___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Thu Oct 6 10:30:27 2022 Arch: x86_64 Pid: 188036 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2894420.389061 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 107.73 MiB Calculator: 433.40 MiB Density: 13.25 MiB Arrays: 4.20 MiB Localized functions: 7.88 MiB Mixer: 1.17 MiB Hamiltonian: 3.64 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 416.51 MiB Arrays psit_nG: 290.39 MiB Eigensolver: 124.01 MiB Projections: 1.01 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 506 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set ORu O O O Ni Ni O O O O Ru 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 3.196608 0.022927 20.171600 ( 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 -0.006827 -0.019683 23.336375 ( 0.0000, 0.0000, 0.0000) 9 O 3.198008 0.002605 22.752156 ( 0.0000, 0.0000, 0.0000) 10 O 1.246361 1.578915 21.426274 ( 0.0000, 0.0000, 0.0000) 11 O 5.146205 1.578375 21.423964 ( 0.0000, 0.0000, 0.0000) 12 O -0.002301 -0.078144 25.724875 ( 0.0000, 0.0000, 0.0000) 13 O 4.443886 1.539764 24.729138 ( 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 3.195944 3.121298 20.172653 ( 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 -0.009876 3.052896 23.433714 ( 0.0000, 0.0000, 0.0000) 23 O 3.196816 3.107154 22.774092 ( 0.0000, 0.0000, 0.0000) 24 O 1.235797 4.675117 21.435940 ( 0.0000, 0.0000, 0.0000) 25 O 5.154751 4.675249 21.430453 ( 0.0000, 0.0000, 0.0000) 26 O 4.432737 4.666746 24.735489 ( 0.0000, 0.0000, 0.0000) 27 O 1.953358 4.668981 24.723393 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195617 6.224257 20.179331 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008699 6.335212 23.288793 ( 0.0000, 0.0000, 0.0000) 37 O 3.198335 6.230146 22.572915 ( 0.0000, 0.0000, 0.0000) 38 O 1.246177 7.807953 21.381194 ( 0.0000, 0.0000, 0.0000) 39 O 5.146524 7.808323 21.377726 ( 0.0000, 0.0000, 0.0000) 40 O -0.000452 6.208090 25.849627 ( 0.0000, 0.0000, 0.0000) 41 O 4.401123 7.730555 24.718586 ( 0.0000, 0.0000, 0.0000) 42 O 1.983246 7.729200 24.703424 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001489 0.035827 21.392212 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196057 1.568717 21.489681 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191036 -0.050081 24.942763 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005793 1.461111 24.591475 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002528 3.132889 21.447592 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195455 4.642398 21.459019 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191045 3.192220 24.925848 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002163 6.245540 21.408415 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196516 7.816150 21.452827 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005380 7.641728 24.711104 ( 0.0000, 0.0000, 0.0000) 68 O 3.177809 3.020150 26.609558 ( 0.0000, 0.0000, 0.0000) 69 O 3.179629 0.016220 26.631713 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193777 6.196439 24.528004 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004919 4.635121 24.586509 ( 0.0000, 0.0000, 1.1000) 72 O 1.941247 1.537577 24.719719 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:31:47 +0.74 +inf -645.722752 3 1 +0.1506 iter: 2 10:32:47 -0.29 -1.01 -636.815293 4 1 +0.0680 iter: 3 10:33:47 -0.62 -1.01 -662.048001 2 1 +0.0566 iter: 4 10:34:47 -0.68 -0.99 -603.977619 37 1 +0.1118 iter: 5 10:35:47 -0.50 -1.10 -663.261433 34 1 +0.0032 iter: 6 10:36:47 -1.06 -1.03 -562.548179 38 1 +0.0203 iter: 7 10:37:47 -1.14 -1.18 -544.726708 39 1 +0.0172 iter: 8 10:38:47 -1.55 -1.25 -535.651198 4 1 +0.0183 iter: 9 10:39:48 -1.06 -1.29 -545.028904 37 1 +0.0118 iter: 10 10:40:48 -1.35 -1.34 -527.731364 37 1 +0.0128 iter: 11 10:41:48 -1.65 -1.36 -519.673982 4 1 +0.0098 iter: 12 10:42:48 -2.10 -1.49 -518.960501 3 1 +0.0054 iter: 13 10:43:48 -2.76 -1.50 -518.463791 3 1 +0.0072 iter: 14 10:44:49 -2.56 -1.52 -517.566321 3 1 +0.0129 iter: 15 10:45:49 -1.97 -1.56 -517.247246 4 1 +0.0142 iter: 16 10:46:50 -2.12 -1.62 -521.334977 3 1 +0.0056 iter: 17 10:47:50 -2.09 -1.54 -516.458134 4 1 +0.0150 iter: 18 10:48:50 -3.02 -1.70 -516.365719 3 1 +0.0196 iter: 19 10:49:50 -3.19 -1.70 -516.366078 3 1 +0.0119 iter: 20 10:50:51 -3.27 -1.70 -516.474780 3 1 +0.0174 iter: 21 10:51:51 -2.86 -1.71 -516.655537 3 1 +0.0121 iter: 22 10:52:51 -3.10 -1.71 -516.738413 3 1 +0.0130 iter: 23 10:53:51 -2.47 -1.73 -519.411701 4 1 +0.0047 iter: 24 10:54:51 -2.13 -1.78 -523.554731 4 1 +0.0161 iter: 25 10:55:51 -2.18 -1.54 -517.501571 4 1 +0.0061 iter: 26 10:56:51 -2.93 -1.88 -517.031452 4 1 +0.0085 iter: 27 10:57:51 -3.48 -1.91 -516.620186 3 1 +0.0126 iter: 28 10:58:51 -3.31 -1.94 -516.584356 3 1 +0.0173 iter: 29 10:59:51 -3.44 -1.93 -516.563757 3 1 +0.0148 iter: 30 11:00:51 -3.03 -1.99 -516.460309 4 1 +0.0196 iter: 31 11:01:52 -2.95 -2.16 -516.406558 3 1 +0.0152 iter: 32 11:02:52 -3.03 -2.28 -516.386765 3 1 +0.0328 iter: 33 11:03:52 -3.60 -2.42 -516.512939 3 1 +0.0090 iter: 34 11:04:51 -3.80 -2.31 -516.368303 3 1 +0.0087 iter: 35 11:05:52 -4.13 -2.53 -516.374202 2 1 +0.0165 iter: 36 11:06:52 -4.16 -2.59 -516.385723 2 1 +0.0001 iter: 37 11:07:52 -4.23 -2.71 -516.419196 3 1 +0.0018 iter: 38 11:08:52 -4.41 -2.68 -516.390314 2 1 +0.0037 iter: 39 11:09:52 -4.47 -2.82 -516.387630 2 1 +0.0018 iter: 40 11:10:53 -4.41 -2.92 -516.386007 2 1 -0.0036 iter: 41 11:11:52 -4.70 -2.92 -516.391143 2 1 -0.0044 iter: 42 11:12:52 -5.08 -2.92 -516.383912 2 1 -0.0053 iter: 43 11:13:52 -5.07 -2.95 -516.381690 2 1 -0.0049 iter: 44 11:14:52 -4.99 -2.99 -516.380671 2 1 -0.0074 iter: 45 11:15:52 -5.07 -3.00 -516.384687 2 1 -0.0011 iter: 46 11:16:52 -5.34 -2.98 -516.379573 2 1 -0.0023 iter: 47 11:17:52 -5.54 -3.01 -516.378800 2 1 +0.0014 iter: 48 11:18:52 -5.25 -3.05 -516.378177 2 1 +0.0035 iter: 49 11:19:52 -5.19 -3.10 -516.378369 2 1 -0.0014 iter: 50 11:20:52 -5.40 -3.13 -516.381931 2 1 -0.0016 iter: 51 11:21:52 -4.82 -2.98 -516.379909 3 1 -0.0009 iter: 52 11:22:53 -4.90 -3.19 -516.379095 2 1 -0.0005 iter: 53 11:23:53 -5.18 -3.31 -516.379976 2 1 -0.0003 iter: 54 11:24:53 -5.09 -3.33 -516.381958 2 1 -0.0004 iter: 55 11:25:53 -5.38 -3.15 -516.378957 2 1 -0.0002 iter: 56 11:26:54 -5.77 -3.43 -516.378924 2 1 -0.0005 iter: 57 11:27:53 -5.83 -3.46 -516.378733 2 1 -0.0004 iter: 58 11:28:54 -5.65 -3.49 -516.382419 2 1 -0.0006 iter: 59 11:29:53 -5.92 -3.32 -516.378766 2 1 -0.0005 iter: 60 11:30:53 -6.02 -3.55 -516.378562 2 1 -0.0004 iter: 61 11:31:54 -6.38 -3.59 -516.378577 2 1 -0.0001 iter: 62 11:32:54 -6.27 -3.62 -516.378065 2 1 -0.0005 iter: 63 11:33:54 -6.15 -3.59 -516.378095 2 1 -0.0002 iter: 64 11:34:54 -6.11 -3.72 -516.377720 2 1 -0.0001 iter: 65 11:35:54 -6.14 -3.81 -516.377529 2 1 +0.0002 iter: 66 11:36:54 -6.40 -3.84 -516.378378 2 1 +0.0005 iter: 67 11:37:54 -6.56 -3.70 -516.377405 2 1 +0.0006 iter: 68 11:38:54 -6.62 -3.89 -516.377332 2 1 +0.0014 iter: 69 11:39:55 -6.57 -3.92 -516.377235 2 1 +0.0004 iter: 70 11:40:55 -6.66 -3.95 -516.377193 2 1 +0.0015 iter: 71 11:41:55 -6.95 -3.96 -516.377119 2 1 -0.0010 iter: 72 11:42:55 -6.87 -3.99 -516.377290 2 1 -0.0005 iter: 73 11:43:55 -7.04 -3.96 -516.377015 2 1 -0.0026 iter: 74 11:44:55 -7.15 -4.03 -516.377092 2 1 -0.0028 Converged after 74 iterations. Dipole moment: (-54.095656, -42.890496, -0.242137) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002064) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000009) 2 O ( 0.000000, 0.000000, 0.000003) 3 O ( 0.000000, 0.000000, 0.000003) 4 O ( 0.000000, 0.000000, -0.000011) 5 O ( 0.000000, 0.000000, -0.000005) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, -0.000023) 9 O ( 0.000000, 0.000000, 0.000010) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, -0.000055) 13 O ( 0.000000, 0.000000, -0.000009) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000008) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000007) 18 O ( 0.000000, 0.000000, -0.000026) 19 O ( 0.000000, 0.000000, -0.000006) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000013) 23 O ( 0.000000, 0.000000, -0.000028) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000035) 27 O ( 0.000000, 0.000000, -0.000035) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000008) 30 O ( 0.000000, 0.000000, 0.000006) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, -0.000013) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000013) 37 O ( 0.000000, 0.000000, 0.000044) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, -0.000173) 41 O ( 0.000000, 0.000000, -0.000045) 42 O ( 0.000000, 0.000000, -0.000045) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000024) 45 O ( 0.000000, 0.000000, -0.000004) 46 Ru ( 0.000000, 0.000000, 0.000045) 47 Ru ( 0.000000, 0.000000, 0.000169) 48 Ru ( 0.000000, 0.000000, 0.000029) 49 Ru ( 0.000000, 0.000000, -0.000092) 50 Ru ( 0.000000, 0.000000, 0.000110) 51 Ru ( 0.000000, 0.000000, -0.000301) 52 Ru ( 0.000000, 0.000000, -0.000092) 53 Ru ( 0.000000, 0.000000, -0.000293) 54 Ru ( 0.000000, 0.000000, 0.000043) 55 Ru ( 0.000000, 0.000000, 0.000034) 56 Ru ( 0.000000, 0.000000, 0.000115) 57 Ru ( 0.000000, 0.000000, -0.000050) 58 Ru ( 0.000000, 0.000000, 0.000248) 59 Ru ( 0.000000, 0.000000, -0.000485) 60 Ru ( 0.000000, 0.000000, -0.000018) 61 Ru ( 0.000000, 0.000000, 0.000118) 62 Ru ( 0.000000, 0.000000, -0.000122) 63 Ru ( 0.000000, 0.000000, 0.000046) 64 Ru ( 0.000000, 0.000000, -0.000026) 65 Ru ( 0.000000, 0.000000, 0.000070) 66 Ru ( 0.000000, 0.000000, 0.000033) 67 Ru ( 0.000000, 0.000000, -0.000399) 68 O ( 0.000000, 0.000000, 0.000027) 69 O ( 0.000000, 0.000000, -0.000048) 70 Ni ( 0.000000, 0.000000, -0.000489) 71 Ni ( 0.000000, 0.000000, -0.000199) 72 O ( 0.000000, 0.000000, -0.000010) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.417344 Potential: -536.204807 External: +0.000000 XC: -380.933284 Entropy (-ST): -0.456467 Local: +23.571888 -------------------------- Free energy: -516.605326 Extrapolated: -516.377092 Dipole-layer corrected work functions: 5.695464, 6.430088 eV Spin contamination: 0.001866 electrons Fermi level: -6.06278 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11667 0.24870 -6.11683 0.24891 0 338 -6.04504 0.13742 -6.04519 0.13765 0 339 -6.01872 0.09765 -6.01866 0.09757 0 340 -6.01720 0.09556 -6.01735 0.09576 1 337 -6.13813 0.27288 -6.13811 0.27285 1 338 -6.07197 0.18195 -6.07229 0.18248 1 339 -6.05395 0.15199 -6.05406 0.15219 1 340 -6.03238 0.11751 -6.03250 0.11769 No gap Forces in eV/Ang: 0 O -0.00023 0.02416 -0.27634 1 O 0.00039 0.02361 0.54952 2 O -0.46155 -0.00332 -0.69762 3 O 0.46139 -0.00322 -0.69729 4 O -0.00008 -0.05859 0.04873 5 O 0.00216 0.09671 0.07380 6 O 0.01230 0.00923 -0.04371 7 O -0.01302 0.00873 -0.04602 8 O -0.00357 -0.13766 0.11672 9 O -0.00425 -0.03222 0.02402 10 O -0.03151 0.01392 -0.01179 11 O 0.02867 0.01694 -0.01085 12 O -0.01534 0.04611 -0.14362 13 O -0.04629 -0.00006 0.04444 14 O -0.00013 -0.00058 -0.32914 15 O 0.00068 -0.03741 0.51456 16 O -0.45157 -0.00428 -0.69907 17 O 0.45174 -0.00404 -0.69902 18 O -0.00242 0.03901 0.03626 19 O 0.00095 -0.07611 0.55320 20 O -0.02197 0.00934 -0.03815 21 O 0.02052 0.00899 -0.04111 22 O -0.00081 -0.06425 -0.06096 23 O -0.00400 0.01196 -0.00405 24 O 0.00522 -0.01675 0.00325 25 O -0.01132 -0.01878 -0.00015 26 O -0.09777 0.13837 -0.00915 27 O 0.08675 0.13640 0.02154 28 O -0.00014 -0.01995 -0.32208 29 O 0.00140 -0.00117 0.61098 30 O -0.45597 0.00636 -0.68833 31 O 0.45586 0.00624 -0.68825 32 O -0.00158 -0.00789 0.00246 33 O 0.00263 0.08668 0.27573 34 O -0.03402 0.00778 -0.00716 35 O 0.03292 0.00879 -0.01037 36 O 0.00215 0.23096 -0.07294 37 O -0.00363 -0.03031 -0.13261 38 O -0.01204 0.01520 0.00581 39 O 0.00569 0.01731 0.00409 40 O -0.00526 0.10515 -0.07943 41 O 0.04847 -0.13126 -0.03450 42 O -0.04928 -0.10930 -0.02884 43 O 0.00015 0.02555 1.41893 44 O 0.00005 -0.01789 1.43109 45 O 0.00077 -0.01358 1.34084 46 Ru 0.00021 -0.00246 1.69426 47 Ru -0.00010 -0.01101 -2.40008 48 Ru -0.00135 0.05104 0.27309 49 Ru 0.00086 0.09220 -0.35038 50 Ru -0.00025 -0.04186 0.05483 51 Ru 0.00160 -0.00667 0.00066 52 Ru 0.00343 0.11225 -0.15228 53 Ru 0.00436 0.18642 0.11753 54 Ru 0.00017 0.00109 1.73222 55 Ru -0.00143 0.11800 -2.36405 56 Ru -0.00161 0.03635 0.30708 57 Ru 0.00155 -0.03098 -0.41609 58 Ru -0.00075 0.00292 0.03223 59 Ru 0.00198 -0.01440 0.08484 60 Ru 0.00797 0.00475 -0.08228 61 Ru -0.00008 0.00580 1.70922 62 Ru -0.00111 -0.10458 -2.36183 63 Ru -0.00395 -0.01382 0.33984 64 Ru 0.00053 -0.06061 -0.46662 65 Ru -0.00049 -0.02796 0.14456 66 Ru 0.00124 0.01377 0.11015 67 Ru -0.00014 -0.38559 0.01333 68 O 0.00602 0.02437 0.00798 69 O -0.00581 0.00616 0.07052 70 Ni 0.00102 -0.02301 0.15929 71 Ni 0.00387 -0.04440 0.06132 72 O 0.04613 0.00704 0.04871 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196606 0.022091 20.172297 ( 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 -0.006878 -0.021650 23.338042 ( 0.0000, 0.0000, 0.0000) 9 O 3.197947 0.002145 22.752499 ( 0.0000, 0.0000, 0.0000) 10 O 1.245911 1.579113 21.426106 ( 0.0000, 0.0000, 0.0000) 11 O 5.146615 1.578617 21.423809 ( 0.0000, 0.0000, 0.0000) 12 O -0.002520 -0.077485 25.722824 ( 0.0000, 0.0000, 0.0000) 13 O 4.443224 1.539763 24.729773 ( 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 3.195909 3.121856 20.173171 ( 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 -0.009888 3.051978 23.432843 ( 0.0000, 0.0000, 0.0000) 23 O 3.196758 3.107324 22.774034 ( 0.0000, 0.0000, 0.0000) 24 O 1.235872 4.674878 21.435986 ( 0.0000, 0.0000, 0.0000) 25 O 5.154589 4.674980 21.430451 ( 0.0000, 0.0000, 0.0000) 26 O 4.431340 4.668723 24.735359 ( 0.0000, 0.0000, 0.0000) 27 O 1.954597 4.670930 24.723701 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195595 6.224144 20.179366 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008668 6.338512 23.287751 ( 0.0000, 0.0000, 0.0000) 37 O 3.198283 6.229713 22.571021 ( 0.0000, 0.0000, 0.0000) 38 O 1.246006 7.808170 21.381277 ( 0.0000, 0.0000, 0.0000) 39 O 5.146606 7.808570 21.377785 ( 0.0000, 0.0000, 0.0000) 40 O -0.000527 6.209592 25.848493 ( 0.0000, 0.0000, 0.0000) 41 O 4.401815 7.728679 24.718093 ( 0.0000, 0.0000, 0.0000) 42 O 1.982542 7.727638 24.703012 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001492 0.035229 21.392995 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196080 1.568622 21.489690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191085 -0.048478 24.940588 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005730 1.463774 24.593154 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002538 3.132931 21.448053 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195483 4.642193 21.460231 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191158 3.192288 24.924672 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002170 6.245140 21.410480 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196534 7.816347 21.454400 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005382 7.636219 24.711294 ( 0.0000, 0.0000, 0.0000) 68 O 3.177895 3.020498 26.609672 ( 0.0000, 0.0000, 0.0000) 69 O 3.179546 0.016308 26.632720 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193792 6.196110 24.530279 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004864 4.634487 24.587385 ( 0.0000, 0.0000, 1.1000) 72 O 1.941906 1.537677 24.720415 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:47:50 -3.20 +inf -516.632306 3 1 -0.0028 iter: 2 11:48:49 -2.81 -2.39 -520.496269 3 1 -0.0012 iter: 3 11:49:50 -3.06 -1.86 -516.437985 3 1 -0.0038 iter: 4 11:50:50 -3.71 -2.81 -516.397773 2 1 -0.0050 iter: 5 11:51:50 -4.03 -3.15 -516.385527 2 1 -0.0054 iter: 6 11:52:51 -4.81 -3.63 -516.386061 2 1 -0.0063 iter: 7 11:53:51 -5.00 -3.62 -516.384590 2 1 -0.0077 iter: 8 11:54:51 -5.70 -3.64 -516.384849 2 1 -0.0088 iter: 9 11:55:51 -5.98 -3.82 -516.384630 2 1 -0.0128 iter: 10 11:56:51 -6.23 -3.86 -516.384773 2 1 -0.0023 iter: 11 11:57:51 -6.23 -3.92 -516.384470 2 1 -0.0040 iter: 12 11:58:51 -6.36 -3.98 -516.384617 1 1 -0.0010 iter: 13 11:59:51 -6.43 -4.03 -516.384374 2 1 +0.0023 Converged after 13 iterations. Dipole moment: (-54.081188, -42.749992, -0.242759) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001540) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000009) 2 O ( 0.000000, 0.000000, -0.000003) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, -0.000005) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000037) 9 O ( 0.000000, 0.000000, -0.000006) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, 0.000016) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, 0.000012) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, 0.000007) 25 O ( 0.000000, 0.000000, 0.000007) 26 O ( 0.000000, 0.000000, 0.000044) 27 O ( 0.000000, 0.000000, 0.000042) 28 O ( 0.000000, 0.000000, 0.000006) 29 O ( 0.000000, 0.000000, -0.000014) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, 0.000006) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000011) 37 O ( 0.000000, 0.000000, -0.000013) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000053) 41 O ( 0.000000, 0.000000, 0.000081) 42 O ( 0.000000, 0.000000, 0.000081) 43 O ( 0.000000, 0.000000, -0.000011) 44 O ( 0.000000, 0.000000, -0.000052) 45 O ( 0.000000, 0.000000, -0.000001) 46 Ru ( 0.000000, 0.000000, -0.000033) 47 Ru ( 0.000000, 0.000000, -0.000300) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000017) 51 Ru ( 0.000000, 0.000000, -0.000190) 52 Ru ( 0.000000, 0.000000, 0.000128) 53 Ru ( 0.000000, 0.000000, 0.000097) 54 Ru ( 0.000000, 0.000000, -0.000032) 55 Ru ( 0.000000, 0.000000, -0.000146) 56 Ru ( 0.000000, 0.000000, 0.000023) 57 Ru ( 0.000000, 0.000000, -0.000014) 58 Ru ( 0.000000, 0.000000, 0.000175) 59 Ru ( 0.000000, 0.000000, 0.000082) 60 Ru ( 0.000000, 0.000000, 0.000113) 61 Ru ( 0.000000, 0.000000, -0.000026) 62 Ru ( 0.000000, 0.000000, 0.000175) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000009) 65 Ru ( 0.000000, 0.000000, 0.000035) 66 Ru ( 0.000000, 0.000000, 0.000235) 67 Ru ( 0.000000, 0.000000, 0.000214) 68 O ( 0.000000, 0.000000, 0.000017) 69 O ( 0.000000, 0.000000, 0.000021) 70 Ni ( 0.000000, 0.000000, 0.000779) 71 Ni ( 0.000000, 0.000000, -0.000210) 72 O ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.731987 Potential: -537.365613 External: +0.000000 XC: -380.947525 Entropy (-ST): -0.455542 Local: +23.424549 -------------------------- Free energy: -516.612145 Extrapolated: -516.384374 Dipole-layer corrected work functions: 5.699412, 6.435922 eV Spin contamination: 0.001604 electrons Fermi level: -6.06767 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12349 0.25111 -6.12342 0.25102 0 338 -6.05091 0.13899 -6.05085 0.13889 0 339 -6.02332 0.09724 -6.02335 0.09729 0 340 -6.02200 0.09544 -6.02195 0.09538 1 337 -6.14240 0.27226 -6.14248 0.27234 1 338 -6.07690 0.18202 -6.07658 0.18149 1 339 -6.05880 0.15193 -6.05867 0.15171 1 340 -6.03715 0.11733 -6.03703 0.11714 No gap Forces in eV/Ang: 0 O -0.00026 0.02428 -0.30661 1 O 0.00042 0.02358 0.57252 2 O -0.45328 -0.00351 -0.68713 3 O 0.45311 -0.00342 -0.68682 4 O -0.00041 -0.05710 0.04215 5 O 0.00212 0.09350 0.08198 6 O 0.02635 0.00890 -0.04420 7 O -0.02707 0.00837 -0.04659 8 O 0.00028 -0.14983 0.05764 9 O -0.00429 -0.05182 0.07523 10 O -0.01910 0.01322 -0.01075 11 O 0.01506 0.01665 -0.00971 12 O -0.02101 0.07529 -0.13178 13 O -0.05249 -0.00878 0.02963 14 O -0.00010 -0.00258 -0.36005 15 O 0.00074 -0.03720 0.53533 16 O -0.44308 -0.00415 -0.68838 17 O 0.44326 -0.00393 -0.68834 18 O -0.00265 0.03551 0.03146 19 O 0.00107 -0.07474 0.56302 20 O -0.00677 0.00942 -0.04001 21 O 0.00531 0.00910 -0.04304 22 O 0.00145 -0.05920 -0.05976 23 O -0.00524 0.02815 0.02741 24 O 0.00820 -0.01422 0.01289 25 O -0.01641 -0.01686 0.00846 26 O -0.08340 0.18272 -0.01888 27 O 0.07135 0.18013 0.01313 28 O -0.00014 -0.02197 -0.35243 29 O 0.00142 -0.00101 0.62848 30 O -0.44724 0.00636 -0.67811 31 O 0.44714 0.00625 -0.67803 32 O -0.00181 -0.01024 -0.02347 33 O 0.00260 0.07559 0.28574 34 O -0.01859 0.00772 -0.00937 35 O 0.01749 0.00875 -0.01262 36 O 0.00735 0.31574 -0.08858 37 O -0.00431 -0.03231 -0.16523 38 O -0.00469 0.02183 0.00087 39 O -0.00334 0.02380 -0.00079 40 O -0.00469 0.07985 -0.04969 41 O 0.05692 -0.20111 -0.04202 42 O -0.05832 -0.17925 -0.03810 43 O 0.00017 0.02555 1.40799 44 O 0.00006 -0.01801 1.42062 45 O 0.00073 -0.01363 1.33257 46 Ru 0.00020 -0.00223 1.67154 47 Ru -0.00014 -0.01110 -2.39546 48 Ru -0.00145 0.04885 0.27594 49 Ru 0.00093 0.08980 -0.34701 50 Ru -0.00062 -0.02113 0.04208 51 Ru 0.00021 -0.00048 -0.02000 52 Ru 0.00210 0.06330 -0.04908 53 Ru 0.00296 0.05099 0.08266 54 Ru 0.00015 0.00121 1.70901 55 Ru -0.00144 0.11786 -2.36046 56 Ru -0.00186 0.03694 0.30868 57 Ru 0.00158 -0.02453 -0.41013 58 Ru -0.00095 0.00006 -0.00090 59 Ru 0.00021 -0.00136 0.02194 60 Ru 0.00376 0.03026 -0.02412 61 Ru -0.00007 0.00568 1.68498 62 Ru -0.00111 -0.10400 -2.35779 63 Ru -0.00410 -0.01356 0.34926 64 Ru 0.00061 -0.06220 -0.45807 65 Ru -0.00067 0.01207 0.03705 66 Ru -0.00023 -0.00666 0.04374 67 Ru 0.00097 -0.12442 0.01662 68 O 0.00705 0.03233 -0.00103 69 O -0.00556 -0.01168 0.02118 70 Ni 0.00017 -0.00601 0.14445 71 Ni 0.00348 -0.04926 0.05941 72 O 0.05083 -0.00383 0.03254 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196579 0.016176 20.176918 ( 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 -0.007029 -0.036416 23.346704 ( 0.0000, 0.0000, 0.0000) 9 O 3.197510 -0.002243 22.757805 ( 0.0000, 0.0000, 0.0000) 10 O 1.243376 1.580499 21.424957 ( 0.0000, 0.0000, 0.0000) 11 O 5.148792 1.580334 21.422763 ( 0.0000, 0.0000, 0.0000) 12 O -0.004405 -0.071143 25.708782 ( 0.0000, 0.0000, 0.0000) 13 O 4.438142 1.539272 24.733497 ( 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 3.195649 3.125654 20.176615 ( 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 -0.009845 3.045682 23.426670 ( 0.0000, 0.0000, 0.0000) 23 O 3.196280 3.109449 22.775369 ( 0.0000, 0.0000, 0.0000) 24 O 1.236572 4.673304 21.436855 ( 0.0000, 0.0000, 0.0000) 25 O 5.153148 4.673165 21.430914 ( 0.0000, 0.0000, 0.0000) 26 O 4.422132 4.685351 24.733881 ( 0.0000, 0.0000, 0.0000) 27 O 1.962620 4.687322 24.725438 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195420 6.223205 20.178176 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008159 6.366865 23.279416 ( 0.0000, 0.0000, 0.0000) 37 O 3.197874 6.226499 22.555634 ( 0.0000, 0.0000, 0.0000) 38 O 1.245182 7.810095 21.381597 ( 0.0000, 0.0000, 0.0000) 39 O 5.146686 7.810702 21.377932 ( 0.0000, 0.0000, 0.0000) 40 O -0.001034 6.218947 25.842016 ( 0.0000, 0.0000, 0.0000) 41 O 4.407246 7.711361 24.714143 ( 0.0000, 0.0000, 0.0000) 42 O 1.976995 7.712562 24.699545 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001539 0.032097 21.397898 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196166 1.568284 21.488609 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191363 -0.039710 24.930740 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005362 1.475325 24.603245 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002626 3.133071 21.449509 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195587 4.641444 21.465417 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191740 3.194192 24.919484 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002230 6.244504 21.419299 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196579 7.816620 21.461982 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005335 7.611275 24.712842 ( 0.0000, 0.0000, 0.0000) 68 O 3.178568 3.023436 26.609988 ( 0.0000, 0.0000, 0.0000) 69 O 3.178965 0.015947 26.637195 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193849 6.194700 24.545758 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004490 4.629672 24.593555 ( 0.0000, 0.0000, 1.1000) 72 O 1.946889 1.537793 24.724502 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:02:45 -1.75 +inf -517.384883 3 1 +0.0004 iter: 2 12:03:46 -2.21 -2.18 -526.836514 3 1 +0.0009 iter: 3 12:04:46 -2.61 -1.57 -516.503511 3 1 +0.0016 iter: 4 12:05:47 -3.23 -2.67 -516.435000 3 1 +0.0020 iter: 5 12:06:47 -3.61 -2.71 -516.391478 3 1 +0.0026 iter: 6 12:07:47 -4.14 -2.92 -516.386167 2 1 +0.0025 iter: 7 12:08:47 -4.39 -3.02 -516.379368 2 1 +0.0032 iter: 8 12:09:48 -4.22 -3.04 -516.394824 3 1 +0.0039 iter: 9 12:10:48 -4.52 -2.90 -516.372807 2 1 +0.0055 iter: 10 12:11:49 -4.86 -3.14 -516.371618 2 1 +0.0046 iter: 11 12:12:50 -4.77 -3.24 -516.369318 2 1 +0.0013 iter: 12 12:13:50 -4.74 -3.29 -516.370025 2 1 +0.0035 iter: 13 12:14:50 -5.00 -3.28 -516.367633 2 1 +0.0012 iter: 14 12:15:51 -5.04 -3.32 -516.367900 2 1 +0.0023 iter: 15 12:16:51 -4.72 -3.43 -516.367053 2 1 -0.0016 iter: 16 12:17:51 -4.79 -3.55 -516.367857 2 1 -0.0027 iter: 17 12:18:52 -5.18 -3.48 -516.366613 2 1 -0.0027 iter: 18 12:19:52 -5.45 -3.46 -516.366751 2 1 -0.0038 iter: 19 12:20:53 -5.40 -3.66 -516.366513 2 1 -0.0043 iter: 20 12:21:53 -5.64 -3.72 -516.366639 2 1 -0.0051 iter: 21 12:22:54 -5.97 -3.72 -516.366223 2 1 -0.0064 iter: 22 12:23:54 -6.33 -3.61 -516.366533 2 1 -0.0068 iter: 23 12:24:54 -6.35 -3.76 -516.366300 2 1 -0.0093 iter: 24 12:25:55 -6.12 -3.79 -516.366233 2 1 -0.0084 iter: 25 12:26:55 -6.07 -3.82 -516.365951 2 1 -0.0131 iter: 26 12:27:56 -6.48 -3.71 -516.366531 2 1 -0.0096 iter: 27 12:28:57 -6.12 -3.82 -516.366026 2 1 -0.0169 iter: 28 12:29:57 -5.84 -3.94 -516.365962 2 1 -0.0081 iter: 29 12:30:58 -5.84 -4.00 -516.365761 2 1 -0.0190 iter: 30 12:31:58 -6.25 -3.90 -516.366424 2 1 -0.0045 iter: 31 12:32:58 -6.13 -3.93 -516.366009 2 1 -0.0186 iter: 32 12:33:59 -6.01 -4.12 -516.366017 2 1 +0.0037 Converged after 32 iterations. Dipole moment: (-53.993228, -41.550599, -0.244921) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002094) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000153) 2 O ( 0.000000, 0.000000, 0.000009) 3 O ( 0.000000, 0.000000, 0.000009) 4 O ( 0.000000, 0.000000, 0.000043) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000109) 9 O ( 0.000000, 0.000000, 0.000043) 10 O ( 0.000000, 0.000000, -0.000010) 11 O ( 0.000000, 0.000000, -0.000010) 12 O ( 0.000000, 0.000000, -0.000073) 13 O ( 0.000000, 0.000000, -0.000023) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, 0.000129) 16 O ( 0.000000, 0.000000, 0.000004) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, 0.000054) 19 O ( 0.000000, 0.000000, -0.000006) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, -0.000052) 23 O ( 0.000000, 0.000000, 0.000016) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.000155) 27 O ( 0.000000, 0.000000, -0.000155) 28 O ( 0.000000, 0.000000, -0.000021) 29 O ( 0.000000, 0.000000, 0.000182) 30 O ( 0.000000, 0.000000, 0.000006) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, 0.000015) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, 0.000006) 35 O ( 0.000000, 0.000000, 0.000006) 36 O ( 0.000000, 0.000000, -0.000089) 37 O ( 0.000000, 0.000000, -0.000062) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, -0.000009) 40 O ( 0.000000, 0.000000, -0.000067) 41 O ( 0.000000, 0.000000, -0.000180) 42 O ( 0.000000, 0.000000, -0.000178) 43 O ( 0.000000, 0.000000, 0.000542) 44 O ( 0.000000, 0.000000, 0.000764) 45 O ( 0.000000, 0.000000, 0.000381) 46 Ru ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.003446) 48 Ru ( 0.000000, 0.000000, -0.000033) 49 Ru ( 0.000000, 0.000000, -0.000008) 50 Ru ( 0.000000, 0.000000, 0.000037) 51 Ru ( 0.000000, 0.000000, 0.000205) 52 Ru ( 0.000000, 0.000000, -0.000168) 53 Ru ( 0.000000, 0.000000, -0.000755) 54 Ru ( 0.000000, 0.000000, -0.000084) 55 Ru ( 0.000000, 0.000000, 0.002395) 56 Ru ( 0.000000, 0.000000, -0.000028) 57 Ru ( 0.000000, 0.000000, 0.000045) 58 Ru ( 0.000000, 0.000000, 0.000063) 59 Ru ( 0.000000, 0.000000, 0.000321) 60 Ru ( 0.000000, 0.000000, -0.000127) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, 0.000914) 63 Ru ( 0.000000, 0.000000, -0.000052) 64 Ru ( 0.000000, 0.000000, 0.000038) 65 Ru ( 0.000000, 0.000000, 0.000033) 66 Ru ( 0.000000, 0.000000, 0.000252) 67 Ru ( 0.000000, 0.000000, 0.000153) 68 O ( 0.000000, 0.000000, 0.000099) 69 O ( 0.000000, 0.000000, -0.000005) 70 Ni ( 0.000000, 0.000000, -0.004646) 71 Ni ( 0.000000, 0.000000, -0.002070) 72 O ( 0.000000, 0.000000, -0.000024) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.594446 Potential: -537.235774 External: +0.000000 XC: -380.960279 Entropy (-ST): -0.451586 Local: +23.461384 -------------------------- Free energy: -516.591810 Extrapolated: -516.366017 Dipole-layer corrected work functions: 5.698455, 6.441524 eV Spin contamination: 0.010656 electrons Fermi level: -6.06999 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13636 0.26347 -6.13649 0.26361 0 338 -6.05667 0.14460 -6.05662 0.14452 0 339 -6.02443 0.09559 -6.02380 0.09472 0 340 -6.02278 0.09336 -6.02264 0.09317 1 337 -6.14630 0.27382 -6.14435 0.27188 1 338 -6.07688 0.17814 -6.07745 0.17907 1 339 -6.06025 0.15048 -6.06056 0.15099 1 340 -6.03684 0.11335 -6.03680 0.11330 No gap Forces in eV/Ang: 0 O -0.00030 0.01783 -0.30074 1 O 0.00052 0.02418 0.58437 2 O -0.45165 -0.00339 -0.68869 3 O 0.45147 -0.00330 -0.68839 4 O -0.00159 0.02775 -0.04379 5 O 0.00194 0.09465 0.15083 6 O 0.01807 0.00842 -0.03837 7 O -0.01882 0.00773 -0.04123 8 O 0.01571 0.14913 -0.02669 9 O 0.00321 0.05087 0.01054 10 O 0.03614 -0.06095 0.02987 11 O -0.03405 -0.06488 0.02891 12 O -0.00588 -0.18235 0.03158 13 O 0.02184 0.06077 -0.04391 14 O -0.00017 -0.00146 -0.35242 15 O 0.00099 -0.03565 0.54056 16 O -0.44158 -0.00462 -0.68877 17 O 0.44176 -0.00448 -0.68873 18 O 0.00271 -0.02352 -0.02485 19 O 0.00096 -0.06817 0.56221 20 O -0.00797 0.01003 -0.04061 21 O 0.00647 0.00996 -0.04400 22 O 0.01152 0.12325 0.17367 23 O -0.00101 -0.02789 0.05631 24 O -0.01735 0.02753 0.05216 25 O 0.02583 0.03066 0.04818 26 O 0.15278 -0.11053 -0.02851 27 O -0.15151 -0.12716 -0.02775 28 O -0.00014 -0.02864 -0.34293 29 O 0.00146 -0.00149 0.63325 30 O -0.44492 0.00643 -0.67868 31 O 0.44489 0.00627 -0.67859 32 O -0.00222 0.01532 0.03059 33 O 0.00207 0.01661 0.37202 34 O -0.02125 0.00559 -0.01608 35 O 0.02011 0.00671 -0.01946 36 O -0.00498 -0.28991 0.04527 37 O -0.00393 0.00665 0.31727 38 O 0.01429 -0.04992 0.03800 39 O -0.00253 -0.05769 0.04052 40 O 0.00154 -0.53483 0.44184 41 O -0.13904 0.02243 0.00931 42 O 0.18662 0.03704 0.01889 43 O 0.00026 0.02566 1.40931 44 O 0.00016 -0.01869 1.42204 45 O 0.00065 -0.01434 1.33969 46 Ru 0.00013 -0.00161 1.67983 47 Ru -0.00035 -0.00986 -2.38134 48 Ru -0.00166 0.02929 0.29557 49 Ru 0.00125 0.07767 -0.33581 50 Ru -0.00354 0.05453 0.06802 51 Ru -0.00557 -0.00440 -0.00052 52 Ru -0.00550 -0.09972 0.44681 53 Ru -0.00718 -0.38592 -0.17826 54 Ru 0.00016 0.00105 1.71075 55 Ru -0.00145 0.11696 -2.35466 56 Ru -0.00269 0.04749 0.31717 57 Ru 0.00172 -0.00410 -0.39081 58 Ru -0.00259 -0.05654 -0.10825 59 Ru -0.00877 -0.00320 -0.18081 60 Ru -0.01393 0.17311 0.19129 61 Ru -0.00006 0.00649 1.68647 62 Ru -0.00120 -0.10297 -2.34963 63 Ru -0.00453 -0.01335 0.35887 64 Ru 0.00109 -0.04135 -0.43683 65 Ru -0.00412 0.19251 -0.34875 66 Ru -0.00792 -0.06164 -0.15251 67 Ru -0.00460 0.90595 -0.24695 68 O 0.00152 0.04663 -0.21299 69 O 0.00509 -0.05275 -0.56310 70 Ni -0.01082 0.13934 -0.03926 71 Ni -0.00460 -0.05056 -0.00901 72 O -0.02979 0.04875 -0.05617 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196586 0.019328 20.174359 ( 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 -0.006883 -0.028086 23.342340 ( 0.0000, 0.0000, 0.0000) 9 O 3.197750 0.000317 22.754992 ( 0.0000, 0.0000, 0.0000) 10 O 1.244814 1.579482 21.425693 ( 0.0000, 0.0000, 0.0000) 11 O 5.147551 1.579126 21.423441 ( 0.0000, 0.0000, 0.0000) 12 O -0.003457 -0.075405 25.716062 ( 0.0000, 0.0000, 0.0000) 13 O 4.440864 1.539863 24.731420 ( 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 3.195796 3.123608 20.174747 ( 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 -0.009815 3.049508 23.430705 ( 0.0000, 0.0000, 0.0000) 23 O 3.196523 3.108171 22.774878 ( 0.0000, 0.0000, 0.0000) 24 O 1.236117 4.674240 21.436649 ( 0.0000, 0.0000, 0.0000) 25 O 5.154031 4.674241 21.430899 ( 0.0000, 0.0000, 0.0000) 26 O 4.427564 4.676168 24.734518 ( 0.0000, 0.0000, 0.0000) 27 O 1.957802 4.678176 24.724437 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195498 6.223770 20.179022 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008460 6.350657 23.283945 ( 0.0000, 0.0000, 0.0000) 37 O 3.198064 6.228178 22.565209 ( 0.0000, 0.0000, 0.0000) 38 O 1.245652 7.808836 21.381645 ( 0.0000, 0.0000, 0.0000) 39 O 5.146661 7.809298 21.378081 ( 0.0000, 0.0000, 0.0000) 40 O -0.000769 6.211511 25.847493 ( 0.0000, 0.0000, 0.0000) 41 O 4.403737 7.720523 24.716228 ( 0.0000, 0.0000, 0.0000) 42 O 1.980809 7.720657 24.701438 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001532 0.033908 21.395790 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196098 1.568414 21.489223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191197 -0.044535 24.937727 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005582 1.467885 24.597297 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002594 3.132718 21.448316 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195495 4.641768 21.462044 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191385 3.194031 24.922927 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002220 6.245691 21.413353 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196520 7.816229 21.457545 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005386 7.627815 24.710773 ( 0.0000, 0.0000, 0.0000) 68 O 3.178229 3.022153 26.608761 ( 0.0000, 0.0000, 0.0000) 69 O 3.179286 0.015917 26.632177 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193767 6.196081 24.537715 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004703 4.631881 24.590371 ( 0.0000, 0.0000, 1.1000) 72 O 1.944181 1.538019 24.722182 ( 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 12:36:52 -2.14 +inf -516.799043 3 1 +0.0066 iter: 2 12:37:52 -2.58 -2.32 -520.536161 3 1 +0.0009 iter: 3 12:38:52 -2.84 -1.86 -516.495266 2 1 +0.0090 iter: 4 12:39:52 -3.69 -2.62 -516.420022 3 1 +0.0059 iter: 5 12:40:53 -4.02 -2.93 -516.405855 2 1 +0.0065 iter: 6 12:41:53 -4.33 -3.13 -516.400224 2 1 +0.0026 iter: 7 12:42:52 -4.67 -3.22 -516.398755 2 1 +0.0020 iter: 8 12:43:52 -4.92 -3.27 -516.401312 2 1 +0.0015 iter: 9 12:44:53 -4.98 -3.07 -516.397862 2 1 +0.0016 iter: 10 12:45:53 -5.05 -3.29 -516.395718 2 1 +0.0019 iter: 11 12:46:53 -5.13 -3.41 -516.395912 2 1 +0.0009 iter: 12 12:47:53 -5.24 -3.42 -516.394530 2 1 -0.0005 iter: 13 12:48:53 -5.55 -3.54 -516.395395 2 1 -0.0022 iter: 14 12:49:53 -5.36 -3.48 -516.393862 2 1 -0.0020 iter: 15 12:50:54 -5.03 -3.65 -516.393651 2 1 -0.0039 iter: 16 12:51:54 -5.10 -3.75 -516.393437 2 1 -0.0020 iter: 17 12:52:54 -5.69 -3.64 -516.395539 2 1 -0.0042 iter: 18 12:53:54 -5.64 -3.55 -516.393545 2 1 -0.0006 iter: 19 12:54:55 -5.70 -3.87 -516.393544 2 1 -0.0022 iter: 20 12:55:55 -5.93 -3.91 -516.393427 2 1 +0.0029 iter: 21 12:56:55 -6.26 -3.90 -516.394285 2 1 +0.0032 iter: 22 12:57:55 -6.56 -3.76 -516.393518 2 1 +0.0026 iter: 23 12:58:56 -6.71 -3.99 -516.393563 2 1 +0.0031 iter: 24 12:59:56 -6.48 -4.00 -516.393537 2 1 +0.0035 iter: 25 13:00:56 -6.34 -4.02 -516.393842 2 1 +0.0023 Converged after 25 iterations. Dipole moment: (-54.037159, -42.157707, -0.244183) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001958) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000010) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000032) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, 0.000050) 9 O ( 0.000000, 0.000000, 0.000020) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000113) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000005) 18 O ( 0.000000, 0.000000, 0.000029) 19 O ( 0.000000, 0.000000, 0.000006) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000016) 23 O ( 0.000000, 0.000000, 0.000009) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000010) 27 O ( 0.000000, 0.000000, -0.000011) 28 O ( 0.000000, 0.000000, 0.000011) 29 O ( 0.000000, 0.000000, -0.000011) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, 0.000015) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000104) 37 O ( 0.000000, 0.000000, -0.000100) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, -0.000015) 41 O ( 0.000000, 0.000000, 0.000038) 42 O ( 0.000000, 0.000000, 0.000037) 43 O ( 0.000000, 0.000000, 0.000082) 44 O ( 0.000000, 0.000000, 0.000029) 45 O ( 0.000000, 0.000000, 0.000085) 46 Ru ( 0.000000, 0.000000, -0.000054) 47 Ru ( 0.000000, 0.000000, -0.000027) 48 Ru ( 0.000000, 0.000000, -0.000051) 49 Ru ( 0.000000, 0.000000, 0.000039) 50 Ru ( 0.000000, 0.000000, -0.000147) 51 Ru ( 0.000000, 0.000000, 0.000366) 52 Ru ( 0.000000, 0.000000, 0.000069) 53 Ru ( 0.000000, 0.000000, 0.000346) 54 Ru ( 0.000000, 0.000000, -0.000134) 55 Ru ( 0.000000, 0.000000, 0.000092) 56 Ru ( 0.000000, 0.000000, -0.000036) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000021) 59 Ru ( 0.000000, 0.000000, 0.000337) 60 Ru ( 0.000000, 0.000000, 0.000195) 61 Ru ( 0.000000, 0.000000, 0.000046) 62 Ru ( 0.000000, 0.000000, 0.000508) 63 Ru ( 0.000000, 0.000000, -0.000118) 64 Ru ( 0.000000, 0.000000, 0.000014) 65 Ru ( 0.000000, 0.000000, 0.000025) 66 Ru ( 0.000000, 0.000000, 0.000360) 67 Ru ( 0.000000, 0.000000, 0.000234) 68 O ( 0.000000, 0.000000, 0.000079) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000132) 71 Ni ( 0.000000, 0.000000, -0.000775) 72 O ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.399474 Potential: -537.050408 External: +0.000000 XC: -380.955053 Entropy (-ST): -0.452619 Local: +23.438454 -------------------------- Free energy: -516.620151 Extrapolated: -516.393842 Dipole-layer corrected work functions: 5.695681, 6.436513 eV Spin contamination: 0.002897 electrons Fermi level: -6.06610 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12575 0.25576 -6.12567 0.25567 0 338 -6.04956 0.13935 -6.04948 0.13923 0 339 -6.02091 0.09610 -6.02102 0.09624 0 340 -6.01907 0.09360 -6.01901 0.09352 1 337 -6.14288 0.27428 -6.14279 0.27419 1 338 -6.07441 0.18049 -6.07420 0.18013 1 339 -6.05724 0.15195 -6.05709 0.15169 1 340 -6.03465 0.11592 -6.03448 0.11566 No gap Forces in eV/Ang: 0 O -0.00029 0.02164 -0.29554 1 O 0.00045 0.02353 0.57648 2 O -0.45202 -0.00329 -0.68487 3 O 0.45185 -0.00320 -0.68455 4 O -0.00109 -0.02436 0.01350 5 O 0.00193 0.09400 0.10961 6 O 0.02113 0.00875 -0.03579 7 O -0.02187 0.00818 -0.03839 8 O 0.01644 -0.04998 -0.00811 9 O -0.00114 -0.03239 0.06705 10 O -0.00059 -0.00983 0.00948 11 O -0.00191 -0.00876 0.01030 12 O -0.02442 0.02264 -0.07270 13 O -0.03181 0.00276 0.00393 14 O -0.00011 -0.00074 -0.34990 15 O 0.00083 -0.03649 0.53797 16 O -0.44174 -0.00448 -0.68529 17 O 0.44192 -0.00428 -0.68524 18 O -0.00092 0.00774 0.01268 19 O 0.00106 -0.07294 0.56037 20 O -0.00882 0.01013 -0.03632 21 O 0.00734 0.00987 -0.03949 22 O 0.00697 -0.01232 0.01978 23 O -0.00410 0.01777 0.03986 24 O -0.00708 -0.00049 0.02425 25 O 0.00275 -0.00118 0.02065 26 O -0.00666 0.10978 -0.01919 27 O 0.00747 0.10746 -0.00469 28 O -0.00015 -0.02511 -0.34158 29 O 0.00144 -0.00123 0.62970 30 O -0.44573 0.00630 -0.67524 31 O 0.44566 0.00616 -0.67516 32 O -0.00187 -0.00335 -0.01040 33 O 0.00245 0.05480 0.30832 34 O -0.02162 0.00644 -0.00715 35 O 0.02050 0.00752 -0.01053 36 O 0.00537 0.15400 -0.04145 37 O -0.00447 -0.02058 -0.06329 38 O 0.00407 0.01051 0.01467 39 O -0.00767 0.00980 0.01495 40 O -0.00073 -0.03425 0.05025 41 O -0.01622 -0.16719 -0.01792 42 O 0.01816 -0.13943 -0.02166 43 O 0.00020 0.02580 1.41756 44 O 0.00009 -0.01859 1.43024 45 O 0.00072 -0.01386 1.34402 46 Ru 0.00017 -0.00215 1.67979 47 Ru -0.00023 -0.01010 -2.36965 48 Ru -0.00152 0.03918 0.28696 49 Ru 0.00113 0.08138 -0.33508 50 Ru -0.00096 -0.00215 0.03486 51 Ru -0.00168 0.00201 -0.00324 52 Ru 0.00099 0.02330 -0.00797 53 Ru -0.00200 -0.08921 0.01523 54 Ru 0.00016 0.00131 1.71594 55 Ru -0.00146 0.11763 -2.33744 56 Ru -0.00227 0.04294 0.31369 57 Ru 0.00167 -0.01717 -0.40039 58 Ru -0.00136 -0.02031 -0.01658 59 Ru -0.00192 0.01108 -0.01983 60 Ru -0.00233 0.08592 0.00237 61 Ru -0.00007 0.00602 1.69229 62 Ru -0.00118 -0.10415 -2.33413 63 Ru -0.00434 -0.01415 0.35859 64 Ru 0.00088 -0.05105 -0.44504 65 Ru -0.00072 0.06202 -0.06380 66 Ru -0.00186 -0.03061 -0.00969 67 Ru 0.00088 0.05101 -0.03747 68 O 0.00259 0.03414 -0.02367 69 O -0.00268 -0.02273 -0.05493 70 Ni -0.00192 0.02946 0.09121 71 Ni 0.00042 -0.01481 0.05416 72 O 0.02706 -0.00072 0.00133 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196569 0.018470 20.174956 ( 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 -0.006690 -0.029845 23.343448 ( 0.0000, 0.0000, 0.0000) 9 O 3.197698 -0.000308 22.756045 ( 0.0000, 0.0000, 0.0000) 10 O 1.244536 1.579394 21.425743 ( 0.0000, 0.0000, 0.0000) 11 O 5.147774 1.579075 21.423509 ( 0.0000, 0.0000, 0.0000) 12 O -0.003925 -0.075003 25.713724 ( 0.0000, 0.0000, 0.0000) 13 O 4.440036 1.540014 24.731862 ( 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 3.195765 3.124067 20.175238 ( 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 -0.009718 3.048910 23.430635 ( 0.0000, 0.0000, 0.0000) 23 O 3.196430 3.108450 22.775404 ( 0.0000, 0.0000, 0.0000) 24 O 1.236048 4.674108 21.437070 ( 0.0000, 0.0000, 0.0000) 25 O 5.154001 4.674087 21.431233 ( 0.0000, 0.0000, 0.0000) 26 O 4.426736 4.678720 24.734143 ( 0.0000, 0.0000, 0.0000) 27 O 1.958530 4.680650 24.724558 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195455 6.223676 20.178997 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008385 6.354351 23.282775 ( 0.0000, 0.0000, 0.0000) 37 O 3.197965 6.227623 22.563656 ( 0.0000, 0.0000, 0.0000) 38 O 1.245597 7.809028 21.381961 ( 0.0000, 0.0000, 0.0000) 39 O 5.146628 7.809489 21.378387 ( 0.0000, 0.0000, 0.0000) 40 O -0.000830 6.211231 25.848066 ( 0.0000, 0.0000, 0.0000) 41 O 4.403775 7.717195 24.715674 ( 0.0000, 0.0000, 0.0000) 42 O 1.980873 7.717927 24.700914 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001553 0.033528 21.396923 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196085 1.568357 21.489209 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191236 -0.043221 24.936760 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005574 1.468128 24.598410 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002623 3.132396 21.448279 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195477 4.641740 21.462407 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191417 3.195438 24.922396 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002241 6.246483 21.413523 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196497 7.815898 21.458348 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005386 7.625853 24.709997 ( 0.0000, 0.0000, 0.0000) 68 O 3.178325 3.022906 26.608175 ( 0.0000, 0.0000, 0.0000) 69 O 3.179202 0.015619 26.631257 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193735 6.196445 24.540436 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004666 4.631154 24.591663 ( 0.0000, 0.0000, 1.1000) 72 O 1.944935 1.538180 24.722614 ( 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 13:03:50 -2.68 +inf -525.996273 3 1 +0.0014 iter: 2 13:04:50 -1.22 -1.58 -655.224579 37 1 +0.0007 iter: 3 13:05:51 -1.61 -1.15 -519.169575 35 1 +0.0007 iter: 4 13:06:51 -2.27 -1.96 -517.048550 4 1 +0.0005 iter: 5 13:07:51 -2.30 -2.28 -516.695734 4 1 +0.0012 iter: 6 13:08:51 -3.34 -2.36 -516.439083 2 1 +0.0017 iter: 7 13:09:51 -3.72 -2.90 -516.413029 2 1 +0.0025 iter: 8 13:10:51 -3.86 -3.12 -516.403781 3 1 +0.0016 iter: 9 13:11:52 -4.44 -3.12 -516.399619 2 1 +0.0001 iter: 10 13:12:52 -4.77 -3.36 -516.398209 2 1 -0.0000 iter: 11 13:13:52 -4.92 -3.30 -516.396381 2 1 +0.0001 iter: 12 13:14:53 -4.99 -3.54 -516.396891 2 1 -0.0004 iter: 13 13:15:53 -5.62 -3.56 -516.395837 2 1 -0.0006 iter: 14 13:16:53 -5.50 -3.54 -516.397148 2 1 -0.0006 iter: 15 13:17:53 -5.87 -3.55 -516.396044 2 1 -0.0006 iter: 16 13:18:53 -6.01 -3.73 -516.395654 2 1 -0.0008 iter: 17 13:19:54 -6.24 -3.80 -516.395373 2 1 -0.0010 iter: 18 13:20:54 -6.26 -3.88 -516.394857 2 1 -0.0008 iter: 19 13:21:55 -6.54 -4.00 -516.395019 2 1 -0.0010 iter: 20 13:22:55 -6.68 -3.98 -516.394478 2 1 -0.0007 iter: 21 13:23:55 -6.69 -4.02 -516.394426 2 1 -0.0008 Converged after 21 iterations. Dipole moment: (-54.027782, -41.962890, -0.242508) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000575) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000008) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, 0.000030) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000004) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000049) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000009) 45 O ( 0.000000, 0.000000, -0.000002) 46 Ru ( 0.000000, 0.000000, -0.000053) 47 Ru ( 0.000000, 0.000000, -0.000019) 48 Ru ( 0.000000, 0.000000, -0.000032) 49 Ru ( 0.000000, 0.000000, 0.000023) 50 Ru ( 0.000000, 0.000000, -0.000105) 51 Ru ( 0.000000, 0.000000, 0.000130) 52 Ru ( 0.000000, 0.000000, -0.000016) 53 Ru ( 0.000000, 0.000000, 0.000072) 54 Ru ( 0.000000, 0.000000, -0.000052) 55 Ru ( 0.000000, 0.000000, -0.000044) 56 Ru ( 0.000000, 0.000000, -0.000023) 57 Ru ( 0.000000, 0.000000, 0.000009) 58 Ru ( 0.000000, 0.000000, -0.000053) 59 Ru ( 0.000000, 0.000000, 0.000051) 60 Ru ( 0.000000, 0.000000, 0.000025) 61 Ru ( 0.000000, 0.000000, -0.000034) 62 Ru ( 0.000000, 0.000000, 0.000022) 63 Ru ( 0.000000, 0.000000, -0.000042) 64 Ru ( 0.000000, 0.000000, 0.000027) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000043) 67 Ru ( 0.000000, 0.000000, 0.000089) 68 O ( 0.000000, 0.000000, 0.000017) 69 O ( 0.000000, 0.000000, -0.000012) 70 Ni ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000486) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.916112 Potential: -537.559763 External: +0.000000 XC: -380.955700 Entropy (-ST): -0.452422 Local: +23.431137 -------------------------- Free energy: -516.620637 Extrapolated: -516.394426 Dipole-layer corrected work functions: 5.698228, 6.433978 eV Spin contamination: 0.000772 electrons Fermi level: -6.06610 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12886 0.25940 -6.12886 0.25940 0 338 -6.05037 0.14065 -6.05036 0.14064 0 339 -6.02054 0.09558 -6.02058 0.09564 0 340 -6.01903 0.09354 -6.01903 0.09354 1 337 -6.14128 0.27270 -6.14131 0.27273 1 338 -6.07426 0.18023 -6.07429 0.18027 1 339 -6.05656 0.15081 -6.05659 0.15086 1 340 -6.03420 0.11523 -6.03424 0.11529 No gap Forces in eV/Ang: 0 O -0.00031 0.01980 -0.30402 1 O 0.00046 0.02318 0.56991 2 O -0.45722 -0.00325 -0.67881 3 O 0.45706 -0.00316 -0.67848 4 O -0.00138 -0.01062 -0.00083 5 O 0.00162 0.09408 0.11863 6 O 0.01725 0.00845 -0.03648 7 O -0.01802 0.00783 -0.03927 8 O 0.01786 -0.00171 0.02152 9 O 0.00065 -0.01325 0.04018 10 O 0.00878 -0.02478 0.01604 11 O -0.01037 -0.02534 0.01731 12 O -0.02248 -0.05903 -0.08247 13 O -0.00368 0.02445 -0.00380 14 O -0.00016 0.00118 -0.35657 15 O 0.00086 -0.03600 0.53089 16 O -0.44708 -0.00469 -0.67906 17 O 0.44726 -0.00450 -0.67902 18 O -0.00031 0.00171 -0.00179 19 O 0.00096 -0.07279 0.55828 20 O -0.01075 0.00960 -0.04058 21 O 0.00925 0.00936 -0.04388 22 O 0.00818 0.02947 0.06874 23 O -0.00346 0.00314 0.04560 24 O -0.01522 0.00521 0.03573 25 O 0.01447 0.00633 0.03322 26 O 0.05413 0.01487 -0.01073 27 O -0.05144 0.01559 -0.00230 28 O -0.00017 -0.02582 -0.35109 29 O 0.00144 -0.00136 0.62498 30 O -0.45118 0.00639 -0.66909 31 O 0.45114 0.00624 -0.66901 32 O -0.00184 0.00063 -0.00783 33 O 0.00227 0.05215 0.32652 34 O -0.02326 0.00670 -0.01275 35 O 0.02211 0.00782 -0.01623 36 O 0.00330 -0.03176 -0.02840 37 O -0.00515 -0.01169 0.07025 38 O 0.01522 0.00005 0.00316 39 O -0.01534 -0.00192 0.00505 40 O -0.00000 -0.15511 0.09831 41 O -0.03543 -0.08406 0.00289 42 O 0.04759 -0.05748 0.00283 43 O 0.00022 0.02598 1.42179 44 O 0.00011 -0.01860 1.43430 45 O 0.00071 -0.01379 1.34864 46 Ru 0.00016 -0.00224 1.67950 47 Ru -0.00027 -0.01046 -2.38451 48 Ru -0.00154 0.03974 0.28963 49 Ru 0.00120 0.08041 -0.34105 50 Ru -0.00121 0.02774 0.01079 51 Ru -0.00243 -0.01065 0.00951 52 Ru 0.00192 -0.07772 0.02723 53 Ru -0.00374 -0.08119 -0.05293 54 Ru 0.00016 0.00122 1.71554 55 Ru -0.00145 0.11818 -2.35178 56 Ru -0.00226 0.04103 0.31300 57 Ru 0.00166 -0.01962 -0.40675 58 Ru -0.00087 0.00945 -0.02506 59 Ru -0.00400 -0.01144 -0.03955 60 Ru -0.00314 0.08379 0.00851 61 Ru -0.00007 0.00638 1.69243 62 Ru -0.00119 -0.10430 -2.34798 63 Ru -0.00431 -0.01355 0.34874 64 Ru 0.00101 -0.04533 -0.45031 65 Ru -0.00236 0.01848 -0.10954 66 Ru -0.00352 -0.01327 -0.03986 67 Ru 0.00049 0.22267 -0.03660 68 O 0.00086 0.03638 -0.03555 69 O -0.00107 -0.04045 -0.10432 70 Ni -0.00381 0.05651 0.05170 71 Ni -0.00139 -0.04621 0.04406 72 O -0.00191 0.01743 -0.00723 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196531 0.017647 20.175409 ( 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 -0.006188 -0.031072 23.344786 ( 0.0000, 0.0000, 0.0000) 9 O 3.197673 -0.000952 22.757381 ( 0.0000, 0.0000, 0.0000) 10 O 1.244435 1.578858 21.426107 ( 0.0000, 0.0000, 0.0000) 11 O 5.147809 1.578554 21.423910 ( 0.0000, 0.0000, 0.0000) 12 O -0.004693 -0.075844 25.710463 ( 0.0000, 0.0000, 0.0000) 13 O 4.439346 1.540594 24.732176 ( 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 3.195738 3.124419 20.175600 ( 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 -0.009492 3.048959 23.431908 ( 0.0000, 0.0000, 0.0000) 23 O 3.196301 3.108657 22.776504 ( 0.0000, 0.0000, 0.0000) 24 O 1.235674 4.674104 21.438001 ( 0.0000, 0.0000, 0.0000) 25 O 5.154294 4.674089 21.432058 ( 0.0000, 0.0000, 0.0000) 26 O 4.427054 4.680795 24.733697 ( 0.0000, 0.0000, 0.0000) 27 O 1.958223 4.682684 24.724611 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195389 6.223632 20.178981 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008290 6.356250 23.281496 ( 0.0000, 0.0000, 0.0000) 37 O 3.197797 6.226994 22.563796 ( 0.0000, 0.0000, 0.0000) 38 O 1.245799 7.809158 21.382334 ( 0.0000, 0.0000, 0.0000) 39 O 5.146364 7.809581 21.378789 ( 0.0000, 0.0000, 0.0000) 40 O -0.000871 6.208423 25.850166 ( 0.0000, 0.0000, 0.0000) 41 O 4.402995 7.713303 24.715358 ( 0.0000, 0.0000, 0.0000) 42 O 1.981928 7.715014 24.700596 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001588 0.033613 21.398065 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196035 1.568115 21.489507 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191308 -0.043267 24.935798 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005638 1.467274 24.598497 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002662 3.132249 21.447979 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195400 4.641518 21.462285 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191396 3.198051 24.921805 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002296 6.247370 21.412136 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196423 7.815424 21.458554 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005380 7.626847 24.708660 ( 0.0000, 0.0000, 0.0000) 68 O 3.178401 3.024111 26.607168 ( 0.0000, 0.0000, 0.0000) 69 O 3.179117 0.014750 26.629011 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193646 6.197678 24.543549 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004664 4.629934 24.593518 ( 0.0000, 0.0000, 1.1000) 72 O 1.945467 1.538636 24.722855 ( 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 13:26:48 -3.37 +inf -516.587937 4 1 -0.0012 iter: 2 13:27:48 -3.04 -2.52 -519.102011 3 1 -0.0009 iter: 3 13:28:49 -3.22 -1.84 -516.407364 3 1 -0.0013 iter: 4 13:29:49 -4.03 -3.25 -516.404940 2 1 -0.0016 iter: 5 13:30:49 -4.60 -3.34 -516.399117 2 1 -0.0016 iter: 6 13:31:49 -4.90 -3.62 -516.397298 2 1 -0.0018 iter: 7 13:32:50 -5.38 -3.79 -516.398236 2 1 -0.0011 iter: 8 13:33:50 -6.01 -3.75 -516.397050 2 1 -0.0009 iter: 9 13:34:51 -6.12 -3.76 -516.397160 2 1 -0.0010 iter: 10 13:35:51 -6.24 -3.98 -516.397085 2 1 -0.0008 iter: 11 13:36:51 -6.38 -4.02 -516.397405 2 1 -0.0009 Converged after 11 iterations. Dipole moment: (-54.021983, -41.603158, -0.243041) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000736) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, 0.000003) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000017) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000005) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000009) 27 O ( 0.000000, 0.000000, -0.000009) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000005) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000046) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 Ru ( 0.000000, 0.000000, -0.000076) 47 Ru ( 0.000000, 0.000000, -0.000014) 48 Ru ( 0.000000, 0.000000, -0.000020) 49 Ru ( 0.000000, 0.000000, 0.000021) 50 Ru ( 0.000000, 0.000000, -0.000069) 51 Ru ( 0.000000, 0.000000, 0.000072) 52 Ru ( 0.000000, 0.000000, -0.000020) 53 Ru ( 0.000000, 0.000000, 0.000057) 54 Ru ( 0.000000, 0.000000, -0.000075) 55 Ru ( 0.000000, 0.000000, -0.000017) 56 Ru ( 0.000000, 0.000000, -0.000013) 57 Ru ( 0.000000, 0.000000, 0.000009) 58 Ru ( 0.000000, 0.000000, -0.000034) 59 Ru ( 0.000000, 0.000000, 0.000031) 60 Ru ( 0.000000, 0.000000, 0.000023) 61 Ru ( 0.000000, 0.000000, -0.000063) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000023) 64 Ru ( 0.000000, 0.000000, 0.000023) 65 Ru ( 0.000000, 0.000000, -0.000018) 66 Ru ( 0.000000, 0.000000, 0.000017) 67 Ru ( 0.000000, 0.000000, 0.000053) 68 O ( 0.000000, 0.000000, 0.000018) 69 O ( 0.000000, 0.000000, -0.000014) 70 Ni ( 0.000000, 0.000000, -0.000041) 71 Ni ( 0.000000, 0.000000, -0.000436) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.145866 Potential: -536.832320 External: +0.000000 XC: -380.929131 Entropy (-ST): -0.451095 Local: +23.443727 -------------------------- Free energy: -516.622953 Extrapolated: -516.397405 Dipole-layer corrected work functions: 5.697925, 6.435292 eV Spin contamination: 0.000469 electrons Fermi level: -6.06661 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13064 0.26086 -6.13065 0.26087 0 338 -6.05020 0.13957 -6.05020 0.13957 0 339 -6.02111 0.09567 -6.02114 0.09571 0 340 -6.01907 0.09291 -6.01908 0.09292 1 337 -6.14284 0.27374 -6.14286 0.27376 1 338 -6.07458 0.17993 -6.07463 0.18002 1 339 -6.05689 0.15051 -6.05693 0.15059 1 340 -6.03387 0.11398 -6.03392 0.11405 No gap Forces in eV/Ang: 0 O -0.00044 0.02029 -0.29230 1 O 0.00045 0.02298 0.58045 2 O -0.45356 -0.00325 -0.68877 3 O 0.45343 -0.00316 -0.68843 4 O -0.00211 -0.01968 0.00559 5 O 0.00112 0.09720 0.12187 6 O 0.01893 0.00786 -0.03066 7 O -0.01974 0.00726 -0.03361 8 O 0.02280 -0.03027 0.05251 9 O 0.00078 -0.01556 0.06952 10 O 0.00951 -0.03703 0.02435 11 O -0.01107 -0.03752 0.02693 12 O -0.02938 -0.08703 -0.12375 13 O 0.00941 0.01147 -0.00344 14 O -0.00018 0.00160 -0.34647 15 O 0.00083 -0.03560 0.54168 16 O -0.44307 -0.00467 -0.68895 17 O 0.44324 -0.00446 -0.68890 18 O -0.00052 0.01038 0.00280 19 O 0.00076 -0.07314 0.57346 20 O -0.00956 0.00948 -0.03626 21 O 0.00802 0.00921 -0.03970 22 O 0.01030 0.02728 0.10305 23 O -0.00436 0.00832 0.08331 24 O -0.01784 -0.00195 0.04077 25 O 0.02053 0.00129 0.03996 26 O 0.04601 0.02507 0.00370 27 O -0.04846 0.02969 0.01035 28 O -0.00025 -0.02530 -0.34150 29 O 0.00140 -0.00137 0.63455 30 O -0.44707 0.00638 -0.67897 31 O 0.44706 0.00621 -0.67885 32 O -0.00282 0.00410 0.00161 33 O 0.00237 0.05478 0.34175 34 O -0.02191 0.00704 -0.00848 35 O 0.02072 0.00816 -0.01216 36 O 0.00389 0.02449 -0.03961 37 O -0.00675 -0.01525 0.02244 38 O 0.02073 -0.00534 0.00455 39 O -0.01999 -0.00882 0.00817 40 O -0.00080 -0.20744 0.10361 41 O -0.07675 -0.17983 0.00746 42 O 0.10123 -0.14212 0.01681 43 O 0.00022 0.02605 1.41216 44 O 0.00012 -0.01865 1.42492 45 O 0.00071 -0.01360 1.33996 46 Ru 0.00017 -0.00199 1.67280 47 Ru -0.00033 -0.01014 -2.38346 48 Ru -0.00155 0.03680 0.29703 49 Ru 0.00142 0.07565 -0.32965 50 Ru 0.00153 0.01308 -0.01846 51 Ru -0.00223 -0.00644 0.01749 52 Ru -0.00360 -0.06489 0.02414 53 Ru -0.00251 -0.05390 -0.04205 54 Ru 0.00017 0.00109 1.70782 55 Ru -0.00145 0.11741 -2.35098 56 Ru -0.00222 0.04335 0.31785 57 Ru 0.00167 -0.02161 -0.39848 58 Ru 0.00022 0.01200 -0.00726 59 Ru -0.00322 0.00188 -0.01108 60 Ru -0.00310 0.02652 0.00373 61 Ru -0.00006 0.00623 1.68512 62 Ru -0.00123 -0.10396 -2.34759 63 Ru -0.00433 -0.01383 0.35382 64 Ru 0.00134 -0.03837 -0.44162 65 Ru -0.00157 -0.00667 -0.05918 66 Ru -0.00316 -0.01833 -0.03260 67 Ru -0.00091 0.09626 -0.01583 68 O -0.00063 0.04820 -0.04185 69 O 0.00065 -0.05075 -0.10365 70 Ni -0.00039 0.04756 0.04387 71 Ni -0.00181 -0.01711 0.05656 72 O -0.01874 -0.00127 -0.00539 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196456 0.016587 20.175916 ( 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 -0.005263 -0.032695 23.346746 ( 0.0000, 0.0000, 0.0000) 9 O 3.197671 -0.001813 22.759954 ( 0.0000, 0.0000, 0.0000) 10 O 1.244519 1.577666 21.426947 ( 0.0000, 0.0000, 0.0000) 11 O 5.147643 1.577364 21.424833 ( 0.0000, 0.0000, 0.0000) 12 O -0.005942 -0.078080 25.705432 ( 0.0000, 0.0000, 0.0000) 13 O 4.438939 1.541168 24.732363 ( 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 3.195708 3.124883 20.175996 ( 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 -0.009091 3.049410 23.435070 ( 0.0000, 0.0000, 0.0000) 23 O 3.196110 3.109028 22.779106 ( 0.0000, 0.0000, 0.0000) 24 O 1.234987 4.674042 21.439527 ( 0.0000, 0.0000, 0.0000) 25 O 5.154974 4.674101 21.433488 ( 0.0000, 0.0000, 0.0000) 26 O 4.428062 4.683227 24.733442 ( 0.0000, 0.0000, 0.0000) 27 O 1.957204 4.685184 24.724852 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195277 6.223690 20.179111 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008138 6.358830 23.279749 ( 0.0000, 0.0000, 0.0000) 37 O 3.197526 6.226161 22.563761 ( 0.0000, 0.0000, 0.0000) 38 O 1.246345 7.809169 21.382846 ( 0.0000, 0.0000, 0.0000) 39 O 5.145780 7.809488 21.379400 ( 0.0000, 0.0000, 0.0000) 40 O -0.000914 6.202394 25.853782 ( 0.0000, 0.0000, 0.0000) 41 O 4.400558 7.706026 24.715259 ( 0.0000, 0.0000, 0.0000) 42 O 1.985048 7.709353 24.700656 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001575 0.033729 21.398632 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195953 1.567870 21.490173 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191273 -0.043991 24.934934 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005740 1.465506 24.598054 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002688 3.132168 21.447770 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195287 4.641566 21.462249 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191315 3.200623 24.921199 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002358 6.248124 21.410274 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196311 7.814542 21.458288 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005395 7.627789 24.707229 ( 0.0000, 0.0000, 0.0000) 68 O 3.178433 3.026050 26.605612 ( 0.0000, 0.0000, 0.0000) 69 O 3.179066 0.013115 26.625523 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193587 6.199485 24.547017 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004698 4.629043 24.596258 ( 0.0000, 0.0000, 1.1000) 72 O 1.945546 1.538832 24.722942 ( 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 13:39:45 -2.89 +inf -518.850484 3 1 -0.0010 iter: 2 13:40:45 -1.79 -1.86 -558.108194 36 1 -0.0008 iter: 3 13:41:45 -2.07 -1.35 -517.121297 5 1 -0.0008 iter: 4 13:42:45 -2.74 -2.20 -516.566632 4 1 -0.0009 iter: 5 13:43:46 -2.91 -2.57 -516.443828 3 1 -0.0012 iter: 6 13:44:46 -4.06 -2.78 -516.420485 2 1 -0.0011 iter: 7 13:45:46 -3.94 -3.07 -516.413855 3 1 -0.0015 iter: 8 13:46:47 -4.71 -2.98 -516.401378 2 1 -0.0011 iter: 9 13:47:47 -5.00 -3.49 -516.398856 2 1 -0.0008 iter: 10 13:48:47 -5.38 -3.63 -516.399085 2 1 -0.0006 iter: 11 13:49:47 -5.83 -3.67 -516.398517 2 1 -0.0005 iter: 12 13:50:47 -6.11 -3.74 -516.399372 2 1 -0.0007 iter: 13 13:51:47 -6.31 -3.68 -516.398892 2 1 -0.0007 iter: 14 13:52:48 -6.43 -3.78 -516.398930 2 1 -0.0008 iter: 15 13:53:48 -6.22 -3.78 -516.398271 2 1 -0.0011 iter: 16 13:54:48 -6.25 -3.94 -516.398533 2 1 -0.0005 iter: 17 13:55:48 -6.28 -3.91 -516.398023 2 1 -0.0006 iter: 18 13:56:48 -6.01 -4.07 -516.397927 2 1 -0.0005 Converged after 18 iterations. Dipole moment: (-54.026946, -40.957079, -0.242802) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000450) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000003) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000011) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000027) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000004) 42 O ( 0.000000, 0.000000, 0.000004) 43 O ( 0.000000, 0.000000, -0.000006) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, -0.000005) 46 Ru ( 0.000000, 0.000000, -0.000050) 47 Ru ( 0.000000, 0.000000, -0.000019) 48 Ru ( 0.000000, 0.000000, -0.000010) 49 Ru ( 0.000000, 0.000000, 0.000014) 50 Ru ( 0.000000, 0.000000, -0.000046) 51 Ru ( 0.000000, 0.000000, 0.000027) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000040) 54 Ru ( 0.000000, 0.000000, -0.000047) 55 Ru ( 0.000000, 0.000000, -0.000020) 56 Ru ( 0.000000, 0.000000, -0.000008) 57 Ru ( 0.000000, 0.000000, 0.000006) 58 Ru ( 0.000000, 0.000000, -0.000015) 59 Ru ( 0.000000, 0.000000, 0.000014) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, -0.000046) 62 Ru ( 0.000000, 0.000000, -0.000017) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000014) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, 0.000040) 68 O ( 0.000000, 0.000000, 0.000012) 69 O ( 0.000000, 0.000000, -0.000008) 70 Ni ( 0.000000, 0.000000, 0.000038) 71 Ni ( 0.000000, 0.000000, -0.000277) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.353528 Potential: -537.053154 External: +0.000000 XC: -380.920751 Entropy (-ST): -0.450371 Local: +23.447634 -------------------------- Free energy: -516.623112 Extrapolated: -516.397927 Dipole-layer corrected work functions: 5.697561, 6.434201 eV Spin contamination: 0.000329 electrons Fermi level: -6.06588 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13366 0.26501 -6.13367 0.26502 0 338 -6.04972 0.13996 -6.04972 0.13996 0 339 -6.02032 0.09558 -6.02034 0.09561 0 340 -6.01800 0.09246 -6.01801 0.09246 1 337 -6.14154 0.27318 -6.14157 0.27321 1 338 -6.07344 0.17925 -6.07347 0.17929 1 339 -6.05542 0.14929 -6.05544 0.14933 1 340 -6.03266 0.11325 -6.03268 0.11328 No gap Forces in eV/Ang: 0 O -0.00036 0.02057 -0.29838 1 O 0.00047 0.02226 0.57614 2 O -0.45657 -0.00296 -0.68079 3 O 0.45649 -0.00286 -0.68039 4 O -0.00115 0.00485 -0.01009 5 O 0.00019 0.09748 0.13494 6 O 0.01669 0.00723 -0.03198 7 O -0.01757 0.00667 -0.03527 8 O 0.00810 0.00255 -0.01414 9 O 0.00363 -0.00872 -0.00886 10 O 0.01070 -0.00154 0.01636 11 O -0.01143 -0.00242 0.02022 12 O -0.01192 -0.08416 0.01586 13 O 0.01664 0.01625 -0.00527 14 O -0.00014 -0.00014 -0.35160 15 O 0.00084 -0.03507 0.53839 16 O -0.44607 -0.00492 -0.68092 17 O 0.44620 -0.00469 -0.68087 18 O 0.00045 -0.01157 -0.01255 19 O 0.00048 -0.07233 0.56634 20 O -0.01044 0.00986 -0.03807 21 O 0.00888 0.00949 -0.04172 22 O 0.00537 0.00970 0.03923 23 O 0.00109 -0.00524 0.01821 24 O -0.00514 0.00565 0.00583 25 O 0.01285 0.00850 0.01337 26 O 0.02159 -0.04230 0.00056 27 O -0.03600 -0.02942 -0.00601 28 O -0.00025 -0.02329 -0.34718 29 O 0.00142 -0.00124 0.63058 30 O -0.45028 0.00626 -0.67098 31 O 0.45032 0.00606 -0.67083 32 O -0.00144 -0.00355 -0.00092 33 O 0.00222 0.05343 0.31244 34 O -0.02242 0.00671 -0.01164 35 O 0.02114 0.00787 -0.01570 36 O 0.00455 -0.04905 0.01065 37 O -0.00451 -0.01053 0.05741 38 O 0.01402 0.01302 -0.01339 39 O -0.01485 0.01304 -0.00837 40 O 0.00100 -0.01614 -0.07955 41 O 0.01622 0.07486 0.01753 42 O -0.00010 0.03394 0.04937 43 O 0.00018 0.02517 1.41486 44 O 0.00007 -0.01757 1.42729 45 O 0.00073 -0.01340 1.34072 46 Ru 0.00014 -0.00196 1.67522 47 Ru -0.00039 -0.00999 -2.38676 48 Ru -0.00147 0.03791 0.29518 49 Ru 0.00149 0.07562 -0.33418 50 Ru -0.00035 -0.01699 -0.01820 51 Ru -0.00002 -0.01186 0.03024 52 Ru 0.00659 -0.10699 -0.11476 53 Ru -0.00605 0.02430 -0.04788 54 Ru 0.00017 0.00080 1.71098 55 Ru -0.00142 0.11674 -2.35519 56 Ru -0.00220 0.04196 0.31648 57 Ru 0.00161 -0.02538 -0.40624 58 Ru -0.00064 -0.00617 0.02090 59 Ru -0.00154 -0.02148 0.01228 60 Ru -0.00134 0.03982 -0.03929 61 Ru -0.00007 0.00661 1.68868 62 Ru -0.00128 -0.10368 -2.35171 63 Ru -0.00429 -0.01489 0.34455 64 Ru 0.00160 -0.03760 -0.44748 65 Ru -0.00074 -0.02414 -0.03230 66 Ru -0.00101 -0.00135 -0.00353 67 Ru 0.00260 -0.15038 0.03858 68 O -0.00562 0.03474 0.01296 69 O 0.00903 -0.03496 0.06211 70 Ni -0.00132 -0.04720 0.02497 71 Ni -0.00117 0.02246 0.05828 72 O -0.02104 0.00615 -0.00246 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196434 0.016602 20.175794 ( 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 -0.005097 -0.032855 23.346565 ( 0.0000, 0.0000, 0.0000) 9 O 3.197721 -0.002007 22.760214 ( 0.0000, 0.0000, 0.0000) 10 O 1.244716 1.577542 21.427235 ( 0.0000, 0.0000, 0.0000) 11 O 5.147432 1.577230 21.425181 ( 0.0000, 0.0000, 0.0000) 12 O -0.006176 -0.079326 25.705379 ( 0.0000, 0.0000, 0.0000) 13 O 4.439230 1.541286 24.732237 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195712 3.124769 20.175838 ( 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 -0.008993 3.049573 23.435878 ( 0.0000, 0.0000, 0.0000) 23 O 3.196113 3.109044 22.779723 ( 0.0000, 0.0000, 0.0000) 24 O 1.234898 4.674085 21.439692 ( 0.0000, 0.0000, 0.0000) 25 O 5.155181 4.674195 21.433758 ( 0.0000, 0.0000, 0.0000) 26 O 4.428398 4.682861 24.733507 ( 0.0000, 0.0000, 0.0000) 27 O 1.956648 4.685011 24.724822 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195250 6.223661 20.179074 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008057 6.358747 23.279763 ( 0.0000, 0.0000, 0.0000) 37 O 3.197451 6.225991 22.564175 ( 0.0000, 0.0000, 0.0000) 38 O 1.246601 7.809323 21.382667 ( 0.0000, 0.0000, 0.0000) 39 O 5.145514 7.809630 21.379300 ( 0.0000, 0.0000, 0.0000) 40 O -0.000903 6.201634 25.852951 ( 0.0000, 0.0000, 0.0000) 41 O 4.400488 7.706126 24.715506 ( 0.0000, 0.0000, 0.0000) 42 O 1.985416 7.709005 24.701374 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001564 0.033503 21.398159 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195947 1.567755 21.490566 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191320 -0.045538 24.933768 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005819 1.465480 24.597327 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002691 3.132099 21.448035 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195263 4.641408 21.462356 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191280 3.200915 24.920853 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002365 6.247789 21.409736 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196293 7.814413 21.458032 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005366 7.626029 24.707851 ( 0.0000, 0.0000, 0.0000) 68 O 3.178351 3.026629 26.605689 ( 0.0000, 0.0000, 0.0000) 69 O 3.179196 0.012504 26.626106 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193586 6.198906 24.547253 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004720 4.629494 24.597120 ( 0.0000, 0.0000, 1.1000) 72 O 1.945164 1.538767 24.722855 ( 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 13:59:38 -3.91 +inf -516.408381 2 1 -0.0007 iter: 2 14:00:38 -4.31 -3.17 -516.478773 3 1 -0.0009 iter: 3 14:01:38 -4.55 -2.62 -516.400697 2 1 -0.0008 iter: 4 14:02:38 -5.06 -3.50 -516.399888 2 1 -0.0010 iter: 5 14:03:37 -5.38 -3.79 -516.399485 2 1 -0.0003 iter: 6 14:04:37 -5.64 -3.95 -516.400510 2 1 -0.0002 iter: 7 14:05:37 -6.00 -3.70 -516.399005 2 1 -0.0005 iter: 8 14:06:37 -6.08 -3.88 -516.398994 2 1 -0.0005 iter: 9 14:07:37 -6.30 -4.25 -516.398908 2 1 -0.0005 Converged after 9 iterations. Dipole moment: (-54.031541, -40.671326, -0.243173) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000433) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000013) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000005) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000025) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, -0.000006) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000006) 46 Ru ( 0.000000, 0.000000, -0.000056) 47 Ru ( 0.000000, 0.000000, -0.000014) 48 Ru ( 0.000000, 0.000000, -0.000009) 49 Ru ( 0.000000, 0.000000, 0.000014) 50 Ru ( 0.000000, 0.000000, -0.000038) 51 Ru ( 0.000000, 0.000000, 0.000021) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, 0.000036) 54 Ru ( 0.000000, 0.000000, -0.000053) 55 Ru ( 0.000000, 0.000000, -0.000020) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, 0.000007) 58 Ru ( 0.000000, 0.000000, -0.000016) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, 0.000022) 61 Ru ( 0.000000, 0.000000, -0.000053) 62 Ru ( 0.000000, 0.000000, -0.000018) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000014) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000046) 68 O ( 0.000000, 0.000000, 0.000013) 69 O ( 0.000000, 0.000000, -0.000008) 70 Ni ( 0.000000, 0.000000, 0.000044) 71 Ni ( 0.000000, 0.000000, -0.000250) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.664058 Potential: -536.408114 External: +0.000000 XC: -380.880183 Entropy (-ST): -0.450302 Local: +23.450483 -------------------------- Free energy: -516.624058 Extrapolated: -516.398908 Dipole-layer corrected work functions: 5.699724, 6.437490 eV Spin contamination: 0.000329 electrons Fermi level: -6.06861 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13598 0.26458 -6.13599 0.26458 0 338 -6.05220 0.13956 -6.05220 0.13956 0 339 -6.02352 0.09623 -6.02354 0.09626 0 340 -6.02105 0.09288 -6.02105 0.09288 1 337 -6.14425 0.27316 -6.14428 0.27319 1 338 -6.07614 0.17920 -6.07616 0.17923 1 339 -6.05820 0.14938 -6.05822 0.14942 1 340 -6.03510 0.11282 -6.03512 0.11285 No gap Forces in eV/Ang: 0 O -0.00037 0.02020 -0.29565 1 O 0.00053 0.02245 0.57762 2 O -0.45271 -0.00301 -0.69124 3 O 0.45263 -0.00290 -0.69081 4 O -0.00143 0.00920 -0.01879 5 O 0.00026 0.09783 0.14381 6 O 0.01900 0.00709 -0.03139 7 O -0.01990 0.00648 -0.03454 8 O 0.00833 0.04462 -0.04757 9 O 0.00172 -0.00263 -0.00323 10 O 0.01285 0.00784 0.01203 11 O -0.01299 0.00761 0.01523 12 O -0.00975 -0.09969 0.06093 13 O 0.04553 0.03489 -0.00434 14 O -0.00013 -0.00202 -0.34751 15 O 0.00084 -0.03518 0.53941 16 O -0.44209 -0.00494 -0.69163 17 O 0.44220 -0.00471 -0.69157 18 O 0.00053 -0.01583 -0.02184 19 O 0.00036 -0.07281 0.56923 20 O -0.00854 0.00947 -0.03710 21 O 0.00699 0.00912 -0.04065 22 O 0.00591 -0.00174 0.03432 23 O 0.00177 -0.00829 0.01722 24 O -0.00653 0.01615 -0.00049 25 O 0.01930 0.02026 0.01024 26 O 0.01456 -0.05457 0.00299 27 O -0.03486 -0.03723 -0.00850 28 O -0.00028 -0.02262 -0.34371 29 O 0.00144 -0.00116 0.63259 30 O -0.44630 0.00636 -0.68147 31 O 0.44634 0.00615 -0.68129 32 O -0.00146 0.00158 -0.00007 33 O 0.00212 0.05036 0.31818 34 O -0.02089 0.00685 -0.00931 35 O 0.01956 0.00805 -0.01316 36 O 0.00422 -0.03565 0.01792 37 O -0.00419 -0.01040 0.05934 38 O 0.01820 0.02240 -0.01874 39 O -0.01884 0.02111 -0.01369 40 O -0.00141 0.00656 -0.11824 41 O 0.01593 0.16315 0.03322 42 O 0.00081 0.09260 0.06585 43 O 0.00017 0.02571 1.40728 44 O 0.00007 -0.01806 1.41982 45 O 0.00071 -0.01349 1.33454 46 Ru 0.00013 -0.00215 1.67278 47 Ru -0.00038 -0.01033 -2.39204 48 Ru -0.00169 0.03653 0.29775 49 Ru 0.00153 0.07697 -0.33242 50 Ru 0.00152 -0.00452 0.00118 51 Ru -0.00157 -0.01302 0.02106 52 Ru 0.00382 -0.09118 -0.07015 53 Ru -0.00265 0.00207 -0.02775 54 Ru 0.00016 0.00094 1.70699 55 Ru -0.00136 0.11778 -2.36003 56 Ru -0.00223 0.04254 0.31994 57 Ru 0.00163 -0.02756 -0.40456 58 Ru 0.00134 -0.00462 0.01039 59 Ru -0.00273 -0.00728 0.00797 60 Ru -0.00037 0.03611 -0.02913 61 Ru -0.00008 0.00668 1.68415 62 Ru -0.00126 -0.10442 -2.35623 63 Ru -0.00440 -0.01366 0.34383 64 Ru 0.00172 -0.03824 -0.44847 65 Ru -0.00043 -0.00690 -0.01718 66 Ru -0.00207 -0.01354 -0.00092 67 Ru 0.00106 -0.08181 0.02825 68 O -0.00736 0.03024 0.01624 69 O 0.01138 -0.02867 0.05668 70 Ni -0.00146 -0.04087 0.01712 71 Ni -0.00129 0.02133 0.05319 72 O -0.04941 0.02278 -0.00213 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.195982 0.018140 20.171957 ( 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 -0.002031 -0.031661 23.338246 ( 0.0000, 0.0000, 0.0000) 9 O 3.198698 -0.005216 22.764210 ( 0.0000, 0.0000, 0.0000) 10 O 1.249207 1.576444 21.432713 ( 0.0000, 0.0000, 0.0000) 11 O 5.142740 1.575931 21.431891 ( 0.0000, 0.0000, 0.0000) 12 O -0.010296 -0.106692 25.711717 ( 0.0000, 0.0000, 0.0000) 13 O 4.448152 1.545110 24.729380 ( 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 3.195838 3.121418 20.171240 ( 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 -0.007058 3.052029 23.451107 ( 0.0000, 0.0000, 0.0000) 23 O 3.196380 3.108800 22.791183 ( 0.0000, 0.0000, 0.0000) 24 O 1.233279 4.675977 21.441738 ( 0.0000, 0.0000, 0.0000) 25 O 5.159810 4.677250 21.438482 ( 0.0000, 0.0000, 0.0000) 26 O 4.434741 4.671739 24.735222 ( 0.0000, 0.0000, 0.0000) 27 O 1.944993 4.678508 24.723660 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194731 6.223337 20.178236 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006376 6.355268 23.282113 ( 0.0000, 0.0000, 0.0000) 37 O 3.196007 6.222818 22.574157 ( 0.0000, 0.0000, 0.0000) 38 O 1.252216 7.813546 21.377901 ( 0.0000, 0.0000, 0.0000) 39 O 5.139727 7.813572 21.376231 ( 0.0000, 0.0000, 0.0000) 40 O -0.000797 6.191329 25.828548 ( 0.0000, 0.0000, 0.0000) 41 O 4.400913 7.721484 24.722329 ( 0.0000, 0.0000, 0.0000) 42 O 1.991097 7.710765 24.718620 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001200 0.029336 21.388966 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195765 1.565224 21.498246 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192252 -0.078451 24.911055 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007290 1.464475 24.582897 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002586 3.130632 21.453280 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194715 4.638805 21.464415 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190645 3.205960 24.914052 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002449 6.241285 21.399973 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195885 7.811270 21.452826 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004808 7.591092 24.721802 ( 0.0000, 0.0000, 0.0000) 68 O 3.176372 3.037772 26.608918 ( 0.0000, 0.0000, 0.0000) 69 O 3.182339 0.000582 26.641601 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193576 6.185109 24.549625 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005177 4.640030 24.614077 ( 0.0000, 0.0000, 1.1000) 72 O 1.934506 1.538633 24.720875 ( 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 14:10:27 -1.41 +inf -516.862651 2 1 -0.0009 iter: 2 14:11:27 -2.24 -2.26 -518.712268 3 1 -0.0007 iter: 3 14:12:27 -2.61 -1.99 -517.110732 3 1 -0.0007 iter: 4 14:13:27 -2.97 -2.12 -516.465067 3 1 -0.0008 iter: 5 14:14:27 -3.57 -2.54 -516.377154 3 1 -0.0010 iter: 6 14:15:27 -3.76 -2.72 -516.357161 3 1 -0.0011 iter: 7 14:16:27 -4.33 -2.71 -516.344731 3 1 -0.0011 iter: 8 14:17:26 -4.31 -2.80 -516.320047 2 1 -0.0013 iter: 9 14:18:26 -4.24 -2.93 -516.313784 2 1 -0.0010 iter: 10 14:19:27 -4.65 -3.05 -516.312621 2 1 -0.0004 iter: 11 14:20:27 -4.94 -3.11 -516.313165 2 1 -0.0008 iter: 12 14:21:27 -4.85 -3.02 -516.312049 2 1 +0.0002 iter: 13 14:22:27 -4.41 -3.11 -516.307062 2 1 +0.0003 iter: 14 14:23:27 -4.14 -3.31 -516.305522 2 1 +0.0002 iter: 15 14:24:27 -4.46 -3.45 -516.307011 2 1 +0.0004 iter: 16 14:25:27 -4.94 -3.37 -516.305090 2 1 +0.0005 iter: 17 14:26:27 -5.25 -3.38 -516.304582 2 1 +0.0006 iter: 18 14:27:27 -5.38 -3.62 -516.304444 2 1 +0.0009 iter: 19 14:28:27 -5.61 -3.68 -516.304367 2 1 +0.0008 iter: 20 14:29:27 -5.87 -3.72 -516.304673 2 1 +0.0013 iter: 21 14:30:27 -6.24 -3.70 -516.304184 2 1 +0.0009 iter: 22 14:31:27 -6.38 -3.66 -516.304554 2 1 +0.0019 iter: 23 14:32:27 -6.26 -3.77 -516.304517 2 1 +0.0010 iter: 24 14:33:27 -6.29 -3.83 -516.304488 2 1 +0.0025 iter: 25 14:34:27 -6.25 -3.89 -516.304399 2 1 +0.0006 iter: 26 14:35:27 -6.23 -3.95 -516.305104 2 1 +0.0027 iter: 27 14:36:27 -6.20 -3.77 -516.304307 2 1 -0.0003 iter: 28 14:37:27 -6.21 -3.97 -516.304428 2 1 +0.0023 iter: 29 14:38:27 -6.24 -4.16 -516.304353 2 1 -0.0023 Converged after 29 iterations. Dipole moment: (-54.145759, -35.215279, -0.260746) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001503) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, 0.000016) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, 0.000011) 5 O ( 0.000000, 0.000000, 0.000003) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000033) 9 O ( 0.000000, 0.000000, 0.000010) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, -0.000017) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, -0.000004) 15 O ( 0.000000, 0.000000, 0.000016) 16 O ( 0.000000, 0.000000, -0.000006) 17 O ( 0.000000, 0.000000, -0.000006) 18 O ( 0.000000, 0.000000, 0.000013) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000014) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000053) 27 O ( 0.000000, 0.000000, -0.000055) 28 O ( 0.000000, 0.000000, -0.000010) 29 O ( 0.000000, 0.000000, 0.000022) 30 O ( 0.000000, 0.000000, -0.000005) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, 0.000006) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000039) 37 O ( 0.000000, 0.000000, -0.000038) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, 0.000006) 41 O ( 0.000000, 0.000000, -0.000057) 42 O ( 0.000000, 0.000000, -0.000058) 43 O ( 0.000000, 0.000000, 0.000084) 44 O ( 0.000000, 0.000000, 0.000092) 45 O ( 0.000000, 0.000000, 0.000060) 46 Ru ( 0.000000, 0.000000, -0.000067) 47 Ru ( 0.000000, 0.000000, 0.000414) 48 Ru ( 0.000000, 0.000000, -0.000014) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000016) 51 Ru ( 0.000000, 0.000000, 0.000086) 52 Ru ( 0.000000, 0.000000, -0.000037) 53 Ru ( 0.000000, 0.000000, -0.000185) 54 Ru ( 0.000000, 0.000000, -0.000069) 55 Ru ( 0.000000, 0.000000, 0.000279) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, 0.000012) 58 Ru ( 0.000000, 0.000000, -0.000014) 59 Ru ( 0.000000, 0.000000, 0.000106) 60 Ru ( 0.000000, 0.000000, -0.000036) 61 Ru ( 0.000000, 0.000000, -0.000097) 62 Ru ( 0.000000, 0.000000, 0.000244) 63 Ru ( 0.000000, 0.000000, -0.000017) 64 Ru ( 0.000000, 0.000000, 0.000012) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000049) 67 Ru ( 0.000000, 0.000000, 0.000128) 68 O ( 0.000000, 0.000000, 0.000033) 69 O ( 0.000000, 0.000000, 0.000005) 70 Ni ( 0.000000, 0.000000, -0.001565) 71 Ni ( 0.000000, 0.000000, -0.000647) 72 O ( 0.000000, 0.000000, -0.000006) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.432105 Potential: -535.322733 External: +0.000000 XC: -380.678424 Entropy (-ST): -0.455544 Local: +23.492471 -------------------------- Free energy: -516.532124 Extrapolated: -516.304353 Dipole-layer corrected work functions: 5.699602, 6.490684 eV Spin contamination: 0.002090 electrons Fermi level: -6.09514 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15217 0.25260 -6.15223 0.25267 0 338 -6.07573 0.13472 -6.07576 0.13475 0 339 -6.05684 0.10578 -6.05686 0.10581 0 340 -6.05376 0.10139 -6.05375 0.10136 1 337 -6.17016 0.27254 -6.16991 0.27229 1 338 -6.10402 0.18142 -6.10435 0.18197 1 339 -6.08744 0.15385 -6.08760 0.15412 1 340 -6.05905 0.10900 -6.05922 0.10924 No gap Forces in eV/Ang: 0 O -0.00008 0.01863 -0.30486 1 O 0.00070 0.02020 0.58000 2 O -0.45352 -0.00289 -0.68889 3 O 0.45355 -0.00272 -0.68830 4 O 0.00469 0.01035 0.08065 5 O -0.00145 0.08432 0.04534 6 O 0.02680 0.00489 -0.04285 7 O -0.02811 0.00444 -0.04582 8 O -0.02032 -0.08078 -0.00107 9 O -0.01313 0.03048 -0.07095 10 O -0.13275 -0.00298 -0.04585 11 O 0.13808 -0.00150 -0.04874 12 O 0.02786 0.09343 -0.26159 13 O -0.09095 -0.11893 0.02990 14 O 0.00006 -0.00278 -0.35335 15 O 0.00062 -0.03230 0.53613 16 O -0.44518 -0.00357 -0.68918 17 O 0.44518 -0.00341 -0.68910 18 O 0.00107 -0.00919 0.12921 19 O -0.00190 -0.07974 0.61883 20 O -0.00753 0.00757 -0.03565 21 O 0.00588 0.00656 -0.03954 22 O -0.00195 0.12008 -0.14609 23 O 0.00438 -0.01701 -0.20012 24 O 0.03688 -0.10110 -0.03937 25 O -0.08827 -0.12448 -0.03142 26 O -0.07245 0.19947 0.00020 27 O 0.16807 0.12034 0.03943 28 O -0.00035 -0.03443 -0.34356 29 O 0.00131 0.00189 0.62779 30 O -0.44889 0.00571 -0.67888 31 O 0.44922 0.00565 -0.67846 32 O -0.00055 -0.05099 0.04012 33 O 0.00129 0.02500 0.26184 34 O -0.02124 0.00847 -0.00278 35 O 0.01904 0.00989 -0.00721 36 O 0.00012 -0.09711 -0.33785 37 O 0.00115 0.03585 -0.08262 38 O -0.10578 -0.15388 -0.03712 39 O 0.10663 -0.15054 -0.04890 40 O -0.01204 -0.57524 0.86944 41 O 0.18224 -0.59586 -0.11512 42 O -0.26878 -0.43251 -0.11206 43 O 0.00012 0.02517 1.40364 44 O 0.00033 -0.01676 1.41439 45 O 0.00020 -0.01482 1.33028 46 Ru 0.00001 -0.00267 1.67890 47 Ru -0.00047 -0.01171 -2.40150 48 Ru -0.00290 0.04489 0.28799 49 Ru 0.00194 0.09479 -0.34575 50 Ru -0.00581 0.16377 0.23017 51 Ru 0.00033 0.05657 -0.07627 52 Ru -0.01639 0.77773 1.45871 53 Ru 0.01470 -0.45731 0.21045 54 Ru 0.00010 -0.00020 1.71624 55 Ru -0.00090 0.11796 -2.36166 56 Ru -0.00268 0.03194 0.31013 57 Ru 0.00213 -0.04034 -0.41573 58 Ru 0.01416 -0.00721 0.03688 59 Ru 0.02190 0.01910 0.00799 60 Ru -0.05674 -0.43822 0.41328 61 Ru -0.00009 0.00642 1.68619 62 Ru -0.00117 -0.10513 -2.35877 63 Ru -0.00487 -0.01431 0.32834 64 Ru 0.00316 -0.01072 -0.49138 65 Ru 0.01914 0.27167 0.21294 66 Ru 0.00451 -0.04236 0.09311 67 Ru 0.02854 1.39829 -0.41341 68 O 0.01665 0.00940 -0.37823 69 O 0.03454 -0.03833 -1.32587 70 Ni 0.02665 0.15008 0.01554 71 Ni -0.02106 -0.46595 -0.19328 72 O 0.08388 -0.08156 0.04533 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196358 0.016847 20.175254 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.004533 -0.032661 23.344980 ( 0.0000, 0.0000, 0.0000) 9 O 3.197870 -0.002592 22.760685 ( 0.0000, 0.0000, 0.0000) 10 O 1.245257 1.577411 21.428149 ( 0.0000, 0.0000, 0.0000) 11 O 5.146857 1.577068 21.426314 ( 0.0000, 0.0000, 0.0000) 12 O -0.006938 -0.084143 25.706106 ( 0.0000, 0.0000, 0.0000) 13 O 4.440578 1.542009 24.731863 ( 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 3.195735 3.124111 20.175232 ( 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 -0.008626 3.050115 23.438279 ( 0.0000, 0.0000, 0.0000) 23 O 3.196165 3.108926 22.781260 ( 0.0000, 0.0000, 0.0000) 24 O 1.234622 4.674331 21.440021 ( 0.0000, 0.0000, 0.0000) 25 O 5.155908 4.674606 21.434585 ( 0.0000, 0.0000, 0.0000) 26 O 4.429374 4.681343 24.733677 ( 0.0000, 0.0000, 0.0000) 27 O 1.954870 4.684200 24.724591 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195151 6.223493 20.179000 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007747 6.357891 23.279607 ( 0.0000, 0.0000, 0.0000) 37 O 3.197176 6.225384 22.566106 ( 0.0000, 0.0000, 0.0000) 38 O 1.247421 7.809947 21.381788 ( 0.0000, 0.0000, 0.0000) 39 O 5.144646 7.810214 21.378707 ( 0.0000, 0.0000, 0.0000) 40 O -0.000910 6.199236 25.849734 ( 0.0000, 0.0000, 0.0000) 41 O 4.401089 7.708492 24.716539 ( 0.0000, 0.0000, 0.0000) 42 O 1.985729 7.709079 24.704286 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001525 0.033001 21.397349 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195908 1.567314 21.491895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191519 -0.050062 24.931391 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006074 1.464611 24.595236 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002657 3.131710 21.449029 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195189 4.640862 21.462796 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191081 3.201864 24.919988 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002357 6.247341 21.408215 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196218 7.813727 21.457509 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005207 7.621640 24.709400 ( 0.0000, 0.0000, 0.0000) 68 O 3.178024 3.028763 26.605669 ( 0.0000, 0.0000, 0.0000) 69 O 3.179820 0.010287 26.626833 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193597 6.196693 24.548346 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004832 4.630410 24.600168 ( 0.0000, 0.0000, 1.1000) 72 O 1.943494 1.538846 24.722653 ( 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 14:41:08 -1.54 +inf -519.008655 3 1 -0.0023 iter: 2 14:42:07 -1.83 -1.95 -542.660488 4 1 -0.0010 iter: 3 14:43:07 -2.17 -1.41 -516.789041 4 1 -0.0014 iter: 4 14:44:07 -3.02 -2.41 -516.691118 3 1 -0.0016 iter: 5 14:45:07 -3.24 -2.46 -516.439802 2 1 -0.0031 iter: 6 14:46:07 -3.56 -2.82 -516.423734 2 1 -0.0031 iter: 7 14:47:07 -4.02 -2.90 -516.417214 2 1 -0.0037 iter: 8 14:48:07 -4.09 -2.92 -516.522885 3 1 -0.0049 iter: 9 14:49:07 -4.24 -2.59 -516.410655 3 1 -0.0066 iter: 10 14:50:07 -4.49 -3.03 -516.407736 2 1 -0.0077 iter: 11 14:51:07 -4.55 -3.14 -516.407214 2 1 -0.0040 iter: 12 14:52:07 -4.70 -3.13 -516.402408 2 1 -0.0034 iter: 13 14:53:08 -4.64 -3.28 -516.403022 2 1 -0.0071 iter: 14 14:54:08 -4.67 -3.27 -516.401371 2 1 -0.0095 iter: 15 14:55:08 -4.81 -3.29 -516.400437 2 1 -0.0049 iter: 16 14:56:08 -4.86 -3.53 -516.399949 2 1 -0.0053 iter: 17 14:57:08 -5.13 -3.54 -516.400070 2 1 -0.0069 iter: 18 14:58:08 -5.54 -3.67 -516.399747 2 1 -0.0070 iter: 19 14:59:08 -5.74 -3.65 -516.400372 2 1 -0.0096 iter: 20 15:00:08 -5.89 -3.68 -516.400066 2 1 -0.0100 iter: 21 15:01:08 -6.02 -3.76 -516.400430 2 1 -0.0136 iter: 22 15:02:08 -6.15 -3.72 -516.400040 2 1 -0.0142 iter: 23 15:03:08 -6.61 -3.83 -516.400203 2 1 -0.0193 iter: 24 15:04:08 -6.51 -3.83 -516.399977 2 1 -0.0198 iter: 25 15:05:08 -6.41 -3.88 -516.400111 2 1 -0.0276 iter: 26 15:06:07 -6.40 -3.92 -516.399891 2 1 -0.0273 iter: 27 15:07:08 -6.26 -3.88 -516.400086 2 1 -0.0396 iter: 28 15:08:08 -6.32 -4.00 -516.399905 2 1 -0.0376 Converged after 28 iterations. Dipole moment: (-54.054647, -39.779321, -0.243531) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.023527) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000014) 1 O ( 0.000000, 0.000000, -0.000197) 2 O ( 0.000000, 0.000000, -0.000013) 3 O ( 0.000000, 0.000000, -0.000013) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, -0.000010) 7 O ( 0.000000, 0.000000, -0.000010) 8 O ( 0.000000, 0.000000, -0.000018) 9 O ( 0.000000, 0.000000, 0.000080) 10 O ( 0.000000, 0.000000, -0.000017) 11 O ( 0.000000, 0.000000, -0.000017) 12 O ( 0.000000, 0.000000, 0.000022) 13 O ( 0.000000, 0.000000, -0.000033) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000192) 16 O ( 0.000000, 0.000000, -0.000016) 17 O ( 0.000000, 0.000000, -0.000016) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000011) 20 O ( 0.000000, 0.000000, -0.000011) 21 O ( 0.000000, 0.000000, -0.000011) 22 O ( 0.000000, 0.000000, -0.000030) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000154) 27 O ( 0.000000, 0.000000, -0.000155) 28 O ( 0.000000, 0.000000, -0.000015) 29 O ( 0.000000, 0.000000, -0.000202) 30 O ( 0.000000, 0.000000, -0.000018) 31 O ( 0.000000, 0.000000, -0.000018) 32 O ( 0.000000, 0.000000, 0.000012) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000214) 37 O ( 0.000000, 0.000000, -0.000166) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000744) 41 O ( 0.000000, 0.000000, -0.000174) 42 O ( 0.000000, 0.000000, -0.000173) 43 O ( 0.000000, 0.000000, -0.000746) 44 O ( 0.000000, 0.000000, -0.000702) 45 O ( 0.000000, 0.000000, -0.000599) 46 Ru ( 0.000000, 0.000000, -0.000077) 47 Ru ( 0.000000, 0.000000, -0.003327) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, -0.000039) 50 Ru ( 0.000000, 0.000000, 0.000030) 51 Ru ( 0.000000, 0.000000, 0.000146) 52 Ru ( 0.000000, 0.000000, -0.000296) 53 Ru ( 0.000000, 0.000000, -0.000186) 54 Ru ( 0.000000, 0.000000, 0.000023) 55 Ru ( 0.000000, 0.000000, -0.002279) 56 Ru ( 0.000000, 0.000000, 0.000011) 57 Ru ( 0.000000, 0.000000, -0.000069) 58 Ru ( 0.000000, 0.000000, -0.000086) 59 Ru ( 0.000000, 0.000000, 0.000330) 60 Ru ( 0.000000, 0.000000, -0.000018) 61 Ru ( 0.000000, 0.000000, -0.000156) 62 Ru ( 0.000000, 0.000000, -0.002561) 63 Ru ( 0.000000, 0.000000, 0.000019) 64 Ru ( 0.000000, 0.000000, -0.000063) 65 Ru ( 0.000000, 0.000000, 0.000035) 66 Ru ( 0.000000, 0.000000, 0.000165) 67 Ru ( 0.000000, 0.000000, -0.000994) 68 O ( 0.000000, 0.000000, 0.000110) 69 O ( 0.000000, 0.000000, -0.000137) 70 Ni ( 0.000000, 0.000000, -0.004176) 71 Ni ( 0.000000, 0.000000, -0.002605) 72 O ( 0.000000, 0.000000, -0.000034) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.457006 Potential: -536.217036 External: +0.000000 XC: -380.870648 Entropy (-ST): -0.451340 Local: +23.456442 -------------------------- Free energy: -516.625575 Extrapolated: -516.399905 Dipole-layer corrected work functions: 5.699854, 6.438706 eV Spin contamination: 0.002000 electrons Fermi level: -6.06928 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13505 0.26280 -6.13580 0.26364 0 338 -6.05157 0.13745 -6.05218 0.13844 0 339 -6.02436 0.09647 -6.02612 0.09889 0 340 -6.02268 0.09417 -6.02331 0.09503 1 337 -6.14285 0.27109 -6.14557 0.27379 1 338 -6.07632 0.17837 -6.07780 0.18083 1 339 -6.05861 0.14895 -6.05977 0.15086 1 340 -6.03417 0.11044 -6.03691 0.11453 No gap Forces in eV/Ang: 0 O -0.00048 0.01719 -0.30067 1 O 0.00055 0.02240 0.57695 2 O -0.45372 -0.00309 -0.68925 3 O 0.45369 -0.00297 -0.68880 4 O -0.00085 0.00920 -0.01511 5 O -0.00047 0.09921 0.14295 6 O 0.01895 0.00714 -0.03597 7 O -0.01976 0.00647 -0.03945 8 O 0.00830 0.07430 -0.06116 9 O -0.00106 0.00761 0.03614 10 O 0.00883 0.01304 0.00735 11 O -0.00788 0.01493 0.00963 12 O -0.00719 -0.10722 0.07474 13 O 0.06423 0.03926 0.01476 14 O -0.00013 -0.00104 -0.35063 15 O 0.00079 -0.03506 0.53715 16 O -0.44348 -0.00474 -0.68976 17 O 0.44358 -0.00452 -0.68970 18 O 0.00131 -0.01463 -0.01696 19 O -0.00055 -0.07722 0.56978 20 O -0.01005 0.00873 -0.04043 21 O 0.00865 0.00825 -0.04450 22 O 0.00718 -0.03791 0.02402 23 O 0.00213 -0.00716 0.02549 24 O -0.00174 0.01450 -0.00346 25 O 0.01917 0.01969 0.01047 26 O -0.00687 -0.05564 0.00318 27 O -0.01365 -0.03979 -0.00918 28 O -0.00038 -0.02253 -0.34785 29 O 0.00139 -0.00073 0.63349 30 O -0.44749 0.00634 -0.67932 31 O 0.44759 0.00612 -0.67911 32 O -0.00083 0.00860 0.01373 33 O 0.00150 0.04797 0.32215 34 O -0.02109 0.00683 -0.01400 35 O 0.01978 0.00815 -0.01829 36 O 0.00447 -0.00371 0.00729 37 O -0.00290 -0.01878 0.04515 38 O 0.01265 0.02396 -0.02076 39 O -0.01233 0.01749 -0.01727 40 O -0.00462 -0.03397 -0.11634 41 O 0.00986 0.19048 0.04092 42 O 0.00481 0.12243 0.06033 43 O 0.00013 0.02547 1.40437 44 O 0.00007 -0.01769 1.41703 45 O 0.00064 -0.01348 1.33050 46 Ru 0.00016 -0.00220 1.68194 47 Ru -0.00045 -0.01065 -2.39654 48 Ru -0.00191 0.03852 0.29558 49 Ru 0.00145 0.08137 -0.34004 50 Ru 0.00238 0.01033 0.02065 51 Ru -0.00038 -0.00507 -0.00348 52 Ru 0.00777 -0.05051 -0.01956 53 Ru 0.00299 -0.01158 -0.02177 54 Ru 0.00017 0.00077 1.71528 55 Ru -0.00127 0.11790 -2.36333 56 Ru -0.00201 0.04133 0.32013 57 Ru 0.00146 -0.03362 -0.41623 58 Ru 0.00299 0.00419 0.00586 59 Ru -0.00279 0.00380 0.00980 60 Ru 0.00123 -0.02081 -0.01878 61 Ru -0.00007 0.00667 1.69247 62 Ru -0.00126 -0.10457 -2.35953 63 Ru -0.00433 -0.01457 0.33331 64 Ru 0.00182 -0.03470 -0.46408 65 Ru -0.00065 -0.00498 0.00573 66 Ru -0.00099 -0.01307 -0.00111 67 Ru 0.00053 0.02600 0.01813 68 O -0.00854 0.00830 0.01164 69 O 0.01308 -0.00208 0.02208 70 Ni -0.00337 -0.01258 0.01280 71 Ni -0.00033 -0.01008 0.02990 72 O -0.06844 0.02595 0.02154 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196317 0.017007 20.174966 ( 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 -0.004164 -0.032311 23.343876 ( 0.0000, 0.0000, 0.0000) 9 O 3.197947 -0.002870 22.761422 ( 0.0000, 0.0000, 0.0000) 10 O 1.245563 1.577372 21.428724 ( 0.0000, 0.0000, 0.0000) 11 O 5.146540 1.577033 21.427028 ( 0.0000, 0.0000, 0.0000) 12 O -0.007417 -0.087438 25.706674 ( 0.0000, 0.0000, 0.0000) 13 O 4.441612 1.542476 24.731861 ( 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 3.195762 3.123691 20.174914 ( 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 -0.008369 3.050031 23.439755 ( 0.0000, 0.0000, 0.0000) 23 O 3.196205 3.108862 22.782369 ( 0.0000, 0.0000, 0.0000) 24 O 1.234511 4.674436 21.440207 ( 0.0000, 0.0000, 0.0000) 25 O 5.156370 4.674831 21.435139 ( 0.0000, 0.0000, 0.0000) 26 O 4.429761 4.680280 24.733788 ( 0.0000, 0.0000, 0.0000) 27 O 1.953952 4.683587 24.724429 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195093 6.223447 20.179137 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007535 6.357597 23.279397 ( 0.0000, 0.0000, 0.0000) 37 O 3.197008 6.224866 22.567242 ( 0.0000, 0.0000, 0.0000) 38 O 1.247881 7.810366 21.381186 ( 0.0000, 0.0000, 0.0000) 39 O 5.144165 7.810546 21.378279 ( 0.0000, 0.0000, 0.0000) 40 O -0.000943 6.197180 25.847545 ( 0.0000, 0.0000, 0.0000) 41 O 4.401459 7.710273 24.717283 ( 0.0000, 0.0000, 0.0000) 42 O 1.985946 7.709419 24.706139 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001497 0.032748 21.396945 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195908 1.567117 21.492540 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191727 -0.052717 24.929958 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006191 1.464125 24.593809 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002624 3.131544 21.449732 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195145 4.640549 21.463196 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190972 3.201788 24.919393 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002356 6.246918 21.407493 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196189 7.813354 21.457192 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005100 7.619294 24.710444 ( 0.0000, 0.0000, 0.0000) 68 O 3.177789 3.029921 26.605659 ( 0.0000, 0.0000, 0.0000) 69 O 3.180255 0.009134 26.627162 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193579 6.195445 24.549053 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004893 4.630700 24.601961 ( 0.0000, 0.0000, 1.1000) 72 O 1.942240 1.538872 24.722834 ( 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 15:10:48 -3.09 +inf -518.492550 2 1 -0.0159 iter: 2 15:11:48 -2.12 -2.00 -541.795329 4 1 -0.0070 iter: 3 15:12:47 -2.37 -1.42 -516.452940 3 1 -0.0223 iter: 4 15:13:48 -3.19 -2.97 -516.428535 2 1 -0.0273 iter: 5 15:14:48 -3.78 -3.07 -516.406956 2 1 -0.0270 iter: 6 15:15:47 -4.33 -3.41 -516.402457 2 1 -0.0413 iter: 7 15:16:47 -4.74 -3.32 -516.403141 2 1 -0.0114 iter: 8 15:17:47 -5.24 -3.57 -516.400172 2 1 -0.0060 iter: 9 15:18:47 -5.40 -3.65 -516.399911 2 1 -0.0088 iter: 10 15:19:47 -5.76 -3.86 -516.399495 2 1 -0.0020 iter: 11 15:20:47 -5.89 -3.91 -516.399913 2 1 +0.0012 iter: 12 15:21:47 -6.45 -3.89 -516.399479 2 1 -0.0001 iter: 13 15:22:47 -6.60 -4.04 -516.399617 2 1 +0.0046 Converged after 13 iterations. Dipole moment: (-54.074379, -39.255163, -0.245898) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002651) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000012) 1 O ( 0.000000, 0.000000, 0.000034) 2 O ( 0.000000, 0.000000, 0.000025) 3 O ( 0.000000, 0.000000, 0.000025) 4 O ( 0.000000, 0.000000, 0.000018) 5 O ( 0.000000, 0.000000, -0.000006) 6 O ( 0.000000, 0.000000, 0.000004) 7 O ( 0.000000, 0.000000, 0.000004) 8 O ( 0.000000, 0.000000, 0.000065) 9 O ( 0.000000, 0.000000, 0.000028) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000069) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000013) 15 O ( 0.000000, 0.000000, 0.000038) 16 O ( 0.000000, 0.000000, 0.000022) 17 O ( 0.000000, 0.000000, 0.000022) 18 O ( 0.000000, 0.000000, 0.000018) 19 O ( 0.000000, 0.000000, 0.000013) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000009) 23 O ( 0.000000, 0.000000, -0.000017) 24 O ( 0.000000, 0.000000, 0.000008) 25 O ( 0.000000, 0.000000, 0.000008) 26 O ( 0.000000, 0.000000, -0.000017) 27 O ( 0.000000, 0.000000, -0.000017) 28 O ( 0.000000, 0.000000, 0.000021) 29 O ( 0.000000, 0.000000, 0.000039) 30 O ( 0.000000, 0.000000, 0.000022) 31 O ( 0.000000, 0.000000, 0.000022) 32 O ( 0.000000, 0.000000, 0.000015) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, -0.000178) 37 O ( 0.000000, 0.000000, 0.000030) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, -0.000312) 41 O ( 0.000000, 0.000000, 0.000055) 42 O ( 0.000000, 0.000000, 0.000055) 43 O ( 0.000000, 0.000000, 0.000038) 44 O ( 0.000000, 0.000000, 0.000031) 45 O ( 0.000000, 0.000000, 0.000079) 46 Ru ( 0.000000, 0.000000, 0.000288) 47 Ru ( 0.000000, 0.000000, -0.000062) 48 Ru ( 0.000000, 0.000000, 0.000089) 49 Ru ( 0.000000, 0.000000, 0.000063) 50 Ru ( 0.000000, 0.000000, -0.000024) 51 Ru ( 0.000000, 0.000000, -0.000025) 52 Ru ( 0.000000, 0.000000, 0.000030) 53 Ru ( 0.000000, 0.000000, 0.000503) 54 Ru ( 0.000000, 0.000000, 0.000311) 55 Ru ( 0.000000, 0.000000, 0.000297) 56 Ru ( 0.000000, 0.000000, 0.000060) 57 Ru ( 0.000000, 0.000000, -0.000042) 58 Ru ( 0.000000, 0.000000, -0.000054) 59 Ru ( 0.000000, 0.000000, 0.000274) 60 Ru ( 0.000000, 0.000000, 0.000260) 61 Ru ( 0.000000, 0.000000, 0.000248) 62 Ru ( 0.000000, 0.000000, 0.000325) 63 Ru ( 0.000000, 0.000000, 0.000010) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000240) 66 Ru ( 0.000000, 0.000000, 0.000152) 67 Ru ( 0.000000, 0.000000, -0.000447) 68 O ( 0.000000, 0.000000, 0.000096) 69 O ( 0.000000, 0.000000, -0.000073) 70 Ni ( 0.000000, 0.000000, 0.001332) 71 Ni ( 0.000000, 0.000000, -0.001909) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.285596 Potential: -537.002082 External: +0.000000 XC: -380.916451 Entropy (-ST): -0.450444 Local: +23.458542 -------------------------- Free energy: -516.624839 Extrapolated: -516.399617 Dipole-layer corrected work functions: 5.698964, 6.444998 eV Spin contamination: 0.004137 electrons Fermi level: -6.07198 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13597 0.26080 -6.13608 0.26093 0 338 -6.05302 0.13543 -6.05308 0.13554 0 339 -6.02850 0.09844 -6.02826 0.09811 0 340 -6.02601 0.09503 -6.02610 0.09514 1 337 -6.14848 0.27400 -6.14806 0.27359 1 338 -6.08048 0.18080 -6.08016 0.18027 1 339 -6.06265 0.15115 -6.06236 0.15068 1 340 -6.03805 0.11220 -6.03757 0.11148 No gap Forces in eV/Ang: 0 O -0.00036 0.01898 -0.29419 1 O 0.00058 0.02201 0.58139 2 O -0.45289 -0.00291 -0.68720 3 O 0.45287 -0.00280 -0.68676 4 O 0.00016 0.01339 0.00762 5 O -0.00072 0.09816 0.12143 6 O 0.01783 0.00660 -0.03391 7 O -0.01877 0.00607 -0.03713 8 O 0.00466 0.05359 -0.04489 9 O -0.00299 0.01214 -0.01342 10 O -0.01281 0.00897 0.00166 11 O 0.01497 0.01017 0.00373 12 O -0.00109 -0.10231 0.00611 13 O 0.03386 0.00474 0.00744 14 O -0.00005 -0.00052 -0.34683 15 O 0.00077 -0.03482 0.54300 16 O -0.44296 -0.00467 -0.68743 17 O 0.44304 -0.00447 -0.68738 18 O 0.00135 -0.01992 0.01584 19 O -0.00055 -0.07694 0.58335 20 O -0.01144 0.00948 -0.03542 21 O 0.00994 0.00889 -0.03936 22 O 0.00799 0.01797 0.01079 23 O 0.00265 -0.01018 -0.02091 24 O 0.00430 -0.00881 -0.00390 25 O 0.00430 -0.00740 0.01177 26 O 0.00134 0.00035 0.01793 27 O -0.00314 -0.00140 0.00965 28 O -0.00028 -0.02502 -0.34082 29 O 0.00141 -0.00042 0.63800 30 O -0.44688 0.00621 -0.67750 31 O 0.44701 0.00602 -0.67726 32 O -0.00028 -0.00632 0.02394 33 O 0.00174 0.04862 0.30581 34 O -0.02345 0.00684 -0.00811 35 O 0.02194 0.00812 -0.01234 36 O 0.00508 -0.02073 -0.08629 37 O -0.00296 -0.00520 0.03916 38 O -0.00732 -0.01153 -0.01803 39 O 0.00664 -0.01747 -0.01683 40 O -0.00767 -0.15400 -0.00646 41 O 0.03513 0.01894 0.01193 42 O -0.04215 -0.01418 0.02116 43 O 0.00016 0.02561 1.41042 44 O 0.00014 -0.01769 1.42221 45 O 0.00056 -0.01364 1.33881 46 Ru 0.00012 -0.00259 1.66544 47 Ru -0.00046 -0.01050 -2.38209 48 Ru -0.00198 0.03889 0.30250 49 Ru 0.00158 0.07947 -0.32279 50 Ru 0.00059 0.02931 0.02524 51 Ru -0.00070 0.00396 -0.01635 52 Ru -0.00474 0.09085 0.20125 53 Ru 0.00409 -0.08641 0.05165 54 Ru 0.00016 0.00071 1.70147 55 Ru -0.00121 0.11820 -2.34747 56 Ru -0.00222 0.03999 0.32480 57 Ru 0.00160 -0.03135 -0.39718 58 Ru 0.00345 0.00716 0.00669 59 Ru 0.00397 -0.00412 0.00683 60 Ru -0.01086 -0.04935 0.05389 61 Ru -0.00005 0.00676 1.67674 62 Ru -0.00125 -0.10520 -2.34439 63 Ru -0.00443 -0.01504 0.34826 64 Ru 0.00208 -0.03179 -0.44909 65 Ru 0.00305 0.03983 0.04213 66 Ru -0.00046 -0.01350 0.02017 67 Ru 0.00907 0.15783 -0.04191 68 O -0.00637 0.01960 -0.03206 69 O 0.01719 -0.01193 -0.17342 70 Ni 0.00614 0.01542 0.01004 71 Ni -0.00548 -0.05023 -0.01462 72 O -0.03846 0.00449 0.01829 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196290 0.017173 20.174964 ( 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 -0.003805 -0.031653 23.342806 ( 0.0000, 0.0000, 0.0000) 9 O 3.197965 -0.002994 22.761909 ( 0.0000, 0.0000, 0.0000) 10 O 1.245601 1.577402 21.429180 ( 0.0000, 0.0000, 0.0000) 11 O 5.146513 1.577085 21.427606 ( 0.0000, 0.0000, 0.0000) 12 O -0.007832 -0.090803 25.706764 ( 0.0000, 0.0000, 0.0000) 13 O 4.442513 1.542829 24.732032 ( 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 3.195795 3.123216 20.174978 ( 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 -0.008079 3.050071 23.440954 ( 0.0000, 0.0000, 0.0000) 23 O 3.196250 3.108742 22.782960 ( 0.0000, 0.0000, 0.0000) 24 O 1.234465 4.674368 21.440383 ( 0.0000, 0.0000, 0.0000) 25 O 5.156746 4.674863 21.435731 ( 0.0000, 0.0000, 0.0000) 26 O 4.429997 4.679882 24.734022 ( 0.0000, 0.0000, 0.0000) 27 O 1.953354 4.683454 24.724434 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195050 6.223333 20.179564 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007322 6.357519 23.278125 ( 0.0000, 0.0000, 0.0000) 37 O 3.196848 6.224358 22.568335 ( 0.0000, 0.0000, 0.0000) 38 O 1.248085 7.810541 21.380678 ( 0.0000, 0.0000, 0.0000) 39 O 5.143928 7.810581 21.377900 ( 0.0000, 0.0000, 0.0000) 40 O -0.001055 6.193940 25.845918 ( 0.0000, 0.0000, 0.0000) 41 O 4.402013 7.711115 24.717846 ( 0.0000, 0.0000, 0.0000) 42 O 1.985699 7.709100 24.707470 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001483 0.032794 21.397011 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195907 1.567032 21.492810 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191845 -0.053401 24.930438 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006233 1.462987 24.593510 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002578 3.131471 21.450320 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195163 4.640228 21.463637 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190786 3.201520 24.919320 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002330 6.247091 21.407436 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196168 7.812973 21.457321 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004915 7.618541 24.710660 ( 0.0000, 0.0000, 0.0000) 68 O 3.177561 3.030983 26.605362 ( 0.0000, 0.0000, 0.0000) 69 O 3.180720 0.008259 26.625706 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193624 6.194865 24.550054 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004987 4.630350 24.603191 ( 0.0000, 0.0000, 1.1000) 72 O 1.941127 1.538927 24.723265 ( 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 15:25:27 -3.42 +inf -517.550249 3 1 +0.0062 iter: 2 15:26:27 -2.20 -2.05 -534.249591 3 1 +0.0016 iter: 3 15:27:27 -2.45 -1.53 -516.554192 4 1 +0.0063 iter: 4 15:28:27 -3.24 -2.55 -516.450697 3 1 +0.0079 iter: 5 15:29:27 -3.42 -2.85 -516.406470 3 1 +0.0106 iter: 6 15:30:27 -4.47 -3.18 -516.404423 2 1 +0.0103 iter: 7 15:31:27 -4.56 -3.49 -516.400804 2 1 +0.0161 iter: 8 15:32:27 -5.21 -3.51 -516.400168 2 1 +0.0044 iter: 9 15:33:27 -5.56 -3.92 -516.399663 2 1 +0.0024 iter: 10 15:34:27 -5.91 -4.01 -516.399784 2 1 +0.0053 iter: 11 15:35:27 -6.33 -4.02 -516.399472 2 1 -0.0002 Converged after 11 iterations. Dipole moment: (-54.099136, -38.930100, -0.244122) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000202) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000018) 1 O ( 0.000000, 0.000000, -0.000015) 2 O ( 0.000000, 0.000000, 0.000036) 3 O ( 0.000000, 0.000000, 0.000036) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000013) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, 0.000077) 9 O ( 0.000000, 0.000000, 0.000040) 10 O ( 0.000000, 0.000000, -0.000007) 11 O ( 0.000000, 0.000000, -0.000007) 12 O ( 0.000000, 0.000000, 0.000073) 13 O ( 0.000000, 0.000000, -0.000008) 14 O ( 0.000000, 0.000000, 0.000025) 15 O ( 0.000000, 0.000000, -0.000008) 16 O ( 0.000000, 0.000000, 0.000037) 17 O ( 0.000000, 0.000000, 0.000037) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000002) 21 O ( 0.000000, 0.000000, -0.000002) 22 O ( 0.000000, 0.000000, 0.000014) 23 O ( 0.000000, 0.000000, -0.000023) 24 O ( 0.000000, 0.000000, 0.000005) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, 0.000012) 27 O ( 0.000000, 0.000000, 0.000011) 28 O ( 0.000000, 0.000000, 0.000032) 29 O ( 0.000000, 0.000000, -0.000026) 30 O ( 0.000000, 0.000000, 0.000034) 31 O ( 0.000000, 0.000000, 0.000034) 32 O ( 0.000000, 0.000000, 0.000006) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000191) 37 O ( 0.000000, 0.000000, 0.000063) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, -0.000482) 41 O ( 0.000000, 0.000000, 0.000046) 42 O ( 0.000000, 0.000000, 0.000046) 43 O ( 0.000000, 0.000000, -0.000116) 44 O ( 0.000000, 0.000000, -0.000152) 45 O ( 0.000000, 0.000000, 0.000005) 46 Ru ( 0.000000, 0.000000, 0.000466) 47 Ru ( 0.000000, 0.000000, -0.001103) 48 Ru ( 0.000000, 0.000000, 0.000039) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000048) 51 Ru ( 0.000000, 0.000000, -0.000027) 52 Ru ( 0.000000, 0.000000, -0.000039) 53 Ru ( 0.000000, 0.000000, 0.000411) 54 Ru ( 0.000000, 0.000000, 0.000574) 55 Ru ( 0.000000, 0.000000, -0.000103) 56 Ru ( 0.000000, 0.000000, 0.000016) 57 Ru ( 0.000000, 0.000000, -0.000062) 58 Ru ( 0.000000, 0.000000, -0.000069) 59 Ru ( 0.000000, 0.000000, 0.000243) 60 Ru ( 0.000000, 0.000000, 0.000272) 61 Ru ( 0.000000, 0.000000, 0.000433) 62 Ru ( 0.000000, 0.000000, 0.000123) 63 Ru ( 0.000000, 0.000000, -0.000026) 64 Ru ( 0.000000, 0.000000, -0.000058) 65 Ru ( 0.000000, 0.000000, 0.000163) 66 Ru ( 0.000000, 0.000000, 0.000128) 67 Ru ( 0.000000, 0.000000, -0.000826) 68 O ( 0.000000, 0.000000, 0.000094) 69 O ( 0.000000, 0.000000, -0.000111) 70 Ni ( 0.000000, 0.000000, 0.001751) 71 Ni ( 0.000000, 0.000000, -0.001960) 72 O ( 0.000000, 0.000000, -0.000008) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.741455 Potential: -536.482525 External: +0.000000 XC: -380.888429 Entropy (-ST): -0.451235 Local: +23.455645 -------------------------- Free energy: -516.625090 Extrapolated: -516.399472 Dipole-layer corrected work functions: 5.699297, 6.439943 eV Spin contamination: 0.006357 electrons Fermi level: -6.06962 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13313 0.26026 -6.13337 0.26053 0 338 -6.05013 0.13458 -6.05033 0.13491 0 339 -6.02648 0.09892 -6.02655 0.09902 0 340 -6.02401 0.09552 -6.02423 0.09582 1 337 -6.14553 0.27343 -6.14573 0.27362 1 338 -6.07809 0.18076 -6.07777 0.18022 1 339 -6.06023 0.15106 -6.05999 0.15067 1 340 -6.03558 0.11204 -6.03550 0.11191 No gap Forces in eV/Ang: 0 O -0.00041 0.01975 -0.31000 1 O 0.00059 0.02264 0.57127 2 O -0.46106 -0.00296 -0.69011 3 O 0.46106 -0.00283 -0.68965 4 O 0.00058 0.01624 0.01161 5 O -0.00096 0.09895 0.11390 6 O 0.02046 0.00660 -0.03903 7 O -0.02136 0.00602 -0.04227 8 O 0.00269 0.03023 -0.03156 9 O -0.00416 0.01000 -0.04210 10 O -0.02365 0.00646 -0.00450 11 O 0.02665 0.00776 -0.00309 12 O 0.00772 -0.10112 -0.00452 13 O 0.01583 -0.02270 0.01800 14 O -0.00009 -0.00077 -0.36183 15 O 0.00077 -0.03527 0.53286 16 O -0.45125 -0.00464 -0.68990 17 O 0.45132 -0.00444 -0.68984 18 O 0.00148 -0.02323 0.02375 19 O -0.00083 -0.07517 0.57845 20 O -0.00926 0.00961 -0.03922 21 O 0.00785 0.00896 -0.04322 22 O 0.01009 0.02840 -0.00188 23 O 0.00347 -0.01406 -0.03544 24 O 0.00901 -0.02187 -0.01054 25 O -0.00209 -0.02149 0.00735 26 O -0.00161 0.00990 0.00906 27 O 0.00722 -0.00100 0.00198 28 O -0.00034 -0.02481 -0.35508 29 O 0.00141 -0.00048 0.62874 30 O -0.45523 0.00631 -0.67984 31 O 0.45537 0.00612 -0.67959 32 O 0.00058 -0.01153 0.02740 33 O 0.00156 0.04908 0.28613 34 O -0.02107 0.00621 -0.01184 35 O 0.01956 0.00753 -0.01612 36 O 0.00562 -0.02912 -0.08864 37 O -0.00332 0.00391 0.03253 38 O -0.01631 -0.02746 -0.02399 39 O 0.01504 -0.03408 -0.02337 40 O -0.01022 -0.20364 0.01092 41 O 0.04024 -0.03953 0.00130 42 O -0.05901 -0.05567 0.00776 43 O 0.00016 0.02576 1.43285 44 O 0.00015 -0.01767 1.44477 45 O 0.00054 -0.01359 1.36034 46 Ru 0.00011 -0.00280 1.66502 47 Ru -0.00048 -0.01070 -2.39480 48 Ru -0.00210 0.03988 0.29881 49 Ru 0.00159 0.08055 -0.33823 50 Ru 0.00128 0.03382 0.01294 51 Ru -0.00072 -0.00031 -0.01636 52 Ru -0.00197 0.07692 0.11530 53 Ru 0.00252 -0.05856 0.03373 54 Ru 0.00014 0.00071 1.69977 55 Ru -0.00114 0.11818 -2.35993 56 Ru -0.00226 0.03855 0.32018 57 Ru 0.00159 -0.03105 -0.41287 58 Ru 0.00473 0.00468 0.00740 59 Ru 0.00354 -0.00032 -0.00093 60 Ru -0.00888 -0.04492 0.01543 61 Ru -0.00008 0.00669 1.67614 62 Ru -0.00120 -0.10524 -2.35674 63 Ru -0.00447 -0.01501 0.34197 64 Ru 0.00213 -0.03159 -0.46673 65 Ru 0.00330 0.02490 0.03191 66 Ru -0.00069 -0.00486 0.01366 67 Ru 0.00689 0.14397 -0.07936 68 O -0.00420 0.02408 -0.02538 69 O 0.02327 -0.01688 -0.15571 70 Ni 0.00629 0.03157 0.01694 71 Ni -0.00602 -0.08321 0.00408 72 O -0.02147 -0.01535 0.03358 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ni O Ru O O O 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 3.196018 0.019013 20.174997 ( 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 0.000002 -0.024951 23.331404 ( 0.0000, 0.0000, 0.0000) 9 O 3.198063 -0.004423 22.766140 ( 0.0000, 0.0000, 0.0000) 10 O 1.245592 1.577768 21.433725 ( 0.0000, 0.0000, 0.0000) 11 O 5.146676 1.577699 21.433406 ( 0.0000, 0.0000, 0.0000) 12 O -0.011962 -0.126768 25.707752 ( 0.0000, 0.0000, 0.0000) 13 O 4.451687 1.545971 24.734343 ( 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 3.196148 3.117969 20.175850 ( 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 -0.004869 3.050712 23.453138 ( 0.0000, 0.0000, 0.0000) 23 O 3.196746 3.107280 22.788668 ( 0.0000, 0.0000, 0.0000) 24 O 1.234081 4.673353 21.442017 ( 0.0000, 0.0000, 0.0000) 25 O 5.160628 4.674880 21.441899 ( 0.0000, 0.0000, 0.0000) 26 O 4.432325 4.676238 24.736024 ( 0.0000, 0.0000, 0.0000) 27 O 1.947385 4.682315 24.724068 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194611 6.221983 20.184184 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005024 6.356867 23.264465 ( 0.0000, 0.0000, 0.0000) 37 O 3.195120 6.219227 22.579859 ( 0.0000, 0.0000, 0.0000) 38 O 1.249976 7.812004 21.375012 ( 0.0000, 0.0000, 0.0000) 39 O 5.141640 7.810504 21.373578 ( 0.0000, 0.0000, 0.0000) 40 O -0.002395 6.157782 25.828866 ( 0.0000, 0.0000, 0.0000) 41 O 4.408153 7.719011 24.723608 ( 0.0000, 0.0000, 0.0000) 42 O 1.982339 7.704905 24.721255 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001288 0.033760 21.397922 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195862 1.565872 21.495517 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193196 -0.061005 24.932595 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006700 1.451296 24.589993 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002016 3.130544 21.456247 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195292 4.637160 21.467761 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188914 3.199644 24.917051 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002048 6.248973 21.406179 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195903 7.808949 21.458487 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003059 7.611865 24.710894 ( 0.0000, 0.0000, 0.0000) 68 O 3.175218 3.042562 26.602424 ( 0.0000, 0.0000, 0.0000) 69 O 3.185929 -0.001245 26.610552 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194071 6.189719 24.561486 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.006011 4.624973 24.617263 ( 0.0000, 0.0000, 1.1000) 72 O 1.929653 1.539180 24.728494 ( 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 15:38:07 -1.90 +inf -517.630076 4 1 -0.0041 iter: 2 15:39:07 -2.08 -2.11 -533.849715 3 1 +0.0012 iter: 3 15:40:07 -2.37 -1.48 -516.519287 4 1 -0.0010 iter: 4 15:41:06 -3.06 -2.63 -516.518865 3 1 -0.0017 iter: 5 15:42:06 -3.84 -2.61 -516.434597 3 1 -0.0013 iter: 6 15:43:06 -3.79 -2.82 -516.420724 3 1 -0.0004 iter: 7 15:44:07 -4.02 -2.75 -516.429308 3 1 -0.0017 iter: 8 15:45:06 -4.35 -2.79 -516.383794 3 1 +0.0001 iter: 9 15:46:07 -4.82 -3.08 -516.380545 2 1 -0.0010 iter: 10 15:47:07 -4.85 -3.21 -516.378353 2 1 +0.0051 iter: 11 15:48:07 -4.73 -3.30 -516.379916 2 1 -0.0018 iter: 12 15:49:07 -5.23 -3.22 -516.377288 2 1 +0.0054 iter: 13 15:50:07 -4.85 -3.22 -516.377000 2 1 -0.0119 iter: 14 15:51:07 -4.70 -3.34 -516.376876 2 1 -0.0119 iter: 15 15:52:07 -4.77 -3.35 -516.375989 2 1 -0.0149 iter: 16 15:53:07 -4.89 -3.47 -516.375809 2 1 -0.0199 iter: 17 15:54:07 -5.26 -3.29 -516.374028 2 1 -0.0171 iter: 18 15:55:07 -5.90 -3.80 -516.373501 2 1 -0.0213 iter: 19 15:56:07 -5.84 -3.87 -516.373372 2 1 -0.0046 iter: 20 15:57:07 -6.14 -3.98 -516.373455 2 1 -0.0020 iter: 21 15:58:07 -6.89 -4.01 -516.373350 1 1 -0.0072 Converged after 21 iterations. Dipole moment: (-54.385633, -35.602173, -0.232761) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.005881) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000018) 1 O ( 0.000000, 0.000000, 0.000017) 2 O ( 0.000000, 0.000000, 0.000011) 3 O ( 0.000000, 0.000000, 0.000011) 4 O ( 0.000000, 0.000000, -0.000029) 5 O ( 0.000000, 0.000000, -0.000026) 6 O ( 0.000000, 0.000000, 0.000009) 7 O ( 0.000000, 0.000000, 0.000009) 8 O ( 0.000000, 0.000000, 0.000031) 9 O ( 0.000000, 0.000000, 0.000023) 10 O ( 0.000000, 0.000000, -0.000022) 11 O ( 0.000000, 0.000000, -0.000022) 12 O ( 0.000000, 0.000000, 0.000135) 13 O ( 0.000000, 0.000000, 0.000021) 14 O ( 0.000000, 0.000000, 0.000026) 15 O ( 0.000000, 0.000000, 0.000028) 16 O ( 0.000000, 0.000000, 0.000006) 17 O ( 0.000000, 0.000000, 0.000006) 18 O ( 0.000000, 0.000000, -0.000040) 19 O ( 0.000000, 0.000000, 0.000009) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000021) 23 O ( 0.000000, 0.000000, -0.000054) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000129) 27 O ( 0.000000, 0.000000, -0.000121) 28 O ( 0.000000, 0.000000, 0.000025) 29 O ( 0.000000, 0.000000, 0.000022) 30 O ( 0.000000, 0.000000, 0.000012) 31 O ( 0.000000, 0.000000, 0.000012) 32 O ( 0.000000, 0.000000, -0.000022) 33 O ( 0.000000, 0.000000, -0.000009) 34 O ( 0.000000, 0.000000, 0.000004) 35 O ( 0.000000, 0.000000, 0.000004) 36 O ( 0.000000, 0.000000, -0.000208) 37 O ( 0.000000, 0.000000, 0.000079) 38 O ( 0.000000, 0.000000, -0.000009) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000973) 41 O ( 0.000000, 0.000000, -0.000063) 42 O ( 0.000000, 0.000000, -0.000065) 43 O ( 0.000000, 0.000000, 0.000043) 44 O ( 0.000000, 0.000000, 0.000059) 45 O ( 0.000000, 0.000000, 0.000052) 46 Ru ( 0.000000, 0.000000, 0.000127) 47 Ru ( 0.000000, 0.000000, 0.000423) 48 Ru ( 0.000000, 0.000000, 0.000184) 49 Ru ( 0.000000, 0.000000, 0.000095) 50 Ru ( 0.000000, 0.000000, -0.000352) 51 Ru ( 0.000000, 0.000000, -0.000484) 52 Ru ( 0.000000, 0.000000, -0.000312) 53 Ru ( 0.000000, 0.000000, 0.000465) 54 Ru ( 0.000000, 0.000000, 0.000117) 55 Ru ( 0.000000, 0.000000, 0.000070) 56 Ru ( 0.000000, 0.000000, 0.000185) 57 Ru ( 0.000000, 0.000000, -0.000163) 58 Ru ( 0.000000, 0.000000, -0.000076) 59 Ru ( 0.000000, 0.000000, -0.000343) 60 Ru ( 0.000000, 0.000000, 0.000054) 61 Ru ( 0.000000, 0.000000, 0.000156) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000041) 65 Ru ( 0.000000, 0.000000, 0.000124) 66 Ru ( 0.000000, 0.000000, -0.000428) 67 Ru ( 0.000000, 0.000000, -0.000853) 68 O ( 0.000000, 0.000000, 0.000134) 69 O ( 0.000000, 0.000000, -0.000179) 70 Ni ( 0.000000, 0.000000, -0.000913) 71 Ni ( 0.000000, 0.000000, -0.002376) 72 O ( 0.000000, 0.000000, 0.000020) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.307439 Potential: -537.668791 External: +0.000000 XC: -381.215491 Entropy (-ST): -0.451668 Local: +23.429327 -------------------------- Free energy: -516.599184 Extrapolated: -516.373350 Dipole-layer corrected work functions: 5.698427, 6.404603 eV Spin contamination: 0.004546 electrons Fermi level: -6.05151 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10957 0.25384 -6.11026 0.25468 0 338 -6.02654 0.12589 -6.02690 0.12645 0 339 -6.01130 0.10304 -6.01116 0.10284 0 340 -6.00716 0.09724 -6.00749 0.09769 1 337 -6.12728 0.27328 -6.12711 0.27311 1 338 -6.06157 0.18337 -6.06207 0.18420 1 339 -6.04254 0.15176 -6.04278 0.15214 1 340 -6.01541 0.10898 -6.01568 0.10937 No gap Forces in eV/Ang: 0 O -0.00003 0.02172 -0.30484 1 O 0.00074 0.02259 0.57317 2 O -0.45682 -0.00281 -0.68870 3 O 0.45700 -0.00263 -0.68833 4 O 0.00797 -0.02732 0.05702 5 O -0.00562 0.11400 0.10977 6 O 0.02758 0.00570 -0.04750 7 O -0.02825 0.00548 -0.05113 8 O -0.01669 -0.18346 0.19562 9 O -0.01578 -0.00038 -0.05387 10 O -0.01953 0.02578 -0.03592 11 O 0.02073 0.02480 -0.04059 12 O 0.04305 0.34722 0.03576 13 O -0.17954 -0.16186 0.06768 14 O -0.00002 -0.00197 -0.35845 15 O 0.00052 -0.03539 0.53273 16 O -0.44805 -0.00390 -0.68860 17 O 0.44805 -0.00378 -0.68856 18 O 0.00504 0.04512 0.04259 19 O -0.00485 -0.07225 0.63994 20 O -0.01111 0.00852 -0.02803 21 O 0.01030 0.00688 -0.03481 22 O -0.00531 0.01753 -0.08696 23 O -0.00488 -0.03906 -0.10356 24 O 0.03712 -0.03317 -0.03494 25 O -0.09711 -0.05272 -0.04320 26 O -0.11307 -0.00165 -0.02436 27 O 0.17971 -0.06314 -0.00364 28 O -0.00052 -0.02442 -0.34452 29 O 0.00113 0.00085 0.63288 30 O -0.45123 0.00605 -0.67901 31 O 0.45152 0.00588 -0.67861 32 O 0.01539 -0.05718 -0.00057 33 O -0.00056 0.05113 0.25657 34 O -0.02258 0.00420 -0.00536 35 O 0.02078 0.00583 -0.01104 36 O -0.00371 0.14560 0.17060 37 O 0.01424 0.06233 -0.07816 38 O -0.03488 -0.04081 0.01031 39 O 0.04137 -0.02034 0.00609 40 O -0.02899 0.14862 0.11873 41 O -0.10334 -0.31669 -0.11036 42 O 0.08312 -0.10812 -0.06950 43 O 0.00012 0.02553 1.42351 44 O 0.00047 -0.01453 1.43544 45 O -0.00031 -0.01380 1.34574 46 Ru 0.00012 -0.00285 1.68343 47 Ru -0.00088 -0.01159 -2.39161 48 Ru -0.00233 0.04124 0.31126 49 Ru 0.00121 0.07838 -0.32748 50 Ru -0.00902 0.01554 -0.12877 51 Ru 0.00401 -0.01508 -0.01957 52 Ru -0.04698 0.20504 -0.65586 53 Ru -0.00425 -0.01845 0.15779 54 Ru 0.00010 -0.00025 1.72109 55 Ru -0.00054 0.11811 -2.35750 56 Ru -0.00201 0.03374 0.33670 57 Ru 0.00092 -0.03398 -0.40351 58 Ru 0.01214 0.02141 0.01830 59 Ru 0.02973 0.02034 -0.00088 60 Ru -0.02030 0.01499 -0.06858 61 Ru 0.00001 0.00642 1.69375 62 Ru -0.00087 -0.10648 -2.35418 63 Ru -0.00372 -0.02098 0.37845 64 Ru 0.00252 -0.03291 -0.48042 65 Ru 0.01689 -0.05092 -0.07169 66 Ru 0.00027 0.02000 0.10074 67 Ru 0.00025 -0.24348 -0.26943 68 O 0.02454 -0.08540 0.09861 69 O 0.01174 0.08464 0.69255 70 Ni 0.02912 0.12049 -0.04965 71 Ni -0.01568 -0.18330 -0.15030 72 O 0.18820 -0.12589 0.11044 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ni O Ru O O O 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 3.196259 0.017687 20.175283 ( 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 -0.002905 -0.029749 23.340109 ( 0.0000, 0.0000, 0.0000) 9 O 3.197891 -0.003110 22.762790 ( 0.0000, 0.0000, 0.0000) 10 O 1.245384 1.577754 21.430151 ( 0.0000, 0.0000, 0.0000) 11 O 5.146802 1.577521 21.428883 ( 0.0000, 0.0000, 0.0000) 12 O -0.008682 -0.099504 25.707370 ( 0.0000, 0.0000, 0.0000) 13 O 4.444613 1.543208 24.733023 ( 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 3.195919 3.121873 20.175541 ( 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 -0.007236 3.050193 23.443599 ( 0.0000, 0.0000, 0.0000) 23 O 3.196387 3.108143 22.783723 ( 0.0000, 0.0000, 0.0000) 24 O 1.234580 4.673931 21.440601 ( 0.0000, 0.0000, 0.0000) 25 O 5.157410 4.674634 21.437208 ( 0.0000, 0.0000, 0.0000) 26 O 4.430060 4.678921 24.734645 ( 0.0000, 0.0000, 0.0000) 27 O 1.952597 4.682879 24.724451 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194999 6.222793 20.181056 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006725 6.357670 23.274363 ( 0.0000, 0.0000, 0.0000) 37 O 3.196460 6.223182 22.571354 ( 0.0000, 0.0000, 0.0000) 38 O 1.248297 7.810694 21.379167 ( 0.0000, 0.0000, 0.0000) 39 O 5.143638 7.810330 21.376699 ( 0.0000, 0.0000, 0.0000) 40 O -0.001573 6.184053 25.841805 ( 0.0000, 0.0000, 0.0000) 41 O 4.403606 7.712761 24.719062 ( 0.0000, 0.0000, 0.0000) 42 O 1.984612 7.708106 24.710731 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001466 0.033435 21.397237 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195918 1.566801 21.493052 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192004 -0.053278 24.931131 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006278 1.459219 24.593874 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002367 3.131469 21.451878 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195344 4.639472 21.464779 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190161 3.200332 24.919173 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002178 6.247799 21.407561 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196114 7.811989 21.458258 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004351 7.618073 24.709476 ( 0.0000, 0.0000, 0.0000) 68 O 3.176989 3.033504 26.604709 ( 0.0000, 0.0000, 0.0000) 69 O 3.182193 0.006389 26.622479 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193878 6.194288 24.552767 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005335 4.627808 24.605685 ( 0.0000, 0.0000, 1.1000) 72 O 1.938463 1.538721 24.725253 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:00:46 -2.12 +inf -516.523890 3 1 -0.0086 iter: 2 16:01:46 -2.98 -2.57 -516.690606 4 1 -0.0080 iter: 3 16:02:46 -3.41 -2.35 -516.519936 3 1 -0.0089 iter: 4 16:03:46 -3.96 -2.61 -516.415006 3 1 -0.0115 iter: 5 16:04:46 -4.54 -3.02 -516.407914 2 1 -0.0131 iter: 6 16:05:46 -4.63 -3.22 -516.405459 2 1 -0.0084 iter: 7 16:06:46 -5.05 -3.22 -516.403282 2 1 -0.0118 iter: 8 16:07:45 -5.24 -3.22 -516.404768 2 1 -0.0090 iter: 9 16:08:45 -5.46 -3.25 -516.401773 2 1 -0.0065 iter: 10 16:09:45 -5.21 -3.42 -516.402142 2 1 -0.0017 iter: 11 16:10:46 -4.88 -3.38 -516.400520 2 1 -0.0001 iter: 12 16:11:46 -4.94 -3.53 -516.400418 2 1 -0.0072 iter: 13 16:12:45 -5.02 -3.57 -516.400149 2 1 -0.0090 iter: 14 16:13:45 -5.29 -3.38 -516.399533 2 1 -0.0049 iter: 15 16:14:45 -5.36 -3.78 -516.399271 2 1 -0.0046 iter: 16 16:15:45 -5.40 -3.78 -516.399300 2 1 -0.0068 iter: 17 16:16:45 -5.91 -3.81 -516.399242 2 1 -0.0022 iter: 18 16:17:45 -5.80 -3.87 -516.399947 2 1 -0.0016 iter: 19 16:18:45 -6.16 -3.81 -516.399024 2 1 -0.0032 iter: 20 16:19:45 -6.42 -3.85 -516.399159 2 1 +0.0004 iter: 21 16:20:45 -6.50 -4.11 -516.399100 2 1 -0.0021 Converged after 21 iterations. Dipole moment: (-54.182208, -38.319119, -0.242383) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001163) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000027) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000014) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, -0.000032) 9 O ( 0.000000, 0.000000, -0.000025) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, 0.000063) 13 O ( 0.000000, 0.000000, 0.000030) 14 O ( 0.000000, 0.000000, -0.000008) 15 O ( 0.000000, 0.000000, -0.000024) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, -0.000025) 19 O ( 0.000000, 0.000000, -0.000005) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, -0.000049) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000004) 26 O ( 0.000000, 0.000000, -0.000010) 27 O ( 0.000000, 0.000000, -0.000011) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000033) 30 O ( 0.000000, 0.000000, 0.000004) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, -0.000009) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000055) 37 O ( 0.000000, 0.000000, 0.000033) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000308) 41 O ( 0.000000, 0.000000, 0.000035) 42 O ( 0.000000, 0.000000, 0.000034) 43 O ( 0.000000, 0.000000, -0.000116) 44 O ( 0.000000, 0.000000, -0.000145) 45 O ( 0.000000, 0.000000, -0.000087) 46 Ru ( 0.000000, 0.000000, 0.000073) 47 Ru ( 0.000000, 0.000000, -0.000602) 48 Ru ( 0.000000, 0.000000, 0.000088) 49 Ru ( 0.000000, 0.000000, -0.000016) 50 Ru ( 0.000000, 0.000000, -0.000023) 51 Ru ( 0.000000, 0.000000, -0.000401) 52 Ru ( 0.000000, 0.000000, -0.000044) 53 Ru ( 0.000000, 0.000000, 0.000261) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000477) 56 Ru ( 0.000000, 0.000000, 0.000127) 57 Ru ( 0.000000, 0.000000, -0.000056) 58 Ru ( 0.000000, 0.000000, -0.000058) 59 Ru ( 0.000000, 0.000000, -0.000428) 60 Ru ( 0.000000, 0.000000, 0.000105) 61 Ru ( 0.000000, 0.000000, 0.000075) 62 Ru ( 0.000000, 0.000000, -0.000348) 63 Ru ( 0.000000, 0.000000, 0.000045) 64 Ru ( 0.000000, 0.000000, -0.000023) 65 Ru ( 0.000000, 0.000000, -0.000059) 66 Ru ( 0.000000, 0.000000, -0.000155) 67 Ru ( 0.000000, 0.000000, 0.000754) 68 O ( 0.000000, 0.000000, 0.000103) 69 O ( 0.000000, 0.000000, -0.000009) 70 Ni ( 0.000000, 0.000000, 0.000331) 71 Ni ( 0.000000, 0.000000, -0.000250) 72 O ( 0.000000, 0.000000, 0.000031) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.081647 Potential: -536.749852 External: +0.000000 XC: -380.948647 Entropy (-ST): -0.451144 Local: +23.443324 -------------------------- Free energy: -516.624672 Extrapolated: -516.399100 Dipole-layer corrected work functions: 5.699018, 6.434386 eV Spin contamination: 0.003120 electrons Fermi level: -6.06670 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12988 0.25987 -6.12975 0.25973 0 338 -6.04644 0.13335 -6.04632 0.13316 0 339 -6.02384 0.09930 -6.02395 0.09946 0 340 -6.02145 0.09600 -6.02141 0.09595 1 337 -6.14178 0.27260 -6.14216 0.27298 1 338 -6.07544 0.18120 -6.07552 0.18133 1 339 -6.05716 0.15081 -6.05723 0.15093 1 340 -6.03192 0.11093 -6.03217 0.11130 No gap Forces in eV/Ang: 0 O -0.00031 0.02079 -0.29991 1 O 0.00057 0.02257 0.57797 2 O -0.45444 -0.00305 -0.68778 3 O 0.45448 -0.00286 -0.68735 4 O 0.00141 -0.00263 0.01293 5 O -0.00104 0.09965 0.11652 6 O 0.02069 0.00625 -0.03677 7 O -0.02155 0.00561 -0.03975 8 O -0.01256 -0.04937 0.05566 9 O -0.00454 0.00724 -0.05703 10 O -0.01784 0.00379 -0.01375 11 O 0.01921 0.00407 -0.01851 12 O 0.02944 0.07664 -0.02092 13 O -0.04936 -0.05065 0.02346 14 O -0.00018 -0.00090 -0.35071 15 O 0.00073 -0.03491 0.53817 16 O -0.44466 -0.00447 -0.68812 17 O 0.44469 -0.00431 -0.68801 18 O -0.00086 0.00208 0.01122 19 O -0.00084 -0.07198 0.59521 20 O -0.00910 0.00809 -0.03896 21 O 0.00778 0.00744 -0.04238 22 O 0.00396 0.01589 -0.04216 23 O 0.00090 -0.00955 -0.05424 24 O 0.00857 -0.00896 -0.00810 25 O -0.01915 -0.01646 -0.00440 26 O -0.01503 -0.00542 0.00949 27 O 0.03711 -0.02371 0.01476 28 O -0.00041 -0.02463 -0.34572 29 O 0.00135 -0.00029 0.63503 30 O -0.44868 0.00626 -0.67801 31 O 0.44885 0.00609 -0.67771 32 O 0.00316 -0.01646 -0.00128 33 O 0.00156 0.05235 0.28459 34 O -0.02124 0.00674 -0.00837 35 O 0.01967 0.00801 -0.01224 36 O 0.00110 0.01521 0.02653 37 O -0.00155 0.02188 -0.03692 38 O -0.01628 -0.02522 -0.00110 39 O 0.01725 -0.01997 -0.00653 40 O -0.00487 -0.00206 0.05104 41 O 0.00240 -0.07875 0.00442 42 O -0.01952 -0.01908 -0.00082 43 O 0.00013 0.02591 1.40711 44 O 0.00018 -0.01696 1.41902 45 O 0.00045 -0.01363 1.33301 46 Ru 0.00011 -0.00261 1.67878 47 Ru -0.00051 -0.01109 -2.39314 48 Ru -0.00241 0.04212 0.30490 49 Ru 0.00156 0.08146 -0.33374 50 Ru 0.00457 0.03389 0.00353 51 Ru -0.00027 -0.00980 -0.01436 52 Ru 0.02070 -0.01460 -0.01705 53 Ru 0.00118 0.02850 -0.01512 54 Ru 0.00009 0.00056 1.71455 55 Ru -0.00099 0.11797 -2.35894 56 Ru -0.00243 0.03233 0.32068 57 Ru 0.00180 -0.03517 -0.40933 58 Ru 0.00734 0.00855 0.01839 59 Ru -0.00188 0.01116 0.02217 60 Ru -0.00549 0.02850 -0.01378 61 Ru -0.00006 0.00666 1.68983 62 Ru -0.00108 -0.10525 -2.35551 63 Ru -0.00489 -0.01346 0.34285 64 Ru 0.00230 -0.03235 -0.46082 65 Ru 0.00348 -0.01079 0.01237 66 Ru -0.00227 -0.01298 -0.00291 67 Ru 0.00475 0.02071 -0.03536 68 O 0.00887 -0.03366 0.01965 69 O 0.02122 -0.00680 0.03961 70 Ni 0.00031 0.03633 0.00698 71 Ni -0.00281 -0.06077 0.00719 72 O 0.05018 -0.02127 0.03960 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196324 0.017359 20.175427 ( 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 -0.003810 -0.031152 23.342615 ( 0.0000, 0.0000, 0.0000) 9 O 3.197811 -0.002648 22.761215 ( 0.0000, 0.0000, 0.0000) 10 O 1.245085 1.577814 21.429098 ( 0.0000, 0.0000, 0.0000) 11 O 5.147099 1.577555 21.427518 ( 0.0000, 0.0000, 0.0000) 12 O -0.007487 -0.092199 25.706948 ( 0.0000, 0.0000, 0.0000) 13 O 4.442493 1.542239 24.732966 ( 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 3.195832 3.122772 20.175533 ( 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 -0.007757 3.050063 23.440577 ( 0.0000, 0.0000, 0.0000) 23 O 3.196325 3.108318 22.781789 ( 0.0000, 0.0000, 0.0000) 24 O 1.234753 4.674067 21.440203 ( 0.0000, 0.0000, 0.0000) 25 O 5.156553 4.674492 21.436063 ( 0.0000, 0.0000, 0.0000) 26 O 4.429443 4.679562 24.734485 ( 0.0000, 0.0000, 0.0000) 27 O 1.954121 4.682864 24.724784 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195108 6.222902 20.180264 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007126 6.357865 23.276852 ( 0.0000, 0.0000, 0.0000) 37 O 3.196737 6.224299 22.568807 ( 0.0000, 0.0000, 0.0000) 38 O 1.247677 7.810153 21.380209 ( 0.0000, 0.0000, 0.0000) 39 O 5.144330 7.810097 21.377391 ( 0.0000, 0.0000, 0.0000) 40 O -0.001364 6.190664 25.845268 ( 0.0000, 0.0000, 0.0000) 41 O 4.402905 7.711249 24.718322 ( 0.0000, 0.0000, 0.0000) 42 O 1.984489 7.709332 24.708202 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001417 0.033851 21.397697 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195923 1.566920 21.492178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192232 -0.052063 24.932088 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006127 1.461873 24.594243 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002373 3.131773 21.451014 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195237 4.640145 21.464448 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190461 3.201119 24.919577 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002209 6.247531 21.408364 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196133 7.812498 21.457969 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004592 7.620483 24.709365 ( 0.0000, 0.0000, 0.0000) 68 O 3.177514 3.030795 26.605436 ( 0.0000, 0.0000, 0.0000) 69 O 3.181551 0.008112 26.624439 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193726 6.195709 24.551014 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005152 4.628012 24.603292 ( 0.0000, 0.0000, 1.1000) 72 O 1.941025 1.538732 24.724863 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:23:26 -3.13 +inf -517.222036 3 1 -0.0017 iter: 2 16:24:26 -2.45 -2.17 -529.082200 3 1 -0.0005 iter: 3 16:25:26 -2.68 -1.53 -516.431388 3 1 -0.0030 iter: 4 16:26:26 -3.43 -2.98 -516.416213 2 1 -0.0034 iter: 5 16:27:26 -3.99 -3.23 -516.407657 2 1 -0.0043 iter: 6 16:28:26 -4.53 -3.40 -516.402582 2 1 -0.0002 iter: 7 16:29:25 -5.05 -3.37 -516.401863 2 1 +0.0003 iter: 8 16:30:25 -5.43 -3.62 -516.401254 2 1 +0.0005 iter: 9 16:31:25 -5.52 -3.62 -516.401223 2 1 +0.0006 iter: 10 16:32:25 -6.01 -3.81 -516.401032 2 1 +0.0006 iter: 11 16:33:25 -6.01 -3.84 -516.401556 2 1 +0.0008 iter: 12 16:34:25 -6.30 -3.80 -516.401135 2 1 +0.0011 iter: 13 16:35:25 -6.17 -3.93 -516.401436 2 1 +0.0005 iter: 14 16:36:25 -6.05 -3.86 -516.401183 2 1 +0.0005 iter: 15 16:37:24 -6.27 -3.97 -516.401240 1 1 +0.0007 iter: 16 16:38:25 -6.06 -3.98 -516.400662 2 1 +0.0005 iter: 17 16:39:24 -6.55 -4.14 -516.400822 2 1 +0.0008 Converged after 17 iterations. Dipole moment: (-54.160652, -39.029666, -0.244628) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000550) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, 0.000005) 2 O ( 0.000000, 0.000000, 0.000007) 3 O ( 0.000000, 0.000000, 0.000007) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, 0.000008) 16 O ( 0.000000, 0.000000, 0.000008) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000008) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000008) 31 O ( 0.000000, 0.000000, 0.000008) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000014) 37 O ( 0.000000, 0.000000, 0.000011) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000012) 41 O ( 0.000000, 0.000000, 0.000009) 42 O ( 0.000000, 0.000000, 0.000009) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000014) 45 O ( 0.000000, 0.000000, 0.000032) 46 Ru ( 0.000000, 0.000000, 0.000096) 47 Ru ( 0.000000, 0.000000, -0.000158) 48 Ru ( 0.000000, 0.000000, 0.000026) 49 Ru ( 0.000000, 0.000000, -0.000013) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000092) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000055) 54 Ru ( 0.000000, 0.000000, 0.000090) 55 Ru ( 0.000000, 0.000000, 0.000038) 56 Ru ( 0.000000, 0.000000, 0.000039) 57 Ru ( 0.000000, 0.000000, -0.000013) 58 Ru ( 0.000000, 0.000000, 0.000016) 59 Ru ( 0.000000, 0.000000, -0.000058) 60 Ru ( 0.000000, 0.000000, 0.000026) 61 Ru ( 0.000000, 0.000000, 0.000104) 62 Ru ( 0.000000, 0.000000, 0.000152) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000011) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000032) 68 O ( 0.000000, 0.000000, 0.000013) 69 O ( 0.000000, 0.000000, -0.000009) 70 Ni ( 0.000000, 0.000000, 0.000189) 71 Ni ( 0.000000, 0.000000, -0.000145) 72 O ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.082611 Potential: -536.784799 External: +0.000000 XC: -380.921532 Entropy (-ST): -0.450803 Local: +23.448299 -------------------------- Free energy: -516.626223 Extrapolated: -516.400822 Dipole-layer corrected work functions: 5.697285, 6.439465 eV Spin contamination: 0.000677 electrons Fermi level: -6.06838 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13237 0.26081 -6.13237 0.26081 0 338 -6.04891 0.13462 -6.04891 0.13462 0 339 -6.02489 0.09844 -6.02486 0.09839 0 340 -6.02252 0.09519 -6.02253 0.09520 1 337 -6.14436 0.27350 -6.14430 0.27344 1 338 -6.07676 0.18061 -6.07671 0.18053 1 339 -6.05885 0.15083 -6.05880 0.15076 1 340 -6.03417 0.11179 -6.03413 0.11172 No gap Forces in eV/Ang: 0 O -0.00018 0.02116 -0.29578 1 O 0.00054 0.02243 0.57641 2 O -0.45474 -0.00290 -0.68585 3 O 0.45475 -0.00275 -0.68545 4 O 0.00021 -0.00351 0.00642 5 O 0.00012 0.10080 0.12160 6 O 0.02022 0.00643 -0.03546 7 O -0.02125 0.00585 -0.03816 8 O -0.00751 -0.03216 0.02369 9 O -0.00246 0.00184 -0.04769 10 O -0.00875 0.00389 -0.00612 11 O 0.01240 0.00344 -0.00803 12 O 0.01792 0.05801 0.00457 13 O -0.02578 -0.03455 0.00720 14 O -0.00010 -0.00051 -0.34807 15 O 0.00074 -0.03504 0.53806 16 O -0.44467 -0.00461 -0.68602 17 O 0.44472 -0.00444 -0.68594 18 O -0.00100 -0.00151 0.00993 19 O 0.00011 -0.07181 0.59094 20 O -0.00853 0.00854 -0.03895 21 O 0.00697 0.00794 -0.04238 22 O 0.00121 0.01498 -0.02638 23 O -0.00001 -0.00918 -0.03240 24 O 0.00397 -0.00629 -0.00307 25 O -0.01062 -0.01079 -0.00011 26 O -0.00092 -0.00240 0.00302 27 O 0.01464 -0.01343 0.00416 28 O -0.00021 -0.02469 -0.34227 29 O 0.00132 -0.00061 0.63262 30 O -0.44879 0.00618 -0.67605 31 O 0.44889 0.00600 -0.67582 32 O 0.00103 -0.01535 -0.00015 33 O 0.00198 0.05096 0.29253 34 O -0.02177 0.00674 -0.00812 35 O 0.02014 0.00800 -0.01171 36 O 0.00217 -0.02348 0.02359 37 O -0.00144 0.01752 -0.00483 38 O -0.01063 -0.01397 -0.00148 39 O 0.01144 -0.01054 -0.00464 40 O -0.00288 -0.00638 0.04283 41 O -0.00095 -0.06001 0.00377 42 O -0.00697 -0.02769 -0.00311 43 O 0.00020 0.02555 1.41441 44 O 0.00016 -0.01731 1.42684 45 O 0.00050 -0.01342 1.34026 46 Ru 0.00012 -0.00242 1.67723 47 Ru -0.00050 -0.01037 -2.38562 48 Ru -0.00232 0.03977 0.30667 49 Ru 0.00165 0.07953 -0.32692 50 Ru -0.00175 -0.00197 -0.00975 51 Ru 0.00015 -0.00654 -0.00321 52 Ru -0.00366 0.02330 -0.01402 53 Ru -0.00039 -0.02220 0.03024 54 Ru 0.00012 0.00061 1.71387 55 Ru -0.00110 0.11741 -2.35236 56 Ru -0.00258 0.03708 0.32497 57 Ru 0.00188 -0.03197 -0.40142 58 Ru 0.00160 0.00665 0.00249 59 Ru 0.00365 -0.00266 -0.00541 60 Ru -0.00437 -0.01748 0.02970 61 Ru -0.00004 0.00664 1.68959 62 Ru -0.00115 -0.10488 -2.34928 63 Ru -0.00473 -0.01413 0.35095 64 Ru 0.00212 -0.03382 -0.45005 65 Ru 0.00158 0.00088 -0.00968 66 Ru -0.00070 -0.00204 0.00276 67 Ru 0.00320 -0.01054 -0.03211 68 O 0.00319 -0.00559 -0.01413 69 O 0.01432 -0.00873 0.02437 70 Ni 0.00369 0.02467 0.01602 71 Ni -0.00363 -0.04866 0.01651 72 O 0.03414 -0.01612 0.01427 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196396 0.016887 20.175567 ( 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 -0.005080 -0.033080 23.345731 ( 0.0000, 0.0000, 0.0000) 9 O 3.197697 -0.002042 22.758568 ( 0.0000, 0.0000, 0.0000) 10 O 1.244711 1.577980 21.427681 ( 0.0000, 0.0000, 0.0000) 11 O 5.147557 1.577671 21.425690 ( 0.0000, 0.0000, 0.0000) 12 O -0.005758 -0.081778 25.707031 ( 0.0000, 0.0000, 0.0000) 13 O 4.439714 1.540729 24.732748 ( 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 3.195699 3.123895 20.175592 ( 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 -0.008491 3.050007 23.436303 ( 0.0000, 0.0000, 0.0000) 23 O 3.196232 3.108433 22.779042 ( 0.0000, 0.0000, 0.0000) 24 O 1.234976 4.674240 21.439663 ( 0.0000, 0.0000, 0.0000) 25 O 5.155396 4.674275 21.434550 ( 0.0000, 0.0000, 0.0000) 26 O 4.428795 4.680341 24.734225 ( 0.0000, 0.0000, 0.0000) 27 O 1.956047 4.682727 24.725119 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195240 6.222885 20.179207 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007628 6.357207 23.280603 ( 0.0000, 0.0000, 0.0000) 37 O 3.197099 6.226001 22.565751 ( 0.0000, 0.0000, 0.0000) 38 O 1.246782 7.809424 21.381584 ( 0.0000, 0.0000, 0.0000) 39 O 5.145335 7.809801 21.378277 ( 0.0000, 0.0000, 0.0000) 40 O -0.001089 6.199634 25.850236 ( 0.0000, 0.0000, 0.0000) 41 O 4.401889 7.709030 24.717440 ( 0.0000, 0.0000, 0.0000) 42 O 1.984409 7.710771 24.704736 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001459 0.033880 21.398012 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195936 1.567044 21.491074 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192146 -0.049623 24.933282 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005938 1.464442 24.595788 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002442 3.132259 21.449610 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195212 4.640864 21.463500 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190841 3.201209 24.921175 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002260 6.247337 21.409033 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196172 7.813312 21.457645 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004908 7.623266 24.708905 ( 0.0000, 0.0000, 0.0000) 68 O 3.178178 3.027389 26.605791 ( 0.0000, 0.0000, 0.0000) 69 O 3.180780 0.010353 26.627299 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193610 6.197801 24.548894 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004960 4.627865 24.600392 ( 0.0000, 0.0000, 1.1000) 72 O 1.944639 1.538644 24.724152 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:42:04 -2.97 +inf -516.639411 3 1 +0.0013 iter: 2 16:43:04 -2.81 -2.41 -520.208822 3 1 +0.0003 iter: 3 16:44:05 -3.03 -1.88 -516.420830 2 1 +0.0013 iter: 4 16:45:05 -3.76 -3.08 -516.406077 2 1 +0.0017 iter: 5 16:46:05 -4.26 -3.41 -516.403022 2 1 +0.0013 iter: 6 16:47:04 -4.91 -3.45 -516.403905 2 1 +0.0003 iter: 7 16:48:04 -5.05 -3.45 -516.400806 2 1 +0.0006 iter: 8 16:49:04 -5.65 -3.55 -516.400927 2 1 -0.0004 iter: 9 16:50:05 -5.66 -3.71 -516.400972 2 1 -0.0010 iter: 10 16:51:05 -6.08 -3.72 -516.400666 2 1 +0.0006 iter: 11 16:52:05 -5.84 -3.81 -516.401319 2 1 +0.0005 iter: 12 16:53:04 -5.86 -3.72 -516.400501 2 1 +0.0009 iter: 13 16:54:04 -5.93 -3.99 -516.400854 2 1 +0.0014 iter: 14 16:55:04 -6.07 -3.88 -516.400494 2 1 +0.0014 iter: 15 16:56:04 -6.32 -4.08 -516.400353 2 1 +0.0017 Converged after 15 iterations. Dipole moment: (-54.125098, -40.071124, -0.244222) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001184) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000005) 2 O ( 0.000000, 0.000000, 0.000012) 3 O ( 0.000000, 0.000000, 0.000012) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000008) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000011) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, 0.000005) 16 O ( 0.000000, 0.000000, 0.000012) 17 O ( 0.000000, 0.000000, 0.000012) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, -0.000008) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000008) 27 O ( 0.000000, 0.000000, 0.000007) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, 0.000013) 31 O ( 0.000000, 0.000000, 0.000013) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, -0.000008) 37 O ( 0.000000, 0.000000, 0.000015) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, 0.000015) 42 O ( 0.000000, 0.000000, 0.000016) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, 0.000009) 45 O ( 0.000000, 0.000000, -0.000007) 46 Ru ( 0.000000, 0.000000, 0.000146) 47 Ru ( 0.000000, 0.000000, 0.000044) 48 Ru ( 0.000000, 0.000000, 0.000024) 49 Ru ( 0.000000, 0.000000, -0.000011) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000067) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000065) 54 Ru ( 0.000000, 0.000000, 0.000114) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, 0.000027) 57 Ru ( 0.000000, 0.000000, -0.000016) 58 Ru ( 0.000000, 0.000000, 0.000015) 59 Ru ( 0.000000, 0.000000, -0.000036) 60 Ru ( 0.000000, 0.000000, 0.000037) 61 Ru ( 0.000000, 0.000000, 0.000193) 62 Ru ( 0.000000, 0.000000, -0.000040) 63 Ru ( 0.000000, 0.000000, 0.000026) 64 Ru ( 0.000000, 0.000000, -0.000016) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000015) 67 Ru ( 0.000000, 0.000000, 0.000027) 68 O ( 0.000000, 0.000000, 0.000011) 69 O ( 0.000000, 0.000000, -0.000012) 70 Ni ( 0.000000, 0.000000, 0.000377) 71 Ni ( 0.000000, 0.000000, -0.000032) 72 O ( 0.000000, 0.000000, 0.000004) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.022532 Potential: -536.752721 External: +0.000000 XC: -380.891301 Entropy (-ST): -0.450536 Local: +23.446404 -------------------------- Free energy: -516.625622 Extrapolated: -516.400353 Dipole-layer corrected work functions: 5.697425, 6.438373 eV Spin contamination: 0.000393 electrons Fermi level: -6.06790 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13358 0.26270 -6.13356 0.26269 0 338 -6.05023 0.13752 -6.05021 0.13749 0 339 -6.02348 0.09715 -6.02342 0.09707 0 340 -6.02137 0.09427 -6.02136 0.09426 1 337 -6.14386 0.27347 -6.14381 0.27342 1 338 -6.07588 0.17993 -6.07576 0.17974 1 339 -6.05800 0.15022 -6.05790 0.15006 1 340 -6.03422 0.11256 -6.03410 0.11239 No gap Forces in eV/Ang: 0 O -0.00016 0.02127 -0.29676 1 O 0.00049 0.02264 0.57574 2 O -0.45354 -0.00294 -0.68691 3 O 0.45350 -0.00282 -0.68652 4 O -0.00104 -0.00283 -0.01173 5 O 0.00152 0.09923 0.12580 6 O 0.01878 0.00673 -0.03495 7 O -0.01982 0.00611 -0.03779 8 O -0.00156 -0.01697 0.00323 9 O 0.00097 -0.00587 -0.03160 10 O -0.00017 -0.00079 -0.00025 11 O 0.00292 -0.00139 -0.00062 12 O -0.00167 0.02993 -0.00462 13 O 0.00520 -0.00863 -0.00853 14 O -0.00014 -0.00062 -0.34946 15 O 0.00083 -0.03536 0.53774 16 O -0.44298 -0.00469 -0.68719 17 O 0.44308 -0.00449 -0.68709 18 O -0.00134 -0.00279 -0.00305 19 O 0.00096 -0.07096 0.57953 20 O -0.00856 0.00883 -0.04196 21 O 0.00689 0.00846 -0.04514 22 O -0.00390 0.01531 -0.01135 23 O -0.00020 -0.00452 -0.01844 24 O -0.00154 0.00196 -0.00219 25 O -0.00235 0.00097 -0.00265 26 O 0.01677 -0.00576 -0.00193 27 O -0.01150 -0.00657 -0.00178 28 O -0.00014 -0.02399 -0.34465 29 O 0.00136 -0.00088 0.62961 30 O -0.44737 0.00616 -0.67710 31 O 0.44739 0.00597 -0.67692 32 O -0.00160 -0.01076 -0.00925 33 O 0.00210 0.05049 0.29974 34 O -0.02260 0.00673 -0.01097 35 O 0.02113 0.00792 -0.01438 36 O 0.00165 -0.05615 0.00085 37 O -0.00017 0.00698 0.01835 38 O -0.00369 -0.00621 -0.00235 39 O 0.00325 -0.00464 -0.00310 40 O 0.00347 0.03103 0.06124 41 O 0.00891 -0.00421 0.01242 42 O -0.00907 -0.00854 0.00692 43 O 0.00021 0.02594 1.41330 44 O 0.00008 -0.01833 1.42621 45 O 0.00063 -0.01328 1.34040 46 Ru 0.00012 -0.00229 1.67393 47 Ru -0.00043 -0.01025 -2.38688 48 Ru -0.00204 0.03828 0.29859 49 Ru 0.00154 0.07858 -0.33233 50 Ru -0.00112 -0.01082 0.00477 51 Ru 0.00014 0.00022 0.00228 52 Ru -0.00396 -0.01401 0.01499 53 Ru 0.00152 -0.02315 -0.01312 54 Ru 0.00012 0.00066 1.71023 55 Ru -0.00127 0.11790 -2.35364 56 Ru -0.00266 0.04038 0.31911 57 Ru 0.00197 -0.03058 -0.40664 58 Ru -0.00155 0.00050 -0.00327 59 Ru -0.00018 -0.00846 -0.00687 60 Ru 0.00150 -0.01175 -0.02986 61 Ru -0.00006 0.00679 1.68659 62 Ru -0.00118 -0.10500 -2.35037 63 Ru -0.00462 -0.01411 0.34330 64 Ru 0.00167 -0.03475 -0.45048 65 Ru -0.00211 0.00546 0.00562 66 Ru -0.00040 -0.00604 -0.01279 67 Ru 0.00136 0.01272 -0.00272 68 O 0.00058 0.01160 0.00638 69 O 0.00373 -0.02571 -0.04734 70 Ni 0.00120 -0.01060 0.01677 71 Ni -0.00113 -0.01497 0.02895 72 O 0.00469 -0.00585 -0.01313 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196426 0.016482 20.175381 ( 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 -0.005974 -0.034705 23.347875 ( 0.0000, 0.0000, 0.0000) 9 O 3.197651 -0.001799 22.756285 ( 0.0000, 0.0000, 0.0000) 10 O 1.244502 1.578078 21.426681 ( 0.0000, 0.0000, 0.0000) 11 O 5.147854 1.577723 21.424394 ( 0.0000, 0.0000, 0.0000) 12 O -0.004675 -0.073768 25.707000 ( 0.0000, 0.0000, 0.0000) 13 O 4.437842 1.539699 24.732368 ( 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 3.195581 3.124668 20.175497 ( 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 -0.009116 3.050168 23.433070 ( 0.0000, 0.0000, 0.0000) 23 O 3.196154 3.108491 22.776834 ( 0.0000, 0.0000, 0.0000) 24 O 1.235073 4.674473 21.439256 ( 0.0000, 0.0000, 0.0000) 25 O 5.154555 4.674225 21.433385 ( 0.0000, 0.0000, 0.0000) 26 O 4.428662 4.680922 24.733887 ( 0.0000, 0.0000, 0.0000) 27 O 1.957139 4.682688 24.725239 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195297 6.222730 20.178190 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007971 6.355830 23.283286 ( 0.0000, 0.0000, 0.0000) 37 O 3.197368 6.227257 22.563939 ( 0.0000, 0.0000, 0.0000) 38 O 1.246127 7.808905 21.382574 ( 0.0000, 0.0000, 0.0000) 39 O 5.146048 7.809620 21.378917 ( 0.0000, 0.0000, 0.0000) 40 O -0.000796 6.207174 25.854791 ( 0.0000, 0.0000, 0.0000) 41 O 4.401388 7.707736 24.716967 ( 0.0000, 0.0000, 0.0000) 42 O 1.984143 7.711854 24.702320 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001512 0.033656 21.398473 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195945 1.567155 21.490370 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192032 -0.048367 24.934028 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005784 1.465934 24.596434 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002542 3.132514 21.448461 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195164 4.641209 21.462632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191183 3.201524 24.921388 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002355 6.247400 21.409463 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196193 7.813775 21.457140 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005135 7.625458 24.708619 ( 0.0000, 0.0000, 0.0000) 68 O 3.178664 3.025220 26.606335 ( 0.0000, 0.0000, 0.0000) 69 O 3.180183 0.011503 26.628573 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193517 6.198938 24.547765 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004816 4.627746 24.598871 ( 0.0000, 0.0000, 1.1000) 72 O 1.947274 1.538589 24.723259 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:58:44 -3.24 +inf -516.678461 3 1 +0.0022 iter: 2 16:59:43 -2.77 -2.37 -520.887165 3 1 +0.0009 iter: 3 17:00:43 -3.00 -1.84 -516.433820 3 1 +0.0025 iter: 4 17:01:43 -3.73 -2.92 -516.407176 2 1 +0.0031 iter: 5 17:02:44 -4.06 -3.28 -516.399271 2 1 +0.0032 iter: 6 17:03:43 -4.97 -3.62 -516.400792 2 1 +0.0042 iter: 7 17:04:43 -5.05 -3.54 -516.398334 2 1 +0.0023 iter: 8 17:05:43 -5.48 -3.65 -516.398134 2 1 +0.0026 iter: 9 17:06:43 -5.63 -3.85 -516.398086 2 1 +0.0026 iter: 10 17:07:43 -5.90 -3.97 -516.398413 2 1 +0.0034 iter: 11 17:08:43 -6.59 -3.95 -516.397929 2 1 +0.0018 iter: 12 17:09:44 -6.55 -3.91 -516.398368 2 1 +0.0023 iter: 13 17:10:44 -6.46 -4.02 -516.398295 2 1 +0.0012 Converged after 13 iterations. Dipole moment: (-54.087344, -40.752665, -0.244677) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000867) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000012) 3 O ( 0.000000, 0.000000, 0.000012) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000014) 17 O ( 0.000000, 0.000000, 0.000014) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000009) 27 O ( 0.000000, 0.000000, 0.000009) 28 O ( 0.000000, 0.000000, 0.000005) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000015) 31 O ( 0.000000, 0.000000, 0.000015) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000010) 37 O ( 0.000000, 0.000000, 0.000018) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000011) 41 O ( 0.000000, 0.000000, 0.000015) 42 O ( 0.000000, 0.000000, 0.000016) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, 0.000003) 46 Ru ( 0.000000, 0.000000, 0.000166) 47 Ru ( 0.000000, 0.000000, -0.000035) 48 Ru ( 0.000000, 0.000000, 0.000012) 49 Ru ( 0.000000, 0.000000, -0.000015) 50 Ru ( 0.000000, 0.000000, 0.000016) 51 Ru ( 0.000000, 0.000000, -0.000057) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000127) 55 Ru ( 0.000000, 0.000000, -0.000029) 56 Ru ( 0.000000, 0.000000, 0.000021) 57 Ru ( 0.000000, 0.000000, -0.000017) 58 Ru ( 0.000000, 0.000000, 0.000025) 59 Ru ( 0.000000, 0.000000, 0.000023) 60 Ru ( 0.000000, 0.000000, 0.000034) 61 Ru ( 0.000000, 0.000000, 0.000220) 62 Ru ( 0.000000, 0.000000, -0.000028) 63 Ru ( 0.000000, 0.000000, 0.000020) 64 Ru ( 0.000000, 0.000000, -0.000022) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, 0.000053) 67 Ru ( 0.000000, 0.000000, 0.000019) 68 O ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, -0.000015) 70 Ni ( 0.000000, 0.000000, 0.000262) 71 Ni ( 0.000000, 0.000000, -0.000149) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.033635 Potential: -536.769587 External: +0.000000 XC: -380.883272 Entropy (-ST): -0.450502 Local: +23.446180 -------------------------- Free energy: -516.623546 Extrapolated: -516.398295 Dipole-layer corrected work functions: 5.697633, 6.439962 eV Spin contamination: 0.000530 electrons Fermi level: -6.06880 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13558 0.26392 -6.13556 0.26391 0 338 -6.05249 0.13972 -6.05248 0.13971 0 339 -6.02369 0.09620 -6.02366 0.09616 0 340 -6.02142 0.09313 -6.02142 0.09312 1 337 -6.14498 0.27369 -6.14495 0.27366 1 338 -6.07650 0.17948 -6.07640 0.17931 1 339 -6.05870 0.14990 -6.05862 0.14976 1 340 -6.03551 0.11315 -6.03544 0.11305 No gap Forces in eV/Ang: 0 O -0.00013 0.02151 -0.29636 1 O 0.00045 0.02274 0.57416 2 O -0.45367 -0.00296 -0.68815 3 O 0.45361 -0.00287 -0.68776 4 O -0.00147 -0.00709 -0.01989 5 O 0.00193 0.09866 0.13094 6 O 0.01885 0.00703 -0.03421 7 O -0.01984 0.00646 -0.03739 8 O -0.00225 -0.03025 -0.00200 9 O 0.00288 -0.01322 -0.03531 10 O 0.00550 -0.00080 -0.00020 11 O -0.00288 -0.00242 -0.00108 12 O 0.00511 0.08591 -0.00790 13 O 0.00458 -0.00690 -0.02295 14 O -0.00018 -0.00098 -0.34949 15 O 0.00089 -0.03568 0.53757 16 O -0.44291 -0.00466 -0.68855 17 O 0.44305 -0.00442 -0.68844 18 O -0.00166 0.00538 -0.00616 19 O 0.00119 -0.07183 0.57760 20 O -0.00803 0.00924 -0.04145 21 O 0.00635 0.00893 -0.04502 22 O -0.00698 0.02113 -0.02845 23 O -0.00190 -0.00434 -0.02397 24 O -0.00221 0.00634 -0.00647 25 O -0.00684 0.00513 -0.01262 26 O 0.02202 0.00300 -0.00738 27 O -0.01580 0.00494 -0.00774 28 O -0.00014 -0.02353 -0.34436 29 O 0.00139 -0.00084 0.62596 30 O -0.44733 0.00609 -0.67834 31 O 0.44731 0.00589 -0.67818 32 O -0.00371 -0.01462 -0.02039 33 O 0.00184 0.05195 0.30725 34 O -0.02198 0.00640 -0.01231 35 O 0.02070 0.00758 -0.01605 36 O -0.00130 -0.08957 0.00041 37 O 0.00071 0.01148 0.03306 38 O -0.00835 -0.00610 0.00359 39 O 0.00676 -0.00251 0.00332 40 O 0.00595 0.12239 0.09093 41 O 0.01096 0.00951 0.00101 42 O -0.01359 0.00772 -0.00569 43 O 0.00021 0.02592 1.41790 44 O 0.00005 -0.01867 1.43115 45 O 0.00066 -0.01323 1.34559 46 Ru 0.00014 -0.00212 1.67062 47 Ru -0.00041 -0.01017 -2.38632 48 Ru -0.00170 0.03724 0.29393 49 Ru 0.00139 0.07663 -0.33057 50 Ru -0.00193 -0.01450 -0.00635 51 Ru -0.00063 0.00234 0.00184 52 Ru -0.00933 0.00615 0.03820 53 Ru 0.00149 -0.04122 -0.00755 54 Ru 0.00014 0.00070 1.70645 55 Ru -0.00143 0.11769 -2.35354 56 Ru -0.00266 0.04482 0.31790 57 Ru 0.00190 -0.02718 -0.40491 58 Ru -0.00375 0.00026 -0.00353 59 Ru 0.00040 -0.01228 -0.01290 60 Ru -0.00058 -0.03690 -0.00565 61 Ru -0.00007 0.00680 1.68350 62 Ru -0.00125 -0.10452 -2.35023 63 Ru -0.00437 -0.01703 0.34399 64 Ru 0.00132 -0.03667 -0.44725 65 Ru -0.00209 0.00415 0.00750 66 Ru -0.00049 -0.00516 -0.00623 67 Ru 0.00126 -0.00857 0.00225 68 O 0.00248 0.01089 -0.00912 69 O -0.00393 -0.02424 -0.07831 70 Ni 0.00451 -0.02494 0.01018 71 Ni -0.00115 0.01275 0.02052 72 O 0.00643 -0.01081 -0.03147 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196432 0.015832 20.174613 ( 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 -0.007178 -0.037741 23.350391 ( 0.0000, 0.0000, 0.0000) 9 O 3.197662 -0.001907 22.752289 ( 0.0000, 0.0000, 0.0000) 10 O 1.244365 1.578240 21.425358 ( 0.0000, 0.0000, 0.0000) 11 O 5.148162 1.577779 21.422667 ( 0.0000, 0.0000, 0.0000) 12 O -0.002957 -0.061052 25.707019 ( 0.0000, 0.0000, 0.0000) 13 O 4.435414 1.537998 24.731328 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195397 3.125793 20.175213 ( 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 -0.010038 3.050984 23.427994 ( 0.0000, 0.0000, 0.0000) 23 O 3.196007 3.108398 22.773281 ( 0.0000, 0.0000, 0.0000) 24 O 1.235201 4.674891 21.438433 ( 0.0000, 0.0000, 0.0000) 25 O 5.153219 4.674242 21.431466 ( 0.0000, 0.0000, 0.0000) 26 O 4.428951 4.681766 24.733162 ( 0.0000, 0.0000, 0.0000) 27 O 1.958250 4.682763 24.725043 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195276 6.222084 20.176316 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008449 6.351807 23.286858 ( 0.0000, 0.0000, 0.0000) 37 O 3.197718 6.229260 22.562513 ( 0.0000, 0.0000, 0.0000) 38 O 1.245004 7.808033 21.383852 ( 0.0000, 0.0000, 0.0000) 39 O 5.147185 7.809287 21.379757 ( 0.0000, 0.0000, 0.0000) 40 O -0.000319 6.220362 25.862548 ( 0.0000, 0.0000, 0.0000) 41 O 4.401128 7.706403 24.716205 ( 0.0000, 0.0000, 0.0000) 42 O 1.983241 7.713561 24.699065 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001610 0.033157 21.398582 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195924 1.567273 21.489515 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191684 -0.046770 24.934935 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005586 1.466814 24.596956 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002738 3.132802 21.447003 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195112 4.641423 21.461120 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191554 3.201017 24.921576 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002496 6.247412 21.409918 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196193 7.814237 21.456390 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005400 7.627452 24.708013 ( 0.0000, 0.0000, 0.0000) 68 O 3.179374 3.022723 26.606784 ( 0.0000, 0.0000, 0.0000) 69 O 3.179385 0.012373 26.628873 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193552 6.199737 24.546495 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004681 4.627945 24.597528 ( 0.0000, 0.0000, 1.1000) 72 O 1.950875 1.538026 24.721447 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:13:21 -2.89 +inf -517.497860 2 1 +0.0016 iter: 2 17:14:21 -2.18 -2.05 -534.125994 3 1 +0.0009 iter: 3 17:15:21 -2.38 -1.53 -516.534708 4 1 +0.0015 iter: 4 17:16:21 -3.20 -2.57 -516.442210 3 1 +0.0018 iter: 5 17:17:21 -3.38 -2.85 -516.397906 3 1 +0.0025 iter: 6 17:18:20 -4.43 -3.17 -516.398272 2 1 +0.0022 iter: 7 17:19:20 -4.46 -3.32 -516.393479 2 1 +0.0021 iter: 8 17:20:21 -5.13 -3.37 -516.392728 2 1 +0.0032 iter: 9 17:21:21 -5.40 -3.62 -516.391995 2 1 +0.0021 iter: 10 17:22:21 -5.62 -3.70 -516.392082 2 1 +0.0010 iter: 11 17:23:21 -5.78 -3.72 -516.391255 2 1 +0.0010 iter: 12 17:24:21 -6.10 -3.79 -516.391779 2 1 +0.0013 iter: 13 17:25:21 -6.04 -3.80 -516.391541 2 1 +0.0018 iter: 14 17:26:21 -6.06 -3.90 -516.391703 2 1 +0.0006 iter: 15 17:27:21 -6.18 -3.90 -516.391193 2 1 +0.0003 iter: 16 17:28:21 -6.25 -3.91 -516.391549 2 1 +0.0003 iter: 17 17:29:21 -6.21 -4.02 -516.391368 2 1 +0.0004 Converged after 17 iterations. Dipole moment: (-54.044879, -41.686086, -0.243930) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000279) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000004) 2 O ( 0.000000, 0.000000, 0.000005) 3 O ( 0.000000, 0.000000, 0.000005) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000004) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000007) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000008) 31 O ( 0.000000, 0.000000, 0.000008) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000014) 37 O ( 0.000000, 0.000000, 0.000013) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000008) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000009) 46 Ru ( 0.000000, 0.000000, 0.000079) 47 Ru ( 0.000000, 0.000000, -0.000019) 48 Ru ( 0.000000, 0.000000, 0.000013) 49 Ru ( 0.000000, 0.000000, -0.000008) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000053) 52 Ru ( 0.000000, 0.000000, -0.000018) 53 Ru ( 0.000000, 0.000000, 0.000018) 54 Ru ( 0.000000, 0.000000, 0.000062) 55 Ru ( 0.000000, 0.000000, 0.000023) 56 Ru ( 0.000000, 0.000000, 0.000015) 57 Ru ( 0.000000, 0.000000, -0.000014) 58 Ru ( 0.000000, 0.000000, 0.000008) 59 Ru ( 0.000000, 0.000000, -0.000062) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, 0.000118) 62 Ru ( 0.000000, 0.000000, 0.000019) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000035) 67 Ru ( 0.000000, 0.000000, 0.000064) 68 O ( 0.000000, 0.000000, 0.000012) 69 O ( 0.000000, 0.000000, -0.000010) 70 Ni ( 0.000000, 0.000000, 0.000074) 71 Ni ( 0.000000, 0.000000, -0.000130) 72 O ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.176278 Potential: -536.910125 External: +0.000000 XC: -380.873128 Entropy (-ST): -0.451169 Local: +23.441191 -------------------------- Free energy: -516.616953 Extrapolated: -516.391368 Dipole-layer corrected work functions: 5.697747, 6.437811 eV Spin contamination: 0.000508 electrons Fermi level: -6.06778 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13653 0.26607 -6.13653 0.26606 0 338 -6.05420 0.14417 -6.05420 0.14416 0 339 -6.02178 0.09498 -6.02174 0.09494 0 340 -6.01959 0.09205 -6.01959 0.09204 1 337 -6.14309 0.27283 -6.14306 0.27280 1 338 -6.07502 0.17871 -6.07500 0.17868 1 339 -6.05714 0.14900 -6.05712 0.14897 1 340 -6.03501 0.11393 -6.03501 0.11392 No gap Forces in eV/Ang: 0 O -0.00030 0.02199 -0.29502 1 O 0.00045 0.02281 0.57333 2 O -0.45486 -0.00300 -0.68559 3 O 0.45474 -0.00294 -0.68517 4 O -0.00360 0.00259 -0.02706 5 O 0.00344 0.09547 0.13417 6 O 0.01640 0.00767 -0.03349 7 O -0.01747 0.00705 -0.03675 8 O 0.00370 0.06110 -0.06836 9 O 0.00536 -0.01818 0.05497 10 O 0.00670 -0.01749 0.02510 11 O -0.01354 -0.01769 0.02770 12 O -0.00701 -0.22813 0.02419 13 O 0.09168 0.05690 -0.03499 14 O -0.00024 -0.00122 -0.34737 15 O 0.00102 -0.03548 0.53828 16 O -0.44360 -0.00467 -0.68633 17 O 0.44380 -0.00441 -0.68622 18 O -0.00106 -0.02016 -0.01802 19 O 0.00207 -0.07387 0.55200 20 O -0.00722 0.00851 -0.04698 21 O 0.00527 0.00840 -0.05018 22 O 0.00231 -0.01344 0.06648 23 O -0.00425 0.00313 0.03430 24 O -0.00504 0.00862 -0.00068 25 O 0.01947 0.01838 -0.00133 26 O 0.02780 -0.01722 0.01470 27 O -0.05561 0.00727 0.00738 28 O -0.00011 -0.02330 -0.34510 29 O 0.00155 -0.00117 0.62474 30 O -0.44824 0.00596 -0.67599 31 O 0.44813 0.00576 -0.67587 32 O -0.00850 0.01079 0.01240 33 O 0.00168 0.05478 0.31450 34 O -0.02271 0.00637 -0.01485 35 O 0.02148 0.00757 -0.01841 36 O 0.00352 -0.06212 -0.05746 37 O -0.00453 -0.03709 0.05934 38 O 0.02258 0.00575 -0.01386 39 O -0.02818 -0.00296 -0.00626 40 O 0.00479 -0.07849 -0.02116 41 O 0.01861 0.11298 0.02458 42 O -0.00188 0.03043 0.03086 43 O 0.00021 0.02619 1.40912 44 O -0.00005 -0.01894 1.42276 45 O 0.00087 -0.01342 1.33714 46 Ru 0.00013 -0.00164 1.67446 47 Ru -0.00029 -0.01085 -2.39324 48 Ru -0.00172 0.03671 0.28427 49 Ru 0.00157 0.07849 -0.33468 50 Ru 0.00331 0.00302 0.01537 51 Ru 0.00087 0.00118 -0.02760 52 Ru 0.00584 -0.04108 0.02262 53 Ru 0.00530 0.08699 -0.09146 54 Ru 0.00014 0.00078 1.70972 55 Ru -0.00159 0.11816 -2.36057 56 Ru -0.00291 0.04506 0.31031 57 Ru 0.00237 -0.02762 -0.40914 58 Ru -0.00336 0.01502 -0.02223 59 Ru -0.01094 0.02112 0.00047 60 Ru 0.01632 -0.01534 0.01059 61 Ru -0.00012 0.00664 1.68766 62 Ru -0.00124 -0.10392 -2.35668 63 Ru -0.00479 -0.01615 0.32903 64 Ru 0.00125 -0.03775 -0.44468 65 Ru -0.00743 -0.01725 0.03322 66 Ru 0.00006 -0.01695 -0.03806 67 Ru -0.00573 0.07760 0.05749 68 O 0.00296 0.04821 -0.04476 69 O 0.00297 -0.05524 -0.08385 70 Ni -0.00575 -0.03697 0.00915 71 Ni 0.00486 0.03606 0.05041 72 O -0.10807 0.02798 -0.04355 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196399 0.016171 20.174755 ( 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 -0.006507 -0.036118 23.348547 ( 0.0000, 0.0000, 0.0000) 9 O 3.197704 -0.002104 22.754377 ( 0.0000, 0.0000, 0.0000) 10 O 1.244481 1.578075 21.426227 ( 0.0000, 0.0000, 0.0000) 11 O 5.147938 1.577658 21.423772 ( 0.0000, 0.0000, 0.0000) 12 O -0.003869 -0.068700 25.707174 ( 0.0000, 0.0000, 0.0000) 13 O 4.437193 1.539032 24.731578 ( 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 3.195482 3.125047 20.175265 ( 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 -0.009544 3.050669 23.430886 ( 0.0000, 0.0000, 0.0000) 23 O 3.196055 3.108400 22.775150 ( 0.0000, 0.0000, 0.0000) 24 O 1.235123 4.674695 21.438789 ( 0.0000, 0.0000, 0.0000) 25 O 5.153964 4.674304 21.432414 ( 0.0000, 0.0000, 0.0000) 26 O 4.429072 4.681265 24.733548 ( 0.0000, 0.0000, 0.0000) 27 O 1.957272 4.682804 24.725082 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195215 6.222312 20.177274 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008151 6.353025 23.284577 ( 0.0000, 0.0000, 0.0000) 37 O 3.197494 6.228062 22.563872 ( 0.0000, 0.0000, 0.0000) 38 O 1.245647 7.808456 21.383035 ( 0.0000, 0.0000, 0.0000) 39 O 5.146482 7.809395 21.379229 ( 0.0000, 0.0000, 0.0000) 40 O -0.000532 6.213454 25.858734 ( 0.0000, 0.0000, 0.0000) 41 O 4.401573 7.707609 24.716725 ( 0.0000, 0.0000, 0.0000) 42 O 1.983467 7.712631 24.701018 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001557 0.033313 21.398452 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195938 1.567201 21.489868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191843 -0.047901 24.934191 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005674 1.466472 24.596067 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002669 3.132687 21.447720 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195095 4.641315 21.461840 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191419 3.200987 24.921350 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002466 6.247312 21.409769 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196188 7.813845 21.456551 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005264 7.626283 24.708517 ( 0.0000, 0.0000, 0.0000) 68 O 3.179020 3.024537 26.606266 ( 0.0000, 0.0000, 0.0000) 69 O 3.179888 0.011314 26.628004 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193551 6.198869 24.547442 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004753 4.627968 24.598883 ( 0.0000, 0.0000, 1.1000) 72 O 1.948434 1.538270 24.722064 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:31:59 -3.38 +inf -516.484055 3 1 +0.0004 iter: 2 17:32:59 -3.33 -2.68 -517.694025 3 1 +0.0006 iter: 3 17:33:59 -3.56 -2.01 -516.398545 3 1 +0.0006 iter: 4 17:35:00 -4.31 -3.44 -516.398420 2 1 +0.0007 iter: 5 17:36:00 -4.93 -3.53 -516.397602 2 1 +0.0003 iter: 6 17:37:00 -4.99 -3.62 -516.397039 2 1 +0.0001 iter: 7 17:38:01 -5.18 -3.79 -516.396526 2 1 +0.0000 iter: 8 17:39:01 -5.59 -3.72 -516.397836 2 1 +0.0002 iter: 9 17:40:01 -6.12 -3.69 -516.396543 2 1 +0.0004 iter: 10 17:41:01 -6.24 -3.98 -516.396447 2 1 +0.0001 iter: 11 17:42:01 -6.41 -4.05 -516.396244 2 1 +0.0001 Converged after 11 iterations. Dipole moment: (-54.071593, -41.030446, -0.242647) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000080) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000005) 3 O ( 0.000000, 0.000000, 0.000005) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, 0.000006) 17 O ( 0.000000, 0.000000, 0.000006) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000005) 28 O ( 0.000000, 0.000000, 0.000006) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000006) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000019) 37 O ( 0.000000, 0.000000, 0.000010) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000010) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000004) 46 Ru ( 0.000000, 0.000000, 0.000066) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, 0.000013) 49 Ru ( 0.000000, 0.000000, -0.000006) 50 Ru ( 0.000000, 0.000000, -0.000009) 51 Ru ( 0.000000, 0.000000, -0.000053) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, 0.000056) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000015) 57 Ru ( 0.000000, 0.000000, -0.000009) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000052) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, 0.000096) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, -0.000004) 65 Ru ( 0.000000, 0.000000, 0.000014) 66 Ru ( 0.000000, 0.000000, -0.000027) 67 Ru ( 0.000000, 0.000000, 0.000072) 68 O ( 0.000000, 0.000000, 0.000013) 69 O ( 0.000000, 0.000000, -0.000005) 70 Ni ( 0.000000, 0.000000, 0.000030) 71 Ni ( 0.000000, 0.000000, -0.000213) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.136329 Potential: -536.853595 External: +0.000000 XC: -380.894844 Entropy (-ST): -0.451232 Local: +23.441481 -------------------------- Free energy: -516.621861 Extrapolated: -516.396244 Dipole-layer corrected work functions: 5.699365, 6.435536 eV Spin contamination: 0.000584 electrons Fermi level: -6.06745 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13501 0.26477 -6.13501 0.26477 0 338 -6.05208 0.14125 -6.05208 0.14125 0 339 -6.02220 0.09600 -6.02218 0.09598 0 340 -6.01995 0.09296 -6.01995 0.09295 1 337 -6.14260 0.27267 -6.14258 0.27265 1 338 -6.07499 0.17921 -6.07499 0.17921 1 339 -6.05705 0.14940 -6.05704 0.14938 1 340 -6.03448 0.11362 -6.03449 0.11364 No gap Forces in eV/Ang: 0 O -0.00056 0.02132 -0.29537 1 O 0.00055 0.02310 0.57590 2 O -0.45430 -0.00297 -0.68814 3 O 0.45421 -0.00293 -0.68772 4 O -0.00233 0.01966 -0.00285 5 O 0.00160 0.09855 0.13376 6 O 0.01847 0.00732 -0.03210 7 O -0.01940 0.00676 -0.03546 8 O 0.02310 0.13664 -0.12282 9 O 0.00185 -0.01358 0.15194 10 O 0.00848 -0.01705 0.03719 11 O -0.02015 -0.01404 0.04607 12 O -0.02434 -0.43284 0.01830 13 O 0.13664 0.08651 -0.00416 14 O -0.00011 -0.00162 -0.34803 15 O 0.00097 -0.03582 0.53969 16 O -0.44355 -0.00477 -0.68886 17 O 0.44374 -0.00452 -0.68879 18 O 0.00305 -0.04770 -0.00676 19 O 0.00093 -0.07344 0.55805 20 O -0.00809 0.00916 -0.03719 21 O 0.00635 0.00892 -0.04097 22 O 0.01054 -0.06548 0.16340 23 O -0.00285 0.00743 0.11216 24 O -0.00197 -0.00314 0.00983 25 O 0.04466 0.01667 0.02494 26 O 0.00784 -0.02308 0.02019 27 O -0.06259 0.01233 0.00477 28 O -0.00015 -0.02253 -0.34358 29 O 0.00157 -0.00101 0.63222 30 O -0.44787 0.00617 -0.67845 31 O 0.44781 0.00596 -0.67833 32 O -0.00610 0.02844 0.05911 33 O 0.00168 0.05333 0.31189 34 O -0.02127 0.00612 -0.00933 35 O 0.02009 0.00729 -0.01323 36 O 0.00749 0.02354 -0.16426 37 O -0.00666 -0.07762 0.08126 38 O 0.03979 0.02154 -0.02859 39 O -0.04618 -0.00101 -0.01674 40 O -0.00638 -0.30211 -0.18001 41 O 0.02707 0.15130 0.03738 42 O 0.01188 0.00497 0.06499 43 O 0.00019 0.02587 1.40917 44 O -0.00004 -0.01839 1.42237 45 O 0.00082 -0.01331 1.33671 46 Ru 0.00016 -0.00199 1.67194 47 Ru -0.00036 -0.01085 -2.39642 48 Ru -0.00177 0.03634 0.29140 49 Ru 0.00145 0.07943 -0.32912 50 Ru 0.00147 -0.00727 0.01024 51 Ru 0.00140 0.00394 -0.01936 52 Ru -0.00270 -0.01470 0.02847 53 Ru 0.00785 0.03415 -0.06034 54 Ru 0.00016 0.00089 1.70673 55 Ru -0.00148 0.11773 -2.36328 56 Ru -0.00251 0.04602 0.31976 57 Ru 0.00199 -0.02758 -0.40112 58 Ru -0.00343 0.01246 -0.02963 59 Ru -0.00750 0.00639 -0.01366 60 Ru 0.01550 -0.02838 -0.00135 61 Ru -0.00009 0.00672 1.68446 62 Ru -0.00124 -0.10374 -2.35979 63 Ru -0.00468 -0.01770 0.33955 64 Ru 0.00136 -0.03917 -0.44161 65 Ru -0.00628 -0.00746 0.02642 66 Ru 0.00069 -0.00550 -0.02749 67 Ru -0.00437 0.09527 0.04351 68 O -0.01039 0.06648 -0.03149 69 O 0.01312 -0.04495 -0.07908 70 Ni -0.00583 -0.02771 0.00930 71 Ni 0.00351 0.02567 0.04138 72 O -0.18055 0.03585 -0.00108 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196363 0.016839 20.175122 ( 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 -0.005608 -0.032791 23.345238 ( 0.0000, 0.0000, 0.0000) 9 O 3.197733 -0.002457 22.758565 ( 0.0000, 0.0000, 0.0000) 10 O 1.244558 1.577685 21.427404 ( 0.0000, 0.0000, 0.0000) 11 O 5.147575 1.577370 21.425287 ( 0.0000, 0.0000, 0.0000) 12 O -0.004862 -0.081681 25.707278 ( 0.0000, 0.0000, 0.0000) 13 O 4.440431 1.540878 24.732024 ( 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 3.195624 3.123606 20.175476 ( 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 -0.009001 3.049083 23.435776 ( 0.0000, 0.0000, 0.0000) 23 O 3.196055 3.108532 22.778452 ( 0.0000, 0.0000, 0.0000) 24 O 1.235167 4.674208 21.439159 ( 0.0000, 0.0000, 0.0000) 25 O 5.155171 4.674352 21.433513 ( 0.0000, 0.0000, 0.0000) 26 O 4.428982 4.680811 24.734033 ( 0.0000, 0.0000, 0.0000) 27 O 1.955865 4.683207 24.725079 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195109 6.222950 20.179258 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007815 6.354731 23.279562 ( 0.0000, 0.0000, 0.0000) 37 O 3.197243 6.225826 22.566050 ( 0.0000, 0.0000, 0.0000) 38 O 1.246632 7.808983 21.381959 ( 0.0000, 0.0000, 0.0000) 39 O 5.145339 7.809254 21.378548 ( 0.0000, 0.0000, 0.0000) 40 O -0.000869 6.202295 25.852522 ( 0.0000, 0.0000, 0.0000) 41 O 4.402518 7.710054 24.717427 ( 0.0000, 0.0000, 0.0000) 42 O 1.983561 7.711261 24.703157 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001538 0.033116 21.398268 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195995 1.567262 21.489829 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191846 -0.048352 24.933021 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005614 1.466806 24.594750 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002692 3.132735 21.447748 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195024 4.641159 21.461965 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191579 3.200259 24.920774 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002531 6.247001 21.410020 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196221 7.813829 21.456402 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005238 7.626263 24.709087 ( 0.0000, 0.0000, 0.0000) 68 O 3.178559 3.026864 26.605570 ( 0.0000, 0.0000, 0.0000) 69 O 3.180502 0.010117 26.626581 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193479 6.198010 24.548275 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004756 4.628044 24.600305 ( 0.0000, 0.0000, 1.1000) 72 O 1.943859 1.538715 24.722941 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:44:39 -2.99 +inf -517.191152 4 1 -0.0003 iter: 2 17:45:39 -2.44 -2.19 -528.959816 3 1 +0.0001 iter: 3 17:46:39 -2.68 -1.53 -516.433893 3 1 -0.0000 iter: 4 17:47:40 -3.38 -2.97 -516.418660 2 1 -0.0001 iter: 5 17:48:40 -3.97 -3.14 -516.410648 2 1 -0.0001 iter: 6 17:49:40 -4.49 -3.25 -516.403991 3 1 -0.0001 iter: 7 17:50:41 -5.05 -3.23 -516.401698 2 1 -0.0003 iter: 8 17:51:41 -5.25 -3.47 -516.400824 2 1 +0.0001 iter: 9 17:52:41 -5.33 -3.48 -516.400432 2 1 +0.0002 iter: 10 17:53:42 -5.81 -3.70 -516.400197 2 1 +0.0003 iter: 11 17:54:42 -5.75 -3.68 -516.400799 2 1 +0.0002 iter: 12 17:55:42 -6.07 -3.75 -516.400180 2 1 +0.0001 iter: 13 17:56:42 -6.01 -3.90 -516.400372 2 1 +0.0002 iter: 14 17:57:43 -5.97 -3.86 -516.400067 2 1 +0.0001 iter: 15 17:58:43 -6.05 -3.97 -516.400369 2 1 +0.0000 iter: 16 17:59:43 -6.05 -3.88 -516.399766 2 1 -0.0000 iter: 17 18:00:44 -6.23 -4.09 -516.399923 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-54.098828, -40.068968, -0.245526) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000028) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000006) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000025) 37 O ( 0.000000, 0.000000, 0.000007) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000006) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000003) 46 Ru ( 0.000000, 0.000000, 0.000055) 47 Ru ( 0.000000, 0.000000, -0.000016) 48 Ru ( 0.000000, 0.000000, 0.000010) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000010) 51 Ru ( 0.000000, 0.000000, -0.000041) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000011) 54 Ru ( 0.000000, 0.000000, 0.000050) 55 Ru ( 0.000000, 0.000000, -0.000017) 56 Ru ( 0.000000, 0.000000, 0.000011) 57 Ru ( 0.000000, 0.000000, -0.000010) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000031) 60 Ru ( 0.000000, 0.000000, 0.000022) 61 Ru ( 0.000000, 0.000000, 0.000087) 62 Ru ( 0.000000, 0.000000, -0.000019) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000019) 66 Ru ( 0.000000, 0.000000, -0.000016) 67 Ru ( 0.000000, 0.000000, 0.000062) 68 O ( 0.000000, 0.000000, 0.000014) 69 O ( 0.000000, 0.000000, -0.000003) 70 Ni ( 0.000000, 0.000000, 0.000085) 71 Ni ( 0.000000, 0.000000, -0.000275) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.097356 Potential: -536.832566 External: +0.000000 XC: -380.884214 Entropy (-ST): -0.450822 Local: +23.444912 -------------------------- Free energy: -516.625334 Extrapolated: -516.399923 Dipole-layer corrected work functions: 5.696412, 6.441318 eV Spin contamination: 0.000570 electrons Fermi level: -6.06887 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13426 0.26239 -6.13426 0.26239 0 338 -6.05088 0.13701 -6.05088 0.13701 0 339 -6.02420 0.09681 -6.02419 0.09680 0 340 -6.02156 0.09323 -6.02156 0.09323 1 337 -6.14525 0.27389 -6.14525 0.27389 1 338 -6.07696 0.18012 -6.07695 0.18011 1 339 -6.05909 0.15042 -6.05907 0.15040 1 340 -6.03563 0.11323 -6.03564 0.11324 No gap Forces in eV/Ang: 0 O -0.00036 0.02331 -0.29365 1 O 0.00057 0.02226 0.57267 2 O -0.45440 -0.00284 -0.68608 3 O 0.45434 -0.00277 -0.68567 4 O 0.00030 0.00714 -0.00324 5 O 0.00009 0.09810 0.13017 6 O 0.02034 0.00691 -0.03330 7 O -0.02117 0.00635 -0.03674 8 O 0.01163 0.02683 -0.02625 9 O -0.00002 -0.00135 0.00905 10 O 0.00525 0.00496 0.00366 11 O -0.00590 0.00593 0.00718 12 O -0.01077 -0.06173 0.00285 13 O 0.01027 0.01315 0.00702 14 O -0.00014 -0.00204 -0.34751 15 O 0.00086 -0.03534 0.53538 16 O -0.44400 -0.00479 -0.68649 17 O 0.44414 -0.00455 -0.68641 18 O 0.00173 -0.00965 -0.00220 19 O -0.00005 -0.07174 0.57294 20 O -0.00920 0.00924 -0.03301 21 O 0.00770 0.00868 -0.03725 22 O 0.00458 0.02413 0.01805 23 O 0.00089 -0.00664 0.01512 24 O -0.00249 -0.00547 -0.00303 25 O 0.00199 -0.00272 0.00498 26 O 0.00431 -0.01383 -0.00482 27 O -0.00838 -0.01154 -0.01289 28 O -0.00023 -0.02446 -0.34117 29 O 0.00149 -0.00075 0.62778 30 O -0.44797 0.00621 -0.67631 31 O 0.44800 0.00602 -0.67613 32 O -0.00072 -0.00363 0.00535 33 O 0.00156 0.05338 0.30414 34 O -0.02124 0.00606 -0.00705 35 O 0.01996 0.00739 -0.01138 36 O 0.00142 0.00412 0.00079 37 O -0.00093 -0.00308 0.02848 38 O 0.00369 0.00667 -0.01179 39 O -0.00598 0.00357 -0.00865 40 O -0.00522 -0.04293 -0.06251 41 O -0.00450 0.01587 0.00115 42 O 0.01480 -0.00418 0.01573 43 O 0.00019 0.02490 1.42038 44 O 0.00012 -0.01718 1.43282 45 O 0.00067 -0.01311 1.34559 46 Ru 0.00011 -0.00207 1.67504 47 Ru -0.00041 -0.00929 -2.38031 48 Ru -0.00170 0.03769 0.29572 49 Ru 0.00126 0.07399 -0.32637 50 Ru -0.00336 -0.00783 -0.01472 51 Ru -0.00416 -0.01035 0.03833 52 Ru -0.01345 0.00415 0.02440 53 Ru -0.00666 -0.13088 0.06372 54 Ru 0.00015 0.00056 1.71133 55 Ru -0.00142 0.11573 -2.34872 56 Ru -0.00224 0.04241 0.32005 57 Ru 0.00174 -0.02214 -0.39865 58 Ru 0.00157 -0.02540 0.02455 59 Ru 0.00700 -0.01774 0.01940 60 Ru -0.01894 0.00311 -0.00460 61 Ru -0.00009 0.00674 1.68792 62 Ru -0.00127 -0.10362 -2.34570 63 Ru -0.00438 -0.01743 0.35537 64 Ru 0.00151 -0.03961 -0.44173 65 Ru 0.00683 0.01337 -0.03545 66 Ru -0.00317 -0.01655 0.04773 67 Ru 0.00738 -0.10239 -0.03589 68 O -0.00867 0.02500 -0.00354 69 O 0.00721 -0.01105 -0.04517 70 Ni 0.00812 -0.00336 0.01297 71 Ni -0.00425 0.00464 0.01154 72 O -0.00355 -0.00354 0.01375 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196365 0.017095 20.175133 ( 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 -0.005269 -0.031876 23.344337 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 -0.002519 22.759221 ( 0.0000, 0.0000, 0.0000) 10 O 1.244631 1.577715 21.427627 ( 0.0000, 0.0000, 0.0000) 11 O 5.147454 1.577433 21.425617 ( 0.0000, 0.0000, 0.0000) 12 O -0.005175 -0.084737 25.707318 ( 0.0000, 0.0000, 0.0000) 13 O 4.441008 1.541290 24.732300 ( 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 3.195676 3.123183 20.175469 ( 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 -0.008808 3.049315 23.436825 ( 0.0000, 0.0000, 0.0000) 23 O 3.196082 3.108414 22.779151 ( 0.0000, 0.0000, 0.0000) 24 O 1.235139 4.674027 21.439175 ( 0.0000, 0.0000, 0.0000) 25 O 5.155389 4.674287 21.433815 ( 0.0000, 0.0000, 0.0000) 26 O 4.429081 4.680424 24.734011 ( 0.0000, 0.0000, 0.0000) 27 O 1.955502 4.682955 24.724848 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195093 6.222957 20.179639 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007722 6.355052 23.278857 ( 0.0000, 0.0000, 0.0000) 37 O 3.197176 6.225472 22.566906 ( 0.0000, 0.0000, 0.0000) 38 O 1.246837 7.809138 21.381542 ( 0.0000, 0.0000, 0.0000) 39 O 5.145076 7.809259 21.378238 ( 0.0000, 0.0000, 0.0000) 40 O -0.001026 6.199538 25.850504 ( 0.0000, 0.0000, 0.0000) 41 O 4.402631 7.710635 24.717614 ( 0.0000, 0.0000, 0.0000) 42 O 1.983749 7.710980 24.703850 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001576 0.033085 21.398013 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195929 1.567047 21.490489 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191706 -0.048762 24.933036 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005728 1.464627 24.595380 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002646 3.132313 21.448201 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195114 4.640834 21.462290 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191270 3.200475 24.920386 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002420 6.247161 21.409266 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196162 7.813512 21.457064 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005098 7.624863 24.708455 ( 0.0000, 0.0000, 0.0000) 68 O 3.178343 3.027632 26.605537 ( 0.0000, 0.0000, 0.0000) 69 O 3.180792 0.009666 26.625689 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193588 6.197920 24.548691 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004838 4.627907 24.600871 ( 0.0000, 0.0000, 1.1000) 72 O 1.943178 1.538697 24.723444 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:03:22 -3.38 +inf -517.583373 3 1 +0.0003 iter: 2 18:04:22 -2.17 -2.03 -535.666307 4 1 -0.0003 iter: 3 18:05:22 -2.41 -1.51 -516.557013 4 1 +0.0001 iter: 4 18:06:23 -3.21 -2.56 -516.450891 3 1 +0.0001 iter: 5 18:07:23 -3.40 -2.86 -516.407302 3 1 +0.0002 iter: 6 18:08:23 -4.47 -3.18 -516.407328 2 1 +0.0001 iter: 7 18:09:23 -4.53 -3.36 -516.402534 2 1 +0.0002 iter: 8 18:10:24 -5.10 -3.46 -516.401629 2 1 +0.0001 iter: 9 18:11:24 -5.27 -3.77 -516.400773 2 1 +0.0001 iter: 10 18:12:24 -5.65 -3.90 -516.400998 2 1 -0.0000 iter: 11 18:13:24 -6.13 -3.92 -516.400433 2 1 +0.0000 iter: 12 18:14:25 -6.50 -4.02 -516.400818 2 1 -0.0001 Converged after 12 iterations. Dipole moment: (-54.111537, -39.849245, -0.243679) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000048) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000012) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000027) 37 O ( 0.000000, 0.000000, 0.000006) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000010) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 Ru ( 0.000000, 0.000000, 0.000045) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, 0.000007) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000018) 51 Ru ( 0.000000, 0.000000, -0.000033) 52 Ru ( 0.000000, 0.000000, -0.000007) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000042) 55 Ru ( 0.000000, 0.000000, -0.000012) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000020) 60 Ru ( 0.000000, 0.000000, 0.000023) 61 Ru ( 0.000000, 0.000000, 0.000076) 62 Ru ( 0.000000, 0.000000, -0.000016) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000009) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, 0.000085) 68 O ( 0.000000, 0.000000, 0.000017) 69 O ( 0.000000, 0.000000, -0.000004) 70 Ni ( 0.000000, 0.000000, 0.000034) 71 Ni ( 0.000000, 0.000000, -0.000295) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.255010 Potential: -536.962085 External: +0.000000 XC: -380.919161 Entropy (-ST): -0.450315 Local: +23.450576 -------------------------- Free energy: -516.625975 Extrapolated: -516.400818 Dipole-layer corrected work functions: 5.699753, 6.439054 eV Spin contamination: 0.000523 electrons Fermi level: -6.06940 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13376 0.26122 -6.13376 0.26122 0 338 -6.05065 0.13578 -6.05065 0.13578 0 339 -6.02519 0.09742 -6.02518 0.09742 0 340 -6.02239 0.09361 -6.02239 0.09361 1 337 -6.14604 0.27413 -6.14603 0.27413 1 338 -6.07772 0.18049 -6.07772 0.18049 1 339 -6.05970 0.15055 -6.05970 0.15055 1 340 -6.03596 0.11292 -6.03598 0.11294 No gap Forces in eV/Ang: 0 O -0.00033 0.02051 -0.30820 1 O 0.00049 0.02274 0.57292 2 O -0.45742 -0.00291 -0.69022 3 O 0.45737 -0.00280 -0.68980 4 O -0.00050 0.01783 -0.01320 5 O 0.00053 0.09830 0.13175 6 O 0.01852 0.00695 -0.03504 7 O -0.01949 0.00630 -0.03821 8 O 0.01267 0.07684 -0.02489 9 O -0.00011 0.00913 -0.00425 10 O -0.00062 0.00799 0.00314 11 O 0.00179 0.00765 0.00679 12 O -0.01399 -0.07824 -0.00171 13 O 0.03631 0.01063 0.00000 14 O -0.00016 -0.00088 -0.36070 15 O 0.00084 -0.03528 0.53598 16 O -0.44694 -0.00477 -0.69025 17 O 0.44707 -0.00456 -0.69016 18 O 0.00080 -0.01178 -0.00914 19 O 0.00012 -0.07289 0.56639 20 O -0.00936 0.00906 -0.03846 21 O 0.00784 0.00852 -0.04211 22 O 0.00758 0.06189 0.01596 23 O 0.00213 -0.01171 0.02387 24 O -0.00350 -0.00305 -0.00487 25 O 0.00175 -0.00027 0.00612 26 O 0.01300 -0.01300 0.00133 27 O -0.01678 -0.01815 -0.00542 28 O -0.00023 -0.02319 -0.35543 29 O 0.00149 -0.00124 0.63143 30 O -0.45105 0.00627 -0.68019 31 O 0.45110 0.00609 -0.67999 32 O -0.00050 -0.00228 0.00668 33 O 0.00152 0.05344 0.31450 34 O -0.02206 0.00613 -0.00993 35 O 0.02062 0.00748 -0.01396 36 O 0.00386 0.02697 0.00828 37 O -0.00253 0.00401 0.04787 38 O 0.00431 0.00183 -0.02340 39 O -0.00603 -0.00004 -0.02005 40 O -0.00511 -0.10847 -0.10603 41 O -0.01334 0.01426 0.00219 42 O 0.02543 -0.01501 0.01916 43 O 0.00019 0.02589 1.43122 44 O 0.00012 -0.01781 1.44316 45 O 0.00069 -0.01318 1.35949 46 Ru 0.00013 -0.00249 1.65438 47 Ru -0.00037 -0.01034 -2.38692 48 Ru -0.00184 0.04000 0.30090 49 Ru 0.00156 0.07561 -0.33267 50 Ru 0.00090 0.01224 -0.01151 51 Ru -0.00094 -0.00294 0.00109 52 Ru 0.00160 -0.02727 -0.00791 53 Ru -0.00470 -0.02305 -0.00280 54 Ru 0.00014 0.00079 1.68909 55 Ru -0.00138 0.11722 -2.35283 56 Ru -0.00242 0.03786 0.32306 57 Ru 0.00186 -0.02617 -0.40563 58 Ru 0.00235 -0.01034 0.01058 59 Ru 0.00155 -0.00349 0.01542 60 Ru -0.00389 0.00561 -0.01669 61 Ru -0.00009 0.00661 1.66601 62 Ru -0.00124 -0.10430 -2.35014 63 Ru -0.00465 -0.01529 0.34835 64 Ru 0.00168 -0.03741 -0.45209 65 Ru 0.00052 -0.00720 -0.01381 66 Ru -0.00065 -0.01251 0.00286 67 Ru 0.00214 -0.06058 0.01782 68 O -0.00814 0.03178 0.00994 69 O 0.01592 -0.02193 -0.02856 70 Ni 0.00223 -0.00591 0.02016 71 Ni -0.00300 -0.00105 0.02332 72 O -0.02354 -0.00366 0.00861 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ni O Ru O O O 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 3.196385 0.020111 20.175196 ( 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 -0.001339 -0.021001 23.333895 ( 0.0000, 0.0000, 0.0000) 9 O 3.197659 -0.003173 22.766765 ( 0.0000, 0.0000, 0.0000) 10 O 1.245449 1.578075 21.430225 ( 0.0000, 0.0000, 0.0000) 11 O 5.146087 1.578175 21.429452 ( 0.0000, 0.0000, 0.0000) 12 O -0.008828 -0.120189 25.707793 ( 0.0000, 0.0000, 0.0000) 13 O 4.447878 1.546043 24.735408 ( 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 3.196271 3.118288 20.175344 ( 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 -0.006558 3.052206 23.448979 ( 0.0000, 0.0000, 0.0000) 23 O 3.196404 3.107032 22.787322 ( 0.0000, 0.0000, 0.0000) 24 O 1.234798 4.671956 21.439361 ( 0.0000, 0.0000, 0.0000) 25 O 5.157916 4.673561 21.437322 ( 0.0000, 0.0000, 0.0000) 26 O 4.430266 4.675947 24.733835 ( 0.0000, 0.0000, 0.0000) 27 O 1.951247 4.680017 24.722243 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194906 6.223053 20.184059 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006634 6.358938 23.270739 ( 0.0000, 0.0000, 0.0000) 37 O 3.196385 6.221411 22.576876 ( 0.0000, 0.0000, 0.0000) 38 O 1.249218 7.810921 21.376650 ( 0.0000, 0.0000, 0.0000) 39 O 5.142028 7.809311 21.374593 ( 0.0000, 0.0000, 0.0000) 40 O -0.002828 6.167314 25.826874 ( 0.0000, 0.0000, 0.0000) 41 O 4.403884 7.717346 24.719783 ( 0.0000, 0.0000, 0.0000) 42 O 1.986018 7.707624 24.711909 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001992 0.032812 21.395042 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195191 1.564625 21.497900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190148 -0.053592 24.933160 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007035 1.440113 24.602306 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002108 3.127535 21.453382 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196132 4.637160 21.466054 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187798 3.202853 24.915951 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001182 6.248886 21.400767 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195496 7.809879 21.464463 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003514 7.608786 24.701578 ( 0.0000, 0.0000, 0.0000) 68 O 3.175839 3.036565 26.605197 ( 0.0000, 0.0000, 0.0000) 69 O 3.184194 0.004398 26.615479 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194822 6.196782 24.553471 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005773 4.626394 24.607432 ( 0.0000, 0.0000, 1.1000) 72 O 1.935136 1.538476 24.729178 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:17:03 -1.78 +inf -516.639350 3 1 -0.0001 iter: 2 18:18:03 -2.55 -2.35 -518.372665 3 1 -0.0007 iter: 3 18:19:03 -2.98 -2.01 -516.418256 2 1 -0.0002 iter: 4 18:20:03 -3.80 -2.86 -516.426840 3 1 -0.0004 iter: 5 18:21:03 -4.14 -2.82 -516.397269 2 1 -0.0005 iter: 6 18:22:04 -4.54 -3.05 -516.392348 2 1 -0.0005 iter: 7 18:23:04 -4.65 -3.13 -516.388439 2 1 -0.0007 iter: 8 18:24:04 -5.14 -3.19 -516.395551 2 1 -0.0001 iter: 9 18:25:04 -5.04 -3.07 -516.387054 2 1 +0.0001 iter: 10 18:26:04 -5.10 -3.22 -516.386086 2 1 +0.0001 iter: 11 18:27:04 -5.00 -3.31 -516.385075 2 1 +0.0001 iter: 12 18:28:04 -4.88 -3.33 -516.384924 2 1 +0.0000 iter: 13 18:29:04 -5.30 -3.51 -516.384491 2 1 -0.0000 iter: 14 18:30:04 -5.33 -3.37 -516.384292 2 1 -0.0000 iter: 15 18:31:04 -5.09 -3.61 -516.384096 2 1 -0.0000 iter: 16 18:32:05 -5.15 -3.69 -516.385124 2 1 -0.0000 iter: 17 18:33:05 -5.86 -3.61 -516.383702 2 1 +0.0000 iter: 18 18:34:05 -5.67 -3.57 -516.384179 2 1 +0.0000 iter: 19 18:35:05 -5.55 -3.78 -516.384280 2 1 +0.0000 iter: 20 18:36:05 -5.79 -3.78 -516.384683 2 1 +0.0000 iter: 21 18:37:05 -5.97 -3.72 -516.383834 2 1 +0.0002 iter: 22 18:38:05 -5.77 -3.50 -516.384197 2 1 +0.0001 iter: 23 18:39:06 -5.89 -3.84 -516.384197 2 1 +0.0002 iter: 24 18:40:06 -6.18 -3.86 -516.384107 2 1 +0.0001 iter: 25 18:41:06 -5.76 -3.90 -516.383294 2 1 +0.0003 iter: 26 18:42:06 -6.17 -3.84 -516.383970 2 1 +0.0000 iter: 27 18:43:06 -6.13 -4.06 -516.383581 2 1 +0.0001 Converged after 27 iterations. Dipole moment: (-54.256772, -37.520609, -0.235784) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000088) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000038) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, -0.000007) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000054) 37 O ( 0.000000, 0.000000, 0.000010) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000021) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, 0.000005) 45 O ( 0.000000, 0.000000, 0.000005) 46 Ru ( 0.000000, 0.000000, 0.000046) 47 Ru ( 0.000000, 0.000000, 0.000013) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000045) 51 Ru ( 0.000000, 0.000000, -0.000040) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000015) 54 Ru ( 0.000000, 0.000000, 0.000048) 55 Ru ( 0.000000, 0.000000, 0.000015) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, -0.000024) 60 Ru ( 0.000000, 0.000000, 0.000046) 61 Ru ( 0.000000, 0.000000, 0.000082) 62 Ru ( 0.000000, 0.000000, 0.000009) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, 0.000011) 66 Ru ( 0.000000, 0.000000, -0.000016) 67 Ru ( 0.000000, 0.000000, 0.000214) 68 O ( 0.000000, 0.000000, 0.000029) 69 O ( 0.000000, 0.000000, -0.000005) 70 Ni ( 0.000000, 0.000000, 0.000088) 71 Ni ( 0.000000, 0.000000, -0.000515) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.610928 Potential: -537.957013 External: +0.000000 XC: -381.243557 Entropy (-ST): -0.450479 Local: +23.431301 -------------------------- Free energy: -516.608821 Extrapolated: -516.383581 Dipole-layer corrected work functions: 5.698554, 6.413901 eV Spin contamination: 0.000872 electrons Fermi level: -6.05623 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11629 0.25625 -6.11629 0.25625 0 338 -6.03508 0.13194 -6.03506 0.13191 0 339 -6.01418 0.10045 -6.01416 0.10042 0 340 -6.01260 0.09824 -6.01259 0.09823 1 337 -6.13162 0.27291 -6.13159 0.27289 1 338 -6.06528 0.18171 -6.06527 0.18170 1 339 -6.04696 0.15126 -6.04695 0.15124 1 340 -6.02010 0.10895 -6.02010 0.10895 No gap Forces in eV/Ang: 0 O 0.00004 0.01996 -0.30004 1 O 0.00030 0.02479 0.58414 2 O -0.45384 -0.00319 -0.68747 3 O 0.45380 -0.00302 -0.68706 4 O -0.00092 -0.05602 0.07257 5 O -0.00392 0.09152 0.09143 6 O 0.02500 0.00605 -0.04364 7 O -0.02580 0.00602 -0.04574 8 O -0.02315 -0.24819 0.14638 9 O -0.01371 -0.00351 -0.05733 10 O -0.01202 -0.02059 -0.01704 11 O 0.01703 -0.02185 -0.02178 12 O 0.00869 0.14828 0.01874 13 O -0.11402 -0.16348 0.05073 14 O -0.00001 -0.00178 -0.35222 15 O 0.00052 -0.03522 0.54011 16 O -0.44445 -0.00426 -0.68755 17 O 0.44458 -0.00407 -0.68740 18 O -0.00350 0.02809 0.04804 19 O -0.00199 -0.08120 0.61789 20 O -0.01229 0.00853 -0.03416 21 O 0.01064 0.00750 -0.03868 22 O 0.00061 -0.12245 0.00349 23 O -0.00353 -0.03453 -0.09683 24 O 0.01186 -0.01184 -0.01271 25 O -0.01298 -0.02997 -0.01666 26 O -0.04768 0.06720 -0.00069 27 O 0.06442 0.06012 0.01296 28 O -0.00064 -0.02619 -0.34561 29 O 0.00124 0.00039 0.64044 30 O -0.44830 0.00617 -0.67803 31 O 0.44837 0.00614 -0.67768 32 O 0.00782 -0.04613 -0.01164 33 O 0.00398 0.06118 0.22757 34 O -0.02207 0.00605 -0.00483 35 O 0.02041 0.00684 -0.00841 36 O 0.00532 -0.02982 -0.09311 37 O 0.00152 0.01048 -0.05743 38 O -0.02494 -0.02582 0.01437 39 O 0.03358 -0.00179 0.00645 40 O -0.01217 0.05848 0.17189 41 O 0.01381 -0.21760 -0.04014 42 O -0.05346 -0.07671 -0.03088 43 O -0.00005 0.02641 1.40956 44 O 0.00017 -0.01544 1.42200 45 O 0.00020 -0.01436 1.33419 46 Ru 0.00017 -0.00307 1.67604 47 Ru -0.00025 -0.01253 -2.39208 48 Ru -0.00101 0.04308 0.32725 49 Ru 0.00163 0.09091 -0.33469 50 Ru -0.00196 0.08056 -0.06486 51 Ru 0.01632 0.01785 -0.09397 52 Ru 0.05512 0.10066 -0.40494 53 Ru -0.00077 0.39607 -0.08364 54 Ru 0.00008 0.00107 1.71421 55 Ru -0.00090 0.11959 -2.35662 56 Ru -0.00199 0.02634 0.33475 57 Ru 0.00136 -0.04795 -0.41655 58 Ru -0.00217 0.12030 0.07315 59 Ru 0.00024 0.02801 0.01112 60 Ru 0.03434 -0.04062 0.13346 61 Ru -0.00003 0.00562 1.68805 62 Ru -0.00068 -0.10747 -2.35407 63 Ru -0.00479 -0.01381 0.37860 64 Ru 0.00196 -0.02602 -0.47703 65 Ru -0.01637 -0.10781 0.08641 66 Ru 0.01212 0.04146 -0.09201 67 Ru -0.01133 0.02979 -0.04882 68 O 0.01621 -0.04172 -0.09202 69 O 0.01899 0.01517 0.45849 70 Ni 0.01596 0.00292 0.02849 71 Ni -0.01018 -0.18408 -0.07704 72 O 0.05997 -0.09089 0.06753 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O Ru O O O 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 3.196365 0.017897 20.175306 ( 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 -0.004074 -0.028954 23.341366 ( 0.0000, 0.0000, 0.0000) 9 O 3.197659 -0.002663 22.761474 ( 0.0000, 0.0000, 0.0000) 10 O 1.244945 1.577824 21.428386 ( 0.0000, 0.0000, 0.0000) 11 O 5.146990 1.577658 21.426763 ( 0.0000, 0.0000, 0.0000) 12 O -0.006375 -0.095471 25.707695 ( 0.0000, 0.0000, 0.0000) 13 O 4.443026 1.542383 24.733377 ( 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 3.195852 3.121739 20.175485 ( 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 -0.008102 3.049995 23.440709 ( 0.0000, 0.0000, 0.0000) 23 O 3.196179 3.107819 22.781494 ( 0.0000, 0.0000, 0.0000) 24 O 1.235030 4.673413 21.439154 ( 0.0000, 0.0000, 0.0000) 25 O 5.156172 4.674043 21.434853 ( 0.0000, 0.0000, 0.0000) 26 O 4.429350 4.679059 24.734032 ( 0.0000, 0.0000, 0.0000) 27 O 1.954273 4.682104 24.724084 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195055 6.222832 20.180928 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007365 6.356229 23.276083 ( 0.0000, 0.0000, 0.0000) 37 O 3.196938 6.224261 22.569980 ( 0.0000, 0.0000, 0.0000) 38 O 1.247560 7.809713 21.379989 ( 0.0000, 0.0000, 0.0000) 39 O 5.144173 7.809384 21.377060 ( 0.0000, 0.0000, 0.0000) 40 O -0.001643 6.189868 25.843230 ( 0.0000, 0.0000, 0.0000) 41 O 4.402980 7.712522 24.718260 ( 0.0000, 0.0000, 0.0000) 42 O 1.984483 7.709974 24.706463 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001717 0.033329 21.396793 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195733 1.566350 21.492595 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191349 -0.049853 24.932766 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006158 1.457614 24.597641 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002475 3.131182 21.450229 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195465 4.639735 21.463689 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190206 3.200860 24.919807 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002063 6.247409 21.406973 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195984 7.812351 21.459236 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004599 7.619747 24.706338 ( 0.0000, 0.0000, 0.0000) 68 O 3.177553 3.030334 26.605061 ( 0.0000, 0.0000, 0.0000) 69 O 3.181946 0.008026 26.623620 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194084 6.197402 24.550129 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005191 4.627064 24.602486 ( 0.0000, 0.0000, 1.1000) 72 O 1.940686 1.538377 24.725405 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:45:44 -2.07 +inf -516.527430 3 1 +0.0003 iter: 2 18:46:44 -2.78 -2.58 -517.612892 4 1 -0.0007 iter: 3 18:47:44 -3.21 -2.10 -516.451324 3 1 +0.0004 iter: 4 18:48:45 -4.07 -2.74 -516.413461 2 1 +0.0004 iter: 5 18:49:45 -4.57 -3.11 -516.408754 2 1 +0.0005 iter: 6 18:50:46 -4.66 -3.16 -516.404502 2 1 +0.0005 iter: 7 18:51:46 -4.65 -3.23 -516.430244 3 1 +0.0005 iter: 8 18:52:46 -4.98 -2.90 -516.402946 2 1 +0.0006 iter: 9 18:53:46 -5.36 -3.40 -516.402779 2 1 +0.0008 iter: 10 18:54:47 -5.10 -3.40 -516.402840 2 1 +0.0001 iter: 11 18:55:47 -5.34 -3.42 -516.403068 2 1 +0.0001 iter: 12 18:56:47 -5.25 -3.23 -516.402984 2 1 +0.0001 iter: 13 18:57:47 -5.18 -3.43 -516.401609 2 1 +0.0002 iter: 14 18:58:47 -5.21 -3.63 -516.401145 2 1 +0.0001 iter: 15 18:59:48 -5.52 -3.76 -516.400740 2 1 +0.0001 iter: 16 19:00:47 -6.06 -3.85 -516.401968 2 1 +0.0001 iter: 17 19:01:47 -5.66 -3.65 -516.400541 2 1 +0.0001 iter: 18 19:02:47 -6.16 -3.83 -516.400632 2 1 +0.0001 iter: 19 19:03:48 -6.19 -3.98 -516.400565 2 1 +0.0001 iter: 20 19:04:48 -6.33 -3.99 -516.400654 2 1 +0.0001 iter: 21 19:05:48 -7.03 -4.14 -516.400618 2 1 +0.0002 Converged after 21 iterations. Dipole moment: (-54.147147, -39.109522, -0.241175) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000134) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000006) 3 O ( 0.000000, 0.000000, 0.000006) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000027) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000007) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000005) 28 O ( 0.000000, 0.000000, 0.000005) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000007) 31 O ( 0.000000, 0.000000, 0.000007) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000037) 37 O ( 0.000000, 0.000000, 0.000009) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, 0.000006) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000003) 46 Ru ( 0.000000, 0.000000, 0.000062) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000022) 51 Ru ( 0.000000, 0.000000, -0.000037) 52 Ru ( 0.000000, 0.000000, -0.000016) 53 Ru ( 0.000000, 0.000000, 0.000027) 54 Ru ( 0.000000, 0.000000, 0.000068) 55 Ru ( 0.000000, 0.000000, -0.000017) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000022) 60 Ru ( 0.000000, 0.000000, 0.000037) 61 Ru ( 0.000000, 0.000000, 0.000112) 62 Ru ( 0.000000, 0.000000, -0.000021) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000015) 67 Ru ( 0.000000, 0.000000, 0.000119) 68 O ( 0.000000, 0.000000, 0.000023) 69 O ( 0.000000, 0.000000, -0.000014) 70 Ni ( 0.000000, 0.000000, 0.000107) 71 Ni ( 0.000000, 0.000000, -0.000341) 72 O ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.129286 Potential: -536.773113 External: +0.000000 XC: -380.967300 Entropy (-ST): -0.450958 Local: +23.435988 -------------------------- Free energy: -516.626097 Extrapolated: -516.400618 Dipole-layer corrected work functions: 5.699123, 6.430827 eV Spin contamination: 0.000690 electrons Fermi level: -6.06498 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12882 0.26064 -6.12882 0.26064 0 338 -6.04616 0.13568 -6.04616 0.13567 0 339 -6.02139 0.09830 -6.02138 0.09828 0 340 -6.01929 0.09542 -6.01929 0.09542 1 337 -6.14003 0.27258 -6.14002 0.27257 1 338 -6.07337 0.18062 -6.07335 0.18059 1 339 -6.05515 0.15034 -6.05512 0.15030 1 340 -6.03069 0.11167 -6.03069 0.11167 No gap Forces in eV/Ang: 0 O -0.00025 0.01984 -0.29959 1 O 0.00044 0.02304 0.57737 2 O -0.45416 -0.00309 -0.68789 3 O 0.45412 -0.00296 -0.68748 4 O -0.00061 -0.00368 0.00197 5 O -0.00034 0.09514 0.11929 6 O 0.01937 0.00619 -0.03524 7 O -0.02036 0.00567 -0.03814 8 O -0.00424 -0.02255 0.03792 9 O -0.00236 0.00378 -0.03433 10 O -0.00783 -0.00024 -0.00234 11 O 0.00957 -0.00047 -0.00230 12 O 0.01319 0.02282 -0.00045 13 O -0.01133 -0.03524 0.01879 14 O -0.00017 -0.00024 -0.34995 15 O 0.00076 -0.03499 0.53829 16 O -0.44392 -0.00461 -0.68824 17 O 0.44406 -0.00441 -0.68814 18 O -0.00127 0.00044 0.00107 19 O -0.00016 -0.07422 0.57937 20 O -0.01010 0.00750 -0.03816 21 O 0.00862 0.00693 -0.04207 22 O 0.00481 0.01160 -0.00510 23 O 0.00181 -0.00696 -0.00561 24 O 0.00339 -0.00461 -0.00146 25 O -0.00632 -0.00813 0.00274 26 O 0.00491 -0.00768 0.00997 27 O 0.00086 -0.01539 0.01006 28 O -0.00039 -0.02390 -0.34873 29 O 0.00141 -0.00073 0.63587 30 O -0.44815 0.00629 -0.67800 31 O 0.44821 0.00615 -0.67777 32 O 0.00221 -0.01034 -0.00225 33 O 0.00211 0.05575 0.29301 34 O -0.02220 0.00685 -0.00855 35 O 0.02073 0.00800 -0.01233 36 O 0.00123 0.00625 0.00703 37 O -0.00123 0.01017 -0.01102 38 O -0.00571 -0.00863 -0.01159 39 O 0.00612 -0.00448 -0.01357 40 O -0.00462 -0.07922 -0.02108 41 O 0.00146 -0.03889 0.01269 42 O -0.00452 -0.01882 0.01645 43 O 0.00015 0.02621 1.40473 44 O 0.00011 -0.01721 1.41657 45 O 0.00061 -0.01361 1.33047 46 Ru 0.00015 -0.00258 1.67856 47 Ru -0.00038 -0.01125 -2.39510 48 Ru -0.00178 0.04345 0.30583 49 Ru 0.00169 0.08426 -0.33599 50 Ru 0.00397 0.02803 -0.01042 51 Ru 0.00218 -0.00249 -0.02041 52 Ru 0.02090 -0.03618 -0.04802 53 Ru -0.00437 0.06790 -0.03881 54 Ru 0.00012 0.00079 1.71423 55 Ru -0.00123 0.11828 -2.36047 56 Ru -0.00222 0.03250 0.32277 57 Ru 0.00181 -0.03862 -0.41336 58 Ru 0.00308 0.01139 0.02669 59 Ru -0.00055 0.00652 0.01747 60 Ru 0.00547 0.03489 -0.04337 61 Ru -0.00005 0.00651 1.69069 62 Ru -0.00110 -0.10532 -2.35734 63 Ru -0.00477 -0.01358 0.34404 64 Ru 0.00191 -0.03139 -0.45856 65 Ru -0.00369 -0.02014 -0.01986 66 Ru 0.00111 -0.01274 -0.02118 67 Ru -0.00330 -0.04024 -0.01489 68 O 0.00014 0.00019 0.02937 69 O 0.01619 -0.02010 0.04991 70 Ni -0.00074 0.00298 0.01601 71 Ni -0.00249 -0.03316 0.02193 72 O 0.00870 -0.01640 0.02432 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O Ru O O O 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 3.196354 0.017772 20.175321 ( 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 -0.004134 -0.029349 23.341753 ( 0.0000, 0.0000, 0.0000) 9 O 3.197631 -0.002648 22.761183 ( 0.0000, 0.0000, 0.0000) 10 O 1.244953 1.577839 21.428395 ( 0.0000, 0.0000, 0.0000) 11 O 5.147000 1.577674 21.426775 ( 0.0000, 0.0000, 0.0000) 12 O -0.006228 -0.095035 25.707880 ( 0.0000, 0.0000, 0.0000) 13 O 4.442917 1.542086 24.733574 ( 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 3.195833 3.121761 20.175448 ( 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 -0.008067 3.049939 23.440732 ( 0.0000, 0.0000, 0.0000) 23 O 3.196194 3.107758 22.781451 ( 0.0000, 0.0000, 0.0000) 24 O 1.235040 4.673458 21.439185 ( 0.0000, 0.0000, 0.0000) 25 O 5.156140 4.674042 21.434925 ( 0.0000, 0.0000, 0.0000) 26 O 4.429436 4.678826 24.734233 ( 0.0000, 0.0000, 0.0000) 27 O 1.954210 4.681873 24.724258 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195077 6.222693 20.180828 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007356 6.356215 23.276209 ( 0.0000, 0.0000, 0.0000) 37 O 3.196926 6.224336 22.569783 ( 0.0000, 0.0000, 0.0000) 38 O 1.247559 7.809738 21.379898 ( 0.0000, 0.0000, 0.0000) 39 O 5.144183 7.809476 21.376941 ( 0.0000, 0.0000, 0.0000) 40 O -0.001691 6.189484 25.843056 ( 0.0000, 0.0000, 0.0000) 41 O 4.403020 7.712487 24.718589 ( 0.0000, 0.0000, 0.0000) 42 O 1.984492 7.710088 24.706871 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001686 0.033602 21.396729 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195744 1.566294 21.492493 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191534 -0.050156 24.933110 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006215 1.457688 24.597590 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002440 3.131302 21.450656 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195488 4.639742 21.463980 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190189 3.201290 24.919615 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002086 6.247387 21.406645 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195983 7.812028 21.459154 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004600 7.619267 24.706133 ( 0.0000, 0.0000, 0.0000) 68 O 3.177533 3.030300 26.605344 ( 0.0000, 0.0000, 0.0000) 69 O 3.182122 0.007745 26.624051 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194109 6.197324 24.550273 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005237 4.626817 24.602674 ( 0.0000, 0.0000, 1.1000) 72 O 1.940757 1.538302 24.725632 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:08:25 -3.55 +inf -517.595309 3 1 -0.0006 iter: 2 19:09:25 -2.35 -2.10 -533.774895 3 1 +0.0000 iter: 3 19:10:25 -2.63 -1.48 -516.442527 3 1 -0.0001 iter: 4 19:11:26 -3.40 -2.96 -516.422352 2 1 -0.0001 iter: 5 19:12:26 -3.94 -3.18 -516.409423 2 1 -0.0001 iter: 6 19:13:26 -4.47 -3.41 -516.404055 3 1 -0.0002 iter: 7 19:14:27 -5.03 -3.29 -516.402221 2 1 -0.0001 iter: 8 19:15:27 -5.39 -3.60 -516.401461 2 1 -0.0001 iter: 9 19:16:27 -5.51 -3.62 -516.401189 2 1 -0.0002 iter: 10 19:17:27 -6.00 -3.95 -516.401068 2 1 -0.0001 iter: 11 19:18:27 -6.11 -3.99 -516.401376 2 1 -0.0000 iter: 12 19:19:27 -6.85 -4.09 -516.401092 2 1 +0.0001 Converged after 12 iterations. Dipole moment: (-54.150080, -39.075180, -0.240806) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000020) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000039) 37 O ( 0.000000, 0.000000, 0.000010) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 Ru ( 0.000000, 0.000000, 0.000040) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000022) 51 Ru ( 0.000000, 0.000000, -0.000040) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000026) 54 Ru ( 0.000000, 0.000000, 0.000046) 55 Ru ( 0.000000, 0.000000, -0.000012) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000008) 59 Ru ( 0.000000, 0.000000, -0.000027) 60 Ru ( 0.000000, 0.000000, 0.000031) 61 Ru ( 0.000000, 0.000000, 0.000079) 62 Ru ( 0.000000, 0.000000, -0.000014) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000018) 66 Ru ( 0.000000, 0.000000, -0.000022) 67 Ru ( 0.000000, 0.000000, 0.000096) 68 O ( 0.000000, 0.000000, 0.000018) 69 O ( 0.000000, 0.000000, -0.000007) 70 Ni ( 0.000000, 0.000000, 0.000145) 71 Ni ( 0.000000, 0.000000, -0.000399) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.797135 Potential: -537.387228 External: +0.000000 XC: -381.032943 Entropy (-ST): -0.450343 Local: +23.447115 -------------------------- Free energy: -516.626263 Extrapolated: -516.401092 Dipole-layer corrected work functions: 5.700136, 6.430721 eV Spin contamination: 0.000720 electrons Fermi level: -6.06543 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12875 0.26004 -6.12875 0.26005 0 338 -6.04614 0.13491 -6.04614 0.13490 0 339 -6.02171 0.09812 -6.02170 0.09810 0 340 -6.01954 0.09514 -6.01954 0.09514 1 337 -6.14091 0.27300 -6.14090 0.27299 1 338 -6.07400 0.18092 -6.07399 0.18090 1 339 -6.05586 0.15077 -6.05585 0.15074 1 340 -6.03108 0.11157 -6.03108 0.11157 No gap Forces in eV/Ang: 0 O -0.00015 0.01981 -0.29595 1 O 0.00050 0.02337 0.58355 2 O -0.45408 -0.00300 -0.68769 3 O 0.45406 -0.00290 -0.68730 4 O 0.00018 -0.01558 0.02296 5 O -0.00153 0.10207 0.12297 6 O 0.02063 0.00658 -0.03946 7 O -0.02134 0.00623 -0.04270 8 O -0.00451 -0.09266 0.03857 9 O -0.00509 0.00071 -0.04799 10 O -0.00393 -0.00336 -0.00425 11 O 0.00702 -0.00500 -0.00551 12 O 0.02577 0.08628 0.01643 13 O -0.04605 -0.07263 0.00521 14 O -0.00008 -0.00122 -0.34894 15 O 0.00080 -0.03567 0.54405 16 O -0.44427 -0.00450 -0.68823 17 O 0.44441 -0.00428 -0.68812 18 O -0.00093 0.00769 0.01736 19 O -0.00103 -0.07338 0.58698 20 O -0.01207 0.00956 -0.03436 21 O 0.01056 0.00886 -0.03877 22 O 0.00493 -0.02173 -0.01870 23 O -0.00056 -0.01113 -0.02814 24 O 0.00287 -0.00310 -0.00098 25 O -0.00850 -0.01034 0.00043 26 O -0.01796 0.01314 0.00932 27 O 0.02987 0.00495 0.00961 28 O -0.00031 -0.02285 -0.34083 29 O 0.00140 -0.00025 0.63960 30 O -0.44814 0.00614 -0.67830 31 O 0.44818 0.00601 -0.67806 32 O 0.00302 -0.01970 -0.00169 33 O 0.00203 0.05264 0.28593 34 O -0.02373 0.00577 -0.00872 35 O 0.02237 0.00688 -0.01287 36 O 0.00177 0.01233 -0.02581 37 O -0.00111 0.01884 -0.01795 38 O -0.00978 -0.01093 0.00730 39 O 0.01138 -0.00198 0.00320 40 O -0.00468 -0.01043 0.01259 41 O 0.00661 -0.07945 -0.01909 42 O -0.01930 -0.02794 -0.01456 43 O 0.00007 0.02609 1.40340 44 O 0.00014 -0.01709 1.41541 45 O 0.00045 -0.01360 1.33070 46 Ru 0.00016 -0.00253 1.67036 47 Ru -0.00044 -0.01133 -2.38809 48 Ru -0.00147 0.03833 0.30211 49 Ru 0.00123 0.08244 -0.32841 50 Ru -0.00240 -0.00108 -0.01622 51 Ru 0.00284 0.00371 -0.01051 52 Ru 0.00218 0.03540 -0.09336 53 Ru 0.00517 0.04394 -0.01962 54 Ru 0.00015 0.00081 1.70661 55 Ru -0.00125 0.11917 -2.35446 56 Ru -0.00229 0.03803 0.32411 57 Ru 0.00153 -0.03249 -0.40306 58 Ru -0.00023 0.01189 0.01485 59 Ru 0.00080 -0.00769 -0.00135 60 Ru -0.00051 -0.00953 0.00505 61 Ru -0.00004 0.00643 1.68198 62 Ru -0.00108 -0.10616 -2.35087 63 Ru -0.00449 -0.01702 0.35842 64 Ru 0.00151 -0.03629 -0.45719 65 Ru -0.00036 -0.01486 0.01525 66 Ru 0.00122 0.01712 -0.00329 67 Ru 0.00375 -0.00930 -0.02172 68 O -0.00188 -0.01109 0.01439 69 O 0.01157 0.00429 0.11488 70 Ni 0.00585 -0.00120 0.01202 71 Ni -0.00384 -0.03684 -0.02258 72 O 0.03514 -0.03630 0.01417 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.195848 0.010784 20.176169 ( 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 -0.008546 -0.052598 23.363977 ( 0.0000, 0.0000, 0.0000) 9 O 3.196307 -0.001375 22.743431 ( 0.0000, 0.0000, 0.0000) 10 O 1.244973 1.578501 21.427607 ( 0.0000, 0.0000, 0.0000) 11 O 5.148131 1.578146 21.425594 ( 0.0000, 0.0000, 0.0000) 12 O 0.002787 -0.058068 25.716766 ( 0.0000, 0.0000, 0.0000) 13 O 4.434668 1.525338 24.740807 ( 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 3.194705 3.124962 20.173975 ( 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 -0.007266 3.046568 23.435830 ( 0.0000, 0.0000, 0.0000) 23 O 3.196758 3.105341 22.775709 ( 0.0000, 0.0000, 0.0000) 24 O 1.235609 4.676510 21.440535 ( 0.0000, 0.0000, 0.0000) 25 O 5.153465 4.674267 21.436777 ( 0.0000, 0.0000, 0.0000) 26 O 4.432580 4.669869 24.743868 ( 0.0000, 0.0000, 0.0000) 27 O 1.953733 4.672131 24.733625 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196233 6.216049 20.174444 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007351 6.354558 23.285343 ( 0.0000, 0.0000, 0.0000) 37 O 3.196687 6.230159 22.556665 ( 0.0000, 0.0000, 0.0000) 38 O 1.246345 7.809935 21.377974 ( 0.0000, 0.0000, 0.0000) 39 O 5.146123 7.813654 21.373149 ( 0.0000, 0.0000, 0.0000) 40 O -0.003140 6.185407 25.844032 ( 0.0000, 0.0000, 0.0000) 41 O 4.404235 7.707558 24.732277 ( 0.0000, 0.0000, 0.0000) 42 O 1.983893 7.716860 24.721677 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000129 0.045582 21.395002 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196553 1.564964 21.484691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200305 -0.061145 24.949095 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007989 1.470919 24.592084 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001087 3.138575 21.467627 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196085 4.641240 21.475465 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190728 3.219072 24.912551 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003618 6.245716 21.396055 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196241 7.799369 21.452575 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005088 7.604509 24.700248 ( 0.0000, 0.0000, 0.0000) 68 O 3.177506 3.024689 26.619459 ( 0.0000, 0.0000, 0.0000) 69 O 3.188932 -0.002533 26.648714 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194798 6.194081 24.554581 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.006985 4.616493 24.607670 ( 0.0000, 0.0000, 1.1000) 72 O 1.947877 1.534464 24.733264 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:22:05 -1.53 +inf -518.932035 3 1 +0.0002 iter: 2 19:23:05 -1.64 -1.86 -559.719414 4 1 -0.0001 iter: 3 19:24:06 -1.88 -1.35 -516.688786 4 1 +0.0003 iter: 4 19:25:06 -2.73 -2.38 -516.427091 3 1 +0.0004 iter: 5 19:26:06 -3.26 -2.71 -516.378679 3 1 +0.0005 iter: 6 19:27:06 -3.32 -2.79 -516.397773 3 1 +0.0006 iter: 7 19:28:06 -4.29 -2.62 -516.367528 2 1 +0.0007 iter: 8 19:29:06 -4.05 -2.80 -516.345910 3 1 +0.0011 iter: 9 19:30:06 -4.04 -2.84 -516.334648 2 1 +0.0009 iter: 10 19:31:06 -4.61 -3.02 -516.333711 2 1 +0.0004 iter: 11 19:32:07 -5.00 -3.12 -516.333575 2 1 +0.0007 iter: 12 19:33:07 -4.86 -3.10 -516.336153 2 1 +0.0008 iter: 13 19:34:07 -5.16 -3.13 -516.332978 2 1 +0.0011 iter: 14 19:35:07 -4.95 -3.19 -516.332535 2 1 +0.0001 iter: 15 19:36:07 -4.68 -3.28 -516.330394 2 1 -0.0000 iter: 16 19:37:07 -4.82 -3.33 -516.332538 2 1 -0.0000 iter: 17 19:38:07 -4.91 -3.32 -516.328735 2 1 -0.0001 iter: 18 19:39:08 -4.99 -3.54 -516.328820 2 1 +0.0001 iter: 19 19:40:08 -5.08 -3.68 -516.328341 2 1 -0.0000 iter: 20 19:41:08 -5.53 -3.66 -516.329166 2 1 +0.0003 iter: 21 19:42:07 -6.02 -3.69 -516.328527 2 1 +0.0001 iter: 22 19:43:07 -6.31 -3.72 -516.328760 2 1 +0.0005 iter: 23 19:44:08 -6.56 -3.78 -516.328650 2 1 +0.0003 iter: 24 19:45:08 -6.85 -3.76 -516.329003 2 1 +0.0007 iter: 25 19:46:08 -6.97 -3.81 -516.328706 2 1 +0.0005 iter: 26 19:47:08 -6.67 -3.81 -516.328789 2 1 +0.0010 iter: 27 19:48:08 -6.34 -3.87 -516.328591 2 1 +0.0005 iter: 28 19:49:08 -6.20 -3.88 -516.328999 2 1 +0.0012 iter: 29 19:50:08 -6.29 -3.93 -516.328485 2 1 +0.0004 iter: 30 19:51:08 -6.05 -3.95 -516.328597 2 1 +0.0012 iter: 31 19:52:09 -6.08 -4.07 -516.328476 2 1 -0.0000 Converged after 31 iterations. Dipole moment: (-54.283964, -38.976621, -0.263817) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000048) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000007) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000008) 9 O ( 0.000000, 0.000000, -0.000009) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000024) 13 O ( 0.000000, 0.000000, 0.000005) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000007) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000008) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000028) 37 O ( 0.000000, 0.000000, 0.000006) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000115) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, 0.000011) 43 O ( 0.000000, 0.000000, -0.000027) 44 O ( 0.000000, 0.000000, -0.000029) 45 O ( 0.000000, 0.000000, -0.000028) 46 Ru ( 0.000000, 0.000000, 0.000025) 47 Ru ( 0.000000, 0.000000, -0.000107) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000055) 51 Ru ( 0.000000, 0.000000, -0.000048) 52 Ru ( 0.000000, 0.000000, 0.000019) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, 0.000015) 55 Ru ( 0.000000, 0.000000, -0.000121) 56 Ru ( 0.000000, 0.000000, 0.000010) 57 Ru ( 0.000000, 0.000000, -0.000009) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000043) 60 Ru ( 0.000000, 0.000000, 0.000034) 61 Ru ( 0.000000, 0.000000, 0.000048) 62 Ru ( 0.000000, 0.000000, -0.000113) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, -0.000011) 66 Ru ( 0.000000, 0.000000, -0.000026) 67 Ru ( 0.000000, 0.000000, 0.000308) 68 O ( 0.000000, 0.000000, 0.000019) 69 O ( 0.000000, 0.000000, 0.000014) 70 Ni ( 0.000000, 0.000000, 0.000218) 71 Ni ( 0.000000, 0.000000, -0.000230) 72 O ( 0.000000, 0.000000, 0.000005) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +375.731069 Potential: -534.786526 External: +0.000000 XC: -380.509347 Entropy (-ST): -0.449428 Local: +23.461042 -------------------------- Free energy: -516.553190 Extrapolated: -516.328476 Dipole-layer corrected work functions: 5.700112, 6.500509 eV Spin contamination: 0.001132 electrons Fermi level: -6.10031 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16904 0.26604 -6.16899 0.26599 0 338 -6.08149 0.13567 -6.08146 0.13562 0 339 -6.05853 0.10082 -6.05856 0.10085 0 340 -6.05600 0.09730 -6.05595 0.09723 1 337 -6.17550 0.27271 -6.17559 0.27280 1 338 -6.10645 0.17688 -6.10643 0.17685 1 339 -6.09067 0.15064 -6.09066 0.15063 1 340 -6.06419 0.10895 -6.06421 0.10898 No gap Forces in eV/Ang: 0 O -0.00071 0.02839 -0.30031 1 O 0.00105 0.02364 0.57101 2 O -0.45136 -0.00243 -0.69333 3 O 0.45160 -0.00272 -0.69313 4 O -0.00078 0.02143 -0.01439 5 O 0.00847 0.15860 0.12415 6 O 0.01715 0.00190 -0.03277 7 O -0.01803 0.00217 -0.03713 8 O 0.00155 0.34558 -0.44796 9 O 0.02735 -0.15995 0.13443 10 O 0.01911 0.08406 0.04533 11 O 0.00163 0.08392 0.04801 12 O -0.05756 -0.54420 -0.24075 13 O 0.20727 0.24468 -0.04473 14 O -0.00016 0.00251 -0.34098 15 O 0.00179 -0.04024 0.54481 16 O -0.44087 -0.00430 -0.69581 17 O 0.44116 -0.00419 -0.69542 18 O 0.01327 -0.01020 0.04560 19 O 0.00211 -0.04786 0.66809 20 O 0.00478 0.00628 -0.04681 21 O -0.00623 0.00649 -0.05064 22 O -0.01867 0.08784 0.07549 23 O -0.00357 0.00105 0.20526 24 O 0.01822 -0.00404 0.02330 25 O 0.03234 0.03173 0.01491 26 O 0.05377 0.38027 -0.14429 27 O -0.06189 0.38269 -0.12855 28 O 0.00070 -0.01391 -0.34405 29 O 0.00087 -0.00072 0.63738 30 O -0.44598 0.00548 -0.68350 31 O 0.44545 0.00552 -0.68359 32 O -0.01029 -0.02797 0.10752 33 O -0.00408 0.04524 0.23076 34 O -0.02646 0.00446 -0.00580 35 O 0.02674 0.00481 -0.00892 36 O -0.01148 -0.13496 -0.47219 37 O 0.01087 -0.15656 0.43973 38 O -0.04809 0.01700 -0.02872 39 O 0.03607 -0.03624 -0.01941 40 O 0.00843 -0.08136 0.06523 41 O 0.03306 -0.14026 -0.07045 42 O 0.00618 -0.28879 -0.07340 43 O 0.00080 0.02751 1.40112 44 O -0.00014 -0.01898 1.42030 45 O 0.00051 -0.01363 1.33109 46 Ru 0.00028 -0.00288 1.67679 47 Ru -0.00105 -0.02146 -2.39524 48 Ru -0.00330 0.03019 0.30658 49 Ru -0.00089 0.10706 -0.30386 50 Ru -0.03094 -0.40678 0.16229 51 Ru -0.00289 -0.01610 0.00858 52 Ru -0.18890 0.38339 0.33180 53 Ru 0.08086 -0.52956 0.27712 54 Ru 0.00008 0.00150 1.70830 55 Ru -0.00133 0.12727 -2.37132 56 Ru -0.00557 0.07324 0.33843 57 Ru 0.00231 -0.10843 -0.39528 58 Ru -0.01905 -0.10867 -0.37002 59 Ru -0.02459 -0.14616 -0.40847 60 Ru -0.05602 -0.93453 1.02393 61 Ru 0.00017 0.00819 1.68579 62 Ru -0.00077 -0.10168 -2.35869 63 Ru -0.00272 -0.03543 0.30572 64 Ru -0.00169 -0.02750 -0.45549 65 Ru 0.02122 0.16062 0.25298 66 Ru -0.00512 0.39966 -0.05448 67 Ru 0.05014 0.76196 0.34670 68 O 0.02723 0.17359 -0.91526 69 O 0.02658 -0.03422 -0.33979 70 Ni -0.04045 0.15003 0.00478 71 Ni 0.02929 -0.07906 0.04418 72 O -0.10690 0.05245 -0.05496 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196306 0.017080 20.175488 ( 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 -0.004531 -0.031412 23.343561 ( 0.0000, 0.0000, 0.0000) 9 O 3.197496 -0.002651 22.759530 ( 0.0000, 0.0000, 0.0000) 10 O 1.244948 1.578004 21.428364 ( 0.0000, 0.0000, 0.0000) 11 O 5.147141 1.577827 21.426718 ( 0.0000, 0.0000, 0.0000) 12 O -0.005332 -0.092173 25.708617 ( 0.0000, 0.0000, 0.0000) 13 O 4.442263 1.540498 24.734433 ( 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 3.195742 3.122024 20.175409 ( 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 -0.007945 3.049530 23.440410 ( 0.0000, 0.0000, 0.0000) 23 O 3.196254 3.107445 22.781081 ( 0.0000, 0.0000, 0.0000) 24 O 1.235133 4.673719 21.439325 ( 0.0000, 0.0000, 0.0000) 25 O 5.155920 4.674053 21.435176 ( 0.0000, 0.0000, 0.0000) 26 O 4.429686 4.678236 24.735085 ( 0.0000, 0.0000, 0.0000) 27 O 1.954210 4.681198 24.725063 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195197 6.221953 20.180407 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007349 6.356092 23.276425 ( 0.0000, 0.0000, 0.0000) 37 O 3.196901 6.224734 22.568974 ( 0.0000, 0.0000, 0.0000) 38 O 1.247372 7.809774 21.379623 ( 0.0000, 0.0000, 0.0000) 39 O 5.144427 7.809849 21.376488 ( 0.0000, 0.0000, 0.0000) 40 O -0.001888 6.188420 25.842744 ( 0.0000, 0.0000, 0.0000) 41 O 4.403221 7.711915 24.719908 ( 0.0000, 0.0000, 0.0000) 42 O 1.984385 7.710561 24.708377 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001562 0.034472 21.396704 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195823 1.566115 21.491745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192271 -0.050843 24.934513 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006306 1.458450 24.597317 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002304 3.131908 21.452168 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195534 4.639690 21.464873 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190148 3.202239 24.919619 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002204 6.247314 21.405848 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195998 7.811143 21.458595 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004569 7.618186 24.705623 ( 0.0000, 0.0000, 0.0000) 68 O 3.177512 3.029926 26.606035 ( 0.0000, 0.0000, 0.0000) 69 O 3.182934 0.006692 26.626545 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194164 6.197190 24.550874 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005406 4.625475 24.603230 ( 0.0000, 0.0000, 1.1000) 72 O 1.941320 1.537876 24.726614 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:54:47 -1.62 +inf -520.102832 4 1 -0.0002 iter: 2 19:55:47 -1.69 -1.90 -552.011208 5 1 -0.0002 iter: 3 19:56:48 -2.06 -1.37 -516.651757 4 1 -0.0000 iter: 4 19:57:48 -2.84 -2.47 -516.575433 3 1 -0.0001 iter: 5 19:58:48 -3.48 -2.55 -516.456058 3 1 -0.0000 iter: 6 19:59:48 -3.69 -2.77 -516.425371 3 1 -0.0001 iter: 7 20:00:48 -4.11 -2.85 -516.445625 3 1 -0.0001 iter: 8 20:01:48 -4.37 -2.79 -516.414934 3 1 -0.0002 iter: 9 20:02:48 -4.69 -2.92 -516.410222 2 1 +0.0000 iter: 10 20:03:48 -4.69 -3.09 -516.407168 2 1 +0.0003 iter: 11 20:04:48 -4.67 -3.17 -516.406648 2 1 -0.0007 iter: 12 20:05:48 -5.03 -3.18 -516.406455 2 1 -0.0008 iter: 13 20:06:48 -4.90 -3.08 -516.405739 2 1 -0.0008 iter: 14 20:07:49 -4.75 -3.22 -516.404686 2 1 -0.0011 iter: 15 20:08:48 -4.75 -3.28 -516.404746 2 1 -0.0003 iter: 16 20:09:48 -4.69 -3.32 -516.421333 3 1 -0.0003 iter: 17 20:10:49 -4.81 -2.90 -516.402763 2 1 -0.0005 iter: 18 20:11:49 -5.15 -3.52 -516.402070 2 1 -0.0007 iter: 19 20:12:49 -5.29 -3.64 -516.401782 2 1 -0.0003 iter: 20 20:13:49 -5.54 -3.72 -516.401340 2 1 -0.0001 iter: 21 20:14:50 -5.98 -3.53 -516.402216 2 1 -0.0003 iter: 22 20:15:50 -6.10 -3.66 -516.401514 2 1 -0.0001 iter: 23 20:16:50 -6.04 -3.85 -516.401486 2 1 -0.0003 iter: 24 20:17:50 -6.28 -3.88 -516.401248 2 1 +0.0001 iter: 25 20:18:50 -6.74 -3.85 -516.401857 2 1 -0.0002 iter: 26 20:19:50 -6.52 -3.81 -516.401490 2 1 +0.0004 iter: 27 20:20:50 -6.15 -3.97 -516.401474 2 1 +0.0001 iter: 28 20:21:51 -6.07 -4.02 -516.401234 2 1 +0.0009 Converged after 28 iterations. Dipole moment: (-54.172351, -39.003662, -0.243023) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000502) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000007) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000007) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000015) 37 O ( 0.000000, 0.000000, 0.000009) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000020) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000021) 44 O ( 0.000000, 0.000000, 0.000021) 45 O ( 0.000000, 0.000000, 0.000020) 46 Ru ( 0.000000, 0.000000, 0.000023) 47 Ru ( 0.000000, 0.000000, 0.000086) 48 Ru ( 0.000000, 0.000000, 0.000007) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000016) 51 Ru ( 0.000000, 0.000000, -0.000025) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000009) 54 Ru ( 0.000000, 0.000000, 0.000022) 55 Ru ( 0.000000, 0.000000, 0.000078) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000012) 59 Ru ( 0.000000, 0.000000, -0.000029) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, 0.000036) 62 Ru ( 0.000000, 0.000000, 0.000075) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000012) 66 Ru ( 0.000000, 0.000000, -0.000014) 67 Ru ( 0.000000, 0.000000, 0.000070) 68 O ( 0.000000, 0.000000, 0.000008) 69 O ( 0.000000, 0.000000, 0.000003) 70 Ni ( 0.000000, 0.000000, 0.000102) 71 Ni ( 0.000000, 0.000000, -0.000160) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.765001 Potential: -536.464139 External: +0.000000 XC: -380.922432 Entropy (-ST): -0.450990 Local: +23.445831 -------------------------- Free energy: -516.626729 Extrapolated: -516.401234 Dipole-layer corrected work functions: 5.699864, 6.437174 eV Spin contamination: 0.000322 electrons Fermi level: -6.06852 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13277 0.26110 -6.13276 0.26109 0 338 -6.04977 0.13579 -6.04976 0.13577 0 339 -6.02512 0.09855 -6.02506 0.09848 0 340 -6.02286 0.09545 -6.02285 0.09543 1 337 -6.14344 0.27245 -6.14335 0.27236 1 338 -6.07671 0.18029 -6.07669 0.18025 1 339 -6.05873 0.15040 -6.05870 0.15036 1 340 -6.03410 0.11146 -6.03404 0.11137 No gap Forces in eV/Ang: 0 O -0.00003 0.01388 -0.30008 1 O 0.00049 0.02303 0.57821 2 O -0.45449 -0.00306 -0.68907 3 O 0.45450 -0.00293 -0.68870 4 O -0.00110 -0.00653 0.00242 5 O 0.00013 0.11104 0.12242 6 O 0.02095 0.00657 -0.03839 7 O -0.02170 0.00604 -0.04155 8 O -0.00379 -0.11937 0.05599 9 O -0.00671 0.01039 -0.07065 10 O -0.00815 -0.02277 0.00271 11 O 0.01059 -0.02398 0.00098 12 O 0.02470 0.13197 0.05022 13 O -0.02937 -0.10801 0.01541 14 O -0.00017 0.00247 -0.34966 15 O 0.00089 -0.03553 0.53816 16 O -0.44403 -0.00438 -0.68937 17 O 0.44415 -0.00414 -0.68925 18 O -0.00176 -0.00604 0.00305 19 O -0.00050 -0.06946 0.55881 20 O -0.01020 0.00797 -0.04118 21 O 0.00881 0.00734 -0.04524 22 O 0.00332 -0.03328 -0.04810 23 O 0.00225 0.00502 -0.00618 24 O -0.00650 -0.01175 0.00193 25 O -0.00500 -0.01735 0.00441 26 O -0.02354 -0.03688 0.01196 27 O 0.05003 -0.04501 0.01735 28 O -0.00014 -0.01803 -0.34839 29 O 0.00139 -0.00018 0.63538 30 O -0.44818 0.00610 -0.67915 31 O 0.44819 0.00593 -0.67887 32 O 0.00332 0.00317 -0.00832 33 O 0.00141 0.05107 0.30088 34 O -0.02231 0.00608 -0.01257 35 O 0.02092 0.00734 -0.01635 36 O 0.00417 0.03385 0.04287 37 O -0.00106 0.02539 -0.07725 38 O 0.00032 -0.02048 -0.00022 39 O 0.00127 -0.01287 -0.00647 40 O -0.00279 -0.01301 0.03111 41 O 0.00295 -0.05152 0.01393 42 O -0.01618 -0.00937 0.01388 43 O 0.00008 0.02585 1.40451 44 O 0.00015 -0.01738 1.41800 45 O 0.00049 -0.01303 1.33026 46 Ru 0.00017 -0.00192 1.68152 47 Ru -0.00053 -0.01120 -2.39635 48 Ru -0.00215 0.03909 0.29716 49 Ru 0.00118 0.08922 -0.33593 50 Ru -0.00718 -0.02523 -0.02062 51 Ru 0.00187 -0.00693 0.01261 52 Ru -0.00812 0.05989 -0.06528 53 Ru 0.01255 0.00257 0.02004 54 Ru 0.00012 0.00070 1.71434 55 Ru -0.00121 0.11854 -2.36277 56 Ru -0.00306 0.03738 0.32261 57 Ru 0.00172 -0.04729 -0.41684 58 Ru -0.00279 -0.00248 0.00547 59 Ru 0.00193 -0.00878 -0.02573 60 Ru -0.00643 -0.02518 -0.00269 61 Ru -0.00007 0.00606 1.69325 62 Ru -0.00104 -0.10564 -2.35909 63 Ru -0.00408 -0.01723 0.35158 64 Ru 0.00134 -0.02864 -0.47038 65 Ru 0.00582 -0.00634 0.01213 66 Ru -0.00072 0.03061 0.00461 67 Ru 0.00966 0.01453 -0.05497 68 O 0.00031 -0.02202 0.03406 69 O 0.01370 -0.00878 0.07614 70 Ni 0.00701 0.00245 0.03944 71 Ni -0.00391 -0.05115 0.00860 72 O 0.02264 -0.03867 0.01868 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196235 0.016475 20.175378 ( 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 -0.004987 -0.033885 23.345859 ( 0.0000, 0.0000, 0.0000) 9 O 3.197332 -0.002493 22.757296 ( 0.0000, 0.0000, 0.0000) 10 O 1.244842 1.577958 21.428420 ( 0.0000, 0.0000, 0.0000) 11 O 5.147408 1.577771 21.426735 ( 0.0000, 0.0000, 0.0000) 12 O -0.004364 -0.088388 25.709753 ( 0.0000, 0.0000, 0.0000) 13 O 4.441836 1.538216 24.735506 ( 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 3.195627 3.122135 20.175189 ( 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 -0.007837 3.049100 23.439606 ( 0.0000, 0.0000, 0.0000) 23 O 3.196364 3.107288 22.780931 ( 0.0000, 0.0000, 0.0000) 24 O 1.235136 4.673872 21.439501 ( 0.0000, 0.0000, 0.0000) 25 O 5.155684 4.673948 21.435498 ( 0.0000, 0.0000, 0.0000) 26 O 4.429921 4.676953 24.736101 ( 0.0000, 0.0000, 0.0000) 27 O 1.954478 4.679770 24.726108 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195335 6.221405 20.179890 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007299 6.356218 23.277574 ( 0.0000, 0.0000, 0.0000) 37 O 3.196873 6.225285 22.567361 ( 0.0000, 0.0000, 0.0000) 38 O 1.247252 7.809623 21.379181 ( 0.0000, 0.0000, 0.0000) 39 O 5.144615 7.810054 21.375816 ( 0.0000, 0.0000, 0.0000) 40 O -0.002071 6.187012 25.842675 ( 0.0000, 0.0000, 0.0000) 41 O 4.403361 7.711423 24.721820 ( 0.0000, 0.0000, 0.0000) 42 O 1.984339 7.711142 24.710408 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001472 0.035119 21.396608 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195921 1.565828 21.491034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193008 -0.051322 24.936326 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006290 1.459250 24.597293 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002185 3.132474 21.453671 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195582 4.639647 21.465550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190084 3.202816 24.919570 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002279 6.247213 21.405183 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196006 7.810422 21.457880 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004465 7.617309 24.704965 ( 0.0000, 0.0000, 0.0000) 68 O 3.177538 3.029352 26.607025 ( 0.0000, 0.0000, 0.0000) 69 O 3.183912 0.005315 26.628870 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194212 6.197084 24.551891 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005586 4.623736 24.604293 ( 0.0000, 0.0000, 1.1000) 72 O 1.941765 1.537319 24.727765 ( 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 20:24:30 -3.24 +inf -517.716581 2 1 +0.0001 iter: 2 20:25:30 -2.29 -2.08 -534.807096 3 1 +0.0001 iter: 3 20:26:31 -2.51 -1.47 -516.443332 3 1 +0.0006 iter: 4 20:27:31 -3.28 -2.93 -516.420261 2 1 +0.0007 iter: 5 20:28:31 -3.80 -3.18 -516.407709 2 1 +0.0010 iter: 6 20:29:31 -4.33 -3.43 -516.402861 2 1 +0.0003 iter: 7 20:30:31 -4.84 -3.37 -516.402472 2 1 -0.0001 iter: 8 20:31:31 -5.32 -3.67 -516.401436 2 1 -0.0001 iter: 9 20:32:32 -5.30 -3.57 -516.401109 2 1 -0.0001 iter: 10 20:33:32 -5.63 -3.90 -516.401137 2 1 -0.0001 iter: 11 20:34:33 -6.16 -3.98 -516.401111 2 1 -0.0001 iter: 12 20:35:33 -6.37 -4.05 -516.401210 2 1 +0.0000 Converged after 12 iterations. Dipole moment: (-54.207303, -38.971416, -0.245161) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000024) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000017) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000014) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 Ru ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000012) 51 Ru ( 0.000000, 0.000000, -0.000020) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, 0.000006) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000021) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, 0.000017) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000012) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, 0.000060) 68 O ( 0.000000, 0.000000, 0.000008) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000062) 71 Ni ( 0.000000, 0.000000, -0.000191) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.320536 Potential: -537.014551 External: +0.000000 XC: -380.930873 Entropy (-ST): -0.449452 Local: +23.448404 -------------------------- Free energy: -516.625936 Extrapolated: -516.401210 Dipole-layer corrected work functions: 5.699452, 6.443250 eV Spin contamination: 0.000330 electrons Fermi level: -6.07135 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13554 0.26103 -6.13554 0.26103 0 338 -6.05213 0.13502 -6.05213 0.13502 0 339 -6.02762 0.09810 -6.02761 0.09809 0 340 -6.02556 0.09527 -6.02555 0.09526 1 337 -6.14710 0.27327 -6.14710 0.27327 1 338 -6.07961 0.18040 -6.07961 0.18040 1 339 -6.06185 0.15088 -6.06185 0.15088 1 340 -6.03645 0.11075 -6.03645 0.11075 No gap Forces in eV/Ang: 0 O -0.00014 0.02013 -0.29647 1 O 0.00060 0.02309 0.58104 2 O -0.45340 -0.00289 -0.68671 3 O 0.45341 -0.00283 -0.68634 4 O -0.00085 -0.01009 0.00228 5 O 0.00113 0.11165 0.12815 6 O 0.02026 0.00582 -0.03601 7 O -0.02111 0.00547 -0.03948 8 O 0.00171 -0.06755 0.03012 9 O -0.00145 -0.01587 -0.06024 10 O -0.00238 -0.00256 0.00888 11 O 0.00816 -0.00481 0.00741 12 O 0.01082 0.04460 -0.01251 13 O -0.00625 -0.06771 0.00789 14 O -0.00015 0.00014 -0.34713 15 O 0.00103 -0.03613 0.54377 16 O -0.44316 -0.00451 -0.68748 17 O 0.44332 -0.00432 -0.68734 18 O -0.00032 -0.00078 0.00816 19 O -0.00027 -0.06789 0.58343 20 O -0.00880 0.00807 -0.03704 21 O 0.00738 0.00772 -0.04118 22 O 0.00028 0.00236 -0.02716 23 O 0.00261 -0.00440 0.01108 24 O -0.00169 -0.00731 0.00896 25 O -0.00086 -0.01041 0.01207 26 O 0.00866 0.02994 -0.00105 27 O 0.01880 0.01729 0.00979 28 O -0.00006 -0.01962 -0.34198 29 O 0.00128 -0.00030 0.63870 30 O -0.44758 0.00601 -0.67713 31 O 0.44753 0.00592 -0.67692 32 O 0.00123 -0.01736 0.00108 33 O 0.00082 0.05199 0.28751 34 O -0.02314 0.00573 -0.00835 35 O 0.02196 0.00666 -0.01205 36 O 0.00260 0.01548 -0.04319 37 O 0.00026 0.00304 0.00448 38 O -0.01128 -0.01367 -0.00615 39 O 0.01117 -0.01119 -0.01064 40 O -0.00220 -0.06247 0.00028 41 O -0.00134 -0.08534 0.00686 42 O -0.01076 -0.06698 0.00510 43 O 0.00020 0.02638 1.40611 44 O 0.00010 -0.01740 1.41911 45 O 0.00050 -0.01348 1.33389 46 Ru 0.00015 -0.00252 1.66991 47 Ru -0.00059 -0.01312 -2.38673 48 Ru -0.00213 0.03817 0.30359 49 Ru 0.00095 0.08863 -0.32104 50 Ru -0.00663 -0.06613 0.01239 51 Ru 0.00054 0.01363 0.00273 52 Ru -0.03008 0.06676 -0.01450 53 Ru 0.01337 -0.02431 0.02028 54 Ru 0.00011 0.00083 1.70538 55 Ru -0.00125 0.12018 -2.35397 56 Ru -0.00312 0.04191 0.32897 57 Ru 0.00173 -0.04612 -0.40008 58 Ru -0.00494 -0.01522 -0.05694 59 Ru -0.00291 -0.01920 -0.05600 60 Ru -0.00071 -0.10815 0.11162 61 Ru -0.00001 0.00663 1.68118 62 Ru -0.00103 -0.10507 -2.34938 63 Ru -0.00402 -0.02025 0.35166 64 Ru 0.00088 -0.03326 -0.45123 65 Ru 0.00200 0.00423 0.05662 66 Ru 0.00022 0.05955 -0.00299 67 Ru 0.00811 0.09182 0.06586 68 O 0.00378 0.00109 -0.08282 69 O 0.02186 -0.02924 0.01318 70 Ni 0.00027 0.01229 0.01846 71 Ni 0.00166 -0.03441 -0.00016 72 O 0.01324 -0.02299 0.01262 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196180 0.016051 20.175188 ( 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 -0.005163 -0.035730 23.347602 ( 0.0000, 0.0000, 0.0000) 9 O 3.197215 -0.002583 22.755436 ( 0.0000, 0.0000, 0.0000) 10 O 1.244760 1.577942 21.428618 ( 0.0000, 0.0000, 0.0000) 11 O 5.147644 1.577749 21.426906 ( 0.0000, 0.0000, 0.0000) 12 O -0.003779 -0.086421 25.710344 ( 0.0000, 0.0000, 0.0000) 13 O 4.441901 1.536288 24.736563 ( 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 3.195565 3.122062 20.175019 ( 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 -0.007758 3.048785 23.438978 ( 0.0000, 0.0000, 0.0000) 23 O 3.196494 3.107148 22.781236 ( 0.0000, 0.0000, 0.0000) 24 O 1.235108 4.673854 21.439714 ( 0.0000, 0.0000, 0.0000) 25 O 5.155631 4.673787 21.435930 ( 0.0000, 0.0000, 0.0000) 26 O 4.430238 4.676155 24.736722 ( 0.0000, 0.0000, 0.0000) 27 O 1.954767 4.678784 24.726853 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195428 6.220942 20.179696 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007230 6.356612 23.277906 ( 0.0000, 0.0000, 0.0000) 37 O 3.196863 6.225473 22.566433 ( 0.0000, 0.0000, 0.0000) 38 O 1.247102 7.809452 21.378658 ( 0.0000, 0.0000, 0.0000) 39 O 5.144791 7.810046 21.375116 ( 0.0000, 0.0000, 0.0000) 40 O -0.002253 6.184796 25.841924 ( 0.0000, 0.0000, 0.0000) 41 O 4.403328 7.710923 24.723539 ( 0.0000, 0.0000, 0.0000) 42 O 1.984377 7.711078 24.712200 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001473 0.034705 21.396846 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195950 1.565770 21.490835 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193069 -0.051114 24.937570 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006161 1.458820 24.597928 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002143 3.132468 21.453949 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195591 4.639429 21.465522 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189997 3.201969 24.920435 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002272 6.247245 21.405448 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195988 7.810457 21.457723 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004303 7.617282 24.705316 ( 0.0000, 0.0000, 0.0000) 68 O 3.177580 3.029033 26.606741 ( 0.0000, 0.0000, 0.0000) 69 O 3.184880 0.003940 26.629918 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194236 6.197261 24.552804 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005671 4.622263 24.605266 ( 0.0000, 0.0000, 1.1000) 72 O 1.941833 1.536903 24.728963 ( 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 20:38:11 -3.74 +inf -516.653780 3 1 +0.0001 iter: 2 20:39:11 -2.85 -2.39 -520.508644 3 1 -0.0001 iter: 3 20:40:12 -3.02 -1.86 -516.431647 3 1 +0.0001 iter: 4 20:41:12 -3.72 -2.96 -516.406653 2 1 +0.0002 iter: 5 20:42:13 -4.12 -3.44 -516.401644 2 1 +0.0002 iter: 6 20:43:12 -5.01 -3.69 -516.402832 2 1 +0.0003 iter: 7 20:44:13 -5.06 -3.71 -516.400597 2 1 -0.0000 iter: 8 20:45:13 -5.77 -3.75 -516.400527 2 1 -0.0000 iter: 9 20:46:13 -6.12 -4.01 -516.400688 2 1 -0.0001 Converged after 9 iterations. Dipole moment: (-54.240395, -38.819511, -0.244712) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000066) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000017) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000011) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 Ru ( 0.000000, 0.000000, 0.000007) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000010) 51 Ru ( 0.000000, 0.000000, -0.000017) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, 0.000008) 55 Ru ( 0.000000, 0.000000, -0.000010) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, 0.000016) 61 Ru ( 0.000000, 0.000000, 0.000020) 62 Ru ( 0.000000, 0.000000, -0.000013) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, 0.000060) 68 O ( 0.000000, 0.000000, 0.000009) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000050) 71 Ni ( 0.000000, 0.000000, -0.000171) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.524058 Potential: -536.275462 External: +0.000000 XC: -380.868021 Entropy (-ST): -0.449909 Local: +23.443691 -------------------------- Free energy: -516.625643 Extrapolated: -516.400688 Dipole-layer corrected work functions: 5.698012, 6.440446 eV Spin contamination: 0.000272 electrons Fermi level: -6.06923 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13401 0.26170 -6.13401 0.26170 0 338 -6.05047 0.13577 -6.05047 0.13577 0 339 -6.02567 0.09833 -6.02566 0.09833 0 340 -6.02364 0.09555 -6.02364 0.09554 1 337 -6.14507 0.27336 -6.14508 0.27336 1 338 -6.07717 0.17988 -6.07718 0.17989 1 339 -6.05957 0.15062 -6.05957 0.15062 1 340 -6.03422 0.11059 -6.03423 0.11060 No gap Forces in eV/Ang: 0 O -0.00018 0.02096 -0.30224 1 O 0.00057 0.02336 0.56890 2 O -0.45561 -0.00283 -0.68964 3 O 0.45563 -0.00278 -0.68927 4 O -0.00107 -0.01645 -0.00504 5 O 0.00163 0.11227 0.12177 6 O 0.01984 0.00556 -0.03986 7 O -0.02076 0.00524 -0.04333 8 O 0.00476 -0.05461 0.02370 9 O 0.00138 -0.03827 -0.04249 10 O 0.00081 0.01409 0.01072 11 O 0.00682 0.01208 0.00900 12 O 0.00334 -0.01746 -0.03544 13 O -0.00672 -0.04543 0.01435 14 O -0.00018 -0.00007 -0.35366 15 O 0.00105 -0.03624 0.53236 16 O -0.44525 -0.00448 -0.69005 17 O 0.44543 -0.00429 -0.68991 18 O 0.00046 0.00220 0.00937 19 O -0.00026 -0.06866 0.59253 20 O -0.00756 0.00900 -0.04343 21 O 0.00616 0.00867 -0.04752 22 O -0.00109 0.00444 -0.01018 23 O 0.00371 -0.02385 0.00590 24 O 0.00453 -0.00457 0.00688 25 O 0.00237 -0.00732 0.01133 26 O 0.02076 0.04834 -0.02128 27 O 0.00893 0.03214 -0.00667 28 O -0.00008 -0.02066 -0.34777 29 O 0.00120 -0.00029 0.62747 30 O -0.44985 0.00596 -0.67967 31 O 0.44976 0.00584 -0.67948 32 O -0.00014 -0.03531 -0.00046 33 O 0.00070 0.04924 0.26727 34 O -0.02342 0.00469 -0.01272 35 O 0.02230 0.00564 -0.01637 36 O 0.00324 0.00676 -0.08074 37 O 0.00114 -0.00475 0.02344 38 O -0.02352 -0.00370 -0.01058 39 O 0.02230 -0.00381 -0.01483 40 O -0.00337 -0.06837 -0.00648 41 O -0.01110 -0.09693 0.01140 42 O -0.00689 -0.08497 0.00937 43 O 0.00025 0.02593 1.42527 44 O 0.00008 -0.01704 1.43946 45 O 0.00052 -0.01319 1.35066 46 Ru 0.00019 -0.00258 1.67705 47 Ru -0.00057 -0.01307 -2.39046 48 Ru -0.00225 0.03748 0.30016 49 Ru 0.00119 0.08474 -0.33118 50 Ru -0.00548 -0.04812 0.00796 51 Ru 0.00179 0.01619 -0.00275 52 Ru -0.01774 0.04571 -0.02131 53 Ru 0.00652 -0.00119 0.01622 54 Ru 0.00011 0.00089 1.71122 55 Ru -0.00126 0.11944 -2.35864 56 Ru -0.00332 0.04223 0.32187 57 Ru 0.00177 -0.04617 -0.41347 58 Ru -0.00504 -0.01526 -0.04447 59 Ru -0.00235 -0.01552 -0.05098 60 Ru 0.00324 -0.08546 0.06575 61 Ru -0.00002 0.00665 1.68884 62 Ru -0.00098 -0.10437 -2.35398 63 Ru -0.00376 -0.02241 0.34427 64 Ru 0.00079 -0.03329 -0.46380 65 Ru 0.00045 0.00217 0.05787 66 Ru 0.00137 0.04992 -0.02148 67 Ru 0.00193 0.09536 0.03933 68 O 0.00583 0.01002 -0.08411 69 O 0.02950 -0.04499 -0.00120 70 Ni 0.00132 0.00845 0.01398 71 Ni 0.00334 -0.04921 0.01285 72 O 0.02052 -0.01873 0.02085 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.195893 0.013412 20.174096 ( 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 -0.005621 -0.044902 23.355739 ( 0.0000, 0.0000, 0.0000) 9 O 3.196731 -0.004284 22.747360 ( 0.0000, 0.0000, 0.0000) 10 O 1.244703 1.578617 21.429898 ( 0.0000, 0.0000, 0.0000) 11 O 5.148565 1.578384 21.428045 ( 0.0000, 0.0000, 0.0000) 12 O -0.001414 -0.079691 25.712348 ( 0.0000, 0.0000, 0.0000) 13 O 4.442089 1.527615 24.741963 ( 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 3.195315 3.121833 20.174369 ( 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 -0.007384 3.046652 23.436838 ( 0.0000, 0.0000, 0.0000) 23 O 3.197161 3.105440 22.782732 ( 0.0000, 0.0000, 0.0000) 24 O 1.235089 4.674041 21.440931 ( 0.0000, 0.0000, 0.0000) 25 O 5.155748 4.673277 21.438321 ( 0.0000, 0.0000, 0.0000) 26 O 4.432178 4.673428 24.738684 ( 0.0000, 0.0000, 0.0000) 27 O 1.956043 4.675010 24.729715 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195813 6.217712 20.178731 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006782 6.358899 23.276952 ( 0.0000, 0.0000, 0.0000) 37 O 3.196822 6.225840 22.563112 ( 0.0000, 0.0000, 0.0000) 38 O 1.245872 7.809342 21.376105 ( 0.0000, 0.0000, 0.0000) 39 O 5.146087 7.810631 21.371684 ( 0.0000, 0.0000, 0.0000) 40 O -0.003238 6.173934 25.837466 ( 0.0000, 0.0000, 0.0000) 41 O 4.402591 7.708083 24.732042 ( 0.0000, 0.0000, 0.0000) 42 O 1.984850 7.710064 24.721140 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001607 0.032700 21.398218 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196136 1.565749 21.489994 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193449 -0.049640 24.943032 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005652 1.456434 24.601733 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002048 3.132187 21.455260 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195676 4.638085 21.465042 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189623 3.198448 24.923638 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002233 6.247822 21.407356 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195930 7.810708 21.456624 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003621 7.618672 24.705989 ( 0.0000, 0.0000, 0.0000) 68 O 3.177802 3.027966 26.604668 ( 0.0000, 0.0000, 0.0000) 69 O 3.190042 -0.003498 26.634694 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194504 6.197963 24.557789 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.006009 4.614145 24.610285 ( 0.0000, 0.0000, 1.1000) 72 O 1.942545 1.535165 24.735198 ( 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 20:48:52 -2.59 +inf -516.447423 2 1 -0.0001 iter: 2 20:49:52 -3.19 -2.74 -517.007543 4 1 -0.0003 iter: 3 20:50:52 -3.61 -2.24 -516.406880 3 1 -0.0001 iter: 4 20:51:52 -4.33 -3.07 -516.400867 3 1 -0.0002 iter: 5 20:52:52 -4.83 -3.24 -516.398045 2 1 +0.0001 iter: 6 20:53:53 -5.06 -3.46 -516.397022 2 1 +0.0001 iter: 7 20:54:53 -5.53 -3.35 -516.397704 2 1 +0.0001 iter: 8 20:55:53 -5.96 -3.47 -516.396551 2 1 +0.0001 iter: 9 20:56:54 -5.92 -3.58 -516.396218 2 1 +0.0002 iter: 10 20:57:54 -5.58 -3.64 -516.396960 2 1 +0.0001 iter: 11 20:58:54 -5.82 -3.61 -516.395771 2 1 +0.0002 iter: 12 20:59:54 -5.79 -3.62 -516.396323 2 1 +0.0000 iter: 13 21:00:54 -5.44 -3.74 -516.396339 2 1 +0.0002 iter: 14 21:01:55 -5.51 -3.82 -516.395949 2 1 -0.0001 iter: 15 21:02:56 -5.76 -3.97 -516.396408 2 1 +0.0001 iter: 16 21:03:56 -5.85 -3.88 -516.395757 2 1 -0.0001 iter: 17 21:04:56 -6.48 -4.11 -516.396008 2 1 +0.0001 Converged after 17 iterations. Dipole moment: (-54.381113, -37.612415, -0.241463) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000078) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000013) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000017) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000037) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, -0.000005) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000005) 46 Ru ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, -0.000013) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000022) 51 Ru ( 0.000000, 0.000000, -0.000023) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, -0.000017) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, -0.000019) 60 Ru ( 0.000000, 0.000000, 0.000018) 61 Ru ( 0.000000, 0.000000, 0.000024) 62 Ru ( 0.000000, 0.000000, -0.000028) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000011) 67 Ru ( 0.000000, 0.000000, 0.000125) 68 O ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, 0.000002) 70 Ni ( 0.000000, 0.000000, 0.000100) 71 Ni ( 0.000000, 0.000000, -0.000154) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.689414 Potential: -536.402049 External: +0.000000 XC: -380.890725 Entropy (-ST): -0.447809 Local: +23.431257 -------------------------- Free energy: -516.619913 Extrapolated: -516.396008 Dipole-layer corrected work functions: 5.697245, 6.429823 eV Spin contamination: 0.000398 electrons Fermi level: -6.06353 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13103 0.26471 -6.13102 0.26469 0 338 -6.04632 0.13825 -6.04631 0.13824 0 339 -6.01847 0.09626 -6.01846 0.09625 0 340 -6.01696 0.09420 -6.01694 0.09418 1 337 -6.13994 0.27391 -6.13995 0.27392 1 338 -6.07183 0.18046 -6.07182 0.18045 1 339 -6.05410 0.15098 -6.05409 0.15097 1 340 -6.02732 0.10881 -6.02731 0.10880 No gap Forces in eV/Ang: 0 O -0.00035 0.02105 -0.29958 1 O 0.00067 0.02268 0.57379 2 O -0.45289 -0.00230 -0.68643 3 O 0.45292 -0.00225 -0.68597 4 O -0.00026 0.03584 -0.00708 5 O 0.00326 0.13055 0.13285 6 O 0.01829 0.00420 -0.03239 7 O -0.01946 0.00395 -0.03696 8 O 0.00335 0.10698 -0.15609 9 O 0.00281 -0.03793 0.17026 10 O -0.01148 -0.03964 0.01504 11 O -0.00626 -0.03934 0.01036 12 O -0.00410 -0.22105 0.03432 13 O 0.00344 0.11747 -0.03539 14 O -0.00035 -0.00248 -0.34952 15 O 0.00127 -0.03658 0.53980 16 O -0.44146 -0.00466 -0.68710 17 O 0.44178 -0.00451 -0.68696 18 O 0.00527 -0.00595 0.01041 19 O -0.00082 -0.06305 0.60786 20 O -0.00277 0.00707 -0.04561 21 O 0.00178 0.00774 -0.05031 22 O -0.00596 -0.05033 0.08854 23 O 0.00044 -0.02587 0.02016 24 O -0.00160 -0.01076 -0.00320 25 O 0.01968 0.00385 -0.00995 26 O -0.07667 0.04213 -0.06115 27 O 0.02115 0.07257 -0.04927 28 O 0.00005 -0.01674 -0.34459 29 O 0.00105 -0.00003 0.63234 30 O -0.44709 0.00560 -0.67649 31 O 0.44687 0.00553 -0.67628 32 O -0.00477 0.02549 0.01318 33 O -0.00064 0.03984 0.29052 34 O -0.02436 0.00072 -0.01316 35 O 0.02325 0.00081 -0.01621 36 O 0.00351 -0.04035 0.00100 37 O 0.00208 -0.01463 0.19701 38 O 0.03227 -0.01203 0.01420 39 O -0.04027 -0.03397 0.01613 40 O -0.00430 0.14752 -0.02000 41 O 0.00308 -0.01232 -0.05366 42 O -0.00761 -0.03638 -0.03615 43 O 0.00012 0.02704 1.41822 44 O -0.00008 -0.01676 1.43563 45 O 0.00058 -0.01239 1.34563 46 Ru 0.00024 -0.00226 1.67977 47 Ru -0.00059 -0.01543 -2.38167 48 Ru -0.00243 0.03919 0.28998 49 Ru 0.00139 0.08723 -0.31594 50 Ru 0.00671 0.04187 0.05327 51 Ru 0.00595 0.05328 -0.01870 52 Ru -0.03142 -0.05961 -0.05613 53 Ru 0.00208 0.11366 -0.12545 54 Ru 0.00008 0.00042 1.71173 55 Ru -0.00131 0.11965 -2.34990 56 Ru -0.00353 0.04015 0.31632 57 Ru 0.00149 -0.04783 -0.39621 58 Ru 0.00399 -0.00340 -0.07502 59 Ru -0.00160 -0.01703 -0.01134 60 Ru 0.07716 0.00426 -0.20806 61 Ru 0.00001 0.00693 1.68990 62 Ru -0.00083 -0.10231 -2.34373 63 Ru -0.00328 -0.02981 0.34316 64 Ru 0.00040 -0.03718 -0.45476 65 Ru -0.00450 -0.05978 0.00085 66 Ru 0.00333 -0.05168 -0.05862 67 Ru -0.00984 -0.07876 0.13272 68 O 0.01682 -0.02584 0.19530 69 O -0.01200 -0.01422 0.04387 70 Ni 0.00311 -0.04505 -0.04414 71 Ni 0.02035 -0.01310 -0.04116 72 O 0.00984 -0.02068 -0.04773 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196081 0.015331 20.174686 ( 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 -0.005154 -0.038571 23.349603 ( 0.0000, 0.0000, 0.0000) 9 O 3.197082 -0.003531 22.753438 ( 0.0000, 0.0000, 0.0000) 10 O 1.244725 1.577971 21.429246 ( 0.0000, 0.0000, 0.0000) 11 O 5.147908 1.577764 21.427466 ( 0.0000, 0.0000, 0.0000) 12 O -0.003159 -0.085719 25.711002 ( 0.0000, 0.0000, 0.0000) 13 O 4.442138 1.533725 24.738290 ( 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 3.195526 3.121845 20.174856 ( 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 -0.007683 3.047737 23.438607 ( 0.0000, 0.0000, 0.0000) 23 O 3.196745 3.106445 22.782087 ( 0.0000, 0.0000, 0.0000) 24 O 1.235050 4.673760 21.440169 ( 0.0000, 0.0000, 0.0000) 25 O 5.155872 4.673563 21.436789 ( 0.0000, 0.0000, 0.0000) 26 O 4.430621 4.675529 24.736875 ( 0.0000, 0.0000, 0.0000) 27 O 1.955430 4.677889 24.727461 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195516 6.219969 20.179517 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007038 6.357391 23.277218 ( 0.0000, 0.0000, 0.0000) 37 O 3.196870 6.225390 22.566176 ( 0.0000, 0.0000, 0.0000) 38 O 1.246780 7.809345 21.377817 ( 0.0000, 0.0000, 0.0000) 39 O 5.145081 7.809999 21.373988 ( 0.0000, 0.0000, 0.0000) 40 O -0.002603 6.181409 25.840248 ( 0.0000, 0.0000, 0.0000) 41 O 4.402953 7.709741 24.726229 ( 0.0000, 0.0000, 0.0000) 42 O 1.984537 7.710181 24.715076 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001586 0.033511 21.397602 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196005 1.566063 21.490895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192667 -0.050195 24.939070 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005894 1.457584 24.599364 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002162 3.131993 21.453492 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195615 4.638748 21.464785 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190120 3.199977 24.921150 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002196 6.247344 21.406600 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195963 7.810832 21.457415 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004051 7.618117 24.706199 ( 0.0000, 0.0000, 0.0000) 68 O 3.177747 3.028653 26.606171 ( 0.0000, 0.0000, 0.0000) 69 O 3.186626 0.001233 26.630976 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194373 6.197428 24.554386 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005658 4.619408 24.606837 ( 0.0000, 0.0000, 1.1000) 72 O 1.942026 1.536227 24.730936 ( 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 21:07:35 -2.78 +inf -518.021276 3 1 +0.0004 iter: 2 21:08:35 -1.98 -1.96 -543.770317 4 1 +0.0000 iter: 3 21:09:35 -2.23 -1.42 -516.704563 3 1 +0.0003 iter: 4 21:10:35 -3.05 -2.40 -516.487810 3 1 +0.0003 iter: 5 21:11:36 -3.22 -2.73 -516.410306 3 1 +0.0005 iter: 6 21:12:36 -4.29 -3.09 -516.409846 2 1 +0.0004 iter: 7 21:13:36 -4.35 -3.26 -516.403259 2 1 +0.0005 iter: 8 21:14:36 -5.13 -3.36 -516.402999 2 1 +0.0004 iter: 9 21:15:36 -5.31 -3.55 -516.401601 2 1 +0.0004 iter: 10 21:16:36 -5.60 -3.65 -516.401579 2 1 +0.0005 iter: 11 21:17:36 -5.78 -3.66 -516.400771 2 1 -0.0002 iter: 12 21:18:36 -6.05 -3.72 -516.401411 2 1 -0.0002 iter: 13 21:19:36 -6.07 -3.71 -516.400984 2 1 -0.0003 iter: 14 21:20:36 -6.03 -3.82 -516.401103 2 1 -0.0001 iter: 15 21:21:36 -6.03 -3.85 -516.400593 2 1 -0.0001 iter: 16 21:22:35 -6.05 -3.90 -516.401003 2 1 -0.0002 iter: 17 21:23:35 -6.14 -3.99 -516.400703 2 1 -0.0002 iter: 18 21:24:36 -5.99 -4.11 -516.400728 2 1 -0.0001 iter: 19 21:25:36 -6.32 -4.18 -516.400535 2 1 -0.0001 Converged after 19 iterations. Dipole moment: (-54.292250, -38.266205, -0.243713) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000056) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000014) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000013) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, -0.000005) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000006) 46 Ru ( 0.000000, 0.000000, 0.000010) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000012) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, -0.000009) 54 Ru ( 0.000000, 0.000000, 0.000008) 55 Ru ( 0.000000, 0.000000, -0.000013) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, 0.000026) 62 Ru ( 0.000000, 0.000000, -0.000034) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, -0.000005) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000074) 68 O ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, -0.000006) 70 Ni ( 0.000000, 0.000000, 0.000061) 71 Ni ( 0.000000, 0.000000, -0.000166) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.861908 Potential: -536.583693 External: +0.000000 XC: -380.888025 Entropy (-ST): -0.450078 Local: +23.434314 -------------------------- Free energy: -516.625575 Extrapolated: -516.400535 Dipole-layer corrected work functions: 5.697381, 6.436786 eV Spin contamination: 0.000309 electrons Fermi level: -6.06708 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13375 0.26380 -6.13375 0.26380 0 338 -6.04960 0.13782 -6.04959 0.13781 0 339 -6.02285 0.09740 -6.02285 0.09740 0 340 -6.02123 0.09519 -6.02123 0.09519 1 337 -6.14178 0.27222 -6.14179 0.27223 1 338 -6.07515 0.18008 -6.07515 0.18008 1 339 -6.05718 0.15021 -6.05718 0.15021 1 340 -6.03174 0.11010 -6.03175 0.11011 No gap Forces in eV/Ang: 0 O -0.00023 0.02078 -0.29646 1 O 0.00060 0.02292 0.57470 2 O -0.45472 -0.00265 -0.68168 3 O 0.45472 -0.00261 -0.68127 4 O 0.00007 0.00582 0.01703 5 O 0.00111 0.11247 0.12936 6 O 0.01922 0.00566 -0.03982 7 O -0.02018 0.00543 -0.04319 8 O 0.00221 0.01819 -0.03998 9 O 0.00320 -0.01979 0.06043 10 O -0.00017 -0.00448 0.00145 11 O -0.00354 -0.00518 -0.00006 12 O -0.00803 -0.09335 -0.03165 13 O -0.00897 0.03182 0.00131 14 O -0.00021 -0.00156 -0.34683 15 O 0.00110 -0.03577 0.53912 16 O -0.44444 -0.00456 -0.68243 17 O 0.44468 -0.00437 -0.68228 18 O 0.00171 0.00249 0.00813 19 O -0.00029 -0.06853 0.58677 20 O -0.00834 0.00856 -0.04227 21 O 0.00698 0.00817 -0.04620 22 O 0.00090 -0.00712 0.02519 23 O -0.00198 -0.01317 -0.00344 24 O 0.00476 -0.00630 0.00153 25 O 0.00540 -0.00334 0.00190 26 O -0.01324 0.03706 -0.01346 27 O 0.00779 0.02775 -0.00365 28 O -0.00009 -0.01999 -0.34198 29 O 0.00121 0.00039 0.63212 30 O -0.44884 0.00583 -0.67188 31 O 0.44873 0.00573 -0.67164 32 O -0.00320 -0.00636 0.01612 33 O 0.00095 0.04882 0.27863 34 O -0.02493 0.00420 -0.01150 35 O 0.02384 0.00512 -0.01527 36 O 0.00067 0.00921 -0.04936 37 O 0.00126 -0.01369 0.03065 38 O -0.00317 -0.00527 0.00740 39 O 0.00002 -0.01166 0.00622 40 O -0.00237 0.02550 0.02140 41 O 0.00065 -0.04163 -0.00258 42 O -0.01839 -0.03875 -0.00664 43 O 0.00016 0.02610 1.40238 44 O 0.00008 -0.01626 1.41692 45 O 0.00052 -0.01320 1.32744 46 Ru 0.00020 -0.00208 1.69108 47 Ru -0.00050 -0.01395 -2.39346 48 Ru -0.00240 0.03483 0.29281 49 Ru 0.00138 0.08540 -0.33135 50 Ru -0.00390 -0.03834 -0.01843 51 Ru 0.00069 0.00118 -0.00451 52 Ru 0.01269 0.00945 0.00671 53 Ru 0.00315 0.00797 0.03601 54 Ru 0.00011 0.00060 1.72534 55 Ru -0.00130 0.11927 -2.36197 56 Ru -0.00362 0.04162 0.31311 57 Ru 0.00180 -0.04367 -0.41113 58 Ru -0.00183 -0.00381 -0.01703 59 Ru -0.00047 0.00615 -0.02768 60 Ru -0.00087 -0.02899 0.03087 61 Ru -0.00003 0.00667 1.70283 62 Ru -0.00091 -0.10375 -2.35615 63 Ru -0.00355 -0.02643 0.34694 64 Ru 0.00071 -0.03463 -0.45670 65 Ru 0.00186 -0.00392 0.03079 66 Ru 0.00060 0.02558 -0.02659 67 Ru -0.00330 0.04567 -0.02541 68 O 0.00158 0.00411 -0.01033 69 O 0.01050 -0.01489 0.01273 70 Ni 0.00495 -0.00387 0.01240 71 Ni 0.00437 -0.03803 0.00856 72 O 0.01247 -0.01122 0.00027 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196126 0.015943 20.175045 ( 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 -0.004909 -0.036697 23.347834 ( 0.0000, 0.0000, 0.0000) 9 O 3.197191 -0.003415 22.755643 ( 0.0000, 0.0000, 0.0000) 10 O 1.244715 1.577685 21.429146 ( 0.0000, 0.0000, 0.0000) 11 O 5.147722 1.577478 21.427378 ( 0.0000, 0.0000, 0.0000) 12 O -0.003827 -0.088469 25.710218 ( 0.0000, 0.0000, 0.0000) 13 O 4.442287 1.535424 24.737581 ( 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 3.195599 3.121774 20.175002 ( 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 -0.007697 3.047932 23.439257 ( 0.0000, 0.0000, 0.0000) 23 O 3.196626 3.106632 22.782119 ( 0.0000, 0.0000, 0.0000) 24 O 1.235028 4.673560 21.440067 ( 0.0000, 0.0000, 0.0000) 25 O 5.156036 4.673555 21.436574 ( 0.0000, 0.0000, 0.0000) 26 O 4.430085 4.676215 24.736407 ( 0.0000, 0.0000, 0.0000) 27 O 1.955485 4.678557 24.727040 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195403 6.220587 20.180046 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007064 6.357707 23.276800 ( 0.0000, 0.0000, 0.0000) 37 O 3.196883 6.225046 22.566896 ( 0.0000, 0.0000, 0.0000) 38 O 1.247014 7.809257 21.378266 ( 0.0000, 0.0000, 0.0000) 39 O 5.144786 7.809655 21.374563 ( 0.0000, 0.0000, 0.0000) 40 O -0.002489 6.182784 25.840843 ( 0.0000, 0.0000, 0.0000) 41 O 4.402943 7.709950 24.725050 ( 0.0000, 0.0000, 0.0000) 42 O 1.984335 7.709901 24.713735 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001681 0.032846 21.397154 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195964 1.566047 21.491186 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192669 -0.049929 24.938138 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005838 1.457666 24.599744 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002240 3.131801 21.452753 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195588 4.639032 21.464247 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190075 3.199848 24.921237 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002122 6.247275 21.407084 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195964 7.811473 21.457464 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004149 7.618918 24.705683 ( 0.0000, 0.0000, 0.0000) 68 O 3.177693 3.028904 26.606253 ( 0.0000, 0.0000, 0.0000) 69 O 3.186003 0.002193 26.629957 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194404 6.197399 24.554158 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005538 4.620076 24.606349 ( 0.0000, 0.0000, 1.1000) 72 O 1.941787 1.536418 24.730106 ( 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 21:28:14 -3.18 +inf -518.695141 3 1 -0.0003 iter: 2 21:29:15 -2.10 -1.98 -543.086400 4 1 -0.0001 iter: 3 21:30:15 -2.34 -1.41 -516.464770 3 1 -0.0001 iter: 4 21:31:15 -3.19 -2.92 -516.437183 2 1 -0.0001 iter: 5 21:32:15 -3.73 -3.03 -516.411130 2 1 -0.0002 iter: 6 21:33:15 -4.30 -3.32 -516.407541 3 1 -0.0002 iter: 7 21:34:15 -4.82 -3.17 -516.404960 2 1 -0.0002 iter: 8 21:35:15 -5.10 -3.48 -516.403055 2 1 -0.0002 iter: 9 21:36:15 -5.19 -3.52 -516.402667 2 1 -0.0001 iter: 10 21:37:15 -5.61 -3.77 -516.402182 2 1 -0.0000 iter: 11 21:38:15 -5.66 -3.79 -516.402886 2 1 -0.0000 iter: 12 21:39:15 -6.18 -3.81 -516.402351 2 1 -0.0000 iter: 13 21:40:15 -6.34 -3.96 -516.402407 2 1 +0.0001 iter: 14 21:41:16 -6.49 -3.98 -516.402205 2 1 +0.0001 iter: 15 21:42:16 -6.74 -4.09 -516.402222 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-54.270106, -38.308335, -0.243251) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000004) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000010) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 Ru ( 0.000000, 0.000000, 0.000005) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000008) 51 Ru ( 0.000000, 0.000000, -0.000015) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, 0.000011) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000009) 67 Ru ( 0.000000, 0.000000, 0.000031) 68 O ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, -0.000002) 70 Ni ( 0.000000, 0.000000, 0.000044) 71 Ni ( 0.000000, 0.000000, -0.000092) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.386567 Potential: -537.070735 External: +0.000000 XC: -380.932224 Entropy (-ST): -0.448566 Local: +23.438454 -------------------------- Free energy: -516.626505 Extrapolated: -516.402222 Dipole-layer corrected work functions: 5.699125, 6.437126 eV Spin contamination: 0.000191 electrons Fermi level: -6.06813 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13332 0.26216 -6.13332 0.26216 0 338 -6.04951 0.13599 -6.04950 0.13598 0 339 -6.02375 0.09721 -6.02374 0.09720 0 340 -6.02168 0.09438 -6.02168 0.09438 1 337 -6.14445 0.27383 -6.14444 0.27382 1 338 -6.07661 0.18078 -6.07661 0.18078 1 339 -6.05862 0.15087 -6.05862 0.15086 1 340 -6.03283 0.11016 -6.03282 0.11016 No gap Forces in eV/Ang: 0 O -0.00035 0.02221 -0.29473 1 O 0.00060 0.02304 0.57943 2 O -0.45331 -0.00268 -0.68884 3 O 0.45333 -0.00261 -0.68843 4 O 0.00104 0.01636 0.02335 5 O 0.00071 0.10770 0.12887 6 O 0.01894 0.00499 -0.03447 7 O -0.02000 0.00473 -0.03806 8 O 0.01003 0.07674 -0.08603 9 O 0.00278 -0.01506 0.12704 10 O -0.00082 -0.00888 -0.00132 11 O -0.00836 -0.00831 -0.00242 12 O -0.01229 -0.18049 -0.02172 13 O -0.00761 0.08668 -0.02356 14 O -0.00020 -0.00197 -0.34674 15 O 0.00099 -0.03573 0.54248 16 O -0.44276 -0.00465 -0.68946 17 O 0.44298 -0.00448 -0.68932 18 O 0.00293 0.00058 0.01634 19 O -0.00046 -0.06928 0.61492 20 O -0.00779 0.00856 -0.03750 21 O 0.00645 0.00839 -0.04175 22 O 0.00212 -0.01142 0.06816 23 O -0.00309 -0.01796 -0.00544 24 O 0.00461 -0.00616 -0.00350 25 O 0.00979 0.00107 -0.00671 26 O -0.03280 0.06529 -0.02800 27 O -0.00248 0.06990 -0.02134 28 O -0.00019 -0.02250 -0.34038 29 O 0.00126 -0.00043 0.63751 30 O -0.44720 0.00592 -0.67929 31 O 0.44712 0.00583 -0.67908 32 O -0.00326 0.00440 0.02363 33 O 0.00112 0.04820 0.27918 34 O -0.02419 0.00421 -0.00716 35 O 0.02298 0.00489 -0.01076 36 O 0.00072 -0.02419 -0.06077 37 O 0.00058 -0.01981 0.10376 38 O 0.00389 -0.00071 0.01328 39 O -0.00893 -0.01198 0.01515 40 O 0.00107 0.07492 -0.01058 41 O -0.00446 -0.04059 -0.03372 42 O -0.00518 -0.05000 -0.03879 43 O 0.00015 0.02615 1.41279 44 O 0.00005 -0.01677 1.42701 45 O 0.00054 -0.01298 1.34040 46 Ru 0.00022 -0.00243 1.66473 47 Ru -0.00051 -0.01296 -2.38250 48 Ru -0.00212 0.03889 0.30292 49 Ru 0.00155 0.08279 -0.31661 50 Ru 0.00280 0.01357 0.02074 51 Ru 0.00235 0.01942 -0.00897 52 Ru -0.00963 -0.01582 -0.00971 53 Ru 0.00064 0.04152 -0.04192 54 Ru 0.00011 0.00081 1.69963 55 Ru -0.00130 0.11858 -2.34979 56 Ru -0.00298 0.03842 0.32308 57 Ru 0.00165 -0.03888 -0.39448 58 Ru 0.00160 -0.00233 -0.01863 59 Ru -0.00120 -0.01106 0.00569 60 Ru 0.02488 -0.01650 -0.00195 61 Ru -0.00000 0.00664 1.67601 62 Ru -0.00099 -0.10383 -2.34531 63 Ru -0.00412 -0.02251 0.35467 64 Ru 0.00110 -0.03707 -0.44705 65 Ru -0.00434 -0.02063 0.00876 66 Ru 0.00161 -0.01173 -0.01112 67 Ru -0.00120 -0.03327 0.07694 68 O 0.00350 0.00105 0.02021 69 O -0.00240 0.00206 0.01513 70 Ni -0.00105 -0.00841 -0.01187 71 Ni 0.00650 -0.01309 -0.01747 72 O 0.00844 -0.00937 -0.02580 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196153 0.016486 20.175741 ( 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 -0.004564 -0.035085 23.345578 ( 0.0000, 0.0000, 0.0000) 9 O 3.197232 -0.003669 22.758989 ( 0.0000, 0.0000, 0.0000) 10 O 1.244685 1.577158 21.429201 ( 0.0000, 0.0000, 0.0000) 11 O 5.147472 1.576970 21.427413 ( 0.0000, 0.0000, 0.0000) 12 O -0.004223 -0.093226 25.709892 ( 0.0000, 0.0000, 0.0000) 13 O 4.442217 1.537322 24.737179 ( 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 3.195692 3.121622 20.175381 ( 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 -0.007605 3.047249 23.440918 ( 0.0000, 0.0000, 0.0000) 23 O 3.196542 3.106347 22.782252 ( 0.0000, 0.0000, 0.0000) 24 O 1.235033 4.673256 21.440057 ( 0.0000, 0.0000, 0.0000) 25 O 5.156410 4.673480 21.436564 ( 0.0000, 0.0000, 0.0000) 26 O 4.428970 4.677327 24.735820 ( 0.0000, 0.0000, 0.0000) 27 O 1.955794 4.679773 24.726640 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195305 6.220971 20.180847 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007015 6.357691 23.275485 ( 0.0000, 0.0000, 0.0000) 37 O 3.196889 6.224481 22.569036 ( 0.0000, 0.0000, 0.0000) 38 O 1.247315 7.809114 21.378641 ( 0.0000, 0.0000, 0.0000) 39 O 5.144349 7.809160 21.374981 ( 0.0000, 0.0000, 0.0000) 40 O -0.002520 6.184295 25.840575 ( 0.0000, 0.0000, 0.0000) 41 O 4.402879 7.709387 24.724394 ( 0.0000, 0.0000, 0.0000) 42 O 1.984094 7.708959 24.713008 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001741 0.032313 21.397368 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195969 1.566366 21.491478 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192294 -0.049641 24.937915 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005685 1.457445 24.599938 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002244 3.131495 21.452016 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195596 4.638750 21.463978 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190425 3.199007 24.921417 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002082 6.246915 21.407656 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195958 7.811636 21.457614 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004089 7.618554 24.706595 ( 0.0000, 0.0000, 0.0000) 68 O 3.177699 3.028892 26.606926 ( 0.0000, 0.0000, 0.0000) 69 O 3.185967 0.002300 26.630089 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194505 6.197260 24.554265 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005379 4.619506 24.605991 ( 0.0000, 0.0000, 1.1000) 72 O 1.941777 1.536113 24.729665 ( 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 21:44:54 -3.34 +inf -517.778893 3 1 +0.0001 iter: 2 21:45:55 -2.09 -1.99 -539.170539 4 1 -0.0001 iter: 3 21:46:55 -2.34 -1.47 -516.607304 4 1 +0.0001 iter: 4 21:47:55 -3.13 -2.49 -516.465527 3 1 +0.0001 iter: 5 21:48:55 -3.33 -2.81 -516.409335 3 1 +0.0002 iter: 6 21:49:54 -4.39 -3.17 -516.409077 2 1 +0.0002 iter: 7 21:50:55 -4.48 -3.38 -516.404071 2 1 +0.0003 iter: 8 21:51:55 -5.11 -3.49 -516.403507 2 1 +0.0002 iter: 9 21:52:55 -5.35 -3.78 -516.402633 2 1 +0.0001 iter: 10 21:53:54 -5.75 -3.89 -516.402809 2 1 +0.0002 iter: 11 21:54:55 -6.15 -3.88 -516.402249 2 1 +0.0002 iter: 12 21:55:54 -6.56 -3.99 -516.402683 2 1 +0.0003 iter: 13 21:56:54 -6.62 -3.95 -516.402600 2 1 +0.0002 iter: 14 21:57:54 -6.82 -4.02 -516.402649 2 1 +0.0003 Converged after 14 iterations. Dipole moment: (-54.284003, -38.069485, -0.243723) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000168) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000010) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000004) 46 Ru ( 0.000000, 0.000000, 0.000005) 47 Ru ( 0.000000, 0.000000, 0.000016) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000015) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, -0.000011) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, 0.000012) 62 Ru ( 0.000000, 0.000000, 0.000017) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000039) 68 O ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, -0.000002) 70 Ni ( 0.000000, 0.000000, 0.000079) 71 Ni ( 0.000000, 0.000000, -0.000073) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.942989 Potential: -536.687440 External: +0.000000 XC: -380.876930 Entropy (-ST): -0.449177 Local: +23.443320 -------------------------- Free energy: -516.627238 Extrapolated: -516.402649 Dipole-layer corrected work functions: 5.698742, 6.438176 eV Spin contamination: 0.000144 electrons Fermi level: -6.06846 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13270 0.26109 -6.13269 0.26108 0 338 -6.04950 0.13545 -6.04950 0.13544 0 339 -6.02432 0.09754 -6.02431 0.09751 0 340 -6.02189 0.09422 -6.02188 0.09421 1 337 -6.14526 0.27429 -6.14524 0.27428 1 338 -6.07704 0.18093 -6.07703 0.18091 1 339 -6.05895 0.15087 -6.05894 0.15085 1 340 -6.03358 0.11078 -6.03356 0.11075 No gap Forces in eV/Ang: 0 O -0.00030 0.02222 -0.31125 1 O 0.00060 0.02304 0.57430 2 O -0.45858 -0.00282 -0.68646 3 O 0.45858 -0.00273 -0.68608 4 O 0.00095 0.00667 0.01947 5 O -0.00009 0.10144 0.11177 6 O 0.02013 0.00494 -0.03686 7 O -0.02110 0.00470 -0.04024 8 O 0.00699 0.06446 -0.08353 9 O 0.00233 -0.01826 0.09523 10 O -0.00647 -0.00886 -0.00646 11 O -0.00273 -0.00738 -0.00690 12 O 0.00076 -0.16086 0.01034 13 O -0.02002 0.06756 0.00739 14 O -0.00018 -0.00234 -0.36380 15 O 0.00092 -0.03540 0.53762 16 O -0.44818 -0.00466 -0.68673 17 O 0.44837 -0.00449 -0.68659 18 O 0.00259 0.00023 0.02310 19 O -0.00050 -0.07063 0.60957 20 O -0.00811 0.00923 -0.03762 21 O 0.00674 0.00882 -0.04180 22 O 0.01145 -0.01782 0.08704 23 O -0.00378 -0.02376 -0.02408 24 O 0.00490 -0.00680 -0.00384 25 O 0.01099 -0.00042 -0.00259 26 O -0.03428 0.05866 -0.02860 27 O -0.00106 0.06776 -0.02521 28 O -0.00024 -0.02431 -0.35742 29 O 0.00129 -0.00041 0.63168 30 O -0.45244 0.00608 -0.67656 31 O 0.45241 0.00598 -0.67634 32 O -0.00099 0.00379 0.02291 33 O 0.00174 0.04690 0.27322 34 O -0.02301 0.00476 -0.00753 35 O 0.02175 0.00558 -0.01129 36 O 0.00146 -0.02372 -0.05729 37 O -0.00059 -0.00846 0.10279 38 O 0.00121 -0.00178 0.00544 39 O -0.00642 -0.01125 0.00572 40 O -0.00210 0.07699 -0.01003 41 O -0.00786 -0.06357 -0.02315 42 O -0.00028 -0.05376 -0.02585 43 O 0.00016 0.02570 1.43195 44 O 0.00008 -0.01668 1.44582 45 O 0.00052 -0.01288 1.35916 46 Ru 0.00021 -0.00248 1.65896 47 Ru -0.00050 -0.01221 -2.38314 48 Ru -0.00209 0.03881 0.30249 49 Ru 0.00154 0.08055 -0.32888 50 Ru 0.00180 0.02542 -0.00301 51 Ru 0.00013 -0.00502 0.00279 52 Ru -0.00019 -0.02458 -0.04000 53 Ru -0.00425 0.03285 -0.02640 54 Ru 0.00009 0.00085 1.69342 55 Ru -0.00127 0.11745 -2.35031 56 Ru -0.00294 0.03698 0.31947 57 Ru 0.00171 -0.03536 -0.40624 58 Ru 0.00095 -0.01196 -0.00097 59 Ru -0.00059 0.00594 0.01739 60 Ru 0.00773 0.02167 -0.00532 61 Ru -0.00004 0.00645 1.67019 62 Ru -0.00099 -0.10349 -2.34629 63 Ru -0.00424 -0.02110 0.35542 64 Ru 0.00126 -0.03589 -0.45636 65 Ru -0.00269 -0.00766 -0.01005 66 Ru 0.00132 -0.00670 0.01185 67 Ru -0.00701 -0.03983 0.02466 68 O -0.00126 0.00397 0.01520 69 O 0.01457 -0.00990 0.02935 70 Ni -0.00530 -0.00801 -0.00339 71 Ni 0.00466 -0.01673 0.01275 72 O 0.01882 -0.02657 0.00863 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ni O Ru O O O 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 3.196367 0.020193 20.181907 ( 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 -0.001747 -0.021158 23.325509 ( 0.0000, 0.0000, 0.0000) 9 O 3.197487 -0.005780 22.785895 ( 0.0000, 0.0000, 0.0000) 10 O 1.244167 1.572585 21.429259 ( 0.0000, 0.0000, 0.0000) 11 O 5.145512 1.572596 21.427408 ( 0.0000, 0.0000, 0.0000) 12 O -0.006361 -0.133166 25.710360 ( 0.0000, 0.0000, 0.0000) 13 O 4.440481 1.552891 24.735626 ( 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 3.196430 3.120454 20.179378 ( 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 -0.005728 3.041157 23.458382 ( 0.0000, 0.0000, 0.0000) 23 O 3.195660 3.103137 22.781683 ( 0.0000, 0.0000, 0.0000) 24 O 1.234930 4.671143 21.440186 ( 0.0000, 0.0000, 0.0000) 25 O 5.159873 4.673208 21.437061 ( 0.0000, 0.0000, 0.0000) 26 O 4.419242 4.686982 24.731330 ( 0.0000, 0.0000, 0.0000) 27 O 1.957742 4.691080 24.723269 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194691 6.224064 20.187650 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006484 6.357153 23.263489 ( 0.0000, 0.0000, 0.0000) 37 O 3.196718 6.220629 22.589793 ( 0.0000, 0.0000, 0.0000) 38 O 1.250061 7.808182 21.381382 ( 0.0000, 0.0000, 0.0000) 39 O 5.140417 7.805569 21.377973 ( 0.0000, 0.0000, 0.0000) 40 O -0.003047 6.197935 25.836889 ( 0.0000, 0.0000, 0.0000) 41 O 4.402209 7.702833 24.719219 ( 0.0000, 0.0000, 0.0000) 42 O 1.982827 7.700943 24.707873 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002185 0.030127 21.398039 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195900 1.567221 21.494223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190035 -0.048790 24.934970 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004809 1.455825 24.600577 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002245 3.128630 21.447753 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195628 4.637346 21.463734 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192243 3.196301 24.924283 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001859 6.245061 21.410186 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195927 7.812463 21.460613 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003948 7.614713 24.712964 ( 0.0000, 0.0000, 0.0000) 68 O 3.177145 3.029351 26.612498 ( 0.0000, 0.0000, 0.0000) 69 O 3.187263 0.002012 26.633808 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194865 6.195399 24.556181 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004274 4.614857 24.604890 ( 0.0000, 0.0000, 1.1000) 72 O 1.942372 1.532094 24.728124 ( 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 22:00:32 -1.98 +inf -519.246895 3 1 +0.0004 iter: 2 22:01:32 -1.66 -1.82 -565.955525 37 1 +0.0003 iter: 3 22:02:31 -1.92 -1.33 -517.132799 36 1 +0.0003 iter: 4 22:03:32 -2.71 -2.19 -516.547577 4 1 +0.0004 iter: 5 22:04:32 -2.92 -2.54 -516.409246 3 1 +0.0006 iter: 6 22:05:32 -4.01 -2.75 -516.426786 3 1 +0.0005 iter: 7 22:06:33 -3.87 -2.74 -516.385907 3 1 +0.0008 iter: 8 22:07:33 -4.65 -2.90 -516.377985 2 1 +0.0007 iter: 9 22:08:33 -4.33 -3.08 -516.370762 2 1 +0.0005 iter: 10 22:09:32 -4.37 -3.16 -516.369202 2 1 +0.0003 iter: 11 22:10:33 -4.59 -3.22 -516.368078 2 1 +0.0005 iter: 12 22:11:33 -4.87 -3.16 -516.368565 2 1 +0.0002 iter: 13 22:12:34 -4.88 -3.22 -516.365405 2 1 +0.0002 iter: 14 22:13:34 -4.69 -3.39 -516.364777 2 1 +0.0002 iter: 15 22:14:34 -4.70 -3.45 -516.363990 2 1 +0.0002 iter: 16 22:15:34 -4.99 -3.43 -516.365374 2 1 +0.0003 iter: 17 22:16:34 -5.05 -3.45 -516.363806 2 1 +0.0003 iter: 18 22:17:35 -5.15 -3.64 -516.363925 2 1 +0.0004 iter: 19 22:18:35 -5.49 -3.67 -516.363628 2 1 +0.0004 iter: 20 22:19:35 -6.02 -3.69 -516.364396 2 1 +0.0005 iter: 21 22:20:35 -6.18 -3.63 -516.363721 2 1 +0.0006 iter: 22 22:21:35 -6.04 -3.76 -516.363790 2 1 +0.0007 iter: 23 22:22:35 -6.16 -3.80 -516.363672 2 1 +0.0009 iter: 24 22:23:36 -6.45 -3.81 -516.364238 2 1 +0.0009 iter: 25 22:24:36 -6.55 -3.75 -516.363735 2 1 +0.0013 iter: 26 22:25:36 -6.29 -3.86 -516.363782 2 1 +0.0010 iter: 27 22:26:36 -6.13 -3.92 -516.363669 2 1 +0.0016 iter: 28 22:27:36 -6.21 -3.93 -516.364161 2 1 +0.0007 iter: 29 22:28:36 -6.35 -3.87 -516.363667 2 1 +0.0016 iter: 30 22:29:36 -6.02 -4.03 -516.363699 2 1 +0.0001 Converged after 30 iterations. Dipole moment: (-54.489783, -36.234676, -0.240882) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000077) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000008) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000004) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, -0.000005) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000013) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000008) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000009) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000010) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000009) 37 O ( 0.000000, 0.000000, 0.000012) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000034) 41 O ( 0.000000, 0.000000, 0.000016) 42 O ( 0.000000, 0.000000, 0.000016) 43 O ( 0.000000, 0.000000, -0.000035) 44 O ( 0.000000, 0.000000, -0.000038) 45 O ( 0.000000, 0.000000, -0.000023) 46 Ru ( 0.000000, 0.000000, 0.000015) 47 Ru ( 0.000000, 0.000000, -0.000183) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000022) 51 Ru ( 0.000000, 0.000000, -0.000040) 52 Ru ( 0.000000, 0.000000, 0.000012) 53 Ru ( 0.000000, 0.000000, 0.000045) 54 Ru ( 0.000000, 0.000000, 0.000014) 55 Ru ( 0.000000, 0.000000, -0.000113) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000035) 60 Ru ( 0.000000, 0.000000, 0.000024) 61 Ru ( 0.000000, 0.000000, 0.000028) 62 Ru ( 0.000000, 0.000000, -0.000097) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, -0.000024) 67 Ru ( 0.000000, 0.000000, 0.000089) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000404) 71 Ni ( 0.000000, 0.000000, -0.000015) 72 O ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.199684 Potential: -535.124666 External: +0.000000 XC: -380.673269 Entropy (-ST): -0.453298 Local: +23.461201 -------------------------- Free energy: -516.590348 Extrapolated: -516.363699 Dipole-layer corrected work functions: 5.699613, 6.430428 eV Spin contamination: 0.000837 electrons Fermi level: -6.06502 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12479 0.25590 -6.12477 0.25587 0 338 -6.04510 0.13390 -6.04509 0.13388 0 339 -6.02205 0.09916 -6.02207 0.09919 0 340 -6.01754 0.09298 -6.01753 0.09298 1 337 -6.14085 0.27335 -6.14096 0.27346 1 338 -6.07473 0.18281 -6.07468 0.18271 1 339 -6.05461 0.14937 -6.05457 0.14932 1 340 -6.03216 0.11378 -6.03215 0.11377 No gap Forces in eV/Ang: 0 O -0.00005 0.01824 -0.29842 1 O 0.00059 0.02178 0.58345 2 O -0.45304 -0.00362 -0.69197 3 O 0.45299 -0.00324 -0.69158 4 O 0.00282 -0.05617 -0.13632 5 O -0.00453 0.07439 0.11223 6 O 0.01835 0.00473 -0.03366 7 O -0.01903 0.00425 -0.03656 8 O -0.03868 -0.18819 0.42095 9 O -0.00707 0.05159 -0.39241 10 O 0.00371 0.09292 -0.02145 11 O 0.05374 0.10163 -0.01779 12 O -0.00045 0.66639 0.00310 13 O 0.02993 -0.22818 0.03587 14 O -0.00001 -0.00456 -0.34975 15 O 0.00044 -0.03168 0.54096 16 O -0.44294 -0.00412 -0.69162 17 O 0.44284 -0.00389 -0.69157 18 O -0.00253 -0.00318 -0.05425 19 O -0.00160 -0.07614 0.58952 20 O -0.01387 0.00936 -0.02776 21 O 0.01283 0.00786 -0.03199 22 O 0.00611 0.14611 -0.30809 23 O 0.00602 0.06269 -0.03223 24 O 0.01245 -0.01109 -0.00744 25 O -0.08750 -0.04410 0.00593 26 O 0.19149 -0.24236 0.03453 27 O -0.04679 -0.28476 0.04532 28 O -0.00070 -0.03114 -0.34572 29 O 0.00133 -0.00033 0.63720 30 O -0.44600 0.00616 -0.68197 31 O 0.44632 0.00620 -0.68155 32 O 0.01695 -0.04533 -0.11012 33 O 0.00317 0.02989 0.28463 34 O -0.02291 0.00912 -0.00448 35 O 0.02123 0.01020 -0.00855 36 O 0.00134 0.04079 0.35190 37 O 0.00626 0.02714 -0.48549 38 O -0.03538 0.00163 -0.01517 39 O 0.05466 0.04522 -0.01432 40 O -0.00985 -0.35164 0.20273 41 O 0.02875 0.10178 0.02733 42 O 0.04456 0.13304 0.03953 43 O -0.00031 0.02390 1.39948 44 O 0.00049 -0.01665 1.40978 45 O 0.00031 -0.01237 1.32532 46 Ru 0.00019 -0.00158 1.67774 47 Ru -0.00031 -0.00435 -2.38428 48 Ru -0.00150 0.04091 0.34294 49 Ru 0.00167 0.06904 -0.33715 50 Ru -0.00139 0.05828 -0.09981 51 Ru -0.02260 -0.14947 0.12137 52 Ru 0.01348 -0.13189 0.13112 53 Ru -0.02504 -0.14540 0.00807 54 Ru -0.00001 0.00063 1.71280 55 Ru -0.00090 0.11170 -2.34999 56 Ru -0.00168 0.02041 0.33190 57 Ru 0.00168 -0.00626 -0.40653 58 Ru 0.00494 -0.07200 0.15161 59 Ru 0.01775 0.12128 0.19736 60 Ru -0.07586 0.24581 0.04729 61 Ru -0.00014 0.00521 1.68867 62 Ru -0.00107 -0.10610 -2.34799 63 Ru -0.00495 -0.00371 0.38463 64 Ru 0.00249 -0.02758 -0.47654 65 Ru 0.01236 0.01451 -0.18299 66 Ru -0.00831 -0.05470 0.26550 67 Ru -0.02199 -0.14344 -0.39867 68 O -0.01242 0.03935 -0.11372 69 O 0.01405 -0.02565 -0.23804 70 Ni -0.04919 0.03749 0.00614 71 Ni -0.03148 0.07167 0.01833 72 O -0.00972 0.03554 0.03030 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196207 0.017013 20.176883 ( 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 -0.004079 -0.032233 23.341876 ( 0.0000, 0.0000, 0.0000) 9 O 3.197262 -0.004118 22.764294 ( 0.0000, 0.0000, 0.0000) 10 O 1.244609 1.576491 21.429058 ( 0.0000, 0.0000, 0.0000) 11 O 5.147135 1.576368 21.427250 ( 0.0000, 0.0000, 0.0000) 12 O -0.004507 -0.100562 25.710270 ( 0.0000, 0.0000, 0.0000) 13 O 4.441661 1.540568 24.736784 ( 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 3.195839 3.121516 20.176265 ( 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 -0.007107 3.046212 23.444495 ( 0.0000, 0.0000, 0.0000) 23 O 3.196330 3.105552 22.781708 ( 0.0000, 0.0000, 0.0000) 24 O 1.235090 4.672930 21.440033 ( 0.0000, 0.0000, 0.0000) 25 O 5.156950 4.673451 21.436607 ( 0.0000, 0.0000, 0.0000) 26 O 4.427198 4.679442 24.734838 ( 0.0000, 0.0000, 0.0000) 27 O 1.955928 4.682254 24.725913 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195231 6.221357 20.182010 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006902 6.357286 23.273352 ( 0.0000, 0.0000, 0.0000) 37 O 3.196858 6.223763 22.573214 ( 0.0000, 0.0000, 0.0000) 38 O 1.247790 7.809032 21.379289 ( 0.0000, 0.0000, 0.0000) 39 O 5.143650 7.808655 21.375671 ( 0.0000, 0.0000, 0.0000) 40 O -0.002657 6.187469 25.840139 ( 0.0000, 0.0000, 0.0000) 41 O 4.402718 7.707765 24.723113 ( 0.0000, 0.0000, 0.0000) 42 O 1.984062 7.707349 24.711768 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001752 0.032674 21.397543 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195929 1.566248 21.492053 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191846 -0.050213 24.937506 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005606 1.457546 24.599162 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002188 3.130844 21.451647 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195617 4.638755 21.464834 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190849 3.199428 24.922358 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002116 6.246458 21.407488 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195956 7.811265 21.458831 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004168 7.616930 24.707908 ( 0.0000, 0.0000, 0.0000) 68 O 3.177561 3.029059 26.607933 ( 0.0000, 0.0000, 0.0000) 69 O 3.186390 0.002094 26.631250 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194368 6.196819 24.554505 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005213 4.618700 24.605659 ( 0.0000, 0.0000, 1.1000) 72 O 1.942126 1.535187 24.729253 ( 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 22:32:14 -2.19 +inf -516.527057 3 1 +0.0003 iter: 2 22:33:14 -3.11 -2.62 -516.498843 3 1 +0.0003 iter: 3 22:34:15 -3.53 -2.59 -516.571306 3 1 +0.0000 iter: 4 22:35:15 -3.87 -2.51 -516.425214 3 1 +0.0002 iter: 5 22:36:15 -4.41 -2.90 -516.413712 2 1 +0.0002 iter: 6 22:37:15 -4.50 -3.11 -516.409075 2 1 +0.0004 iter: 7 22:38:15 -4.66 -3.17 -516.406204 2 1 -0.0000 iter: 8 22:39:15 -4.77 -3.19 -516.413689 2 1 -0.0000 iter: 9 22:40:15 -4.94 -3.05 -516.403723 2 1 -0.0000 iter: 10 22:41:15 -4.95 -3.30 -516.404135 2 1 -0.0001 iter: 11 22:42:15 -4.78 -3.34 -516.402858 2 1 -0.0001 iter: 12 22:43:15 -4.92 -3.43 -516.402622 2 1 -0.0001 iter: 13 22:44:15 -4.93 -3.50 -516.401965 2 1 +0.0001 iter: 14 22:45:15 -5.36 -3.38 -516.402833 2 1 +0.0003 iter: 15 22:46:15 -5.16 -3.51 -516.401587 2 1 +0.0004 iter: 16 22:47:15 -4.92 -3.67 -516.401419 2 1 +0.0002 iter: 17 22:48:15 -5.29 -3.69 -516.401239 2 1 -0.0000 iter: 18 22:49:15 -5.62 -3.74 -516.401560 2 1 -0.0000 iter: 19 22:50:15 -5.83 -3.80 -516.400830 2 1 -0.0000 iter: 20 22:51:16 -5.98 -3.67 -516.400983 2 1 +0.0000 iter: 21 22:52:16 -6.43 -4.02 -516.400844 2 1 +0.0001 Converged after 21 iterations. Dipole moment: (-54.325671, -37.692963, -0.241749) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000041) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000011) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 Ru ( 0.000000, 0.000000, 0.000024) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000025) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, 0.000013) 54 Ru ( 0.000000, 0.000000, 0.000026) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000019) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, 0.000038) 62 Ru ( 0.000000, 0.000000, -0.000008) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000018) 67 Ru ( 0.000000, 0.000000, 0.000033) 68 O ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, -0.000009) 70 Ni ( 0.000000, 0.000000, 0.000046) 71 Ni ( 0.000000, 0.000000, -0.000096) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.121355 Potential: -535.943706 External: +0.000000 XC: -380.795368 Entropy (-ST): -0.450841 Local: +23.442296 -------------------------- Free energy: -516.626264 Extrapolated: -516.400844 Dipole-layer corrected work functions: 5.699473, 6.432919 eV Spin contamination: 0.000272 electrons Fermi level: -6.06620 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13026 0.26089 -6.13027 0.26090 0 338 -6.04726 0.13548 -6.04726 0.13548 0 339 -6.02240 0.09800 -6.02239 0.09799 0 340 -6.02007 0.09482 -6.02007 0.09482 1 337 -6.14138 0.27271 -6.14138 0.27271 1 338 -6.07490 0.18114 -6.07490 0.18113 1 339 -6.05626 0.15016 -6.05625 0.15015 1 340 -6.03181 0.11151 -6.03180 0.11150 No gap Forces in eV/Ang: 0 O -0.00018 0.02301 -0.29836 1 O 0.00060 0.02304 0.58025 2 O -0.45400 -0.00299 -0.68845 3 O 0.45400 -0.00281 -0.68804 4 O 0.00105 -0.00730 -0.02701 5 O 0.00019 0.10301 0.11187 6 O 0.01891 0.00445 -0.03832 7 O -0.01994 0.00392 -0.04199 8 O 0.00655 -0.01195 0.00592 9 O -0.00542 -0.01129 -0.03598 10 O -0.00562 0.00692 0.00170 11 O 0.01170 0.01059 0.00037 12 O 0.01295 0.00690 -0.00709 13 O -0.01499 -0.00333 -0.00900 14 O -0.00018 -0.00181 -0.35352 15 O 0.00084 -0.03483 0.54206 16 O -0.44356 -0.00451 -0.68883 17 O 0.44370 -0.00434 -0.68872 18 O 0.00022 -0.00264 0.00783 19 O -0.00060 -0.06912 0.61060 20 O -0.00871 0.00858 -0.04167 21 O 0.00750 0.00831 -0.04566 22 O 0.01341 0.01213 -0.00193 23 O 0.00212 -0.00275 -0.01016 24 O 0.00444 -0.00486 -0.00008 25 O -0.00688 -0.00631 0.00278 26 O 0.00886 -0.02769 -0.00984 27 O 0.00050 -0.01875 -0.00959 28 O -0.00034 -0.02689 -0.34393 29 O 0.00130 -0.00071 0.63788 30 O -0.44804 0.00602 -0.67891 31 O 0.44807 0.00595 -0.67867 32 O 0.00286 -0.00496 -0.01386 33 O 0.00089 0.04140 0.26882 34 O -0.02283 0.00519 -0.01146 35 O 0.02142 0.00601 -0.01507 36 O 0.00222 -0.01056 0.01398 37 O -0.00186 0.00382 0.03512 38 O -0.00589 -0.00134 0.00762 39 O 0.00741 -0.00066 0.00655 40 O 0.00161 0.00000 0.04827 41 O 0.01405 -0.00687 0.01356 42 O -0.00608 0.00263 0.00645 43 O 0.00009 0.02565 1.40474 44 O 0.00009 -0.01702 1.41887 45 O 0.00051 -0.01252 1.33085 46 Ru 0.00021 -0.00210 1.67754 47 Ru -0.00050 -0.01058 -2.39238 48 Ru -0.00191 0.04020 0.29536 49 Ru 0.00142 0.07487 -0.33284 50 Ru 0.00745 0.02340 0.04607 51 Ru 0.00133 0.01154 0.01098 52 Ru -0.03178 -0.01851 -0.07766 53 Ru 0.00665 0.08962 -0.11859 54 Ru 0.00006 0.00054 1.71247 55 Ru -0.00122 0.11701 -2.35865 56 Ru -0.00234 0.03414 0.31104 57 Ru 0.00167 -0.02683 -0.40916 58 Ru 0.00373 -0.00981 -0.03574 59 Ru -0.00503 -0.01111 0.02272 60 Ru 0.03048 0.01057 -0.03517 61 Ru -0.00003 0.00636 1.68855 62 Ru -0.00107 -0.10478 -2.35567 63 Ru -0.00459 -0.01630 0.33795 64 Ru 0.00144 -0.03233 -0.46688 65 Ru -0.00440 -0.01373 0.03142 66 Ru 0.00067 -0.00772 0.02117 67 Ru 0.00197 -0.00579 0.08545 68 O 0.00423 0.00744 0.00072 69 O 0.00905 -0.01957 -0.01126 70 Ni -0.00954 -0.01466 -0.01547 71 Ni 0.00424 -0.00893 -0.01848 72 O 0.01763 -0.00653 -0.01064 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196215 0.016630 20.176349 ( 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 -0.004115 -0.033004 23.342274 ( 0.0000, 0.0000, 0.0000) 9 O 3.197182 -0.004418 22.763307 ( 0.0000, 0.0000, 0.0000) 10 O 1.244612 1.576773 21.429035 ( 0.0000, 0.0000, 0.0000) 11 O 5.147257 1.576717 21.427199 ( 0.0000, 0.0000, 0.0000) 12 O -0.004119 -0.099356 25.710472 ( 0.0000, 0.0000, 0.0000) 13 O 4.441211 1.540495 24.736656 ( 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 3.195813 3.121575 20.176311 ( 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 -0.006981 3.046279 23.444224 ( 0.0000, 0.0000, 0.0000) 23 O 3.196369 3.105560 22.781302 ( 0.0000, 0.0000, 0.0000) 24 O 1.235191 4.673023 21.440015 ( 0.0000, 0.0000, 0.0000) 25 O 5.156741 4.673462 21.436551 ( 0.0000, 0.0000, 0.0000) 26 O 4.427582 4.679062 24.734713 ( 0.0000, 0.0000, 0.0000) 27 O 1.955694 4.682132 24.725737 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195292 6.221098 20.181468 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006912 6.356435 23.273898 ( 0.0000, 0.0000, 0.0000) 37 O 3.196841 6.223880 22.573457 ( 0.0000, 0.0000, 0.0000) 38 O 1.247614 7.809187 21.379382 ( 0.0000, 0.0000, 0.0000) 39 O 5.143858 7.808908 21.375735 ( 0.0000, 0.0000, 0.0000) 40 O -0.002584 6.188518 25.841276 ( 0.0000, 0.0000, 0.0000) 41 O 4.403033 7.707891 24.723554 ( 0.0000, 0.0000, 0.0000) 42 O 1.983962 7.707698 24.712040 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001580 0.033465 21.398574 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195932 1.566370 21.492269 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191262 -0.050778 24.937146 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005623 1.458147 24.597397 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002095 3.130712 21.451489 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195570 4.638470 21.465489 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191288 3.200039 24.921979 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002218 6.246556 21.407159 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195947 7.810560 21.459375 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004112 7.616175 24.709327 ( 0.0000, 0.0000, 0.0000) 68 O 3.177692 3.029104 26.607626 ( 0.0000, 0.0000, 0.0000) 69 O 3.186465 0.001677 26.631027 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194184 6.196647 24.554086 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005192 4.618786 24.605544 ( 0.0000, 0.0000, 1.1000) 72 O 1.942644 1.535272 24.729037 ( 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 22:54:54 -3.43 +inf -517.508182 3 1 -0.0001 iter: 2 22:55:54 -2.36 -2.12 -532.797846 4 1 +0.0000 iter: 3 22:56:55 -2.59 -1.49 -516.442361 3 1 +0.0000 iter: 4 22:57:55 -3.32 -2.95 -516.424200 2 1 +0.0000 iter: 5 22:58:56 -3.89 -3.14 -516.410455 2 1 +0.0001 iter: 6 22:59:56 -4.44 -3.37 -516.404819 3 1 +0.0001 iter: 7 23:00:56 -4.98 -3.23 -516.402352 2 1 +0.0001 iter: 8 23:01:56 -5.37 -3.56 -516.401570 2 1 +0.0000 iter: 9 23:02:56 -5.48 -3.53 -516.401106 2 1 -0.0000 iter: 10 23:03:57 -5.89 -3.82 -516.401007 2 1 -0.0000 iter: 11 23:04:57 -6.04 -3.90 -516.401227 2 1 -0.0000 iter: 12 23:05:57 -6.81 -4.05 -516.400913 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-54.369051, -37.639109, -0.241532) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000012) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 Ru ( 0.000000, 0.000000, 0.000014) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000006) 51 Ru ( 0.000000, 0.000000, -0.000018) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000008) 54 Ru ( 0.000000, 0.000000, 0.000017) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000011) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, 0.000026) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000032) 68 O ( 0.000000, 0.000000, 0.000006) 69 O ( 0.000000, 0.000000, -0.000003) 70 Ni ( 0.000000, 0.000000, 0.000037) 71 Ni ( 0.000000, 0.000000, -0.000122) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.936853 Potential: -536.685208 External: +0.000000 XC: -380.875815 Entropy (-ST): -0.450908 Local: +23.448711 -------------------------- Free energy: -516.626367 Extrapolated: -516.400913 Dipole-layer corrected work functions: 5.700657, 6.433443 eV Spin contamination: 0.000234 electrons Fermi level: -6.06705 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13074 0.26047 -6.13074 0.26047 0 338 -6.04800 0.13529 -6.04800 0.13529 0 339 -6.02338 0.09818 -6.02337 0.09817 0 340 -6.02091 0.09480 -6.02091 0.09480 1 337 -6.14202 0.27249 -6.14201 0.27249 1 338 -6.07583 0.18126 -6.07583 0.18126 1 339 -6.05727 0.15041 -6.05726 0.15041 1 340 -6.03269 0.11156 -6.03269 0.11156 No gap Forces in eV/Ang: 0 O -0.00021 0.02015 -0.29700 1 O 0.00055 0.02338 0.57860 2 O -0.45509 -0.00300 -0.68775 3 O 0.45508 -0.00291 -0.68739 4 O 0.00131 -0.01306 -0.03517 5 O -0.00071 0.10134 0.11675 6 O 0.01890 0.00507 -0.03488 7 O -0.01967 0.00492 -0.03814 8 O -0.01380 -0.02542 0.05078 9 O 0.00415 -0.01514 -0.13213 10 O -0.00087 0.01768 -0.01054 11 O 0.01730 0.02114 -0.00759 12 O 0.00958 0.16604 -0.02233 13 O 0.02263 -0.05740 0.01509 14 O -0.00008 -0.00013 -0.34879 15 O 0.00085 -0.03532 0.54495 16 O -0.44519 -0.00433 -0.68819 17 O 0.44535 -0.00415 -0.68808 18 O 0.00003 0.00573 -0.00013 19 O -0.00068 -0.07418 0.59756 20 O -0.01194 0.00873 -0.03272 21 O 0.01055 0.00805 -0.03712 22 O 0.01706 0.03230 -0.06886 23 O -0.00242 0.02282 -0.02509 24 O 0.01248 -0.00516 -0.00174 25 O -0.02729 -0.01260 0.00120 26 O 0.06547 -0.06933 0.01878 27 O -0.02196 -0.06020 0.01768 28 O -0.00015 -0.02568 -0.34459 29 O 0.00121 -0.00003 0.63671 30 O -0.44864 0.00594 -0.67817 31 O 0.44866 0.00590 -0.67789 32 O 0.00265 -0.01709 -0.01578 33 O 0.00192 0.04699 0.30020 34 O -0.02415 0.00620 -0.00468 35 O 0.02288 0.00697 -0.00838 36 O -0.00294 -0.01015 0.07416 37 O -0.00228 0.02575 -0.07348 38 O -0.01490 -0.01195 -0.00291 39 O 0.02057 -0.00337 -0.00112 40 O -0.00100 -0.06502 0.06383 41 O 0.02504 0.02447 0.00528 42 O -0.00081 0.04003 -0.00277 43 O 0.00006 0.02650 1.39805 44 O 0.00024 -0.01679 1.40940 45 O 0.00046 -0.01358 1.32562 46 Ru 0.00019 -0.00218 1.67248 47 Ru -0.00045 -0.01173 -2.39319 48 Ru -0.00162 0.03529 0.32165 49 Ru 0.00098 0.07816 -0.32518 50 Ru -0.01197 -0.04477 -0.06780 51 Ru -0.00098 -0.05021 0.00409 52 Ru 0.03338 -0.00035 0.04819 53 Ru -0.00946 -0.07938 0.09308 54 Ru 0.00011 0.00075 1.70843 55 Ru -0.00124 0.11882 -2.35988 56 Ru -0.00276 0.03864 0.33239 57 Ru 0.00179 -0.03406 -0.40129 58 Ru -0.00312 0.00102 0.01171 59 Ru 0.00637 0.02432 -0.00539 60 Ru -0.03349 0.01337 0.03492 61 Ru -0.00004 0.00630 1.68362 62 Ru -0.00096 -0.10552 -2.35572 63 Ru -0.00408 -0.02058 0.37213 64 Ru 0.00115 -0.02678 -0.44731 65 Ru 0.00762 0.01281 -0.03478 66 Ru 0.00175 0.03487 0.02362 67 Ru -0.02129 0.02801 -0.13104 68 O -0.00710 0.00498 -0.02266 69 O 0.01968 -0.01082 -0.06430 70 Ni -0.00506 0.00797 -0.00662 71 Ni -0.00175 0.00411 -0.00388 72 O -0.00992 -0.01006 0.01706 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196239 0.013853 20.171740 ( 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 -0.004888 -0.039419 23.347605 ( 0.0000, 0.0000, 0.0000) 9 O 3.196776 -0.006213 22.751846 ( 0.0000, 0.0000, 0.0000) 10 O 1.244608 1.579248 21.428851 ( 0.0000, 0.0000, 0.0000) 11 O 5.148528 1.579579 21.426879 ( 0.0000, 0.0000, 0.0000) 12 O -0.001491 -0.084856 25.711016 ( 0.0000, 0.0000, 0.0000) 13 O 4.439308 1.537214 24.736344 ( 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 3.122131 20.175954 ( 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 -0.006330 3.048060 23.439135 ( 0.0000, 0.0000, 0.0000) 23 O 3.196716 3.106381 22.778753 ( 0.0000, 0.0000, 0.0000) 24 O 1.235961 4.673807 21.439876 ( 0.0000, 0.0000, 0.0000) 25 O 5.154731 4.673455 21.436156 ( 0.0000, 0.0000, 0.0000) 26 O 4.432027 4.674570 24.734831 ( 0.0000, 0.0000, 0.0000) 27 O 1.953902 4.679015 24.725406 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195728 6.219015 20.177185 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007079 6.351598 23.279634 ( 0.0000, 0.0000, 0.0000) 37 O 3.196728 6.225485 22.571392 ( 0.0000, 0.0000, 0.0000) 38 O 1.245945 7.810000 21.379428 ( 0.0000, 0.0000, 0.0000) 39 O 5.145944 7.810711 21.375593 ( 0.0000, 0.0000, 0.0000) 40 O -0.002024 6.192246 25.849248 ( 0.0000, 0.0000, 0.0000) 41 O 4.405366 7.710098 24.727203 ( 0.0000, 0.0000, 0.0000) 42 O 1.983289 7.711438 24.714438 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000685 0.037334 21.403759 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196017 1.566611 21.492751 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188782 -0.053900 24.935425 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005900 1.461837 24.588178 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001640 3.130534 21.450646 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195292 4.637255 21.468508 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193310 3.203590 24.919310 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002761 6.247585 21.405313 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195962 7.807270 21.461460 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004106 7.613791 24.715674 ( 0.0000, 0.0000, 0.0000) 68 O 3.178531 3.029286 26.604898 ( 0.0000, 0.0000, 0.0000) 69 O 3.186963 -0.000901 26.628239 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193062 6.195870 24.551359 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005142 4.619905 24.605180 ( 0.0000, 0.0000, 1.1000) 72 O 1.945415 1.536297 24.728216 ( 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 23:08:36 -2.46 +inf -517.341680 3 1 -0.0002 iter: 2 23:09:36 -2.29 -2.14 -530.715850 3 1 +0.0000 iter: 3 23:10:36 -2.55 -1.51 -516.444642 3 1 -0.0001 iter: 4 23:11:36 -3.27 -2.89 -516.436643 2 1 -0.0001 iter: 5 23:12:35 -3.95 -2.92 -516.412189 2 1 -0.0001 iter: 6 23:13:35 -4.26 -3.13 -516.403522 3 1 -0.0001 iter: 7 23:14:36 -4.50 -3.04 -516.406914 3 1 -0.0001 iter: 8 23:15:35 -4.92 -3.13 -516.396315 2 1 -0.0001 iter: 9 23:16:36 -5.12 -3.30 -516.395214 2 1 -0.0001 iter: 10 23:17:36 -5.42 -3.53 -516.394870 2 1 -0.0001 iter: 11 23:18:36 -5.52 -3.57 -516.395605 2 1 -0.0001 iter: 12 23:19:36 -6.12 -3.54 -516.394548 2 1 -0.0000 iter: 13 23:20:36 -5.95 -3.64 -516.395188 2 1 -0.0000 iter: 14 23:21:36 -5.78 -3.63 -516.395137 2 1 -0.0000 iter: 15 23:22:36 -5.73 -3.69 -516.395323 2 1 -0.0000 iter: 16 23:23:36 -5.51 -3.74 -516.397306 2 1 +0.0000 iter: 17 23:24:36 -5.57 -3.25 -516.394742 2 1 +0.0000 iter: 18 23:25:36 -5.98 -4.05 -516.394612 2 1 +0.0001 iter: 19 23:26:36 -6.14 -4.13 -516.394508 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-54.554813, -37.739105, -0.243276) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000052) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000016) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 Ru ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000011) 51 Ru ( 0.000000, 0.000000, -0.000015) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000008) 54 Ru ( 0.000000, 0.000000, 0.000011) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, 0.000019) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, 0.000037) 68 O ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, -0.000002) 70 Ni ( 0.000000, 0.000000, 0.000049) 71 Ni ( 0.000000, 0.000000, -0.000164) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.989415 Potential: -536.696030 External: +0.000000 XC: -380.900861 Entropy (-ST): -0.452094 Local: +23.439016 -------------------------- Free energy: -516.620555 Extrapolated: -516.394508 Dipole-layer corrected work functions: 5.698014, 6.436093 eV Spin contamination: 0.000236 electrons Fermi level: -6.06705 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13075 0.26047 -6.13075 0.26047 0 338 -6.04817 0.13556 -6.04817 0.13556 0 339 -6.02342 0.09823 -6.02342 0.09823 0 340 -6.02198 0.09625 -6.02198 0.09626 1 337 -6.14242 0.27289 -6.14242 0.27289 1 338 -6.07530 0.18038 -6.07530 0.18038 1 339 -6.05790 0.15146 -6.05790 0.15146 1 340 -6.03259 0.11140 -6.03259 0.11140 No gap Forces in eV/Ang: 0 O -0.00027 0.02294 -0.30137 1 O 0.00038 0.02454 0.57716 2 O -0.45435 -0.00243 -0.68695 3 O 0.45432 -0.00237 -0.68637 4 O -0.00020 -0.00121 0.11929 5 O 0.00407 0.12722 0.17706 6 O 0.02013 0.00923 -0.04149 7 O -0.02155 0.00867 -0.04501 8 O 0.00380 0.05733 -0.05419 9 O 0.00377 0.01254 0.16009 10 O 0.03551 -0.02920 0.02773 11 O -0.04120 -0.04069 0.03119 12 O -0.01431 -0.11674 -0.10649 13 O 0.05590 0.02974 -0.05340 14 O 0.00007 -0.00031 -0.35120 15 O 0.00107 -0.03753 0.54212 16 O -0.44430 -0.00432 -0.68754 17 O 0.44461 -0.00411 -0.68748 18 O 0.00075 -0.01180 0.01864 19 O 0.00131 -0.07248 0.57727 20 O -0.00537 0.00447 -0.04825 21 O 0.00402 0.00479 -0.05165 22 O -0.00460 0.00196 -0.03249 23 O -0.00027 -0.02547 0.09901 24 O -0.03086 -0.01049 0.00244 25 O 0.04241 -0.00573 0.00302 26 O -0.03757 0.12929 -0.02487 27 O 0.03628 0.07363 -0.01184 28 O 0.00010 -0.02272 -0.34244 29 O 0.00119 0.00044 0.63609 30 O -0.44853 0.00552 -0.67689 31 O 0.44844 0.00557 -0.67654 32 O -0.01040 0.00014 0.12071 33 O -0.00047 0.04158 0.27352 34 O -0.01945 0.00175 -0.02328 35 O 0.01816 0.00225 -0.02602 36 O 0.00260 0.07181 -0.05708 37 O 0.00105 -0.05129 0.02862 38 O 0.01851 -0.01833 0.01788 39 O -0.01842 -0.02437 0.02086 40 O 0.00651 -0.14390 0.08877 41 O -0.07029 -0.11196 -0.04306 42 O -0.00945 -0.12007 -0.03948 43 O -0.00016 0.02779 1.41401 44 O 0.00013 -0.01597 1.42841 45 O 0.00064 -0.01490 1.34036 46 Ru 0.00020 -0.00244 1.68073 47 Ru -0.00038 -0.01513 -2.39225 48 Ru -0.00147 0.03089 0.28755 49 Ru 0.00063 0.06566 -0.32534 50 Ru -0.02381 -0.13225 -0.11791 51 Ru 0.01416 -0.04483 -0.12595 52 Ru 0.08754 0.12074 -0.00477 53 Ru 0.01125 -0.08736 0.18715 54 Ru 0.00018 0.00027 1.71727 55 Ru -0.00163 0.12060 -2.36051 56 Ru -0.00340 0.04691 0.33061 57 Ru 0.00211 -0.03442 -0.41200 58 Ru -0.00807 0.13423 -0.04654 59 Ru -0.00035 0.05855 -0.13011 60 Ru -0.04045 -0.17366 0.06533 61 Ru 0.00004 0.00709 1.69230 62 Ru -0.00082 -0.10378 -2.35422 63 Ru -0.00424 -0.02638 0.32983 64 Ru 0.00067 -0.02191 -0.45088 65 Ru 0.00589 -0.00077 0.12805 66 Ru 0.00853 0.08057 -0.19289 67 Ru -0.01484 0.19962 -0.08262 68 O -0.00328 0.01938 -0.01551 69 O 0.00581 -0.01523 0.01049 70 Ni 0.03986 0.02603 0.02000 71 Ni 0.01575 -0.02450 0.00380 72 O -0.07509 -0.01468 -0.06263 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196228 0.015798 20.174968 ( 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 -0.004282 -0.034629 23.343708 ( 0.0000, 0.0000, 0.0000) 9 O 3.197082 -0.005087 22.760104 ( 0.0000, 0.0000, 0.0000) 10 O 1.244679 1.577410 21.429130 ( 0.0000, 0.0000, 0.0000) 11 O 5.147604 1.577468 21.427255 ( 0.0000, 0.0000, 0.0000) 12 O -0.003478 -0.095178 25.710047 ( 0.0000, 0.0000, 0.0000) 13 O 4.440989 1.539640 24.736509 ( 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 3.195746 3.121644 20.176216 ( 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 -0.006699 3.046882 23.442342 ( 0.0000, 0.0000, 0.0000) 23 O 3.196477 3.105870 22.780948 ( 0.0000, 0.0000, 0.0000) 24 O 1.235322 4.673137 21.440043 ( 0.0000, 0.0000, 0.0000) 25 O 5.156260 4.673378 21.436533 ( 0.0000, 0.0000, 0.0000) 26 O 4.428972 4.677636 24.734549 ( 0.0000, 0.0000, 0.0000) 27 O 1.955358 4.680978 24.725568 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195381 6.220598 20.180525 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006940 6.355596 23.275973 ( 0.0000, 0.0000, 0.0000) 37 O 3.196807 6.224154 22.572648 ( 0.0000, 0.0000, 0.0000) 38 O 1.247169 7.809329 21.379533 ( 0.0000, 0.0000, 0.0000) 39 O 5.144438 7.809271 21.375836 ( 0.0000, 0.0000, 0.0000) 40 O -0.002375 6.189220 25.844667 ( 0.0000, 0.0000, 0.0000) 41 O 4.403536 7.708535 24.724814 ( 0.0000, 0.0000, 0.0000) 42 O 1.983737 7.708697 24.712778 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001438 0.033669 21.399734 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195983 1.566143 21.492266 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190747 -0.051198 24.936276 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005606 1.458998 24.595474 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002019 3.130853 21.450535 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195462 4.638489 21.465745 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191754 3.200592 24.921160 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002302 6.246991 21.407475 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195977 7.810190 21.459564 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004242 7.616711 24.710596 ( 0.0000, 0.0000, 0.0000) 68 O 3.177953 3.029266 26.606704 ( 0.0000, 0.0000, 0.0000) 69 O 3.186709 0.000689 26.629419 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193918 6.196469 24.553467 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005048 4.619028 24.605606 ( 0.0000, 0.0000, 1.1000) 72 O 1.943191 1.535609 24.728637 ( 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 23:29:14 -2.70 +inf -516.666283 3 1 -0.0002 iter: 2 23:30:15 -2.77 -2.43 -520.584694 3 1 +0.0000 iter: 3 23:31:15 -3.06 -1.74 -516.410723 3 1 -0.0000 iter: 4 23:32:15 -3.78 -3.14 -516.404781 2 1 -0.0000 iter: 5 23:33:16 -4.31 -3.39 -516.403315 1 1 -0.0000 iter: 6 23:34:15 -4.73 -3.52 -516.402558 2 1 -0.0000 iter: 7 23:35:15 -5.19 -3.58 -516.401791 2 1 -0.0000 iter: 8 23:36:15 -5.46 -3.45 -516.402715 2 1 -0.0000 iter: 9 23:37:15 -5.91 -3.57 -516.401700 2 1 -0.0000 iter: 10 23:38:16 -5.90 -3.77 -516.401587 2 1 -0.0000 iter: 11 23:39:16 -5.96 -3.83 -516.401349 2 1 -0.0000 iter: 12 23:40:17 -5.97 -3.88 -516.403262 2 1 -0.0000 iter: 13 23:41:16 -6.04 -3.57 -516.401368 2 1 +0.0000 iter: 14 23:42:17 -5.97 -4.02 -516.401410 2 1 -0.0000 iter: 15 23:43:16 -6.07 -4.07 -516.401303 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-54.426146, -37.625144, -0.243546) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000007) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000012) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000021) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000009) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000002) 46 Ru ( 0.000000, 0.000000, 0.000012) 47 Ru ( 0.000000, 0.000000, -0.000008) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000018) 51 Ru ( 0.000000, 0.000000, -0.000018) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000009) 54 Ru ( 0.000000, 0.000000, 0.000014) 55 Ru ( 0.000000, 0.000000, 0.000010) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000012) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, 0.000022) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000011) 67 Ru ( 0.000000, 0.000000, 0.000070) 68 O ( 0.000000, 0.000000, 0.000011) 69 O ( 0.000000, 0.000000, -0.000003) 70 Ni ( 0.000000, 0.000000, 0.000069) 71 Ni ( 0.000000, 0.000000, -0.000198) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.848869 Potential: -536.608287 External: +0.000000 XC: -380.860749 Entropy (-ST): -0.451104 Local: +23.444414 -------------------------- Free energy: -516.626855 Extrapolated: -516.401303 Dipole-layer corrected work functions: 5.697807, 6.436706 eV Spin contamination: 0.000355 electrons Fermi level: -6.06726 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13102 0.26055 -6.13102 0.26055 0 338 -6.04821 0.13530 -6.04821 0.13530 0 339 -6.02336 0.09787 -6.02335 0.09786 0 340 -6.02107 0.09474 -6.02107 0.09473 1 337 -6.14300 0.27326 -6.14300 0.27326 1 338 -6.07593 0.18108 -6.07593 0.18108 1 339 -6.05780 0.15096 -6.05780 0.15095 1 340 -6.03289 0.11154 -6.03289 0.11154 No gap Forces in eV/Ang: 0 O -0.00026 0.02266 -0.29286 1 O 0.00056 0.02354 0.57557 2 O -0.45531 -0.00287 -0.68580 3 O 0.45530 -0.00278 -0.68538 4 O 0.00058 -0.00379 0.01171 5 O -0.00011 0.10488 0.12668 6 O 0.02081 0.00488 -0.03228 7 O -0.02148 0.00468 -0.03574 8 O -0.00514 -0.00267 0.01458 9 O 0.00173 -0.00382 -0.02868 10 O -0.00197 0.00203 -0.00184 11 O 0.00708 0.00028 0.00078 12 O 0.00206 0.05151 -0.01120 13 O 0.02669 -0.02516 0.00904 14 O -0.00015 -0.00228 -0.34827 15 O 0.00091 -0.03584 0.54145 16 O -0.44511 -0.00436 -0.68602 17 O 0.44530 -0.00415 -0.68594 18 O 0.00097 0.00495 0.00813 19 O -0.00082 -0.07605 0.59028 20 O -0.00925 0.00864 -0.03224 21 O 0.00790 0.00805 -0.03664 22 O 0.00694 0.01054 -0.03842 23 O -0.00132 0.00839 -0.00312 24 O 0.00409 -0.00596 -0.00564 25 O -0.00939 -0.00967 -0.00345 26 O 0.03586 -0.02496 0.00246 27 O -0.01068 -0.02713 0.00223 28 O -0.00015 -0.02509 -0.34302 29 O 0.00121 0.00030 0.63227 30 O -0.44901 0.00585 -0.67613 31 O 0.44900 0.00585 -0.67584 32 O -0.00030 -0.00601 0.01160 33 O 0.00123 0.04702 0.30052 34 O -0.02257 0.00518 -0.00201 35 O 0.02141 0.00592 -0.00597 36 O -0.00037 -0.00424 0.04751 37 O -0.00261 0.01371 -0.02203 38 O -0.00104 -0.01335 0.00109 39 O 0.00358 -0.00921 0.00283 40 O -0.00074 -0.04736 0.03047 41 O -0.00015 -0.00883 -0.00897 42 O -0.00666 -0.00068 -0.01303 43 O 0.00002 0.02583 1.41321 44 O 0.00021 -0.01589 1.42525 45 O 0.00052 -0.01347 1.33800 46 Ru 0.00017 -0.00226 1.67537 47 Ru -0.00041 -0.01202 -2.38841 48 Ru -0.00143 0.03381 0.32645 49 Ru 0.00096 0.06986 -0.31983 50 Ru -0.00630 -0.00710 -0.04126 51 Ru -0.00218 -0.02678 0.00537 52 Ru 0.02392 -0.00621 0.04035 53 Ru -0.00665 -0.04185 0.07492 54 Ru 0.00011 0.00063 1.71313 55 Ru -0.00132 0.11718 -2.35679 56 Ru -0.00277 0.03881 0.33341 57 Ru 0.00166 -0.02856 -0.39896 58 Ru -0.00142 -0.00548 0.02536 59 Ru 0.00661 -0.00540 0.00397 60 Ru -0.01435 -0.01520 0.02477 61 Ru -0.00006 0.00655 1.68845 62 Ru -0.00094 -0.10362 -2.35298 63 Ru -0.00369 -0.02123 0.37936 64 Ru 0.00091 -0.02783 -0.44360 65 Ru 0.00537 0.00201 -0.04220 66 Ru -0.00029 0.02249 0.02785 67 Ru -0.01305 -0.01325 -0.05845 68 O -0.00470 0.00588 -0.02049 69 O 0.01366 -0.00829 -0.03051 70 Ni 0.00201 0.01929 0.00638 71 Ni -0.00226 -0.01918 0.00351 72 O -0.02097 -0.00882 0.00954 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196233 0.015732 20.175124 ( 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 -0.004274 -0.034668 23.343720 ( 0.0000, 0.0000, 0.0000) 9 O 3.197059 -0.005131 22.759977 ( 0.0000, 0.0000, 0.0000) 10 O 1.244671 1.577444 21.429171 ( 0.0000, 0.0000, 0.0000) 11 O 5.147663 1.577476 21.427314 ( 0.0000, 0.0000, 0.0000) 12 O -0.003401 -0.094890 25.710073 ( 0.0000, 0.0000, 0.0000) 13 O 4.441308 1.539395 24.736512 ( 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 3.195757 3.121677 20.176334 ( 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 -0.006614 3.046896 23.441948 ( 0.0000, 0.0000, 0.0000) 23 O 3.196486 3.105868 22.780997 ( 0.0000, 0.0000, 0.0000) 24 O 1.235338 4.673097 21.439952 ( 0.0000, 0.0000, 0.0000) 25 O 5.156225 4.673302 21.436485 ( 0.0000, 0.0000, 0.0000) 26 O 4.429251 4.677373 24.734497 ( 0.0000, 0.0000, 0.0000) 27 O 1.955348 4.680687 24.725498 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195379 6.220533 20.180685 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006919 6.355686 23.276427 ( 0.0000, 0.0000, 0.0000) 37 O 3.196772 6.224279 22.572660 ( 0.0000, 0.0000, 0.0000) 38 O 1.247184 7.809220 21.379582 ( 0.0000, 0.0000, 0.0000) 39 O 5.144452 7.809203 21.375893 ( 0.0000, 0.0000, 0.0000) 40 O -0.002371 6.188904 25.844965 ( 0.0000, 0.0000, 0.0000) 41 O 4.403453 7.708483 24.724802 ( 0.0000, 0.0000, 0.0000) 42 O 1.983644 7.708683 24.712719 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001453 0.033797 21.399595 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195971 1.566030 21.492289 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190827 -0.051214 24.936373 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005607 1.459092 24.595721 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002015 3.130800 21.450647 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195502 4.638317 21.465859 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191803 3.200187 24.921236 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002270 6.246938 21.407393 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195974 7.810366 21.459852 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004333 7.616632 24.710718 ( 0.0000, 0.0000, 0.0000) 68 O 3.177928 3.029323 26.606523 ( 0.0000, 0.0000, 0.0000) 69 O 3.186886 0.000530 26.629286 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193951 6.196592 24.553437 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005049 4.618773 24.605519 ( 0.0000, 0.0000, 1.1000) 72 O 1.942918 1.535506 24.728637 ( 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 23:45:55 -4.41 +inf -516.417023 2 1 +0.0001 iter: 2 23:46:54 -3.99 -2.95 -516.728911 3 1 -0.0001 iter: 3 23:47:55 -4.08 -2.37 -516.403322 3 1 +0.0002 iter: 4 23:48:55 -4.89 -3.49 -516.402783 2 1 +0.0002 iter: 5 23:49:55 -5.08 -3.52 -516.401884 2 1 -0.0000 iter: 6 23:50:56 -5.20 -3.91 -516.401711 2 1 -0.0000 iter: 7 23:51:56 -5.71 -4.08 -516.401979 2 1 -0.0000 iter: 8 23:52:56 -6.43 -4.11 -516.401418 2 1 -0.0000 Converged after 8 iterations. Dipole moment: (-54.432998, -37.629314, -0.240764) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000025) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000012) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000018) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 Ru ( 0.000000, 0.000000, 0.000013) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000013) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, 0.000016) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, 0.000018) 61 Ru ( 0.000000, 0.000000, 0.000026) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, 0.000050) 68 O ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, -0.000004) 70 Ni ( 0.000000, 0.000000, 0.000048) 71 Ni ( 0.000000, 0.000000, -0.000168) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.353119 Potential: -536.137024 External: +0.000000 XC: -380.837734 Entropy (-ST): -0.451340 Local: +23.445891 -------------------------- Free energy: -516.627088 Extrapolated: -516.401418 Dipole-layer corrected work functions: 5.701494, 6.431951 eV Spin contamination: 0.000290 electrons Fermi level: -6.06672 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13153 0.26172 -6.13153 0.26173 0 338 -6.04807 0.13593 -6.04806 0.13593 0 339 -6.02309 0.09823 -6.02309 0.09823 0 340 -6.02070 0.09495 -6.02070 0.09495 1 337 -6.14087 0.27168 -6.14087 0.27168 1 338 -6.07528 0.18090 -6.07528 0.18090 1 339 -6.05675 0.15009 -6.05674 0.15009 1 340 -6.03226 0.11140 -6.03226 0.11140 No gap Forces in eV/Ang: 0 O -0.00015 0.02193 -0.30422 1 O 0.00051 0.02374 0.57672 2 O -0.45482 -0.00287 -0.69192 3 O 0.45482 -0.00275 -0.69148 4 O 0.00026 -0.00036 0.03425 5 O 0.00086 0.10784 0.14043 6 O 0.02137 0.00692 -0.04298 7 O -0.02247 0.00648 -0.04627 8 O 0.00122 -0.00092 0.01279 9 O -0.00084 0.00267 -0.00458 10 O 0.01035 -0.00541 -0.00046 11 O -0.00517 -0.00979 0.00157 12 O 0.00434 0.02643 -0.03444 13 O 0.02496 -0.02494 -0.01293 14 O -0.00007 -0.00264 -0.35490 15 O 0.00091 -0.03564 0.53901 16 O -0.44459 -0.00423 -0.69258 17 O 0.44478 -0.00404 -0.69248 18 O 0.00078 0.00094 0.00814 19 O -0.00009 -0.07102 0.58330 20 O -0.00654 0.00678 -0.04510 21 O 0.00526 0.00652 -0.04889 22 O 0.00883 0.01344 -0.05413 23 O -0.00030 -0.00093 0.01908 24 O -0.00531 -0.00386 -0.00494 25 O 0.00234 -0.00786 -0.00087 26 O 0.02828 0.00403 0.00093 27 O -0.00133 -0.01543 0.00339 28 O -0.00019 -0.02373 -0.34812 29 O 0.00129 -0.00003 0.63228 30 O -0.44883 0.00577 -0.68230 31 O 0.44882 0.00574 -0.68200 32 O -0.00122 -0.01086 0.03595 33 O 0.00088 0.04318 0.28658 34 O -0.01918 0.00439 -0.01811 35 O 0.01781 0.00514 -0.02139 36 O 0.00126 0.02540 0.01865 37 O -0.00148 -0.00107 -0.02905 38 O -0.00093 -0.01758 0.00401 39 O 0.00412 -0.01245 0.00576 40 O 0.00178 -0.09032 0.04741 41 O -0.01247 -0.02607 -0.00723 42 O -0.00989 -0.02393 -0.01213 43 O -0.00003 0.02624 1.39978 44 O 0.00017 -0.01614 1.41272 45 O 0.00052 -0.01340 1.32604 46 Ru 0.00020 -0.00211 1.67866 47 Ru -0.00045 -0.01226 -2.40510 48 Ru -0.00185 0.03664 0.29532 49 Ru 0.00132 0.07411 -0.34077 50 Ru -0.00543 -0.03465 -0.05037 51 Ru 0.00118 -0.02679 -0.02298 52 Ru 0.02599 0.00590 -0.02418 53 Ru 0.00137 -0.03798 0.03199 54 Ru 0.00011 0.00016 1.71328 55 Ru -0.00134 0.11835 -2.37313 56 Ru -0.00301 0.03701 0.31932 57 Ru 0.00193 -0.02928 -0.41488 58 Ru -0.00032 0.02908 0.00675 59 Ru 0.00178 0.02694 -0.01811 60 Ru -0.02011 -0.00415 -0.00975 61 Ru -0.00004 0.00683 1.68830 62 Ru -0.00092 -0.10463 -2.36882 63 Ru -0.00445 -0.02185 0.34423 64 Ru 0.00128 -0.03094 -0.46401 65 Ru 0.00361 -0.00123 0.00930 66 Ru 0.00073 0.01208 -0.03242 67 Ru -0.00420 0.02625 -0.08493 68 O -0.00379 0.01527 0.00310 69 O 0.01386 -0.01841 -0.00725 70 Ni 0.00552 0.00110 -0.00243 71 Ni 0.00285 -0.00359 -0.00242 72 O -0.02305 -0.00808 -0.01341 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196284 0.015137 20.178317 ( 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 -0.003841 -0.034631 23.343412 ( 0.0000, 0.0000, 0.0000) 9 O 3.196716 -0.005461 22.760215 ( 0.0000, 0.0000, 0.0000) 10 O 1.245018 1.577320 21.429851 ( 0.0000, 0.0000, 0.0000) 11 O 5.147897 1.576878 21.428244 ( 0.0000, 0.0000, 0.0000) 12 O -0.002694 -0.092893 25.709565 ( 0.0000, 0.0000, 0.0000) 13 O 4.445884 1.536601 24.736120 ( 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 3.195938 3.122015 20.177908 ( 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 -0.005417 3.046736 23.436664 ( 0.0000, 0.0000, 0.0000) 23 O 3.196573 3.105712 22.782827 ( 0.0000, 0.0000, 0.0000) 24 O 1.235109 4.672626 21.438931 ( 0.0000, 0.0000, 0.0000) 25 O 5.156373 4.672405 21.436128 ( 0.0000, 0.0000, 0.0000) 26 O 4.432691 4.674668 24.733823 ( 0.0000, 0.0000, 0.0000) 27 O 1.955513 4.677065 24.724748 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195265 6.219839 20.183975 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006584 6.358535 23.281566 ( 0.0000, 0.0000, 0.0000) 37 O 3.196335 6.225263 22.572407 ( 0.0000, 0.0000, 0.0000) 38 O 1.247692 7.807618 21.380499 ( 0.0000, 0.0000, 0.0000) 39 O 5.144327 7.808094 21.376943 ( 0.0000, 0.0000, 0.0000) 40 O -0.002295 6.183235 25.849180 ( 0.0000, 0.0000, 0.0000) 41 O 4.401683 7.707618 24.724681 ( 0.0000, 0.0000, 0.0000) 42 O 1.982551 7.707961 24.711982 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001772 0.033857 21.397000 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195811 1.564273 21.492345 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192081 -0.050658 24.936775 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005335 1.458865 24.599572 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001995 3.130704 21.451688 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195966 4.637033 21.466503 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191884 3.195238 24.921867 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001750 6.246486 21.407640 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195904 7.812771 21.462464 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005271 7.616869 24.710120 ( 0.0000, 0.0000, 0.0000) 68 O 3.177480 3.030447 26.604727 ( 0.0000, 0.0000, 0.0000) 69 O 3.189234 -0.001784 26.627726 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194570 6.197804 24.553334 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004918 4.615863 24.604344 ( 0.0000, 0.0000, 1.1000) 72 O 1.938815 1.534336 24.728135 ( 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 23:55:36 -2.52 +inf -523.275659 3 1 -0.0003 iter: 2 23:56:39 -1.56 -1.73 -586.327922 33 1 -0.0000 iter: 3 23:57:41 -1.87 -1.27 -516.889730 37 1 -0.0000 iter: 4 23:58:43 -2.46 -2.37 -516.489603 3 1 -0.0000 iter: 5 23:59:46 -3.00 -2.84 -516.443557 2 1 +0.0000 iter: 6 00:00:48 -3.77 -2.94 -516.431022 3 1 +0.0001 iter: 7 00:01:51 -4.11 -2.88 -516.407508 2 1 +0.0001 iter: 8 00:02:53 -4.58 -3.22 -516.404955 2 1 +0.0001 iter: 9 00:03:55 -4.76 -3.26 -516.403245 2 1 +0.0000 iter: 10 00:04:58 -5.41 -3.50 -516.402568 2 1 -0.0000 iter: 11 00:06:00 -5.47 -3.55 -516.403180 2 1 -0.0000 iter: 12 00:07:02 -5.98 -3.54 -516.402378 2 1 -0.0000 iter: 13 00:08:05 -5.91 -3.62 -516.402739 2 1 -0.0000 iter: 14 00:09:07 -5.88 -3.61 -516.402041 2 1 +0.0000 iter: 15 00:10:10 -5.97 -3.71 -516.402092 2 1 +0.0001 iter: 16 00:11:12 -5.83 -3.71 -516.401039 2 1 -0.0000 iter: 17 00:12:14 -6.04 -3.93 -516.401129 2 1 -0.0000 iter: 18 00:13:16 -6.13 -3.97 -516.400671 2 1 -0.0001 iter: 19 00:14:18 -6.20 -4.04 -516.400694 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-54.576801, -37.575818, -0.243146) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000047) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000010) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 Ru ( 0.000000, 0.000000, 0.000005) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000007) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, -0.000008) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, 0.000028) 68 O ( 0.000000, 0.000000, 0.000006) 69 O ( 0.000000, 0.000000, -0.000003) 70 Ni ( 0.000000, 0.000000, 0.000033) 71 Ni ( 0.000000, 0.000000, -0.000104) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.577265 Potential: -536.395956 External: +0.000000 XC: -380.795767 Entropy (-ST): -0.449551 Local: +23.438540 -------------------------- Free energy: -516.625469 Extrapolated: -516.400694 Dipole-layer corrected work functions: 5.696863, 6.434546 eV Spin contamination: 0.000164 electrons Fermi level: -6.06570 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13083 0.26209 -6.13084 0.26209 0 338 -6.04648 0.13501 -6.04648 0.13501 0 339 -6.02049 0.09606 -6.02049 0.09606 0 340 -6.01984 0.09517 -6.01984 0.09517 1 337 -6.14122 0.27303 -6.14122 0.27304 1 338 -6.07438 0.18109 -6.07438 0.18109 1 339 -6.05611 0.15073 -6.05611 0.15073 1 340 -6.03081 0.11075 -6.03081 0.11076 No gap Forces in eV/Ang: 0 O -0.00008 0.01730 -0.29412 1 O 0.00045 0.02396 0.57960 2 O -0.45938 -0.00283 -0.68175 3 O 0.45946 -0.00273 -0.68148 4 O 0.00043 0.00449 -0.02605 5 O 0.00037 0.10344 0.12731 6 O 0.01383 0.00447 -0.02895 7 O -0.01466 0.00426 -0.03223 8 O -0.00989 0.01091 0.04266 9 O 0.00324 0.02045 0.02869 10 O 0.00104 -0.00648 -0.01865 11 O -0.01265 -0.00044 -0.01542 12 O -0.00649 -0.02151 0.00128 13 O -0.08485 -0.00010 0.00509 14 O -0.00005 0.00080 -0.34720 15 O 0.00091 -0.03543 0.54136 16 O -0.44964 -0.00457 -0.68221 17 O 0.44985 -0.00440 -0.68207 18 O 0.00304 -0.02249 -0.00680 19 O -0.00144 -0.07627 0.59253 20 O -0.01251 0.00987 -0.03798 21 O 0.01122 0.00922 -0.04226 22 O -0.00984 -0.01068 0.04474 23 O 0.00652 -0.02930 -0.01840 24 O 0.00476 0.00522 0.01873 25 O 0.00303 0.00999 0.01980 26 O -0.04584 -0.01157 0.00302 27 O 0.02794 0.00270 0.00805 28 O -0.00017 -0.02236 -0.34136 29 O 0.00126 -0.00035 0.63048 30 O -0.45420 0.00595 -0.67215 31 O 0.45407 0.00595 -0.67185 32 O 0.00903 0.00021 -0.02726 33 O 0.00017 0.04411 0.29014 34 O -0.02820 0.00291 -0.00268 35 O 0.02700 0.00362 -0.00635 36 O -0.00814 -0.06408 -0.06525 37 O 0.00350 -0.01824 0.02355 38 O -0.02004 0.01820 0.00321 39 O 0.01448 0.01350 0.01009 40 O -0.00300 0.03143 -0.04599 41 O 0.03477 0.00673 0.00852 42 O 0.00421 0.00340 0.00627 43 O 0.00003 0.02589 1.40654 44 O 0.00025 -0.01656 1.41985 45 O 0.00040 -0.01250 1.33377 46 Ru 0.00026 -0.00255 1.68331 47 Ru -0.00062 -0.01147 -2.38493 48 Ru -0.00147 0.03278 0.32612 49 Ru 0.00132 0.08256 -0.33006 50 Ru 0.01255 -0.05272 0.02414 51 Ru 0.01092 0.04716 0.01392 52 Ru -0.02987 -0.03559 -0.08913 53 Ru 0.00458 -0.00591 -0.08800 54 Ru 0.00008 0.00110 1.71832 55 Ru -0.00120 0.11715 -2.35229 56 Ru -0.00291 0.03619 0.33694 57 Ru 0.00134 -0.03609 -0.40199 58 Ru 0.00320 -0.00103 -0.04379 59 Ru -0.00847 0.06809 0.02586 60 Ru 0.01501 0.12212 -0.12917 61 Ru -0.00007 0.00628 1.69661 62 Ru -0.00067 -0.10433 -2.34907 63 Ru -0.00408 -0.01882 0.39343 64 Ru 0.00063 -0.03306 -0.45113 65 Ru -0.01127 -0.00237 0.05678 66 Ru 0.00522 -0.09806 -0.05515 67 Ru 0.00856 -0.05497 0.07322 68 O 0.00671 -0.02939 0.12802 69 O 0.00320 -0.00285 0.07655 70 Ni -0.01147 -0.08875 0.01676 71 Ni 0.01657 -0.00309 0.02635 72 O 0.11897 0.00568 0.02556 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196258 0.015397 20.176374 ( 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 -0.004186 -0.034722 23.343971 ( 0.0000, 0.0000, 0.0000) 9 O 3.196924 -0.005183 22.759866 ( 0.0000, 0.0000, 0.0000) 10 O 1.244871 1.577439 21.429352 ( 0.0000, 0.0000, 0.0000) 11 O 5.147707 1.577293 21.427627 ( 0.0000, 0.0000, 0.0000) 12 O -0.003058 -0.093498 25.709780 ( 0.0000, 0.0000, 0.0000) 13 O 4.442892 1.538088 24.736298 ( 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 3.195839 3.121759 20.176981 ( 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 -0.006116 3.046905 23.439643 ( 0.0000, 0.0000, 0.0000) 23 O 3.196550 3.105712 22.781648 ( 0.0000, 0.0000, 0.0000) 24 O 1.235269 4.672978 21.439609 ( 0.0000, 0.0000, 0.0000) 25 O 5.156235 4.672981 21.436418 ( 0.0000, 0.0000, 0.0000) 26 O 4.430753 4.676093 24.734299 ( 0.0000, 0.0000, 0.0000) 27 O 1.955411 4.679091 24.725268 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195382 6.220137 20.181919 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006828 6.356445 23.278518 ( 0.0000, 0.0000, 0.0000) 37 O 3.196590 6.224666 22.572559 ( 0.0000, 0.0000, 0.0000) 38 O 1.247276 7.808633 21.380014 ( 0.0000, 0.0000, 0.0000) 39 O 5.144522 7.808867 21.376420 ( 0.0000, 0.0000, 0.0000) 40 O -0.002332 6.186514 25.846857 ( 0.0000, 0.0000, 0.0000) 41 O 4.402928 7.708210 24.724811 ( 0.0000, 0.0000, 0.0000) 42 O 1.983174 7.708516 24.712428 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001534 0.033595 21.398588 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195960 1.565394 21.492279 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191296 -0.051193 24.936408 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005497 1.458743 24.597003 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001983 3.130876 21.450961 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195669 4.638097 21.466293 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191858 3.198756 24.921146 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002112 6.246845 21.407552 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195973 7.810864 21.460683 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004722 7.616588 24.710744 ( 0.0000, 0.0000, 0.0000) 68 O 3.177762 3.029721 26.606155 ( 0.0000, 0.0000, 0.0000) 69 O 3.187933 -0.000537 26.628885 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194148 6.196725 24.553442 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004926 4.617555 24.605101 ( 0.0000, 0.0000, 1.1000) 72 O 1.941714 1.535092 24.728455 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:16:57 -3.34 +inf -516.437285 2 1 -0.0001 iter: 2 00:17:58 -3.63 -2.89 -516.834618 3 1 -0.0000 iter: 3 00:18:57 -3.88 -2.26 -516.408795 3 1 -0.0001 iter: 4 00:19:57 -4.67 -3.26 -516.404492 2 1 -0.0001 iter: 5 00:20:57 -5.16 -3.53 -516.402901 2 1 -0.0000 iter: 6 00:21:57 -5.46 -3.69 -516.404368 2 1 -0.0000 iter: 7 00:22:57 -5.69 -3.57 -516.402405 2 1 -0.0000 iter: 8 00:23:57 -5.62 -3.69 -516.402352 2 1 -0.0000 iter: 9 00:24:57 -6.07 -3.91 -516.402284 2 1 -0.0000 iter: 10 00:25:57 -6.30 -3.96 -516.402146 2 1 -0.0000 iter: 11 00:26:57 -6.18 -4.03 -516.402614 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-54.491043, -37.617310, -0.244696) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000048) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000011) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 Ru ( 0.000000, 0.000000, 0.000005) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000009) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000007) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, 0.000028) 68 O ( 0.000000, 0.000000, 0.000006) 69 O ( 0.000000, 0.000000, -0.000003) 70 Ni ( 0.000000, 0.000000, 0.000036) 71 Ni ( 0.000000, 0.000000, -0.000112) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.746664 Potential: -536.534150 External: +0.000000 XC: -380.842720 Entropy (-ST): -0.449714 Local: +23.452449 -------------------------- Free energy: -516.627471 Extrapolated: -516.402614 Dipole-layer corrected work functions: 5.696525, 6.438912 eV Spin contamination: 0.000173 electrons Fermi level: -6.06772 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13096 0.25995 -6.13096 0.25995 0 338 -6.04796 0.13416 -6.04796 0.13415 0 339 -6.02323 0.09706 -6.02323 0.09706 0 340 -6.02176 0.09504 -6.02176 0.09504 1 337 -6.14484 0.27460 -6.14484 0.27461 1 338 -6.07643 0.18114 -6.07643 0.18114 1 339 -6.05851 0.15136 -6.05851 0.15136 1 340 -6.03300 0.11101 -6.03300 0.11102 No gap Forces in eV/Ang: 0 O -0.00027 0.02148 -0.29598 1 O 0.00057 0.02347 0.57501 2 O -0.45122 -0.00288 -0.68717 3 O 0.45125 -0.00280 -0.68680 4 O -0.00045 -0.00130 -0.08281 5 O -0.00002 0.10558 0.11220 6 O 0.01984 0.00521 -0.03386 7 O -0.02066 0.00500 -0.03718 8 O -0.00893 0.04511 0.01034 9 O 0.00684 0.03511 0.02900 10 O 0.00314 -0.00171 -0.01325 11 O -0.02542 0.01468 -0.01448 12 O -0.00907 -0.04627 0.01271 13 O -0.07938 0.02072 0.01764 14 O -0.00004 -0.00007 -0.34895 15 O 0.00086 -0.03575 0.54118 16 O -0.44107 -0.00447 -0.68781 17 O 0.44129 -0.00431 -0.68767 18 O -0.00064 -0.03133 -0.03548 19 O -0.00062 -0.07144 0.61332 20 O -0.00956 0.00816 -0.03574 21 O 0.00808 0.00789 -0.03977 22 O -0.00973 -0.03281 0.10978 23 O -0.00142 -0.02941 -0.03436 24 O 0.01121 0.00515 0.01234 25 O 0.00575 0.02030 0.00512 26 O -0.12430 0.03990 0.00776 27 O 0.04763 0.06004 0.00399 28 O -0.00001 -0.02554 -0.34219 29 O 0.00115 0.00018 0.63365 30 O -0.44507 0.00596 -0.67762 31 O 0.44498 0.00595 -0.67735 32 O 0.00255 0.02880 -0.03554 33 O 0.00206 0.04501 0.27965 34 O -0.02207 0.00410 -0.00917 35 O 0.02077 0.00458 -0.01241 36 O -0.00498 -0.07711 -0.12677 37 O 0.00173 -0.02935 -0.01336 38 O -0.02726 0.03735 -0.00218 39 O 0.01694 0.01505 0.00023 40 O 0.00013 0.07196 -0.08450 41 O 0.03853 0.00001 -0.01225 42 O 0.03411 0.01140 -0.01316 43 O 0.00005 0.02599 1.42140 44 O 0.00017 -0.01620 1.43441 45 O 0.00046 -0.01334 1.34890 46 Ru 0.00022 -0.00233 1.67060 47 Ru -0.00051 -0.01155 -2.37306 48 Ru -0.00176 0.03353 0.31923 49 Ru 0.00098 0.07593 -0.32268 50 Ru -0.00233 -0.03409 -0.03978 51 Ru 0.00418 -0.00758 -0.00113 52 Ru 0.01819 0.00348 -0.02667 53 Ru 0.00028 -0.02705 0.04048 54 Ru 0.00010 0.00055 1.70544 55 Ru -0.00131 0.11702 -2.34052 56 Ru -0.00287 0.04005 0.33776 57 Ru 0.00188 -0.03227 -0.39692 58 Ru 0.00008 0.01162 -0.01666 59 Ru -0.00025 0.01634 -0.00845 60 Ru -0.00391 -0.01828 -0.02313 61 Ru -0.00003 0.00664 1.68181 62 Ru -0.00086 -0.10394 -2.33705 63 Ru -0.00421 -0.02218 0.37891 64 Ru 0.00106 -0.02958 -0.44808 65 Ru 0.00352 -0.00922 0.03590 66 Ru 0.00236 0.00263 -0.01062 67 Ru -0.01535 -0.03730 0.02959 68 O 0.00300 -0.03798 0.07024 69 O -0.00767 0.02294 0.04217 70 Ni -0.00156 -0.02405 0.00330 71 Ni 0.00945 0.00783 0.01639 72 O 0.09842 -0.01638 0.02460 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196001 0.019161 20.158247 ( 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 -0.007119 -0.032175 23.346533 ( 0.0000, 0.0000, 0.0000) 9 O 3.199080 -0.001481 22.760239 ( 0.0000, 0.0000, 0.0000) 10 O 1.243204 1.577851 21.424686 ( 0.0000, 0.0000, 0.0000) 11 O 5.145544 1.580590 21.421817 ( 0.0000, 0.0000, 0.0000) 12 O -0.007388 -0.105742 25.712556 ( 0.0000, 0.0000, 0.0000) 13 O 4.415911 1.553171 24.738651 ( 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 3.194963 3.118906 20.167828 ( 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 -0.012858 3.047626 23.470948 ( 0.0000, 0.0000, 0.0000) 23 O 3.196084 3.105386 22.770806 ( 0.0000, 0.0000, 0.0000) 24 O 1.236904 4.675730 21.445573 ( 0.0000, 0.0000, 0.0000) 25 O 5.155476 4.678361 21.438812 ( 0.0000, 0.0000, 0.0000) 26 O 4.409317 4.691277 24.738983 ( 0.0000, 0.0000, 0.0000) 27 O 1.955503 4.699655 24.730214 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196239 6.224331 20.163805 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008948 6.338269 23.246666 ( 0.0000, 0.0000, 0.0000) 37 O 3.198980 6.218682 22.574024 ( 0.0000, 0.0000, 0.0000) 38 O 1.243725 7.817995 21.374951 ( 0.0000, 0.0000, 0.0000) 39 O 5.145739 7.815196 21.370976 ( 0.0000, 0.0000, 0.0000) 40 O -0.002937 6.215877 25.819701 ( 0.0000, 0.0000, 0.0000) 41 O 4.414125 7.713016 24.724192 ( 0.0000, 0.0000, 0.0000) 42 O 1.989752 7.712535 24.715418 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000197 0.031090 21.410115 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197144 1.575048 21.491509 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185609 -0.055076 24.934670 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007061 1.457439 24.577690 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002036 3.132228 21.445565 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193198 4.647115 21.463295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190815 3.227164 24.916700 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005007 6.248828 21.406815 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196544 7.796230 21.444859 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000059 7.613635 24.714071 ( 0.0000, 0.0000, 0.0000) 68 O 3.179968 3.022490 26.620060 ( 0.0000, 0.0000, 0.0000) 69 O 3.175494 0.012776 26.640289 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.190699 6.188003 24.554506 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005265 4.633101 24.611731 ( 0.0000, 0.0000, 1.1000) 72 O 1.967263 1.540889 24.732254 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:29:39 -1.43 +inf -527.326321 3 1 +0.0000 iter: 2 00:30:41 -1.11 -1.55 -666.924140 35 1 -0.0000 iter: 3 00:31:43 -1.42 -1.12 -519.615545 35 1 -0.0001 iter: 4 00:32:45 -1.98 -1.92 -516.938775 4 1 -0.0001 iter: 5 00:33:47 -2.19 -2.27 -516.529696 3 1 -0.0000 iter: 6 00:34:49 -3.28 -2.38 -516.457630 3 1 -0.0001 iter: 7 00:35:52 -3.26 -2.51 -516.310746 2 1 -0.0001 iter: 8 00:36:54 -3.71 -2.82 -516.301107 2 1 -0.0001 iter: 9 00:37:56 -3.87 -2.85 -516.321803 3 1 -0.0001 iter: 10 00:38:58 -4.18 -2.75 -516.289778 2 1 -0.0001 iter: 11 00:40:01 -4.41 -2.98 -516.288100 2 1 -0.0001 iter: 12 00:41:03 -4.47 -3.01 -516.283844 2 1 -0.0001 iter: 13 00:42:05 -4.70 -3.06 -516.283905 2 1 -0.0001 iter: 14 00:43:07 -4.69 -3.08 -516.280565 2 1 -0.0001 iter: 15 00:44:09 -4.32 -3.13 -516.277814 2 1 -0.0001 iter: 16 00:45:11 -4.25 -3.30 -516.276743 2 1 -0.0001 iter: 17 00:46:13 -4.53 -3.34 -516.281475 2 1 -0.0001 iter: 18 00:47:15 -4.90 -3.20 -516.276212 2 1 -0.0001 iter: 19 00:48:17 -5.18 -3.45 -516.276492 2 1 -0.0001 iter: 20 00:49:20 -5.11 -3.47 -516.276062 2 1 -0.0001 iter: 21 00:50:22 -5.38 -3.54 -516.276878 2 1 -0.0001 iter: 22 00:51:24 -5.79 -3.48 -516.275796 2 1 -0.0001 iter: 23 00:52:26 -5.87 -3.55 -516.276052 2 1 -0.0001 iter: 24 00:53:28 -5.79 -3.63 -516.275991 2 1 -0.0001 iter: 25 00:54:30 -6.01 -3.68 -516.276293 2 1 -0.0000 iter: 26 00:55:32 -6.35 -3.67 -516.275837 2 1 -0.0001 iter: 27 00:56:34 -6.34 -3.67 -516.276064 2 1 +0.0000 iter: 28 00:57:37 -6.04 -3.76 -516.275917 2 1 -0.0000 iter: 29 00:58:38 -5.93 -3.80 -516.276035 2 1 +0.0001 iter: 30 00:59:41 -5.97 -3.85 -516.275689 2 1 -0.0000 iter: 31 01:00:43 -6.06 -3.77 -516.275843 2 1 +0.0001 iter: 32 01:01:45 -5.94 -3.95 -516.275701 2 1 -0.0000 iter: 33 01:02:48 -5.85 -3.94 -516.275778 2 1 +0.0001 iter: 34 01:03:50 -6.18 -3.99 -516.275602 2 1 -0.0002 iter: 35 01:04:52 -6.49 -3.90 -516.275812 2 1 -0.0000 iter: 36 01:05:54 -6.48 -3.97 -516.275707 2 1 -0.0003 iter: 37 01:06:56 -6.63 -3.98 -516.275766 2 1 -0.0003 iter: 38 01:07:58 -6.89 -3.99 -516.275619 2 1 -0.0005 iter: 39 01:09:00 -7.25 -3.99 -516.275697 2 1 -0.0006 iter: 40 01:10:02 -7.15 -4.02 -516.275629 2 1 -0.0007 Converged after 40 iterations. Dipole moment: (-53.592698, -38.122066, -0.247487) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000435) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000020) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000006) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000008) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, -0.000004) 46 Ru ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000047) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000015) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, -0.000016) 54 Ru ( 0.000000, 0.000000, 0.000004) 55 Ru ( 0.000000, 0.000000, -0.000019) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, -0.000006) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, -0.000020) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000051) 68 O ( 0.000000, 0.000000, 0.000011) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, -0.000072) 71 Ni ( 0.000000, 0.000000, -0.000209) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.612617 Potential: -537.934303 External: +0.000000 XC: -381.154708 Entropy (-ST): -0.460282 Local: +23.430907 -------------------------- Free energy: -516.505770 Extrapolated: -516.275629 Dipole-layer corrected work functions: 5.700439, 6.451292 eV Spin contamination: 0.000138 electrons Fermi level: -6.07587 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13388 0.25379 -6.13389 0.25380 0 338 -6.05956 0.13972 -6.05956 0.13973 0 339 -6.04135 0.11132 -6.04137 0.11136 0 340 -6.02648 0.09045 -6.02648 0.09045 1 337 -6.15065 0.27231 -6.15068 0.27234 1 338 -6.08464 0.18126 -6.08468 0.18133 1 339 -6.06749 0.15274 -6.06751 0.15278 1 340 -6.04303 0.11382 -6.04307 0.11388 No gap Forces in eV/Ang: 0 O -0.00102 0.03980 -0.29731 1 O 0.00079 0.02156 0.54786 2 O -0.45265 -0.00268 -0.69662 3 O 0.45214 -0.00254 -0.69546 4 O 0.01116 -0.06984 0.34489 5 O 0.00563 0.10877 0.16604 6 O 0.03046 0.01064 -0.04549 7 O -0.03203 0.00900 -0.05028 8 O 0.04260 -0.14320 -0.11354 9 O -0.01519 -0.07404 -0.13997 10 O 0.01593 0.01682 0.07823 11 O 0.08861 -0.03135 0.08646 12 O 0.03578 0.18962 -0.16728 13 O 0.63822 -0.14446 -0.16305 14 O -0.00011 -0.01524 -0.35604 15 O 0.00084 -0.03676 0.52502 16 O -0.43912 -0.00328 -0.69420 17 O 0.43927 -0.00288 -0.69451 18 O 0.00462 0.08893 0.13768 19 O 0.00375 -0.07053 0.58620 20 O 0.00458 0.00132 -0.04385 21 O -0.00545 0.00088 -0.04712 22 O 0.05944 0.10968 -0.47768 23 O -0.01225 0.13679 0.18756 24 O -0.04538 -0.07139 -0.07312 25 O -0.01765 -0.12856 -0.05715 26 O 0.37414 0.11746 -0.06141 27 O -0.13405 -0.04504 -0.01097 28 O -0.00003 -0.03133 -0.34311 29 O 0.00096 0.00099 0.62751 30 O -0.44187 0.00476 -0.68493 31 O 0.44245 0.00468 -0.68479 32 O -0.00935 -0.07204 0.29249 33 O -0.00246 0.05081 0.26104 34 O -0.00724 0.01124 -0.01529 35 O 0.00584 0.01395 -0.02007 36 O 0.02615 0.26370 0.64270 37 O -0.00859 0.07012 -0.09115 38 O 0.11936 -0.17689 0.00932 39 O -0.07044 -0.13337 -0.00052 40 O 0.02427 -0.60137 0.65137 41 O -0.22941 -0.16445 -0.04944 42 O -0.11163 -0.18292 -0.05097 43 O -0.00020 0.02859 1.40564 44 O -0.00001 -0.01742 1.41764 45 O 0.00105 -0.01583 1.32601 46 Ru -0.00003 -0.00117 1.66868 47 Ru 0.00068 -0.01186 -2.40287 48 Ru -0.00390 0.04894 0.30063 49 Ru 0.00108 0.02369 -0.29293 50 Ru -0.08117 0.16615 -0.26924 51 Ru -0.02877 -0.27984 -0.09624 52 Ru 0.21636 0.35959 0.47311 53 Ru -0.04074 -0.01323 0.61115 54 Ru 0.00022 -0.00097 1.70892 55 Ru -0.00180 0.12100 -2.36955 56 Ru -0.00269 0.02005 0.31911 57 Ru 0.00254 0.00647 -0.42650 58 Ru -0.03207 0.06383 0.09354 59 Ru 0.05459 -0.24527 -0.10490 60 Ru -0.09829 -0.78123 0.80272 61 Ru 0.00019 0.00672 1.67452 62 Ru -0.00204 -0.10628 -2.36349 63 Ru -0.00071 -0.00919 0.22915 64 Ru 0.00219 -0.00987 -0.44796 65 Ru 0.03291 -0.00474 -0.22858 66 Ru -0.00059 0.52322 0.10810 67 Ru -0.08869 0.55945 -0.53645 68 O -0.00632 0.21680 -0.74371 69 O 0.02036 -0.09156 -0.51880 70 Ni 0.08243 0.44379 0.02854 71 Ni -0.06073 -0.05870 -0.08110 72 O -0.71017 -0.05776 -0.17157 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196250 0.015863 20.174313 ( 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 -0.004557 -0.034025 23.344232 ( 0.0000, 0.0000, 0.0000) 9 O 3.197214 -0.004515 22.760307 ( 0.0000, 0.0000, 0.0000) 10 O 1.244655 1.577429 21.428726 ( 0.0000, 0.0000, 0.0000) 11 O 5.147432 1.577651 21.426915 ( 0.0000, 0.0000, 0.0000) 12 O -0.003677 -0.095371 25.710083 ( 0.0000, 0.0000, 0.0000) 13 O 4.440006 1.539739 24.736517 ( 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 3.195785 3.121236 20.175964 ( 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 -0.006910 3.046898 23.443395 ( 0.0000, 0.0000, 0.0000) 23 O 3.196518 3.105530 22.780393 ( 0.0000, 0.0000, 0.0000) 24 O 1.235501 4.673202 21.440331 ( 0.0000, 0.0000, 0.0000) 25 O 5.156173 4.673542 21.436766 ( 0.0000, 0.0000, 0.0000) 26 O 4.427938 4.677956 24.734781 ( 0.0000, 0.0000, 0.0000) 27 O 1.955674 4.681538 24.725881 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195542 6.220724 20.180001 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007103 6.354081 23.274937 ( 0.0000, 0.0000, 0.0000) 37 O 3.196874 6.223873 22.572825 ( 0.0000, 0.0000, 0.0000) 38 O 1.246837 7.809692 21.379445 ( 0.0000, 0.0000, 0.0000) 39 O 5.144672 7.809480 21.375870 ( 0.0000, 0.0000, 0.0000) 40 O -0.002415 6.189497 25.843657 ( 0.0000, 0.0000, 0.0000) 41 O 4.404275 7.708718 24.724591 ( 0.0000, 0.0000, 0.0000) 42 O 1.983919 7.708823 24.712616 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001385 0.033079 21.399405 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196135 1.566420 21.492258 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190877 -0.051402 24.936362 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005708 1.458505 24.595529 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002023 3.130968 21.450135 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195429 4.639271 21.466032 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191719 3.201474 24.920859 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002442 6.246935 21.407636 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196083 7.809374 21.458814 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004380 7.616467 24.711093 ( 0.0000, 0.0000, 0.0000) 68 O 3.178037 3.028795 26.607979 ( 0.0000, 0.0000, 0.0000) 69 O 3.186588 0.000988 26.630137 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193787 6.195668 24.553849 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004899 4.619085 24.606029 ( 0.0000, 0.0000, 1.1000) 72 O 1.944720 1.535589 24.729054 ( 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 01:12:41 -1.57 +inf -516.886254 3 1 -0.0008 iter: 2 01:13:41 -2.34 -2.28 -518.598757 3 1 -0.0006 iter: 3 01:14:41 -2.85 -1.91 -516.638137 3 1 -0.0010 iter: 4 01:15:41 -3.31 -2.44 -516.464930 3 1 -0.0012 iter: 5 01:16:41 -3.54 -2.72 -516.446085 2 1 -0.0014 iter: 6 01:17:41 -3.90 -2.81 -516.429850 3 1 -0.0017 iter: 7 01:18:41 -4.47 -2.82 -516.423096 2 1 -0.0013 iter: 8 01:19:41 -4.54 -2.92 -516.413879 2 1 -0.0015 iter: 9 01:20:41 -4.58 -3.04 -516.410781 2 1 -0.0015 iter: 10 01:21:41 -4.63 -3.07 -516.409158 2 1 -0.0021 iter: 11 01:22:41 -4.72 -3.11 -516.407712 2 1 -0.0010 iter: 12 01:23:41 -4.84 -3.05 -516.410970 2 1 -0.0012 iter: 13 01:24:41 -4.47 -3.06 -516.407689 2 1 -0.0014 iter: 14 01:25:41 -4.37 -3.16 -516.403826 2 1 -0.0019 iter: 15 01:26:41 -4.47 -3.30 -516.401743 2 1 -0.0005 iter: 16 01:27:41 -4.50 -3.49 -516.401199 2 1 -0.0003 iter: 17 01:28:41 -5.06 -3.58 -516.400761 2 1 -0.0005 iter: 18 01:29:41 -5.95 -3.56 -516.402391 2 1 +0.0000 iter: 19 01:30:41 -5.61 -3.47 -516.400626 2 1 -0.0001 iter: 20 01:31:41 -5.60 -3.63 -516.400579 2 1 +0.0004 iter: 21 01:32:41 -5.73 -3.70 -516.400407 2 1 +0.0007 iter: 22 01:33:42 -5.99 -3.70 -516.401947 2 1 +0.0002 iter: 23 01:34:42 -6.16 -3.62 -516.400560 2 1 +0.0003 iter: 24 01:35:43 -6.09 -3.88 -516.400501 2 1 -0.0000 iter: 25 01:36:42 -6.04 -3.94 -516.400504 2 1 -0.0002 iter: 26 01:37:42 -6.01 -4.03 -516.400247 2 1 -0.0002 Converged after 26 iterations. Dipole moment: (-54.364550, -37.695284, -0.242429) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000155) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000014) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000011) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000002) 46 Ru ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, -0.000024) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000014) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000008) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000010) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000052) 68 O ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, 0.000002) 70 Ni ( 0.000000, 0.000000, -0.000017) 71 Ni ( 0.000000, 0.000000, -0.000139) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.341246 Potential: -536.122210 External: +0.000000 XC: -380.828407 Entropy (-ST): -0.451957 Local: +23.435102 -------------------------- Free energy: -516.626225 Extrapolated: -516.400247 Dipole-layer corrected work functions: 5.700104, 6.435613 eV Spin contamination: 0.000156 electrons Fermi level: -6.06786 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13231 0.26133 -6.13231 0.26133 0 338 -6.04955 0.13648 -6.04954 0.13648 0 339 -6.02441 0.09848 -6.02442 0.09850 0 340 -6.02183 0.09495 -6.02183 0.09495 1 337 -6.14227 0.27194 -6.14228 0.27195 1 338 -6.07648 0.18100 -6.07649 0.18102 1 339 -6.05812 0.15049 -6.05813 0.15050 1 340 -6.03352 0.11158 -6.03354 0.11161 No gap Forces in eV/Ang: 0 O -0.00033 0.02567 -0.30038 1 O 0.00062 0.02350 0.57732 2 O -0.45537 -0.00289 -0.68738 3 O 0.45532 -0.00282 -0.68690 4 O 0.00063 -0.00677 0.03898 5 O 0.00048 0.10299 0.13461 6 O 0.02031 0.00566 -0.04132 7 O -0.02111 0.00539 -0.04471 8 O 0.00332 -0.02048 -0.00373 9 O -0.00077 -0.00885 -0.01763 10 O 0.00518 -0.00602 0.00280 11 O 0.00475 -0.00971 0.00427 12 O 0.00598 0.03068 -0.01732 13 O 0.04074 -0.02972 -0.00475 14 O -0.00010 -0.00359 -0.35513 15 O 0.00092 -0.03596 0.54132 16 O -0.44498 -0.00438 -0.68830 17 O 0.44519 -0.00421 -0.68823 18 O -0.00013 0.00847 0.01426 19 O -0.00030 -0.07051 0.59125 20 O -0.01044 0.00677 -0.04096 21 O 0.00891 0.00675 -0.04437 22 O 0.01436 0.00114 -0.05130 23 O -0.00268 0.00437 0.02222 24 O -0.00327 -0.00686 -0.00995 25 O 0.00133 -0.01105 -0.00691 26 O 0.03069 -0.00980 0.00264 27 O -0.00182 -0.02950 0.00664 28 O 0.00000 -0.02697 -0.34618 29 O 0.00114 0.00021 0.63957 30 O -0.44904 0.00592 -0.67785 31 O 0.44901 0.00594 -0.67760 32 O -0.00396 -0.01026 0.04139 33 O 0.00158 0.04419 0.28625 34 O -0.02215 0.00559 -0.01515 35 O 0.02077 0.00590 -0.01828 36 O 0.00092 0.03086 0.05356 37 O -0.00442 0.00623 -0.03300 38 O 0.00714 -0.01966 0.00794 39 O -0.00098 -0.01565 0.00875 40 O 0.00286 -0.07679 0.04461 41 O -0.01411 -0.01447 -0.00828 42 O -0.01216 -0.00921 -0.01207 43 O -0.00000 0.02648 1.40162 44 O 0.00015 -0.01565 1.41321 45 O 0.00049 -0.01413 1.32623 46 Ru 0.00012 -0.00212 1.68137 47 Ru -0.00033 -0.01350 -2.39795 48 Ru -0.00180 0.03576 0.31751 49 Ru 0.00103 0.06809 -0.33508 50 Ru -0.00170 -0.01198 -0.03508 51 Ru 0.00211 -0.02076 -0.01359 52 Ru 0.01418 0.03744 0.00519 53 Ru 0.00071 0.01795 0.03133 54 Ru 0.00008 0.00024 1.71731 55 Ru -0.00134 0.11898 -2.36580 56 Ru -0.00292 0.03647 0.33241 57 Ru 0.00210 -0.02434 -0.41203 58 Ru -0.00063 0.01098 -0.01303 59 Ru 0.00007 -0.00742 -0.00960 60 Ru -0.00721 -0.05481 0.05768 61 Ru -0.00001 0.00672 1.69113 62 Ru -0.00088 -0.10383 -2.35996 63 Ru -0.00411 -0.02022 0.35653 64 Ru 0.00132 -0.02899 -0.45752 65 Ru 0.00108 -0.00817 0.02754 66 Ru 0.00096 0.04106 -0.01531 67 Ru -0.01742 0.02281 -0.03520 68 O -0.00484 0.01498 -0.06540 69 O 0.01524 -0.01096 -0.02780 70 Ni 0.00709 0.00878 0.00733 71 Ni 0.00708 -0.01368 -0.00011 72 O -0.05105 -0.01502 -0.01415 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196271 0.015496 20.175897 ( 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 -0.004318 -0.034356 23.344035 ( 0.0000, 0.0000, 0.0000) 9 O 3.197036 -0.004859 22.760150 ( 0.0000, 0.0000, 0.0000) 10 O 1.244880 1.577323 21.429091 ( 0.0000, 0.0000, 0.0000) 11 O 5.147548 1.577326 21.427401 ( 0.0000, 0.0000, 0.0000) 12 O -0.003211 -0.094211 25.709945 ( 0.0000, 0.0000, 0.0000) 13 O 4.442279 1.538091 24.736518 ( 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 3.195859 3.121436 20.176765 ( 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 -0.006165 3.046639 23.440589 ( 0.0000, 0.0000, 0.0000) 23 O 3.196543 3.105434 22.781463 ( 0.0000, 0.0000, 0.0000) 24 O 1.235419 4.672909 21.439694 ( 0.0000, 0.0000, 0.0000) 25 O 5.156277 4.673051 21.436487 ( 0.0000, 0.0000, 0.0000) 26 O 4.429744 4.676110 24.734504 ( 0.0000, 0.0000, 0.0000) 27 O 1.955819 4.679203 24.725509 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195421 6.220336 20.181819 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006942 6.355591 23.277724 ( 0.0000, 0.0000, 0.0000) 37 O 3.196602 6.224406 22.572211 ( 0.0000, 0.0000, 0.0000) 38 O 1.247081 7.808837 21.379949 ( 0.0000, 0.0000, 0.0000) 39 O 5.144660 7.808855 21.376444 ( 0.0000, 0.0000, 0.0000) 40 O -0.002351 6.186437 25.845809 ( 0.0000, 0.0000, 0.0000) 41 O 4.403424 7.708426 24.724658 ( 0.0000, 0.0000, 0.0000) 42 O 1.983337 7.708632 24.712332 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001464 0.032998 21.397990 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196081 1.565528 21.492400 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191307 -0.050965 24.936500 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005535 1.458583 24.597262 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001976 3.130857 21.450407 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195616 4.638540 21.466381 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191806 3.198641 24.921263 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002170 6.246595 21.408353 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196040 7.810701 21.460110 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005007 7.616176 24.711053 ( 0.0000, 0.0000, 0.0000) 68 O 3.177761 3.029352 26.606573 ( 0.0000, 0.0000, 0.0000) 69 O 3.187935 -0.000271 26.629059 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194128 6.196021 24.553568 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004687 4.617602 24.605482 ( 0.0000, 0.0000, 1.1000) 72 O 1.942524 1.534836 24.728801 ( 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 01:40:21 -2.84 +inf -520.585030 3 1 -0.0002 iter: 2 01:41:20 -1.84 -1.86 -558.591264 4 1 -0.0000 iter: 3 01:42:20 -2.12 -1.34 -516.509476 4 1 -0.0002 iter: 4 01:43:21 -2.90 -2.79 -516.455464 2 1 -0.0002 iter: 5 01:44:20 -3.50 -2.94 -516.417211 2 1 -0.0004 iter: 6 01:45:21 -3.96 -3.22 -516.411024 3 1 -0.0003 iter: 7 01:46:21 -4.31 -3.09 -516.411216 2 1 -0.0002 iter: 8 01:47:21 -4.98 -3.30 -516.404446 2 1 -0.0002 iter: 9 01:48:21 -5.10 -3.39 -516.403523 2 1 -0.0003 iter: 10 01:49:21 -5.48 -3.69 -516.403112 2 1 -0.0003 iter: 11 01:50:21 -5.65 -3.74 -516.403437 2 1 -0.0004 iter: 12 01:51:21 -6.36 -3.73 -516.402713 2 1 -0.0004 iter: 13 01:52:21 -6.31 -3.84 -516.403054 2 1 -0.0006 iter: 14 01:53:21 -6.23 -3.81 -516.402977 2 1 -0.0005 iter: 15 01:54:21 -6.22 -3.87 -516.402774 2 1 -0.0008 iter: 16 01:55:21 -6.25 -3.94 -516.402208 2 1 -0.0005 iter: 17 01:56:21 -6.79 -4.08 -516.402670 2 1 -0.0009 Converged after 17 iterations. Dipole moment: (-54.457272, -37.625387, -0.244234) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000548) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000009) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000012) 27 O ( 0.000000, 0.000000, -0.000012) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000020) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000030) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, -0.000010) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, 0.000003) 46 Ru ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000037) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000021) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, -0.000041) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, 0.000013) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000010) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000006) 62 Ru ( 0.000000, 0.000000, 0.000008) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, 0.000123) 68 O ( 0.000000, 0.000000, 0.000013) 69 O ( 0.000000, 0.000000, 0.000003) 70 Ni ( 0.000000, 0.000000, -0.000283) 71 Ni ( 0.000000, 0.000000, -0.000241) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.008704 Potential: -536.766511 External: +0.000000 XC: -380.860307 Entropy (-ST): -0.449604 Local: +23.440245 -------------------------- Free energy: -516.627472 Extrapolated: -516.402670 Dipole-layer corrected work functions: 5.697051, 6.438036 eV Spin contamination: 0.000312 electrons Fermi level: -6.06754 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13087 0.26005 -6.13087 0.26005 0 338 -6.04803 0.13456 -6.04803 0.13456 0 339 -6.02301 0.09699 -6.02305 0.09704 0 340 -6.02146 0.09487 -6.02145 0.09486 1 337 -6.14430 0.27425 -6.14430 0.27425 1 338 -6.07625 0.18114 -6.07632 0.18126 1 339 -6.05833 0.15135 -6.05838 0.15144 1 340 -6.03287 0.11108 -6.03296 0.11122 No gap Forces in eV/Ang: 0 O -0.00009 0.02188 -0.29426 1 O 0.00051 0.02357 0.58148 2 O -0.45449 -0.00275 -0.68445 3 O 0.45448 -0.00266 -0.68404 4 O 0.00094 -0.00533 0.05187 5 O 0.00045 0.10270 0.14542 6 O 0.01786 0.00582 -0.03127 7 O -0.01882 0.00545 -0.03455 8 O 0.00115 -0.00956 0.02556 9 O -0.00044 -0.01266 -0.02683 10 O 0.00564 -0.00662 -0.00170 11 O 0.00725 -0.01350 0.00169 12 O 0.00485 0.04630 -0.01669 13 O 0.02963 -0.02710 -0.01354 14 O -0.00010 -0.00218 -0.34721 15 O 0.00092 -0.03560 0.54372 16 O -0.44444 -0.00455 -0.68460 17 O 0.44466 -0.00435 -0.68451 18 O 0.00191 0.01434 0.02329 19 O -0.00085 -0.07446 0.58556 20 O -0.01002 0.00797 -0.03464 21 O 0.00888 0.00750 -0.03865 22 O 0.00854 0.03103 -0.06663 23 O 0.00203 0.00488 0.02002 24 O -0.00872 -0.00729 0.00010 25 O 0.00110 -0.01562 0.00617 26 O 0.07045 -0.00674 -0.01197 27 O -0.02075 -0.02777 -0.00663 28 O -0.00026 -0.02458 -0.33956 29 O 0.00124 -0.00025 0.63835 30 O -0.44851 0.00594 -0.67478 31 O 0.44846 0.00594 -0.67450 32 O 0.00134 -0.02442 0.03114 33 O 0.00008 0.04443 0.29588 34 O -0.02448 0.00411 -0.00431 35 O 0.02334 0.00497 -0.00786 36 O 0.00086 0.03115 0.06300 37 O -0.00134 0.00841 0.01618 38 O 0.00633 -0.02324 0.00852 39 O 0.00054 -0.01126 0.01177 40 O 0.00195 -0.09055 0.04055 41 O -0.03477 -0.05387 -0.01386 42 O 0.00280 -0.04871 -0.01762 43 O -0.00002 0.02582 1.41919 44 O 0.00018 -0.01587 1.43164 45 O 0.00050 -0.01332 1.34484 46 Ru 0.00018 -0.00248 1.67179 47 Ru -0.00042 -0.01178 -2.37238 48 Ru -0.00169 0.03444 0.31490 49 Ru 0.00107 0.07597 -0.32328 50 Ru -0.00341 -0.00475 -0.00183 51 Ru 0.00025 -0.01313 -0.00944 52 Ru 0.01203 -0.02366 0.01252 53 Ru 0.00514 -0.02338 0.03274 54 Ru 0.00011 0.00079 1.70835 55 Ru -0.00132 0.11676 -2.34047 56 Ru -0.00273 0.03781 0.33624 57 Ru 0.00152 -0.02720 -0.39742 58 Ru 0.00011 0.00916 0.01741 59 Ru 0.00219 0.01394 -0.01299 60 Ru -0.01338 0.03288 0.02527 61 Ru -0.00003 0.00640 1.68347 62 Ru -0.00082 -0.10329 -2.33655 63 Ru -0.00397 -0.02197 0.36754 64 Ru 0.00075 -0.03451 -0.44427 65 Ru 0.00203 0.00417 -0.01360 66 Ru -0.00023 -0.00074 -0.01306 67 Ru 0.01211 0.00070 -0.04495 68 O -0.00222 0.01431 -0.02690 69 O 0.01991 -0.02750 -0.01710 70 Ni 0.00294 0.01055 0.00732 71 Ni 0.00248 -0.00266 0.00493 72 O -0.02858 0.00311 -0.01502 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196441 0.012254 20.190451 ( 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 -0.002323 -0.035703 23.343754 ( 0.0000, 0.0000, 0.0000) 9 O 3.195535 -0.007347 22.759388 ( 0.0000, 0.0000, 0.0000) 10 O 1.247037 1.576157 21.431866 ( 0.0000, 0.0000, 0.0000) 11 O 5.148241 1.574145 21.431257 ( 0.0000, 0.0000, 0.0000) 12 O 0.000520 -0.083256 25.709008 ( 0.0000, 0.0000, 0.0000) 13 O 4.460734 1.525011 24.735443 ( 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 3.196531 3.123762 20.183791 ( 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 -0.000290 3.045728 23.417284 ( 0.0000, 0.0000, 0.0000) 23 O 3.196829 3.104505 22.790363 ( 0.0000, 0.0000, 0.0000) 24 O 1.234108 4.670934 21.435103 ( 0.0000, 0.0000, 0.0000) 25 O 5.157449 4.669198 21.434831 ( 0.0000, 0.0000, 0.0000) 26 O 4.446035 4.662898 24.731552 ( 0.0000, 0.0000, 0.0000) 27 O 1.956073 4.661705 24.721797 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194645 6.216503 20.196678 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005568 6.369001 23.300583 ( 0.0000, 0.0000, 0.0000) 37 O 3.194426 6.228915 22.570538 ( 0.0000, 0.0000, 0.0000) 38 O 1.249396 7.801848 21.384647 ( 0.0000, 0.0000, 0.0000) 39 O 5.144321 7.804282 21.381813 ( 0.0000, 0.0000, 0.0000) 40 O -0.001837 6.160937 25.862050 ( 0.0000, 0.0000, 0.0000) 41 O 4.394283 7.703100 24.723607 ( 0.0000, 0.0000, 0.0000) 42 O 1.980443 7.704803 24.708517 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002434 0.033612 21.388076 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195485 1.557968 21.492722 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195841 -0.050331 24.938576 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003724 1.457348 24.613306 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001569 3.130670 21.455208 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197369 4.632809 21.468583 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192086 3.179402 24.925160 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000222 6.244498 21.411122 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195569 7.820312 21.471016 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008653 7.613025 24.710242 ( 0.0000, 0.0000, 0.0000) 68 O 3.175473 3.033802 26.596673 ( 0.0000, 0.0000, 0.0000) 69 O 3.199180 -0.010996 26.622901 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196940 6.200420 24.552075 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003354 4.605920 24.600570 ( 0.0000, 0.0000, 1.1000) 72 O 1.924908 1.529644 24.725871 ( 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 01:58:59 -1.71 +inf -519.126829 3 1 -0.0009 iter: 2 01:59:58 -1.69 -1.88 -556.403095 37 1 -0.0013 iter: 3 02:00:59 -1.97 -1.35 -517.000297 5 1 -0.0011 iter: 4 02:01:59 -2.71 -2.20 -516.496048 3 1 -0.0014 iter: 5 02:02:59 -2.99 -2.56 -516.410037 3 1 -0.0019 iter: 6 02:03:59 -3.83 -2.69 -516.487200 3 1 -0.0012 iter: 7 02:04:59 -3.68 -2.56 -516.380013 3 1 -0.0022 iter: 8 02:05:59 -4.22 -2.75 -516.355648 3 1 -0.0022 iter: 9 02:06:59 -4.33 -2.97 -516.350544 2 1 -0.0032 iter: 10 02:07:59 -4.54 -3.10 -516.353730 2 1 +0.0005 iter: 11 02:08:59 -5.04 -3.05 -516.352603 3 1 -0.0000 iter: 12 02:10:00 -4.61 -2.98 -516.349842 2 1 +0.0003 iter: 13 02:10:59 -4.39 -3.14 -516.346599 2 1 -0.0000 iter: 14 02:11:59 -4.41 -3.28 -516.345205 2 1 +0.0010 iter: 15 02:12:59 -4.51 -3.36 -516.344323 2 1 +0.0008 iter: 16 02:13:59 -5.20 -3.27 -516.343897 2 1 +0.0018 iter: 17 02:14:59 -5.19 -3.50 -516.342510 2 1 +0.0018 iter: 18 02:16:00 -5.25 -3.64 -516.342274 2 1 +0.0026 iter: 19 02:17:00 -5.50 -3.68 -516.342007 2 1 +0.0029 iter: 20 02:17:59 -6.00 -3.67 -516.344331 2 1 +0.0037 iter: 21 02:19:00 -5.95 -3.50 -516.342215 2 1 +0.0043 iter: 22 02:20:00 -6.00 -3.77 -516.342223 2 1 +0.0051 iter: 23 02:20:59 -6.28 -3.80 -516.342323 2 1 +0.0064 iter: 24 02:21:59 -6.41 -3.85 -516.342615 2 1 +0.0078 iter: 25 02:23:00 -6.54 -3.91 -516.342128 2 1 +0.0090 iter: 26 02:24:00 -6.22 -3.78 -516.342541 2 1 +0.0118 iter: 27 02:25:00 -6.25 -4.07 -516.342331 2 1 +0.0121 Converged after 27 iterations. Dipole moment: (-55.260036, -37.176390, -0.235780) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.007411) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000061) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, 0.000017) 9 O ( 0.000000, 0.000000, -0.000025) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, 0.000030) 13 O ( 0.000000, 0.000000, 0.000013) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000058) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, 0.000010) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000057) 27 O ( 0.000000, 0.000000, 0.000052) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000052) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000017) 37 O ( 0.000000, 0.000000, 0.000054) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000245) 41 O ( 0.000000, 0.000000, 0.000076) 42 O ( 0.000000, 0.000000, 0.000081) 43 O ( 0.000000, 0.000000, 0.000189) 44 O ( 0.000000, 0.000000, 0.000187) 45 O ( 0.000000, 0.000000, 0.000231) 46 Ru ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, 0.000615) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000029) 50 Ru ( 0.000000, 0.000000, -0.000066) 51 Ru ( 0.000000, 0.000000, -0.000066) 52 Ru ( 0.000000, 0.000000, 0.000116) 53 Ru ( 0.000000, 0.000000, 0.000139) 54 Ru ( 0.000000, 0.000000, -0.000031) 55 Ru ( 0.000000, 0.000000, 0.000905) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, 0.000021) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000106) 60 Ru ( 0.000000, 0.000000, 0.000071) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, 0.000911) 63 Ru ( 0.000000, 0.000000, -0.000032) 64 Ru ( 0.000000, 0.000000, 0.000037) 65 Ru ( 0.000000, 0.000000, -0.000007) 66 Ru ( 0.000000, 0.000000, -0.000076) 67 Ru ( 0.000000, 0.000000, 0.000440) 68 O ( 0.000000, 0.000000, -0.000011) 69 O ( 0.000000, 0.000000, 0.000037) 70 Ni ( 0.000000, 0.000000, 0.001762) 71 Ni ( 0.000000, 0.000000, 0.000404) 72 O ( 0.000000, 0.000000, 0.000014) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.556456 Potential: -536.285807 External: +0.000000 XC: -380.827276 Entropy (-ST): -0.444425 Local: +23.436509 -------------------------- Free energy: -516.564543 Extrapolated: -516.342331 Dipole-layer corrected work functions: 5.698931, 6.414268 eV Spin contamination: 0.000663 electrons Fermi level: -6.05660 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12428 0.26491 -6.12403 0.26463 0 338 -6.03694 0.13431 -6.03672 0.13397 0 339 -6.01317 0.09852 -6.01297 0.09823 0 340 -6.00622 0.08914 -6.00568 0.08845 1 337 -6.13289 0.27380 -6.13206 0.27298 1 338 -6.06546 0.18140 -6.06495 0.18055 1 339 -6.04676 0.15033 -6.04637 0.14968 1 340 -6.02112 0.10989 -6.02015 0.10847 No gap Forces in eV/Ang: 0 O 0.00025 0.00812 -0.29534 1 O 0.00031 0.02414 0.60261 2 O -0.45070 -0.00299 -0.68699 3 O 0.45101 -0.00297 -0.68707 4 O 0.00284 0.03125 -0.33126 5 O -0.00160 0.09107 0.08695 6 O 0.00832 -0.00067 -0.01643 7 O -0.00864 -0.00003 -0.01911 8 O -0.03520 0.07295 0.05993 9 O 0.01711 0.07584 0.15819 10 O -0.03371 -0.01433 -0.07650 11 O -0.04055 0.03643 -0.07635 12 O -0.03965 -0.28622 0.11715 13 O -0.49088 0.13231 0.09829 14 O 0.00007 0.00978 -0.34791 15 O 0.00094 -0.03398 0.55938 16 O -0.44292 -0.00540 -0.68924 17 O 0.44319 -0.00539 -0.68887 18 O 0.00535 -0.10810 -0.13359 19 O -0.00433 -0.07729 0.61453 20 O -0.01785 0.01413 -0.03253 21 O 0.01608 0.01361 -0.03691 22 O -0.04127 -0.04080 0.41526 23 O 0.01471 -0.11164 -0.20398 24 O 0.06091 0.05534 0.08952 25 O -0.00768 0.08987 0.06758 26 O -0.36584 0.00254 0.01094 27 O 0.11918 0.10541 0.03314 28 O -0.00003 -0.02304 -0.34332 29 O 0.00136 0.00001 0.64585 30 O -0.44841 0.00681 -0.67855 31 O 0.44776 0.00685 -0.67822 32 O 0.03560 0.07080 -0.33864 33 O 0.00266 0.03750 0.32571 34 O -0.03502 -0.00104 0.00653 35 O 0.03393 -0.00153 0.00394 36 O -0.03789 -0.27623 -0.52807 37 O 0.02033 -0.09479 0.09004 38 O -0.08261 0.13716 -0.01767 39 O 0.04604 0.08126 -0.00285 40 O -0.01551 0.34422 -0.35422 41 O 0.20690 0.12679 0.03887 42 O 0.03839 0.09547 0.05904 43 O 0.00001 0.02406 1.39800 44 O 0.00023 -0.01485 1.41032 45 O 0.00006 -0.01152 1.33021 46 Ru 0.00035 -0.00326 1.67914 47 Ru -0.00097 -0.01396 -2.37978 48 Ru -0.00033 0.02706 0.35583 49 Ru 0.00097 0.11298 -0.35458 50 Ru 0.05939 -0.11468 0.23729 51 Ru 0.03449 0.25642 0.08877 52 Ru -0.16168 -0.18996 -0.40912 53 Ru 0.00028 0.04880 -0.56548 54 Ru -0.00002 0.00220 1.71090 55 Ru -0.00085 0.11403 -2.34849 56 Ru -0.00294 0.04246 0.36071 57 Ru 0.00064 -0.05157 -0.38987 58 Ru 0.01785 -0.09736 -0.18857 59 Ru -0.03913 0.17265 0.10458 60 Ru 0.10226 0.43758 -0.74675 61 Ru -0.00015 0.00619 1.69344 62 Ru 0.00032 -0.09934 -2.34523 63 Ru -0.00580 -0.02809 0.48413 64 Ru -0.00073 -0.04653 -0.45316 65 Ru -0.04393 0.01528 0.12455 66 Ru 0.01446 -0.40234 -0.13416 67 Ru 0.05191 -0.08566 0.44416 68 O 0.02905 -0.18434 0.73121 69 O -0.03704 0.08724 0.40762 70 Ni -0.07034 -0.36564 -0.00476 71 Ni 0.06554 -0.02735 0.06076 72 O 0.56871 0.02612 0.15116 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196300 0.015101 20.177307 ( 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 -0.004145 -0.034443 23.344182 ( 0.0000, 0.0000, 0.0000) 9 O 3.196912 -0.005080 22.760043 ( 0.0000, 0.0000, 0.0000) 10 O 1.245131 1.577138 21.429275 ( 0.0000, 0.0000, 0.0000) 11 O 5.147590 1.576973 21.427716 ( 0.0000, 0.0000, 0.0000) 12 O -0.002856 -0.093008 25.709939 ( 0.0000, 0.0000, 0.0000) 13 O 4.443870 1.536774 24.736436 ( 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 3.195937 3.121666 20.177434 ( 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 -0.005533 3.046630 23.438366 ( 0.0000, 0.0000, 0.0000) 23 O 3.196572 3.105277 22.782274 ( 0.0000, 0.0000, 0.0000) 24 O 1.235293 4.672748 21.439333 ( 0.0000, 0.0000, 0.0000) 25 O 5.156409 4.672693 21.436411 ( 0.0000, 0.0000, 0.0000) 26 O 4.431340 4.674843 24.734176 ( 0.0000, 0.0000, 0.0000) 27 O 1.955836 4.677476 24.725157 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195377 6.219908 20.183163 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006847 6.356837 23.279879 ( 0.0000, 0.0000, 0.0000) 37 O 3.196381 6.224788 22.572144 ( 0.0000, 0.0000, 0.0000) 38 O 1.247297 7.808184 21.380499 ( 0.0000, 0.0000, 0.0000) 39 O 5.144658 7.808441 21.377100 ( 0.0000, 0.0000, 0.0000) 40 O -0.002288 6.183675 25.847223 ( 0.0000, 0.0000, 0.0000) 41 O 4.402461 7.707735 24.724404 ( 0.0000, 0.0000, 0.0000) 42 O 1.983231 7.708131 24.711808 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001554 0.032978 21.397151 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196052 1.564813 21.492438 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191786 -0.051079 24.936751 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005330 1.458204 24.598941 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001921 3.130815 21.450849 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195787 4.638049 21.466573 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191798 3.197054 24.921570 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001936 6.246466 21.408573 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196001 7.811472 21.461108 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005315 7.615835 24.711097 ( 0.0000, 0.0000, 0.0000) 68 O 3.177523 3.029668 26.605872 ( 0.0000, 0.0000, 0.0000) 69 O 3.189144 -0.001346 26.628679 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194388 6.196317 24.553510 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004460 4.616408 24.605047 ( 0.0000, 0.0000, 1.1000) 72 O 1.941034 1.534345 24.728521 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:27:39 -1.83 +inf -516.680888 2 1 +0.0153 iter: 2 02:28:39 -2.58 -2.44 -517.818414 3 1 +0.0147 iter: 3 02:29:39 -3.02 -1.98 -516.654770 3 1 +0.0170 iter: 4 02:30:39 -3.38 -2.41 -516.440314 3 1 +0.0245 iter: 5 02:31:39 -4.09 -2.86 -516.423687 2 1 +0.0240 iter: 6 02:32:39 -4.36 -2.97 -516.415749 2 1 +0.0362 iter: 7 02:33:39 -4.44 -3.07 -516.414387 2 1 +0.0019 iter: 8 02:34:39 -4.47 -3.03 -516.410660 2 1 -0.0040 iter: 9 02:35:39 -5.00 -3.01 -516.407306 2 1 -0.0023 iter: 10 02:36:39 -4.95 -3.21 -516.405349 2 1 -0.0070 iter: 11 02:37:39 -4.83 -3.20 -516.404335 2 1 -0.0046 iter: 12 02:38:39 -4.85 -3.26 -516.403366 2 1 -0.0128 iter: 13 02:39:39 -4.56 -3.31 -516.428498 3 1 -0.0111 iter: 14 02:40:39 -4.74 -2.93 -516.402515 2 1 -0.0175 iter: 15 02:41:39 -5.10 -3.54 -516.402416 2 1 -0.0127 iter: 16 02:42:39 -5.21 -3.66 -516.402470 2 1 +0.0022 iter: 17 02:43:39 -5.56 -3.72 -516.401920 2 1 -0.0044 iter: 18 02:44:39 -5.67 -3.55 -516.402820 2 1 +0.0143 iter: 19 02:45:39 -5.81 -3.68 -516.402392 2 1 +0.0115 iter: 20 02:46:40 -5.93 -3.82 -516.402385 2 1 +0.0258 iter: 21 02:47:40 -6.17 -3.87 -516.402162 1 1 +0.0288 iter: 22 02:48:40 -6.78 -3.93 -516.402502 2 1 +0.0339 iter: 23 02:49:40 -6.77 -3.89 -516.402229 2 1 +0.0464 iter: 24 02:50:41 -6.51 -3.97 -516.402312 2 1 +0.0342 iter: 25 02:51:41 -6.39 -4.05 -516.402276 2 1 +0.0579 Converged after 25 iterations. Dipole moment: (-54.541693, -37.575944, -0.242061) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.034550) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000031) 1 O ( 0.000000, 0.000000, 0.000115) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, -0.000088) 5 O ( 0.000000, 0.000000, -0.000023) 6 O ( 0.000000, 0.000000, 0.000015) 7 O ( 0.000000, 0.000000, 0.000015) 8 O ( 0.000000, 0.000000, 0.000336) 9 O ( 0.000000, 0.000000, -0.000131) 10 O ( 0.000000, 0.000000, 0.000042) 11 O ( 0.000000, 0.000000, 0.000042) 12 O ( 0.000000, 0.000000, 0.000167) 13 O ( 0.000000, 0.000000, 0.000071) 14 O ( 0.000000, 0.000000, 0.000028) 15 O ( 0.000000, 0.000000, 0.000111) 16 O ( 0.000000, 0.000000, 0.000012) 17 O ( 0.000000, 0.000000, 0.000012) 18 O ( 0.000000, 0.000000, -0.000106) 19 O ( 0.000000, 0.000000, 0.000008) 20 O ( 0.000000, 0.000000, 0.000009) 21 O ( 0.000000, 0.000000, 0.000009) 22 O ( 0.000000, 0.000000, 0.000152) 23 O ( 0.000000, 0.000000, -0.000069) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, 0.000571) 27 O ( 0.000000, 0.000000, 0.000562) 28 O ( 0.000000, 0.000000, 0.000072) 29 O ( 0.000000, 0.000000, 0.000036) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000053) 33 O ( 0.000000, 0.000000, 0.000005) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000286) 37 O ( 0.000000, 0.000000, 0.000486) 38 O ( 0.000000, 0.000000, 0.000033) 39 O ( 0.000000, 0.000000, 0.000033) 40 O ( 0.000000, 0.000000, 0.000217) 41 O ( 0.000000, 0.000000, 0.000689) 42 O ( 0.000000, 0.000000, 0.000687) 43 O ( 0.000000, 0.000000, 0.000135) 44 O ( 0.000000, 0.000000, 0.000026) 45 O ( 0.000000, 0.000000, 0.000534) 46 Ru ( 0.000000, 0.000000, 0.000018) 47 Ru ( 0.000000, 0.000000, -0.001082) 48 Ru ( 0.000000, 0.000000, 0.000026) 49 Ru ( 0.000000, 0.000000, 0.000143) 50 Ru ( 0.000000, 0.000000, 0.000082) 51 Ru ( 0.000000, 0.000000, -0.000762) 52 Ru ( 0.000000, 0.000000, 0.000779) 53 Ru ( 0.000000, 0.000000, 0.002123) 54 Ru ( 0.000000, 0.000000, 0.000060) 55 Ru ( 0.000000, 0.000000, 0.001649) 56 Ru ( 0.000000, 0.000000, -0.000041) 57 Ru ( 0.000000, 0.000000, 0.000092) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, -0.001113) 60 Ru ( 0.000000, 0.000000, 0.000600) 61 Ru ( 0.000000, 0.000000, 0.000055) 62 Ru ( 0.000000, 0.000000, 0.002255) 63 Ru ( 0.000000, 0.000000, -0.000038) 64 Ru ( 0.000000, 0.000000, 0.000062) 65 Ru ( 0.000000, 0.000000, 0.000129) 66 Ru ( 0.000000, 0.000000, -0.000648) 67 Ru ( 0.000000, 0.000000, -0.000673) 68 O ( 0.000000, 0.000000, -0.000261) 69 O ( 0.000000, 0.000000, 0.000083) 70 Ni ( 0.000000, 0.000000, 0.017537) 71 Ni ( 0.000000, 0.000000, 0.005648) 72 O ( 0.000000, 0.000000, 0.000074) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.306242 Potential: -536.113583 External: +0.000000 XC: -380.814553 Entropy (-ST): -0.450090 Local: +23.444664 -------------------------- Free energy: -516.627321 Extrapolated: -516.402276 Dipole-layer corrected work functions: 5.699261, 6.433653 eV Spin contamination: 0.007020 electrons Fermi level: -6.06646 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13179 0.26232 -6.13079 0.26120 0 338 -6.04803 0.13630 -6.04739 0.13527 0 339 -6.02258 0.09790 -6.02078 0.09542 0 340 -6.02108 0.09583 -6.02048 0.09502 1 337 -6.14230 0.27336 -6.14099 0.27206 1 338 -6.07723 0.18456 -6.07301 0.17757 1 339 -6.05795 0.15253 -6.05540 0.14831 1 340 -6.03418 0.11466 -6.02928 0.10741 No gap Forces in eV/Ang: 0 O 0.00004 0.01671 -0.30118 1 O 0.00044 0.02370 0.58477 2 O -0.45344 -0.00279 -0.68820 3 O 0.45345 -0.00271 -0.68785 4 O 0.00087 -0.00033 0.03367 5 O -0.00021 0.10325 0.14227 6 O 0.01863 0.00640 -0.03596 7 O -0.01969 0.00610 -0.03905 8 O 0.00056 -0.02505 0.02501 9 O -0.00016 -0.01378 -0.02550 10 O 0.00295 -0.00643 -0.00552 11 O 0.00648 -0.01362 -0.00445 12 O 0.00060 0.04411 -0.01124 13 O 0.01041 -0.01351 0.00786 14 O -0.00011 -0.00167 -0.34890 15 O 0.00090 -0.03539 0.54412 16 O -0.44373 -0.00451 -0.68871 17 O 0.44395 -0.00431 -0.68861 18 O 0.00219 0.01717 0.01065 19 O -0.00093 -0.07224 0.57451 20 O -0.00946 0.00783 -0.03647 21 O 0.00847 0.00730 -0.04045 22 O 0.00039 0.01988 -0.05096 23 O 0.00171 0.00668 0.00377 24 O -0.00421 -0.00486 0.00235 25 O -0.00351 -0.01285 0.00627 26 O 0.05301 -0.00821 -0.00480 27 O -0.02178 -0.02361 -0.00162 28 O -0.00037 -0.02063 -0.34509 29 O 0.00128 0.00001 0.63739 30 O -0.44783 0.00596 -0.67848 31 O 0.44774 0.00594 -0.67819 32 O 0.00378 -0.02353 0.00715 33 O 0.00056 0.04216 0.30298 34 O -0.02430 0.00319 -0.00842 35 O 0.02335 0.00403 -0.01178 36 O 0.00179 0.04420 0.02353 37 O -0.00000 0.00734 0.00547 38 O 0.00395 -0.01626 0.00415 39 O 0.00028 -0.00179 0.00648 40 O -0.00052 -0.06045 0.04600 41 O -0.01702 -0.03495 0.00162 42 O -0.00742 -0.03144 -0.00476 43 O -0.00004 0.02620 1.40398 44 O 0.00017 -0.01654 1.41785 45 O 0.00049 -0.01277 1.33056 46 Ru 0.00022 -0.00229 1.67825 47 Ru -0.00049 -0.01101 -2.39289 48 Ru -0.00163 0.03207 0.28556 49 Ru 0.00122 0.08715 -0.33665 50 Ru -0.00593 -0.00096 0.00310 51 Ru -0.00455 -0.02490 -0.01362 52 Ru 0.01946 -0.05900 -0.01757 53 Ru 0.01270 -0.07068 0.01047 54 Ru 0.00013 0.00078 1.71259 55 Ru -0.00127 0.11790 -2.35991 56 Ru -0.00273 0.04247 0.32067 57 Ru 0.00151 -0.03519 -0.40462 58 Ru 0.00337 0.01131 0.05042 59 Ru 0.00174 0.02365 -0.04174 60 Ru -0.02600 0.06562 -0.00784 61 Ru -0.00005 0.00641 1.68973 62 Ru -0.00075 -0.10545 -2.35613 63 Ru -0.00451 -0.02593 0.35111 64 Ru 0.00067 -0.03766 -0.45967 65 Ru 0.00885 0.01175 -0.03543 66 Ru -0.00424 -0.00806 -0.00826 67 Ru 0.03071 -0.00566 -0.13497 68 O -0.00000 0.01018 0.01107 69 O 0.01373 -0.02736 0.00133 70 Ni 0.00062 0.00943 -0.01050 71 Ni -0.00369 -0.00712 0.00971 72 O -0.00340 0.01378 0.01388 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196314 0.014932 20.178024 ( 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 -0.004038 -0.034590 23.344265 ( 0.0000, 0.0000, 0.0000) 9 O 3.196842 -0.005189 22.759952 ( 0.0000, 0.0000, 0.0000) 10 O 1.245221 1.577026 21.429364 ( 0.0000, 0.0000, 0.0000) 11 O 5.147649 1.576738 21.427854 ( 0.0000, 0.0000, 0.0000) 12 O -0.002745 -0.092249 25.709911 ( 0.0000, 0.0000, 0.0000) 13 O 4.444652 1.536245 24.736546 ( 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 3.195976 3.121911 20.177696 ( 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 -0.005272 3.046649 23.437257 ( 0.0000, 0.0000, 0.0000) 23 O 3.196573 3.105245 22.782588 ( 0.0000, 0.0000, 0.0000) 24 O 1.235244 4.672717 21.439193 ( 0.0000, 0.0000, 0.0000) 25 O 5.156417 4.672532 21.436392 ( 0.0000, 0.0000, 0.0000) 26 O 4.432145 4.674217 24.734142 ( 0.0000, 0.0000, 0.0000) 27 O 1.955722 4.676603 24.725102 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195377 6.219640 20.183669 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006769 6.357816 23.280695 ( 0.0000, 0.0000, 0.0000) 37 O 3.196252 6.225014 22.572242 ( 0.0000, 0.0000, 0.0000) 38 O 1.247460 7.807886 21.380802 ( 0.0000, 0.0000, 0.0000) 39 O 5.144604 7.808350 21.377450 ( 0.0000, 0.0000, 0.0000) 40 O -0.002267 6.182254 25.848010 ( 0.0000, 0.0000, 0.0000) 41 O 4.402110 7.707502 24.724337 ( 0.0000, 0.0000, 0.0000) 42 O 1.983042 7.708015 24.711583 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001632 0.033194 21.396957 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195989 1.564314 21.492213 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192224 -0.051570 24.936743 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005089 1.457900 24.599441 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001851 3.130898 21.451516 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195865 4.637695 21.466280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191716 3.196492 24.921833 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001750 6.246464 21.408409 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195935 7.811942 21.461634 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005232 7.615711 24.710407 ( 0.0000, 0.0000, 0.0000) 68 O 3.177411 3.029863 26.605663 ( 0.0000, 0.0000, 0.0000) 69 O 3.189735 -0.001939 26.628710 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194507 6.196554 24.553442 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004419 4.615630 24.604808 ( 0.0000, 0.0000, 1.1000) 72 O 1.940343 1.534279 24.728586 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:54:20 -3.54 +inf -517.389599 3 1 +0.0402 iter: 2 02:55:21 -2.41 -2.14 -531.304063 4 1 +0.0325 iter: 3 02:56:22 -2.64 -1.50 -516.439415 3 1 +0.0715 iter: 4 02:57:23 -3.39 -2.94 -516.418479 2 1 +0.0936 iter: 5 02:58:24 -3.92 -3.24 -516.408867 2 1 +0.1113 iter: 6 02:59:25 -4.48 -3.47 -516.404178 3 1 +0.0823 iter: 7 03:00:26 -4.98 -3.36 -516.402970 2 1 +0.0255 iter: 8 03:01:27 -5.39 -3.62 -516.402436 2 1 +0.0212 iter: 9 03:02:28 -5.43 -3.60 -516.402194 2 1 +0.0420 iter: 10 03:03:29 -5.86 -3.99 -516.402228 2 1 +0.0452 iter: 11 03:04:30 -6.02 -4.06 -516.402378 2 1 +0.0557 Converged after 11 iterations. Dipole moment: (-54.598223, -37.539464, -0.243139) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.032549) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000020) 1 O ( 0.000000, 0.000000, 0.000158) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000053) 5 O ( 0.000000, 0.000000, -0.000005) 6 O ( 0.000000, 0.000000, 0.000015) 7 O ( 0.000000, 0.000000, 0.000015) 8 O ( 0.000000, 0.000000, 0.000187) 9 O ( 0.000000, 0.000000, -0.000062) 10 O ( 0.000000, 0.000000, 0.000030) 11 O ( 0.000000, 0.000000, 0.000031) 12 O ( 0.000000, 0.000000, 0.000024) 13 O ( 0.000000, 0.000000, 0.000101) 14 O ( 0.000000, 0.000000, 0.000014) 15 O ( 0.000000, 0.000000, 0.000146) 16 O ( 0.000000, 0.000000, 0.000011) 17 O ( 0.000000, 0.000000, 0.000011) 18 O ( 0.000000, 0.000000, -0.000065) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000010) 21 O ( 0.000000, 0.000000, 0.000009) 22 O ( 0.000000, 0.000000, 0.000158) 23 O ( 0.000000, 0.000000, -0.000047) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000006) 26 O ( 0.000000, 0.000000, 0.000624) 27 O ( 0.000000, 0.000000, 0.000616) 28 O ( 0.000000, 0.000000, 0.000046) 29 O ( 0.000000, 0.000000, 0.000104) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, -0.000034) 33 O ( 0.000000, 0.000000, -0.000007) 34 O ( 0.000000, 0.000000, 0.000005) 35 O ( 0.000000, 0.000000, 0.000005) 36 O ( 0.000000, 0.000000, 0.000115) 37 O ( 0.000000, 0.000000, 0.000376) 38 O ( 0.000000, 0.000000, -0.000006) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, 0.000115) 41 O ( 0.000000, 0.000000, 0.000791) 42 O ( 0.000000, 0.000000, 0.000803) 43 O ( 0.000000, 0.000000, 0.000407) 44 O ( 0.000000, 0.000000, 0.000344) 45 O ( 0.000000, 0.000000, 0.000600) 46 Ru ( 0.000000, 0.000000, -0.000023) 47 Ru ( 0.000000, 0.000000, 0.000801) 48 Ru ( 0.000000, 0.000000, 0.000084) 49 Ru ( 0.000000, 0.000000, 0.000068) 50 Ru ( 0.000000, 0.000000, -0.000142) 51 Ru ( 0.000000, 0.000000, -0.000127) 52 Ru ( 0.000000, 0.000000, 0.000478) 53 Ru ( 0.000000, 0.000000, 0.000858) 54 Ru ( 0.000000, 0.000000, 0.000019) 55 Ru ( 0.000000, 0.000000, 0.002309) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000069) 58 Ru ( 0.000000, 0.000000, 0.000059) 59 Ru ( 0.000000, 0.000000, -0.000639) 60 Ru ( 0.000000, 0.000000, 0.000398) 61 Ru ( 0.000000, 0.000000, -0.000084) 62 Ru ( 0.000000, 0.000000, 0.002724) 63 Ru ( 0.000000, 0.000000, -0.000119) 64 Ru ( 0.000000, 0.000000, 0.000134) 65 Ru ( 0.000000, 0.000000, 0.000019) 66 Ru ( 0.000000, 0.000000, -0.000552) 67 Ru ( 0.000000, 0.000000, 0.000015) 68 O ( 0.000000, 0.000000, -0.000190) 69 O ( 0.000000, 0.000000, -0.000055) 70 Ni ( 0.000000, 0.000000, 0.014260) 71 Ni ( 0.000000, 0.000000, 0.003959) 72 O ( 0.000000, 0.000000, 0.000104) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.722256 Potential: -536.506081 External: +0.000000 XC: -380.841623 Entropy (-ST): -0.448730 Local: +23.447434 -------------------------- Free energy: -516.626743 Extrapolated: -516.402378 Dipole-layer corrected work functions: 5.698613, 6.436277 eV Spin contamination: 0.003882 electrons Fermi level: -6.06744 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13173 0.26114 -6.13085 0.26013 0 338 -6.04804 0.13472 -6.04740 0.13371 0 339 -6.02321 0.09740 -6.02158 0.09516 0 340 -6.02195 0.09567 -6.02113 0.09456 1 337 -6.14494 0.27496 -6.14292 0.27300 1 338 -6.07808 0.18432 -6.07473 0.17878 1 339 -6.05932 0.15316 -6.05673 0.14887 1 340 -6.03500 0.11441 -6.03003 0.10706 No gap Forces in eV/Ang: 0 O -0.00007 0.01871 -0.29447 1 O 0.00042 0.02362 0.58757 2 O -0.45324 -0.00283 -0.68600 3 O 0.45329 -0.00274 -0.68569 4 O 0.00064 0.00804 -0.01311 5 O 0.00053 0.10199 0.13092 6 O 0.01648 0.00466 -0.02599 7 O -0.01731 0.00447 -0.02926 8 O -0.00476 0.00360 0.02769 9 O 0.00204 0.00666 0.00948 10 O -0.00228 -0.01101 -0.01593 11 O 0.00107 -0.01063 -0.01302 12 O -0.00616 -0.01220 0.00465 13 O -0.03966 0.00611 0.00216 14 O -0.00005 0.00041 -0.34782 15 O 0.00088 -0.03516 0.54916 16 O -0.44331 -0.00455 -0.68645 17 O 0.44353 -0.00438 -0.68633 18 O 0.00253 -0.00179 -0.00280 19 O -0.00108 -0.07572 0.58614 20 O -0.01096 0.00918 -0.03336 21 O 0.00970 0.00865 -0.03741 22 O -0.00875 0.00651 0.02420 23 O 0.00528 -0.01046 -0.01721 24 O 0.00060 0.00530 0.01762 25 O 0.00029 0.00510 0.01878 26 O -0.02723 0.02030 0.00600 27 O 0.01521 0.02752 0.01264 28 O -0.00014 -0.02387 -0.34154 29 O 0.00118 -0.00030 0.64254 30 O -0.44774 0.00599 -0.67653 31 O 0.44759 0.00600 -0.67624 32 O 0.00794 -0.01118 -0.03401 33 O 0.00045 0.04520 0.30740 34 O -0.02609 0.00322 0.00027 35 O 0.02496 0.00388 -0.00327 36 O -0.00378 -0.01549 -0.05920 37 O 0.00238 -0.00871 0.03964 38 O -0.00663 0.00133 0.00154 39 O 0.00604 0.00515 0.00732 40 O -0.00177 0.01238 -0.02619 41 O 0.00916 -0.01494 -0.00110 42 O 0.00316 -0.02293 -0.00281 43 O -0.00004 0.02620 1.40952 44 O 0.00019 -0.01622 1.42161 45 O 0.00042 -0.01302 1.33802 46 Ru 0.00024 -0.00265 1.67014 47 Ru -0.00052 -0.01263 -2.37642 48 Ru -0.00138 0.03321 0.32518 49 Ru 0.00112 0.08197 -0.32373 50 Ru 0.00640 -0.02605 0.01435 51 Ru 0.00728 0.03415 0.00900 52 Ru -0.01864 -0.02155 -0.03951 53 Ru -0.00089 -0.00843 -0.06508 54 Ru 0.00009 0.00106 1.70616 55 Ru -0.00121 0.11705 -2.34345 56 Ru -0.00266 0.03807 0.34050 57 Ru 0.00116 -0.03322 -0.39555 58 Ru -0.00052 -0.00973 -0.02726 59 Ru -0.00176 0.03199 0.01692 60 Ru 0.01268 0.06349 -0.08156 61 Ru -0.00003 0.00635 1.68232 62 Ru -0.00061 -0.10298 -2.33981 63 Ru -0.00375 -0.02242 0.38745 64 Ru 0.00046 -0.03357 -0.44345 65 Ru -0.00928 0.00010 0.02142 66 Ru 0.00480 -0.05498 -0.03783 67 Ru 0.00817 -0.02481 0.06314 68 O 0.00650 -0.02448 0.09166 69 O 0.00135 -0.00647 0.05040 70 Ni -0.00584 -0.04745 0.00403 71 Ni 0.00797 0.00295 0.00895 72 O 0.06127 0.01856 0.01484 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196314 0.015051 20.177698 ( 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 -0.004107 -0.034558 23.344422 ( 0.0000, 0.0000, 0.0000) 9 O 3.196893 -0.005096 22.759949 ( 0.0000, 0.0000, 0.0000) 10 O 1.245159 1.576969 21.429193 ( 0.0000, 0.0000, 0.0000) 11 O 5.147666 1.576709 21.427671 ( 0.0000, 0.0000, 0.0000) 12 O -0.002894 -0.092416 25.709976 ( 0.0000, 0.0000, 0.0000) 13 O 4.444182 1.536631 24.736629 ( 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 3.195973 3.121950 20.177506 ( 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 -0.005477 3.046708 23.437911 ( 0.0000, 0.0000, 0.0000) 23 O 3.196579 3.105277 22.782295 ( 0.0000, 0.0000, 0.0000) 24 O 1.235264 4.672806 21.439400 ( 0.0000, 0.0000, 0.0000) 25 O 5.156377 4.672646 21.436523 ( 0.0000, 0.0000, 0.0000) 26 O 4.431661 4.674724 24.734323 ( 0.0000, 0.0000, 0.0000) 27 O 1.955711 4.677226 24.725329 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195441 6.219630 20.183144 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006812 6.357592 23.279888 ( 0.0000, 0.0000, 0.0000) 37 O 3.196304 6.224903 22.572511 ( 0.0000, 0.0000, 0.0000) 38 O 1.247432 7.808036 21.380710 ( 0.0000, 0.0000, 0.0000) 39 O 5.144600 7.808513 21.377378 ( 0.0000, 0.0000, 0.0000) 40 O -0.002290 6.182831 25.847495 ( 0.0000, 0.0000, 0.0000) 41 O 4.402318 7.707573 24.724316 ( 0.0000, 0.0000, 0.0000) 42 O 1.983157 7.708016 24.711610 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001611 0.033195 21.397195 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196016 1.564507 21.492153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192182 -0.051778 24.936760 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005115 1.457727 24.598952 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001859 3.130901 21.451496 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195836 4.637891 21.466167 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191693 3.197194 24.921757 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001823 6.246526 21.408230 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195955 7.811605 21.461228 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005076 7.615632 24.710329 ( 0.0000, 0.0000, 0.0000) 68 O 3.177492 3.029647 26.606159 ( 0.0000, 0.0000, 0.0000) 69 O 3.189464 -0.001719 26.629091 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194435 6.196404 24.553500 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004454 4.615912 24.604977 ( 0.0000, 0.0000, 1.1000) 72 O 1.940896 1.534588 24.728784 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:07:08 -3.34 +inf -518.601684 3 1 +0.0581 iter: 2 03:08:08 -1.86 -1.89 -553.818226 34 1 +0.0636 iter: 3 03:09:08 -2.16 -1.37 -517.011947 5 1 +0.0610 iter: 4 03:10:08 -2.79 -2.24 -516.550930 4 1 +0.0729 iter: 5 03:11:08 -2.97 -2.60 -516.431245 3 1 +0.1128 iter: 6 03:12:08 -4.11 -2.88 -516.416520 2 1 +0.1068 iter: 7 03:13:09 -4.14 -3.21 -516.407503 3 1 +0.1566 iter: 8 03:14:09 -4.96 -3.28 -516.405114 2 1 +0.0841 iter: 9 03:15:09 -5.13 -3.68 -516.402905 2 1 +0.0325 iter: 10 03:16:09 -5.55 -3.86 -516.403014 2 1 +0.0188 iter: 11 03:17:09 -5.94 -3.92 -516.402689 2 1 +0.0580 iter: 12 03:18:09 -6.20 -4.02 -516.403385 2 1 +0.0474 Converged after 12 iterations. Dipole moment: (-54.570239, -37.552731, -0.243478) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.025391) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000060) 1 O ( 0.000000, 0.000000, -0.000165) 2 O ( 0.000000, 0.000000, 0.000007) 3 O ( 0.000000, 0.000000, 0.000006) 4 O ( 0.000000, 0.000000, -0.000189) 5 O ( 0.000000, 0.000000, -0.000043) 6 O ( 0.000000, 0.000000, 0.000010) 7 O ( 0.000000, 0.000000, 0.000010) 8 O ( 0.000000, 0.000000, 0.000679) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000038) 11 O ( 0.000000, 0.000000, 0.000038) 12 O ( 0.000000, 0.000000, 0.000421) 13 O ( 0.000000, 0.000000, 0.000049) 14 O ( 0.000000, 0.000000, 0.000085) 15 O ( 0.000000, 0.000000, -0.000158) 16 O ( 0.000000, 0.000000, 0.000031) 17 O ( 0.000000, 0.000000, 0.000031) 18 O ( 0.000000, 0.000000, -0.000220) 19 O ( 0.000000, 0.000000, 0.000052) 20 O ( 0.000000, 0.000000, -0.000009) 21 O ( 0.000000, 0.000000, -0.000009) 22 O ( 0.000000, 0.000000, 0.000257) 23 O ( 0.000000, 0.000000, -0.000114) 24 O ( 0.000000, 0.000000, 0.000025) 25 O ( 0.000000, 0.000000, 0.000024) 26 O ( 0.000000, 0.000000, 0.000914) 27 O ( 0.000000, 0.000000, 0.000907) 28 O ( 0.000000, 0.000000, 0.000136) 29 O ( 0.000000, 0.000000, -0.000301) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, -0.000091) 33 O ( 0.000000, 0.000000, 0.000014) 34 O ( 0.000000, 0.000000, -0.000015) 35 O ( 0.000000, 0.000000, -0.000014) 36 O ( 0.000000, 0.000000, -0.000009) 37 O ( 0.000000, 0.000000, 0.001014) 38 O ( 0.000000, 0.000000, 0.000046) 39 O ( 0.000000, 0.000000, 0.000046) 40 O ( 0.000000, 0.000000, -0.001582) 41 O ( 0.000000, 0.000000, 0.001119) 42 O ( 0.000000, 0.000000, 0.001117) 43 O ( 0.000000, 0.000000, -0.000996) 44 O ( 0.000000, 0.000000, -0.001135) 45 O ( 0.000000, 0.000000, -0.000238) 46 Ru ( 0.000000, 0.000000, 0.000313) 47 Ru ( 0.000000, 0.000000, -0.006910) 48 Ru ( 0.000000, 0.000000, -0.000082) 49 Ru ( 0.000000, 0.000000, 0.000074) 50 Ru ( 0.000000, 0.000000, 0.000281) 51 Ru ( 0.000000, 0.000000, -0.000819) 52 Ru ( 0.000000, 0.000000, 0.000592) 53 Ru ( 0.000000, 0.000000, 0.003073) 54 Ru ( 0.000000, 0.000000, 0.000782) 55 Ru ( 0.000000, 0.000000, -0.001738) 56 Ru ( 0.000000, 0.000000, -0.000214) 57 Ru ( 0.000000, 0.000000, -0.000021) 58 Ru ( 0.000000, 0.000000, 0.000097) 59 Ru ( 0.000000, 0.000000, -0.000947) 60 Ru ( 0.000000, 0.000000, 0.001129) 61 Ru ( 0.000000, 0.000000, 0.000262) 62 Ru ( 0.000000, 0.000000, -0.000919) 63 Ru ( 0.000000, 0.000000, -0.000122) 64 Ru ( 0.000000, 0.000000, -0.000034) 65 Ru ( 0.000000, 0.000000, 0.000625) 66 Ru ( 0.000000, 0.000000, -0.000621) 67 Ru ( 0.000000, 0.000000, -0.003547) 68 O ( 0.000000, 0.000000, -0.000426) 69 O ( 0.000000, 0.000000, -0.000462) 70 Ni ( 0.000000, 0.000000, 0.030693) 71 Ni ( 0.000000, 0.000000, 0.002469) 72 O ( 0.000000, 0.000000, 0.000052) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.940532 Potential: -536.741692 External: +0.000000 XC: -380.826407 Entropy (-ST): -0.448341 Local: +23.448353 -------------------------- Free energy: -516.627555 Extrapolated: -516.403385 Dipole-layer corrected work functions: 5.700876, 6.439567 eV Spin contamination: 0.029292 electrons Fermi level: -6.07022 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13328 0.25974 -6.13305 0.25948 0 338 -6.05014 0.13365 -6.05024 0.13380 0 339 -6.02588 0.09726 -6.02482 0.09580 0 340 -6.02401 0.09470 -6.02462 0.09553 1 337 -6.14649 0.27377 -6.14898 0.27617 1 338 -6.08204 0.18627 -6.07728 0.17842 1 339 -6.06288 0.15446 -6.05931 0.14855 1 340 -6.03780 0.11445 -6.03190 0.10575 No gap Forces in eV/Ang: 0 O -0.00011 0.01852 -0.32891 1 O 0.00049 0.02393 0.57518 2 O -0.45987 -0.00286 -0.68703 3 O 0.45990 -0.00278 -0.68671 4 O -0.00005 0.00137 -0.04869 5 O -0.00004 0.10241 0.12494 6 O 0.01675 0.00505 -0.03498 7 O -0.01760 0.00489 -0.03806 8 O -0.00459 0.02508 0.00907 9 O 0.00382 0.01997 0.01397 10 O -0.00595 -0.00343 -0.01669 11 O -0.00367 0.00479 -0.01641 12 O -0.00724 -0.05142 0.02048 13 O -0.03786 0.01598 0.01011 14 O -0.00010 0.00060 -0.38038 15 O 0.00086 -0.03571 0.53843 16 O -0.45012 -0.00465 -0.68721 17 O 0.45035 -0.00449 -0.68706 18 O 0.00117 -0.01769 -0.02172 19 O -0.00084 -0.07290 0.59787 20 O -0.01088 0.00896 -0.03861 21 O 0.00954 0.00864 -0.04228 22 O -0.00942 -0.01954 0.07233 23 O 0.00088 -0.02117 -0.03527 24 O 0.00385 0.00627 0.01031 25 O 0.00520 0.01337 0.00806 26 O -0.06149 0.05132 -0.00369 27 O 0.01981 0.06509 -0.00167 28 O -0.00013 -0.02368 -0.37356 29 O 0.00115 -0.00021 0.63161 30 O -0.45436 0.00614 -0.67719 31 O 0.45422 0.00612 -0.67692 32 O 0.00502 0.01224 -0.03789 33 O 0.00168 0.04393 0.29682 34 O -0.02450 0.00311 -0.00983 35 O 0.02334 0.00356 -0.01282 36 O -0.00286 -0.06352 -0.07772 37 O 0.00215 -0.01951 0.03689 38 O -0.01701 0.01844 -0.00784 39 O 0.01027 0.00783 -0.00402 40 O -0.00215 0.04852 -0.06345 41 O 0.02128 -0.02359 -0.01930 42 O 0.02195 -0.02679 -0.02231 43 O 0.00001 0.02629 1.44083 44 O 0.00016 -0.01680 1.45372 45 O 0.00043 -0.01276 1.37038 46 Ru 0.00022 -0.00297 1.63273 47 Ru -0.00050 -0.01162 -2.37957 48 Ru -0.00162 0.03370 0.31886 49 Ru 0.00114 0.08253 -0.33377 50 Ru 0.00416 -0.02310 0.00351 51 Ru 0.00436 0.02044 0.00349 52 Ru -0.00696 -0.01775 -0.03233 53 Ru -0.00009 -0.00459 -0.02338 54 Ru 0.00007 0.00115 1.66716 55 Ru -0.00118 0.11720 -2.34546 56 Ru -0.00276 0.03964 0.33881 57 Ru 0.00157 -0.03391 -0.40532 58 Ru 0.00090 -0.00646 -0.02096 59 Ru -0.00291 0.02256 0.00574 60 Ru 0.00630 0.03546 -0.06221 61 Ru -0.00006 0.00645 1.64507 62 Ru -0.00065 -0.10420 -2.34249 63 Ru -0.00406 -0.02392 0.38063 64 Ru 0.00078 -0.03435 -0.45796 65 Ru -0.00319 -0.00042 0.02309 66 Ru 0.00310 -0.03516 -0.01956 67 Ru 0.00368 -0.04131 0.05380 68 O 0.00446 -0.02542 0.07589 69 O -0.00435 0.00483 0.02585 70 Ni -0.00591 -0.03347 0.01217 71 Ni 0.00778 0.00237 0.02859 72 O 0.06761 0.00022 0.02181 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196348 0.015457 20.176367 ( 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 -0.004454 -0.034836 23.346043 ( 0.0000, 0.0000, 0.0000) 9 O 3.197055 -0.004892 22.759261 ( 0.0000, 0.0000, 0.0000) 10 O 1.245052 1.576500 21.428363 ( 0.0000, 0.0000, 0.0000) 11 O 5.147816 1.576268 21.426899 ( 0.0000, 0.0000, 0.0000) 12 O -0.003319 -0.091504 25.710047 ( 0.0000, 0.0000, 0.0000) 13 O 4.442103 1.537856 24.737298 ( 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 3.195992 3.122524 20.176926 ( 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 -0.006213 3.047498 23.439740 ( 0.0000, 0.0000, 0.0000) 23 O 3.196758 3.105563 22.781337 ( 0.0000, 0.0000, 0.0000) 24 O 1.235407 4.673203 21.440515 ( 0.0000, 0.0000, 0.0000) 25 O 5.156058 4.672996 21.437414 ( 0.0000, 0.0000, 0.0000) 26 O 4.429604 4.676140 24.735524 ( 0.0000, 0.0000, 0.0000) 27 O 1.956018 4.679130 24.726720 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195859 6.218938 20.180524 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007038 6.357794 23.276096 ( 0.0000, 0.0000, 0.0000) 37 O 3.196438 6.224650 22.573426 ( 0.0000, 0.0000, 0.0000) 38 O 1.247378 7.808348 21.380677 ( 0.0000, 0.0000, 0.0000) 39 O 5.144727 7.809226 21.377548 ( 0.0000, 0.0000, 0.0000) 40 O -0.002313 6.183767 25.846441 ( 0.0000, 0.0000, 0.0000) 41 O 4.402823 7.707999 24.724937 ( 0.0000, 0.0000, 0.0000) 42 O 1.983536 7.708161 24.712233 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001511 0.033520 21.397674 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196208 1.565035 21.492138 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192171 -0.052796 24.936939 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005353 1.456397 24.596697 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001912 3.130767 21.451493 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195928 4.638353 21.466206 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191872 3.199183 24.920738 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002174 6.246720 21.407244 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196102 7.810329 21.459785 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004772 7.614873 24.710825 ( 0.0000, 0.0000, 0.0000) 68 O 3.177922 3.028347 26.608846 ( 0.0000, 0.0000, 0.0000) 69 O 3.188822 -0.001412 26.631154 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194234 6.195847 24.552944 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004498 4.616823 24.605086 ( 0.0000, 0.0000, 1.1000) 72 O 1.943259 1.536420 24.729853 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:20:48 -2.63 +inf -526.620398 3 1 +0.0359 iter: 2 03:21:48 -1.20 -1.57 -661.552073 37 1 +0.0135 iter: 3 03:22:48 -1.56 -1.13 -519.391052 36 1 +0.0264 iter: 4 03:23:48 -2.13 -1.94 -517.033587 4 1 +0.0287 iter: 5 03:24:48 -2.24 -2.29 -516.675427 4 1 +0.0621 iter: 6 03:25:48 -3.25 -2.38 -516.448998 2 1 +0.0774 iter: 7 03:26:48 -3.65 -2.90 -516.422452 2 1 +0.1180 iter: 8 03:27:49 -3.83 -3.10 -516.408146 3 1 +0.0319 iter: 9 03:28:49 -4.36 -3.22 -516.410736 2 1 -0.0423 iter: 10 03:29:49 -4.69 -3.27 -516.405403 2 1 -0.0385 iter: 11 03:30:49 -4.87 -3.30 -516.403388 2 1 -0.0615 iter: 12 03:31:49 -4.92 -3.52 -516.403912 2 1 -0.0604 iter: 13 03:32:50 -5.54 -3.57 -516.403028 2 1 -0.0849 iter: 14 03:33:50 -5.53 -3.54 -516.404033 2 1 -0.0850 iter: 15 03:34:51 -5.80 -3.59 -516.403678 2 1 -0.1182 iter: 16 03:35:51 -5.94 -3.72 -516.403092 2 1 -0.1209 iter: 17 03:36:51 -5.95 -3.80 -516.403833 2 1 -0.1674 iter: 18 03:37:52 -5.89 -3.84 -516.402809 2 1 -0.1804 iter: 19 03:38:53 -5.77 -3.98 -516.404549 2 1 -0.2365 iter: 20 03:39:54 -6.03 -4.03 -516.403560 2 1 -0.2692 Converged after 20 iterations. Dipole moment: (-54.459437, -37.640750, -0.245166) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.166589) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000117) 1 O ( 0.000000, 0.000000, -0.001242) 2 O ( 0.000000, 0.000000, -0.000024) 3 O ( 0.000000, 0.000000, -0.000024) 4 O ( 0.000000, 0.000000, 0.000057) 5 O ( 0.000000, 0.000000, 0.000077) 6 O ( 0.000000, 0.000000, -0.000074) 7 O ( 0.000000, 0.000000, -0.000074) 8 O ( 0.000000, 0.000000, -0.000969) 9 O ( 0.000000, 0.000000, 0.000354) 10 O ( 0.000000, 0.000000, -0.000125) 11 O ( 0.000000, 0.000000, -0.000125) 12 O ( 0.000000, 0.000000, -0.000567) 13 O ( 0.000000, 0.000000, -0.000265) 14 O ( 0.000000, 0.000000, -0.000097) 15 O ( 0.000000, 0.000000, -0.001214) 16 O ( 0.000000, 0.000000, -0.000075) 17 O ( 0.000000, 0.000000, -0.000075) 18 O ( 0.000000, 0.000000, 0.000092) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000061) 21 O ( 0.000000, 0.000000, -0.000060) 22 O ( 0.000000, 0.000000, -0.000427) 23 O ( 0.000000, 0.000000, 0.000104) 24 O ( 0.000000, 0.000000, -0.000010) 25 O ( 0.000000, 0.000000, -0.000008) 26 O ( 0.000000, 0.000000, -0.001526) 27 O ( 0.000000, 0.000000, -0.001528) 28 O ( 0.000000, 0.000000, -0.000253) 29 O ( 0.000000, 0.000000, -0.001081) 30 O ( 0.000000, 0.000000, -0.000071) 31 O ( 0.000000, 0.000000, -0.000071) 32 O ( 0.000000, 0.000000, 0.000102) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000033) 35 O ( 0.000000, 0.000000, -0.000033) 36 O ( 0.000000, 0.000000, -0.001150) 37 O ( 0.000000, 0.000000, -0.001331) 38 O ( 0.000000, 0.000000, -0.000094) 39 O ( 0.000000, 0.000000, -0.000095) 40 O ( 0.000000, 0.000000, -0.001165) 41 O ( 0.000000, 0.000000, -0.001915) 42 O ( 0.000000, 0.000000, -0.001907) 43 O ( 0.000000, 0.000000, -0.003916) 44 O ( 0.000000, 0.000000, -0.003720) 45 O ( 0.000000, 0.000000, -0.004601) 46 Ru ( 0.000000, 0.000000, 0.000028) 47 Ru ( 0.000000, 0.000000, -0.012912) 48 Ru ( 0.000000, 0.000000, 0.000140) 49 Ru ( 0.000000, 0.000000, -0.000837) 50 Ru ( 0.000000, 0.000000, 0.000342) 51 Ru ( 0.000000, 0.000000, 0.000791) 52 Ru ( 0.000000, 0.000000, -0.002043) 53 Ru ( 0.000000, 0.000000, -0.006788) 54 Ru ( 0.000000, 0.000000, 0.000463) 55 Ru ( 0.000000, 0.000000, -0.017383) 56 Ru ( 0.000000, 0.000000, 0.000318) 57 Ru ( 0.000000, 0.000000, -0.000636) 58 Ru ( 0.000000, 0.000000, 0.000307) 59 Ru ( 0.000000, 0.000000, 0.001886) 60 Ru ( 0.000000, 0.000000, -0.001493) 61 Ru ( 0.000000, 0.000000, -0.000768) 62 Ru ( 0.000000, 0.000000, -0.018667) 63 Ru ( 0.000000, 0.000000, 0.000671) 64 Ru ( 0.000000, 0.000000, -0.000551) 65 Ru ( 0.000000, 0.000000, 0.000068) 66 Ru ( 0.000000, 0.000000, 0.000500) 67 Ru ( 0.000000, 0.000000, 0.000365) 68 O ( 0.000000, 0.000000, 0.000714) 69 O ( 0.000000, 0.000000, -0.000253) 70 Ni ( 0.000000, 0.000000, -0.045709) 71 Ni ( 0.000000, 0.000000, -0.018978) 72 O ( 0.000000, 0.000000, -0.000277) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.146030 Potential: -536.961820 External: +0.000000 XC: -380.810931 Entropy (-ST): -0.449180 Local: +23.447751 -------------------------- Free energy: -516.628150 Extrapolated: -516.403560 Dipole-layer corrected work functions: 5.700325, 6.444139 eV Spin contamination: 0.014803 electrons Fermi level: -6.07223 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13420 0.25849 -6.13885 0.26375 0 338 -6.05190 0.13324 -6.05540 0.13887 0 339 -6.02566 0.09421 -6.03428 0.10629 0 340 -6.02244 0.08993 -6.02827 0.09778 1 337 -6.13918 0.26410 -6.15579 0.28058 1 338 -6.07511 0.17146 -6.08839 0.19337 1 339 -6.05661 0.14084 -6.06667 0.15740 1 340 -6.02629 0.09506 -6.04760 0.12643 No gap Forces in eV/Ang: 0 O -0.00021 0.01936 -0.30614 1 O 0.00052 0.02287 0.57025 2 O -0.45543 -0.00272 -0.68199 3 O 0.45541 -0.00264 -0.68166 4 O 0.00055 -0.00419 -0.02807 5 O 0.00064 0.10250 0.12425 6 O 0.01690 0.00571 -0.03785 7 O -0.01779 0.00555 -0.04091 8 O 0.00217 0.00166 -0.00276 9 O 0.00157 0.00937 0.00263 10 O -0.00369 0.00273 -0.00075 11 O 0.00025 0.00741 -0.00079 12 O -0.00233 -0.05220 -0.01134 13 O -0.01036 0.00137 -0.00803 14 O -0.00014 -0.00102 -0.35819 15 O 0.00092 -0.03479 0.53428 16 O -0.44547 -0.00457 -0.68250 17 O 0.44569 -0.00442 -0.68242 18 O 0.00171 -0.00604 -0.01246 19 O -0.00063 -0.07136 0.58924 20 O -0.00954 0.00686 -0.04426 21 O 0.00841 0.00678 -0.04733 22 O -0.00481 -0.01232 0.02863 23 O 0.00030 -0.00526 -0.00546 24 O 0.00266 -0.00273 0.00267 25 O 0.00240 0.00178 0.00294 26 O -0.01446 0.02586 -0.01067 27 O 0.00588 0.02053 -0.00325 28 O -0.00009 -0.02397 -0.35192 29 O 0.00096 0.00027 0.62588 30 O -0.44967 0.00595 -0.67254 31 O 0.44951 0.00595 -0.67229 32 O 0.00123 0.01053 0.00292 33 O 0.00039 0.04165 0.29014 34 O -0.02464 0.00468 -0.01254 35 O 0.02368 0.00503 -0.01521 36 O -0.00349 -0.02550 -0.01510 37 O 0.00236 -0.01203 0.01240 38 O -0.00288 0.00875 -0.01077 39 O -0.00133 -0.00102 -0.00738 40 O -0.00073 -0.00064 -0.02719 41 O 0.01130 -0.02240 -0.01088 42 O 0.00724 -0.01886 -0.01339 43 O -0.00002 0.02594 1.41844 44 O 0.00013 -0.01597 1.43182 45 O 0.00038 -0.01329 1.34488 46 Ru 0.00018 -0.00248 1.66928 47 Ru -0.00044 -0.01277 -2.39041 48 Ru -0.00175 0.03447 0.30272 49 Ru 0.00115 0.08100 -0.33798 50 Ru 0.00268 -0.04486 0.00245 51 Ru -0.00091 -0.00200 -0.00708 52 Ru -0.00016 0.03130 0.02930 53 Ru 0.00889 0.05845 0.03961 54 Ru 0.00007 0.00066 1.70518 55 Ru -0.00105 0.11762 -2.35814 56 Ru -0.00285 0.04199 0.32579 57 Ru 0.00159 -0.03449 -0.41287 58 Ru 0.00184 0.01839 -0.00577 59 Ru -0.00613 0.01294 -0.00854 60 Ru -0.01439 -0.03089 0.10775 61 Ru -0.00006 0.00665 1.68120 62 Ru -0.00050 -0.10359 -2.35485 63 Ru -0.00315 -0.02580 0.35164 64 Ru 0.00085 -0.03108 -0.46385 65 Ru 0.00645 0.00496 0.02166 66 Ru -0.00065 0.00802 0.00411 67 Ru 0.00137 0.02733 -0.04084 68 O 0.00366 0.00227 -0.07889 69 O -0.00133 -0.00274 -0.04088 70 Ni -0.00260 0.00002 0.01712 71 Ni 0.00079 -0.00343 0.01645 72 O 0.01805 -0.01025 -0.00638 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196357 0.015436 20.176150 ( 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 -0.004396 -0.034804 23.345949 ( 0.0000, 0.0000, 0.0000) 9 O 3.197058 -0.004878 22.759406 ( 0.0000, 0.0000, 0.0000) 10 O 1.245001 1.576484 21.428396 ( 0.0000, 0.0000, 0.0000) 11 O 5.147840 1.576287 21.426944 ( 0.0000, 0.0000, 0.0000) 12 O -0.003349 -0.092083 25.709947 ( 0.0000, 0.0000, 0.0000) 13 O 4.442081 1.537816 24.737201 ( 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 3.196026 3.122440 20.176868 ( 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 -0.006212 3.047356 23.439749 ( 0.0000, 0.0000, 0.0000) 23 O 3.196781 3.105546 22.781411 ( 0.0000, 0.0000, 0.0000) 24 O 1.235417 4.673117 21.440516 ( 0.0000, 0.0000, 0.0000) 25 O 5.156100 4.672955 21.437454 ( 0.0000, 0.0000, 0.0000) 26 O 4.429642 4.676089 24.735263 ( 0.0000, 0.0000, 0.0000) 27 O 1.956133 4.679008 24.726569 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195863 6.219083 20.180662 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007070 6.357729 23.276403 ( 0.0000, 0.0000, 0.0000) 37 O 3.196456 6.224556 22.573526 ( 0.0000, 0.0000, 0.0000) 38 O 1.247405 7.808361 21.380617 ( 0.0000, 0.0000, 0.0000) 39 O 5.144664 7.809128 21.377537 ( 0.0000, 0.0000, 0.0000) 40 O -0.002318 6.183761 25.846361 ( 0.0000, 0.0000, 0.0000) 41 O 4.402875 7.707890 24.724884 ( 0.0000, 0.0000, 0.0000) 42 O 1.983519 7.708020 24.712114 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001469 0.032925 21.397770 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196191 1.565056 21.492268 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192050 -0.052542 24.936981 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005245 1.457066 24.597173 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001896 3.130798 21.451258 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195861 4.638538 21.466178 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191790 3.198992 24.921513 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002092 6.246787 21.407485 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196088 7.810356 21.459995 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004788 7.615190 24.710461 ( 0.0000, 0.0000, 0.0000) 68 O 3.177962 3.028401 26.608112 ( 0.0000, 0.0000, 0.0000) 69 O 3.188885 -0.001542 26.630584 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194203 6.195805 24.553211 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004447 4.616658 24.605312 ( 0.0000, 0.0000, 1.1000) 72 O 1.943373 1.536301 24.729736 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:42:32 -3.72 +inf -517.060169 3 1 -0.2229 iter: 2 03:43:32 -2.58 -2.21 -526.898013 3 1 -0.1620 iter: 3 03:44:32 -2.75 -1.56 -516.427756 3 1 -0.3599 iter: 4 03:45:33 -3.50 -3.11 -516.433493 3 1 -0.4043 iter: 5 03:46:33 -4.21 -3.02 -516.419235 2 1 -0.5132 iter: 6 03:47:33 -4.55 -3.32 -516.408695 3 1 -0.2687 iter: 7 03:48:33 -4.53 -3.20 -516.408974 2 1 +0.0967 iter: 8 03:49:33 -5.24 -3.38 -516.402484 2 1 +0.0575 iter: 9 03:50:33 -5.66 -3.83 -516.402520 2 1 +0.0208 iter: 10 03:51:33 -6.06 -4.11 -516.402242 2 1 +0.0279 Converged after 10 iterations. Dipole moment: (-54.470203, -37.565873, -0.243111) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.023169) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000017) 1 O ( 0.000000, 0.000000, 0.000114) 2 O ( 0.000000, 0.000000, 0.000179) 3 O ( 0.000000, 0.000000, 0.000179) 4 O ( 0.000000, 0.000000, -0.000018) 5 O ( 0.000000, 0.000000, -0.000031) 6 O ( 0.000000, 0.000000, 0.000029) 7 O ( 0.000000, 0.000000, 0.000029) 8 O ( 0.000000, 0.000000, -0.000159) 9 O ( 0.000000, 0.000000, -0.000366) 10 O ( 0.000000, 0.000000, -0.000032) 11 O ( 0.000000, 0.000000, -0.000032) 12 O ( 0.000000, 0.000000, 0.000229) 13 O ( 0.000000, 0.000000, 0.000175) 14 O ( 0.000000, 0.000000, 0.000012) 15 O ( 0.000000, 0.000000, 0.000164) 16 O ( 0.000000, 0.000000, 0.000170) 17 O ( 0.000000, 0.000000, 0.000170) 18 O ( 0.000000, 0.000000, -0.000036) 19 O ( 0.000000, 0.000000, -0.000082) 20 O ( 0.000000, 0.000000, 0.000035) 21 O ( 0.000000, 0.000000, 0.000036) 22 O ( 0.000000, 0.000000, -0.000030) 23 O ( 0.000000, 0.000000, -0.000055) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000005) 26 O ( 0.000000, 0.000000, -0.000092) 27 O ( 0.000000, 0.000000, -0.000089) 28 O ( 0.000000, 0.000000, 0.000070) 29 O ( 0.000000, 0.000000, -0.000038) 30 O ( 0.000000, 0.000000, 0.000167) 31 O ( 0.000000, 0.000000, 0.000167) 32 O ( 0.000000, 0.000000, 0.000043) 33 O ( 0.000000, 0.000000, -0.000052) 34 O ( 0.000000, 0.000000, 0.000015) 35 O ( 0.000000, 0.000000, 0.000015) 36 O ( 0.000000, 0.000000, 0.000103) 37 O ( 0.000000, 0.000000, -0.000108) 38 O ( 0.000000, 0.000000, -0.000010) 39 O ( 0.000000, 0.000000, -0.000010) 40 O ( 0.000000, 0.000000, 0.003918) 41 O ( 0.000000, 0.000000, 0.000024) 42 O ( 0.000000, 0.000000, 0.000028) 43 O ( 0.000000, 0.000000, 0.000116) 44 O ( 0.000000, 0.000000, -0.000391) 45 O ( 0.000000, 0.000000, 0.001356) 46 Ru ( 0.000000, 0.000000, 0.002482) 47 Ru ( 0.000000, 0.000000, -0.006840) 48 Ru ( 0.000000, 0.000000, 0.000712) 49 Ru ( 0.000000, 0.000000, -0.000293) 50 Ru ( 0.000000, 0.000000, -0.000961) 51 Ru ( 0.000000, 0.000000, -0.001600) 52 Ru ( 0.000000, 0.000000, 0.000616) 53 Ru ( 0.000000, 0.000000, 0.001222) 54 Ru ( 0.000000, 0.000000, 0.002727) 55 Ru ( 0.000000, 0.000000, 0.001450) 56 Ru ( 0.000000, 0.000000, 0.001024) 57 Ru ( 0.000000, 0.000000, -0.000299) 58 Ru ( 0.000000, 0.000000, 0.000063) 59 Ru ( 0.000000, 0.000000, -0.001978) 60 Ru ( 0.000000, 0.000000, -0.000377) 61 Ru ( 0.000000, 0.000000, 0.001628) 62 Ru ( 0.000000, 0.000000, 0.004766) 63 Ru ( 0.000000, 0.000000, 0.001033) 64 Ru ( 0.000000, 0.000000, -0.000249) 65 Ru ( 0.000000, 0.000000, -0.000923) 66 Ru ( 0.000000, 0.000000, -0.000879) 67 Ru ( 0.000000, 0.000000, 0.008135) 68 O ( 0.000000, 0.000000, -0.000055) 69 O ( 0.000000, 0.000000, 0.000751) 70 Ni ( 0.000000, 0.000000, -0.000576) 71 Ni ( 0.000000, 0.000000, 0.001459) 72 O ( 0.000000, 0.000000, 0.000179) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.968341 Potential: -535.799944 External: +0.000000 XC: -380.789117 Entropy (-ST): -0.450265 Local: +23.443611 -------------------------- Free energy: -516.627374 Extrapolated: -516.402242 Dipole-layer corrected work functions: 5.700929, 6.438505 eV Spin contamination: 0.021939 electrons Fermi level: -6.06972 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13544 0.26275 -6.13319 0.26022 0 338 -6.05185 0.13720 -6.05049 0.13502 0 339 -6.02581 0.09786 -6.02545 0.09736 0 340 -6.02484 0.09652 -6.02335 0.09448 1 337 -6.14588 0.27367 -6.14367 0.27148 1 338 -6.07822 0.18081 -6.07788 0.18024 1 339 -6.06019 0.15083 -6.05962 0.14990 1 340 -6.03524 0.11138 -6.03493 0.11092 No gap Forces in eV/Ang: 0 O -0.00014 0.02062 -0.29518 1 O 0.00047 0.02362 0.58271 2 O -0.45635 -0.00275 -0.68989 3 O 0.45633 -0.00267 -0.68957 4 O 0.00049 -0.00804 -0.00459 5 O 0.00026 0.10022 0.13325 6 O 0.01745 0.00575 -0.03201 7 O -0.01834 0.00559 -0.03515 8 O 0.00440 -0.04656 -0.04314 9 O 0.00223 -0.00450 0.01176 10 O 0.00516 0.01732 0.00523 11 O -0.00785 0.02300 0.00602 12 O -0.00011 -0.08618 -0.02095 13 O 0.02192 -0.02381 -0.01328 14 O -0.00009 -0.00281 -0.34745 15 O 0.00082 -0.03531 0.54572 16 O -0.44595 -0.00435 -0.69044 17 O 0.44618 -0.00420 -0.69038 18 O 0.00235 -0.01885 -0.00052 19 O -0.00075 -0.07279 0.60500 20 O -0.00912 0.00718 -0.03776 21 O 0.00808 0.00705 -0.04118 22 O 0.00049 -0.04569 0.01055 23 O 0.00038 -0.01213 -0.00702 24 O 0.00163 -0.00955 -0.00303 25 O 0.01230 -0.00686 0.00067 26 O 0.03189 0.02362 -0.00210 27 O -0.00475 0.00616 0.00833 28 O -0.00013 -0.02391 -0.34064 29 O 0.00088 -0.00001 0.64110 30 O -0.45011 0.00580 -0.68037 31 O 0.44996 0.00579 -0.68014 32 O -0.00203 0.01086 0.05003 33 O 0.00014 0.04192 0.29024 34 O -0.02432 0.00454 -0.00617 35 O 0.02345 0.00496 -0.00915 36 O -0.00194 -0.01476 0.03441 37 O 0.00191 -0.01331 -0.03250 38 O -0.00880 0.01370 -0.00686 39 O 0.00272 -0.00178 -0.00425 40 O -0.00022 -0.01405 -0.00853 41 O 0.02208 -0.04336 -0.00375 42 O -0.01251 -0.03461 -0.00487 43 O 0.00000 0.02708 1.39753 44 O 0.00015 -0.01671 1.40981 45 O 0.00036 -0.01355 1.32817 46 Ru 0.00020 -0.00292 1.67715 47 Ru -0.00037 -0.01327 -2.39475 48 Ru -0.00153 0.03432 0.31105 49 Ru 0.00107 0.07938 -0.32730 50 Ru 0.00228 -0.01887 -0.00098 51 Ru 0.00269 0.00269 -0.01498 52 Ru 0.00400 0.01727 0.03471 53 Ru 0.00251 0.01758 -0.00839 54 Ru 0.00008 0.00086 1.71176 55 Ru -0.00108 0.11969 -2.36064 56 Ru -0.00240 0.04100 0.33318 57 Ru 0.00128 -0.03240 -0.40463 58 Ru 0.00013 0.00965 -0.00116 59 Ru -0.00197 0.00441 -0.00277 60 Ru -0.00908 0.00061 0.08615 61 Ru -0.00003 0.00680 1.68752 62 Ru -0.00056 -0.10515 -2.35660 63 Ru -0.00307 -0.02527 0.35392 64 Ru 0.00058 -0.03277 -0.45729 65 Ru -0.00050 -0.00019 -0.00524 66 Ru 0.00309 0.00513 -0.01608 67 Ru 0.00138 0.01188 -0.01671 68 O 0.00225 0.02398 -0.10972 69 O 0.00610 -0.02293 -0.07040 70 Ni -0.00049 0.00197 -0.00081 71 Ni -0.00142 0.01268 -0.00056 72 O -0.02055 -0.04865 -0.01447 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O Ru O O O 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 3.196740 0.013683 20.167611 ( 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 -0.001266 -0.034510 23.338165 ( 0.0000, 0.0000, 0.0000) 9 O 3.197030 -0.004553 22.766886 ( 0.0000, 0.0000, 0.0000) 10 O 1.243158 1.576936 21.431022 ( 0.0000, 0.0000, 0.0000) 11 O 5.148339 1.578552 21.430094 ( 0.0000, 0.0000, 0.0000) 12 O -0.003973 -0.121967 25.705656 ( 0.0000, 0.0000, 0.0000) 13 O 4.444836 1.532991 24.731608 ( 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 3.197642 3.117055 20.174972 ( 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 -0.005015 3.038095 23.438232 ( 0.0000, 0.0000, 0.0000) 23 O 3.197618 3.103717 22.785461 ( 0.0000, 0.0000, 0.0000) 24 O 1.235718 4.668473 21.438980 ( 0.0000, 0.0000, 0.0000) 25 O 5.158942 4.670530 21.438182 ( 0.0000, 0.0000, 0.0000) 26 O 4.434874 4.672138 24.722143 ( 0.0000, 0.0000, 0.0000) 27 O 1.961094 4.670898 24.718349 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195487 6.226903 20.191841 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008301 6.353772 23.296492 ( 0.0000, 0.0000, 0.0000) 37 O 3.197080 6.220370 22.575686 ( 0.0000, 0.0000, 0.0000) 38 O 1.248286 7.809046 21.377781 ( 0.0000, 0.0000, 0.0000) 39 O 5.141876 7.803768 21.376811 ( 0.0000, 0.0000, 0.0000) 40 O -0.002577 6.181870 25.842995 ( 0.0000, 0.0000, 0.0000) 41 O 4.405118 7.701448 24.721534 ( 0.0000, 0.0000, 0.0000) 42 O 1.982331 7.700678 24.705865 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000350 0.005295 21.400840 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195320 1.565464 21.497929 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186727 -0.039506 24.938908 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000085 1.488743 24.621047 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001135 3.132341 21.440559 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192832 4.646467 21.465296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187809 3.187750 24.958917 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001984 6.249186 21.419493 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195434 7.813233 21.470994 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006110 7.629530 24.694351 ( 0.0000, 0.0000, 0.0000) 68 O 3.179193 3.032974 26.569458 ( 0.0000, 0.0000, 0.0000) 69 O 3.193132 -0.008695 26.601130 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193106 6.194352 24.565451 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002068 4.608672 24.614956 ( 0.0000, 0.0000, 1.1000) 72 O 1.944611 1.526593 24.722746 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:54:11 -1.31 +inf -530.499233 4 1 +0.0086 iter: 2 03:55:11 -1.08 -1.58 -640.471298 37 1 +0.0056 iter: 3 03:56:11 -1.51 -1.17 -519.380087 35 1 +0.0062 iter: 4 03:57:11 -1.95 -1.93 -517.080832 3 1 +0.0066 iter: 5 03:58:11 -2.44 -2.31 -516.635762 3 1 +0.0065 iter: 6 03:59:12 -3.12 -2.44 -516.529038 4 1 +0.0080 iter: 7 04:00:12 -3.16 -2.38 -516.368363 3 1 +0.0065 iter: 8 04:01:12 -3.50 -2.50 -516.300541 3 1 +0.0083 iter: 9 04:02:12 -3.71 -2.51 -516.219937 3 1 +0.0076 iter: 10 04:03:12 -4.10 -2.74 -516.201465 3 1 +0.0080 iter: 11 04:04:12 -4.49 -2.89 -516.200712 2 1 +0.0081 iter: 12 04:05:12 -4.50 -2.85 -516.198681 3 1 +0.0095 iter: 13 04:06:13 -4.75 -2.92 -516.192665 2 1 +0.0126 iter: 14 04:07:13 -4.59 -3.00 -516.189814 2 1 +0.0032 iter: 15 04:08:13 -4.21 -3.02 -516.182362 2 1 -0.0011 iter: 16 04:09:14 -4.37 -3.22 -516.184715 2 1 +0.0002 iter: 17 04:10:14 -4.61 -3.16 -516.180613 2 1 -0.0039 iter: 18 04:11:14 -4.55 -3.35 -516.181394 2 1 +0.0004 iter: 19 04:12:15 -4.64 -3.34 -516.179926 2 1 -0.0060 iter: 20 04:13:15 -5.07 -3.49 -516.181444 2 1 +0.0011 iter: 21 04:14:15 -5.20 -3.37 -516.179603 2 1 -0.0067 iter: 22 04:15:15 -5.43 -3.54 -516.179681 2 1 +0.0071 iter: 23 04:16:15 -5.48 -3.58 -516.179439 2 1 -0.0036 iter: 24 04:17:16 -5.70 -3.54 -516.179682 2 1 +0.0130 iter: 25 04:18:16 -6.06 -3.63 -516.179409 2 1 -0.0004 iter: 26 04:19:16 -5.99 -3.64 -516.179472 2 1 +0.0200 iter: 27 04:20:16 -5.84 -3.70 -516.179214 2 1 +0.0001 iter: 28 04:21:17 -5.99 -3.72 -516.179600 2 1 +0.0246 iter: 29 04:22:17 -5.94 -3.70 -516.179055 2 1 -0.0028 iter: 30 04:23:17 -5.77 -3.79 -516.179103 2 1 +0.0287 iter: 31 04:24:18 -5.70 -3.87 -516.178883 2 1 -0.0115 iter: 32 04:25:18 -5.68 -3.87 -516.179300 2 1 +0.0247 iter: 33 04:26:18 -5.94 -3.87 -516.178998 2 1 -0.0261 iter: 34 04:27:18 -5.95 -3.95 -516.179240 2 1 +0.0200 iter: 35 04:28:18 -5.92 -3.96 -516.179238 2 1 -0.0474 iter: 36 04:29:19 -6.14 -3.97 -516.179604 2 1 +0.0089 iter: 37 04:30:19 -6.18 -3.94 -516.179595 2 1 -0.0746 iter: 38 04:31:19 -6.15 -3.97 -516.179911 2 1 +0.0034 iter: 39 04:32:19 -6.09 -4.01 -516.180266 2 1 -0.1026 Converged after 39 iterations. Dipole moment: (-55.095968, -33.619103, -0.181484) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.060137) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000128) 1 O ( 0.000000, 0.000000, -0.000370) 2 O ( 0.000000, 0.000000, -0.000015) 3 O ( 0.000000, 0.000000, -0.000016) 4 O ( 0.000000, 0.000000, -0.000096) 5 O ( 0.000000, 0.000000, 0.000038) 6 O ( 0.000000, 0.000000, -0.000017) 7 O ( 0.000000, 0.000000, -0.000016) 8 O ( 0.000000, 0.000000, -0.000703) 9 O ( 0.000000, 0.000000, -0.000222) 10 O ( 0.000000, 0.000000, -0.000087) 11 O ( 0.000000, 0.000000, -0.000088) 12 O ( 0.000000, 0.000000, -0.000106) 13 O ( 0.000000, 0.000000, -0.000032) 14 O ( 0.000000, 0.000000, -0.000287) 15 O ( 0.000000, 0.000000, 0.000174) 16 O ( 0.000000, 0.000000, -0.000018) 17 O ( 0.000000, 0.000000, -0.000017) 18 O ( 0.000000, 0.000000, -0.000256) 19 O ( 0.000000, 0.000000, -0.000115) 20 O ( 0.000000, 0.000000, -0.000049) 21 O ( 0.000000, 0.000000, -0.000049) 22 O ( 0.000000, 0.000000, -0.000236) 23 O ( 0.000000, 0.000000, -0.000012) 24 O ( 0.000000, 0.000000, -0.000012) 25 O ( 0.000000, 0.000000, -0.000013) 26 O ( 0.000000, 0.000000, -0.000531) 27 O ( 0.000000, 0.000000, -0.000530) 28 O ( 0.000000, 0.000000, 0.000091) 29 O ( 0.000000, 0.000000, -0.001457) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, 0.000145) 33 O ( 0.000000, 0.000000, 0.000021) 34 O ( 0.000000, 0.000000, -0.000081) 35 O ( 0.000000, 0.000000, -0.000080) 36 O ( 0.000000, 0.000000, -0.000377) 37 O ( 0.000000, 0.000000, -0.000688) 38 O ( 0.000000, 0.000000, -0.000079) 39 O ( 0.000000, 0.000000, -0.000082) 40 O ( 0.000000, 0.000000, 0.003165) 41 O ( 0.000000, 0.000000, -0.000684) 42 O ( 0.000000, 0.000000, -0.000695) 43 O ( 0.000000, 0.000000, -0.003448) 44 O ( 0.000000, 0.000000, -0.007591) 45 O ( 0.000000, 0.000000, 0.006314) 46 Ru ( 0.000000, 0.000000, 0.001427) 47 Ru ( 0.000000, 0.000000, -0.061480) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, -0.000861) 50 Ru ( 0.000000, 0.000000, -0.001078) 51 Ru ( 0.000000, 0.000000, -0.001737) 52 Ru ( 0.000000, 0.000000, -0.000556) 53 Ru ( 0.000000, 0.000000, -0.004349) 54 Ru ( 0.000000, 0.000000, 0.002714) 55 Ru ( 0.000000, 0.000000, 0.007534) 56 Ru ( 0.000000, 0.000000, 0.000802) 57 Ru ( 0.000000, 0.000000, -0.000295) 58 Ru ( 0.000000, 0.000000, 0.000266) 59 Ru ( 0.000000, 0.000000, 0.000045) 60 Ru ( 0.000000, 0.000000, -0.001117) 61 Ru ( 0.000000, 0.000000, -0.003468) 62 Ru ( 0.000000, 0.000000, 0.035101) 63 Ru ( 0.000000, 0.000000, -0.001816) 64 Ru ( 0.000000, 0.000000, 0.000140) 65 Ru ( 0.000000, 0.000000, -0.000670) 66 Ru ( 0.000000, 0.000000, 0.000176) 67 Ru ( 0.000000, 0.000000, 0.007558) 68 O ( 0.000000, 0.000000, 0.000141) 69 O ( 0.000000, 0.000000, 0.000298) 70 Ni ( 0.000000, 0.000000, -0.018396) 71 Ni ( 0.000000, 0.000000, -0.005924) 72 O ( 0.000000, 0.000000, -0.000031) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.644840 Potential: -542.997037 External: +0.000000 XC: -381.939560 Entropy (-ST): -0.441033 Local: +23.332007 -------------------------- Free energy: -516.400782 Extrapolated: -516.180266 Dipole-layer corrected work functions: 5.698804, 6.249410 eV Spin contamination: 0.082837 electrons Fermi level: -5.97411 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04507 0.26840 -6.04613 0.26951 0 338 -5.95459 0.13455 -5.95699 0.13841 0 339 -5.92347 0.08881 -5.92873 0.09583 0 340 -5.91902 0.08314 -5.92306 0.08828 1 337 -6.04930 0.27272 -6.05162 0.27499 1 338 -5.98411 0.18328 -5.99214 0.19639 1 339 -5.96245 0.14733 -5.96593 0.15306 1 340 -5.93096 0.09891 -5.94230 0.11537 No gap Forces in eV/Ang: 0 O -0.00006 0.01829 -0.29885 1 O 0.00010 0.03216 0.57555 2 O -0.45190 -0.00360 -0.69217 3 O 0.45143 -0.00338 -0.69121 4 O -0.00341 -0.01990 0.16415 5 O -0.00030 0.00740 0.14424 6 O 0.02324 0.01044 -0.04051 7 O -0.02363 0.00897 -0.04232 8 O -0.01336 0.10931 0.25062 9 O -0.01771 0.00948 -0.03459 10 O -0.00742 -0.11105 -0.05259 11 O 0.03067 -0.12752 -0.06172 12 O 0.00927 0.56869 0.07673 13 O -0.21681 0.16347 0.16670 14 O 0.00008 -0.00107 -0.35414 15 O -0.00123 -0.03833 0.54285 16 O -0.43875 -0.00505 -0.69145 17 O 0.43862 -0.00443 -0.69150 18 O -0.01594 0.08844 0.09756 19 O 0.00076 -0.04757 0.58197 20 O -0.01059 0.01359 -0.03477 21 O 0.01019 0.01269 -0.03651 22 O 0.02361 0.20393 0.08328 23 O -0.02734 -0.00449 -0.26827 24 O 0.00896 0.08613 0.00102 25 O -0.03787 0.06851 -0.00302 26 O -0.18586 -0.06597 0.17792 27 O -0.02699 0.01497 0.12780 28 O -0.00126 -0.03248 -0.34685 29 O 0.00117 -0.00343 0.65739 30 O -0.44448 0.00597 -0.68301 31 O 0.44481 0.00565 -0.68270 32 O 0.00308 -0.04074 -0.17551 33 O 0.01168 0.07180 0.34078 34 O -0.01171 -0.00197 -0.01585 35 O 0.01027 -0.00020 -0.01944 36 O 0.01825 0.01850 -0.40578 37 O -0.01117 0.08792 -0.00903 38 O 0.05477 -0.14305 0.09020 39 O 0.01476 -0.05593 0.08778 40 O 0.00312 0.12525 -0.15573 41 O -0.11278 0.14935 0.02636 42 O 0.06682 0.17036 0.05306 43 O -0.00070 0.02812 1.40858 44 O -0.00045 -0.01963 1.41458 45 O 0.00104 -0.01144 1.33165 46 Ru 0.00041 -0.00015 1.66866 47 Ru 0.00114 -0.00372 -2.40133 48 Ru 0.00003 0.02071 0.32357 49 Ru -0.00042 0.05682 -0.33834 50 Ru -0.07126 0.84463 -0.01922 51 Ru 0.04017 0.06803 -0.03614 52 Ru 0.17839 -0.42763 -1.36584 53 Ru -0.12687 -0.72880 -0.54344 54 Ru 0.00058 0.00015 1.70407 55 Ru -0.00104 0.10944 -2.35433 56 Ru 0.00648 -0.00351 0.34189 57 Ru -0.00280 0.00648 -0.39541 58 Ru -0.04853 -0.27498 0.14354 59 Ru 0.10732 -0.29889 0.12107 60 Ru 0.23641 0.59390 -3.75490 61 Ru -0.00000 0.00601 1.68333 62 Ru -0.00158 -0.10221 -2.35613 63 Ru -0.00098 0.00967 0.39521 64 Ru -0.00203 -0.03286 -0.42391 65 Ru -0.11918 -0.26141 -0.12528 66 Ru 0.04312 0.01063 -0.24019 67 Ru -0.02775 -0.41818 0.29705 68 O -0.01611 -0.38398 3.58970 69 O -0.01816 0.05391 1.37291 70 Ni 0.09043 -0.08027 -0.11042 71 Ni -0.00728 0.02573 -0.04210 72 O 0.16369 0.20464 0.17347 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196340 0.015217 20.175175 ( 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 -0.004225 -0.034195 23.344588 ( 0.0000, 0.0000, 0.0000) 9 O 3.197106 -0.004373 22.760232 ( 0.0000, 0.0000, 0.0000) 10 O 1.244864 1.576861 21.428490 ( 0.0000, 0.0000, 0.0000) 11 O 5.147631 1.576969 21.426963 ( 0.0000, 0.0000, 0.0000) 12 O -0.003466 -0.095085 25.710403 ( 0.0000, 0.0000, 0.0000) 13 O 4.442517 1.537930 24.736953 ( 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 3.196049 3.121563 20.176308 ( 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 -0.006211 3.045927 23.441306 ( 0.0000, 0.0000, 0.0000) 23 O 3.196637 3.105028 22.780901 ( 0.0000, 0.0000, 0.0000) 24 O 1.235441 4.673011 21.440147 ( 0.0000, 0.0000, 0.0000) 25 O 5.156509 4.673164 21.437101 ( 0.0000, 0.0000, 0.0000) 26 O 4.429256 4.677047 24.734526 ( 0.0000, 0.0000, 0.0000) 27 O 1.956151 4.679925 24.725888 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195722 6.220265 20.181458 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007069 6.355923 23.276990 ( 0.0000, 0.0000, 0.0000) 37 O 3.196511 6.224015 22.573534 ( 0.0000, 0.0000, 0.0000) 38 O 1.247157 7.808993 21.380139 ( 0.0000, 0.0000, 0.0000) 39 O 5.144607 7.809022 21.377065 ( 0.0000, 0.0000, 0.0000) 40 O -0.002379 6.185045 25.844422 ( 0.0000, 0.0000, 0.0000) 41 O 4.403441 7.707415 24.723991 ( 0.0000, 0.0000, 0.0000) 42 O 1.984016 7.707548 24.711212 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001456 0.032257 21.397951 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196112 1.565044 21.492040 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192090 -0.052169 24.936716 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004995 1.458079 24.598442 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001834 3.130962 21.451046 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195667 4.638778 21.465769 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191481 3.198905 24.922045 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001885 6.246764 21.408065 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196049 7.810619 21.460353 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004690 7.615310 24.709777 ( 0.0000, 0.0000, 0.0000) 68 O 3.177888 3.028687 26.607502 ( 0.0000, 0.0000, 0.0000) 69 O 3.188744 -0.001377 26.629234 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194147 6.195852 24.554027 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004418 4.616721 24.606244 ( 0.0000, 0.0000, 1.1000) 72 O 1.943354 1.535103 24.729506 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:34:58 -1.25 +inf -528.223514 35 1 -0.1276 iter: 2 04:35:58 -1.19 -1.58 -645.287023 36 1 -0.0299 iter: 3 04:36:59 -1.43 -1.17 -517.731011 37 1 -0.1028 iter: 4 04:37:59 -2.09 -2.08 -516.674828 3 1 -0.1928 iter: 5 04:38:59 -2.69 -2.45 -516.559051 2 1 -0.2204 iter: 6 04:39:59 -2.97 -2.59 -516.477625 3 1 -0.3285 iter: 7 04:41:00 -3.02 -2.71 -516.636042 3 1 -0.0377 iter: 8 04:42:00 -3.80 -2.39 -516.435813 2 1 -0.0906 iter: 9 04:43:01 -4.16 -2.86 -516.427951 2 1 -0.0771 iter: 10 04:44:01 -4.41 -2.91 -516.424740 2 1 -0.2337 iter: 11 04:45:01 -4.40 -2.94 -516.444935 3 1 -0.0721 iter: 12 04:46:02 -4.36 -2.73 -516.423960 2 1 -0.3287 iter: 13 04:47:02 -4.41 -2.96 -516.417160 2 1 -0.2972 iter: 14 04:48:03 -4.27 -3.11 -516.415013 2 1 -0.5345 iter: 15 04:49:03 -4.17 -3.17 -516.416555 2 1 -0.4522 iter: 16 04:50:04 -4.47 -3.19 -516.421294 2 1 -0.7245 iter: 17 04:51:05 -4.44 -3.18 -516.423052 2 1 -0.6517 iter: 18 04:52:05 -4.45 -3.28 -516.427125 2 1 -0.9925 iter: 19 04:53:06 -4.42 -3.37 -516.433340 2 1 -0.7464 iter: 20 04:54:07 -4.61 -3.40 -516.447568 2 1 -1.0255 iter: 21 04:55:07 -4.90 -3.35 -516.445464 2 1 -0.8476 iter: 22 04:56:08 -4.73 -3.39 -516.467357 2 1 -1.2737 iter: 23 04:57:08 -4.54 -3.28 -516.451077 2 1 -0.6654 iter: 24 04:58:08 -4.69 -3.31 -516.474903 2 1 -0.9712 iter: 25 04:59:08 -3.89 -3.29 -516.470056 3 1 +0.2252 iter: 26 05:00:08 -4.46 -2.80 -516.427136 3 1 +0.2010 iter: 27 05:01:08 -4.74 -3.42 -516.421542 2 1 +0.3188 iter: 28 05:02:09 -4.78 -3.44 -516.423781 2 1 +0.6139 iter: 29 05:03:09 -4.58 -3.48 -516.432637 2 1 -0.0501 iter: 30 05:04:09 -4.96 -3.42 -516.434342 3 1 +0.1883 iter: 31 05:05:10 -4.73 -3.49 -516.444369 2 1 -0.3018 iter: 32 05:06:10 -4.37 -3.37 -516.443605 3 1 +0.4979 iter: 33 05:07:11 -4.64 -3.28 -516.455387 2 1 +0.3660 iter: 34 05:08:11 -4.41 -3.19 -516.440795 3 1 +0.9411 iter: 35 05:09:11 -4.73 -3.39 -516.448087 3 1 +0.9722 iter: 36 05:10:11 -4.79 -3.37 -516.459753 3 1 +1.1768 iter: 37 05:11:12 -4.48 -3.16 -516.448059 3 1 +0.3379 iter: 38 05:12:12 -4.69 -3.25 -516.451659 3 1 +0.6233 iter: 39 05:13:12 -4.00 -3.36 -516.480620 3 1 +1.3491 iter: 40 05:14:12 -4.72 -3.15 -516.483881 2 1 +1.3087 iter: 41 05:15:12 -4.56 -3.12 -516.499316 2 1 +1.6006 iter: 42 05:16:12 -4.43 -3.06 -516.494225 3 1 +1.4878 iter: 43 05:17:12 -4.15 -3.10 -516.574786 3 1 +1.4590 iter: 44 05:18:12 -4.30 -2.65 -516.505929 3 1 +1.6160 iter: 45 05:19:12 -4.51 -3.13 -516.518188 2 1 +1.6953 iter: 46 05:20:12 -4.25 -3.18 -516.543799 2 1 +1.8062 iter: 47 05:21:12 -4.24 -3.21 -516.561984 3 1 +1.8334 iter: 48 05:22:12 -4.96 -3.08 -516.558704 2 1 +1.8354 iter: 49 05:23:12 -4.70 -3.18 -516.568134 2 1 +1.7776 iter: 50 05:24:12 -4.91 -3.15 -516.567699 2 1 +1.8005 iter: 51 05:25:12 -4.85 -3.13 -516.572394 3 1 +1.7885 iter: 52 05:26:12 -4.89 -3.17 -516.576168 2 1 +1.7420 iter: 53 05:27:12 -5.08 -3.17 -516.583938 2 1 +1.6806 iter: 54 05:28:13 -4.78 -3.11 -516.583200 3 1 +1.7824 iter: 55 05:29:13 -4.68 -2.97 -516.573243 3 1 +1.7187 iter: 56 05:30:13 -4.46 -3.23 -516.569148 2 1 +1.7005 iter: 57 05:31:13 -4.51 -3.32 -516.568612 2 1 +1.6482 iter: 58 05:32:13 -5.09 -3.35 -516.567827 2 1 +1.6411 iter: 59 05:33:13 -5.22 -3.37 -516.568540 3 1 +1.5779 iter: 60 05:34:14 -5.50 -3.32 -516.566005 2 1 +1.6053 iter: 61 05:35:13 -5.31 -3.44 -516.564440 2 1 +1.5926 iter: 62 05:36:13 -4.91 -3.55 -516.564777 2 1 +1.5147 iter: 63 05:37:14 -5.32 -3.64 -516.566196 3 1 +1.5237 iter: 64 05:38:14 -5.26 -3.43 -516.565816 2 1 +1.4487 iter: 65 05:39:14 -5.42 -3.69 -516.567533 2 1 +1.3738 iter: 66 05:40:14 -5.02 -3.69 -516.562679 2 1 +1.6563 iter: 67 05:41:14 -5.59 -3.68 -516.562917 2 1 +1.6501 iter: 68 05:42:14 -5.93 -3.74 -516.563176 2 1 +1.6465 iter: 69 05:43:14 -5.62 -3.75 -516.563577 2 1 +1.6234 iter: 70 05:44:15 -5.87 -3.76 -516.563010 2 1 +1.6253 iter: 71 05:45:14 -6.28 -3.81 -516.563613 2 1 +1.5803 iter: 72 05:46:14 -6.35 -3.78 -516.563015 2 1 +1.6363 iter: 73 05:47:14 -6.11 -3.78 -516.563167 2 1 +1.6473 iter: 74 05:48:14 -5.88 -3.76 -516.563884 2 1 +1.6297 iter: 75 05:49:14 -5.32 -3.70 -516.562572 2 1 +1.6705 iter: 76 05:50:15 -5.24 -3.59 -516.563778 2 1 +1.6162 iter: 77 05:51:15 -5.88 -3.74 -516.564180 2 1 +1.5962 iter: 78 05:52:15 -5.75 -3.69 -516.564890 2 1 +1.5988 iter: 79 05:53:15 -5.44 -3.68 -516.564615 2 1 +1.5401 iter: 80 05:54:15 -5.37 -3.60 -516.565353 2 1 +1.5232 iter: 81 05:55:15 -5.42 -3.67 -516.570282 2 1 +1.4468 iter: 82 05:56:15 -5.55 -3.34 -516.566484 2 1 +1.4838 iter: 83 05:57:15 -5.45 -3.64 -516.568966 2 1 +1.4120 iter: 84 05:58:15 -5.03 -3.49 -516.563769 2 1 +1.5981 iter: 85 05:59:16 -5.31 -3.71 -516.563437 2 1 +1.6342 iter: 86 06:00:16 -5.39 -3.72 -516.562862 2 1 +1.6777 iter: 87 06:01:17 -6.03 -3.66 -516.563544 2 1 +1.6268 iter: 88 06:02:17 -6.08 -3.69 -516.563256 2 1 +1.6677 iter: 89 06:03:18 -5.85 -3.66 -516.563853 2 1 +1.7016 iter: 90 06:04:18 -6.05 -3.63 -516.564940 2 1 +1.6925 iter: 91 06:05:18 -5.79 -3.52 -516.563593 2 1 +1.6783 iter: 92 06:06:18 -5.84 -3.67 -516.563436 2 1 +1.6531 iter: 93 06:07:18 -6.10 -3.69 -516.563571 2 1 +1.6415 iter: 94 06:08:19 -5.72 -3.71 -516.564038 2 1 +1.5922 iter: 95 06:09:19 -5.92 -3.69 -516.564933 2 1 +1.5628 iter: 96 06:10:19 -5.71 -3.54 -516.564043 2 1 +1.5654 iter: 97 06:11:19 -5.74 -3.76 -516.564274 2 1 +1.5286 iter: 98 06:12:20 -5.97 -3.79 -516.563707 2 1 +1.5719 iter: 99 06:13:20 -6.06 -3.90 -516.564518 2 1 +1.5009 iter: 100 06:14:20 -5.71 -3.92 -516.563307 2 1 +1.6527 iter: 101 06:15:20 -5.98 -3.86 -516.563449 2 1 +1.6542 iter: 102 06:16:20 -6.23 -3.90 -516.564158 2 1 +1.6455 iter: 103 06:17:21 -6.25 -3.65 -516.563549 2 1 +1.6244 iter: 104 06:18:20 -6.43 -3.97 -516.563631 2 1 +1.6039 iter: 105 06:19:21 -6.61 -4.00 -516.563836 2 1 +1.5950 iter: 106 06:20:21 -5.90 -4.04 -516.562916 2 1 +1.6110 iter: 107 06:21:21 -6.03 -3.95 -516.563115 2 1 +1.5757 iter: 108 06:22:22 -6.03 -3.95 -516.563068 2 1 +1.6345 iter: 109 06:23:22 -6.10 -4.03 -516.563652 2 1 +1.6033 Converged after 109 iterations. Dipole moment: (-54.509897, -37.388521, -0.248717) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.641376) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002735) 1 O ( 0.000000, 0.000000, 0.013505) 2 O ( 0.000000, 0.000000, -0.001759) 3 O ( 0.000000, 0.000000, -0.001784) 4 O ( 0.000000, 0.000000, -0.018735) 5 O ( 0.000000, 0.000000, -0.001081) 6 O ( 0.000000, 0.000000, 0.001769) 7 O ( 0.000000, 0.000000, 0.001746) 8 O ( 0.000000, 0.000000, 0.005999) 9 O ( 0.000000, 0.000000, -0.011308) 10 O ( 0.000000, 0.000000, 0.001190) 11 O ( 0.000000, 0.000000, 0.001147) 12 O ( 0.000000, 0.000000, -0.019039) 13 O ( 0.000000, 0.000000, 0.007436) 14 O ( 0.000000, 0.000000, -0.002954) 15 O ( 0.000000, 0.000000, 0.014192) 16 O ( 0.000000, 0.000000, -0.012575) 17 O ( 0.000000, 0.000000, -0.012593) 18 O ( 0.000000, 0.000000, -0.019321) 19 O ( 0.000000, 0.000000, -0.001665) 20 O ( 0.000000, 0.000000, -0.000694) 21 O ( 0.000000, 0.000000, -0.000698) 22 O ( 0.000000, 0.000000, -0.002358) 23 O ( 0.000000, 0.000000, -0.007206) 24 O ( 0.000000, 0.000000, -0.001307) 25 O ( 0.000000, 0.000000, -0.001359) 26 O ( 0.000000, 0.000000, 0.031235) 27 O ( 0.000000, 0.000000, 0.031607) 28 O ( 0.000000, 0.000000, -0.003263) 29 O ( 0.000000, 0.000000, 0.012904) 30 O ( 0.000000, 0.000000, -0.012159) 31 O ( 0.000000, 0.000000, -0.012173) 32 O ( 0.000000, 0.000000, -0.010916) 33 O ( 0.000000, 0.000000, -0.000333) 34 O ( 0.000000, 0.000000, -0.001259) 35 O ( 0.000000, 0.000000, -0.001252) 36 O ( 0.000000, 0.000000, 0.031511) 37 O ( 0.000000, 0.000000, 0.033307) 38 O ( 0.000000, 0.000000, 0.000672) 39 O ( 0.000000, 0.000000, 0.000629) 40 O ( 0.000000, 0.000000, 0.015418) 41 O ( 0.000000, 0.000000, 0.025550) 42 O ( 0.000000, 0.000000, 0.025503) 43 O ( 0.000000, 0.000000, 0.024058) 44 O ( 0.000000, 0.000000, 0.020392) 45 O ( 0.000000, 0.000000, 0.158015) 46 Ru ( 0.000000, 0.000000, 0.011719) 47 Ru ( 0.000000, 0.000000, -0.478762) 48 Ru ( 0.000000, 0.000000, -0.012912) 49 Ru ( 0.000000, 0.000000, 0.013918) 50 Ru ( 0.000000, 0.000000, 0.031606) 51 Ru ( 0.000000, 0.000000, -0.178499) 52 Ru ( 0.000000, 0.000000, -0.004281) 53 Ru ( 0.000000, 0.000000, 0.103513) 54 Ru ( 0.000000, 0.000000, -0.010726) 55 Ru ( 0.000000, 0.000000, 0.654576) 56 Ru ( 0.000000, 0.000000, -0.012018) 57 Ru ( 0.000000, 0.000000, 0.017939) 58 Ru ( 0.000000, 0.000000, -0.017463) 59 Ru ( 0.000000, 0.000000, -0.151836) 60 Ru ( 0.000000, 0.000000, -0.044117) 61 Ru ( 0.000000, 0.000000, -0.362462) 62 Ru ( 0.000000, 0.000000, 0.670276) 63 Ru ( 0.000000, 0.000000, -0.090816) 64 Ru ( 0.000000, 0.000000, 0.015033) 65 Ru ( 0.000000, 0.000000, 0.016713) 66 Ru ( 0.000000, 0.000000, -0.122665) 67 Ru ( 0.000000, 0.000000, -0.132244) 68 O ( 0.000000, 0.000000, -0.048191) 69 O ( 0.000000, 0.000000, -0.015616) 70 Ni ( 0.000000, 0.000000, 0.942122) 71 Ni ( 0.000000, 0.000000, 0.438824) 72 O ( 0.000000, 0.000000, 0.007658) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.545101 Potential: -539.309239 External: +0.000000 XC: -382.051268 Entropy (-ST): -0.398089 Local: +23.450798 -------------------------- Free energy: -516.762697 Extrapolated: -516.563652 Dipole-layer corrected work functions: 5.660042, 6.414628 eV Spin contamination: 2.173309 electrons Fermi level: -6.03734 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14312 0.29747 -6.03478 0.16241 0 338 -6.05722 0.19938 -6.01670 0.13276 0 339 -6.02224 0.14169 -5.98983 0.09295 0 340 -6.01159 0.12468 -5.98799 0.09051 1 337 -6.15387 0.30379 -6.06498 0.21160 1 338 -6.11431 0.27446 -6.04742 0.18342 1 339 -6.02802 0.15118 -5.99570 0.10103 1 340 -6.02210 0.14146 -5.88705 0.01572 No gap Forces in eV/Ang: 0 O -0.00019 0.01201 -0.30499 1 O 0.00051 0.00131 0.52113 2 O -0.51450 -0.00331 -0.68815 3 O 0.51460 -0.00320 -0.68785 4 O -0.00008 0.06004 0.00456 5 O -0.00028 0.09165 0.12582 6 O 0.00080 0.00684 -0.06267 7 O -0.00183 0.00663 -0.06564 8 O 0.00019 -0.01281 0.05703 9 O 0.00146 0.01969 -0.02532 10 O 0.00715 -0.01374 0.00026 11 O -0.00231 -0.01592 0.00101 12 O 0.00746 0.00046 -0.03360 13 O 0.04078 -0.01516 -0.02524 14 O -0.00014 -0.00038 -0.35684 15 O 0.00072 -0.00361 0.48152 16 O -0.46833 0.01131 -0.68739 17 O 0.46841 0.01135 -0.68731 18 O -0.00055 -0.05157 -0.01221 19 O -0.00017 -0.07682 0.60071 20 O -0.00979 0.01131 -0.05586 21 O 0.00867 0.01104 -0.05921 22 O 0.00833 0.00729 -0.03393 23 O -0.00154 -0.02395 -0.01222 24 O 0.00174 -0.00627 -0.00173 25 O -0.00193 -0.00853 0.00022 26 O 0.10445 -0.18001 0.01374 27 O -0.10007 -0.18475 0.01527 28 O -0.00017 -0.02408 -0.31100 29 O 0.00084 -0.00094 0.61888 30 O -0.47264 -0.00844 -0.67716 31 O 0.47255 -0.00839 -0.67688 32 O -0.00043 -0.00951 0.00174 33 O 0.00183 0.03790 0.29483 34 O -0.02270 -0.00060 -0.02615 35 O 0.02155 -0.00003 -0.02917 36 O 0.00227 -0.06518 0.02456 37 O -0.00014 0.01704 0.08862 38 O 0.00684 -0.01589 0.00736 39 O -0.00233 -0.01368 0.00798 40 O 0.00313 -0.01439 0.00781 41 O 0.10099 0.17005 0.00460 42 O -0.10843 0.17232 0.00673 43 O -0.00003 -0.04045 1.42630 44 O 0.00017 0.04448 1.42511 45 O 0.00003 -0.01007 1.40607 46 Ru 0.00018 -0.00726 1.67233 47 Ru -0.00051 -0.00084 -2.32508 48 Ru -0.00182 0.03716 0.42335 49 Ru 0.00142 0.07971 -0.30384 50 Ru -0.00403 0.03674 -0.02899 51 Ru 0.00190 -0.00362 -0.00004 52 Ru 0.01093 -0.03284 0.08479 53 Ru 0.00108 -0.10188 0.01251 54 Ru 0.00011 0.00259 1.70910 55 Ru -0.00065 -0.02739 -2.44611 56 Ru -0.00244 0.03265 0.43396 57 Ru 0.00109 -0.03672 -0.37958 58 Ru -0.00269 0.02516 -0.00822 59 Ru 0.00405 0.01874 -0.07653 60 Ru 0.00038 0.03317 0.08472 61 Ru -0.00004 0.00762 1.63993 62 Ru -0.00030 0.02799 -2.46701 63 Ru -0.00324 -0.02319 0.45995 64 Ru 0.00086 -0.01927 -0.43477 65 Ru -0.00325 0.02029 -0.04667 66 Ru 0.00148 -0.02346 -0.10952 67 Ru 0.00512 0.19458 0.07446 68 O -0.00032 -0.01959 -0.02800 69 O 0.00346 -0.00236 -0.02349 70 Ni 0.00508 -0.01095 -0.16770 71 Ni -0.00317 0.00416 -0.00824 72 O -0.04596 -0.01476 -0.02842 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ru 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 3.196335 0.016156 20.175299 ( 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 -0.004189 -0.034180 23.345160 ( 0.0000, 0.0000, 0.0000) 9 O 3.197102 -0.004039 22.759621 ( 0.0000, 0.0000, 0.0000) 10 O 1.244773 1.576722 21.428553 ( 0.0000, 0.0000, 0.0000) 11 O 5.147717 1.576817 21.426981 ( 0.0000, 0.0000, 0.0000) 12 O -0.003277 -0.095336 25.710130 ( 0.0000, 0.0000, 0.0000) 13 O 4.442481 1.537700 24.736677 ( 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 3.196013 3.120570 20.176293 ( 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 -0.006056 3.046188 23.440849 ( 0.0000, 0.0000, 0.0000) 23 O 3.196585 3.104448 22.780124 ( 0.0000, 0.0000, 0.0000) 24 O 1.235539 4.672724 21.439882 ( 0.0000, 0.0000, 0.0000) 25 O 5.156376 4.672881 21.436901 ( 0.0000, 0.0000, 0.0000) 26 O 4.429923 4.675165 24.734321 ( 0.0000, 0.0000, 0.0000) 27 O 1.955160 4.677909 24.725580 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195670 6.220069 20.181463 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006884 6.354450 23.276316 ( 0.0000, 0.0000, 0.0000) 37 O 3.196499 6.224108 22.575297 ( 0.0000, 0.0000, 0.0000) 38 O 1.246953 7.808649 21.380173 ( 0.0000, 0.0000, 0.0000) 39 O 5.144814 7.808643 21.377014 ( 0.0000, 0.0000, 0.0000) 40 O -0.002328 6.185231 25.844657 ( 0.0000, 0.0000, 0.0000) 41 O 4.405321 7.709024 24.723628 ( 0.0000, 0.0000, 0.0000) 42 O 1.981833 7.709313 24.710954 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001628 0.032805 21.397481 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196106 1.564840 21.492002 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192348 -0.052269 24.936056 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004928 1.456761 24.598749 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001869 3.131299 21.451189 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195746 4.638758 21.464457 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191416 3.198999 24.922276 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001825 6.247046 21.408008 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196037 7.810717 21.459094 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004401 7.616941 24.710526 ( 0.0000, 0.0000, 0.0000) 68 O 3.177851 3.028511 26.607817 ( 0.0000, 0.0000, 0.0000) 69 O 3.188791 -0.001247 26.629344 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194297 6.195559 24.552009 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004491 4.616362 24.606430 ( 0.0000, 0.0000, 1.1000) 72 O 1.943328 1.534636 24.729299 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:26:01 -3.63 +inf -516.611041 3 1 +1.3654 iter: 2 06:27:01 -4.09 -2.88 -516.638982 3 1 +1.3374 iter: 3 06:28:01 -4.15 -2.76 -516.603922 3 1 +1.2035 iter: 4 06:29:01 -4.32 -2.88 -516.577158 3 1 +1.1092 iter: 5 06:30:01 -4.51 -3.43 -516.584188 2 1 +0.9337 iter: 6 06:31:01 -4.28 -3.40 -516.614829 2 1 +0.5845 iter: 7 06:32:01 -4.99 -3.21 -516.601542 2 1 +0.6594 iter: 8 06:33:01 -4.76 -3.36 -516.598779 2 1 +0.5897 iter: 9 06:34:01 -4.46 -3.37 -516.594912 2 1 +0.5615 iter: 10 06:35:01 -4.65 -3.26 -516.619876 3 1 +0.5952 iter: 11 06:36:01 -4.65 -2.86 -516.590120 2 1 +0.5960 iter: 12 06:37:01 -4.85 -3.41 -516.588536 2 1 +0.6209 iter: 13 06:38:01 -4.95 -3.51 -516.587749 2 1 +0.5918 iter: 14 06:39:01 -5.20 -3.45 -516.589434 2 1 +0.5890 iter: 15 06:40:01 -5.47 -3.36 -516.587520 2 1 +0.5915 iter: 16 06:41:01 -5.39 -3.64 -516.587870 2 1 +0.5799 iter: 17 06:42:01 -5.65 -3.72 -516.587702 2 1 +0.5895 iter: 18 06:43:01 -5.28 -3.62 -516.588399 2 1 +0.5757 iter: 19 06:44:01 -5.33 -3.79 -516.586532 2 1 +0.5974 iter: 20 06:45:01 -4.20 -3.86 -516.583583 2 1 +0.7428 iter: 21 06:46:01 -5.09 -3.73 -516.583641 2 1 +0.7653 iter: 22 06:47:01 -5.36 -3.55 -516.582625 2 1 +0.7893 iter: 23 06:48:01 -5.65 -3.79 -516.581736 2 1 +0.8199 iter: 24 06:49:01 -5.91 -3.87 -516.581159 2 1 +0.8379 iter: 25 06:50:01 -6.10 -3.94 -516.581425 2 1 +0.8122 iter: 26 06:51:01 -5.51 -3.86 -516.579747 2 1 +0.9456 iter: 27 06:52:01 -5.59 -3.76 -516.580704 2 1 +0.8442 iter: 28 06:53:01 -5.53 -3.93 -516.581418 2 1 +0.7963 iter: 29 06:54:01 -5.84 -3.95 -516.580272 2 1 +0.8797 iter: 30 06:55:01 -5.95 -4.05 -516.580931 2 1 +0.8264 iter: 31 06:56:01 -6.00 -4.06 -516.580716 2 1 +0.8470 Converged after 31 iterations. Dipole moment: (-54.551206, -37.534824, -0.248927) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.780559) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004091) 1 O ( 0.000000, 0.000000, 0.004881) 2 O ( 0.000000, 0.000000, -0.000951) 3 O ( 0.000000, 0.000000, -0.000979) 4 O ( 0.000000, 0.000000, -0.019464) 5 O ( 0.000000, 0.000000, -0.000707) 6 O ( 0.000000, 0.000000, 0.001685) 7 O ( 0.000000, 0.000000, 0.001679) 8 O ( 0.000000, 0.000000, 0.005831) 9 O ( 0.000000, 0.000000, -0.011498) 10 O ( 0.000000, 0.000000, 0.000647) 11 O ( 0.000000, 0.000000, 0.000597) 12 O ( 0.000000, 0.000000, -0.016660) 13 O ( 0.000000, 0.000000, 0.007406) 14 O ( 0.000000, 0.000000, -0.003797) 15 O ( 0.000000, 0.000000, 0.006015) 16 O ( 0.000000, 0.000000, -0.010782) 17 O ( 0.000000, 0.000000, -0.010798) 18 O ( 0.000000, 0.000000, -0.019629) 19 O ( 0.000000, 0.000000, -0.000858) 20 O ( 0.000000, 0.000000, -0.001162) 21 O ( 0.000000, 0.000000, -0.001156) 22 O ( 0.000000, 0.000000, -0.002471) 23 O ( 0.000000, 0.000000, -0.008201) 24 O ( 0.000000, 0.000000, -0.001483) 25 O ( 0.000000, 0.000000, -0.001538) 26 O ( 0.000000, 0.000000, 0.031448) 27 O ( 0.000000, 0.000000, 0.031756) 28 O ( 0.000000, 0.000000, -0.003867) 29 O ( 0.000000, 0.000000, -0.002601) 30 O ( 0.000000, 0.000000, -0.010907) 31 O ( 0.000000, 0.000000, -0.010922) 32 O ( 0.000000, 0.000000, -0.008560) 33 O ( 0.000000, 0.000000, -0.000027) 34 O ( 0.000000, 0.000000, -0.001552) 35 O ( 0.000000, 0.000000, -0.001536) 36 O ( 0.000000, 0.000000, 0.027028) 37 O ( 0.000000, 0.000000, 0.029543) 38 O ( 0.000000, 0.000000, 0.000360) 39 O ( 0.000000, 0.000000, 0.000317) 40 O ( 0.000000, 0.000000, 0.018270) 41 O ( 0.000000, 0.000000, 0.025787) 42 O ( 0.000000, 0.000000, 0.025693) 43 O ( 0.000000, 0.000000, -0.049565) 44 O ( 0.000000, 0.000000, -0.042656) 45 O ( 0.000000, 0.000000, 0.145207) 46 Ru ( 0.000000, 0.000000, 0.041781) 47 Ru ( 0.000000, 0.000000, -0.869241) 48 Ru ( 0.000000, 0.000000, 0.001431) 49 Ru ( 0.000000, 0.000000, 0.011495) 50 Ru ( 0.000000, 0.000000, 0.024190) 51 Ru ( 0.000000, 0.000000, -0.181369) 52 Ru ( 0.000000, 0.000000, -0.003180) 53 Ru ( 0.000000, 0.000000, 0.106150) 54 Ru ( 0.000000, 0.000000, 0.021115) 55 Ru ( 0.000000, 0.000000, 0.589789) 56 Ru ( 0.000000, 0.000000, 0.001249) 57 Ru ( 0.000000, 0.000000, 0.003475) 58 Ru ( 0.000000, 0.000000, -0.019864) 59 Ru ( 0.000000, 0.000000, -0.166594) 60 Ru ( 0.000000, 0.000000, -0.040828) 61 Ru ( 0.000000, 0.000000, -0.363064) 62 Ru ( 0.000000, 0.000000, 0.497188) 63 Ru ( 0.000000, 0.000000, -0.060810) 64 Ru ( 0.000000, 0.000000, 0.003441) 65 Ru ( 0.000000, 0.000000, 0.020921) 66 Ru ( 0.000000, 0.000000, -0.137341) 67 Ru ( 0.000000, 0.000000, -0.118124) 68 O ( 0.000000, 0.000000, -0.046655) 69 O ( 0.000000, 0.000000, -0.014086) 70 Ni ( 0.000000, 0.000000, 0.958013) 71 Ni ( 0.000000, 0.000000, 0.385503) 72 O ( 0.000000, 0.000000, 0.007620) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.793382 Potential: -539.513276 External: +0.000000 XC: -382.123872 Entropy (-ST): -0.376506 Local: +23.451302 -------------------------- Free energy: -516.768969 Extrapolated: -516.580716 Dipole-layer corrected work functions: 5.660150, 6.415373 eV Spin contamination: 2.709796 electrons Fermi level: -6.03776 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13832 0.29399 -6.08165 0.23546 0 338 -6.05165 0.18966 -6.03399 0.16039 0 339 -5.99754 0.10303 -5.99374 0.09769 0 340 -5.97230 0.07087 -5.98433 0.08522 1 337 -6.15049 0.30168 -6.11679 0.27643 1 338 -6.11161 0.27137 -6.06138 0.20532 1 339 -6.02037 0.13797 -6.00241 0.11008 1 340 -5.96813 0.06633 -5.89888 0.01952 No gap Forces in eV/Ang: 0 O -0.00017 0.01980 -0.30912 1 O 0.00053 -0.04009 0.57638 2 O -0.60061 -0.00102 -0.69118 3 O 0.60070 -0.00094 -0.69095 4 O 0.00046 0.01394 -0.01910 5 O -0.00058 0.09507 0.12375 6 O 0.01429 0.00637 -0.06116 7 O -0.01529 0.00615 -0.06420 8 O 0.00029 -0.01789 0.02784 9 O 0.00234 0.00625 -0.01769 10 O 0.00774 -0.00583 -0.00666 11 O -0.00569 -0.00631 -0.00518 12 O 0.00562 0.01078 0.00736 13 O 0.04891 -0.01548 -0.01966 14 O -0.00012 -0.00530 -0.36367 15 O 0.00076 0.04310 0.57504 16 O -0.45027 -0.00082 -0.69140 17 O 0.45035 -0.00078 -0.69130 18 O -0.00041 -0.01025 -0.03613 19 O -0.00045 -0.07540 0.59884 20 O -0.01542 0.00695 -0.06122 21 O 0.01427 0.00667 -0.06481 22 O 0.00559 -0.01186 -0.01021 23 O -0.00135 -0.01515 -0.00640 24 O 0.00377 0.00296 -0.00653 25 O -0.00217 0.00158 -0.00539 26 O 0.10101 -0.15037 0.01166 27 O -0.08765 -0.15145 0.01607 28 O -0.00020 -0.02687 -0.30139 29 O 0.00082 -0.00126 0.42472 30 O -0.43794 0.00088 -0.67938 31 O 0.43785 0.00092 -0.67913 32 O 0.00018 -0.00524 0.02128 33 O 0.00178 0.04335 0.29747 34 O -0.03045 0.00338 -0.03425 35 O 0.02930 0.00391 -0.03731 36 O 0.00067 -0.04682 0.07861 37 O 0.00123 0.01324 0.03490 38 O 0.01054 -0.00080 0.00088 39 O -0.00835 0.00091 0.00283 40 O 0.00244 -0.01969 -0.00036 41 O 0.04365 0.11984 0.01355 42 O -0.03259 0.12662 0.02583 43 O 0.00006 0.16508 1.38084 44 O 0.00013 -0.11861 1.36038 45 O 0.00007 -0.05607 1.51268 46 Ru 0.00019 -0.00853 1.68054 47 Ru -0.00050 0.01188 -2.59808 48 Ru -0.00185 0.06617 0.45524 49 Ru 0.00151 0.07943 -0.31355 50 Ru 0.00026 0.00847 -0.02008 51 Ru 0.00108 0.00036 -0.00216 52 Ru 0.00510 -0.02964 0.10469 53 Ru -0.00035 -0.02073 0.01215 54 Ru 0.00009 -0.00150 1.71931 55 Ru -0.00068 -0.07899 -2.33841 56 Ru -0.00258 0.00256 0.47890 57 Ru 0.00118 -0.02698 -0.38513 58 Ru -0.00141 0.01817 -0.00750 59 Ru 0.00227 -0.00042 -0.04738 60 Ru -0.00105 0.01632 0.07731 61 Ru -0.00005 0.01350 1.62174 62 Ru -0.00037 0.06616 -2.25953 63 Ru -0.00327 -0.02131 0.45633 64 Ru 0.00093 -0.03032 -0.44088 65 Ru -0.00467 -0.01076 -0.04141 66 Ru 0.00113 -0.01349 -0.07557 67 Ru -0.00009 0.09817 0.02064 68 O -0.00037 -0.01885 -0.04094 69 O 0.00466 -0.00156 -0.05403 70 Ni -0.00073 0.00495 -0.14838 71 Ni -0.00364 -0.03311 0.00094 72 O -0.04718 -0.01281 -0.02326 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O Ru O O O 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 3.196355 0.017160 20.174887 ( 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 -0.003998 -0.034502 23.346296 ( 0.0000, 0.0000, 0.0000) 9 O 3.197057 -0.003336 22.758549 ( 0.0000, 0.0000, 0.0000) 10 O 1.244720 1.576371 21.428527 ( 0.0000, 0.0000, 0.0000) 11 O 5.147683 1.576495 21.426865 ( 0.0000, 0.0000, 0.0000) 12 O -0.002521 -0.095647 25.710317 ( 0.0000, 0.0000, 0.0000) 13 O 4.442858 1.536695 24.735436 ( 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 3.195953 3.119074 20.175319 ( 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 -0.005599 3.046090 23.439940 ( 0.0000, 0.0000, 0.0000) 23 O 3.196447 3.103009 22.778665 ( 0.0000, 0.0000, 0.0000) 24 O 1.235830 4.672214 21.438827 ( 0.0000, 0.0000, 0.0000) 25 O 5.156112 4.672443 21.436017 ( 0.0000, 0.0000, 0.0000) 26 O 4.432380 4.669922 24.733305 ( 0.0000, 0.0000, 0.0000) 27 O 1.952455 4.672279 24.724426 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195536 6.219862 20.182519 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006526 6.350580 23.276992 ( 0.0000, 0.0000, 0.0000) 37 O 3.196545 6.224266 22.578520 ( 0.0000, 0.0000, 0.0000) 38 O 1.246681 7.808001 21.380176 ( 0.0000, 0.0000, 0.0000) 39 O 5.145062 7.807805 21.376913 ( 0.0000, 0.0000, 0.0000) 40 O -0.002133 6.185518 25.845670 ( 0.0000, 0.0000, 0.0000) 41 O 4.408476 7.711918 24.722748 ( 0.0000, 0.0000, 0.0000) 42 O 1.978347 7.712977 24.710519 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001854 0.032488 21.396163 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196031 1.564447 21.491944 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192530 -0.051994 24.935332 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004515 1.456334 24.600515 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001866 3.132511 21.451090 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195782 4.638659 21.461446 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191061 3.197642 24.923441 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001575 6.246753 21.408967 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195956 7.811163 21.456368 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003828 7.619927 24.710858 ( 0.0000, 0.0000, 0.0000) 68 O 3.177766 3.027823 26.607931 ( 0.0000, 0.0000, 0.0000) 69 O 3.189066 -0.000982 26.628201 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194584 6.195066 24.545777 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004557 4.614240 24.607116 ( 0.0000, 0.0000, 1.1000) 72 O 1.943073 1.533116 24.728074 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:58:39 -2.90 +inf -518.040790 3 1 +1.2735 iter: 2 06:59:39 -2.22 -2.05 -533.841845 3 1 +0.6371 iter: 3 07:00:40 -2.41 -1.47 -516.621691 3 1 +1.3163 iter: 4 07:01:40 -3.25 -2.77 -516.600635 3 1 +1.4211 iter: 5 07:02:39 -3.54 -2.86 -516.576766 3 1 +1.6880 iter: 6 07:03:39 -3.82 -3.04 -516.576128 3 1 +1.8689 iter: 7 07:04:40 -4.15 -3.10 -516.582565 3 1 +1.9977 iter: 8 07:05:40 -4.52 -3.08 -516.574825 3 1 +2.0665 iter: 9 07:06:40 -4.56 -3.20 -516.571713 2 1 +2.0819 iter: 10 07:07:40 -4.63 -3.24 -516.573138 3 1 +2.1808 iter: 11 07:08:41 -4.83 -3.21 -516.569873 3 1 +2.0498 iter: 12 07:09:41 -4.80 -3.19 -516.564594 2 1 +2.0193 iter: 13 07:10:41 -4.85 -3.29 -516.564643 2 1 +2.0489 iter: 14 07:11:41 -4.81 -3.30 -516.571106 3 1 +2.1026 iter: 15 07:12:41 -5.01 -3.11 -516.563131 3 1 +2.0984 iter: 16 07:13:41 -5.27 -3.39 -516.563314 2 1 +2.1921 iter: 17 07:14:41 -4.89 -3.46 -516.561936 2 1 +1.8646 iter: 18 07:15:42 -5.08 -3.57 -516.563282 2 1 +1.8926 iter: 19 07:16:42 -5.11 -3.62 -516.565134 3 1 +1.8767 iter: 20 07:17:43 -4.88 -3.54 -516.560635 3 1 +1.9901 iter: 21 07:18:43 -5.41 -3.46 -516.561412 2 1 +2.0296 iter: 22 07:19:45 -5.18 -3.59 -516.557635 2 1 +1.9624 iter: 23 07:20:46 -5.51 -3.64 -516.558060 2 1 +1.9907 iter: 24 07:21:47 -5.47 -3.78 -516.557878 2 1 +1.9763 iter: 25 07:22:47 -5.63 -3.56 -516.558740 2 1 +2.0646 iter: 26 07:23:48 -5.64 -3.86 -516.559633 2 1 +1.9972 iter: 27 07:24:49 -5.19 -3.92 -516.562748 2 1 +1.9438 iter: 28 07:25:50 -5.56 -3.82 -516.563486 2 1 +2.0059 iter: 29 07:26:51 -5.46 -3.65 -516.565636 2 1 +1.9738 iter: 30 07:27:52 -5.34 -3.66 -516.563250 2 1 +2.1097 iter: 31 07:28:52 -5.04 -3.83 -516.568207 3 1 +2.0128 iter: 32 07:29:53 -5.08 -3.55 -516.572253 2 1 +2.0514 iter: 33 07:30:54 -4.37 -3.46 -516.560832 2 1 +1.7565 iter: 34 07:31:55 -5.15 -3.67 -516.562212 2 1 +1.7673 iter: 35 07:32:56 -5.29 -3.82 -516.561962 2 1 +1.7009 iter: 36 07:33:56 -5.21 -3.69 -516.565098 2 1 +1.6969 iter: 37 07:34:57 -4.29 -3.73 -516.559125 2 1 +1.6383 iter: 38 07:35:57 -5.05 -3.59 -516.561916 2 1 +1.5561 iter: 39 07:36:58 -4.77 -3.55 -516.558085 2 1 +1.7033 iter: 40 07:37:59 -4.84 -3.35 -516.555260 2 1 +1.7818 iter: 41 07:38:59 -5.30 -3.50 -516.554418 2 1 +1.7783 iter: 42 07:40:00 -5.33 -3.41 -516.557344 3 1 +1.7600 iter: 43 07:41:01 -5.39 -3.28 -516.552584 2 1 +1.7246 iter: 44 07:42:02 -5.78 -3.74 -516.552643 2 1 +1.7082 iter: 45 07:43:02 -5.40 -3.78 -516.552599 2 1 +1.7416 iter: 46 07:44:03 -5.43 -3.69 -516.553522 2 1 +1.7043 iter: 47 07:45:03 -5.19 -3.76 -516.551026 2 1 +1.7857 iter: 48 07:46:04 -5.87 -3.70 -516.551686 2 1 +1.7859 iter: 49 07:47:04 -5.42 -3.71 -516.552602 2 1 +1.7750 iter: 50 07:48:05 -5.09 -3.70 -516.555960 3 1 +1.7758 iter: 51 07:49:06 -5.10 -3.26 -516.551942 2 1 +1.7579 iter: 52 07:50:06 -5.51 -3.96 -516.552026 2 1 +1.7462 iter: 53 07:51:06 -5.61 -4.08 -516.552869 2 1 +1.7527 iter: 54 07:52:07 -5.63 -4.16 -516.552080 2 1 +1.7097 iter: 55 07:53:08 -5.72 -4.08 -516.553046 2 1 +1.6540 iter: 56 07:54:08 -5.51 -4.04 -516.551588 2 1 +1.7943 iter: 57 07:55:08 -5.74 -4.05 -516.552740 2 1 +1.7784 iter: 58 07:56:09 -4.52 -4.04 -516.548679 2 1 +1.8448 iter: 59 07:57:10 -5.08 -3.77 -516.548822 2 1 +1.8378 iter: 60 07:58:10 -5.37 -3.57 -516.549154 2 1 +1.8375 iter: 61 07:59:11 -5.61 -3.77 -516.549206 2 1 +1.8476 iter: 62 08:00:12 -5.69 -3.64 -516.547927 2 1 +1.8254 iter: 63 08:01:12 -5.44 -3.92 -516.548526 2 1 +1.8671 iter: 64 08:02:13 -4.86 -3.84 -516.547993 2 1 +1.7754 iter: 65 08:03:14 -5.51 -3.81 -516.548304 2 1 +1.7992 iter: 66 08:04:14 -5.90 -3.81 -516.548272 2 1 +1.7939 iter: 67 08:05:14 -5.46 -3.88 -516.548498 2 1 +1.7967 iter: 68 08:06:15 -5.53 -3.94 -516.549707 2 1 +1.8472 iter: 69 08:07:16 -5.26 -3.67 -516.547923 2 1 +1.6814 iter: 70 08:08:16 -5.79 -3.89 -516.548155 2 1 +1.6839 iter: 71 08:09:17 -5.56 -3.89 -516.548391 2 1 +1.7057 iter: 72 08:10:18 -6.04 -4.01 -516.548340 2 1 +1.7102 Converged after 72 iterations. Dipole moment: (-54.701938, -37.583856, -0.245839) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.689495) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000862) 1 O ( 0.000000, 0.000000, 0.011525) 2 O ( 0.000000, 0.000000, -0.000730) 3 O ( 0.000000, 0.000000, -0.000744) 4 O ( 0.000000, 0.000000, -0.013525) 5 O ( 0.000000, 0.000000, -0.001678) 6 O ( 0.000000, 0.000000, 0.001314) 7 O ( 0.000000, 0.000000, 0.001291) 8 O ( 0.000000, 0.000000, 0.005102) 9 O ( 0.000000, 0.000000, -0.011605) 10 O ( 0.000000, 0.000000, 0.001444) 11 O ( 0.000000, 0.000000, 0.001417) 12 O ( 0.000000, 0.000000, -0.017755) 13 O ( 0.000000, 0.000000, 0.006300) 14 O ( 0.000000, 0.000000, 0.001518) 15 O ( 0.000000, 0.000000, 0.015193) 16 O ( 0.000000, 0.000000, -0.003788) 17 O ( 0.000000, 0.000000, -0.003801) 18 O ( 0.000000, 0.000000, -0.019634) 19 O ( 0.000000, 0.000000, -0.001986) 20 O ( 0.000000, 0.000000, 0.001120) 21 O ( 0.000000, 0.000000, 0.001121) 22 O ( 0.000000, 0.000000, -0.000938) 23 O ( 0.000000, 0.000000, -0.006135) 24 O ( 0.000000, 0.000000, -0.001004) 25 O ( 0.000000, 0.000000, -0.001019) 26 O ( 0.000000, 0.000000, 0.032267) 27 O ( 0.000000, 0.000000, 0.032389) 28 O ( 0.000000, 0.000000, -0.002250) 29 O ( 0.000000, 0.000000, 0.007984) 30 O ( 0.000000, 0.000000, -0.010245) 31 O ( 0.000000, 0.000000, -0.010254) 32 O ( 0.000000, 0.000000, -0.010594) 33 O ( 0.000000, 0.000000, -0.001340) 34 O ( 0.000000, 0.000000, -0.001425) 35 O ( 0.000000, 0.000000, -0.001416) 36 O ( 0.000000, 0.000000, 0.027084) 37 O ( 0.000000, 0.000000, 0.040544) 38 O ( 0.000000, 0.000000, 0.001021) 39 O ( 0.000000, 0.000000, 0.001005) 40 O ( 0.000000, 0.000000, 0.014110) 41 O ( 0.000000, 0.000000, 0.026962) 42 O ( 0.000000, 0.000000, 0.026757) 43 O ( 0.000000, 0.000000, 0.102196) 44 O ( 0.000000, 0.000000, -0.020472) 45 O ( 0.000000, 0.000000, 0.089698) 46 Ru ( 0.000000, 0.000000, -0.120811) 47 Ru ( 0.000000, 0.000000, -0.012817) 48 Ru ( 0.000000, 0.000000, -0.035830) 49 Ru ( 0.000000, 0.000000, 0.002636) 50 Ru ( 0.000000, 0.000000, 0.035277) 51 Ru ( 0.000000, 0.000000, -0.151297) 52 Ru ( 0.000000, 0.000000, -0.001861) 53 Ru ( 0.000000, 0.000000, 0.085849) 54 Ru ( 0.000000, 0.000000, 0.152912) 55 Ru ( 0.000000, 0.000000, -0.118792) 56 Ru ( 0.000000, 0.000000, 0.001594) 57 Ru ( 0.000000, 0.000000, 0.008410) 58 Ru ( 0.000000, 0.000000, -0.003027) 59 Ru ( 0.000000, 0.000000, -0.173324) 60 Ru ( 0.000000, 0.000000, -0.036495) 61 Ru ( 0.000000, 0.000000, -0.220782) 62 Ru ( 0.000000, 0.000000, 0.814740) 63 Ru ( 0.000000, 0.000000, -0.035749) 64 Ru ( 0.000000, 0.000000, 0.007562) 65 Ru ( 0.000000, 0.000000, 0.031685) 66 Ru ( 0.000000, 0.000000, -0.094417) 67 Ru ( 0.000000, 0.000000, -0.116024) 68 O ( 0.000000, 0.000000, -0.043422) 69 O ( 0.000000, 0.000000, -0.013314) 70 Ni ( 0.000000, 0.000000, 0.988396) 71 Ni ( 0.000000, 0.000000, 0.313288) 72 O ( 0.000000, 0.000000, 0.006493) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.383218 Potential: -539.280319 External: +0.000000 XC: -381.898570 Entropy (-ST): -0.398725 Local: +23.446693 -------------------------- Free energy: -516.747703 Extrapolated: -516.548340 Dipole-layer corrected work functions: 5.672600, 6.418453 eV Spin contamination: 1.605408 electrons Fermi level: -6.04553 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14915 0.29606 -6.05606 0.18415 0 338 -6.04650 0.16829 -6.02249 0.12893 0 339 -6.04247 0.16158 -5.99246 0.08569 0 340 -6.01516 0.11755 -5.98662 0.07847 1 337 -6.16142 0.30345 -6.08625 0.23102 1 338 -6.12797 0.27958 -6.04814 0.17102 1 339 -6.05552 0.18327 -5.99194 0.08502 1 340 -6.03877 0.15542 -5.88996 0.01421 No gap Forces in eV/Ang: 0 O -0.00015 0.01336 -0.29559 1 O 0.00058 0.01194 0.58904 2 O -0.42704 -0.01039 -0.68531 3 O 0.42718 -0.01026 -0.68503 4 O 0.00038 0.05938 -0.01101 5 O -0.00103 0.09800 0.11552 6 O 0.00992 0.00181 -0.05531 7 O -0.01086 0.00154 -0.05842 8 O -0.00123 -0.00593 0.01244 9 O 0.00340 0.01218 -0.02294 10 O 0.00023 -0.00415 -0.00665 11 O 0.00072 -0.00399 -0.00344 12 O 0.00125 0.03540 0.01848 13 O 0.05046 -0.00194 -0.01009 14 O -0.00019 0.00009 -0.34119 15 O 0.00075 -0.01652 0.35122 16 O -0.42556 0.00816 -0.68431 17 O 0.42568 0.00823 -0.68415 18 O -0.00146 -0.02370 0.00987 19 O -0.00066 -0.07768 0.60578 20 O -0.02271 0.01080 -0.05512 21 O 0.02156 0.01052 -0.05894 22 O 0.00187 -0.00015 0.01048 23 O -0.00169 -0.02220 -0.01931 24 O 0.01384 0.01161 -0.00889 25 O -0.01324 0.01012 -0.01128 26 O 0.07992 -0.11413 0.03320 27 O -0.06590 -0.10510 0.03755 28 O -0.00025 -0.01535 -0.33495 29 O 0.00090 -0.01257 0.60243 30 O -0.55008 0.00387 -0.67491 31 O 0.55002 0.00387 -0.67462 32 O 0.00217 -0.00722 -0.00480 33 O 0.00234 0.04605 0.29005 34 O -0.01671 0.00586 -0.01020 35 O 0.01566 0.00640 -0.01328 36 O 0.00150 0.05173 0.07510 37 O 0.00290 0.00308 -0.00657 38 O 0.01940 0.00820 -0.00408 39 O -0.01825 0.01408 -0.00060 40 O 0.00207 -0.00731 -0.04374 41 O -0.00213 0.11579 -0.02331 42 O 0.03550 0.12247 -0.00362 43 O -0.00004 -0.18211 1.40028 44 O 0.00017 -0.00575 1.51940 45 O 0.00010 0.18085 1.44702 46 Ru 0.00017 0.01105 1.68622 47 Ru -0.00057 0.00729 -2.27720 48 Ru -0.00175 0.02798 0.38384 49 Ru 0.00163 0.09562 -0.30917 50 Ru 0.00412 0.01353 0.02263 51 Ru 0.00107 0.01784 0.00468 52 Ru 0.00525 -0.02954 0.09506 53 Ru -0.00703 0.00531 -0.02967 54 Ru 0.00008 -0.00845 1.69357 55 Ru -0.00075 0.05954 -2.25244 56 Ru -0.00258 0.01149 0.36216 57 Ru 0.00115 -0.03677 -0.38832 58 Ru -0.00105 -0.03459 0.00094 59 Ru 0.00212 0.03980 0.01203 60 Ru 0.00717 0.00473 0.03386 61 Ru -0.00003 -0.00081 1.68175 62 Ru -0.00049 -0.05403 -2.65695 63 Ru -0.00353 0.00077 0.43757 64 Ru 0.00083 -0.04330 -0.44890 65 Ru -0.00993 -0.02641 -0.02306 66 Ru 0.00247 -0.09910 -0.01808 67 Ru -0.00881 -0.03946 0.00336 68 O -0.00101 -0.02508 -0.00726 69 O 0.00505 -0.00439 -0.03393 70 Ni -0.00821 0.00290 -0.11086 71 Ni -0.00371 -0.04776 -0.01741 72 O -0.03577 0.00634 -0.01400 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O Ru O O O 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 3.196386 0.020144 20.174832 ( 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 -0.003814 -0.035367 23.348040 ( 0.0000, 0.0000, 0.0000) 9 O 3.197026 -0.001875 22.756824 ( 0.0000, 0.0000, 0.0000) 10 O 1.244695 1.575700 21.428263 ( 0.0000, 0.0000, 0.0000) 11 O 5.147542 1.575831 21.426518 ( 0.0000, 0.0000, 0.0000) 12 O -0.001225 -0.095626 25.711039 ( 0.0000, 0.0000, 0.0000) 13 O 4.443615 1.535186 24.733630 ( 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 3.195806 3.116419 20.174840 ( 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 -0.005048 3.046003 23.439699 ( 0.0000, 0.0000, 0.0000) 23 O 3.196197 3.100267 22.776098 ( 0.0000, 0.0000, 0.0000) 24 O 1.236570 4.671731 21.437096 ( 0.0000, 0.0000, 0.0000) 25 O 5.155458 4.672023 21.434428 ( 0.0000, 0.0000, 0.0000) 26 O 4.435963 4.662199 24.732856 ( 0.0000, 0.0000, 0.0000) 27 O 1.948083 4.664233 24.723585 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195429 6.219139 20.183577 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005959 6.346759 23.276998 ( 0.0000, 0.0000, 0.0000) 37 O 3.196701 6.224374 22.582717 ( 0.0000, 0.0000, 0.0000) 38 O 1.246517 7.807222 21.379998 ( 0.0000, 0.0000, 0.0000) 39 O 5.145198 7.806976 21.376595 ( 0.0000, 0.0000, 0.0000) 40 O -0.001884 6.185342 25.845676 ( 0.0000, 0.0000, 0.0000) 41 O 4.412248 7.716457 24.720268 ( 0.0000, 0.0000, 0.0000) 42 O 1.974784 7.718995 24.709263 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002113 0.032592 21.394331 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195962 1.564322 21.491715 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192929 -0.051852 24.935062 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004129 1.455039 24.601668 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001830 3.133623 21.451739 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195909 4.639724 21.457877 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190502 3.194904 24.925048 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001423 6.245439 21.410561 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195891 7.809178 21.452300 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003000 7.621211 24.710693 ( 0.0000, 0.0000, 0.0000) 68 O 3.177539 3.026341 26.608751 ( 0.0000, 0.0000, 0.0000) 69 O 3.189385 -0.000334 26.627710 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194962 6.194243 24.534885 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004787 4.610731 24.607034 ( 0.0000, 0.0000, 1.1000) 72 O 1.942616 1.530963 24.726449 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:12:58 -2.78 +inf -516.721573 3 1 +1.6883 iter: 2 08:13:59 -3.07 -2.62 -517.734060 3 1 +1.8316 iter: 3 08:14:59 -3.42 -2.03 -516.579619 3 1 +1.6700 iter: 4 08:16:00 -3.95 -2.99 -516.556526 2 1 +1.7738 iter: 5 08:17:01 -4.14 -3.04 -516.554021 2 1 +1.8936 iter: 6 08:18:01 -4.67 -3.15 -516.548035 2 1 +1.8249 iter: 7 08:19:02 -4.58 -3.27 -516.547343 2 1 +1.7887 iter: 8 08:20:03 -4.91 -3.30 -516.553526 2 1 +1.9527 iter: 9 08:21:03 -5.14 -3.41 -516.546522 2 1 +1.7904 iter: 10 08:22:04 -4.80 -3.48 -516.542909 2 1 +1.5309 iter: 11 08:23:05 -4.62 -3.40 -516.545550 2 1 +1.3653 iter: 12 08:24:05 -5.19 -3.44 -516.547676 2 1 +1.4701 iter: 13 08:25:06 -4.88 -3.50 -516.552235 2 1 +1.6093 iter: 14 08:26:06 -5.21 -3.54 -516.552702 2 1 +1.5902 iter: 15 08:27:07 -5.03 -3.58 -516.555317 2 1 +1.5666 iter: 16 08:28:08 -5.58 -3.62 -516.554492 2 1 +1.6299 iter: 17 08:29:08 -5.29 -3.64 -516.558084 2 1 +1.5830 iter: 18 08:30:09 -5.56 -3.55 -516.558968 2 1 +1.6510 iter: 19 08:31:09 -5.37 -3.42 -516.559914 2 1 +1.7310 iter: 20 08:32:10 -5.04 -3.54 -516.556819 2 1 +1.5247 iter: 21 08:33:11 -5.38 -3.56 -516.559143 2 1 +1.5123 iter: 22 08:34:11 -5.45 -3.60 -516.562522 2 1 +1.5095 iter: 23 08:35:12 -5.30 -3.33 -516.563663 2 1 +1.4742 iter: 24 08:36:12 -5.13 -3.49 -516.558300 2 1 +1.5527 iter: 25 08:37:14 -4.76 -3.58 -516.554807 2 1 +1.6918 iter: 26 08:38:14 -5.18 -3.72 -516.557977 2 1 +1.6476 iter: 27 08:39:15 -5.44 -3.65 -516.556666 2 1 +1.7549 iter: 28 08:40:16 -5.43 -3.66 -516.559033 2 1 +1.7636 iter: 29 08:41:17 -4.60 -3.65 -516.553280 2 1 +1.7961 iter: 30 08:42:18 -5.09 -3.59 -516.555869 2 1 +1.8789 iter: 31 08:43:18 -4.95 -3.72 -516.552444 2 1 +1.7662 iter: 32 08:44:19 -4.48 -3.65 -516.551065 2 1 +1.6435 iter: 33 08:45:21 -5.03 -3.66 -516.551569 2 1 +1.6494 iter: 34 08:46:21 -5.12 -3.64 -516.552902 2 1 +1.6631 iter: 35 08:47:22 -5.25 -3.63 -516.553549 2 1 +1.6676 iter: 36 08:48:23 -5.80 -3.62 -516.556210 2 1 +1.6785 iter: 37 08:49:24 -5.73 -3.29 -516.553250 2 1 +1.6585 iter: 38 08:50:24 -5.51 -3.57 -516.552396 2 1 +1.6293 iter: 39 08:51:25 -5.75 -3.65 -516.551578 2 1 +1.6336 iter: 40 08:52:25 -5.97 -3.73 -516.552758 2 1 +1.6136 iter: 41 08:53:25 -5.80 -3.59 -516.551387 2 1 +1.6120 iter: 42 08:54:26 -5.86 -3.80 -516.551629 2 1 +1.5851 iter: 43 08:55:27 -6.10 -3.90 -516.551572 2 1 +1.5892 iter: 44 08:56:27 -6.09 -3.95 -516.552065 2 1 +1.5671 iter: 45 08:57:27 -5.40 -3.98 -516.550838 2 1 +1.6407 iter: 46 08:58:28 -5.81 -3.87 -516.550800 2 1 +1.6472 iter: 47 08:59:28 -6.56 -4.07 -516.550723 2 1 +1.6431 Converged after 47 iterations. Dipole moment: (-54.905898, -37.936834, -0.241774) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.643805) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002023) 1 O ( 0.000000, 0.000000, 0.010746) 2 O ( 0.000000, 0.000000, -0.003414) 3 O ( 0.000000, 0.000000, -0.003428) 4 O ( 0.000000, 0.000000, -0.013969) 5 O ( 0.000000, 0.000000, -0.001076) 6 O ( 0.000000, 0.000000, 0.001330) 7 O ( 0.000000, 0.000000, 0.001308) 8 O ( 0.000000, 0.000000, 0.002399) 9 O ( 0.000000, 0.000000, -0.013829) 10 O ( 0.000000, 0.000000, 0.001478) 11 O ( 0.000000, 0.000000, 0.001445) 12 O ( 0.000000, 0.000000, -0.018277) 13 O ( 0.000000, 0.000000, 0.006961) 14 O ( 0.000000, 0.000000, 0.001856) 15 O ( 0.000000, 0.000000, 0.014697) 16 O ( 0.000000, 0.000000, -0.004075) 17 O ( 0.000000, 0.000000, -0.004088) 18 O ( 0.000000, 0.000000, -0.019796) 19 O ( 0.000000, 0.000000, -0.001093) 20 O ( 0.000000, 0.000000, 0.001180) 21 O ( 0.000000, 0.000000, 0.001187) 22 O ( 0.000000, 0.000000, -0.002336) 23 O ( 0.000000, 0.000000, -0.006023) 24 O ( 0.000000, 0.000000, -0.001153) 25 O ( 0.000000, 0.000000, -0.001173) 26 O ( 0.000000, 0.000000, 0.035984) 27 O ( 0.000000, 0.000000, 0.035919) 28 O ( 0.000000, 0.000000, -0.004033) 29 O ( 0.000000, 0.000000, 0.006925) 30 O ( 0.000000, 0.000000, -0.013792) 31 O ( 0.000000, 0.000000, -0.013801) 32 O ( 0.000000, 0.000000, -0.010497) 33 O ( 0.000000, 0.000000, -0.000817) 34 O ( 0.000000, 0.000000, -0.001377) 35 O ( 0.000000, 0.000000, -0.001363) 36 O ( 0.000000, 0.000000, 0.029944) 37 O ( 0.000000, 0.000000, 0.040832) 38 O ( 0.000000, 0.000000, 0.001009) 39 O ( 0.000000, 0.000000, 0.000993) 40 O ( 0.000000, 0.000000, 0.038563) 41 O ( 0.000000, 0.000000, 0.028814) 42 O ( 0.000000, 0.000000, 0.028451) 43 O ( 0.000000, 0.000000, 0.095680) 44 O ( 0.000000, 0.000000, -0.026196) 45 O ( 0.000000, 0.000000, 0.088271) 46 Ru ( 0.000000, 0.000000, -0.203834) 47 Ru ( 0.000000, 0.000000, -0.044361) 48 Ru ( 0.000000, 0.000000, -0.033656) 49 Ru ( 0.000000, 0.000000, 0.008366) 50 Ru ( 0.000000, 0.000000, 0.034432) 51 Ru ( 0.000000, 0.000000, -0.159175) 52 Ru ( 0.000000, 0.000000, 0.002064) 53 Ru ( 0.000000, 0.000000, 0.079076) 54 Ru ( 0.000000, 0.000000, 0.166046) 55 Ru ( 0.000000, 0.000000, -0.114984) 56 Ru ( 0.000000, 0.000000, 0.001777) 57 Ru ( 0.000000, 0.000000, 0.002098) 58 Ru ( 0.000000, 0.000000, -0.003537) 59 Ru ( 0.000000, 0.000000, -0.177092) 60 Ru ( 0.000000, 0.000000, -0.041178) 61 Ru ( 0.000000, 0.000000, -0.236562) 62 Ru ( 0.000000, 0.000000, 0.788837) 63 Ru ( 0.000000, 0.000000, -0.030021) 64 Ru ( 0.000000, 0.000000, 0.014653) 65 Ru ( 0.000000, 0.000000, 0.026608) 66 Ru ( 0.000000, 0.000000, -0.105063) 67 Ru ( 0.000000, 0.000000, -0.080053) 68 O ( 0.000000, 0.000000, -0.045401) 69 O ( 0.000000, 0.000000, -0.008678) 70 Ni ( 0.000000, 0.000000, 1.029278) 71 Ni ( 0.000000, 0.000000, 0.350007) 72 O ( 0.000000, 0.000000, 0.007162) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.836324 Potential: -539.622542 External: +0.000000 XC: -382.014995 Entropy (-ST): -0.398904 Local: +23.449942 -------------------------- Free energy: -516.750175 Extrapolated: -516.550723 Dipole-layer corrected work functions: 5.677167, 6.410687 eV Spin contamination: 1.757106 electrons Fermi level: -6.04393 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15728 0.30204 -6.06390 0.19952 0 338 -6.05061 0.17778 -6.02024 0.12791 0 339 -6.04091 0.16164 -5.98623 0.07992 0 340 -6.01344 0.11737 -5.98435 0.07766 1 337 -6.16330 0.30529 -6.09319 0.24272 1 338 -6.12829 0.28129 -6.05210 0.18025 1 339 -6.04622 0.17048 -5.99186 0.08697 1 340 -6.02685 0.13847 -5.88590 0.01356 No gap Forces in eV/Ang: 0 O -0.00013 0.01656 -0.28807 1 O 0.00050 0.01995 0.60259 2 O -0.42688 -0.01050 -0.68331 3 O 0.42706 -0.01037 -0.68307 4 O 0.00061 0.02816 -0.02145 5 O -0.00137 0.09746 0.11269 6 O 0.01327 0.00181 -0.06330 7 O -0.01421 0.00149 -0.06663 8 O -0.00339 0.00644 -0.02160 9 O 0.00543 -0.00305 -0.03422 10 O -0.01216 0.00416 -0.00890 11 O 0.01326 0.00588 -0.00344 12 O -0.00626 0.05092 0.05368 13 O 0.04381 0.01097 0.00093 14 O -0.00020 -0.00446 -0.34519 15 O 0.00086 -0.00699 0.35751 16 O -0.42640 0.00934 -0.68890 17 O 0.42649 0.00940 -0.68869 18 O -0.00236 -0.00165 -0.00300 19 O -0.00103 -0.07730 0.60635 20 O -0.02577 0.01099 -0.05101 21 O 0.02455 0.01077 -0.05529 22 O -0.00145 -0.03226 -0.00499 23 O -0.00141 -0.02258 -0.02718 24 O 0.01683 0.01643 -0.00628 25 O -0.02070 0.01388 -0.01383 26 O 0.00355 -0.09810 0.02190 27 O 0.00550 -0.08942 0.03863 28 O -0.00028 -0.01291 -0.33620 29 O 0.00103 -0.03845 0.61044 30 O -0.55104 0.00074 -0.68060 31 O 0.55097 0.00078 -0.68032 32 O 0.00438 0.00336 -0.01994 33 O 0.00245 0.04471 0.29366 34 O -0.01630 0.00610 -0.00493 35 O 0.01531 0.00664 -0.00804 36 O 0.00342 0.08905 0.10829 37 O 0.00347 -0.01341 -0.10020 38 O 0.02020 0.01037 -0.00856 39 O -0.02074 0.01794 -0.00399 40 O 0.00229 0.02263 -0.06638 41 O -0.06382 0.08577 -0.03381 42 O 0.10431 0.08707 -0.02521 43 O 0.00004 -0.15566 1.44418 44 O 0.00011 -0.00177 1.52361 45 O 0.00018 0.15267 1.37653 46 Ru 0.00020 0.01115 1.66450 47 Ru -0.00059 0.01464 -2.28049 48 Ru -0.00154 0.03975 0.37369 49 Ru 0.00184 0.09998 -0.31224 50 Ru 0.00958 -0.01566 0.08664 51 Ru 0.00031 0.01928 0.00256 52 Ru 0.00572 -0.03013 0.06849 53 Ru -0.01271 0.01470 -0.07319 54 Ru 0.00007 -0.00104 1.68414 55 Ru -0.00078 0.04001 -2.26323 56 Ru -0.00292 0.01286 0.35280 57 Ru 0.00122 -0.03129 -0.38847 58 Ru -0.00115 -0.08175 -0.00724 59 Ru -0.00047 -0.01592 0.09071 60 Ru 0.01747 -0.00623 -0.03298 61 Ru -0.00005 -0.00501 1.68423 62 Ru -0.00051 -0.04963 -2.64425 63 Ru -0.00381 -0.01455 0.42916 64 Ru 0.00090 -0.05425 -0.45396 65 Ru -0.01257 0.00112 -0.07149 66 Ru 0.00322 -0.03358 0.08117 67 Ru -0.02151 -0.09917 0.00560 68 O -0.00105 -0.03704 0.01915 69 O 0.00903 -0.00235 -0.02186 70 Ni -0.01798 -0.00969 -0.01220 71 Ni -0.00418 -0.05830 -0.01581 72 O -0.01353 0.02518 -0.00246 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O Ru O O O 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 3.196390 0.021159 20.174803 ( 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 -0.003764 -0.035530 23.348380 ( 0.0000, 0.0000, 0.0000) 9 O 3.197057 -0.001433 22.756040 ( 0.0000, 0.0000, 0.0000) 10 O 1.244635 1.575527 21.428105 ( 0.0000, 0.0000, 0.0000) 11 O 5.147543 1.575672 21.426370 ( 0.0000, 0.0000, 0.0000) 12 O -0.000869 -0.095163 25.711577 ( 0.0000, 0.0000, 0.0000) 13 O 4.444056 1.534913 24.732991 ( 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 3.195703 3.115654 20.174659 ( 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 -0.004937 3.045548 23.439712 ( 0.0000, 0.0000, 0.0000) 23 O 3.196086 3.099051 22.775261 ( 0.0000, 0.0000, 0.0000) 24 O 1.236876 4.671815 21.436543 ( 0.0000, 0.0000, 0.0000) 25 O 5.155134 4.672103 21.433764 ( 0.0000, 0.0000, 0.0000) 26 O 4.436382 4.659762 24.732813 ( 0.0000, 0.0000, 0.0000) 27 O 1.947262 4.661683 24.723588 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195435 6.218948 20.183657 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005718 6.346644 23.277278 ( 0.0000, 0.0000, 0.0000) 37 O 3.196807 6.224007 22.582548 ( 0.0000, 0.0000, 0.0000) 38 O 1.246562 7.807114 21.379811 ( 0.0000, 0.0000, 0.0000) 39 O 5.145122 7.806940 21.376362 ( 0.0000, 0.0000, 0.0000) 40 O -0.001766 6.185110 25.845131 ( 0.0000, 0.0000, 0.0000) 41 O 4.412120 7.717696 24.718895 ( 0.0000, 0.0000, 0.0000) 42 O 1.975400 7.720813 24.708277 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002095 0.032163 21.394791 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195948 1.564422 21.491332 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193117 -0.051875 24.935121 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004109 1.454446 24.600856 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001814 3.133360 21.451786 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195877 4.639866 21.457752 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190401 3.193705 24.924890 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001501 6.245205 21.410580 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195895 7.808550 21.451862 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002892 7.620802 24.710372 ( 0.0000, 0.0000, 0.0000) 68 O 3.177438 3.025584 26.609193 ( 0.0000, 0.0000, 0.0000) 69 O 3.189469 -0.000067 26.627596 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194901 6.193861 24.531849 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004884 4.609299 24.606701 ( 0.0000, 0.0000, 1.1000) 72 O 1.942603 1.530644 24.725857 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:02:05 -3.29 +inf -517.991898 3 1 +1.5448 iter: 2 09:03:05 -2.27 -2.06 -534.232998 3 1 +0.9479 iter: 3 09:04:06 -2.49 -1.47 -516.565058 3 1 +1.5581 iter: 4 09:05:06 -3.36 -2.90 -516.557004 3 1 +1.6362 iter: 5 09:06:06 -3.84 -3.04 -516.549005 3 1 +1.8385 iter: 6 09:07:06 -4.41 -3.24 -516.542849 3 1 +1.7833 iter: 7 09:08:07 -4.57 -3.14 -516.548758 2 1 +2.0771 iter: 8 09:09:07 -4.94 -3.43 -516.545159 2 1 +1.9298 iter: 9 09:10:08 -4.49 -3.49 -516.544356 2 1 +1.5684 iter: 10 09:11:09 -4.53 -3.59 -516.555205 3 1 +1.5520 iter: 11 09:12:10 -5.01 -3.18 -516.548730 2 1 +1.6068 iter: 12 09:13:11 -5.25 -3.79 -516.549795 2 1 +1.6499 iter: 13 09:14:12 -4.96 -3.86 -516.553158 2 1 +1.7909 iter: 14 09:15:13 -5.45 -3.77 -516.553919 2 1 +1.8357 iter: 15 09:16:14 -5.42 -3.74 -516.553106 2 1 +1.6520 iter: 16 09:17:15 -5.57 -3.76 -516.554309 2 1 +1.6572 iter: 17 09:18:16 -5.74 -3.50 -516.552811 2 1 +1.6679 iter: 18 09:19:16 -5.81 -3.79 -516.552335 2 1 +1.6676 iter: 19 09:20:17 -5.87 -3.85 -516.552205 2 1 +1.6686 iter: 20 09:21:18 -5.95 -3.88 -516.552431 2 1 +1.6715 iter: 21 09:22:19 -6.04 -3.81 -516.552277 2 1 +1.6640 iter: 22 09:23:19 -6.01 -3.66 -516.551935 2 1 +1.6712 iter: 23 09:24:20 -6.19 -4.08 -516.551975 2 1 +1.6721 Converged after 23 iterations. Dipole moment: (-54.956112, -38.075703, -0.242311) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.666780) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002059) 1 O ( 0.000000, 0.000000, 0.010267) 2 O ( 0.000000, 0.000000, -0.003929) 3 O ( 0.000000, 0.000000, -0.003941) 4 O ( 0.000000, 0.000000, -0.013523) 5 O ( 0.000000, 0.000000, -0.000994) 6 O ( 0.000000, 0.000000, 0.001302) 7 O ( 0.000000, 0.000000, 0.001281) 8 O ( 0.000000, 0.000000, 0.002440) 9 O ( 0.000000, 0.000000, -0.013867) 10 O ( 0.000000, 0.000000, 0.001544) 11 O ( 0.000000, 0.000000, 0.001505) 12 O ( 0.000000, 0.000000, -0.017280) 13 O ( 0.000000, 0.000000, 0.006514) 14 O ( 0.000000, 0.000000, 0.001138) 15 O ( 0.000000, 0.000000, 0.014872) 16 O ( 0.000000, 0.000000, -0.002848) 17 O ( 0.000000, 0.000000, -0.002862) 18 O ( 0.000000, 0.000000, -0.019720) 19 O ( 0.000000, 0.000000, -0.001134) 20 O ( 0.000000, 0.000000, 0.001219) 21 O ( 0.000000, 0.000000, 0.001225) 22 O ( 0.000000, 0.000000, -0.002326) 23 O ( 0.000000, 0.000000, -0.005943) 24 O ( 0.000000, 0.000000, -0.001148) 25 O ( 0.000000, 0.000000, -0.001171) 26 O ( 0.000000, 0.000000, 0.036364) 27 O ( 0.000000, 0.000000, 0.036307) 28 O ( 0.000000, 0.000000, -0.002785) 29 O ( 0.000000, 0.000000, 0.006557) 30 O ( 0.000000, 0.000000, -0.012185) 31 O ( 0.000000, 0.000000, -0.012194) 32 O ( 0.000000, 0.000000, -0.010227) 33 O ( 0.000000, 0.000000, -0.000657) 34 O ( 0.000000, 0.000000, -0.001293) 35 O ( 0.000000, 0.000000, -0.001279) 36 O ( 0.000000, 0.000000, 0.029820) 37 O ( 0.000000, 0.000000, 0.041217) 38 O ( 0.000000, 0.000000, 0.000977) 39 O ( 0.000000, 0.000000, 0.000955) 40 O ( 0.000000, 0.000000, 0.037714) 41 O ( 0.000000, 0.000000, 0.028627) 42 O ( 0.000000, 0.000000, 0.028222) 43 O ( 0.000000, 0.000000, 0.096505) 44 O ( 0.000000, 0.000000, -0.027022) 45 O ( 0.000000, 0.000000, 0.082630) 46 Ru ( 0.000000, 0.000000, -0.205800) 47 Ru ( 0.000000, 0.000000, -0.012852) 48 Ru ( 0.000000, 0.000000, -0.032789) 49 Ru ( 0.000000, 0.000000, 0.010279) 50 Ru ( 0.000000, 0.000000, 0.034786) 51 Ru ( 0.000000, 0.000000, -0.157207) 52 Ru ( 0.000000, 0.000000, 0.003672) 53 Ru ( 0.000000, 0.000000, 0.072886) 54 Ru ( 0.000000, 0.000000, 0.141281) 55 Ru ( 0.000000, 0.000000, -0.145549) 56 Ru ( 0.000000, 0.000000, 0.003093) 57 Ru ( 0.000000, 0.000000, 0.000825) 58 Ru ( 0.000000, 0.000000, -0.002209) 59 Ru ( 0.000000, 0.000000, -0.175471) 60 Ru ( 0.000000, 0.000000, -0.040543) 61 Ru ( 0.000000, 0.000000, -0.182887) 62 Ru ( 0.000000, 0.000000, 0.768519) 63 Ru ( 0.000000, 0.000000, -0.028687) 64 Ru ( 0.000000, 0.000000, 0.013392) 65 Ru ( 0.000000, 0.000000, 0.023272) 66 Ru ( 0.000000, 0.000000, -0.102957) 67 Ru ( 0.000000, 0.000000, -0.078263) 68 O ( 0.000000, 0.000000, -0.045118) 69 O ( 0.000000, 0.000000, -0.007526) 70 Ni ( 0.000000, 0.000000, 1.036478) 71 Ni ( 0.000000, 0.000000, 0.350644) 72 O ( 0.000000, 0.000000, 0.006707) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.989076 Potential: -539.759598 External: +0.000000 XC: -382.030690 Entropy (-ST): -0.399090 Local: +23.448782 -------------------------- Free energy: -516.751520 Extrapolated: -516.551975 Dipole-layer corrected work functions: 5.678229, 6.413380 eV Spin contamination: 1.681048 electrons Fermi level: -6.04580 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15816 0.30147 -6.06556 0.19918 0 338 -6.05352 0.17950 -6.02241 0.12838 0 339 -6.04252 0.16120 -5.98715 0.07876 0 340 -6.01545 0.11758 -5.98455 0.07568 1 337 -6.16531 0.30535 -6.09457 0.24206 1 338 -6.13112 0.28212 -6.05386 0.18006 1 339 -6.04715 0.16890 -5.99215 0.08494 1 340 -6.03289 0.14526 -5.88770 0.01354 No gap Forces in eV/Ang: 0 O -0.00016 0.01581 -0.28811 1 O 0.00052 0.01358 0.59907 2 O -0.41931 -0.01575 -0.68348 3 O 0.41948 -0.01563 -0.68321 4 O 0.00092 0.03080 -0.02145 5 O -0.00138 0.09700 0.10671 6 O 0.01183 0.00164 -0.06101 7 O -0.01276 0.00129 -0.06447 8 O -0.00267 0.02867 -0.03475 9 O 0.00636 -0.01032 -0.04287 10 O -0.01350 0.01009 -0.00778 11 O 0.01494 0.01326 -0.00206 12 O -0.00663 0.05056 0.04062 13 O 0.04679 0.01893 -0.00937 14 O -0.00023 -0.00209 -0.34420 15 O 0.00090 -0.01147 0.37231 16 O -0.42654 0.00897 -0.68609 17 O 0.42666 0.00902 -0.68587 18 O -0.00387 -0.00459 -0.00529 19 O -0.00099 -0.08012 0.60882 20 O -0.02373 0.00957 -0.04972 21 O 0.02247 0.00939 -0.05404 22 O -0.00134 -0.02058 0.00021 23 O -0.00192 -0.01931 -0.02647 24 O 0.01723 0.01854 -0.00150 25 O -0.02295 0.01675 -0.01163 26 O 0.01824 -0.11634 0.01978 27 O -0.01120 -0.11431 0.03928 28 O -0.00026 -0.01582 -0.33972 29 O 0.00098 -0.02263 0.62335 30 O -0.55620 0.00660 -0.68105 31 O 0.55616 0.00664 -0.68074 32 O 0.00452 0.00553 -0.03552 33 O 0.00227 0.04547 0.30115 34 O -0.01967 0.00761 -0.00600 35 O 0.01868 0.00816 -0.00905 36 O 0.00394 0.09066 0.10594 37 O 0.00314 -0.01983 -0.12188 38 O 0.02024 0.01579 -0.00817 39 O -0.02167 0.02139 -0.00379 40 O 0.00291 0.02020 -0.08270 41 O -0.06131 0.10223 -0.05374 42 O 0.10963 0.10096 -0.04986 43 O 0.00000 -0.15820 1.36674 44 O 0.00016 0.00328 1.50472 45 O 0.00012 0.14886 1.35814 46 Ru 0.00019 0.01315 1.66829 47 Ru -0.00062 0.02054 -2.28548 48 Ru -0.00154 0.04148 0.37390 49 Ru 0.00177 0.09754 -0.30353 50 Ru 0.00790 -0.00419 0.05770 51 Ru -0.00015 0.01270 0.00804 52 Ru 0.00206 -0.02912 0.07032 53 Ru -0.00777 0.02720 -0.03035 54 Ru 0.00006 -0.00857 1.68641 55 Ru -0.00080 0.05192 -2.27423 56 Ru -0.00321 0.00496 0.35509 57 Ru 0.00134 -0.02993 -0.38165 58 Ru -0.00099 -0.06332 -0.01517 59 Ru -0.00000 -0.03189 0.07340 60 Ru 0.01677 -0.00195 0.00078 61 Ru -0.00002 -0.00091 1.68133 62 Ru -0.00057 -0.05962 -2.63670 63 Ru -0.00382 -0.00772 0.42198 64 Ru 0.00100 -0.05391 -0.44689 65 Ru -0.00898 0.00157 -0.06735 66 Ru 0.00274 -0.01334 0.07387 67 Ru -0.01823 -0.07373 0.02973 68 O -0.00055 -0.03888 0.00836 69 O 0.00875 0.00068 -0.01727 70 Ni -0.01622 -0.01549 -0.00103 71 Ni -0.00383 -0.07379 -0.00479 72 O -0.00746 0.03517 -0.01256 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.196336 0.034125 20.172452 ( 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 -0.003850 -0.039830 23.354932 ( 0.0000, 0.0000, 0.0000) 9 O 3.197618 0.005647 22.744550 ( 0.0000, 0.0000, 0.0000) 10 O 1.244018 1.573015 21.424992 ( 0.0000, 0.0000, 0.0000) 11 O 5.147448 1.573261 21.423418 ( 0.0000, 0.0000, 0.0000) 12 O 0.003412 -0.084809 25.722570 ( 0.0000, 0.0000, 0.0000) 13 O 4.449424 1.531823 24.726602 ( 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 3.194231 3.107431 20.171644 ( 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 -0.004484 3.037843 23.441662 ( 0.0000, 0.0000, 0.0000) 23 O 3.194660 3.082591 22.764062 ( 0.0000, 0.0000, 0.0000) 24 O 1.241112 4.674276 21.429510 ( 0.0000, 0.0000, 0.0000) 25 O 5.150487 4.674259 21.424713 ( 0.0000, 0.0000, 0.0000) 26 O 4.435228 4.633395 24.735130 ( 0.0000, 0.0000, 0.0000) 27 O 1.940967 4.635636 24.726218 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195892 6.215926 20.183107 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002730 6.349456 23.279442 ( 0.0000, 0.0000, 0.0000) 37 O 3.198480 6.219205 22.577098 ( 0.0000, 0.0000, 0.0000) 38 O 1.247282 7.806433 21.376352 ( 0.0000, 0.0000, 0.0000) 39 O 5.144107 7.808181 21.372299 ( 0.0000, 0.0000, 0.0000) 40 O -0.000248 6.182630 25.835719 ( 0.0000, 0.0000, 0.0000) 41 O 4.404865 7.731418 24.702922 ( 0.0000, 0.0000, 0.0000) 42 O 1.991051 7.742345 24.698183 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001162 0.025563 21.408143 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195993 1.567285 21.483075 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196734 -0.053898 24.938539 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005306 1.445042 24.577430 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001575 3.126200 21.453969 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195167 4.643838 21.462459 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189603 3.176873 24.918140 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003845 6.242150 21.407508 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196219 7.796637 21.448817 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002511 7.607692 24.703289 ( 0.0000, 0.0000, 0.0000) 68 O 3.176164 3.014422 26.616700 ( 0.0000, 0.0000, 0.0000) 69 O 3.189480 0.004291 26.628195 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.192935 6.189876 24.492097 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.006590 4.594823 24.598844 ( 0.0000, 0.0000, 1.1000) 72 O 1.942400 1.527904 24.720261 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:26:57 -1.58 +inf -517.266135 3 1 +1.7877 iter: 2 09:27:58 -2.10 -2.18 -525.245488 3 1 +2.1680 iter: 3 09:28:59 -2.56 -1.61 -516.573360 3 1 +1.9808 iter: 4 09:29:59 -3.24 -2.70 -516.555689 3 1 +2.0833 iter: 5 09:31:00 -3.63 -2.77 -516.538238 2 1 +2.2725 iter: 6 09:32:01 -3.71 -2.91 -516.517110 2 1 +2.0095 iter: 7 09:33:02 -3.98 -2.99 -516.519274 2 1 +1.8762 iter: 8 09:34:03 -4.48 -2.90 -516.516467 3 1 +1.9983 iter: 9 09:35:03 -4.67 -3.07 -516.516197 2 1 +2.0915 iter: 10 09:36:04 -4.89 -3.15 -516.511942 2 1 +1.9757 iter: 11 09:37:05 -4.71 -3.18 -516.509540 2 1 +1.7933 iter: 12 09:38:05 -4.96 -3.14 -516.510880 2 1 +1.8394 iter: 13 09:39:06 -4.85 -3.24 -516.511090 2 1 +1.8900 iter: 14 09:40:07 -4.63 -3.35 -516.509974 2 1 +1.8531 iter: 15 09:41:07 -4.77 -3.40 -516.510654 2 1 +1.8576 iter: 16 09:42:08 -5.11 -3.29 -516.509994 2 1 +1.8986 iter: 17 09:43:08 -5.16 -3.58 -516.510995 2 1 +1.9474 iter: 18 09:44:08 -5.00 -3.63 -516.508688 2 1 +1.7979 iter: 19 09:45:09 -5.18 -3.67 -516.508976 2 1 +1.7374 iter: 20 09:46:10 -5.73 -3.51 -516.509654 2 1 +1.7765 iter: 21 09:47:11 -5.69 -3.67 -516.510729 2 1 +1.7965 iter: 22 09:48:12 -6.02 -3.71 -516.510944 2 1 +1.7953 iter: 23 09:49:13 -5.90 -3.71 -516.511589 2 1 +1.8083 iter: 24 09:50:14 -5.59 -3.59 -516.510514 2 1 +1.7994 iter: 25 09:51:14 -5.95 -3.86 -516.510213 2 1 +1.8135 iter: 26 09:52:15 -5.91 -3.90 -516.510889 2 1 +1.8113 iter: 27 09:53:16 -5.95 -3.95 -516.510064 2 1 +1.8444 iter: 28 09:54:16 -5.82 -3.91 -516.511056 2 1 +1.8457 iter: 29 09:55:18 -5.49 -3.85 -516.509172 2 1 +1.8866 iter: 30 09:56:19 -5.35 -3.98 -516.511408 2 1 +1.8869 iter: 31 09:57:19 -5.79 -3.95 -516.510420 2 1 +1.9376 iter: 32 09:58:20 -5.30 -4.00 -516.513109 2 1 +1.8848 iter: 33 09:59:22 -5.72 -3.88 -516.512973 2 1 +1.9507 iter: 34 10:00:22 -5.51 -3.88 -516.514236 2 1 +1.8483 iter: 35 10:01:23 -5.71 -3.83 -516.514933 2 1 +1.9098 iter: 36 10:02:24 -5.30 -3.81 -516.516537 2 1 +1.7259 iter: 37 10:03:25 -5.20 -3.58 -516.516430 2 1 +1.8558 iter: 38 10:04:26 -5.46 -3.64 -516.516742 2 1 +1.8132 iter: 39 10:05:27 -5.48 -3.75 -516.515653 2 1 +1.9427 iter: 40 10:06:28 -5.53 -3.77 -516.517258 2 1 +1.9066 iter: 41 10:07:29 -5.59 -3.80 -516.517384 2 1 +2.0065 iter: 42 10:08:30 -5.40 -3.62 -516.518478 2 1 +1.9660 iter: 43 10:09:31 -5.58 -3.76 -516.518003 2 1 +2.0699 iter: 44 10:10:32 -5.24 -3.77 -516.520635 2 1 +1.9554 iter: 45 10:11:33 -5.48 -3.71 -516.521368 2 1 +2.0566 iter: 46 10:12:34 -5.33 -3.68 -516.523746 2 1 +1.9059 iter: 47 10:13:36 -5.24 -3.55 -516.527135 2 1 +2.0513 iter: 48 10:14:36 -5.17 -3.36 -516.526388 2 1 +2.0454 iter: 49 10:15:37 -5.34 -3.57 -516.526686 2 1 +2.1114 iter: 50 10:16:38 -5.33 -3.50 -516.529202 2 1 +2.0796 iter: 51 10:17:39 -5.19 -3.58 -516.533407 2 1 +2.1106 iter: 52 10:18:41 -5.50 -3.34 -516.534136 2 1 +2.0760 iter: 53 10:19:42 -4.86 -3.33 -516.536276 2 1 +1.9557 iter: 54 10:20:43 -5.08 -3.52 -516.537756 3 1 +2.0701 iter: 55 10:21:44 -5.00 -3.31 -516.542097 2 1 +1.9098 iter: 56 10:22:45 -4.88 -3.40 -516.540172 2 1 +2.0619 iter: 57 10:23:46 -4.72 -3.45 -516.555451 3 1 +2.0900 iter: 58 10:24:46 -4.90 -3.03 -516.544392 3 1 +2.0699 iter: 59 10:25:48 -4.94 -3.43 -516.555876 2 1 +2.0395 iter: 60 10:26:49 -4.78 -3.27 -516.540076 2 1 +2.1287 iter: 61 10:27:50 -5.03 -3.55 -516.540774 2 1 +2.1645 iter: 62 10:28:51 -5.22 -3.45 -516.540965 3 1 +2.2277 iter: 63 10:29:52 -5.51 -3.40 -516.539902 2 1 +2.1693