 -532.442819 3 1 -0.3907 iter: 4 13:19:50 -3.00 -2.56 -532.403106 4 1 -0.7371 iter: 5 13:20:56 -3.54 -3.00 -532.399819 2 1 -0.8589 iter: 6 13:22:03 -3.96 -3.17 -532.385233 3 1 -0.8755 iter: 7 13:23:09 -4.39 -3.43 -532.383627 2 1 -0.8823 iter: 8 13:24:15 -4.82 -3.49 -532.385090 2 1 -0.8916 iter: 9 13:25:21 -5.00 -3.57 -532.390303 2 1 -0.8954 iter: 10 13:26:27 -5.61 -3.49 -532.388147 2 1 -0.8949 iter: 11 13:27:34 -5.87 -3.71 -532.384835 3 1 -0.8820 iter: 12 13:28:40 -5.70 -3.71 -532.388264 3 1 -0.8904 iter: 13 13:29:47 -5.47 -3.73 -532.386272 2 1 -0.8879 iter: 14 13:30:53 -5.73 -4.23 -532.385480 2 1 -0.8870 iter: 15 13:31:59 -6.43 -4.15 -532.387214 2 1 -0.8898 iter: 16 13:33:05 -6.54 -4.06 -532.386426 2 1 -0.8898 iter: 17 13:34:12 -7.02 -4.30 -532.386501 2 1 -0.8893 iter: 18 13:35:18 -7.05 -4.46 -532.386770 2 1 -0.8890 iter: 19 13:36:24 -6.83 -4.58 -532.387129 2 1 -0.8886 iter: 20 13:37:31 -7.18 -4.56 -532.386848 2 1 -0.8872 iter: 21 13:38:37 -7.29 -4.63 -532.387338 2 1 -0.8879 iter: 22 13:39:44 -7.24 -4.82 -532.387460 2 1 -0.8867 iter: 23 13:40:50 -7.51 -4.92 -532.387582 2 1 -0.8862 Converged after 23 iterations. Dipole moment: (-56.228613, -51.224748, -0.331915) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.892127) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004911) 1 O ( 0.000000, 0.000000, -0.021253) 2 O ( 0.000000, 0.000000, 0.011338) 3 O ( 0.000000, 0.000000, 0.011333) 4 O ( 0.000000, 0.000000, 0.001559) 5 O ( 0.000000, 0.000000, -0.007128) 6 O ( 0.000000, 0.000000, 0.001300) 7 O ( 0.000000, 0.000000, 0.001392) 8 O ( 0.000000, 0.000000, 0.025095) 9 O ( 0.000000, 0.000000, 0.009029) 10 O ( 0.000000, 0.000000, 0.006979) 11 O ( 0.000000, 0.000000, 0.006316) 12 O ( 0.000000, 0.000000, -0.182011) 13 O ( 0.000000, 0.000000, -0.011348) 14 O ( 0.000000, 0.000000, 0.004856) 15 O ( 0.000000, 0.000000, -0.021253) 16 O ( 0.000000, 0.000000, 0.013146) 17 O ( 0.000000, 0.000000, 0.013127) 18 O ( 0.000000, 0.000000, 0.001371) 19 O ( 0.000000, 0.000000, -0.007024) 20 O ( 0.000000, 0.000000, 0.001018) 21 O ( 0.000000, 0.000000, 0.000967) 22 O ( 0.000000, 0.000000, 0.024653) 23 O ( 0.000000, 0.000000, 0.008929) 24 O ( 0.000000, 0.000000, -0.001784) 25 O ( 0.000000, 0.000000, -0.001606) 26 O ( 0.000000, 0.000000, -0.180632) 27 O ( 0.000000, 0.000000, 0.005967) 28 O ( 0.000000, 0.000000, 0.005202) 29 O ( 0.000000, 0.000000, 0.003805) 30 O ( 0.000000, 0.000000, -0.020079) 31 O ( 0.000000, 0.000000, 0.013173) 32 O ( 0.000000, 0.000000, 0.013151) 33 O ( 0.000000, 0.000000, 0.000490) 34 O ( 0.000000, 0.000000, 0.000033) 35 O ( 0.000000, 0.000000, 0.000999) 36 O ( 0.000000, 0.000000, 0.000947) 37 O ( 0.000000, 0.000000, 0.027784) 38 O ( 0.000000, 0.000000, 0.006160) 39 O ( 0.000000, 0.000000, -0.001796) 40 O ( 0.000000, 0.000000, -0.001578) 41 O ( 0.000000, 0.000000, 0.060153) 42 O ( 0.000000, 0.000000, 0.006652) 43 O ( 0.000000, 0.000000, 0.005890) 44 O ( 0.000000, 0.000000, -0.133686) 45 O ( 0.000000, 0.000000, -0.133424) 46 O ( 0.000000, 0.000000, -0.133714) 47 Ru ( 0.000000, 0.000000, 0.175877) 48 Ru ( 0.000000, 0.000000, -0.537756) 49 Ru ( 0.000000, 0.000000, 0.067672) 50 Ru ( 0.000000, 0.000000, -0.077114) 51 Ru ( 0.000000, 0.000000, 0.012189) 52 Ru ( 0.000000, 0.000000, 0.049969) 53 Ru ( 0.000000, 0.000000, 0.070089) 54 Ru ( 0.000000, 0.000000, -0.943434) 55 Ru ( 0.000000, 0.000000, 0.174907) 56 Ru ( 0.000000, 0.000000, -0.541769) 57 Ru ( 0.000000, 0.000000, 0.067957) 58 Ru ( 0.000000, 0.000000, -0.052063) 59 Ru ( 0.000000, 0.000000, 0.016174) 60 Ru ( 0.000000, 0.000000, 0.074724) 61 Ru ( 0.000000, 0.000000, 0.068544) 62 Ru ( 0.000000, 0.000000, 0.230015) 63 Ru ( 0.000000, 0.000000, -0.543328) 64 Ru ( 0.000000, 0.000000, 0.062565) 65 Ru ( 0.000000, 0.000000, -0.051857) 66 Ru ( 0.000000, 0.000000, -0.131303) 67 Ru ( 0.000000, 0.000000, 0.080705) 68 Ru ( 0.000000, 0.000000, 0.091434) 69 O ( 0.000000, 0.000000, 0.045601) 70 O ( 0.000000, 0.000000, 0.037914) 71 O ( 0.000000, 0.000000, 0.038519) 72 O ( 0.000000, 0.000000, -0.011460) 73 Ni ( 0.000000, 0.000000, 0.762749) 74 Ni ( 0.000000, 0.000000, 0.743149) 75 H ( 0.000000, 0.000000, 0.000119) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.330837 Potential: -564.298834 External: +0.000000 XC: -395.187135 Entropy (-ST): -1.692816 Local: +24.613958 -------------------------- Free energy: -533.233990 Extrapolated: -532.387582 Dipole-layer corrected work functions: 5.655888, 6.662891 eV Spin contamination: 3.606275 electrons Fermi level: -6.15939 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.27334 0.25253 -6.27474 0.25339 0 344 -6.21958 0.21536 -6.26949 0.25015 0 345 -6.13621 0.14744 -6.18307 0.18631 0 346 -6.10367 0.12140 -6.13474 0.14623 1 343 -6.24837 0.23628 -6.28923 0.26186 1 344 -6.16558 0.17182 -6.22908 0.22250 1 345 -6.10882 0.12540 -6.19336 0.19471 1 346 -6.07585 0.10083 -6.16139 0.16833 No gap Forces in eV/Ang: 0 O -0.00046 0.02465 -0.36478 1 O -0.00103 -0.00483 0.40937 2 O -0.47028 -0.00020 -0.67012 3 O 0.47025 -0.00014 -0.66987 4 O -0.00136 0.00632 -0.00503 5 O -0.00537 0.08155 0.35938 6 O -0.02888 -0.00044 -0.05977 7 O 0.02726 -0.00101 -0.06153 8 O -0.00121 0.01655 -0.00210 9 O 0.00230 0.00792 -0.02188 10 O 0.00940 -0.00047 -0.02649 11 O -0.01097 -0.00086 -0.02232 12 O 0.00407 0.05805 0.06520 13 O 0.01096 0.00033 -0.02891 14 O -0.00047 -0.02744 -0.36445 15 O -0.00052 0.00648 0.40926 16 O -0.46449 -0.00167 -0.67029 17 O 0.46502 -0.00117 -0.67044 18 O -0.00223 -0.00442 -0.00783 19 O -0.00576 -0.10095 0.35825 20 O -0.03826 -0.00495 -0.05355 21 O 0.03533 -0.00642 -0.05982 22 O 0.00040 -0.01785 -0.00668 23 O 0.00418 -0.00363 -0.01665 24 O 0.00178 -0.02359 -0.01112 25 O 0.00171 -0.01971 -0.00553 26 O 0.00461 -0.05393 0.06292 27 O -0.02363 0.02464 -0.00603 28 O -0.01198 0.01849 -0.02290 29 O -0.00104 -0.00108 -0.35507 30 O 0.00303 -0.00052 0.42623 31 O -0.46464 0.00177 -0.67047 32 O 0.46514 0.00120 -0.67062 33 O -0.00605 -0.00219 -0.01026 34 O -0.00877 -0.00603 0.60352 35 O -0.03656 0.00184 -0.05592 36 O 0.03377 0.00377 -0.06138 37 O 0.00270 0.00387 -0.03025 38 O -0.01115 -0.00075 -0.01736 39 O -0.00022 0.02271 -0.01333 40 O 0.00274 0.01832 -0.00768 41 O 0.02429 -0.00402 0.01928 42 O -0.02574 -0.02664 -0.01335 43 O -0.01735 -0.01866 -0.01730 44 O -0.00009 -0.00098 1.48648 45 O -0.00004 0.00134 1.48619 46 O 0.00105 0.00042 1.48678 47 Ru -0.00022 0.00173 1.66341 48 Ru 0.00110 0.00040 -2.42875 49 Ru 0.00277 -0.01248 0.42842 50 Ru 0.00386 0.00208 -0.34931 51 Ru 0.00016 -0.01336 -0.02252 52 Ru -0.00278 0.00037 -0.00861 53 Ru 0.00164 0.03463 0.00695 54 Ru 0.00452 0.00204 0.04536 55 Ru -0.00023 -0.00187 1.66333 56 Ru -0.00220 -0.00408 -2.41893 57 Ru 0.00120 0.00405 0.43641 58 Ru 0.00502 0.13590 -0.31009 59 Ru 0.00050 0.01018 -0.02167 60 Ru -0.00099 -0.00302 -0.01826 61 Ru -0.00123 -0.02803 0.00726 62 Ru -0.00044 -0.00010 1.65356 63 Ru -0.00189 0.00349 -2.42106 64 Ru -0.00749 0.00030 0.47118 65 Ru 0.00477 -0.13307 -0.30899 66 Ru 0.00365 -0.00194 -0.05902 67 Ru -0.00138 0.00129 -0.01886 68 Ru -0.00641 0.00143 -0.00363 69 O -0.00977 -0.01553 0.05277 70 O 0.01418 -0.02414 0.04134 71 O 0.00110 0.00975 0.04257 72 O -0.00269 0.00110 -0.04174 73 Ni 0.00988 0.00217 -0.01986 74 Ni 0.00848 -0.00196 -0.02031 75 H -0.01902 -0.00056 0.08286 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196060 -0.001908 20.167838 ( 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 -0.001083 0.034136 23.330975 ( 0.0000, 0.0000, 0.0000) 9 O 3.197149 0.014065 22.705926 ( 0.0000, 0.0000, 0.0000) 10 O 1.241088 1.551155 21.407183 ( 0.0000, 0.0000, 0.0000) 11 O 5.149320 1.550965 21.406923 ( 0.0000, 0.0000, 0.0000) 12 O 0.005765 0.072030 25.795786 ( 0.0000, 0.0000, 0.0000) 13 O 4.412897 1.553925 24.662837 ( 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 3.195508 3.107301 20.169185 ( 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 -0.000796 3.072008 23.330757 ( 0.0000, 0.0000, 0.0000) 23 O 3.196531 3.089726 22.702370 ( 0.0000, 0.0000, 0.0000) 24 O 1.245206 4.656680 21.416162 ( 0.0000, 0.0000, 0.0000) 25 O 5.144609 4.655869 21.416025 ( 0.0000, 0.0000, 0.0000) 26 O 0.006429 3.034601 25.795615 ( 0.0000, 0.0000, 0.0000) 27 O 4.423078 4.659917 24.568500 ( 0.0000, 0.0000, 0.0000) 28 O 1.987154 4.659251 24.562636 ( 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 3.194129 6.216168 20.175633 ( 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 -0.002464 6.214924 23.333157 ( 0.0000, 0.0000, 0.0000) 38 O 3.200531 6.216036 22.681278 ( 0.0000, 0.0000, 0.0000) 39 O 1.245211 7.772804 21.416561 ( 0.0000, 0.0000, 0.0000) 40 O 5.144921 7.773288 21.416291 ( 0.0000, 0.0000, 0.0000) 41 O -0.071520 6.213016 25.837424 ( 0.0000, 0.0000, 0.0000) 42 O 4.422193 7.768364 24.571532 ( 0.0000, 0.0000, 0.0000) 43 O 1.987432 7.771322 24.566487 ( 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 -0.002519 -0.009018 21.430115 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194896 1.551562 21.454042 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200963 -0.038047 24.864127 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003648 1.553025 24.705975 ( 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 -0.002593 3.112955 21.429793 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193737 4.657052 21.448435 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201044 3.141701 24.863823 ( 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 -0.002587 6.214856 21.478307 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194084 7.774724 21.449009 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.219058 6.214817 24.835234 ( 0.0000, 0.0000, 0.0000) 69 O 3.147073 6.205534 26.530565 ( 0.0000, 0.0000, 0.0000) 70 O 3.190579 3.148871 26.553391 ( 0.0000, 0.0000, 0.0000) 71 O 3.198338 -0.036860 26.553953 ( 0.0000, 0.0000, 0.0000) 72 O 1.987087 1.552770 24.661540 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009739 7.793726 24.585696 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010218 4.636553 24.584883 ( 0.0000, 0.0000, 2.8000) 75 H 0.679603 6.211681 26.460431 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:43:12 -3.49 +inf -532.754339 3 1 -0.6933 iter: 2 13:44:24 -1.84 -2.27 -577.399087 37 1 +2.7664 iter: 3 13:45:30 -2.04 -1.33 -532.903987 35 1 +0.4671 iter: 4 13:46:37 -2.66 -2.21 -532.476517 3 1 -0.4186 iter: 5 13:47:43 -3.13 -2.65 -532.448653 3 1 -0.6467 iter: 6 13:48:49 -3.44 -2.73 -532.401584 3 1 -0.7932 iter: 7 13:49:55 -3.70 -3.21 -532.380377 3 1 -0.8012 iter: 8 13:51:01 -4.33 -3.45 -532.396077 3 1 -0.8664 iter: 9 13:52:07 -4.80 -3.41 -532.388521 3 1 -0.8634 iter: 10 13:53:13 -5.24 -3.94 -532.389623 2 1 -0.8669 iter: 11 13:54:19 -5.63 -3.86 -532.390094 2 1 -0.8687 iter: 12 13:55:26 -5.92 -3.83 -532.388730 2 1 -0.8716 iter: 13 13:56:33 -6.15 -3.99 -532.388438 3 1 -0.8679 iter: 14 13:57:39 -6.55 -4.13 -532.388906 2 1 -0.8695 iter: 15 13:58:45 -6.44 -4.29 -532.388098 2 1 -0.8684 iter: 16 13:59:51 -6.83 -4.42 -532.388469 2 1 -0.8696 iter: 17 14:00:57 -7.09 -4.51 -532.388368 2 1 -0.8693 iter: 18 14:02:03 -7.42 -4.49 -532.388728 2 1 -0.8692 Converged after 18 iterations. Dipole moment: (-56.347840, -51.483146, -0.331082) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.871638) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005076) 1 O ( 0.000000, 0.000000, -0.021263) 2 O ( 0.000000, 0.000000, 0.011500) 3 O ( 0.000000, 0.000000, 0.011496) 4 O ( 0.000000, 0.000000, 0.001532) 5 O ( 0.000000, 0.000000, -0.007297) 6 O ( 0.000000, 0.000000, 0.001293) 7 O ( 0.000000, 0.000000, 0.001386) 8 O ( 0.000000, 0.000000, 0.025490) 9 O ( 0.000000, 0.000000, 0.009333) 10 O ( 0.000000, 0.000000, 0.006948) 11 O ( 0.000000, 0.000000, 0.006272) 12 O ( 0.000000, 0.000000, -0.182869) 13 O ( 0.000000, 0.000000, -0.011428) 14 O ( 0.000000, 0.000000, 0.005016) 15 O ( 0.000000, 0.000000, -0.021263) 16 O ( 0.000000, 0.000000, 0.013135) 17 O ( 0.000000, 0.000000, 0.013115) 18 O ( 0.000000, 0.000000, 0.001346) 19 O ( 0.000000, 0.000000, -0.007195) 20 O ( 0.000000, 0.000000, 0.000999) 21 O ( 0.000000, 0.000000, 0.000949) 22 O ( 0.000000, 0.000000, 0.025028) 23 O ( 0.000000, 0.000000, 0.009223) 24 O ( 0.000000, 0.000000, -0.001794) 25 O ( 0.000000, 0.000000, -0.001624) 26 O ( 0.000000, 0.000000, -0.181413) 27 O ( 0.000000, 0.000000, 0.006263) 28 O ( 0.000000, 0.000000, 0.005481) 29 O ( 0.000000, 0.000000, 0.003817) 30 O ( 0.000000, 0.000000, -0.020031) 31 O ( 0.000000, 0.000000, 0.013162) 32 O ( 0.000000, 0.000000, 0.013140) 33 O ( 0.000000, 0.000000, 0.000412) 34 O ( 0.000000, 0.000000, -0.000062) 35 O ( 0.000000, 0.000000, 0.000981) 36 O ( 0.000000, 0.000000, 0.000930) 37 O ( 0.000000, 0.000000, 0.028195) 38 O ( 0.000000, 0.000000, 0.006588) 39 O ( 0.000000, 0.000000, -0.001801) 40 O ( 0.000000, 0.000000, -0.001594) 41 O ( 0.000000, 0.000000, 0.060747) 42 O ( 0.000000, 0.000000, 0.006971) 43 O ( 0.000000, 0.000000, 0.006215) 44 O ( 0.000000, 0.000000, -0.133314) 45 O ( 0.000000, 0.000000, -0.133054) 46 O ( 0.000000, 0.000000, -0.133010) 47 Ru ( 0.000000, 0.000000, 0.179210) 48 Ru ( 0.000000, 0.000000, -0.539943) 49 Ru ( 0.000000, 0.000000, 0.067638) 50 Ru ( 0.000000, 0.000000, -0.077963) 51 Ru ( 0.000000, 0.000000, 0.011487) 52 Ru ( 0.000000, 0.000000, 0.050563) 53 Ru ( 0.000000, 0.000000, 0.069491) 54 Ru ( 0.000000, 0.000000, -0.949812) 55 Ru ( 0.000000, 0.000000, 0.178216) 56 Ru ( 0.000000, 0.000000, -0.539987) 57 Ru ( 0.000000, 0.000000, 0.067902) 58 Ru ( 0.000000, 0.000000, -0.051950) 59 Ru ( 0.000000, 0.000000, 0.015643) 60 Ru ( 0.000000, 0.000000, 0.076696) 61 Ru ( 0.000000, 0.000000, 0.067854) 62 Ru ( 0.000000, 0.000000, 0.227171) 63 Ru ( 0.000000, 0.000000, -0.541571) 64 Ru ( 0.000000, 0.000000, 0.061454) 65 Ru ( 0.000000, 0.000000, -0.051705) 66 Ru ( 0.000000, 0.000000, -0.134574) 67 Ru ( 0.000000, 0.000000, 0.082685) 68 Ru ( 0.000000, 0.000000, 0.088720) 69 O ( 0.000000, 0.000000, 0.044190) 70 O ( 0.000000, 0.000000, 0.037193) 71 O ( 0.000000, 0.000000, 0.037806) 72 O ( 0.000000, 0.000000, -0.011538) 73 Ni ( 0.000000, 0.000000, 0.778239) 74 Ni ( 0.000000, 0.000000, 0.757626) 75 H ( 0.000000, 0.000000, 0.000138) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.681817 Potential: -564.591076 External: +0.000000 XC: -395.244743 Entropy (-ST): -1.692787 Local: +24.611667 -------------------------- Free energy: -533.235121 Extrapolated: -532.388728 Dipole-layer corrected work functions: 5.655710, 6.660186 eV Spin contamination: 3.643560 electrons Fermi level: -6.15795 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.27176 0.25245 -6.27332 0.25339 0 344 -6.21787 0.21516 -6.26634 0.24908 0 345 -6.13382 0.14665 -6.18157 0.18626 0 346 -6.10203 0.12125 -6.13228 0.14540 1 343 -6.24657 0.23603 -6.28811 0.26204 1 344 -6.16424 0.17191 -6.22763 0.22250 1 345 -6.10745 0.12546 -6.19247 0.19515 1 346 -6.07570 0.10175 -6.15865 0.16725 No gap Forces in eV/Ang: 0 O -0.00046 0.02436 -0.36317 1 O -0.00098 -0.00510 0.40679 2 O -0.47205 -0.00020 -0.66894 3 O 0.47199 -0.00015 -0.66868 4 O -0.00003 0.00650 -0.00032 5 O -0.00571 0.08100 0.35175 6 O -0.02874 -0.00045 -0.06046 7 O 0.02719 -0.00107 -0.06247 8 O -0.00251 0.00412 0.04203 9 O 0.00271 0.00380 -0.01733 10 O 0.01960 -0.00005 -0.03335 11 O -0.02109 -0.00040 -0.03072 12 O 0.00643 0.02394 0.03342 13 O 0.03281 0.00000 -0.01757 14 O -0.00047 -0.02724 -0.36288 15 O -0.00046 0.00673 0.40661 16 O -0.46592 -0.00191 -0.66905 17 O 0.46645 -0.00141 -0.66919 18 O -0.00018 -0.00486 -0.00241 19 O -0.00616 -0.10062 0.35119 20 O -0.03821 -0.00504 -0.05441 21 O 0.03519 -0.00652 -0.06126 22 O -0.00116 -0.00918 0.03761 23 O 0.00450 -0.00008 -0.01237 24 O 0.00674 -0.01956 -0.01542 25 O -0.00508 -0.01544 -0.01066 26 O 0.00712 -0.02224 0.03132 27 O 0.00934 0.02203 -0.00275 28 O -0.04827 0.01601 -0.02001 29 O -0.00104 -0.00110 -0.35381 30 O 0.00316 -0.00050 0.42223 31 O -0.46608 0.00202 -0.66922 32 O 0.46658 0.00144 -0.66937 33 O -0.00536 -0.00170 -0.00281 34 O -0.00873 -0.00639 0.60101 35 O -0.03663 0.00192 -0.05656 36 O 0.03376 0.00392 -0.06255 37 O 0.00090 0.00353 -0.00092 38 O -0.00634 -0.00019 -0.01566 39 O 0.00428 0.02090 -0.01724 40 O -0.00397 0.01618 -0.01198 41 O 0.00469 -0.00263 0.00440 42 O 0.00927 -0.02059 -0.01139 43 O -0.05406 -0.01503 -0.01402 44 O -0.00007 -0.00030 1.48764 45 O -0.00003 0.00066 1.48735 46 O 0.00106 0.00044 1.48866 47 Ru -0.00021 0.00142 1.66844 48 Ru 0.00111 0.00039 -2.43143 49 Ru 0.00266 -0.01190 0.42428 50 Ru 0.00377 0.00219 -0.35680 51 Ru -0.00058 -0.02678 -0.01840 52 Ru -0.00142 0.00221 -0.02613 53 Ru -0.00490 0.04406 0.00388 54 Ru 0.00376 0.00116 0.00832 55 Ru -0.00022 -0.00157 1.66836 56 Ru -0.00226 -0.00391 -2.42013 57 Ru 0.00105 0.00360 0.43180 58 Ru 0.00492 0.13533 -0.31682 59 Ru -0.00042 0.02360 -0.02023 60 Ru -0.00034 0.00455 -0.02143 61 Ru -0.00589 -0.03825 0.00428 62 Ru -0.00044 -0.00010 1.65931 63 Ru -0.00197 0.00334 -2.42224 64 Ru -0.00774 0.00020 0.46568 65 Ru 0.00467 -0.13256 -0.31582 66 Ru 0.00212 -0.00066 -0.06293 67 Ru -0.00074 -0.00660 -0.02161 68 Ru -0.01874 -0.00037 0.01664 69 O -0.01156 -0.01359 0.04142 70 O 0.01411 -0.02486 0.03854 71 O 0.00113 0.01153 0.03824 72 O -0.01731 0.00104 -0.02917 73 Ni 0.00793 0.03672 -0.01907 74 Ni 0.00725 -0.03546 -0.01988 75 H -0.00885 -0.00192 0.08970 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196011 -0.001700 20.167565 ( 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 -0.001123 0.034709 23.330712 ( 0.0000, 0.0000, 0.0000) 9 O 3.197238 0.014351 22.705059 ( 0.0000, 0.0000, 0.0000) 10 O 1.241253 1.551124 21.406141 ( 0.0000, 0.0000, 0.0000) 11 O 5.149049 1.550923 21.405987 ( 0.0000, 0.0000, 0.0000) 12 O 0.005998 0.073954 25.797859 ( 0.0000, 0.0000, 0.0000) 13 O 4.413005 1.553926 24.661806 ( 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 3.195432 3.107149 20.168824 ( 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 -0.000780 3.071363 23.330380 ( 0.0000, 0.0000, 0.0000) 23 O 3.196695 3.089576 22.701692 ( 0.0000, 0.0000, 0.0000) 24 O 1.245231 4.655875 21.415690 ( 0.0000, 0.0000, 0.0000) 25 O 5.144695 4.655215 21.415749 ( 0.0000, 0.0000, 0.0000) 26 O 0.006674 3.032816 25.797642 ( 0.0000, 0.0000, 0.0000) 27 O 4.422148 4.660616 24.568452 ( 0.0000, 0.0000, 0.0000) 28 O 1.986993 4.659551 24.562019 ( 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 3.193920 6.216091 20.175162 ( 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 -0.002340 6.215032 23.331770 ( 0.0000, 0.0000, 0.0000) 38 O 3.200096 6.216000 22.680458 ( 0.0000, 0.0000, 0.0000) 39 O 1.245171 7.773585 21.416009 ( 0.0000, 0.0000, 0.0000) 40 O 5.145036 7.773900 21.415934 ( 0.0000, 0.0000, 0.0000) 41 O -0.070577 6.212869 25.837940 ( 0.0000, 0.0000, 0.0000) 42 O 4.421257 7.767724 24.571211 ( 0.0000, 0.0000, 0.0000) 43 O 1.987164 7.770995 24.566073 ( 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 -0.002533 -0.009110 21.429348 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194818 1.551611 21.453724 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200956 -0.037499 24.864772 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003780 1.553082 24.707495 ( 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 -0.002596 3.112945 21.429036 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193740 4.656947 21.447851 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200962 3.141370 24.864459 ( 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 -0.002478 6.214792 21.476620 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194071 7.774762 21.448400 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.218637 6.214894 24.836076 ( 0.0000, 0.0000, 0.0000) 69 O 3.146698 6.204938 26.531628 ( 0.0000, 0.0000, 0.0000) 70 O 3.191121 3.147893 26.554339 ( 0.0000, 0.0000, 0.0000) 71 O 3.198378 -0.036449 26.554916 ( 0.0000, 0.0000, 0.0000) 72 O 1.987359 1.552814 24.660058 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009987 7.793465 24.585298 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010434 4.636815 24.584451 ( 0.0000, 0.0000, 2.8000) 75 H 0.678796 6.211653 26.463632 ( 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 14:04:24 -3.79 +inf -532.393887 3 1 -0.7974 iter: 2 14:05:31 -3.11 -2.90 -534.906295 3 1 -0.4210 iter: 3 14:06:38 -2.98 -1.94 -532.350788 3 1 -0.5989 iter: 4 14:07:44 -3.60 -3.00 -532.387660 3 1 -0.7532 iter: 5 14:08:49 -4.01 -3.30 -532.389475 3 1 -0.8370 iter: 6 14:09:56 -4.34 -3.76 -532.389995 3 1 -0.8612 iter: 7 14:11:02 -4.82 -3.86 -532.390654 2 1 -0.8649 iter: 8 14:12:08 -5.35 -4.01 -532.389651 2 1 -0.8642 iter: 9 14:13:14 -5.86 -4.18 -532.389720 2 1 -0.8670 iter: 10 14:14:20 -6.23 -4.22 -532.390775 2 1 -0.8665 iter: 11 14:15:27 -6.61 -4.03 -532.390047 2 1 -0.8653 iter: 12 14:16:33 -6.59 -4.36 -532.390231 2 1 -0.8654 iter: 13 14:17:39 -6.55 -4.31 -532.390263 2 1 -0.8668 iter: 14 14:18:45 -7.07 -4.57 -532.389864 2 1 -0.8656 iter: 15 14:19:51 -7.43 -4.68 -532.390013 2 1 -0.8654 Converged after 15 iterations. Dipole moment: (-56.458462, -51.723185, -0.330282) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.867954) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005209) 1 O ( 0.000000, 0.000000, -0.021284) 2 O ( 0.000000, 0.000000, 0.011788) 3 O ( 0.000000, 0.000000, 0.011783) 4 O ( 0.000000, 0.000000, 0.001504) 5 O ( 0.000000, 0.000000, -0.007413) 6 O ( 0.000000, 0.000000, 0.001295) 7 O ( 0.000000, 0.000000, 0.001390) 8 O ( 0.000000, 0.000000, 0.025783) 9 O ( 0.000000, 0.000000, 0.009568) 10 O ( 0.000000, 0.000000, 0.006901) 11 O ( 0.000000, 0.000000, 0.006221) 12 O ( 0.000000, 0.000000, -0.184427) 13 O ( 0.000000, 0.000000, -0.011473) 14 O ( 0.000000, 0.000000, 0.005146) 15 O ( 0.000000, 0.000000, -0.021285) 16 O ( 0.000000, 0.000000, 0.013319) 17 O ( 0.000000, 0.000000, 0.013298) 18 O ( 0.000000, 0.000000, 0.001322) 19 O ( 0.000000, 0.000000, -0.007312) 20 O ( 0.000000, 0.000000, 0.000993) 21 O ( 0.000000, 0.000000, 0.000943) 22 O ( 0.000000, 0.000000, 0.025304) 23 O ( 0.000000, 0.000000, 0.009455) 24 O ( 0.000000, 0.000000, -0.001842) 25 O ( 0.000000, 0.000000, -0.001678) 26 O ( 0.000000, 0.000000, -0.182915) 27 O ( 0.000000, 0.000000, 0.006354) 28 O ( 0.000000, 0.000000, 0.005577) 29 O ( 0.000000, 0.000000, 0.003849) 30 O ( 0.000000, 0.000000, -0.020036) 31 O ( 0.000000, 0.000000, 0.013347) 32 O ( 0.000000, 0.000000, 0.013324) 33 O ( 0.000000, 0.000000, 0.000372) 34 O ( 0.000000, 0.000000, -0.000140) 35 O ( 0.000000, 0.000000, 0.000977) 36 O ( 0.000000, 0.000000, 0.000926) 37 O ( 0.000000, 0.000000, 0.028610) 38 O ( 0.000000, 0.000000, 0.006970) 39 O ( 0.000000, 0.000000, -0.001843) 40 O ( 0.000000, 0.000000, -0.001647) 41 O ( 0.000000, 0.000000, 0.060972) 42 O ( 0.000000, 0.000000, 0.007055) 43 O ( 0.000000, 0.000000, 0.006343) 44 O ( 0.000000, 0.000000, -0.134416) 45 O ( 0.000000, 0.000000, -0.134164) 46 O ( 0.000000, 0.000000, -0.133936) 47 Ru ( 0.000000, 0.000000, 0.183298) 48 Ru ( 0.000000, 0.000000, -0.544859) 49 Ru ( 0.000000, 0.000000, 0.068187) 50 Ru ( 0.000000, 0.000000, -0.078926) 51 Ru ( 0.000000, 0.000000, 0.010828) 52 Ru ( 0.000000, 0.000000, 0.051277) 53 Ru ( 0.000000, 0.000000, 0.069837) 54 Ru ( 0.000000, 0.000000, -0.956445) 55 Ru ( 0.000000, 0.000000, 0.182284) 56 Ru ( 0.000000, 0.000000, -0.542725) 57 Ru ( 0.000000, 0.000000, 0.068427) 58 Ru ( 0.000000, 0.000000, -0.052191) 59 Ru ( 0.000000, 0.000000, 0.015101) 60 Ru ( 0.000000, 0.000000, 0.078143) 61 Ru ( 0.000000, 0.000000, 0.068094) 62 Ru ( 0.000000, 0.000000, 0.227580) 63 Ru ( 0.000000, 0.000000, -0.544297) 64 Ru ( 0.000000, 0.000000, 0.061202) 65 Ru ( 0.000000, 0.000000, -0.051909) 66 Ru ( 0.000000, 0.000000, -0.137155) 67 Ru ( 0.000000, 0.000000, 0.084095) 68 Ru ( 0.000000, 0.000000, 0.086693) 69 O ( 0.000000, 0.000000, 0.043337) 70 O ( 0.000000, 0.000000, 0.037584) 71 O ( 0.000000, 0.000000, 0.038233) 72 O ( 0.000000, 0.000000, -0.011561) 73 Ni ( 0.000000, 0.000000, 0.787029) 74 Ni ( 0.000000, 0.000000, 0.765884) 75 H ( 0.000000, 0.000000, 0.000145) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.711343 Potential: -564.627677 External: +0.000000 XC: -395.240013 Entropy (-ST): -1.692440 Local: +24.612553 -------------------------- Free energy: -533.236233 Extrapolated: -532.390013 Dipole-layer corrected work functions: 5.656345, 6.658393 eV Spin contamination: 3.676403 electrons Fermi level: -6.15737 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.27040 0.25196 -6.27349 0.25385 0 344 -6.21709 0.21500 -6.26519 0.24872 0 345 -6.13225 0.14584 -6.18111 0.18636 0 346 -6.10178 0.12150 -6.13134 0.14510 1 343 -6.24568 0.23582 -6.28709 0.26179 1 344 -6.16383 0.17205 -6.22707 0.22251 1 345 -6.10682 0.12542 -6.19232 0.19550 1 346 -6.07554 0.10204 -6.15745 0.16673 No gap Forces in eV/Ang: 0 O -0.00046 0.02456 -0.36465 1 O -0.00095 -0.00517 0.40726 2 O -0.47230 -0.00020 -0.66985 3 O 0.47223 -0.00014 -0.66959 4 O 0.00075 0.00346 -0.00224 5 O -0.00607 0.08020 0.34672 6 O -0.02842 -0.00045 -0.06217 7 O 0.02694 -0.00109 -0.06428 8 O -0.00296 -0.00290 0.03807 9 O 0.00245 0.00041 -0.01354 10 O 0.01163 -0.00044 -0.03111 11 O -0.01550 -0.00078 -0.03234 12 O 0.00982 0.00444 0.01643 13 O 0.02618 -0.00061 -0.00671 14 O -0.00046 -0.02754 -0.36439 15 O -0.00042 0.00676 0.40706 16 O -0.46598 -0.00196 -0.67000 17 O 0.46653 -0.00146 -0.67012 18 O 0.00125 -0.00230 -0.00393 19 O -0.00653 -0.09988 0.34625 20 O -0.03795 -0.00520 -0.05513 21 O 0.03486 -0.00679 -0.06244 22 O -0.00209 -0.00359 0.03532 23 O 0.00421 0.00228 -0.00831 24 O 0.00854 -0.01208 -0.01733 25 O -0.00873 -0.00819 -0.01450 26 O 0.01029 -0.00385 0.01493 27 O 0.01294 0.01265 0.00161 28 O -0.03985 0.00431 -0.00856 29 O -0.00108 -0.00110 -0.35578 30 O 0.00329 -0.00048 0.42222 31 O -0.46615 0.00205 -0.67017 32 O 0.46665 0.00148 -0.67030 33 O -0.00460 -0.00099 -0.00321 34 O -0.00873 -0.00672 0.59803 35 O -0.03652 0.00208 -0.05706 36 O 0.03360 0.00420 -0.06350 37 O -0.00007 0.00253 -0.00435 38 O -0.00361 -0.00002 -0.01499 39 O 0.00654 0.01540 -0.01851 40 O -0.00829 0.01103 -0.01523 41 O 0.00902 -0.00165 0.00470 42 O 0.01345 -0.00908 -0.00497 43 O -0.04354 -0.00284 -0.00461 44 O -0.00006 0.00013 1.48601 45 O -0.00002 0.00022 1.48576 46 O 0.00104 0.00045 1.48755 47 Ru -0.00020 0.00127 1.66545 48 Ru 0.00112 0.00038 -2.43402 49 Ru 0.00254 -0.01151 0.42160 50 Ru 0.00370 0.00225 -0.35929 51 Ru -0.00106 -0.00793 0.00275 52 Ru -0.00011 0.00276 -0.02066 53 Ru -0.00868 0.01601 0.00062 54 Ru 0.00272 -0.00030 -0.00808 55 Ru -0.00021 -0.00142 1.66539 56 Ru -0.00230 -0.00384 -2.42220 57 Ru 0.00088 0.00348 0.42854 58 Ru 0.00490 0.13360 -0.32183 59 Ru -0.00088 0.00684 -0.00033 60 Ru 0.00035 0.00475 -0.00937 61 Ru -0.00768 -0.01223 0.00102 62 Ru -0.00043 -0.00010 1.65635 63 Ru -0.00203 0.00327 -2.42425 64 Ru -0.00811 -0.00001 0.46197 65 Ru 0.00465 -0.13082 -0.32083 66 Ru 0.00100 0.00024 -0.03014 67 Ru -0.00016 -0.00570 -0.00975 68 Ru -0.02632 0.00033 0.02024 69 O -0.01535 -0.01151 0.02829 70 O 0.01308 -0.02289 0.02009 71 O 0.00053 0.01113 0.01813 72 O -0.01087 0.00064 -0.01638 73 Ni 0.00211 0.03652 -0.01028 74 Ni 0.00236 -0.03544 -0.01167 75 H -0.02210 -0.00317 0.07500 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195959 -0.001353 20.167044 ( 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 -0.001249 0.035481 23.330855 ( 0.0000, 0.0000, 0.0000) 9 O 3.197421 0.014768 22.703470 ( 0.0000, 0.0000, 0.0000) 10 O 1.241584 1.551059 21.403934 ( 0.0000, 0.0000, 0.0000) 11 O 5.148435 1.550834 21.403866 ( 0.0000, 0.0000, 0.0000) 12 O 0.006610 0.076867 25.801281 ( 0.0000, 0.0000, 0.0000) 13 O 4.413524 1.553907 24.660187 ( 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 3.195354 3.106906 20.168134 ( 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 -0.000806 3.070335 23.330314 ( 0.0000, 0.0000, 0.0000) 23 O 3.197032 3.089412 22.700511 ( 0.0000, 0.0000, 0.0000) 24 O 1.245455 4.654475 21.414581 ( 0.0000, 0.0000, 0.0000) 25 O 5.144616 4.654125 21.414978 ( 0.0000, 0.0000, 0.0000) 26 O 0.007310 3.030125 25.800970 ( 0.0000, 0.0000, 0.0000) 27 O 4.420896 4.661827 24.568466 ( 0.0000, 0.0000, 0.0000) 28 O 1.986192 4.659929 24.561051 ( 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 3.193508 6.215961 20.174325 ( 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 -0.002157 6.215238 23.329349 ( 0.0000, 0.0000, 0.0000) 38 O 3.199366 6.215943 22.678872 ( 0.0000, 0.0000, 0.0000) 39 O 1.245262 7.775039 21.414761 ( 0.0000, 0.0000, 0.0000) 40 O 5.145002 7.775010 21.415027 ( 0.0000, 0.0000, 0.0000) 41 O -0.068758 6.212618 25.838919 ( 0.0000, 0.0000, 0.0000) 42 O 4.420007 7.766701 24.570702 ( 0.0000, 0.0000, 0.0000) 43 O 1.986155 7.770608 24.565469 ( 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 -0.002581 -0.009063 21.428531 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194711 1.551745 21.452955 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200729 -0.036801 24.865772 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004029 1.553147 24.709584 ( 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 -0.002623 3.112750 21.428160 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193762 4.656856 21.446950 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200664 3.141060 24.865452 ( 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 -0.002300 6.214708 21.473907 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194055 7.774749 21.447449 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217361 6.215040 24.837813 ( 0.0000, 0.0000, 0.0000) 69 O 3.145742 6.203795 26.533679 ( 0.0000, 0.0000, 0.0000) 70 O 3.192221 3.145928 26.555930 ( 0.0000, 0.0000, 0.0000) 71 O 3.198441 -0.035592 26.556468 ( 0.0000, 0.0000, 0.0000) 72 O 1.987717 1.552889 24.657564 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010333 7.793672 24.584603 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010747 4.636622 24.583667 ( 0.0000, 0.0000, 2.8000) 75 H 0.676816 6.211528 26.469902 ( 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 14:22:12 -3.40 +inf -532.383364 3 1 -0.7883 iter: 2 14:23:18 -3.64 -3.13 -532.618170 3 1 -0.9136 iter: 3 14:24:25 -3.66 -2.54 -532.510587 3 1 -0.8322 iter: 4 14:25:31 -4.01 -2.51 -532.393168 3 1 -0.8775 iter: 5 14:26:37 -4.79 -3.68 -532.393966 2 1 -0.8758 iter: 6 14:27:43 -5.38 -3.78 -532.390591 2 1 -0.8667 iter: 7 14:28:49 -5.87 -3.81 -532.391463 2 1 -0.8674 iter: 8 14:29:55 -5.79 -3.99 -532.393329 2 1 -0.8672 iter: 9 14:31:01 -6.08 -3.82 -532.392453 2 1 -0.8614 iter: 10 14:32:07 -6.37 -3.75 -532.390803 2 1 -0.8635 iter: 11 14:33:13 -6.32 -3.99 -532.392251 2 1 -0.8664 iter: 12 14:34:19 -6.22 -4.12 -532.391062 2 1 -0.8629 iter: 13 14:35:25 -6.51 -4.51 -532.391217 2 1 -0.8630 iter: 14 14:36:31 -7.18 -4.59 -532.391081 2 1 -0.8624 iter: 15 14:37:37 -7.40 -4.52 -532.391342 2 1 -0.8616 iter: 16 14:38:43 -7.59 -4.57 -532.391225 2 1 -0.8617 Converged after 16 iterations. Dipole moment: (-56.672272, -52.099916, -0.329253) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.864446) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005322) 1 O ( 0.000000, 0.000000, -0.021284) 2 O ( 0.000000, 0.000000, 0.012093) 3 O ( 0.000000, 0.000000, 0.012088) 4 O ( 0.000000, 0.000000, 0.001501) 5 O ( 0.000000, 0.000000, -0.007547) 6 O ( 0.000000, 0.000000, 0.001299) 7 O ( 0.000000, 0.000000, 0.001393) 8 O ( 0.000000, 0.000000, 0.026268) 9 O ( 0.000000, 0.000000, 0.009738) 10 O ( 0.000000, 0.000000, 0.006839) 11 O ( 0.000000, 0.000000, 0.006161) 12 O ( 0.000000, 0.000000, -0.186253) 13 O ( 0.000000, 0.000000, -0.011558) 14 O ( 0.000000, 0.000000, 0.005255) 15 O ( 0.000000, 0.000000, -0.021287) 16 O ( 0.000000, 0.000000, 0.013544) 17 O ( 0.000000, 0.000000, 0.013522) 18 O ( 0.000000, 0.000000, 0.001333) 19 O ( 0.000000, 0.000000, -0.007454) 20 O ( 0.000000, 0.000000, 0.000990) 21 O ( 0.000000, 0.000000, 0.000939) 22 O ( 0.000000, 0.000000, 0.025762) 23 O ( 0.000000, 0.000000, 0.009621) 24 O ( 0.000000, 0.000000, -0.001879) 25 O ( 0.000000, 0.000000, -0.001722) 26 O ( 0.000000, 0.000000, -0.184705) 27 O ( 0.000000, 0.000000, 0.006277) 28 O ( 0.000000, 0.000000, 0.005543) 29 O ( 0.000000, 0.000000, 0.003906) 30 O ( 0.000000, 0.000000, -0.020040) 31 O ( 0.000000, 0.000000, 0.013573) 32 O ( 0.000000, 0.000000, 0.013548) 33 O ( 0.000000, 0.000000, 0.000339) 34 O ( 0.000000, 0.000000, -0.000195) 35 O ( 0.000000, 0.000000, 0.000976) 36 O ( 0.000000, 0.000000, 0.000924) 37 O ( 0.000000, 0.000000, 0.028920) 38 O ( 0.000000, 0.000000, 0.007258) 39 O ( 0.000000, 0.000000, -0.001871) 40 O ( 0.000000, 0.000000, -0.001688) 41 O ( 0.000000, 0.000000, 0.060841) 42 O ( 0.000000, 0.000000, 0.006940) 43 O ( 0.000000, 0.000000, 0.006347) 44 O ( 0.000000, 0.000000, -0.135489) 45 O ( 0.000000, 0.000000, -0.135255) 46 O ( 0.000000, 0.000000, -0.134870) 47 Ru ( 0.000000, 0.000000, 0.187646) 48 Ru ( 0.000000, 0.000000, -0.549814) 49 Ru ( 0.000000, 0.000000, 0.068920) 50 Ru ( 0.000000, 0.000000, -0.079941) 51 Ru ( 0.000000, 0.000000, 0.010306) 52 Ru ( 0.000000, 0.000000, 0.052142) 53 Ru ( 0.000000, 0.000000, 0.070965) 54 Ru ( 0.000000, 0.000000, -0.963826) 55 Ru ( 0.000000, 0.000000, 0.186629) 56 Ru ( 0.000000, 0.000000, -0.546273) 57 Ru ( 0.000000, 0.000000, 0.069117) 58 Ru ( 0.000000, 0.000000, -0.052584) 59 Ru ( 0.000000, 0.000000, 0.014659) 60 Ru ( 0.000000, 0.000000, 0.079283) 61 Ru ( 0.000000, 0.000000, 0.069040) 62 Ru ( 0.000000, 0.000000, 0.229251) 63 Ru ( 0.000000, 0.000000, -0.547773) 64 Ru ( 0.000000, 0.000000, 0.061179) 65 Ru ( 0.000000, 0.000000, -0.052250) 66 Ru ( 0.000000, 0.000000, -0.139805) 67 Ru ( 0.000000, 0.000000, 0.085091) 68 Ru ( 0.000000, 0.000000, 0.085551) 69 O ( 0.000000, 0.000000, 0.043082) 70 O ( 0.000000, 0.000000, 0.038548) 71 O ( 0.000000, 0.000000, 0.039272) 72 O ( 0.000000, 0.000000, -0.011557) 73 Ni ( 0.000000, 0.000000, 0.794506) 74 Ni ( 0.000000, 0.000000, 0.773056) 75 H ( 0.000000, 0.000000, 0.000163) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.522173 Potential: -564.486867 External: +0.000000 XC: -395.194782 Entropy (-ST): -1.692056 Local: +24.614279 -------------------------- Free energy: -533.237253 Extrapolated: -532.391225 Dipole-layer corrected work functions: 5.656773, 6.655698 eV Spin contamination: 3.712731 electrons Fermi level: -6.15624 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.26827 0.25135 -6.27342 0.25449 0 344 -6.21552 0.21467 -6.26358 0.24842 0 345 -6.12979 0.14476 -6.17985 0.18625 0 346 -6.10119 0.12192 -6.13079 0.14557 1 343 -6.24389 0.23537 -6.28531 0.26142 1 344 -6.16283 0.17216 -6.22614 0.22266 1 345 -6.10552 0.12528 -6.19132 0.19561 1 346 -6.07448 0.10210 -6.15538 0.16595 Gap: 0.007 eV Transition (v -> c): (s=0, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=346, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00044 0.02522 -0.36446 1 O -0.00089 -0.00529 0.40655 2 O -0.47281 -0.00019 -0.67079 3 O 0.47268 -0.00013 -0.67051 4 O 0.00161 -0.00188 -0.00234 5 O -0.00657 0.07900 0.33815 6 O -0.02794 -0.00048 -0.06398 7 O 0.02656 -0.00112 -0.06606 8 O -0.00309 -0.01281 0.02554 9 O 0.00104 -0.00698 -0.00106 10 O -0.00020 -0.00033 -0.01805 11 O -0.00536 -0.00139 -0.02731 12 O 0.01401 -0.03206 -0.02157 13 O 0.00528 -0.00137 0.01150 14 O -0.00044 -0.02832 -0.36426 15 O -0.00037 0.00675 0.40635 16 O -0.46621 -0.00198 -0.67096 17 O 0.46676 -0.00147 -0.67103 18 O 0.00331 0.00242 -0.00353 19 O -0.00703 -0.09867 0.33769 20 O -0.03749 -0.00531 -0.05551 21 O 0.03425 -0.00714 -0.06345 22 O -0.00310 0.00604 0.02545 23 O 0.00200 0.00566 0.00318 24 O 0.00472 0.00338 -0.01312 25 O -0.00826 0.00601 -0.01465 26 O 0.01515 0.03020 -0.02057 27 O 0.01840 -0.00364 0.00808 28 O -0.01523 -0.01437 0.01112 29 O -0.00113 -0.00109 -0.35581 30 O 0.00357 -0.00038 0.42162 31 O -0.46639 0.00205 -0.67111 32 O 0.46690 0.00148 -0.67120 33 O -0.00240 0.00073 -0.00139 34 O -0.00857 -0.00714 0.58963 35 O -0.03635 0.00221 -0.05708 36 O 0.03327 0.00458 -0.06415 37 O -0.00102 0.00032 0.00145 38 O -0.00034 0.00002 -0.00385 39 O 0.00419 0.00226 -0.01191 40 O -0.00921 -0.00025 -0.01361 41 O 0.00920 0.00092 -0.00817 42 O 0.01849 0.00953 0.00728 43 O -0.01406 0.01626 0.01038 44 O -0.00004 0.00051 1.48572 45 O -0.00001 -0.00015 1.48553 46 O 0.00098 0.00046 1.48770 47 Ru -0.00019 0.00122 1.66342 48 Ru 0.00117 0.00033 -2.43608 49 Ru 0.00233 -0.01107 0.41605 50 Ru 0.00361 0.00218 -0.36247 51 Ru -0.00223 0.00667 0.01896 52 Ru 0.00086 0.00330 -0.01501 53 Ru -0.00717 -0.01195 0.00330 54 Ru -0.00010 -0.00170 -0.01624 55 Ru -0.00020 -0.00138 1.66335 56 Ru -0.00235 -0.00375 -2.42418 57 Ru 0.00063 0.00359 0.42177 58 Ru 0.00495 0.13047 -0.32829 59 Ru -0.00189 -0.00494 0.01519 60 Ru 0.00142 0.00371 0.00177 61 Ru -0.00358 0.01348 0.00528 62 Ru -0.00042 -0.00010 1.65411 63 Ru -0.00211 0.00323 -2.42604 64 Ru -0.00889 -0.00043 0.45448 65 Ru 0.00469 -0.12747 -0.32717 66 Ru -0.00060 0.00228 0.00618 67 Ru 0.00071 -0.00299 0.00083 68 Ru -0.02732 0.00087 0.02945 69 O -0.01901 -0.00501 0.00719 70 O 0.00851 -0.01546 -0.01503 71 O -0.00081 0.01051 -0.01731 72 O 0.00191 -0.00057 0.00545 73 Ni -0.00811 0.02791 0.01065 74 Ni -0.00658 -0.02792 0.00854 75 H -0.03957 -0.00521 0.04790 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195980 -0.001321 20.166967 ( 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 -0.001323 0.035361 23.331505 ( 0.0000, 0.0000, 0.0000) 9 O 3.197466 0.014707 22.703240 ( 0.0000, 0.0000, 0.0000) 10 O 1.241718 1.551049 21.403295 ( 0.0000, 0.0000, 0.0000) 11 O 5.148182 1.550802 21.403099 ( 0.0000, 0.0000, 0.0000) 12 O 0.006916 0.076726 25.801416 ( 0.0000, 0.0000, 0.0000) 13 O 4.413849 1.553884 24.660152 ( 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 3.195401 3.106902 20.168013 ( 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 -0.000865 3.070300 23.330918 ( 0.0000, 0.0000, 0.0000) 23 O 3.197114 3.089494 22.700411 ( 0.0000, 0.0000, 0.0000) 24 O 1.245593 4.654312 21.414200 ( 0.0000, 0.0000, 0.0000) 25 O 5.144442 4.654051 21.414624 ( 0.0000, 0.0000, 0.0000) 26 O 0.007641 3.030264 25.801098 ( 0.0000, 0.0000, 0.0000) 27 O 4.421140 4.661996 24.568568 ( 0.0000, 0.0000, 0.0000) 28 O 1.985610 4.659839 24.561032 ( 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 3.193406 6.215953 20.174226 ( 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 -0.002156 6.215282 23.329183 ( 0.0000, 0.0000, 0.0000) 38 O 3.199272 6.215939 22.678614 ( 0.0000, 0.0000, 0.0000) 39 O 1.245367 7.775306 21.414378 ( 0.0000, 0.0000, 0.0000) 40 O 5.144822 7.775184 21.414673 ( 0.0000, 0.0000, 0.0000) 41 O -0.068395 6.212598 25.838946 ( 0.0000, 0.0000, 0.0000) 42 O 4.420245 7.766639 24.570705 ( 0.0000, 0.0000, 0.0000) 43 O 1.985538 7.770735 24.565498 ( 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 -0.002623 -0.009102 21.428699 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194707 1.551818 21.452523 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200571 -0.036670 24.865914 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004071 1.553131 24.709546 ( 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 -0.002656 3.112789 21.428253 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193781 4.656929 21.446799 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200551 3.141018 24.865630 ( 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 -0.002282 6.214734 21.473447 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194057 7.774669 21.447278 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216724 6.215062 24.838452 ( 0.0000, 0.0000, 0.0000) 69 O 3.145292 6.203552 26.534231 ( 0.0000, 0.0000, 0.0000) 70 O 3.192521 3.145396 26.556033 ( 0.0000, 0.0000, 0.0000) 71 O 3.198438 -0.035297 26.556531 ( 0.0000, 0.0000, 0.0000) 72 O 1.987655 1.552890 24.657297 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010278 7.794362 24.584589 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010709 4.635940 24.583608 ( 0.0000, 0.0000, 2.8000) 75 H 0.675928 6.211423 26.471608 ( 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 14:41:04 -4.16 +inf -532.577572 3 1 -0.7678 iter: 2 14:42:11 -2.40 -2.50 -552.483144 3 1 +1.2989 iter: 3 14:43:17 -2.47 -1.45 -532.311217 3 1 -0.2048 iter: 4 14:44:23 -3.08 -2.82 -532.394969 3 1 -0.6329 iter: 5 14:45:30 -3.60 -3.03 -532.398959 3 1 -0.8041 iter: 6 14:46:35 -3.99 -3.36 -532.391144 3 1 -0.8378 iter: 7 14:47:42 -4.41 -3.62 -532.390528 2 1 -0.8536 iter: 8 14:48:48 -4.88 -3.80 -532.389867 2 1 -0.8598 iter: 9 14:49:54 -5.33 -3.61 -532.391282 2 1 -0.8626 iter: 10 14:51:01 -5.45 -3.75 -532.392073 3 1 -0.8480 iter: 11 14:52:07 -5.83 -3.64 -532.391651 3 1 -0.8533 iter: 12 14:53:13 -6.50 -4.29 -532.390793 2 1 -0.8532 iter: 13 14:54:18 -6.83 -4.27 -532.391581 2 1 -0.8550 iter: 14 14:55:25 -6.87 -4.42 -532.391561 2 1 -0.8542 iter: 15 14:56:31 -7.12 -4.34 -532.391285 2 1 -0.8542 iter: 16 14:57:37 -7.20 -4.56 -532.391085 2 1 -0.8555 iter: 17 14:58:43 -7.46 -4.76 -532.391245 2 1 -0.8556 Converged after 17 iterations. Dipole moment: (-56.719728, -52.112562, -0.329316) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.853389) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005340) 1 O ( 0.000000, 0.000000, -0.021160) 2 O ( 0.000000, 0.000000, 0.012073) 3 O ( 0.000000, 0.000000, 0.012068) 4 O ( 0.000000, 0.000000, 0.001479) 5 O ( 0.000000, 0.000000, -0.007496) 6 O ( 0.000000, 0.000000, 0.001288) 7 O ( 0.000000, 0.000000, 0.001381) 8 O ( 0.000000, 0.000000, 0.026150) 9 O ( 0.000000, 0.000000, 0.009762) 10 O ( 0.000000, 0.000000, 0.006788) 11 O ( 0.000000, 0.000000, 0.006114) 12 O ( 0.000000, 0.000000, -0.184581) 13 O ( 0.000000, 0.000000, -0.011525) 14 O ( 0.000000, 0.000000, 0.005272) 15 O ( 0.000000, 0.000000, -0.021165) 16 O ( 0.000000, 0.000000, 0.013451) 17 O ( 0.000000, 0.000000, 0.013429) 18 O ( 0.000000, 0.000000, 0.001319) 19 O ( 0.000000, 0.000000, -0.007405) 20 O ( 0.000000, 0.000000, 0.000978) 21 O ( 0.000000, 0.000000, 0.000925) 22 O ( 0.000000, 0.000000, 0.025634) 23 O ( 0.000000, 0.000000, 0.009644) 24 O ( 0.000000, 0.000000, -0.001905) 25 O ( 0.000000, 0.000000, -0.001738) 26 O ( 0.000000, 0.000000, -0.183057) 27 O ( 0.000000, 0.000000, 0.006449) 28 O ( 0.000000, 0.000000, 0.005726) 29 O ( 0.000000, 0.000000, 0.003872) 30 O ( 0.000000, 0.000000, -0.019924) 31 O ( 0.000000, 0.000000, 0.013479) 32 O ( 0.000000, 0.000000, 0.013454) 33 O ( 0.000000, 0.000000, 0.000321) 34 O ( 0.000000, 0.000000, -0.000222) 35 O ( 0.000000, 0.000000, 0.000966) 36 O ( 0.000000, 0.000000, 0.000912) 37 O ( 0.000000, 0.000000, 0.028963) 38 O ( 0.000000, 0.000000, 0.007377) 39 O ( 0.000000, 0.000000, -0.001895) 40 O ( 0.000000, 0.000000, -0.001706) 41 O ( 0.000000, 0.000000, 0.060595) 42 O ( 0.000000, 0.000000, 0.007095) 43 O ( 0.000000, 0.000000, 0.006543) 44 O ( 0.000000, 0.000000, -0.134075) 45 O ( 0.000000, 0.000000, -0.133855) 46 O ( 0.000000, 0.000000, -0.133379) 47 Ru ( 0.000000, 0.000000, 0.188157) 48 Ru ( 0.000000, 0.000000, -0.546848) 49 Ru ( 0.000000, 0.000000, 0.068898) 50 Ru ( 0.000000, 0.000000, -0.079994) 51 Ru ( 0.000000, 0.000000, 0.009398) 52 Ru ( 0.000000, 0.000000, 0.052269) 53 Ru ( 0.000000, 0.000000, 0.070062) 54 Ru ( 0.000000, 0.000000, -0.959052) 55 Ru ( 0.000000, 0.000000, 0.187170) 56 Ru ( 0.000000, 0.000000, -0.542448) 57 Ru ( 0.000000, 0.000000, 0.069062) 58 Ru ( 0.000000, 0.000000, -0.052419) 59 Ru ( 0.000000, 0.000000, 0.013776) 60 Ru ( 0.000000, 0.000000, 0.079278) 61 Ru ( 0.000000, 0.000000, 0.068085) 62 Ru ( 0.000000, 0.000000, 0.227436) 63 Ru ( 0.000000, 0.000000, -0.543879) 64 Ru ( 0.000000, 0.000000, 0.060787) 65 Ru ( 0.000000, 0.000000, -0.052047) 66 Ru ( 0.000000, 0.000000, -0.140558) 67 Ru ( 0.000000, 0.000000, 0.084940) 68 Ru ( 0.000000, 0.000000, 0.084084) 69 O ( 0.000000, 0.000000, 0.042050) 70 O ( 0.000000, 0.000000, 0.037793) 71 O ( 0.000000, 0.000000, 0.038532) 72 O ( 0.000000, 0.000000, -0.011468) 73 Ni ( 0.000000, 0.000000, 0.795831) 74 Ni ( 0.000000, 0.000000, 0.774327) 75 H ( 0.000000, 0.000000, 0.000166) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.431582 Potential: -564.424901 External: +0.000000 XC: -395.166643 Entropy (-ST): -1.692557 Local: +24.614997 -------------------------- Free energy: -533.237523 Extrapolated: -532.391245 Dipole-layer corrected work functions: 5.656032, 6.655149 eV Spin contamination: 3.705596 electrons Fermi level: -6.15559 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.26763 0.25135 -6.27228 0.25419 0 344 -6.21464 0.21449 -6.26295 0.24843 0 345 -6.12858 0.14429 -6.17885 0.18596 0 346 -6.10087 0.12217 -6.13044 0.14582 1 343 -6.24338 0.23546 -6.28418 0.26115 1 344 -6.16251 0.17243 -6.22499 0.22228 1 345 -6.10452 0.12501 -6.19032 0.19532 1 346 -6.07385 0.10211 -6.15537 0.16649 Gap: 0.007 eV Transition (v -> c): (s=0, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=346, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00043 0.02532 -0.36322 1 O -0.00090 -0.00555 0.40504 2 O -0.47284 -0.00018 -0.66977 3 O 0.47272 -0.00013 -0.66949 4 O 0.00110 -0.00174 -0.00126 5 O -0.00650 0.07863 0.33942 6 O -0.02793 -0.00050 -0.06326 7 O 0.02657 -0.00110 -0.06512 8 O -0.00335 -0.01224 0.01542 9 O 0.00106 -0.00501 -0.00280 10 O -0.00344 -0.00014 -0.01262 11 O -0.00297 -0.00162 -0.02339 12 O 0.01469 -0.02225 -0.01543 13 O -0.00150 -0.00172 0.01171 14 O -0.00043 -0.02840 -0.36304 15 O -0.00039 0.00695 0.40485 16 O -0.46629 -0.00196 -0.66988 17 O 0.46684 -0.00146 -0.66995 18 O 0.00295 0.00250 -0.00289 19 O -0.00694 -0.09827 0.33879 20 O -0.03756 -0.00521 -0.05488 21 O 0.03434 -0.00709 -0.06266 22 O -0.00335 0.00635 0.01501 23 O 0.00213 0.00414 0.00212 24 O 0.00075 0.00246 -0.00918 25 O -0.00437 0.00499 -0.01159 26 O 0.01555 0.02070 -0.01441 27 O 0.00579 -0.00232 0.00729 28 O -0.00629 -0.01200 0.01324 29 O -0.00115 -0.00108 -0.35529 30 O 0.00361 -0.00034 0.42021 31 O -0.46646 0.00203 -0.67003 32 O 0.46698 0.00147 -0.67010 33 O -0.00288 0.00088 -0.00181 34 O -0.00843 -0.00696 0.59106 35 O -0.03644 0.00216 -0.05641 36 O 0.03337 0.00454 -0.06338 37 O 0.00040 0.00062 -0.00149 38 O -0.00120 -0.00006 -0.00343 39 O 0.00037 0.00334 -0.00754 40 O -0.00547 0.00102 -0.01018 41 O -0.00421 -0.00017 0.00099 42 O 0.00547 0.00663 0.00758 43 O -0.00501 0.01217 0.01156 44 O -0.00004 0.00063 1.48733 45 O -0.00001 -0.00026 1.48715 46 O 0.00098 0.00045 1.48961 47 Ru -0.00019 0.00100 1.66515 48 Ru 0.00119 0.00031 -2.43303 49 Ru 0.00226 -0.01097 0.41779 50 Ru 0.00367 0.00202 -0.35863 51 Ru -0.00183 0.00556 0.01315 52 Ru 0.00073 0.00126 -0.00519 53 Ru -0.00131 -0.01251 -0.00269 54 Ru -0.00185 -0.00152 0.00062 55 Ru -0.00019 -0.00116 1.66508 56 Ru -0.00235 -0.00360 -2.42091 57 Ru 0.00057 0.00369 0.42349 58 Ru 0.00506 0.12900 -0.32612 59 Ru -0.00141 -0.00383 0.01118 60 Ru 0.00045 0.00007 0.00646 61 Ru 0.00213 0.01458 -0.00205 62 Ru -0.00042 -0.00009 1.65619 63 Ru -0.00212 0.00309 -2.42268 64 Ru -0.00944 -0.00065 0.45657 65 Ru 0.00481 -0.12581 -0.32481 66 Ru -0.00094 0.00239 0.01461 67 Ru -0.00013 0.00176 0.00522 68 Ru -0.01292 0.00047 0.02034 69 O -0.02024 -0.00474 0.01147 70 O 0.00930 -0.01354 -0.00925 71 O -0.00107 0.00995 -0.01165 72 O 0.00689 -0.00080 0.00492 73 Ni -0.00633 0.00793 0.01081 74 Ni -0.00528 -0.00866 0.00993 75 H -0.04399 -0.00564 0.03756 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196027 -0.001192 20.166620 ( 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 -0.001609 0.035059 23.333052 ( 0.0000, 0.0000, 0.0000) 9 O 3.197646 0.014615 22.702153 ( 0.0000, 0.0000, 0.0000) 10 O 1.241934 1.551006 21.401042 ( 0.0000, 0.0000, 0.0000) 11 O 5.147444 1.550660 21.400290 ( 0.0000, 0.0000, 0.0000) 12 O 0.008149 0.076964 25.802493 ( 0.0000, 0.0000, 0.0000) 13 O 4.414461 1.553779 24.659863 ( 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 3.195542 3.106886 20.167465 ( 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 -0.001087 3.070063 23.332288 ( 0.0000, 0.0000, 0.0000) 23 O 3.197449 3.089689 22.699863 ( 0.0000, 0.0000, 0.0000) 24 O 1.245880 4.653579 21.412894 ( 0.0000, 0.0000, 0.0000) 25 O 5.144030 4.653666 21.413402 ( 0.0000, 0.0000, 0.0000) 26 O 0.008953 3.030057 25.802163 ( 0.0000, 0.0000, 0.0000) 27 O 4.421136 4.662686 24.568969 ( 0.0000, 0.0000, 0.0000) 28 O 1.984225 4.659477 24.561082 ( 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 3.192980 6.215922 20.173685 ( 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 -0.002058 6.215458 23.327939 ( 0.0000, 0.0000, 0.0000) 38 O 3.198785 6.215907 22.677498 ( 0.0000, 0.0000, 0.0000) 39 O 1.245538 7.776424 21.413078 ( 0.0000, 0.0000, 0.0000) 40 O 5.144379 7.775943 21.413450 ( 0.0000, 0.0000, 0.0000) 41 O -0.067407 6.212455 25.839446 ( 0.0000, 0.0000, 0.0000) 42 O 4.420211 7.766318 24.570766 ( 0.0000, 0.0000, 0.0000) 43 O 1.984057 7.771144 24.565700 ( 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 -0.002767 -0.009035 21.428993 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194679 1.552010 21.451425 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200257 -0.036525 24.866367 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004156 1.553084 24.710520 ( 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 -0.002763 3.112722 21.428357 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193825 4.656980 21.446437 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200395 3.141247 24.866152 ( 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 -0.002216 6.214827 21.472139 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194040 7.774640 21.446818 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214922 6.215165 24.840709 ( 0.0000, 0.0000, 0.0000) 69 O 3.143497 6.202561 26.536426 ( 0.0000, 0.0000, 0.0000) 70 O 3.193753 3.143337 26.556599 ( 0.0000, 0.0000, 0.0000) 71 O 3.198419 -0.034153 26.556942 ( 0.0000, 0.0000, 0.0000) 72 O 1.987958 1.552892 24.656053 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010130 7.795656 24.584662 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010606 4.634634 24.583557 ( 0.0000, 0.0000, 2.8000) 75 H 0.672219 6.211009 26.478009 ( 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 15:01:04 -3.56 +inf -532.430069 3 1 -0.7890 iter: 2 15:02:10 -2.66 -2.67 -539.644483 3 1 +0.0894 iter: 3 15:03:17 -2.63 -1.71 -532.357059 3 1 -0.3735 iter: 4 15:04:23 -3.28 -2.79 -532.381766 3 1 -0.6418 iter: 5 15:05:29 -3.60 -3.10 -532.390394 3 1 -0.7975 iter: 6 15:06:35 -3.94 -3.52 -532.392197 3 1 -0.8422 iter: 7 15:07:41 -4.42 -3.69 -532.392188 2 1 -0.8497 iter: 8 15:08:47 -4.97 -3.93 -532.392492 2 1 -0.8543 iter: 9 15:09:53 -5.42 -3.83 -532.390450 2 1 -0.8519 iter: 10 15:10:59 -5.92 -3.99 -532.392031 2 1 -0.8579 iter: 11 15:12:05 -6.14 -4.14 -532.392365 2 1 -0.8557 iter: 12 15:13:11 -6.17 -3.92 -532.392856 2 1 -0.8589 iter: 13 15:14:17 -6.56 -3.97 -532.391587 2 1 -0.8572 iter: 14 15:15:23 -6.68 -4.24 -532.391561 2 1 -0.8587 iter: 15 15:16:30 -6.74 -4.56 -532.391783 2 1 -0.8592 iter: 16 15:17:36 -6.93 -4.49 -532.391431 2 1 -0.8591 iter: 17 15:18:42 -7.49 -4.68 -532.391524 2 1 -0.8594 Converged after 17 iterations. Dipole moment: (-56.888148, -52.216624, -0.327568) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.858604) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005369) 1 O ( 0.000000, 0.000000, -0.021303) 2 O ( 0.000000, 0.000000, 0.012152) 3 O ( 0.000000, 0.000000, 0.012147) 4 O ( 0.000000, 0.000000, 0.001471) 5 O ( 0.000000, 0.000000, -0.007536) 6 O ( 0.000000, 0.000000, 0.001291) 7 O ( 0.000000, 0.000000, 0.001384) 8 O ( 0.000000, 0.000000, 0.026387) 9 O ( 0.000000, 0.000000, 0.009925) 10 O ( 0.000000, 0.000000, 0.006761) 11 O ( 0.000000, 0.000000, 0.006096) 12 O ( 0.000000, 0.000000, -0.185883) 13 O ( 0.000000, 0.000000, -0.011601) 14 O ( 0.000000, 0.000000, 0.005299) 15 O ( 0.000000, 0.000000, -0.021311) 16 O ( 0.000000, 0.000000, 0.013495) 17 O ( 0.000000, 0.000000, 0.013473) 18 O ( 0.000000, 0.000000, 0.001328) 19 O ( 0.000000, 0.000000, -0.007459) 20 O ( 0.000000, 0.000000, 0.000973) 21 O ( 0.000000, 0.000000, 0.000918) 22 O ( 0.000000, 0.000000, 0.025869) 23 O ( 0.000000, 0.000000, 0.009797) 24 O ( 0.000000, 0.000000, -0.001916) 25 O ( 0.000000, 0.000000, -0.001743) 26 O ( 0.000000, 0.000000, -0.184421) 27 O ( 0.000000, 0.000000, 0.006285) 28 O ( 0.000000, 0.000000, 0.005593) 29 O ( 0.000000, 0.000000, 0.003875) 30 O ( 0.000000, 0.000000, -0.020065) 31 O ( 0.000000, 0.000000, 0.013523) 32 O ( 0.000000, 0.000000, 0.013498) 33 O ( 0.000000, 0.000000, 0.000303) 34 O ( 0.000000, 0.000000, -0.000195) 35 O ( 0.000000, 0.000000, 0.000964) 36 O ( 0.000000, 0.000000, 0.000907) 37 O ( 0.000000, 0.000000, 0.028290) 38 O ( 0.000000, 0.000000, 0.007569) 39 O ( 0.000000, 0.000000, -0.001906) 40 O ( 0.000000, 0.000000, -0.001712) 41 O ( 0.000000, 0.000000, 0.060030) 42 O ( 0.000000, 0.000000, 0.006904) 43 O ( 0.000000, 0.000000, 0.006424) 44 O ( 0.000000, 0.000000, -0.134767) 45 O ( 0.000000, 0.000000, -0.134571) 46 O ( 0.000000, 0.000000, -0.133981) 47 Ru ( 0.000000, 0.000000, 0.189107) 48 Ru ( 0.000000, 0.000000, -0.548960) 49 Ru ( 0.000000, 0.000000, 0.068781) 50 Ru ( 0.000000, 0.000000, -0.080212) 51 Ru ( 0.000000, 0.000000, 0.009222) 52 Ru ( 0.000000, 0.000000, 0.053044) 53 Ru ( 0.000000, 0.000000, 0.070654) 54 Ru ( 0.000000, 0.000000, -0.965179) 55 Ru ( 0.000000, 0.000000, 0.188155) 56 Ru ( 0.000000, 0.000000, -0.543846) 57 Ru ( 0.000000, 0.000000, 0.068896) 58 Ru ( 0.000000, 0.000000, -0.052271) 59 Ru ( 0.000000, 0.000000, 0.013600) 60 Ru ( 0.000000, 0.000000, 0.080251) 61 Ru ( 0.000000, 0.000000, 0.068606) 62 Ru ( 0.000000, 0.000000, 0.226946) 63 Ru ( 0.000000, 0.000000, -0.545149) 64 Ru ( 0.000000, 0.000000, 0.060325) 65 Ru ( 0.000000, 0.000000, -0.051859) 66 Ru ( 0.000000, 0.000000, -0.142610) 67 Ru ( 0.000000, 0.000000, 0.085782) 68 Ru ( 0.000000, 0.000000, 0.084800) 69 O ( 0.000000, 0.000000, 0.042351) 70 O ( 0.000000, 0.000000, 0.038039) 71 O ( 0.000000, 0.000000, 0.038790) 72 O ( 0.000000, 0.000000, -0.011425) 73 Ni ( 0.000000, 0.000000, 0.797721) 74 Ni ( 0.000000, 0.000000, 0.776455) 75 H ( 0.000000, 0.000000, 0.000201) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.104184 Potential: -564.147808 External: +0.000000 XC: -395.115978 Entropy (-ST): -1.692837 Local: +24.614496 -------------------------- Free energy: -533.237943 Extrapolated: -532.391524 Dipole-layer corrected work functions: 5.656537, 6.650349 eV Spin contamination: 3.716928 electrons Fermi level: -6.15344 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.26498 0.25104 -6.27092 0.25467 0 344 -6.21189 0.21403 -6.26209 0.24924 0 345 -6.12583 0.14380 -6.17625 0.18559 0 346 -6.09856 0.12204 -6.13011 0.14731 1 343 -6.24108 0.23535 -6.28131 0.26074 1 344 -6.16022 0.17231 -6.22274 0.22221 1 345 -6.10204 0.12475 -6.18838 0.19549 1 346 -6.07132 0.10183 -6.15246 0.16585 Gap: 0.008 eV Transition (v -> c): (s=0, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=346, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00041 0.02607 -0.36396 1 O -0.00091 -0.00571 0.40424 2 O -0.47251 -0.00015 -0.67018 3 O 0.47237 -0.00011 -0.66991 4 O 0.00003 -0.00420 -0.00416 5 O -0.00676 0.07770 0.33620 6 O -0.02814 -0.00061 -0.06488 7 O 0.02695 -0.00111 -0.06625 8 O -0.00421 -0.00214 -0.02497 9 O -0.00045 -0.00361 0.00219 10 O -0.01136 0.00075 0.00866 11 O 0.00991 -0.00021 -0.00476 12 O 0.01401 -0.02175 -0.01115 13 O -0.01544 -0.00120 0.01768 14 O -0.00040 -0.02912 -0.36378 15 O -0.00047 0.00694 0.40414 16 O -0.46577 -0.00205 -0.67033 17 O 0.46634 -0.00153 -0.67036 18 O 0.00222 0.00554 -0.00444 19 O -0.00720 -0.09701 0.33517 20 O -0.03750 -0.00512 -0.05575 21 O 0.03420 -0.00749 -0.06393 22 O -0.00536 0.00406 -0.02460 23 O 0.00063 0.00073 0.00487 24 O -0.00863 0.00985 0.00420 25 O 0.00484 0.01046 -0.00089 26 O 0.01535 0.01892 -0.01059 27 O -0.02047 -0.00479 0.01122 28 O 0.03007 -0.01072 0.02368 29 O -0.00122 -0.00102 -0.35612 30 O 0.00389 -0.00021 0.41977 31 O -0.46595 0.00209 -0.67044 32 O 0.46649 0.00152 -0.67049 33 O -0.00047 0.00230 -0.00124 34 O -0.00828 -0.00653 0.58426 35 O -0.03662 0.00226 -0.05692 36 O 0.03344 0.00500 -0.06443 37 O -0.00022 -0.00099 0.00413 38 O -0.00228 0.00028 0.01094 39 O -0.00647 -0.00648 0.00729 40 O 0.00291 -0.00697 0.00175 41 O -0.00419 0.00080 -0.01380 42 O -0.02314 0.00554 0.01736 43 O 0.03483 0.00853 0.01947 44 O -0.00002 0.00094 1.48590 45 O 0.00001 -0.00055 1.48577 46 O 0.00089 0.00046 1.48843 47 Ru -0.00018 0.00115 1.66494 48 Ru 0.00124 0.00026 -2.43576 49 Ru 0.00227 -0.01080 0.41222 50 Ru 0.00357 0.00164 -0.35901 51 Ru -0.00299 0.01278 0.00991 52 Ru -0.00204 0.00150 0.00443 53 Ru 0.00800 -0.01833 -0.01681 54 Ru -0.00106 -0.00115 -0.00398 55 Ru -0.00018 -0.00130 1.66484 56 Ru -0.00238 -0.00362 -2.42377 57 Ru 0.00077 0.00408 0.41649 58 Ru 0.00507 0.12657 -0.32913 59 Ru -0.00292 -0.00789 0.01017 60 Ru -0.00022 -0.00013 0.00410 61 Ru 0.00918 0.01784 -0.01524 62 Ru -0.00041 -0.00009 1.65563 63 Ru -0.00220 0.00318 -2.42526 64 Ru -0.01021 -0.00114 0.45021 65 Ru 0.00488 -0.12308 -0.32758 66 Ru -0.00290 0.00294 0.02542 67 Ru -0.00117 0.00093 0.00308 68 Ru 0.00448 0.00290 0.00079 69 O -0.02664 0.00064 0.00830 70 O 0.00671 -0.00318 -0.01318 71 O -0.00215 0.00421 -0.01211 72 O 0.01113 0.00039 0.01440 73 Ni -0.00695 -0.02499 0.02417 74 Ni -0.00649 0.02181 0.02298 75 H -0.05291 -0.00557 0.02109 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196048 -0.001251 20.166499 ( 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 -0.001743 0.034853 23.333152 ( 0.0000, 0.0000, 0.0000) 9 O 3.197674 0.014487 22.702020 ( 0.0000, 0.0000, 0.0000) 10 O 1.241799 1.551010 21.400696 ( 0.0000, 0.0000, 0.0000) 11 O 5.147429 1.550623 21.399572 ( 0.0000, 0.0000, 0.0000) 12 O 0.008667 0.076385 25.802274 ( 0.0000, 0.0000, 0.0000) 13 O 4.414359 1.553732 24.660201 ( 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 3.195626 3.106987 20.167298 ( 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 -0.001229 3.070158 23.332365 ( 0.0000, 0.0000, 0.0000) 23 O 3.197525 3.089778 22.699889 ( 0.0000, 0.0000, 0.0000) 24 O 1.245821 4.653650 21.412663 ( 0.0000, 0.0000, 0.0000) 25 O 5.143980 4.653820 21.413088 ( 0.0000, 0.0000, 0.0000) 26 O 0.009513 3.030581 25.801962 ( 0.0000, 0.0000, 0.0000) 27 O 4.420991 4.662689 24.569266 ( 0.0000, 0.0000, 0.0000) 28 O 1.984329 4.659148 24.561551 ( 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 3.192888 6.215959 20.173585 ( 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 -0.002053 6.215473 23.327865 ( 0.0000, 0.0000, 0.0000) 38 O 3.198678 6.215907 22.677475 ( 0.0000, 0.0000, 0.0000) 39 O 1.245489 7.776514 21.412907 ( 0.0000, 0.0000, 0.0000) 40 O 5.144287 7.775951 21.413188 ( 0.0000, 0.0000, 0.0000) 41 O -0.067354 6.212452 25.839227 ( 0.0000, 0.0000, 0.0000) 42 O 4.420021 7.766428 24.571101 ( 0.0000, 0.0000, 0.0000) 43 O 1.984227 7.771460 24.566118 ( 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 -0.002852 -0.008821 21.429315 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194652 1.552083 21.451208 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200288 -0.036843 24.866159 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004143 1.553045 24.710499 ( 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 -0.002838 3.112594 21.428626 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193837 4.657012 21.446467 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200500 3.141629 24.865992 ( 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 -0.002257 6.214907 21.472380 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194024 7.774633 21.446808 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214534 6.215226 24.841259 ( 0.0000, 0.0000, 0.0000) 69 O 3.142663 6.202386 26.536989 ( 0.0000, 0.0000, 0.0000) 70 O 3.194110 3.142859 26.556404 ( 0.0000, 0.0000, 0.0000) 71 O 3.198376 -0.033828 26.556719 ( 0.0000, 0.0000, 0.0000) 72 O 1.988187 1.552891 24.656145 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009938 7.795689 24.585130 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.010440 4.634549 24.583974 ( 0.0000, 0.0000, 2.8000) 75 H 0.670560 6.210815 26.479682 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:21:03 -4.19 +inf -532.564307 3 1 -0.8132 iter: 2 15:22:09 -2.44 -2.53 -550.434242 3 1 +1.1097 iter: 3 15:23:16 -2.51 -1.47 -532.296184 3 1 -0.2490 iter: 4 15:24:22 -3.12 -3.03 -532.408544 3 1 -0.6373 iter: 5 15:25:28 -3.63 -2.90 -532.402011 3 1 -0.8113 iter: 6 15:26:34 -4.03 -3.31 -532.393225 3 1 -0.8446 iter: 7 15:27:40 -4.47 -3.68 -532.393372 2 1 -0.8649 iter: 8 15:28:46 -4.89 -3.77 -532.389884 3 1 -0.8601 iter: 9 15:29:52 -5.36 -3.56 -532.390824 2 1 -0.8601 iter: 10 15:30:58 -5.39 -3.57 -532.394904 3 1 -0.8520 iter: 11 15:32:05 -5.68 -3.52 -532.391991 3 1 -0.8533 iter: 12 15:33:11 -6.48 -4.26 -532.391299 2 1 -0.8532 iter: 13 15:34:17 -6.93 -4.28 -532.391409 2 1 -0.8531 iter: 14 15:35:23 -7.02 -4.34 -532.391828 2 1 -0.8539 iter: 15 15:36:29 -7.00 -4.52 -532.391637 2 1 -0.8525 iter: 16 15:37:35 -7.03 -4.52 -532.391142 2 1 -0.8541 iter: 17 15:38:41 -6.81 -4.08 -532.391903 2 1 -0.8545 iter: 18 15:39:48 -7.33 -4.58 -532.391804 2 1 -0.8540 iter: 19 15:40:55 -7.58 -4.68 -532.391640 2 1 -0.8541 Converged after 19 iterations. Dipole moment: (-56.918555, -52.181017, -0.327451) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.852267) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005352) 1 O ( 0.000000, 0.000000, -0.021156) 2 O ( 0.000000, 0.000000, 0.012140) 3 O ( 0.000000, 0.000000, 0.012135) 4 O ( 0.000000, 0.000000, 0.001459) 5 O ( 0.000000, 0.000000, -0.007464) 6 O ( 0.000000, 0.000000, 0.001276) 7 O ( 0.000000, 0.000000, 0.001369) 8 O ( 0.000000, 0.000000, 0.026418) 9 O ( 0.000000, 0.000000, 0.009911) 10 O ( 0.000000, 0.000000, 0.006742) 11 O ( 0.000000, 0.000000, 0.006077) 12 O ( 0.000000, 0.000000, -0.184625) 13 O ( 0.000000, 0.000000, -0.011616) 14 O ( 0.000000, 0.000000, 0.005282) 15 O ( 0.000000, 0.000000, -0.021166) 16 O ( 0.000000, 0.000000, 0.013439) 17 O ( 0.000000, 0.000000, 0.013416) 18 O ( 0.000000, 0.000000, 0.001327) 19 O ( 0.000000, 0.000000, -0.007393) 20 O ( 0.000000, 0.000000, 0.000958) 21 O ( 0.000000, 0.000000, 0.000902) 22 O ( 0.000000, 0.000000, 0.025888) 23 O ( 0.000000, 0.000000, 0.009783) 24 O ( 0.000000, 0.000000, -0.001919) 25 O ( 0.000000, 0.000000, -0.001745) 26 O ( 0.000000, 0.000000, -0.183230) 27 O ( 0.000000, 0.000000, 0.006421) 28 O ( 0.000000, 0.000000, 0.005742) 29 O ( 0.000000, 0.000000, 0.003836) 30 O ( 0.000000, 0.000000, -0.019917) 31 O ( 0.000000, 0.000000, 0.013465) 32 O ( 0.000000, 0.000000, 0.013440) 33 O ( 0.000000, 0.000000, 0.000302) 34 O ( 0.000000, 0.000000, -0.000182) 35 O ( 0.000000, 0.000000, 0.000949) 36 O ( 0.000000, 0.000000, 0.000893) 37 O ( 0.000000, 0.000000, 0.028291) 38 O ( 0.000000, 0.000000, 0.007571) 39 O ( 0.000000, 0.000000, -0.001910) 40 O ( 0.000000, 0.000000, -0.001716) 41 O ( 0.000000, 0.000000, 0.060003) 42 O ( 0.000000, 0.000000, 0.007036) 43 O ( 0.000000, 0.000000, 0.006573) 44 O ( 0.000000, 0.000000, -0.134166) 45 O ( 0.000000, 0.000000, -0.133991) 46 O ( 0.000000, 0.000000, -0.133326) 47 Ru ( 0.000000, 0.000000, 0.189311) 48 Ru ( 0.000000, 0.000000, -0.547940) 49 Ru ( 0.000000, 0.000000, 0.068762) 50 Ru ( 0.000000, 0.000000, -0.080212) 51 Ru ( 0.000000, 0.000000, 0.009061) 52 Ru ( 0.000000, 0.000000, 0.052982) 53 Ru ( 0.000000, 0.000000, 0.069893) 54 Ru ( 0.000000, 0.000000, -0.961258) 55 Ru ( 0.000000, 0.000000, 0.188415) 56 Ru ( 0.000000, 0.000000, -0.542346) 57 Ru ( 0.000000, 0.000000, 0.068836) 58 Ru ( 0.000000, 0.000000, -0.052098) 59 Ru ( 0.000000, 0.000000, 0.013392) 60 Ru ( 0.000000, 0.000000, 0.080198) 61 Ru ( 0.000000, 0.000000, 0.067802) 62 Ru ( 0.000000, 0.000000, 0.225896) 63 Ru ( 0.000000, 0.000000, -0.543519) 64 Ru ( 0.000000, 0.000000, 0.060151) 65 Ru ( 0.000000, 0.000000, -0.051662) 66 Ru ( 0.000000, 0.000000, -0.142558) 67 Ru ( 0.000000, 0.000000, 0.085552) 68 Ru ( 0.000000, 0.000000, 0.085239) 69 O ( 0.000000, 0.000000, 0.042481) 70 O ( 0.000000, 0.000000, 0.037655) 71 O ( 0.000000, 0.000000, 0.038431) 72 O ( 0.000000, 0.000000, -0.011394) 73 Ni ( 0.000000, 0.000000, 0.796824) 74 Ni ( 0.000000, 0.000000, 0.775690) 75 H ( 0.000000, 0.000000, 0.000201) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.107840 Potential: -564.153794 External: +0.000000 XC: -395.113087 Entropy (-ST): -1.693083 Local: +24.613942 -------------------------- Free energy: -533.238182 Extrapolated: -532.391640 Dipole-layer corrected work functions: 5.656161, 6.649619 eV Spin contamination: 3.710653 electrons Fermi level: -6.15289 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.26464 0.25118 -6.26986 0.25437 0 344 -6.21108 0.21384 -6.26128 0.24908 0 345 -6.12532 0.14383 -6.17554 0.18546 0 346 -6.09820 0.12219 -6.12965 0.14739 1 343 -6.24062 0.23542 -6.28055 0.26062 1 344 -6.15988 0.17249 -6.22197 0.22205 1 345 -6.10132 0.12462 -6.18750 0.19522 1 346 -6.07085 0.10189 -6.15236 0.16622 Gap: 0.007 eV Transition (v -> c): (s=0, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=346, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00040 0.02607 -0.36360 1 O -0.00094 -0.00586 0.40356 2 O -0.47264 -0.00014 -0.66998 3 O 0.47251 -0.00009 -0.66973 4 O -0.00035 -0.00269 -0.00008 5 O -0.00664 0.07789 0.33750 6 O -0.02782 -0.00062 -0.06468 7 O 0.02663 -0.00107 -0.06591 8 O -0.00503 0.00004 -0.01834 9 O -0.00010 -0.00156 0.00201 10 O -0.00739 0.00143 0.01099 11 O 0.00632 0.00074 -0.00194 12 O 0.01187 -0.01558 -0.00988 13 O -0.00572 -0.00107 0.01379 14 O -0.00039 -0.02903 -0.36347 15 O -0.00054 0.00703 0.40354 16 O -0.46597 -0.00208 -0.67010 17 O 0.46655 -0.00155 -0.67013 18 O 0.00172 0.00429 -0.00073 19 O -0.00708 -0.09705 0.33650 20 O -0.03722 -0.00493 -0.05600 21 O 0.03391 -0.00736 -0.06407 22 O -0.00626 0.00369 -0.01832 23 O 0.00090 -0.00069 0.00453 24 O -0.00922 0.00832 0.00740 25 O 0.00535 0.00866 0.00264 26 O 0.01290 0.01317 -0.00965 27 O -0.01563 -0.00094 0.00679 28 O 0.01965 -0.00347 0.01698 29 O -0.00122 -0.00101 -0.35614 30 O 0.00393 -0.00017 0.41894 31 O -0.46613 0.00211 -0.67021 32 O 0.46668 0.00153 -0.67025 33 O -0.00041 0.00211 0.00116 34 O -0.00815 -0.00619 0.58547 35 O -0.03637 0.00217 -0.05716 36 O 0.03316 0.00492 -0.06463 37 O -0.00046 -0.00061 0.01121 38 O -0.00223 0.00016 0.01227 39 O -0.00723 -0.00554 0.01023 40 O 0.00394 -0.00590 0.00539 41 O -0.01914 -0.00061 -0.00204 42 O -0.01742 0.00095 0.01250 43 O 0.02219 0.00083 0.01277 44 O -0.00002 0.00100 1.48823 45 O 0.00002 -0.00060 1.48811 46 O 0.00090 0.00044 1.49097 47 Ru -0.00018 0.00099 1.66542 48 Ru 0.00125 0.00024 -2.43433 49 Ru 0.00239 -0.01074 0.41344 50 Ru 0.00356 0.00143 -0.35578 51 Ru -0.00214 0.00053 -0.00536 52 Ru -0.00158 -0.00020 0.00188 53 Ru 0.00751 0.00105 -0.00853 54 Ru -0.00012 -0.00085 0.00258 55 Ru -0.00018 -0.00114 1.66532 56 Ru -0.00239 -0.00352 -2.42223 57 Ru 0.00105 0.00416 0.41778 58 Ru 0.00517 0.12621 -0.32610 59 Ru -0.00195 0.00275 -0.00467 60 Ru -0.00129 0.00087 0.00220 61 Ru 0.00811 -0.00014 -0.00929 62 Ru -0.00042 -0.00009 1.65641 63 Ru -0.00222 0.00310 -2.42358 64 Ru -0.01065 -0.00130 0.45203 65 Ru 0.00501 -0.12257 -0.32448 66 Ru -0.00283 0.00230 0.01462 67 Ru -0.00196 0.00106 0.00142 68 Ru 0.01064 0.00066 0.00433 69 O -0.02687 0.00154 0.00966 70 O 0.00728 -0.00122 -0.00931 71 O -0.00222 0.00304 -0.00889 72 O 0.00456 0.00061 0.01012 73 Ni -0.00196 -0.02063 0.01605 74 Ni -0.00233 0.01787 0.01637 75 H -0.04727 -0.00449 0.01545 Writing to Ni-AC-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.738 1.738 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 143.001 143.001 0.5% | Hamiltonian: 6.085 0.004 0.0% | Atomic: 0.005 0.005 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.006 0.006 0.0% | Communicate: 2.858 2.858 0.0% | Hartree integrate/restrict: 0.063 0.063 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.537 0.547 0.0% | Communicate bwd 0: 0.184 0.184 0.0% | Communicate bwd 1: 0.205 0.205 0.0% | Communicate fwd 0: 0.168 0.168 0.0% | Communicate fwd 1: 0.212 0.212 0.0% | fft: 0.102 0.102 0.0% | fft2: 0.119 0.119 0.0% | XC 3D grid: 1.606 1.606 0.0% | vbar: 0.005 0.005 0.0% | LCAO initialization: 52.766 5.003 0.0% | LCAO eigensolver: 23.523 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.786 6.786 0.0% | Orbital Layouts: 16.645 16.645 0.1% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 20.343 20.343 0.1% | Set positions (LCAO WFS): 3.896 3.145 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.394 0.394 0.0% | mktci: 0.351 0.351 0.0% | Redistribute: 0.012 0.012 0.0% | SCF-cycle: 28906.977 1633.689 5.5% |-| Davidson: 26864.516 4674.953 15.8% |-----| Apply hamiltonian: 723.751 723.751 2.4% || Subspace diag: 3838.430 0.266 0.0% | calc_h_matrix: 1537.641 1027.929 3.5% || Apply hamiltonian: 509.712 509.712 1.7% || diagonalize: 292.631 292.631 1.0% | rotate_psi: 2007.892 2007.892 6.8% |--| calc. matrices: 11161.531 8024.702 27.2% |----------| Apply hamiltonian: 3136.829 3136.829 10.6% |---| diagonalize: 2428.658 2428.658 8.2% |--| rotate_psi: 4037.193 4037.193 13.7% |----| Density: 61.750 0.019 0.0% | Atomic density matrices: 9.533 9.533 0.0% | Mix: 3.278 3.278 0.0% | Multipole moments: 0.670 0.670 0.0% | Pseudo density: 48.250 48.237 0.2% | Symmetrize density: 0.013 0.013 0.0% | Hamiltonian: 291.193 0.175 0.0% | Atomic: 0.234 0.230 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.269 0.269 0.0% | Communicate: 136.734 136.734 0.5% | Hartree integrate/restrict: 3.026 3.026 0.0% | Poisson: 73.655 26.242 0.1% | Communicate bwd 0: 8.843 8.843 0.0% | Communicate bwd 1: 10.051 10.051 0.0% | Communicate fwd 0: 8.089 8.089 0.0% | Communicate fwd 1: 9.972 9.972 0.0% | fft: 4.821 4.821 0.0% | fft2: 5.638 5.638 0.0% | XC 3D grid: 76.854 76.854 0.3% | vbar: 0.246 0.246 0.0% | Orthonormalize: 55.829 0.012 0.0% | calc_s_matrix: 9.797 9.797 0.0% | inverse-cholesky: 25.321 25.321 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 20.697 20.697 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 432.037 432.037 1.5% || ------------------------------------------------------------------- Total: 29542.618 100.0% Memory usage: 519.13 MiB Date: Mon Jun 6 15:41:19 2022