___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node426.cluster Date: Tue Sep 13 05:48:42 2022 Arch: x86_64 Pid: 30457 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2896463.368244 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.17 MiB Calculator: 231.54 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.07 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 510 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197054 0.005828 20.153429 ( 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 -0.001669 0.007136 23.386590 ( 0.0000, 0.0000, 0.0000) 9 O 3.196663 0.002612 22.595452 ( 0.0000, 0.0000, 0.0000) 10 O 1.238094 1.558174 21.421943 ( 0.0000, 0.0000, 0.0000) 11 O 5.155709 1.558838 21.421258 ( 0.0000, 0.0000, 0.0000) 12 O -0.000088 0.063441 25.858070 ( 0.0000, 0.0000, 0.0000) 13 O 4.418872 1.525548 24.677833 ( 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 3.197152 3.123568 20.161526 ( 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 -0.001585 3.086246 23.373860 ( 0.0000, 0.0000, 0.0000) 23 O 3.196554 3.084827 22.745920 ( 0.0000, 0.0000, 0.0000) 24 O 1.251652 4.650367 21.421993 ( 0.0000, 0.0000, 0.0000) 25 O 5.141895 4.649721 21.421256 ( 0.0000, 0.0000, 0.0000) 26 O -0.010462 3.008310 25.838948 ( 0.0000, 0.0000, 0.0000) 27 O 4.415786 4.709885 24.591014 ( 0.0000, 0.0000, 0.0000) 28 O 1.970913 4.711638 24.592143 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197054 6.195596 20.165712 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006803 6.224320 23.306204 ( 0.0000, 0.0000, 0.0000) 38 O 3.195782 6.227179 22.668689 ( 0.0000, 0.0000, 0.0000) 39 O 1.245434 7.774565 21.401583 ( 0.0000, 0.0000, 0.0000) 40 O 5.145524 7.775429 21.399249 ( 0.0000, 0.0000, 0.0000) 41 O -0.012360 6.192315 25.714178 ( 0.0000, 0.0000, 0.0000) 42 O 4.401084 7.773539 24.708143 ( 0.0000, 0.0000, 0.0000) 43 O 1.985804 7.771926 24.706423 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001644 -0.001611 21.445559 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196865 1.591869 21.413500 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193390 -0.015182 24.451026 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003254 1.535112 24.786018 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000619 3.110155 21.457758 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196867 4.664610 21.454804 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193367 3.173069 24.826531 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001603 6.214929 21.452836 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195944 7.732371 21.407171 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193889 6.230186 24.986197 ( 0.0000, 0.0000, 0.0000) 69 O 3.189660 6.154723 26.665479 ( 0.0000, 0.0000, 0.0000) 70 O 3.188908 3.117902 26.522616 ( 0.0000, 0.0000, 0.0000) 71 O 1.968995 1.527758 24.677481 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005110 7.713593 24.590572 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004075 4.690199 24.578924 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:50:05 +0.73 +inf -654.624669 4 1 +0.1952 iter: 2 05:51:07 -0.28 -1.00 -648.646670 35 1 +0.0995 iter: 3 05:52:10 -0.61 -1.00 -669.175392 2 1 +0.1796 iter: 4 05:53:12 -0.67 -0.99 -590.504126 36 1 +0.3724 iter: 5 05:54:14 -0.56 -1.13 -594.824368 35 1 +0.0399 iter: 6 05:55:16 -1.07 -1.10 -560.320017 37 1 +0.1121 iter: 7 05:56:18 -0.98 -1.21 -541.881793 34 1 +0.0896 iter: 8 05:57:20 -1.15 -1.30 -527.940107 4 1 +0.0978 iter: 9 05:58:22 -1.30 -1.41 -526.252066 3 1 +0.0800 iter: 10 05:59:24 -1.99 -1.45 -525.280993 4 1 +0.0596 iter: 11 06:00:26 -1.88 -1.46 -522.074016 4 1 +0.0490 iter: 12 06:01:28 -1.93 -1.54 -521.717942 4 1 +0.0426 iter: 13 06:02:31 -2.16 -1.56 -523.061846 3 1 +0.0319 iter: 14 06:03:32 -2.57 -1.55 -521.935177 3 1 +0.0514 iter: 15 06:04:34 -2.53 -1.58 -521.448990 4 1 +0.0352 iter: 16 06:05:36 -2.34 -1.64 -521.547381 4 1 +0.0412 iter: 17 06:06:38 -2.30 -1.70 -523.197474 4 1 +0.0392 iter: 18 06:07:40 -2.48 -1.72 -522.060075 3 1 +0.0545 iter: 19 06:08:42 -2.83 -1.83 -521.924682 4 1 +0.0322 iter: 20 06:09:44 -2.55 -1.93 -522.065077 4 1 +0.0355 iter: 21 06:10:47 -2.45 -2.07 -522.164608 4 1 +0.0325 iter: 22 06:11:49 -2.85 -2.03 -522.332982 3 1 +0.0610 iter: 23 06:12:51 -3.02 -2.02 -521.918038 3 1 +0.0310 iter: 24 06:13:53 -2.76 -2.06 -521.732308 3 1 +0.0326 iter: 25 06:14:55 -2.89 -2.08 -521.666052 3 1 +0.0309 iter: 26 06:15:57 -3.28 -2.09 -521.783371 3 1 +0.0473 iter: 27 06:16:59 -3.33 -2.06 -521.517558 3 1 +0.0331 iter: 28 06:18:01 -3.28 -2.12 -521.448931 3 1 +0.0363 iter: 29 06:19:03 -3.36 -2.14 -521.388635 3 1 +0.0347 iter: 30 06:20:05 -3.65 -2.16 -521.379813 3 1 +0.0420 iter: 31 06:21:07 -3.70 -2.17 -521.341542 3 1 +0.0337 iter: 32 06:22:09 -3.42 -2.18 -521.259637 3 1 +0.0371 iter: 33 06:23:12 -3.23 -2.25 -521.226830 3 1 +0.0404 iter: 34 06:24:13 -3.34 -2.30 -521.236464 4 1 +0.0341 iter: 35 06:25:15 -3.68 -2.33 -521.212470 2 1 +0.0294 iter: 36 06:26:18 -3.65 -2.35 -521.205206 3 1 +0.0314 iter: 37 06:27:20 -3.37 -2.42 -521.217406 3 1 +0.0313 iter: 38 06:28:21 -3.51 -2.46 -521.258793 3 1 +0.0364 iter: 39 06:29:23 -3.80 -2.43 -521.264786 3 1 +0.0317 iter: 40 06:30:25 -3.93 -2.44 -521.259179 3 1 +0.0328 iter: 41 06:31:27 -3.87 -2.49 -521.270108 3 1 +0.0324 iter: 42 06:32:29 -3.97 -2.50 -521.284324 3 1 +0.0380 iter: 43 06:33:31 -4.31 -2.50 -521.279587 3 1 +0.0363 iter: 44 06:34:33 -4.39 -2.52 -521.274268 2 1 +0.0364 iter: 45 06:35:35 -4.11 -2.54 -521.266818 3 1 +0.0284 iter: 46 06:36:37 -4.06 -2.56 -521.260511 3 1 +0.0224 iter: 47 06:37:39 -4.31 -2.57 -521.260546 3 1 +0.0034 iter: 48 06:38:41 -4.30 -2.57 -521.237146 3 1 +0.0149 iter: 49 06:39:43 -4.04 -2.62 -521.224209 3 1 +0.0016 iter: 50 06:40:45 -3.99 -2.64 -521.210976 3 1 +0.0022 iter: 51 06:41:48 -4.46 -2.66 -521.209816 2 1 -0.0105 iter: 52 06:42:49 -4.26 -2.68 -521.195694 3 1 +0.0098 iter: 53 06:43:51 -4.08 -2.70 -521.186864 3 1 +0.0309 iter: 54 06:44:53 -4.16 -2.73 -521.183261 3 1 +0.0357 iter: 55 06:45:55 -4.70 -2.73 -521.190511 2 1 +0.0414 iter: 56 06:46:57 -4.43 -2.71 -521.176204 3 1 +0.0310 iter: 57 06:47:59 -4.28 -2.77 -521.174476 3 1 +0.0202 iter: 58 06:49:01 -4.37 -2.78 -521.175418 3 1 +0.0211 iter: 59 06:50:03 -4.53 -2.78 -521.194664 2 1 +0.0198 iter: 60 06:51:05 -4.35 -2.70 -521.172676 3 1 +0.0201 iter: 61 06:52:07 -4.28 -2.83 -521.173718 2 1 +0.0187 iter: 62 06:53:09 -4.46 -2.84 -521.174468 3 1 +0.0178 iter: 63 06:54:12 -3.82 -2.86 -521.231892 3 1 +0.0175 iter: 64 06:55:14 -3.80 -2.63 -521.173429 3 1 +0.0184 iter: 65 06:56:16 -4.21 -2.94 -521.166075 3 1 +0.0179 iter: 66 06:57:18 -4.38 -3.14 -521.165600 3 1 +0.0157 iter: 67 06:58:20 -4.59 -3.21 -521.166987 3 1 +0.0141 iter: 68 06:59:22 -5.33 -3.20 -521.164879 2 1 +0.0147 iter: 69 07:00:24 -5.21 -3.31 -521.165100 2 1 +0.0128 iter: 70 07:01:27 -4.90 -3.35 -521.165094 2 1 +0.0118 iter: 71 07:02:29 -5.05 -3.42 -521.164857 3 1 +0.0122 iter: 72 07:03:31 -5.30 -3.44 -521.170430 3 1 +0.0134 iter: 73 07:04:33 -5.10 -3.15 -521.163919 3 1 +0.0130 iter: 74 07:05:34 -5.51 -3.61 -521.163822 2 1 +0.0129 iter: 75 07:06:37 -5.38 -3.63 -521.163605 3 1 +0.0146 iter: 76 07:07:39 -5.82 -3.68 -521.163772 2 1 +0.0170 iter: 77 07:08:40 -5.76 -3.64 -521.163444 3 1 +0.0200 iter: 78 07:09:43 -5.74 -3.77 -521.163365 2 1 +0.0162 iter: 79 07:10:44 -5.95 -3.83 -521.163297 2 1 +0.0171 iter: 80 07:11:47 -6.13 -3.88 -521.163366 2 1 +0.0162 iter: 81 07:12:49 -6.54 -3.82 -521.163216 2 1 +0.0166 iter: 82 07:13:51 -6.55 -3.93 -521.163170 2 1 +0.0178 iter: 83 07:14:53 -6.53 -3.97 -521.163115 2 1 +0.0180 iter: 84 07:15:55 -6.73 -4.01 -521.163139 2 1 +0.0201 Converged after 84 iterations. Dipole moment: (-56.573795, -49.868350, -0.356325) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.017713) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000082) 1 O ( 0.000000, 0.000000, -0.000035) 2 O ( 0.000000, 0.000000, -0.000047) 3 O ( 0.000000, 0.000000, -0.000048) 4 O ( 0.000000, 0.000000, 0.000074) 5 O ( 0.000000, 0.000000, 0.000178) 6 O ( 0.000000, 0.000000, -0.000044) 7 O ( 0.000000, 0.000000, -0.000042) 8 O ( 0.000000, 0.000000, -0.000771) 9 O ( 0.000000, 0.000000, -0.000301) 10 O ( 0.000000, 0.000000, -0.000026) 11 O ( 0.000000, 0.000000, -0.000029) 12 O ( 0.000000, 0.000000, 0.005212) 13 O ( 0.000000, 0.000000, -0.000493) 14 O ( 0.000000, 0.000000, -0.000122) 15 O ( 0.000000, 0.000000, -0.000023) 16 O ( 0.000000, 0.000000, -0.000040) 17 O ( 0.000000, 0.000000, -0.000040) 18 O ( 0.000000, 0.000000, -0.000053) 19 O ( 0.000000, 0.000000, 0.000180) 20 O ( 0.000000, 0.000000, -0.000033) 21 O ( 0.000000, 0.000000, -0.000031) 22 O ( 0.000000, 0.000000, -0.000777) 23 O ( 0.000000, 0.000000, -0.000344) 24 O ( 0.000000, 0.000000, -0.000065) 25 O ( 0.000000, 0.000000, -0.000072) 26 O ( 0.000000, 0.000000, 0.001406) 27 O ( 0.000000, 0.000000, 0.000551) 28 O ( 0.000000, 0.000000, 0.000554) 29 O ( 0.000000, 0.000000, -0.000135) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000059) 32 O ( 0.000000, 0.000000, -0.000060) 33 O ( 0.000000, 0.000000, -0.000040) 34 O ( 0.000000, 0.000000, 0.000112) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000006) 37 O ( 0.000000, 0.000000, 0.000829) 38 O ( 0.000000, 0.000000, -0.000381) 39 O ( 0.000000, 0.000000, -0.000094) 40 O ( 0.000000, 0.000000, -0.000105) 41 O ( 0.000000, 0.000000, -0.001393) 42 O ( 0.000000, 0.000000, -0.000635) 43 O ( 0.000000, 0.000000, -0.000632) 44 O ( 0.000000, 0.000000, 0.000167) 45 O ( 0.000000, 0.000000, 0.000279) 46 O ( 0.000000, 0.000000, 0.000117) 47 Ru ( 0.000000, 0.000000, -0.000947) 48 Ru ( 0.000000, 0.000000, 0.001088) 49 Ru ( 0.000000, 0.000000, -0.000625) 50 Ru ( 0.000000, 0.000000, 0.001530) 51 Ru ( 0.000000, 0.000000, -0.004705) 52 Ru ( 0.000000, 0.000000, 0.000678) 53 Ru ( 0.000000, 0.000000, -0.011711) 54 Ru ( 0.000000, 0.000000, 0.009135) 55 Ru ( 0.000000, 0.000000, -0.001067) 56 Ru ( 0.000000, 0.000000, 0.000621) 57 Ru ( 0.000000, 0.000000, -0.000356) 58 Ru ( 0.000000, 0.000000, 0.000440) 59 Ru ( 0.000000, 0.000000, -0.001884) 60 Ru ( 0.000000, 0.000000, -0.003827) 61 Ru ( 0.000000, 0.000000, 0.003064) 62 Ru ( 0.000000, 0.000000, -0.000783) 63 Ru ( 0.000000, 0.000000, -0.000016) 64 Ru ( 0.000000, 0.000000, -0.000053) 65 Ru ( 0.000000, 0.000000, 0.000326) 66 Ru ( 0.000000, 0.000000, -0.002392) 67 Ru ( 0.000000, 0.000000, 0.001846) 68 Ru ( 0.000000, 0.000000, 0.002202) 69 O ( 0.000000, 0.000000, 0.000422) 70 O ( 0.000000, 0.000000, 0.001007) 71 O ( 0.000000, 0.000000, -0.000484) 72 Ni ( 0.000000, 0.000000, -0.003289) 73 Ni ( 0.000000, 0.000000, 0.023704) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.452589 Potential: -545.481637 External: +0.000000 XC: -384.959842 Entropy (-ST): -0.436097 Local: +24.043800 -------------------------- Free energy: -521.381187 Extrapolated: -521.163139 Dipole-layer corrected work functions: 5.690046, 6.771105 eV Spin contamination: 0.048112 electrons Fermi level: -6.23058 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31726 0.28329 -6.31192 0.27858 0 341 -6.27915 0.24181 -6.27722 0.23922 0 342 -6.24407 0.18903 -6.24344 0.18799 0 343 -6.15900 0.06429 -6.15732 0.06257 1 340 -6.30011 0.26690 -6.29898 0.26569 1 341 -6.22700 0.16071 -6.22711 0.16089 1 342 -6.20760 0.12903 -6.20869 0.13076 1 343 -6.16816 0.07433 -6.16825 0.07444 No gap Forces in eV/Ang: 0 O 0.00048 0.01264 -0.38351 1 O -0.00008 -0.03930 0.44962 2 O -0.46582 0.01646 -0.64659 3 O 0.46569 0.01636 -0.64642 4 O 0.00007 0.00786 0.00390 5 O -0.00144 0.08055 0.44210 6 O 0.01520 0.00674 -0.05399 7 O -0.01537 0.00719 -0.05530 8 O 0.00025 -0.02141 -0.03893 9 O -0.00063 -0.00072 0.00909 10 O -0.01452 -0.01390 0.01680 11 O 0.01647 -0.01396 0.01659 12 O -0.00155 0.00430 -0.02095 13 O 0.01320 0.00608 -0.03159 14 O -0.00053 -0.04054 -0.36378 15 O 0.00020 0.02493 0.49587 16 O -0.46071 -0.01035 -0.65032 17 O 0.46080 -0.01039 -0.65040 18 O -0.00033 -0.05509 0.00829 19 O -0.00068 -0.03680 0.55128 20 O 0.02612 -0.01188 -0.06666 21 O -0.02661 -0.01166 -0.06783 22 O 0.00138 0.00538 -0.02644 23 O -0.00339 -0.04469 -0.02962 24 O -0.00125 -0.00303 -0.00560 25 O 0.00083 -0.00417 -0.00589 26 O -0.00281 -0.01392 -0.01179 27 O 0.00489 -0.02057 0.00716 28 O 0.00015 -0.02435 0.00367 29 O 0.00018 0.02525 -0.35939 30 O 0.00009 0.00135 0.51692 31 O -0.46826 -0.00689 -0.65077 32 O 0.46823 -0.00670 -0.65107 33 O -0.00055 0.04067 -0.00147 34 O -0.00282 -0.06265 0.53341 35 O -0.02252 0.01106 -0.02775 36 O 0.02198 0.01044 -0.02845 37 O -0.00015 0.02947 0.05766 38 O -0.00123 0.01989 -0.03804 39 O 0.00097 -0.00565 -0.00072 40 O -0.00559 -0.00601 -0.00185 41 O 0.00121 0.00087 -0.02448 42 O 0.01535 -0.02566 0.01171 43 O -0.01009 -0.02422 0.01015 44 O -0.00020 0.00433 1.38081 45 O 0.00011 0.01665 1.38335 46 O 0.00002 -0.02152 1.40327 47 Ru 0.00001 -0.00278 1.76735 48 Ru 0.00021 -0.04860 -2.28639 49 Ru 0.00025 0.02448 0.25392 50 Ru 0.00046 -0.00803 -0.31213 51 Ru 0.00212 0.02485 0.01063 52 Ru -0.00127 0.00559 0.01695 53 Ru 0.00641 0.00205 -0.00049 54 Ru -0.00521 0.00412 0.01083 55 Ru -0.00006 -0.01436 1.73463 56 Ru -0.00040 0.01843 -2.29960 57 Ru -0.00108 0.03703 0.18207 58 Ru 0.00080 0.02459 -0.32205 59 Ru -0.00122 -0.01479 -0.00122 60 Ru 0.00032 0.00185 -0.02472 61 Ru 0.00947 0.03383 0.00249 62 Ru 0.00001 0.02090 1.74762 63 Ru 0.00016 0.04072 -2.26623 64 Ru -0.00039 -0.07267 0.15403 65 Ru 0.00024 -0.00918 -0.36673 66 Ru 0.00220 0.00310 -0.01821 67 Ru -0.00088 0.02029 0.00212 68 Ru -0.00769 -0.02907 -0.01257 69 O 0.00462 -0.00862 0.00667 70 O -0.00113 -0.05534 -0.02029 71 O -0.01974 -0.01713 -0.03171 72 Ni 0.00244 0.00480 -0.01008 73 Ni -0.00194 0.00658 0.00078 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197055 0.005940 20.153485 ( 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 -0.001665 0.006830 23.386034 ( 0.0000, 0.0000, 0.0000) 9 O 3.196654 0.002602 22.595581 ( 0.0000, 0.0000, 0.0000) 10 O 1.237887 1.557976 21.422183 ( 0.0000, 0.0000, 0.0000) 11 O 5.155944 1.558639 21.421495 ( 0.0000, 0.0000, 0.0000) 12 O -0.000110 0.063502 25.857771 ( 0.0000, 0.0000, 0.0000) 13 O 4.419061 1.525635 24.677381 ( 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 3.197147 3.122781 20.161644 ( 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 -0.001566 3.086323 23.373482 ( 0.0000, 0.0000, 0.0000) 23 O 3.196505 3.084189 22.745497 ( 0.0000, 0.0000, 0.0000) 24 O 1.251634 4.650323 21.421913 ( 0.0000, 0.0000, 0.0000) 25 O 5.141907 4.649662 21.421172 ( 0.0000, 0.0000, 0.0000) 26 O -0.010502 3.008111 25.838780 ( 0.0000, 0.0000, 0.0000) 27 O 4.415855 4.709591 24.591116 ( 0.0000, 0.0000, 0.0000) 28 O 1.970916 4.711290 24.592196 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197046 6.196176 20.165691 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006805 6.224741 23.307027 ( 0.0000, 0.0000, 0.0000) 38 O 3.195764 6.227463 22.668146 ( 0.0000, 0.0000, 0.0000) 39 O 1.245448 7.774484 21.401573 ( 0.0000, 0.0000, 0.0000) 40 O 5.145444 7.775343 21.399222 ( 0.0000, 0.0000, 0.0000) 41 O -0.012342 6.192328 25.713828 ( 0.0000, 0.0000, 0.0000) 42 O 4.401303 7.773172 24.708310 ( 0.0000, 0.0000, 0.0000) 43 O 1.985660 7.771580 24.706568 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001614 -0.001256 21.445711 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196847 1.591949 21.413742 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193481 -0.015153 24.451019 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003328 1.535171 24.786173 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000636 3.109944 21.457741 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196871 4.664636 21.454451 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193503 3.173552 24.826567 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001572 6.214974 21.452576 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195931 7.732661 21.407202 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193779 6.229771 24.986017 ( 0.0000, 0.0000, 0.0000) 69 O 3.189726 6.154599 26.665574 ( 0.0000, 0.0000, 0.0000) 70 O 3.188892 3.117112 26.522326 ( 0.0000, 0.0000, 0.0000) 71 O 1.968713 1.527513 24.677028 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005075 7.713662 24.590428 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004103 4.690293 24.578935 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:18:15 -3.29 +inf -523.615992 3 1 +0.0407 iter: 2 07:19:18 -1.82 -1.87 -562.806748 4 1 +0.0246 iter: 3 07:20:20 -2.25 -1.34 -522.561611 4 1 +0.0285 iter: 4 07:21:22 -2.61 -2.08 -521.284438 3 1 +0.0346 iter: 5 07:22:24 -2.92 -2.62 -521.185093 3 1 +0.0270 iter: 6 07:23:27 -3.95 -2.95 -521.171168 2 1 +0.0279 iter: 7 07:24:29 -4.41 -3.27 -521.168714 3 1 +0.0299 iter: 8 07:25:31 -4.57 -3.36 -521.165833 3 1 +0.0315 iter: 9 07:26:33 -5.32 -3.51 -521.164645 2 1 +0.0252 iter: 10 07:27:35 -5.58 -3.71 -521.164059 1 1 +0.0244 iter: 11 07:28:38 -5.77 -3.83 -521.163933 2 1 +0.0239 iter: 12 07:29:40 -6.50 -3.83 -521.163830 2 1 +0.0252 iter: 13 07:30:42 -6.40 -3.94 -521.163834 2 1 +0.0215 iter: 14 07:31:44 -6.34 -3.88 -521.163751 2 1 +0.0178 iter: 15 07:32:47 -6.41 -3.96 -521.163684 2 1 +0.0169 iter: 16 07:33:49 -6.26 -4.11 -521.163539 2 1 +0.0219 Converged after 16 iterations. Dipole moment: (-56.573180, -49.879357, -0.351350) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.019143) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000048) 1 O ( 0.000000, 0.000000, -0.000025) 2 O ( 0.000000, 0.000000, -0.000050) 3 O ( 0.000000, 0.000000, -0.000051) 4 O ( 0.000000, 0.000000, 0.000055) 5 O ( 0.000000, 0.000000, 0.000166) 6 O ( 0.000000, 0.000000, -0.000047) 7 O ( 0.000000, 0.000000, -0.000045) 8 O ( 0.000000, 0.000000, -0.000795) 9 O ( 0.000000, 0.000000, -0.000229) 10 O ( 0.000000, 0.000000, 0.000011) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, 0.003993) 13 O ( 0.000000, 0.000000, -0.000347) 14 O ( 0.000000, 0.000000, -0.000109) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000041) 17 O ( 0.000000, 0.000000, -0.000041) 18 O ( 0.000000, 0.000000, -0.000034) 19 O ( 0.000000, 0.000000, 0.000142) 20 O ( 0.000000, 0.000000, -0.000032) 21 O ( 0.000000, 0.000000, -0.000029) 22 O ( 0.000000, 0.000000, -0.000702) 23 O ( 0.000000, 0.000000, -0.000259) 24 O ( 0.000000, 0.000000, -0.000079) 25 O ( 0.000000, 0.000000, -0.000088) 26 O ( 0.000000, 0.000000, 0.000792) 27 O ( 0.000000, 0.000000, 0.000608) 28 O ( 0.000000, 0.000000, 0.000613) 29 O ( 0.000000, 0.000000, -0.000122) 30 O ( 0.000000, 0.000000, 0.000021) 31 O ( 0.000000, 0.000000, -0.000058) 32 O ( 0.000000, 0.000000, -0.000058) 33 O ( 0.000000, 0.000000, -0.000032) 34 O ( 0.000000, 0.000000, 0.000086) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000006) 37 O ( 0.000000, 0.000000, 0.000888) 38 O ( 0.000000, 0.000000, -0.000311) 39 O ( 0.000000, 0.000000, -0.000070) 40 O ( 0.000000, 0.000000, -0.000084) 41 O ( 0.000000, 0.000000, -0.001106) 42 O ( 0.000000, 0.000000, -0.000551) 43 O ( 0.000000, 0.000000, -0.000546) 44 O ( 0.000000, 0.000000, 0.000225) 45 O ( 0.000000, 0.000000, 0.000302) 46 O ( 0.000000, 0.000000, 0.000137) 47 Ru ( 0.000000, 0.000000, -0.000807) 48 Ru ( 0.000000, 0.000000, 0.001384) 49 Ru ( 0.000000, 0.000000, -0.000727) 50 Ru ( 0.000000, 0.000000, 0.001339) 51 Ru ( 0.000000, 0.000000, -0.003810) 52 Ru ( 0.000000, 0.000000, 0.000720) 53 Ru ( 0.000000, 0.000000, -0.009127) 54 Ru ( 0.000000, 0.000000, 0.005161) 55 Ru ( 0.000000, 0.000000, -0.001121) 56 Ru ( 0.000000, 0.000000, 0.000514) 57 Ru ( 0.000000, 0.000000, -0.000300) 58 Ru ( 0.000000, 0.000000, 0.000477) 59 Ru ( 0.000000, 0.000000, -0.002018) 60 Ru ( 0.000000, 0.000000, -0.002980) 61 Ru ( 0.000000, 0.000000, 0.003238) 62 Ru ( 0.000000, 0.000000, -0.000711) 63 Ru ( 0.000000, 0.000000, 0.000267) 64 Ru ( 0.000000, 0.000000, -0.000205) 65 Ru ( 0.000000, 0.000000, 0.000297) 66 Ru ( 0.000000, 0.000000, -0.002886) 67 Ru ( 0.000000, 0.000000, 0.001712) 68 Ru ( 0.000000, 0.000000, 0.002424) 69 O ( 0.000000, 0.000000, 0.000565) 70 O ( 0.000000, 0.000000, 0.000999) 71 O ( 0.000000, 0.000000, -0.000339) 72 Ni ( 0.000000, 0.000000, -0.003025) 73 Ni ( 0.000000, 0.000000, 0.025323) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.620668 Potential: -544.701180 External: +0.000000 XC: -384.834713 Entropy (-ST): -0.435856 Local: +23.969614 -------------------------- Free energy: -521.381467 Extrapolated: -521.163539 Dipole-layer corrected work functions: 5.703449, 6.769414 eV Spin contamination: 0.044353 electrons Fermi level: -6.23643 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32398 0.28403 -6.31839 0.27914 0 341 -6.28471 0.24141 -6.28305 0.23918 0 342 -6.25043 0.18985 -6.24978 0.18878 0 343 -6.16425 0.06366 -6.16276 0.06214 1 340 -6.30518 0.26606 -6.30412 0.26492 1 341 -6.23235 0.15987 -6.23241 0.15997 1 342 -6.21335 0.12886 -6.21406 0.12999 1 343 -6.17415 0.07448 -6.17407 0.07439 No gap Forces in eV/Ang: 0 O 0.00047 0.01177 -0.37083 1 O -0.00007 -0.03921 0.44445 2 O -0.46775 0.01620 -0.69353 3 O 0.46763 0.01610 -0.69335 4 O 0.00001 0.00776 0.00155 5 O -0.00144 0.08258 0.43957 6 O 0.01224 0.00648 -0.05866 7 O -0.01241 0.00691 -0.06000 8 O -0.00081 -0.03738 -0.03317 9 O -0.00037 -0.01050 -0.00944 10 O -0.00762 -0.01778 0.00700 11 O 0.00963 -0.01702 0.00646 12 O -0.00219 0.01480 -0.02562 13 O 0.00822 0.00013 -0.01795 14 O -0.00046 -0.03972 -0.35165 15 O 0.00021 0.02387 0.48971 16 O -0.46322 -0.01025 -0.69747 17 O 0.46330 -0.01029 -0.69755 18 O -0.00030 -0.06085 -0.00287 19 O -0.00075 -0.03786 0.54984 20 O 0.02205 -0.01226 -0.06988 21 O -0.02253 -0.01201 -0.07108 22 O 0.00158 0.01630 -0.01966 23 O -0.00373 -0.04772 -0.02147 24 O -0.00380 -0.00120 -0.00146 25 O 0.00328 -0.00330 -0.00167 26 O -0.00276 -0.03499 -0.01504 27 O -0.00997 -0.01611 0.00342 28 O 0.01520 -0.01550 -0.00011 29 O 0.00019 0.02494 -0.34759 30 O 0.00010 0.00193 0.50939 31 O -0.47044 -0.00679 -0.69784 32 O 0.47043 -0.00660 -0.69814 33 O -0.00075 0.03958 -0.01125 34 O -0.00281 -0.06395 0.53300 35 O -0.02557 0.01198 -0.03363 36 O 0.02504 0.01135 -0.03429 37 O -0.00172 0.03743 0.04579 38 O -0.00088 0.02117 -0.03127 39 O -0.00179 -0.00498 0.00350 40 O -0.00360 -0.00519 0.00209 41 O 0.00130 0.00421 -0.02038 42 O 0.00522 -0.02878 0.02836 43 O 0.00020 -0.03183 0.02669 44 O -0.00019 0.00412 1.36064 45 O 0.00011 0.01620 1.36376 46 O 0.00004 -0.02096 1.38360 47 Ru 0.00002 -0.00245 1.70804 48 Ru 0.00019 -0.04808 -2.35242 49 Ru 0.00028 0.02520 0.25320 50 Ru 0.00042 -0.00810 -0.31318 51 Ru 0.00077 -0.00595 -0.00013 52 Ru -0.00082 -0.00710 -0.00145 53 Ru 0.00367 -0.00250 0.01319 54 Ru -0.00168 0.00262 -0.00279 55 Ru -0.00007 -0.01437 1.67525 56 Ru -0.00041 0.01947 -2.36514 57 Ru -0.00110 0.03530 0.18070 58 Ru 0.00073 0.02358 -0.32237 59 Ru -0.00042 0.00439 -0.00795 60 Ru 0.00001 0.00829 -0.01552 61 Ru 0.00586 0.01737 0.00446 62 Ru -0.00000 0.02071 1.68839 63 Ru 0.00015 0.03906 -2.33186 64 Ru -0.00040 -0.07267 0.15012 65 Ru 0.00014 -0.00795 -0.36771 66 Ru 0.00101 0.00388 -0.00722 67 Ru -0.00043 0.01008 -0.00025 68 Ru -0.00448 -0.01018 0.00912 69 O 0.00520 -0.00006 -0.01623 70 O 0.00037 -0.07354 -0.03045 71 O -0.01231 -0.02850 -0.01667 72 Ni 0.00205 0.00230 -0.00715 73 Ni -0.00101 0.00485 -0.00213 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197069 0.008203 20.154374 ( 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 -0.001700 -0.000990 23.375362 ( 0.0000, 0.0000, 0.0000) 9 O 3.196498 0.001398 22.596320 ( 0.0000, 0.0000, 0.0000) 10 O 1.234391 1.553560 21.426042 ( 0.0000, 0.0000, 0.0000) 11 O 5.160010 1.554291 21.425259 ( 0.0000, 0.0000, 0.0000) 12 O -0.000624 0.065817 25.851236 ( 0.0000, 0.0000, 0.0000) 13 O 4.422371 1.526786 24.669637 ( 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 3.197054 3.106262 20.162903 ( 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 -0.001147 3.088991 23.366528 ( 0.0000, 0.0000, 0.0000) 23 O 3.195490 3.070956 22.737762 ( 0.0000, 0.0000, 0.0000) 24 O 1.251013 4.649634 21.420715 ( 0.0000, 0.0000, 0.0000) 25 O 5.142398 4.648545 21.419899 ( 0.0000, 0.0000, 0.0000) 26 O -0.011309 3.001938 25.835038 ( 0.0000, 0.0000, 0.0000) 27 O 4.415754 4.704098 24.592806 ( 0.0000, 0.0000, 0.0000) 28 O 1.972495 4.705149 24.592872 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196868 6.207827 20.164269 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007008 6.234075 23.322492 ( 0.0000, 0.0000, 0.0000) 38 O 3.195444 6.233347 22.657834 ( 0.0000, 0.0000, 0.0000) 39 O 1.245447 7.772918 21.401794 ( 0.0000, 0.0000, 0.0000) 40 O 5.144031 7.773690 21.399089 ( 0.0000, 0.0000, 0.0000) 41 O -0.011984 6.192919 25.707167 ( 0.0000, 0.0000, 0.0000) 42 O 4.404710 7.765432 24.713394 ( 0.0000, 0.0000, 0.0000) 43 O 1.983791 7.763799 24.711191 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001139 0.002789 21.447688 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196524 1.592272 21.416768 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195056 -0.015024 24.452273 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004476 1.536208 24.787915 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000908 3.107622 21.456702 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196932 4.665827 21.448241 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195874 3.181658 24.827488 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001057 6.215950 21.448431 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195722 7.737487 21.407574 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191884 6.223290 24.984594 ( 0.0000, 0.0000, 0.0000) 69 O 3.191122 6.152978 26.665168 ( 0.0000, 0.0000, 0.0000) 70 O 3.188719 3.099251 26.515422 ( 0.0000, 0.0000, 0.0000) 71 O 1.963761 1.521400 24.669390 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004409 7.714794 24.587811 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004569 4.692019 24.578864 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:36:09 -2.17 +inf -524.586490 4 1 +0.0004 iter: 2 07:37:11 -1.75 -1.85 -566.387962 4 1 -0.0082 iter: 3 07:38:14 -1.91 -1.34 -521.998655 4 1 +0.0165 iter: 4 07:39:16 -3.00 -2.13 -521.225374 3 1 +0.0143 iter: 5 07:40:18 -3.68 -2.67 -521.184235 3 1 +0.0161 iter: 6 07:41:20 -3.90 -2.85 -521.162946 2 1 +0.0213 iter: 7 07:42:23 -4.06 -3.06 -521.160842 2 1 +0.0249 iter: 8 07:43:25 -4.73 -3.08 -521.160709 2 1 +0.0272 iter: 9 07:44:27 -4.92 -3.03 -521.154447 2 1 +0.0250 iter: 10 07:45:29 -4.93 -3.25 -521.153017 2 1 +0.0184 iter: 11 07:46:31 -5.04 -3.30 -521.152387 2 1 +0.0194 iter: 12 07:47:33 -5.53 -3.33 -521.153316 2 1 +0.0196 iter: 13 07:48:36 -5.23 -3.24 -521.151605 2 1 +0.0180 iter: 14 07:49:38 -4.91 -3.39 -521.151143 2 1 +0.0175 iter: 15 07:50:40 -4.90 -3.45 -521.151053 2 1 +0.0163 iter: 16 07:51:42 -5.02 -3.49 -521.161350 2 1 +0.0159 iter: 17 07:52:44 -5.02 -3.04 -521.150429 3 1 +0.0165 iter: 18 07:53:46 -5.38 -3.66 -521.150153 2 1 +0.0170 iter: 19 07:54:48 -5.55 -3.77 -521.150002 2 1 +0.0166 iter: 20 07:55:50 -5.66 -3.85 -521.150349 2 1 +0.0159 iter: 21 07:56:52 -6.11 -3.63 -521.149979 2 1 +0.0177 iter: 22 07:57:54 -6.40 -3.86 -521.149896 2 1 +0.0151 iter: 23 07:58:57 -6.41 -3.97 -521.149892 2 1 +0.0158 iter: 24 07:59:59 -6.67 -4.01 -521.149884 2 1 +0.0144 Converged after 24 iterations. Dipole moment: (-56.520083, -49.692620, -0.343042) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.014843) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000137) 1 O ( 0.000000, 0.000000, -0.000110) 2 O ( 0.000000, 0.000000, -0.000108) 3 O ( 0.000000, 0.000000, -0.000109) 4 O ( 0.000000, 0.000000, 0.000062) 5 O ( 0.000000, 0.000000, 0.000224) 6 O ( 0.000000, 0.000000, -0.000048) 7 O ( 0.000000, 0.000000, -0.000045) 8 O ( 0.000000, 0.000000, -0.000889) 9 O ( 0.000000, 0.000000, -0.000261) 10 O ( 0.000000, 0.000000, -0.000007) 11 O ( 0.000000, 0.000000, -0.000009) 12 O ( 0.000000, 0.000000, 0.005057) 13 O ( 0.000000, 0.000000, -0.000405) 14 O ( 0.000000, 0.000000, -0.000176) 15 O ( 0.000000, 0.000000, -0.000099) 16 O ( 0.000000, 0.000000, -0.000100) 17 O ( 0.000000, 0.000000, -0.000100) 18 O ( 0.000000, 0.000000, -0.000028) 19 O ( 0.000000, 0.000000, 0.000187) 20 O ( 0.000000, 0.000000, -0.000038) 21 O ( 0.000000, 0.000000, -0.000035) 22 O ( 0.000000, 0.000000, -0.000925) 23 O ( 0.000000, 0.000000, -0.000320) 24 O ( 0.000000, 0.000000, -0.000075) 25 O ( 0.000000, 0.000000, -0.000084) 26 O ( 0.000000, 0.000000, 0.002101) 27 O ( 0.000000, 0.000000, 0.000609) 28 O ( 0.000000, 0.000000, 0.000608) 29 O ( 0.000000, 0.000000, -0.000174) 30 O ( 0.000000, 0.000000, -0.000096) 31 O ( 0.000000, 0.000000, -0.000123) 32 O ( 0.000000, 0.000000, -0.000123) 33 O ( 0.000000, 0.000000, -0.000009) 34 O ( 0.000000, 0.000000, 0.000124) 35 O ( 0.000000, 0.000000, -0.000016) 36 O ( 0.000000, 0.000000, -0.000015) 37 O ( 0.000000, 0.000000, 0.000780) 38 O ( 0.000000, 0.000000, -0.000382) 39 O ( 0.000000, 0.000000, -0.000067) 40 O ( 0.000000, 0.000000, -0.000077) 41 O ( 0.000000, 0.000000, -0.001179) 42 O ( 0.000000, 0.000000, -0.000633) 43 O ( 0.000000, 0.000000, -0.000626) 44 O ( 0.000000, 0.000000, -0.000172) 45 O ( 0.000000, 0.000000, -0.000012) 46 O ( 0.000000, 0.000000, 0.000051) 47 Ru ( 0.000000, 0.000000, -0.001569) 48 Ru ( 0.000000, 0.000000, -0.001264) 49 Ru ( 0.000000, 0.000000, -0.000654) 50 Ru ( 0.000000, 0.000000, 0.001596) 51 Ru ( 0.000000, 0.000000, -0.003851) 52 Ru ( 0.000000, 0.000000, 0.000397) 53 Ru ( 0.000000, 0.000000, -0.010433) 54 Ru ( 0.000000, 0.000000, 0.010458) 55 Ru ( 0.000000, 0.000000, -0.001781) 56 Ru ( 0.000000, 0.000000, 0.000700) 57 Ru ( 0.000000, 0.000000, -0.000379) 58 Ru ( 0.000000, 0.000000, 0.000612) 59 Ru ( 0.000000, 0.000000, -0.002767) 60 Ru ( 0.000000, 0.000000, -0.002558) 61 Ru ( 0.000000, 0.000000, 0.003499) 62 Ru ( 0.000000, 0.000000, -0.001656) 63 Ru ( 0.000000, 0.000000, -0.000533) 64 Ru ( 0.000000, 0.000000, -0.000206) 65 Ru ( 0.000000, 0.000000, 0.000285) 66 Ru ( 0.000000, 0.000000, -0.002752) 67 Ru ( 0.000000, 0.000000, 0.001644) 68 Ru ( 0.000000, 0.000000, 0.002435) 69 O ( 0.000000, 0.000000, 0.000619) 70 O ( 0.000000, 0.000000, 0.001130) 71 O ( 0.000000, 0.000000, -0.000413) 72 Ni ( 0.000000, 0.000000, -0.004756) 73 Ni ( 0.000000, 0.000000, 0.024086) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +386.629999 Potential: -546.250093 External: +0.000000 XC: -385.261406 Entropy (-ST): -0.435377 Local: +23.949304 -------------------------- Free energy: -521.367572 Extrapolated: -521.149884 Dipole-layer corrected work functions: 5.700543, 6.741304 eV Spin contamination: 0.052292 electrons Fermi level: -6.22092 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30749 0.28319 -6.30214 0.27847 0 341 -6.26929 0.24153 -6.26850 0.24048 0 342 -6.23659 0.19256 -6.23609 0.19176 0 343 -6.14988 0.06485 -6.14784 0.06273 1 340 -6.28904 0.26537 -6.28897 0.26531 1 341 -6.21730 0.16062 -6.21774 0.16137 1 342 -6.19609 0.12611 -6.19741 0.12819 1 343 -6.15835 0.07415 -6.15861 0.07445 No gap Forces in eV/Ang: 0 O 0.00086 0.00778 -0.36486 1 O -0.00006 -0.03931 0.43447 2 O -0.46701 0.01649 -0.68970 3 O 0.46698 0.01630 -0.68961 4 O -0.00215 0.01679 -0.02639 5 O 0.00048 0.08772 0.46094 6 O 0.02063 -0.00105 -0.07104 7 O -0.02070 -0.00125 -0.07229 8 O -0.02228 0.11997 0.28546 9 O 0.00603 0.00997 0.03066 10 O 0.09984 0.05784 -0.02282 11 O -0.12554 0.05925 -0.02221 12 O -0.00857 -0.10287 0.09091 13 O -0.05460 -0.00985 0.04561 14 O -0.00047 -0.03480 -0.34516 15 O 0.00021 0.01554 0.49718 16 O -0.46195 -0.01121 -0.69641 17 O 0.46192 -0.01131 -0.69649 18 O -0.00075 0.26744 -0.08126 19 O -0.00129 -0.05361 0.55362 20 O 0.00522 -0.01523 -0.03559 21 O -0.00578 -0.01441 -0.03698 22 O -0.00414 -0.00267 0.16801 23 O 0.00479 0.28846 0.15130 24 O 0.02130 0.03775 0.00879 25 O -0.01739 0.04714 0.01363 26 O -0.00269 0.14294 0.13600 27 O 0.03264 0.09489 -0.05028 28 O -0.07445 0.10875 -0.05012 29 O 0.00030 0.02474 -0.33423 30 O 0.00039 0.00652 0.51182 31 O -0.47064 -0.00612 -0.69493 32 O 0.47076 -0.00581 -0.69516 33 O -0.00100 -0.12894 -0.03567 34 O -0.00140 -0.06881 0.49487 35 O -0.02394 0.02005 -0.04223 36 O 0.02317 0.01938 -0.04215 37 O -0.02380 -0.18048 -0.53328 38 O 0.00638 -0.13882 0.16193 39 O -0.02736 0.07183 -0.01394 40 O 0.05580 0.07178 -0.01361 41 O 0.00554 -0.00130 0.21765 42 O -0.14671 0.14307 -0.02687 43 O 0.12138 0.11011 -0.03102 44 O -0.00012 0.00552 1.36398 45 O 0.00050 0.01422 1.35803 46 O -0.00003 -0.01757 1.37943 47 Ru 0.00002 -0.00447 1.73243 48 Ru -0.00015 -0.04010 -2.34314 49 Ru 0.00015 0.02551 0.25969 50 Ru 0.00006 -0.01435 -0.31288 51 Ru -0.02014 -0.30899 -0.13622 52 Ru 0.01124 -0.23677 -0.04684 53 Ru -0.00641 -0.17130 0.06256 54 Ru 0.03137 -0.07885 -0.30736 55 Ru 0.00003 -0.01282 1.69774 56 Ru -0.00056 0.02137 -2.36466 57 Ru -0.00117 0.01647 0.18696 58 Ru 0.00045 0.02093 -0.32960 59 Ru 0.01099 0.07591 -0.04918 60 Ru -0.00447 -0.03390 0.00381 61 Ru -0.05452 -0.26845 -0.37482 62 Ru -0.00009 0.02112 1.71648 63 Ru 0.00001 0.03091 -2.32569 64 Ru -0.00097 -0.06529 0.13463 65 Ru -0.00051 0.00024 -0.36539 66 Ru -0.02170 -0.03085 0.32720 67 Ru -0.00568 0.03127 -0.05616 68 Ru 0.04528 0.16826 0.04622 69 O -0.00801 -0.02030 -0.01997 70 O -0.00907 -0.02839 0.26514 71 O 0.11905 0.10922 0.04956 72 Ni -0.00693 0.02332 0.03145 73 Ni 0.01993 -0.05021 -0.08854 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197054 0.006480 20.153630 ( 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 -0.001719 0.005386 23.384274 ( 0.0000, 0.0000, 0.0000) 9 O 3.196632 0.002376 22.595851 ( 0.0000, 0.0000, 0.0000) 10 O 1.237314 1.557128 21.423011 ( 0.0000, 0.0000, 0.0000) 11 O 5.156588 1.557808 21.422304 ( 0.0000, 0.0000, 0.0000) 12 O -0.000242 0.063770 25.856526 ( 0.0000, 0.0000, 0.0000) 13 O 4.419688 1.525882 24.675731 ( 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 3.197125 3.119704 20.161769 ( 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 -0.001482 3.086888 23.372289 ( 0.0000, 0.0000, 0.0000) 23 O 3.196291 3.081883 22.744091 ( 0.0000, 0.0000, 0.0000) 24 O 1.251548 4.650249 21.421657 ( 0.0000, 0.0000, 0.0000) 25 O 5.141973 4.649515 21.420910 ( 0.0000, 0.0000, 0.0000) 26 O -0.010688 3.007094 25.838252 ( 0.0000, 0.0000, 0.0000) 27 O 4.415935 4.708568 24.591389 ( 0.0000, 0.0000, 0.0000) 28 O 1.971073 4.710144 24.592244 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197005 6.198488 20.165316 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006899 6.226406 23.309324 ( 0.0000, 0.0000, 0.0000) 38 O 3.195706 6.228466 22.666193 ( 0.0000, 0.0000, 0.0000) 39 O 1.245394 7.774292 21.401583 ( 0.0000, 0.0000, 0.0000) 40 O 5.145248 7.775131 21.399155 ( 0.0000, 0.0000, 0.0000) 41 O -0.012251 6.192450 25.712815 ( 0.0000, 0.0000, 0.0000) 42 O 4.401761 7.771770 24.709348 ( 0.0000, 0.0000, 0.0000) 43 O 1.985489 7.770106 24.707495 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001549 -0.000970 21.445875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196799 1.591528 21.414350 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193823 -0.015490 24.451407 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003522 1.535232 24.785915 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000674 3.109554 21.457416 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196876 4.664814 21.453060 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193918 3.174801 24.825947 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001502 6.215122 21.452348 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195871 7.733823 21.407166 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193450 6.228659 24.985757 ( 0.0000, 0.0000, 0.0000) 69 O 3.190018 6.154177 26.665487 ( 0.0000, 0.0000, 0.0000) 70 O 3.188831 3.113115 26.521391 ( 0.0000, 0.0000, 0.0000) 71 O 1.967857 1.526416 24.675407 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004941 7.713970 24.589909 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004165 4.690571 24.578731 ( 0.0000, 0.0000, 1.1000) 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 08:02:18 -2.38 +inf -521.496029 3 1 +0.0264 iter: 2 08:03:21 -2.66 -2.35 -526.025226 3 1 +0.0362 iter: 3 08:04:23 -3.00 -1.71 -521.199921 3 1 +0.0192 iter: 4 08:05:25 -3.70 -2.83 -521.177522 3 1 +0.0173 iter: 5 08:06:27 -4.17 -3.03 -521.172534 2 1 +0.0138 iter: 6 08:07:30 -4.14 -3.12 -521.177271 3 1 +0.0172 iter: 7 08:08:32 -4.98 -2.99 -521.167714 2 1 +0.0119 iter: 8 08:09:34 -5.17 -3.29 -521.166622 2 1 +0.0128 iter: 9 08:10:36 -5.11 -3.36 -521.166005 2 1 +0.0100 iter: 10 08:11:38 -5.25 -3.39 -521.165686 2 1 +0.0208 iter: 11 08:12:41 -5.17 -3.40 -521.175405 2 1 +0.0214 iter: 12 08:13:43 -5.04 -3.02 -521.165028 3 1 +0.0209 iter: 13 08:14:45 -5.24 -3.53 -521.164701 2 1 +0.0211 iter: 14 08:15:48 -5.27 -3.65 -521.164481 2 1 +0.0209 iter: 15 08:16:50 -5.20 -3.79 -521.164704 2 1 +0.0204 iter: 16 08:17:52 -5.71 -3.62 -521.164767 2 1 +0.0218 iter: 17 08:18:54 -5.72 -3.64 -521.164252 2 1 +0.0222 iter: 18 08:19:56 -5.70 -3.94 -521.164241 2 1 +0.0212 iter: 19 08:20:59 -6.12 -3.98 -521.164230 2 1 +0.0176 iter: 20 08:22:01 -6.18 -4.03 -521.164788 2 1 +0.0158 Converged after 20 iterations. Dipole moment: (-56.554689, -49.796793, -0.356066) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.016429) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000184) 1 O ( 0.000000, 0.000000, -0.000134) 2 O ( 0.000000, 0.000000, -0.000148) 3 O ( 0.000000, 0.000000, -0.000149) 4 O ( 0.000000, 0.000000, 0.000088) 5 O ( 0.000000, 0.000000, 0.000269) 6 O ( 0.000000, 0.000000, -0.000056) 7 O ( 0.000000, 0.000000, -0.000053) 8 O ( 0.000000, 0.000000, -0.001103) 9 O ( 0.000000, 0.000000, -0.000311) 10 O ( 0.000000, 0.000000, -0.000019) 11 O ( 0.000000, 0.000000, -0.000021) 12 O ( 0.000000, 0.000000, 0.005976) 13 O ( 0.000000, 0.000000, -0.000533) 14 O ( 0.000000, 0.000000, -0.000242) 15 O ( 0.000000, 0.000000, -0.000108) 16 O ( 0.000000, 0.000000, -0.000147) 17 O ( 0.000000, 0.000000, -0.000148) 18 O ( 0.000000, 0.000000, -0.000043) 19 O ( 0.000000, 0.000000, 0.000246) 20 O ( 0.000000, 0.000000, -0.000044) 21 O ( 0.000000, 0.000000, -0.000041) 22 O ( 0.000000, 0.000000, -0.001107) 23 O ( 0.000000, 0.000000, -0.000529) 24 O ( 0.000000, 0.000000, -0.000086) 25 O ( 0.000000, 0.000000, -0.000095) 26 O ( 0.000000, 0.000000, 0.002918) 27 O ( 0.000000, 0.000000, 0.000601) 28 O ( 0.000000, 0.000000, 0.000600) 29 O ( 0.000000, 0.000000, -0.000233) 30 O ( 0.000000, 0.000000, -0.000106) 31 O ( 0.000000, 0.000000, -0.000168) 32 O ( 0.000000, 0.000000, -0.000168) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000170) 35 O ( 0.000000, 0.000000, -0.000024) 36 O ( 0.000000, 0.000000, -0.000023) 37 O ( 0.000000, 0.000000, 0.000718) 38 O ( 0.000000, 0.000000, -0.000465) 39 O ( 0.000000, 0.000000, -0.000069) 40 O ( 0.000000, 0.000000, -0.000081) 41 O ( 0.000000, 0.000000, -0.001383) 42 O ( 0.000000, 0.000000, -0.000742) 43 O ( 0.000000, 0.000000, -0.000737) 44 O ( 0.000000, 0.000000, -0.000054) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.002213) 48 Ru ( 0.000000, 0.000000, -0.000549) 49 Ru ( 0.000000, 0.000000, -0.000748) 50 Ru ( 0.000000, 0.000000, 0.001939) 51 Ru ( 0.000000, 0.000000, -0.004540) 52 Ru ( 0.000000, 0.000000, 0.000286) 53 Ru ( 0.000000, 0.000000, -0.012435) 54 Ru ( 0.000000, 0.000000, 0.013412) 55 Ru ( 0.000000, 0.000000, -0.002424) 56 Ru ( 0.000000, 0.000000, -0.000036) 57 Ru ( 0.000000, 0.000000, -0.000380) 58 Ru ( 0.000000, 0.000000, 0.000700) 59 Ru ( 0.000000, 0.000000, -0.003780) 60 Ru ( 0.000000, 0.000000, -0.003009) 61 Ru ( 0.000000, 0.000000, 0.004684) 62 Ru ( 0.000000, 0.000000, -0.002310) 63 Ru ( 0.000000, 0.000000, -0.000248) 64 Ru ( 0.000000, 0.000000, -0.000261) 65 Ru ( 0.000000, 0.000000, 0.000416) 66 Ru ( 0.000000, 0.000000, -0.003420) 67 Ru ( 0.000000, 0.000000, 0.001861) 68 Ru ( 0.000000, 0.000000, 0.002564) 69 O ( 0.000000, 0.000000, 0.000674) 70 O ( 0.000000, 0.000000, 0.001897) 71 O ( 0.000000, 0.000000, -0.000525) 72 Ni ( 0.000000, 0.000000, -0.005127) 73 Ni ( 0.000000, 0.000000, 0.026627) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.518697 Potential: -544.549628 External: +0.000000 XC: -384.884198 Entropy (-ST): -0.435859 Local: +23.968270 -------------------------- Free energy: -521.382717 Extrapolated: -521.164788 Dipole-layer corrected work functions: 5.694531, 6.774806 eV Spin contamination: 0.061965 electrons Fermi level: -6.23467 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32015 0.28226 -6.31500 0.27765 0 341 -6.28337 0.24198 -6.28129 0.23919 0 342 -6.24776 0.18836 -6.24719 0.18743 0 343 -6.16399 0.06522 -6.16192 0.06308 1 340 -6.30521 0.26797 -6.30450 0.26722 1 341 -6.23286 0.16365 -6.23356 0.16481 1 342 -6.21110 0.12810 -6.21268 0.13060 1 343 -6.17153 0.07350 -6.17201 0.07405 No gap Forces in eV/Ang: 0 O 0.00042 0.01169 -0.35455 1 O -0.00008 -0.03995 0.45002 2 O -0.46020 0.01623 -0.68604 3 O 0.46011 0.01612 -0.68589 4 O -0.00001 0.00311 -0.00602 5 O -0.00135 0.08527 0.43848 6 O 0.01394 0.00609 -0.05082 7 O -0.01406 0.00656 -0.05218 8 O -0.00111 -0.00177 0.00971 9 O -0.00078 0.00127 0.01551 10 O 0.00278 -0.00610 0.01023 11 O -0.00374 -0.00446 0.00774 12 O -0.00107 0.00889 0.00512 13 O 0.00275 -0.01551 0.00479 14 O -0.00049 -0.03924 -0.33629 15 O 0.00020 0.02555 0.49615 16 O -0.45466 -0.01032 -0.68987 17 O 0.45473 -0.01039 -0.68993 18 O -0.00030 -0.02934 -0.00372 19 O -0.00093 -0.03960 0.55025 20 O 0.02429 -0.01192 -0.06163 21 O -0.02475 -0.01166 -0.06296 22 O -0.00067 -0.00515 0.00513 23 O -0.00046 -0.01129 -0.00439 24 O 0.00012 -0.00040 -0.00250 25 O -0.00001 -0.00114 -0.00278 26 O -0.00360 -0.02944 0.00832 27 O 0.00394 0.00119 -0.00476 28 O -0.00454 0.01046 -0.00751 29 O 0.00018 0.02475 -0.33322 30 O 0.00016 0.00163 0.51448 31 O -0.46251 -0.00670 -0.69034 32 O 0.46250 -0.00651 -0.69065 33 O -0.00026 0.01882 0.00353 34 O -0.00264 -0.06348 0.54734 35 O -0.02402 0.01274 -0.02448 36 O 0.02358 0.01204 -0.02530 37 O -0.00522 0.01883 0.03700 38 O 0.00113 0.00203 -0.01752 39 O -0.00348 -0.00049 0.00461 40 O 0.00190 -0.00028 0.00296 41 O -0.00037 0.00109 -0.00614 42 O -0.00087 0.00316 0.02281 43 O -0.00174 -0.00814 0.02002 44 O -0.00015 0.00347 1.38042 45 O 0.00015 0.01697 1.38277 46 O 0.00001 -0.02053 1.40056 47 Ru 0.00002 -0.00251 1.72947 48 Ru 0.00012 -0.04712 -2.29995 49 Ru 0.00049 0.02844 0.26379 50 Ru 0.00034 -0.01144 -0.29844 51 Ru 0.00105 0.00201 0.03601 52 Ru -0.00290 0.02799 0.01748 53 Ru -0.00787 0.00794 -0.01112 54 Ru 0.00290 0.00437 0.07790 55 Ru -0.00004 -0.01443 1.69605 56 Ru -0.00046 0.01702 -2.31487 57 Ru -0.00116 0.01253 0.18742 58 Ru 0.00070 0.02279 -0.31199 59 Ru -0.00038 0.00439 0.01525 60 Ru -0.00111 0.01746 0.00844 61 Ru 0.01201 0.00522 0.04864 62 Ru -0.00001 0.02066 1.70960 63 Ru 0.00012 0.04055 -2.28188 64 Ru -0.00048 -0.05830 0.16275 65 Ru 0.00003 -0.00453 -0.35487 66 Ru 0.00152 0.00729 -0.01444 67 Ru 0.00109 -0.01942 0.01042 68 Ru -0.00261 0.00206 0.06347 69 O 0.00316 0.00561 -0.03750 70 O 0.01314 -0.05168 -0.06297 71 O 0.00543 -0.03086 0.00926 72 Ni 0.00083 -0.03288 -0.00068 73 Ni -0.00079 0.02446 0.00135 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197053 0.006642 20.153582 ( 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 -0.001749 0.005191 23.384119 ( 0.0000, 0.0000, 0.0000) 9 O 3.196618 0.002400 22.596221 ( 0.0000, 0.0000, 0.0000) 10 O 1.237235 1.556913 21.423362 ( 0.0000, 0.0000, 0.0000) 11 O 5.156658 1.557614 21.422620 ( 0.0000, 0.0000, 0.0000) 12 O -0.000284 0.063849 25.856394 ( 0.0000, 0.0000, 0.0000) 13 O 4.419859 1.525754 24.675397 ( 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 3.197116 3.118808 20.161771 ( 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 -0.001476 3.086880 23.372140 ( 0.0000, 0.0000, 0.0000) 23 O 3.196243 3.081382 22.743757 ( 0.0000, 0.0000, 0.0000) 24 O 1.251553 4.650234 21.421553 ( 0.0000, 0.0000, 0.0000) 25 O 5.141967 4.649483 21.420802 ( 0.0000, 0.0000, 0.0000) 26 O -0.010776 3.006657 25.838323 ( 0.0000, 0.0000, 0.0000) 27 O 4.416094 4.708385 24.591383 ( 0.0000, 0.0000, 0.0000) 28 O 1.970938 4.710041 24.592154 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196994 6.199175 20.165321 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006990 6.226891 23.310144 ( 0.0000, 0.0000, 0.0000) 38 O 3.195710 6.228640 22.665581 ( 0.0000, 0.0000, 0.0000) 39 O 1.245339 7.774270 21.401619 ( 0.0000, 0.0000, 0.0000) 40 O 5.145244 7.775107 21.399154 ( 0.0000, 0.0000, 0.0000) 41 O -0.012235 6.192472 25.712587 ( 0.0000, 0.0000, 0.0000) 42 O 4.401839 7.771592 24.709771 ( 0.0000, 0.0000, 0.0000) 43 O 1.985425 7.769773 24.707856 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001523 -0.000847 21.446389 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196752 1.591784 21.414786 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193802 -0.015499 24.451295 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003530 1.535279 24.786845 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000687 3.109462 21.457566 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196862 4.665036 21.452835 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194161 3.175110 24.826304 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001470 6.215233 21.452182 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195869 7.733874 21.407287 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193348 6.228424 24.986453 ( 0.0000, 0.0000, 0.0000) 69 O 3.190114 6.154111 26.665081 ( 0.0000, 0.0000, 0.0000) 70 O 3.188981 3.111674 26.520518 ( 0.0000, 0.0000, 0.0000) 71 O 1.967759 1.525879 24.675133 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004903 7.713619 24.589788 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004185 4.690943 24.578687 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:24:20 -2.19 +inf -556.187636 3 1 -0.0063 iter: 2 08:25:22 -0.77 -1.37 -821.855799 29 1 +0.0036 iter: 3 08:26:24 -1.35 -0.96 -535.706714 38 1 -0.0084 iter: 4 08:27:27 -1.63 -1.56 -522.599938 4 1 -0.0061 iter: 5 08:28:29 -1.63 -2.10 -523.047293 3 1 +0.0042 iter: 6 08:29:31 -2.46 -1.95 -521.298090 2 1 -0.0007 iter: 7 08:30:33 -2.74 -2.57 -521.259288 2 1 -0.0001 iter: 8 08:31:35 -2.91 -2.65 -521.184802 2 1 +0.0010 iter: 9 08:32:38 -3.23 -2.97 -521.206650 3 1 +0.0022 iter: 10 08:33:40 -3.50 -2.81 -521.189120 3 1 +0.0016 iter: 11 08:34:42 -3.78 -2.89 -521.167776 3 1 +0.0018 iter: 12 08:35:44 -4.08 -3.34 -521.167244 2 1 +0.0019 iter: 13 08:36:47 -4.37 -3.37 -521.166880 2 1 +0.0019 iter: 14 08:37:49 -4.61 -3.46 -521.166643 3 1 +0.0020 iter: 15 08:38:51 -4.82 -3.49 -521.166315 2 1 +0.0019 iter: 16 08:39:53 -5.08 -3.56 -521.166273 3 1 +0.0022 iter: 17 08:40:55 -5.21 -3.53 -521.165573 3 1 +0.0016 iter: 18 08:41:57 -5.46 -3.65 -521.165202 2 1 +0.0019 iter: 19 08:43:00 -5.63 -3.69 -521.164609 3 1 +0.0013 iter: 20 08:44:02 -6.04 -3.85 -521.164550 2 1 +0.0007 iter: 21 08:45:04 -6.02 -3.84 -521.164146 3 1 +0.0011 iter: 22 08:46:06 -6.01 -3.97 -521.163978 2 1 +0.0000 iter: 23 08:47:08 -6.36 -4.06 -521.163978 2 1 +0.0004 Converged after 23 iterations. Dipole moment: (-56.543942, -49.808846, -0.350288) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000862) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000015) 1 O ( 0.000000, 0.000000, -0.000047) 2 O ( 0.000000, 0.000000, -0.000020) 3 O ( 0.000000, 0.000000, -0.000020) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, 0.000049) 6 O ( 0.000000, 0.000000, -0.000013) 7 O ( 0.000000, 0.000000, -0.000012) 8 O ( 0.000000, 0.000000, -0.000203) 9 O ( 0.000000, 0.000000, -0.000065) 10 O ( 0.000000, 0.000000, -0.000011) 11 O ( 0.000000, 0.000000, -0.000011) 12 O ( 0.000000, 0.000000, 0.000919) 13 O ( 0.000000, 0.000000, -0.000097) 14 O ( 0.000000, 0.000000, -0.000033) 15 O ( 0.000000, 0.000000, -0.000031) 16 O ( 0.000000, 0.000000, -0.000025) 17 O ( 0.000000, 0.000000, -0.000025) 18 O ( 0.000000, 0.000000, -0.000016) 19 O ( 0.000000, 0.000000, 0.000043) 20 O ( 0.000000, 0.000000, -0.000011) 21 O ( 0.000000, 0.000000, -0.000010) 22 O ( 0.000000, 0.000000, -0.000203) 23 O ( 0.000000, 0.000000, -0.000085) 24 O ( 0.000000, 0.000000, -0.000029) 25 O ( 0.000000, 0.000000, -0.000031) 26 O ( 0.000000, 0.000000, 0.000249) 27 O ( 0.000000, 0.000000, 0.000127) 28 O ( 0.000000, 0.000000, 0.000128) 29 O ( 0.000000, 0.000000, -0.000037) 30 O ( 0.000000, 0.000000, -0.000038) 31 O ( 0.000000, 0.000000, -0.000029) 32 O ( 0.000000, 0.000000, -0.000029) 33 O ( 0.000000, 0.000000, -0.000004) 34 O ( 0.000000, 0.000000, 0.000044) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.000171) 38 O ( 0.000000, 0.000000, -0.000074) 39 O ( 0.000000, 0.000000, -0.000026) 40 O ( 0.000000, 0.000000, -0.000028) 41 O ( 0.000000, 0.000000, -0.000145) 42 O ( 0.000000, 0.000000, -0.000119) 43 O ( 0.000000, 0.000000, -0.000118) 44 O ( 0.000000, 0.000000, -0.000027) 45 O ( 0.000000, 0.000000, -0.000169) 46 O ( 0.000000, 0.000000, -0.000054) 47 Ru ( 0.000000, 0.000000, -0.000342) 48 Ru ( 0.000000, 0.000000, -0.000587) 49 Ru ( 0.000000, 0.000000, -0.000220) 50 Ru ( 0.000000, 0.000000, 0.000429) 51 Ru ( 0.000000, 0.000000, -0.001324) 52 Ru ( 0.000000, 0.000000, 0.000123) 53 Ru ( 0.000000, 0.000000, -0.002140) 54 Ru ( 0.000000, 0.000000, 0.001231) 55 Ru ( 0.000000, 0.000000, -0.000304) 56 Ru ( 0.000000, 0.000000, -0.000787) 57 Ru ( 0.000000, 0.000000, -0.000073) 58 Ru ( 0.000000, 0.000000, 0.000186) 59 Ru ( 0.000000, 0.000000, -0.000687) 60 Ru ( 0.000000, 0.000000, -0.000871) 61 Ru ( 0.000000, 0.000000, 0.000841) 62 Ru ( 0.000000, 0.000000, -0.000459) 63 Ru ( 0.000000, 0.000000, 0.000311) 64 Ru ( 0.000000, 0.000000, -0.000059) 65 Ru ( 0.000000, 0.000000, 0.000135) 66 Ru ( 0.000000, 0.000000, -0.000886) 67 Ru ( 0.000000, 0.000000, 0.000700) 68 Ru ( 0.000000, 0.000000, 0.000487) 69 O ( 0.000000, 0.000000, 0.000112) 70 O ( 0.000000, 0.000000, 0.000325) 71 O ( 0.000000, 0.000000, -0.000096) 72 Ni ( 0.000000, 0.000000, -0.000510) 73 Ni ( 0.000000, 0.000000, 0.005665) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.036476 Potential: -545.021006 External: +0.000000 XC: -384.912498 Entropy (-ST): -0.436439 Local: +23.951269 -------------------------- Free energy: -521.382198 Extrapolated: -521.163978 Dipole-layer corrected work functions: 5.700413, 6.763157 eV Spin contamination: 0.013878 electrons Fermi level: -6.23179 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31721 0.28221 -6.31608 0.28123 0 341 -6.27928 0.24037 -6.27936 0.24047 0 342 -6.24598 0.19017 -6.24593 0.19008 0 343 -6.15975 0.06382 -6.15945 0.06350 1 340 -6.29965 0.26510 -6.29982 0.26529 1 341 -6.22736 0.15929 -6.22750 0.15954 1 342 -6.20869 0.12884 -6.20913 0.12953 1 343 -6.16938 0.07435 -6.16955 0.07454 No gap Forces in eV/Ang: 0 O 0.00053 0.01066 -0.36568 1 O -0.00007 -0.03921 0.43692 2 O -0.47152 0.01648 -0.67098 3 O 0.47142 0.01637 -0.67083 4 O -0.00046 0.00571 0.00170 5 O -0.00098 0.08332 0.44105 6 O 0.01292 0.00499 -0.05960 7 O -0.01306 0.00531 -0.06094 8 O -0.00258 -0.00864 0.03318 9 O -0.00032 -0.00779 -0.00904 10 O 0.00347 -0.00287 0.00965 11 O -0.00597 -0.00103 0.00770 12 O -0.00226 -0.00884 0.00987 13 O -0.00451 -0.00142 -0.00091 14 O -0.00047 -0.03861 -0.34698 15 O 0.00021 0.02275 0.48520 16 O -0.46648 -0.01058 -0.67554 17 O 0.46654 -0.01065 -0.67562 18 O -0.00033 -0.00540 -0.00932 19 O -0.00087 -0.04129 0.54845 20 O 0.01886 -0.01244 -0.06249 21 O -0.01935 -0.01206 -0.06378 22 O 0.00017 0.00820 0.02262 23 O 0.00015 0.00719 0.00710 24 O -0.00606 0.00520 0.00399 25 O 0.00595 0.00479 0.00437 26 O -0.00268 -0.00323 0.01704 27 O -0.00407 0.00769 0.00916 28 O 0.00237 0.01277 0.00863 29 O 0.00023 0.02479 -0.34143 30 O 0.00018 0.00247 0.50383 31 O -0.47452 -0.00672 -0.67545 32 O 0.47454 -0.00651 -0.67576 33 O -0.00071 0.00722 -0.00978 34 O -0.00257 -0.06380 0.52776 35 O -0.02677 0.01361 -0.03214 36 O 0.02621 0.01293 -0.03274 37 O -0.00832 -0.00407 -0.04824 38 O 0.00160 -0.00912 0.00341 39 O -0.00840 0.00699 0.00699 40 O 0.00899 0.00701 0.00550 41 O 0.00033 0.00127 0.01995 42 O -0.01854 0.00093 0.01826 43 O 0.01646 -0.00931 0.01647 44 O -0.00017 0.00455 1.37430 45 O 0.00019 0.01557 1.37596 46 O 0.00002 -0.02005 1.39580 47 Ru 0.00003 -0.00316 1.77101 48 Ru 0.00013 -0.04655 -2.32954 49 Ru 0.00033 0.02491 0.25299 50 Ru 0.00028 -0.01053 -0.31410 51 Ru -0.00330 -0.03836 -0.01447 52 Ru 0.00103 -0.03765 -0.01021 53 Ru 0.00038 -0.02376 0.02523 54 Ru 0.00583 -0.01024 -0.05934 55 Ru -0.00005 -0.01404 1.73729 56 Ru -0.00046 0.02003 -2.34330 57 Ru -0.00110 0.02523 0.17787 58 Ru 0.00065 0.02373 -0.32568 59 Ru 0.00102 0.00782 -0.00760 60 Ru -0.00053 0.00018 -0.00766 61 Ru -0.00588 -0.02833 -0.06030 62 Ru -0.00003 0.02105 1.75273 63 Ru 0.00011 0.03718 -2.30917 64 Ru -0.00051 -0.06538 0.14546 65 Ru -0.00003 -0.00578 -0.36767 66 Ru -0.00269 -0.00198 0.03746 67 Ru -0.00069 0.00964 -0.00997 68 Ru 0.00469 0.01968 -0.01925 69 O 0.00236 -0.00750 0.03026 70 O 0.01420 -0.05832 0.01962 71 O 0.01254 -0.00766 0.00262 72 Ni -0.00056 0.00067 0.00687 73 Ni 0.00247 -0.00267 -0.00574 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197048 0.006764 20.153603 ( 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 -0.001778 0.005064 23.384330 ( 0.0000, 0.0000, 0.0000) 9 O 3.196606 0.002366 22.596341 ( 0.0000, 0.0000, 0.0000) 10 O 1.237182 1.556802 21.423661 ( 0.0000, 0.0000, 0.0000) 11 O 5.156686 1.557528 21.422884 ( 0.0000, 0.0000, 0.0000) 12 O -0.000320 0.063753 25.856455 ( 0.0000, 0.0000, 0.0000) 13 O 4.419913 1.525723 24.675178 ( 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 3.197108 3.118362 20.161745 ( 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 -0.001472 3.086918 23.372261 ( 0.0000, 0.0000, 0.0000) 23 O 3.196228 3.081209 22.743628 ( 0.0000, 0.0000, 0.0000) 24 O 1.251492 4.650268 21.421536 ( 0.0000, 0.0000, 0.0000) 25 O 5.142026 4.649509 21.420787 ( 0.0000, 0.0000, 0.0000) 26 O -0.010839 3.006522 25.838523 ( 0.0000, 0.0000, 0.0000) 27 O 4.416172 4.708354 24.591519 ( 0.0000, 0.0000, 0.0000) 28 O 1.970860 4.710072 24.592253 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196982 6.199559 20.165270 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007104 6.227037 23.310109 ( 0.0000, 0.0000, 0.0000) 38 O 3.195726 6.228634 22.665311 ( 0.0000, 0.0000, 0.0000) 39 O 1.245244 7.774319 21.401695 ( 0.0000, 0.0000, 0.0000) 40 O 5.145320 7.775154 21.399201 ( 0.0000, 0.0000, 0.0000) 41 O -0.012227 6.192478 25.712648 ( 0.0000, 0.0000, 0.0000) 42 O 4.401748 7.771510 24.710063 ( 0.0000, 0.0000, 0.0000) 43 O 1.985504 7.769548 24.708106 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001538 -0.000999 21.446507 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196741 1.591577 21.414938 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193814 -0.015705 24.451456 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003493 1.535209 24.786664 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000687 3.109399 21.457582 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196853 4.665098 21.452613 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194219 3.175060 24.825839 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001476 6.215257 21.452402 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195859 7.734047 21.407246 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193334 6.228417 24.986366 ( 0.0000, 0.0000, 0.0000) 69 O 3.190177 6.153962 26.665399 ( 0.0000, 0.0000, 0.0000) 70 O 3.189195 3.110564 26.520394 ( 0.0000, 0.0000, 0.0000) 71 O 1.967795 1.525617 24.674969 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004891 7.713503 24.589798 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004174 4.691074 24.578643 ( 0.0000, 0.0000, 1.1000) 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 08:49:27 -3.48 +inf -522.603587 3 1 +0.0036 iter: 2 08:50:30 -2.22 -2.02 -544.535903 3 1 +0.0046 iter: 3 08:51:32 -2.42 -1.42 -521.212949 4 1 +0.0029 iter: 4 08:52:35 -3.42 -2.87 -521.181239 3 1 +0.0019 iter: 5 08:53:37 -3.94 -3.15 -521.171953 3 1 +0.0014 iter: 6 08:54:40 -4.41 -3.36 -521.169047 2 1 +0.0002 iter: 7 08:55:42 -4.51 -3.33 -521.170124 3 1 +0.0019 iter: 8 08:56:45 -5.06 -3.34 -521.165706 2 1 +0.0031 iter: 9 08:57:48 -5.29 -3.65 -521.165056 2 1 +0.0011 iter: 10 08:58:50 -5.64 -3.82 -521.164805 2 1 +0.0025 iter: 11 08:59:52 -5.84 -3.89 -521.164963 2 1 +0.0051 iter: 12 09:00:54 -6.57 -3.83 -521.164702 2 1 +0.0057 iter: 13 09:01:56 -6.49 -4.05 -521.164720 2 1 +0.0033 Converged after 13 iterations. Dipole moment: (-56.531989, -49.777504, -0.350309) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003648) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000013) 1 O ( 0.000000, 0.000000, -0.000024) 2 O ( 0.000000, 0.000000, -0.000009) 3 O ( 0.000000, 0.000000, -0.000009) 4 O ( 0.000000, 0.000000, 0.000014) 5 O ( 0.000000, 0.000000, 0.000037) 6 O ( 0.000000, 0.000000, -0.000010) 7 O ( 0.000000, 0.000000, -0.000009) 8 O ( 0.000000, 0.000000, -0.000131) 9 O ( 0.000000, 0.000000, -0.000049) 10 O ( 0.000000, 0.000000, -0.000009) 11 O ( 0.000000, 0.000000, -0.000009) 12 O ( 0.000000, 0.000000, 0.000906) 13 O ( 0.000000, 0.000000, -0.000090) 14 O ( 0.000000, 0.000000, -0.000026) 15 O ( 0.000000, 0.000000, -0.000014) 16 O ( 0.000000, 0.000000, -0.000009) 17 O ( 0.000000, 0.000000, -0.000009) 18 O ( 0.000000, 0.000000, -0.000012) 19 O ( 0.000000, 0.000000, 0.000033) 20 O ( 0.000000, 0.000000, -0.000008) 21 O ( 0.000000, 0.000000, -0.000007) 22 O ( 0.000000, 0.000000, -0.000123) 23 O ( 0.000000, 0.000000, -0.000069) 24 O ( 0.000000, 0.000000, -0.000016) 25 O ( 0.000000, 0.000000, -0.000018) 26 O ( 0.000000, 0.000000, 0.000246) 27 O ( 0.000000, 0.000000, 0.000124) 28 O ( 0.000000, 0.000000, 0.000124) 29 O ( 0.000000, 0.000000, -0.000028) 30 O ( 0.000000, 0.000000, -0.000017) 31 O ( 0.000000, 0.000000, -0.000015) 32 O ( 0.000000, 0.000000, -0.000015) 33 O ( 0.000000, 0.000000, -0.000011) 34 O ( 0.000000, 0.000000, 0.000029) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, 0.000221) 38 O ( 0.000000, 0.000000, -0.000065) 39 O ( 0.000000, 0.000000, -0.000019) 40 O ( 0.000000, 0.000000, -0.000020) 41 O ( 0.000000, 0.000000, -0.000065) 42 O ( 0.000000, 0.000000, -0.000105) 43 O ( 0.000000, 0.000000, -0.000104) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000064) 46 O ( 0.000000, 0.000000, -0.000013) 47 Ru ( 0.000000, 0.000000, -0.000215) 48 Ru ( 0.000000, 0.000000, -0.000201) 49 Ru ( 0.000000, 0.000000, -0.000214) 50 Ru ( 0.000000, 0.000000, 0.000291) 51 Ru ( 0.000000, 0.000000, -0.001002) 52 Ru ( 0.000000, 0.000000, 0.000196) 53 Ru ( 0.000000, 0.000000, -0.002023) 54 Ru ( 0.000000, 0.000000, 0.001595) 55 Ru ( 0.000000, 0.000000, -0.000151) 56 Ru ( 0.000000, 0.000000, -0.000301) 57 Ru ( 0.000000, 0.000000, 0.000016) 58 Ru ( 0.000000, 0.000000, 0.000115) 59 Ru ( 0.000000, 0.000000, -0.000474) 60 Ru ( 0.000000, 0.000000, -0.000817) 61 Ru ( 0.000000, 0.000000, 0.000621) 62 Ru ( 0.000000, 0.000000, -0.000253) 63 Ru ( 0.000000, 0.000000, 0.000146) 64 Ru ( 0.000000, 0.000000, -0.000047) 65 Ru ( 0.000000, 0.000000, 0.000094) 66 Ru ( 0.000000, 0.000000, -0.000517) 67 Ru ( 0.000000, 0.000000, 0.000469) 68 Ru ( 0.000000, 0.000000, 0.000413) 69 O ( 0.000000, 0.000000, 0.000092) 70 O ( 0.000000, 0.000000, 0.000214) 71 O ( 0.000000, 0.000000, -0.000090) 72 Ni ( 0.000000, 0.000000, -0.000403) 73 Ni ( 0.000000, 0.000000, 0.005432) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.473400 Potential: -545.406197 External: +0.000000 XC: -384.982554 Entropy (-ST): -0.435381 Local: +23.968321 -------------------------- Free energy: -521.382411 Extrapolated: -521.164720 Dipole-layer corrected work functions: 5.703761, 6.766567 eV Spin contamination: 0.009714 electrons Fermi level: -6.23516 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31957 0.28133 -6.31839 0.28029 0 341 -6.28328 0.24119 -6.28298 0.24079 0 342 -6.24847 0.18871 -6.24836 0.18853 0 343 -6.16274 0.06341 -6.16247 0.06314 1 340 -6.30422 0.26639 -6.30414 0.26630 1 341 -6.23264 0.16247 -6.23270 0.16256 1 342 -6.21201 0.12875 -6.21228 0.12918 1 343 -6.17245 0.07399 -6.17250 0.07404 No gap Forces in eV/Ang: 0 O 0.00048 0.01086 -0.35460 1 O -0.00008 -0.03937 0.45406 2 O -0.45972 0.01616 -0.70178 3 O 0.45963 0.01605 -0.70162 4 O -0.00056 0.00905 0.00184 5 O -0.00102 0.08375 0.45067 6 O 0.01309 0.00504 -0.05482 7 O -0.01325 0.00536 -0.05620 8 O -0.00355 -0.01351 0.02974 9 O -0.00017 -0.00754 0.00210 10 O 0.01230 -0.00555 0.00669 11 O -0.01546 -0.00322 0.00404 12 O -0.00369 -0.00792 -0.01075 13 O 0.00469 -0.00388 -0.00844 14 O -0.00045 -0.03892 -0.33600 15 O 0.00019 0.02294 0.50182 16 O -0.45474 -0.01036 -0.70583 17 O 0.45479 -0.01043 -0.70589 18 O -0.00050 -0.01240 -0.01983 19 O -0.00080 -0.04254 0.55922 20 O 0.01846 -0.01269 -0.05651 21 O -0.01895 -0.01231 -0.05783 22 O 0.00088 0.01082 0.01640 23 O -0.00036 0.00094 0.01469 24 O 0.00590 0.00407 -0.00118 25 O -0.00582 0.00360 -0.00091 26 O -0.00253 -0.01287 0.00264 27 O -0.01077 0.00146 0.00554 28 O 0.00786 0.01002 0.00500 29 O 0.00017 0.02472 -0.33111 30 O 0.00019 0.00318 0.52041 31 O -0.46207 -0.00663 -0.70621 32 O 0.46210 -0.00641 -0.70651 33 O -0.00099 0.00853 -0.01465 34 O -0.00281 -0.06419 0.53395 35 O -0.02541 0.01377 -0.02896 36 O 0.02485 0.01311 -0.02958 37 O -0.00896 0.00378 -0.04884 38 O 0.00224 -0.01149 -0.00873 39 O -0.00436 0.01227 0.00339 40 O 0.00458 0.01257 0.00127 41 O 0.00043 -0.00156 0.01961 42 O -0.01811 0.00778 0.01919 43 O 0.01547 -0.00840 0.01647 44 O -0.00017 0.00434 1.35327 45 O 0.00018 0.01582 1.35397 46 O 0.00003 -0.02024 1.37427 47 Ru 0.00003 -0.00287 1.69667 48 Ru 0.00015 -0.04636 -2.33822 49 Ru 0.00033 0.02723 0.26627 50 Ru 0.00029 -0.01071 -0.29118 51 Ru -0.00311 -0.03507 -0.02381 52 Ru 0.00127 -0.02711 -0.01791 53 Ru 0.00069 -0.01473 0.02113 54 Ru 0.00417 -0.00909 -0.02512 55 Ru -0.00004 -0.01396 1.66383 56 Ru -0.00047 0.01902 -2.35275 57 Ru -0.00109 0.02290 0.19307 58 Ru 0.00070 0.02334 -0.30535 59 Ru 0.00068 0.01296 -0.01539 60 Ru -0.00038 0.00331 -0.00358 61 Ru -0.00431 -0.02660 -0.01614 62 Ru -0.00003 0.02055 1.67761 63 Ru 0.00009 0.03790 -2.31847 64 Ru -0.00053 -0.06579 0.15801 65 Ru 0.00001 -0.00544 -0.34786 66 Ru -0.00245 -0.00364 0.02780 67 Ru -0.00038 0.00126 -0.01258 68 Ru 0.00343 0.01716 0.01124 69 O 0.00366 -0.00790 0.02693 70 O 0.01820 -0.07612 -0.00005 71 O 0.00466 -0.01578 -0.00283 72 Ni -0.00098 -0.00413 0.01227 73 Ni 0.00220 0.00176 -0.00266 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196878 0.011182 20.154389 ( 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 -0.002819 0.000380 23.390984 ( 0.0000, 0.0000, 0.0000) 9 O 3.196211 0.001242 22.601090 ( 0.0000, 0.0000, 0.0000) 10 O 1.235723 1.552816 21.433776 ( 0.0000, 0.0000, 0.0000) 11 O 5.157275 1.554395 21.431820 ( 0.0000, 0.0000, 0.0000) 12 O -0.001640 0.060452 25.857187 ( 0.0000, 0.0000, 0.0000) 13 O 4.422342 1.524716 24.666940 ( 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 3.196852 3.102566 20.160353 ( 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 -0.001268 3.088400 23.375787 ( 0.0000, 0.0000, 0.0000) 23 O 3.195630 3.074750 22.739437 ( 0.0000, 0.0000, 0.0000) 24 O 1.250085 4.651351 21.420628 ( 0.0000, 0.0000, 0.0000) 25 O 5.143372 4.650296 21.419919 ( 0.0000, 0.0000, 0.0000) 26 O -0.012990 3.001576 25.844439 ( 0.0000, 0.0000, 0.0000) 27 O 4.418572 4.706780 24.596017 ( 0.0000, 0.0000, 0.0000) 28 O 1.968445 4.710691 24.595461 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196583 6.212939 20.163219 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.011015 6.232536 23.308998 ( 0.0000, 0.0000, 0.0000) 38 O 3.196285 6.228434 22.655206 ( 0.0000, 0.0000, 0.0000) 39 O 1.242255 7.776233 21.404030 ( 0.0000, 0.0000, 0.0000) 40 O 5.147611 7.777034 21.400497 ( 0.0000, 0.0000, 0.0000) 41 O -0.011933 6.192542 25.714583 ( 0.0000, 0.0000, 0.0000) 42 O 4.398796 7.768887 24.719972 ( 0.0000, 0.0000, 0.0000) 43 O 1.988081 7.761806 24.716537 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002045 -0.005846 21.449860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196390 1.584885 21.419801 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194376 -0.022335 24.456783 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002388 1.532860 24.781892 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000717 3.107338 21.457582 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196580 4.667255 21.444963 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196259 3.173675 24.811925 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001683 6.215943 21.459444 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195526 7.739895 21.405623 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192754 6.227788 24.984610 ( 0.0000, 0.0000, 0.0000) 69 O 3.192412 6.148722 26.676298 ( 0.0000, 0.0000, 0.0000) 70 O 3.196558 3.071561 26.515441 ( 0.0000, 0.0000, 0.0000) 71 O 1.968372 1.516350 24.668670 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004488 7.709571 24.590317 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003842 4.695665 24.577280 ( 0.0000, 0.0000, 1.1000) 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 09:04:15 -1.95 +inf -527.085035 4 1 +0.0040 iter: 2 09:05:18 -1.37 -1.68 -617.365713 36 1 +0.0024 iter: 3 09:06:20 -1.64 -1.22 -523.239199 36 1 +0.0043 iter: 4 09:07:22 -2.13 -2.01 -521.333792 4 1 +0.0053 iter: 5 09:08:25 -2.53 -2.55 -521.200483 3 1 +0.0032 iter: 6 09:09:27 -3.37 -2.79 -521.175679 2 1 +0.0032 iter: 7 09:10:29 -3.89 -3.01 -521.166489 3 1 +0.0028 iter: 8 09:11:31 -4.09 -3.11 -521.166104 2 1 +0.0017 iter: 9 09:12:33 -4.82 -3.03 -521.159700 2 1 +0.0036 iter: 10 09:13:35 -4.86 -3.24 -521.158106 2 1 +0.0038 iter: 11 09:14:38 -4.93 -3.27 -521.157003 2 1 +0.0052 iter: 12 09:15:40 -5.47 -3.33 -521.156682 2 1 +0.0058 iter: 13 09:16:42 -5.48 -3.38 -521.157278 2 1 +0.0045 iter: 14 09:17:44 -5.45 -3.31 -521.156407 2 1 +0.0035 iter: 15 09:18:47 -5.30 -3.42 -521.156347 2 1 +0.0024 iter: 16 09:19:49 -5.04 -3.46 -521.155737 2 1 +0.0017 iter: 17 09:20:51 -5.51 -3.66 -521.155571 2 1 +0.0021 iter: 18 09:21:53 -5.62 -3.68 -521.155334 2 1 +0.0021 iter: 19 09:22:56 -5.76 -3.75 -521.155120 2 1 +0.0019 iter: 20 09:23:58 -5.89 -3.84 -521.155070 2 1 +0.0017 iter: 21 09:25:00 -6.07 -3.80 -521.154931 2 1 +0.0018 iter: 22 09:26:03 -6.42 -3.93 -521.154920 2 1 +0.0018 iter: 23 09:27:05 -6.45 -3.95 -521.154933 2 1 +0.0016 iter: 24 09:28:07 -6.67 -4.01 -521.154966 2 1 +0.0013 Converged after 24 iterations. Dipole moment: (-56.107784, -48.787984, -0.367115) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001657) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000020) 1 O ( 0.000000, 0.000000, -0.000022) 2 O ( 0.000000, 0.000000, -0.000011) 3 O ( 0.000000, 0.000000, -0.000011) 4 O ( 0.000000, 0.000000, 0.000011) 5 O ( 0.000000, 0.000000, 0.000038) 6 O ( 0.000000, 0.000000, -0.000009) 7 O ( 0.000000, 0.000000, -0.000008) 8 O ( 0.000000, 0.000000, -0.000171) 9 O ( 0.000000, 0.000000, -0.000042) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, 0.000881) 13 O ( 0.000000, 0.000000, -0.000076) 14 O ( 0.000000, 0.000000, -0.000026) 15 O ( 0.000000, 0.000000, -0.000022) 16 O ( 0.000000, 0.000000, -0.000012) 17 O ( 0.000000, 0.000000, -0.000012) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, 0.000030) 20 O ( 0.000000, 0.000000, -0.000007) 21 O ( 0.000000, 0.000000, -0.000007) 22 O ( 0.000000, 0.000000, -0.000148) 23 O ( 0.000000, 0.000000, -0.000041) 24 O ( 0.000000, 0.000000, -0.000011) 25 O ( 0.000000, 0.000000, -0.000013) 26 O ( 0.000000, 0.000000, 0.000404) 27 O ( 0.000000, 0.000000, 0.000088) 28 O ( 0.000000, 0.000000, 0.000087) 29 O ( 0.000000, 0.000000, -0.000028) 30 O ( 0.000000, 0.000000, -0.000019) 31 O ( 0.000000, 0.000000, -0.000017) 32 O ( 0.000000, 0.000000, -0.000017) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, 0.000019) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000115) 38 O ( 0.000000, 0.000000, -0.000063) 39 O ( 0.000000, 0.000000, -0.000015) 40 O ( 0.000000, 0.000000, -0.000017) 41 O ( 0.000000, 0.000000, -0.000209) 42 O ( 0.000000, 0.000000, -0.000113) 43 O ( 0.000000, 0.000000, -0.000113) 44 O ( 0.000000, 0.000000, -0.000050) 45 O ( 0.000000, 0.000000, -0.000026) 46 O ( 0.000000, 0.000000, -0.000023) 47 Ru ( 0.000000, 0.000000, -0.000191) 48 Ru ( 0.000000, 0.000000, -0.000256) 49 Ru ( 0.000000, 0.000000, -0.000116) 50 Ru ( 0.000000, 0.000000, 0.000265) 51 Ru ( 0.000000, 0.000000, -0.000823) 52 Ru ( 0.000000, 0.000000, 0.000143) 53 Ru ( 0.000000, 0.000000, -0.001796) 54 Ru ( 0.000000, 0.000000, 0.001944) 55 Ru ( 0.000000, 0.000000, -0.000198) 56 Ru ( 0.000000, 0.000000, -0.000021) 57 Ru ( 0.000000, 0.000000, -0.000044) 58 Ru ( 0.000000, 0.000000, 0.000081) 59 Ru ( 0.000000, 0.000000, -0.000454) 60 Ru ( 0.000000, 0.000000, -0.000487) 61 Ru ( 0.000000, 0.000000, 0.000455) 62 Ru ( 0.000000, 0.000000, -0.000244) 63 Ru ( 0.000000, 0.000000, -0.000205) 64 Ru ( 0.000000, 0.000000, -0.000036) 65 Ru ( 0.000000, 0.000000, 0.000060) 66 Ru ( 0.000000, 0.000000, -0.000399) 67 Ru ( 0.000000, 0.000000, 0.000305) 68 Ru ( 0.000000, 0.000000, 0.000361) 69 O ( 0.000000, 0.000000, 0.000086) 70 O ( 0.000000, 0.000000, 0.000128) 71 O ( 0.000000, 0.000000, -0.000078) 72 Ni ( 0.000000, 0.000000, -0.001040) 73 Ni ( 0.000000, 0.000000, 0.003852) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +383.027710 Potential: -543.287705 External: +0.000000 XC: -384.672795 Entropy (-ST): -0.432241 Local: +23.993945 -------------------------- Free energy: -521.371086 Extrapolated: -521.154966 Dipole-layer corrected work functions: 5.698678, 6.812474 eV Spin contamination: 0.009230 electrons Fermi level: -6.25558 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.33740 0.27902 -6.33662 0.27831 0 341 -6.30397 0.24156 -6.30387 0.24144 0 342 -6.26865 0.18833 -6.26858 0.18822 0 343 -6.18261 0.06286 -6.18234 0.06258 1 340 -6.32495 0.26673 -6.32503 0.26682 1 341 -6.25177 0.16033 -6.25184 0.16044 1 342 -6.23269 0.12918 -6.23297 0.12962 1 343 -6.19161 0.07255 -6.19169 0.07265 No gap Forces in eV/Ang: 0 O 0.00090 0.00794 -0.35521 1 O -0.00002 -0.03768 0.44583 2 O -0.46544 0.01607 -0.68676 3 O 0.46519 0.01592 -0.68649 4 O -0.00180 -0.06050 -0.03460 5 O -0.00110 0.08874 0.47775 6 O 0.02524 -0.00216 -0.07799 7 O -0.02571 -0.00211 -0.07957 8 O 0.01750 -0.04177 -0.11730 9 O 0.00092 -0.07730 0.04700 10 O -0.02635 -0.01986 -0.05281 11 O 0.02271 -0.02403 -0.05539 12 O 0.00547 0.05754 -0.04412 13 O 0.01378 -0.10381 0.00834 14 O -0.00073 -0.04033 -0.33509 15 O 0.00012 0.02085 0.49605 16 O -0.45998 -0.01100 -0.69315 17 O 0.45996 -0.01105 -0.69318 18 O -0.00033 0.27052 0.06817 19 O 0.00005 -0.06606 0.56840 20 O 0.00142 -0.01555 -0.03039 21 O -0.00216 -0.01452 -0.03239 22 O 0.01439 0.04827 -0.03349 23 O -0.00521 0.16410 0.01410 24 O 0.04380 -0.03195 0.00227 25 O -0.05401 -0.03712 -0.00402 26 O 0.03025 -0.05675 -0.14524 27 O -0.07321 0.03566 -0.00765 28 O 0.09900 -0.04653 0.00681 29 O 0.00064 0.02500 -0.33131 30 O 0.00065 0.00822 0.51435 31 O -0.46793 -0.00658 -0.69191 32 O 0.46823 -0.00610 -0.69243 33 O 0.00199 -0.18657 -0.04667 34 O -0.00330 -0.05729 0.58324 35 O -0.02390 0.02639 -0.03725 36 O 0.02292 0.02576 -0.03829 37 O -0.01927 -0.07425 0.06577 38 O 0.00320 0.00158 0.16629 39 O 0.09322 -0.03983 -0.00085 40 O -0.08922 -0.02989 -0.00109 41 O -0.00674 -0.01838 0.02275 42 O 0.09257 0.02611 -0.08713 43 O -0.09833 0.10773 -0.09036 44 O -0.00034 0.00500 1.34847 45 O -0.00011 0.01242 1.34618 46 O 0.00034 -0.01680 1.36631 47 Ru 0.00005 -0.00298 1.74594 48 Ru 0.00047 -0.04049 -2.34114 49 Ru -0.00020 0.02950 0.24191 50 Ru 0.00038 -0.00720 -0.29343 51 Ru -0.00673 0.13267 0.00139 52 Ru 0.00295 0.05879 -0.08827 53 Ru 0.02655 0.09327 0.01693 54 Ru 0.01519 0.07698 0.17408 55 Ru 0.00003 -0.01382 1.71160 56 Ru -0.00048 0.01880 -2.35571 57 Ru -0.00081 0.00138 0.17199 58 Ru 0.00107 0.03551 -0.31168 59 Ru -0.00020 0.03177 0.04279 60 Ru 0.00660 -0.07760 -0.03453 61 Ru -0.05467 0.01555 0.44835 62 Ru -0.00027 0.02102 1.72562 63 Ru -0.00031 0.03028 -2.32206 64 Ru -0.00079 -0.05762 0.11892 65 Ru 0.00014 -0.01446 -0.34949 66 Ru 0.00506 -0.03304 -0.20153 67 Ru -0.00014 -0.01806 0.01071 68 Ru 0.02817 -0.17889 0.66555 69 O -0.00139 0.03742 -0.61092 70 O -0.04952 0.14064 -0.44401 71 O -0.05484 0.10788 0.02079 72 Ni -0.01416 0.08839 0.08934 73 Ni 0.00202 -0.11347 0.05797 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197008 0.007442 20.153695 ( 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 -0.001948 0.004350 23.385922 ( 0.0000, 0.0000, 0.0000) 9 O 3.196532 0.002026 22.597297 ( 0.0000, 0.0000, 0.0000) 10 O 1.236937 1.556150 21.425476 ( 0.0000, 0.0000, 0.0000) 11 O 5.156726 1.557038 21.424459 ( 0.0000, 0.0000, 0.0000) 12 O -0.000553 0.063051 25.856835 ( 0.0000, 0.0000, 0.0000) 13 O 4.420281 1.525319 24.673826 ( 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 3.197060 3.116402 20.161576 ( 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 -0.001419 3.087210 23.373230 ( 0.0000, 0.0000, 0.0000) 23 O 3.196145 3.080770 22.743115 ( 0.0000, 0.0000, 0.0000) 24 O 1.251281 4.650460 21.421427 ( 0.0000, 0.0000, 0.0000) 25 O 5.142208 4.649648 21.420677 ( 0.0000, 0.0000, 0.0000) 26 O -0.011179 3.005748 25.839619 ( 0.0000, 0.0000, 0.0000) 27 O 4.416515 4.708341 24.592424 ( 0.0000, 0.0000, 0.0000) 28 O 1.970509 4.710353 24.592978 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196913 6.201407 20.164822 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007931 6.227567 23.309264 ( 0.0000, 0.0000, 0.0000) 38 O 3.195860 6.228342 22.664045 ( 0.0000, 0.0000, 0.0000) 39 O 1.244808 7.774695 21.402174 ( 0.0000, 0.0000, 0.0000) 40 O 5.145683 7.775546 21.399485 ( 0.0000, 0.0000, 0.0000) 41 O -0.012198 6.192426 25.713384 ( 0.0000, 0.0000, 0.0000) 42 O 4.401184 7.771321 24.711657 ( 0.0000, 0.0000, 0.0000) 43 O 1.985918 7.768497 24.709419 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001681 -0.001868 21.447035 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196697 1.590219 21.415589 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193937 -0.016910 24.452590 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003190 1.534818 24.785645 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000682 3.109090 21.457685 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196811 4.665283 21.451209 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194391 3.174459 24.823602 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001535 6.215273 21.453657 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195797 7.735076 21.406884 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193359 6.228206 24.987018 ( 0.0000, 0.0000, 0.0000) 69 O 3.190565 6.152993 26.666742 ( 0.0000, 0.0000, 0.0000) 70 O 3.190625 3.103726 26.519016 ( 0.0000, 0.0000, 0.0000) 71 O 1.968009 1.524261 24.674026 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004868 7.712911 24.590205 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004080 4.691653 24.578502 ( 0.0000, 0.0000, 1.1000) 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 09:30:25 -2.17 +inf -523.137095 3 1 +0.0006 iter: 2 09:31:28 -1.95 -1.97 -550.859103 4 1 -0.0004 iter: 3 09:32:30 -2.13 -1.39 -521.550415 4 1 +0.0025 iter: 4 09:33:32 -3.24 -2.33 -521.231361 2 1 +0.0020 iter: 5 09:34:35 -3.84 -2.80 -521.210028 3 1 +0.0021 iter: 6 09:35:37 -4.01 -2.90 -521.175478 3 1 +0.0017 iter: 7 09:36:39 -4.41 -3.05 -521.171327 2 1 +0.0018 iter: 8 09:37:41 -4.63 -3.23 -521.171386 2 1 +0.0015 iter: 9 09:38:43 -4.98 -3.14 -521.167531 2 1 +0.0018 iter: 10 09:39:46 -5.33 -3.35 -521.167005 2 1 +0.0017 iter: 11 09:40:48 -5.44 -3.38 -521.166741 2 1 +0.0014 iter: 12 09:41:50 -6.11 -3.43 -521.166380 2 1 +0.0010 iter: 13 09:42:57 -5.72 -3.47 -521.166489 2 1 +0.0025 iter: 14 09:43:59 -5.26 -3.46 -521.166289 2 1 +0.0029 iter: 15 09:45:01 -5.24 -3.51 -521.166063 2 1 +0.0036 iter: 16 09:46:03 -5.34 -3.58 -521.168371 2 1 +0.0035 iter: 17 09:47:05 -5.50 -3.31 -521.165617 2 1 +0.0039 iter: 18 09:48:07 -6.03 -3.76 -521.165381 2 1 +0.0044 iter: 19 09:49:10 -5.87 -3.97 -521.165310 2 1 +0.0027 iter: 20 09:50:12 -5.98 -4.04 -521.165304 2 1 +0.0027 iter: 21 09:51:14 -6.50 -4.08 -521.165470 2 1 +0.0027 Converged after 21 iterations. Dipole moment: (-56.454508, -49.582997, -0.355071) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002717) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000021) 1 O ( 0.000000, 0.000000, -0.000018) 2 O ( 0.000000, 0.000000, -0.000012) 3 O ( 0.000000, 0.000000, -0.000012) 4 O ( 0.000000, 0.000000, 0.000014) 5 O ( 0.000000, 0.000000, 0.000039) 6 O ( 0.000000, 0.000000, -0.000009) 7 O ( 0.000000, 0.000000, -0.000009) 8 O ( 0.000000, 0.000000, -0.000154) 9 O ( 0.000000, 0.000000, -0.000052) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.000968) 13 O ( 0.000000, 0.000000, -0.000088) 14 O ( 0.000000, 0.000000, -0.000027) 15 O ( 0.000000, 0.000000, -0.000015) 16 O ( 0.000000, 0.000000, -0.000011) 17 O ( 0.000000, 0.000000, -0.000011) 18 O ( 0.000000, 0.000000, -0.000008) 19 O ( 0.000000, 0.000000, 0.000036) 20 O ( 0.000000, 0.000000, -0.000007) 21 O ( 0.000000, 0.000000, -0.000007) 22 O ( 0.000000, 0.000000, -0.000157) 23 O ( 0.000000, 0.000000, -0.000055) 24 O ( 0.000000, 0.000000, -0.000013) 25 O ( 0.000000, 0.000000, -0.000014) 26 O ( 0.000000, 0.000000, 0.000316) 27 O ( 0.000000, 0.000000, 0.000109) 28 O ( 0.000000, 0.000000, 0.000108) 29 O ( 0.000000, 0.000000, -0.000029) 30 O ( 0.000000, 0.000000, -0.000014) 31 O ( 0.000000, 0.000000, -0.000016) 32 O ( 0.000000, 0.000000, -0.000016) 33 O ( 0.000000, 0.000000, -0.000006) 34 O ( 0.000000, 0.000000, 0.000024) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000156) 38 O ( 0.000000, 0.000000, -0.000068) 39 O ( 0.000000, 0.000000, -0.000012) 40 O ( 0.000000, 0.000000, -0.000014) 41 O ( 0.000000, 0.000000, -0.000203) 42 O ( 0.000000, 0.000000, -0.000124) 43 O ( 0.000000, 0.000000, -0.000123) 44 O ( 0.000000, 0.000000, -0.000012) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000210) 48 Ru ( 0.000000, 0.000000, -0.000089) 49 Ru ( 0.000000, 0.000000, -0.000124) 50 Ru ( 0.000000, 0.000000, 0.000265) 51 Ru ( 0.000000, 0.000000, -0.000730) 52 Ru ( 0.000000, 0.000000, 0.000150) 53 Ru ( 0.000000, 0.000000, -0.002136) 54 Ru ( 0.000000, 0.000000, 0.001853) 55 Ru ( 0.000000, 0.000000, -0.000212) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000057) 58 Ru ( 0.000000, 0.000000, 0.000109) 59 Ru ( 0.000000, 0.000000, -0.000490) 60 Ru ( 0.000000, 0.000000, -0.000588) 61 Ru ( 0.000000, 0.000000, 0.000563) 62 Ru ( 0.000000, 0.000000, -0.000228) 63 Ru ( 0.000000, 0.000000, -0.000060) 64 Ru ( 0.000000, 0.000000, -0.000036) 65 Ru ( 0.000000, 0.000000, 0.000048) 66 Ru ( 0.000000, 0.000000, -0.000472) 67 Ru ( 0.000000, 0.000000, 0.000344) 68 Ru ( 0.000000, 0.000000, 0.000415) 69 O ( 0.000000, 0.000000, 0.000091) 70 O ( 0.000000, 0.000000, 0.000171) 71 O ( 0.000000, 0.000000, -0.000089) 72 Ni ( 0.000000, 0.000000, -0.000933) 73 Ni ( 0.000000, 0.000000, 0.004590) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.671767 Potential: -544.684789 External: +0.000000 XC: -384.899820 Entropy (-ST): -0.435155 Local: +23.964949 -------------------------- Free energy: -521.383047 Extrapolated: -521.165470 Dipole-layer corrected work functions: 5.695932, 6.773187 eV Spin contamination: 0.009436 electrons Fermi level: -6.23456 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31820 0.28065 -6.31726 0.27981 0 341 -6.28300 0.24162 -6.28272 0.24126 0 342 -6.24767 0.18839 -6.24757 0.18822 0 343 -6.16255 0.06384 -6.16225 0.06353 1 340 -6.30434 0.26716 -6.30426 0.26707 1 341 -6.23181 0.16209 -6.23187 0.16218 1 342 -6.21170 0.12921 -6.21196 0.12963 1 343 -6.17140 0.07348 -6.17147 0.07355 No gap Forces in eV/Ang: 0 O 0.00045 0.01114 -0.35686 1 O -0.00007 -0.03985 0.44447 2 O -0.46497 0.01633 -0.68530 3 O 0.46483 0.01624 -0.68511 4 O -0.00047 0.00105 0.00566 5 O -0.00122 0.08021 0.44527 6 O 0.01416 0.00577 -0.05527 7 O -0.01439 0.00609 -0.05688 8 O 0.00083 -0.00029 -0.00894 9 O -0.00120 0.00302 -0.00291 10 O 0.00901 -0.00479 0.01378 11 O -0.01035 -0.00176 0.00970 12 O -0.00194 0.00571 0.02023 13 O 0.01151 -0.00040 -0.00859 14 O -0.00047 -0.03917 -0.33858 15 O 0.00015 0.02489 0.48951 16 O -0.45963 -0.01052 -0.68967 17 O 0.45968 -0.01059 -0.68971 18 O -0.00054 -0.01593 -0.01770 19 O -0.00082 -0.04263 0.55503 20 O 0.02262 -0.01266 -0.05921 21 O -0.02316 -0.01223 -0.06051 22 O -0.00047 -0.00483 -0.00253 23 O 0.00012 -0.01317 0.03063 24 O 0.00137 0.00198 0.00200 25 O -0.00083 0.00159 0.00234 26 O -0.00601 -0.03376 0.02768 27 O 0.00052 -0.00063 -0.01223 28 O -0.00041 0.01192 -0.01415 29 O 0.00018 0.02481 -0.33113 30 O 0.00021 0.00244 0.50886 31 O -0.46758 -0.00672 -0.68962 32 O 0.46764 -0.00647 -0.68997 33 O -0.00075 0.00862 -0.00458 34 O -0.00308 -0.06357 0.52724 35 O -0.02369 0.01316 -0.02925 36 O 0.02307 0.01243 -0.03000 37 O -0.00595 0.00901 -0.00661 38 O 0.00208 -0.00776 -0.00806 39 O -0.00681 0.00713 0.00529 40 O 0.00561 0.00783 0.00406 41 O 0.00234 0.00231 0.01215 42 O -0.02716 -0.00041 0.02521 43 O 0.02530 -0.01885 0.01829 44 O -0.00012 0.00412 1.37768 45 O 0.00019 0.01557 1.37907 46 O -0.00007 -0.01975 1.39757 47 Ru 0.00005 -0.00278 1.73671 48 Ru 0.00029 -0.04595 -2.31935 49 Ru 0.00023 0.03173 0.25815 50 Ru 0.00028 -0.01059 -0.30369 51 Ru -0.00103 -0.03153 0.00099 52 Ru 0.00078 -0.00505 -0.00658 53 Ru -0.00491 0.00242 0.02039 54 Ru -0.00778 -0.00399 0.01303 55 Ru -0.00005 -0.01399 1.70279 56 Ru -0.00047 0.01827 -2.33306 57 Ru -0.00113 0.00405 0.19247 58 Ru 0.00082 0.02891 -0.31575 59 Ru -0.00137 0.01377 0.00946 60 Ru -0.00022 0.03926 0.03619 61 Ru 0.02754 -0.06066 -0.01703 62 Ru -0.00006 0.02059 1.71709 63 Ru 0.00002 0.03794 -2.30006 64 Ru -0.00082 -0.05141 0.15359 65 Ru 0.00009 -0.00910 -0.35504 66 Ru -0.00305 0.00175 0.02542 67 Ru 0.00059 -0.02615 -0.00913 68 Ru -0.00708 0.04135 0.03020 69 O 0.00403 0.01352 0.02182 70 O 0.01203 -0.04291 -0.03076 71 O -0.00705 -0.01248 -0.00100 72 Ni -0.00144 0.00168 0.02141 73 Ni -0.00097 -0.00299 0.01043 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196984 0.007744 20.153805 ( 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 -0.002000 0.004149 23.386536 ( 0.0000, 0.0000, 0.0000) 9 O 3.196476 0.001957 22.597816 ( 0.0000, 0.0000, 0.0000) 10 O 1.236808 1.555806 21.426635 ( 0.0000, 0.0000, 0.0000) 11 O 5.156742 1.556803 21.425453 ( 0.0000, 0.0000, 0.0000) 12 O -0.000674 0.062742 25.857486 ( 0.0000, 0.0000, 0.0000) 13 O 4.420579 1.525121 24.673037 ( 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 3.197030 3.115355 20.161451 ( 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 -0.001405 3.087182 23.373659 ( 0.0000, 0.0000, 0.0000) 23 O 3.196111 3.080475 22.743130 ( 0.0000, 0.0000, 0.0000) 24 O 1.251129 4.650562 21.421406 ( 0.0000, 0.0000, 0.0000) 25 O 5.142351 4.649726 21.420658 ( 0.0000, 0.0000, 0.0000) 26 O -0.011423 3.005090 25.840628 ( 0.0000, 0.0000, 0.0000) 27 O 4.416846 4.708354 24.592743 ( 0.0000, 0.0000, 0.0000) 28 O 1.970191 4.710608 24.593182 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196873 6.202401 20.164660 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008404 6.227841 23.308992 ( 0.0000, 0.0000, 0.0000) 38 O 3.195946 6.228120 22.663382 ( 0.0000, 0.0000, 0.0000) 39 O 1.244516 7.774904 21.402481 ( 0.0000, 0.0000, 0.0000) 40 O 5.145931 7.775771 21.399685 ( 0.0000, 0.0000, 0.0000) 41 O -0.012158 6.192427 25.713852 ( 0.0000, 0.0000, 0.0000) 42 O 4.400662 7.771202 24.712646 ( 0.0000, 0.0000, 0.0000) 43 O 1.986342 7.767806 24.710184 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001752 -0.002441 21.447554 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196673 1.589601 21.416042 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193938 -0.017450 24.453303 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003149 1.534614 24.785389 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000702 3.108950 21.458024 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196788 4.665830 21.450911 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194863 3.173517 24.822170 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001590 6.215321 21.454489 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195771 7.735326 21.406662 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193265 6.228471 24.987641 ( 0.0000, 0.0000, 0.0000) 69 O 3.190796 6.152667 26.667605 ( 0.0000, 0.0000, 0.0000) 70 O 3.191437 3.100093 26.517918 ( 0.0000, 0.0000, 0.0000) 71 O 1.968025 1.523557 24.673517 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004871 7.712653 24.590631 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004054 4.691897 24.578585 ( 0.0000, 0.0000, 1.1000) 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 09:53:33 -2.73 +inf -530.696788 3 1 +0.0014 iter: 2 09:54:35 -1.23 -1.59 -658.475691 36 1 +0.0003 iter: 3 09:55:38 -1.66 -1.14 -525.162294 36 1 -0.0001 iter: 4 09:56:40 -2.07 -1.84 -521.587584 4 1 +0.0027 iter: 5 09:57:43 -2.24 -2.38 -521.439752 4 1 +0.0029 iter: 6 09:58:45 -3.23 -2.37 -521.205353 3 1 +0.0020 iter: 7 09:59:47 -3.59 -2.93 -521.187882 3 1 +0.0022 iter: 8 10:00:49 -3.69 -3.06 -521.183206 2 1 +0.0019 iter: 9 10:01:52 -4.23 -2.98 -521.172622 2 1 +0.0019 iter: 10 10:02:53 -4.44 -3.22 -521.169792 2 1 +0.0018 iter: 11 10:03:56 -4.63 -3.33 -521.167536 2 1 +0.0020 iter: 12 10:04:58 -5.12 -3.54 -521.167459 2 1 +0.0020 iter: 13 10:06:00 -5.23 -3.57 -521.167719 2 1 +0.0020 iter: 14 10:07:03 -5.54 -3.51 -521.167264 2 1 +0.0021 iter: 15 10:08:05 -5.76 -3.61 -521.166960 2 1 +0.0023 iter: 16 10:09:07 -5.93 -3.73 -521.166709 2 1 +0.0027 iter: 17 10:10:09 -6.48 -3.82 -521.166605 2 1 +0.0025 iter: 18 10:11:11 -6.54 -3.81 -521.166334 2 1 +0.0027 iter: 19 10:12:14 -6.58 -3.89 -521.166088 2 1 +0.0026 iter: 20 10:13:16 -6.38 -3.96 -521.165687 2 1 +0.0029 iter: 21 10:14:18 -6.27 -4.13 -521.165543 2 1 +0.0023 Converged after 21 iterations. Dipole moment: (-56.401851, -49.503463, -0.354318) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002028) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000011) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000008) 5 O ( 0.000000, 0.000000, 0.000023) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000087) 9 O ( 0.000000, 0.000000, -0.000025) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.000477) 13 O ( 0.000000, 0.000000, -0.000037) 14 O ( 0.000000, 0.000000, -0.000016) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000006) 17 O ( 0.000000, 0.000000, -0.000006) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000017) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000075) 23 O ( 0.000000, 0.000000, -0.000011) 24 O ( 0.000000, 0.000000, -0.000009) 25 O ( 0.000000, 0.000000, -0.000010) 26 O ( 0.000000, 0.000000, 0.000228) 27 O ( 0.000000, 0.000000, 0.000064) 28 O ( 0.000000, 0.000000, 0.000064) 29 O ( 0.000000, 0.000000, -0.000016) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, -0.000008) 32 O ( 0.000000, 0.000000, -0.000008) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000015) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000075) 38 O ( 0.000000, 0.000000, -0.000035) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000008) 41 O ( 0.000000, 0.000000, -0.000100) 42 O ( 0.000000, 0.000000, -0.000070) 43 O ( 0.000000, 0.000000, -0.000069) 44 O ( 0.000000, 0.000000, 0.000029) 45 O ( 0.000000, 0.000000, 0.000043) 46 O ( 0.000000, 0.000000, 0.000024) 47 Ru ( 0.000000, 0.000000, -0.000116) 48 Ru ( 0.000000, 0.000000, 0.000167) 49 Ru ( 0.000000, 0.000000, -0.000097) 50 Ru ( 0.000000, 0.000000, 0.000159) 51 Ru ( 0.000000, 0.000000, -0.000454) 52 Ru ( 0.000000, 0.000000, 0.000143) 53 Ru ( 0.000000, 0.000000, -0.001050) 54 Ru ( 0.000000, 0.000000, 0.001114) 55 Ru ( 0.000000, 0.000000, -0.000145) 56 Ru ( 0.000000, 0.000000, 0.000123) 57 Ru ( 0.000000, 0.000000, -0.000042) 58 Ru ( 0.000000, 0.000000, 0.000076) 59 Ru ( 0.000000, 0.000000, -0.000322) 60 Ru ( 0.000000, 0.000000, -0.000291) 61 Ru ( 0.000000, 0.000000, 0.000245) 62 Ru ( 0.000000, 0.000000, -0.000128) 63 Ru ( 0.000000, 0.000000, 0.000046) 64 Ru ( 0.000000, 0.000000, -0.000036) 65 Ru ( 0.000000, 0.000000, 0.000047) 66 Ru ( 0.000000, 0.000000, -0.000288) 67 Ru ( 0.000000, 0.000000, 0.000227) 68 Ru ( 0.000000, 0.000000, 0.000214) 69 O ( 0.000000, 0.000000, 0.000049) 70 O ( 0.000000, 0.000000, 0.000051) 71 O ( 0.000000, 0.000000, -0.000037) 72 Ni ( 0.000000, 0.000000, -0.000784) 73 Ni ( 0.000000, 0.000000, 0.002577) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.083307 Potential: -545.092082 External: +0.000000 XC: -384.907268 Entropy (-ST): -0.434844 Local: +23.967921 -------------------------- Free energy: -521.382965 Extrapolated: -521.165543 Dipole-layer corrected work functions: 5.698950, 6.773921 eV Spin contamination: 0.005256 electrons Fermi level: -6.23644 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32030 0.28084 -6.31972 0.28033 0 341 -6.28456 0.24120 -6.28435 0.24093 0 342 -6.24943 0.18820 -6.24936 0.18809 0 343 -6.16410 0.06350 -6.16390 0.06329 1 340 -6.30560 0.26651 -6.30547 0.26637 1 341 -6.23330 0.16145 -6.23332 0.16148 1 342 -6.21365 0.12934 -6.21375 0.12949 1 343 -6.17343 0.07366 -6.17342 0.07364 No gap Forces in eV/Ang: 0 O 0.00055 0.01065 -0.36472 1 O -0.00006 -0.03908 0.44367 2 O -0.46790 0.01627 -0.68126 3 O 0.46775 0.01616 -0.68105 4 O -0.00054 -0.00655 -0.00210 5 O -0.00123 0.08306 0.45050 6 O 0.01345 0.00394 -0.06250 7 O -0.01372 0.00422 -0.06402 8 O 0.00281 -0.01930 -0.00911 9 O -0.00066 -0.01805 0.00953 10 O 0.00411 -0.01087 0.00597 11 O -0.00666 -0.00897 0.00237 12 O -0.00147 0.01045 -0.01624 13 O 0.00882 -0.01719 -0.00811 14 O -0.00055 -0.03988 -0.34594 15 O 0.00017 0.02356 0.48846 16 O -0.46267 -0.01066 -0.68585 17 O 0.46271 -0.01073 -0.68591 18 O -0.00067 0.02050 -0.00552 19 O -0.00062 -0.04764 0.55707 20 O 0.01540 -0.01299 -0.05653 21 O -0.01597 -0.01243 -0.05804 22 O 0.00274 0.01610 0.00490 23 O -0.00043 0.01055 0.01442 24 O 0.00855 -0.00316 0.00100 25 O -0.01055 -0.00521 -0.00050 26 O 0.00143 -0.02736 -0.02029 27 O -0.01083 0.00377 0.00325 28 O 0.01833 -0.00167 0.00564 29 O 0.00027 0.02490 -0.34002 30 O 0.00029 0.00353 0.50841 31 O -0.47054 -0.00660 -0.68561 32 O 0.47063 -0.00634 -0.68599 33 O -0.00032 -0.01795 -0.01649 34 O -0.00316 -0.06141 0.53680 35 O -0.02672 0.01595 -0.03323 36 O 0.02604 0.01524 -0.03400 37 O -0.00992 -0.00771 0.01142 38 O 0.00238 -0.00488 0.00615 39 O 0.00824 0.00027 0.00664 40 O -0.01064 0.00312 0.00413 41 O -0.00035 -0.00398 -0.00165 42 O 0.00422 0.00034 0.00860 43 O -0.00443 -0.00224 0.00414 44 O -0.00019 0.00460 1.37002 45 O 0.00012 0.01508 1.37087 46 O 0.00007 -0.01972 1.39111 47 Ru 0.00004 -0.00304 1.73344 48 Ru 0.00026 -0.04595 -2.32828 49 Ru 0.00016 0.02775 0.25097 50 Ru 0.00038 -0.00975 -0.30574 51 Ru -0.00120 0.01309 -0.00854 52 Ru 0.00022 0.01319 -0.02734 53 Ru 0.00350 0.01299 0.00426 54 Ru 0.00387 0.00536 0.02619 55 Ru -0.00004 -0.01404 1.69980 56 Ru -0.00048 0.01934 -2.34183 57 Ru -0.00106 0.01524 0.18182 58 Ru 0.00088 0.02802 -0.31964 59 Ru -0.00013 0.01349 0.00128 60 Ru 0.00105 -0.01528 0.00364 61 Ru -0.01155 0.01228 0.03413 62 Ru -0.00010 0.02097 1.71411 63 Ru -0.00001 0.03657 -2.30812 64 Ru -0.00066 -0.06040 0.13960 65 Ru 0.00015 -0.00955 -0.36103 66 Ru 0.00094 -0.00647 -0.02855 67 Ru -0.00029 -0.01086 0.00148 68 Ru 0.00373 -0.02210 0.05607 69 O 0.00274 0.00156 -0.02837 70 O -0.00518 -0.01901 -0.04742 71 O -0.01088 0.00089 -0.00219 72 Ni -0.00326 0.01733 0.02255 73 Ni 0.00098 -0.01870 0.01370 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196976 0.007660 20.153809 ( 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 -0.001956 0.004005 23.386520 ( 0.0000, 0.0000, 0.0000) 9 O 3.196459 0.001767 22.597910 ( 0.0000, 0.0000, 0.0000) 10 O 1.236771 1.555681 21.426896 ( 0.0000, 0.0000, 0.0000) 11 O 5.156738 1.556711 21.425654 ( 0.0000, 0.0000, 0.0000) 12 O -0.000690 0.062800 25.857609 ( 0.0000, 0.0000, 0.0000) 13 O 4.420651 1.524945 24.672898 ( 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 3.197020 3.115583 20.161458 ( 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 -0.001380 3.087307 23.373820 ( 0.0000, 0.0000, 0.0000) 23 O 3.196112 3.080638 22.743291 ( 0.0000, 0.0000, 0.0000) 24 O 1.251111 4.650548 21.421463 ( 0.0000, 0.0000, 0.0000) 25 O 5.142344 4.649687 21.420699 ( 0.0000, 0.0000, 0.0000) 26 O -0.011441 3.004813 25.840690 ( 0.0000, 0.0000, 0.0000) 27 O 4.416862 4.708457 24.592836 ( 0.0000, 0.0000, 0.0000) 28 O 1.970277 4.710651 24.593294 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196868 6.202264 20.164514 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008567 6.227665 23.309086 ( 0.0000, 0.0000, 0.0000) 38 O 3.195980 6.228028 22.663486 ( 0.0000, 0.0000, 0.0000) 39 O 1.244535 7.774896 21.402624 ( 0.0000, 0.0000, 0.0000) 40 O 5.145883 7.775798 21.399793 ( 0.0000, 0.0000, 0.0000) 41 O -0.012155 6.192399 25.713896 ( 0.0000, 0.0000, 0.0000) 42 O 4.400622 7.771150 24.712828 ( 0.0000, 0.0000, 0.0000) 43 O 1.986370 7.767697 24.710288 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001774 -0.002354 21.447599 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196672 1.589624 21.415852 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193973 -0.017422 24.453450 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003104 1.534632 24.785371 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000706 3.109027 21.458174 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196798 4.665704 21.450949 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194798 3.173499 24.821903 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001590 6.215260 21.454353 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195762 7.735271 21.406674 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193295 6.228300 24.987953 ( 0.0000, 0.0000, 0.0000) 69 O 3.190840 6.152656 26.667592 ( 0.0000, 0.0000, 0.0000) 70 O 3.191422 3.099717 26.517508 ( 0.0000, 0.0000, 0.0000) 71 O 1.967951 1.523602 24.673463 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004910 7.712903 24.590924 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004040 4.691643 24.578755 ( 0.0000, 0.0000, 1.1000) 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 10:16:36 -3.82 +inf -521.792418 3 1 +0.0053 iter: 2 10:17:39 -2.48 -2.18 -531.756686 3 1 +0.0000 iter: 3 10:18:41 -2.86 -1.62 -521.577595 4 1 +0.0042 iter: 4 10:19:43 -3.04 -2.31 -521.180550 3 1 +0.0035 iter: 5 10:20:46 -3.71 -3.12 -521.170849 3 1 +0.0036 iter: 6 10:21:48 -4.23 -3.40 -521.167332 2 1 +0.0040 iter: 7 10:22:50 -4.84 -3.82 -521.166415 2 1 +0.0042 iter: 8 10:23:52 -5.12 -3.92 -521.166218 2 1 +0.0032 iter: 9 10:24:55 -6.07 -3.80 -521.166029 2 1 +0.0024 iter: 10 10:25:57 -6.32 -4.17 -521.165863 2 1 +0.0018 Converged after 10 iterations. Dipole moment: (-56.394738, -49.479153, -0.352556) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001896) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, -0.000011) 2 O ( 0.000000, 0.000000, -0.000010) 3 O ( 0.000000, 0.000000, -0.000011) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, 0.000024) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, -0.000101) 9 O ( 0.000000, 0.000000, -0.000024) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000519) 13 O ( 0.000000, 0.000000, -0.000042) 14 O ( 0.000000, 0.000000, -0.000018) 15 O ( 0.000000, 0.000000, -0.000009) 16 O ( 0.000000, 0.000000, -0.000010) 17 O ( 0.000000, 0.000000, -0.000010) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, 0.000018) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000086) 23 O ( 0.000000, 0.000000, -0.000026) 24 O ( 0.000000, 0.000000, -0.000008) 25 O ( 0.000000, 0.000000, -0.000009) 26 O ( 0.000000, 0.000000, 0.000229) 27 O ( 0.000000, 0.000000, 0.000071) 28 O ( 0.000000, 0.000000, 0.000071) 29 O ( 0.000000, 0.000000, -0.000018) 30 O ( 0.000000, 0.000000, -0.000009) 31 O ( 0.000000, 0.000000, -0.000012) 32 O ( 0.000000, 0.000000, -0.000012) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000015) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000096) 38 O ( 0.000000, 0.000000, -0.000037) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000008) 41 O ( 0.000000, 0.000000, -0.000129) 42 O ( 0.000000, 0.000000, -0.000068) 43 O ( 0.000000, 0.000000, -0.000068) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000153) 48 Ru ( 0.000000, 0.000000, -0.000050) 49 Ru ( 0.000000, 0.000000, -0.000086) 50 Ru ( 0.000000, 0.000000, 0.000165) 51 Ru ( 0.000000, 0.000000, -0.000469) 52 Ru ( 0.000000, 0.000000, 0.000108) 53 Ru ( 0.000000, 0.000000, -0.001006) 54 Ru ( 0.000000, 0.000000, 0.001047) 55 Ru ( 0.000000, 0.000000, -0.000181) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, -0.000041) 58 Ru ( 0.000000, 0.000000, 0.000068) 59 Ru ( 0.000000, 0.000000, -0.000310) 60 Ru ( 0.000000, 0.000000, -0.000278) 61 Ru ( 0.000000, 0.000000, 0.000350) 62 Ru ( 0.000000, 0.000000, -0.000166) 63 Ru ( 0.000000, 0.000000, -0.000034) 64 Ru ( 0.000000, 0.000000, -0.000033) 65 Ru ( 0.000000, 0.000000, 0.000040) 66 Ru ( 0.000000, 0.000000, -0.000327) 67 Ru ( 0.000000, 0.000000, 0.000210) 68 Ru ( 0.000000, 0.000000, 0.000249) 69 O ( 0.000000, 0.000000, 0.000063) 70 O ( 0.000000, 0.000000, 0.000109) 71 O ( 0.000000, 0.000000, -0.000042) 72 Ni ( 0.000000, 0.000000, -0.000650) 73 Ni ( 0.000000, 0.000000, 0.002976) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.699723 Potential: -544.712070 External: +0.000000 XC: -384.908834 Entropy (-ST): -0.434409 Local: +23.972522 -------------------------- Free energy: -521.383068 Extrapolated: -521.165863 Dipole-layer corrected work functions: 5.701141, 6.770764 eV Spin contamination: 0.005638 electrons Fermi level: -6.23595 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32022 0.28120 -6.31960 0.28066 0 341 -6.28432 0.24153 -6.28418 0.24135 0 342 -6.24896 0.18823 -6.24890 0.18813 0 343 -6.16313 0.06301 -6.16294 0.06281 1 340 -6.30529 0.26669 -6.30526 0.26666 1 341 -6.23259 0.16107 -6.23264 0.16114 1 342 -6.21308 0.12919 -6.21321 0.12941 1 343 -6.17284 0.07353 -6.17286 0.07356 No gap Forces in eV/Ang: 0 O 0.00056 0.01038 -0.36384 1 O -0.00008 -0.03882 0.44281 2 O -0.46603 0.01600 -0.69876 3 O 0.46587 0.01590 -0.69853 4 O -0.00067 -0.00604 -0.00726 5 O -0.00127 0.08456 0.45336 6 O 0.01436 0.00390 -0.06302 7 O -0.01465 0.00418 -0.06461 8 O 0.00344 -0.02632 -0.02004 9 O -0.00088 -0.02737 0.01114 10 O 0.00660 -0.01683 0.00070 11 O -0.00991 -0.01472 -0.00370 12 O -0.00134 0.00507 -0.02053 13 O 0.00955 -0.03313 -0.01034 14 O -0.00054 -0.03926 -0.34482 15 O 0.00018 0.02358 0.48813 16 O -0.46111 -0.01054 -0.70320 17 O 0.46116 -0.01061 -0.70325 18 O -0.00089 0.02863 -0.00295 19 O -0.00058 -0.04751 0.55878 20 O 0.01600 -0.01308 -0.05768 21 O -0.01658 -0.01252 -0.05915 22 O 0.00263 0.02408 -0.00084 23 O 0.00046 0.02285 0.01957 24 O 0.01093 -0.00493 -0.00173 25 O -0.01454 -0.00790 -0.00338 26 O 0.00112 -0.03129 -0.02539 27 O -0.01780 0.01089 -0.00365 28 O 0.03132 -0.00519 -0.00161 29 O 0.00026 0.02518 -0.33893 30 O 0.00029 0.00343 0.50707 31 O -0.46844 -0.00651 -0.70304 32 O 0.46853 -0.00623 -0.70341 33 O -0.00021 -0.02419 -0.02525 34 O -0.00328 -0.06227 0.54250 35 O -0.02518 0.01596 -0.03472 36 O 0.02450 0.01523 -0.03550 37 O -0.01072 -0.01331 0.00231 38 O 0.00255 -0.00068 0.01254 39 O 0.01634 -0.00556 0.00284 40 O -0.01993 -0.00083 0.00001 41 O -0.00032 -0.00112 0.01974 42 O 0.00843 0.00521 0.01039 43 O -0.00793 0.00342 0.00535 44 O -0.00019 0.00466 1.37672 45 O 0.00013 0.01484 1.37738 46 O 0.00006 -0.01974 1.39754 47 Ru 0.00004 -0.00294 1.71227 48 Ru 0.00025 -0.04613 -2.34168 49 Ru 0.00016 0.02889 0.25432 50 Ru 0.00040 -0.00912 -0.30214 51 Ru -0.00071 0.00551 -0.01010 52 Ru 0.00017 0.00551 -0.02292 53 Ru 0.00349 0.01010 -0.00118 54 Ru 0.00211 0.00175 0.02696 55 Ru -0.00004 -0.01387 1.67903 56 Ru -0.00049 0.01929 -2.35517 57 Ru -0.00112 0.01564 0.18689 58 Ru 0.00088 0.02829 -0.31641 59 Ru -0.00041 0.01138 -0.00460 60 Ru 0.00116 -0.00685 -0.00390 61 Ru -0.00752 0.00211 0.02073 62 Ru -0.00009 0.02079 1.69265 63 Ru 0.00000 0.03683 -2.32215 64 Ru -0.00069 -0.06146 0.14522 65 Ru 0.00014 -0.01003 -0.35783 66 Ru 0.00032 -0.00681 -0.02697 67 Ru -0.00005 -0.00680 -0.00016 68 Ru 0.00256 -0.01453 0.03748 69 O 0.00257 0.00942 -0.02692 70 O -0.00791 -0.01979 -0.05243 71 O -0.01482 0.00164 -0.00339 72 Ni -0.00297 0.01450 0.01761 73 Ni 0.00015 -0.01439 0.00927 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196372 0.001634 20.154235 ( 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 0.001117 -0.006211 23.385660 ( 0.0000, 0.0000, 0.0000) 9 O 3.195215 -0.011666 22.604623 ( 0.0000, 0.0000, 0.0000) 10 O 1.234078 1.546829 21.445785 ( 0.0000, 0.0000, 0.0000) 11 O 5.156608 1.550193 21.440325 ( 0.0000, 0.0000, 0.0000) 12 O -0.001892 0.067132 25.866529 ( 0.0000, 0.0000, 0.0000) 13 O 4.425850 1.512681 24.662875 ( 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 3.196280 3.131665 20.161911 ( 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 0.000392 3.096111 23.385558 ( 0.0000, 0.0000, 0.0000) 23 O 3.196192 3.091923 22.754659 ( 0.0000, 0.0000, 0.0000) 24 O 1.249725 4.649555 21.425615 ( 0.0000, 0.0000, 0.0000) 25 O 5.141968 4.647013 21.423683 ( 0.0000, 0.0000, 0.0000) 26 O -0.012746 2.984924 25.845316 ( 0.0000, 0.0000, 0.0000) 27 O 4.418171 4.715694 24.599758 ( 0.0000, 0.0000, 0.0000) 28 O 1.976142 4.713879 24.601534 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196471 6.192648 20.154157 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.020323 6.215180 23.316049 ( 0.0000, 0.0000, 0.0000) 38 O 3.198450 6.221308 22.670746 ( 0.0000, 0.0000, 0.0000) 39 O 1.245697 7.774472 21.413061 ( 0.0000, 0.0000, 0.0000) 40 O 5.142704 7.777823 21.407672 ( 0.0000, 0.0000, 0.0000) 41 O -0.011975 6.190368 25.716508 ( 0.0000, 0.0000, 0.0000) 42 O 4.397654 7.767202 24.725953 ( 0.0000, 0.0000, 0.0000) 43 O 1.988517 7.759624 24.717835 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003323 0.004014 21.450916 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196619 1.591377 21.402099 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196492 -0.015408 24.464223 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000198 1.535999 24.783862 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000984 3.114623 21.469079 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197476 4.656422 21.453751 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190071 3.172441 24.802824 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001521 6.210930 21.444647 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195094 7.731324 21.407557 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195509 6.215761 25.010835 ( 0.0000, 0.0000, 0.0000) 69 O 3.194019 6.151613 26.666570 ( 0.0000, 0.0000, 0.0000) 70 O 3.190413 3.072505 26.488209 ( 0.0000, 0.0000, 0.0000) 71 O 1.962709 1.526785 24.669572 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.007697 7.730949 24.612094 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.002992 4.673276 24.590998 ( 0.0000, 0.0000, 1.1000) 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 10:28:16 -1.56 +inf -523.081042 4 1 +0.0011 iter: 2 10:29:19 -1.79 -1.97 -546.114557 4 1 +0.0009 iter: 3 10:30:21 -2.05 -1.41 -522.587630 4 1 +0.0021 iter: 4 10:31:23 -3.14 -2.04 -521.352092 3 1 +0.0015 iter: 5 10:32:26 -3.72 -2.53 -521.276856 3 1 +0.0015 iter: 6 10:33:29 -3.41 -2.58 -521.192890 3 1 +0.0015 iter: 7 10:34:31 -4.15 -2.58 -521.133329 3 1 +0.0011 iter: 8 10:35:33 -4.11 -2.91 -521.139401 3 1 +0.0010 iter: 9 10:36:36 -4.30 -2.79 -521.121701 2 1 +0.0008 iter: 10 10:37:38 -4.64 -2.99 -521.119564 2 1 +0.0008 iter: 11 10:38:40 -4.66 -3.03 -521.118656 3 1 +0.0010 iter: 12 10:39:43 -5.30 -3.07 -521.115788 2 1 +0.0011 iter: 13 10:40:45 -4.97 -3.18 -521.116583 2 1 +0.0011 iter: 14 10:41:48 -4.64 -3.14 -521.114797 2 1 +0.0013 iter: 15 10:42:50 -4.76 -3.25 -521.114025 2 1 +0.0011 iter: 16 10:43:52 -4.78 -3.33 -521.119550 2 1 +0.0009 iter: 17 10:44:54 -5.11 -3.10 -521.113202 3 1 +0.0010 iter: 18 10:45:56 -5.40 -3.46 -521.112542 2 1 +0.0009 iter: 19 10:46:59 -5.10 -3.65 -521.112435 2 1 +0.0011 iter: 20 10:48:01 -5.34 -3.71 -521.112384 2 1 +0.0010 iter: 21 10:49:03 -5.74 -3.72 -521.113978 3 1 +0.0012 iter: 22 10:50:05 -5.79 -3.43 -521.112272 2 1 +0.0014 iter: 23 10:51:08 -6.45 -3.88 -521.112280 2 1 +0.0013 iter: 24 10:52:10 -6.51 -3.89 -521.112275 2 1 +0.0016 iter: 25 10:53:12 -6.64 -3.93 -521.112363 2 1 +0.0011 iter: 26 10:54:14 -7.01 -3.90 -521.112260 2 1 +0.0016 iter: 27 10:55:16 -6.88 -3.97 -521.112304 2 1 +0.0009 iter: 28 10:56:19 -6.61 -4.01 -521.112301 2 1 +0.0015 Converged after 28 iterations. Dipole moment: (-55.853349, -47.726534, -0.334705) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001233) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000009) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000009) 3 O ( 0.000000, 0.000000, -0.000009) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, 0.000020) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000087) 9 O ( 0.000000, 0.000000, -0.000035) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000460) 13 O ( 0.000000, 0.000000, -0.000059) 14 O ( 0.000000, 0.000000, -0.000012) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000008) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, -0.000007) 19 O ( 0.000000, 0.000000, 0.000017) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000080) 23 O ( 0.000000, 0.000000, -0.000024) 24 O ( 0.000000, 0.000000, -0.000009) 25 O ( 0.000000, 0.000000, -0.000011) 26 O ( 0.000000, 0.000000, 0.000021) 27 O ( 0.000000, 0.000000, 0.000068) 28 O ( 0.000000, 0.000000, 0.000066) 29 O ( 0.000000, 0.000000, -0.000015) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, -0.000011) 32 O ( 0.000000, 0.000000, -0.000012) 33 O ( 0.000000, 0.000000, -0.000004) 34 O ( 0.000000, 0.000000, 0.000012) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000095) 38 O ( 0.000000, 0.000000, -0.000037) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000008) 41 O ( 0.000000, 0.000000, -0.000110) 42 O ( 0.000000, 0.000000, -0.000075) 43 O ( 0.000000, 0.000000, -0.000069) 44 O ( 0.000000, 0.000000, 0.000033) 45 O ( 0.000000, 0.000000, 0.000038) 46 O ( 0.000000, 0.000000, 0.000016) 47 Ru ( 0.000000, 0.000000, -0.000151) 48 Ru ( 0.000000, 0.000000, 0.000192) 49 Ru ( 0.000000, 0.000000, -0.000084) 50 Ru ( 0.000000, 0.000000, 0.000158) 51 Ru ( 0.000000, 0.000000, -0.000353) 52 Ru ( 0.000000, 0.000000, 0.000046) 53 Ru ( 0.000000, 0.000000, -0.001204) 54 Ru ( 0.000000, 0.000000, 0.000460) 55 Ru ( 0.000000, 0.000000, -0.000155) 56 Ru ( 0.000000, 0.000000, 0.000078) 57 Ru ( 0.000000, 0.000000, -0.000051) 58 Ru ( 0.000000, 0.000000, 0.000082) 59 Ru ( 0.000000, 0.000000, -0.000257) 60 Ru ( 0.000000, 0.000000, -0.000332) 61 Ru ( 0.000000, 0.000000, 0.000291) 62 Ru ( 0.000000, 0.000000, -0.000147) 63 Ru ( 0.000000, 0.000000, 0.000037) 64 Ru ( 0.000000, 0.000000, -0.000029) 65 Ru ( 0.000000, 0.000000, 0.000017) 66 Ru ( 0.000000, 0.000000, -0.000302) 67 Ru ( 0.000000, 0.000000, 0.000213) 68 Ru ( 0.000000, 0.000000, 0.000247) 69 O ( 0.000000, 0.000000, 0.000057) 70 O ( 0.000000, 0.000000, 0.000071) 71 O ( 0.000000, 0.000000, -0.000048) 72 Ni ( 0.000000, 0.000000, -0.000557) 73 Ni ( 0.000000, 0.000000, 0.002828) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +386.517033 Potential: -546.177507 External: +0.000000 XC: -385.206199 Entropy (-ST): -0.431123 Local: +23.969933 -------------------------- Free energy: -521.327862 Extrapolated: -521.112301 Dipole-layer corrected work functions: 5.700464, 6.715929 eV Spin contamination: 0.005587 electrons Fermi level: -6.20820 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29322 0.28186 -6.29267 0.28138 0 341 -6.25470 0.23903 -6.25455 0.23883 0 342 -6.22534 0.19496 -6.22529 0.19488 0 343 -6.13263 0.06025 -6.13249 0.06011 1 340 -6.27930 0.26856 -6.27922 0.26847 1 341 -6.20534 0.16191 -6.20538 0.16198 1 342 -6.18438 0.12770 -6.18448 0.12787 1 343 -6.14165 0.06967 -6.14167 0.06969 No gap Forces in eV/Ang: 0 O 0.00065 0.01530 -0.36255 1 O 0.00012 -0.04229 0.45291 2 O -0.46284 0.01606 -0.69192 3 O 0.46190 0.01633 -0.69116 4 O -0.00024 0.07226 0.00204 5 O -0.00557 0.11423 0.49860 6 O 0.00559 0.00811 -0.03792 7 O -0.00630 0.00963 -0.04114 8 O -0.03591 0.18941 0.13859 9 O 0.00308 0.20422 -0.06724 10 O 0.05397 0.21721 -0.18879 11 O 0.02249 0.17800 -0.13967 12 O 0.01877 0.00426 0.01572 13 O -0.00191 0.16913 0.02172 14 O -0.00085 -0.03564 -0.34277 15 O 0.00113 0.02702 0.48399 16 O -0.45894 -0.01130 -0.69749 17 O 0.45912 -0.01108 -0.69762 18 O 0.00225 -0.29443 -0.08875 19 O -0.00013 -0.06421 0.67300 20 O 0.02994 -0.01663 -0.07749 21 O -0.03195 -0.01449 -0.08061 22 O -0.01697 -0.08541 -0.12285 23 O -0.00357 -0.25846 -0.18620 24 O 0.07886 0.03494 -0.05934 25 O -0.02935 0.05015 -0.06653 26 O 0.02446 0.31543 0.24340 27 O -0.02174 -0.23897 -0.00029 28 O -0.16933 -0.13711 -0.03516 29 O 0.00088 0.02598 -0.33510 30 O 0.00047 -0.00077 0.50375 31 O -0.46489 -0.00711 -0.69544 32 O 0.46495 -0.00636 -0.69623 33 O 0.00276 0.07321 0.29832 34 O -0.00372 -0.05529 0.49749 35 O -0.01874 0.01638 -0.03480 36 O 0.01802 0.01407 -0.03538 37 O 0.06359 0.21826 -0.12848 38 O -0.01598 0.04873 -0.17400 39 O -0.07133 -0.02442 -0.12202 40 O 0.08448 -0.03585 -0.10348 41 O 0.01410 -0.02240 0.09097 42 O 0.03609 0.05029 0.00410 43 O -0.03893 0.09196 0.03235 44 O -0.00013 0.00734 1.35884 45 O 0.00012 0.01408 1.37080 46 O -0.00042 -0.02417 1.38862 47 Ru -0.00012 -0.00215 1.73188 48 Ru 0.00054 -0.05557 -2.33501 49 Ru -0.00009 0.01583 0.23107 50 Ru 0.00215 -0.01183 -0.29545 51 Ru 0.01440 -0.36449 0.03310 52 Ru -0.02920 -0.10546 0.37118 53 Ru -0.10581 -0.26959 -0.16054 54 Ru -0.08702 -0.35311 -0.12135 55 Ru -0.00027 -0.01322 1.69516 56 Ru -0.00063 0.02735 -2.34723 57 Ru -0.00277 0.05756 0.14428 58 Ru 0.00174 -0.00290 -0.31859 59 Ru -0.00377 -0.22451 -0.04541 60 Ru -0.01431 0.38083 0.02267 61 Ru 0.16420 0.05426 -0.27239 62 Ru 0.00000 0.02167 1.70975 63 Ru 0.00033 0.04175 -2.31432 64 Ru -0.00040 -0.08083 0.06990 65 Ru -0.00031 0.00426 -0.37359 66 Ru -0.01461 0.12982 0.48479 67 Ru -0.00065 -0.20011 0.09528 68 Ru 0.01028 0.45839 -1.09958 69 O -0.01400 -0.06388 1.12411 70 O 0.01659 0.02410 0.48307 71 O 0.07341 -0.15248 -0.04397 72 Ni 0.04488 -0.46086 -0.25497 73 Ni 0.00226 0.45923 -0.07778 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196924 0.007219 20.153814 ( 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 -0.001735 0.003158 23.386541 ( 0.0000, 0.0000, 0.0000) 9 O 3.196360 0.000722 22.598426 ( 0.0000, 0.0000, 0.0000) 10 O 1.236596 1.555073 21.428262 ( 0.0000, 0.0000, 0.0000) 11 O 5.156742 1.556264 21.426710 ( 0.0000, 0.0000, 0.0000) 12 O -0.000782 0.063231 25.858173 ( 0.0000, 0.0000, 0.0000) 13 O 4.421092 1.523990 24.672074 ( 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 3.196959 3.116673 20.161412 ( 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 -0.001232 3.088083 23.374693 ( 0.0000, 0.0000, 0.0000) 23 O 3.196103 3.081355 22.744016 ( 0.0000, 0.0000, 0.0000) 24 O 1.251101 4.650480 21.421750 ( 0.0000, 0.0000, 0.0000) 25 O 5.142242 4.649483 21.420877 ( 0.0000, 0.0000, 0.0000) 26 O -0.011508 3.003320 25.841085 ( 0.0000, 0.0000, 0.0000) 27 O 4.416847 4.708842 24.593450 ( 0.0000, 0.0000, 0.0000) 28 O 1.970743 4.710755 24.593992 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196836 6.201505 20.163824 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.009517 6.226862 23.309631 ( 0.0000, 0.0000, 0.0000) 38 O 3.196174 6.227546 22.663946 ( 0.0000, 0.0000, 0.0000) 39 O 1.244618 7.774825 21.403400 ( 0.0000, 0.0000, 0.0000) 40 O 5.145634 7.775926 21.400364 ( 0.0000, 0.0000, 0.0000) 41 O -0.012134 6.192199 25.714143 ( 0.0000, 0.0000, 0.0000) 42 O 4.400486 7.770838 24.713957 ( 0.0000, 0.0000, 0.0000) 43 O 1.986443 7.767104 24.710980 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001896 -0.002095 21.447844 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196641 1.589695 21.414912 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194117 -0.017461 24.454228 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002860 1.534480 24.785230 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000728 3.109365 21.458985 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196845 4.665136 21.451090 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194434 3.173636 24.820416 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001587 6.214992 21.453807 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195704 7.734796 21.406846 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193526 6.227472 24.989300 ( 0.0000, 0.0000, 0.0000) 69 O 3.191103 6.152493 26.668093 ( 0.0000, 0.0000, 0.0000) 70 O 3.191330 3.097294 26.515221 ( 0.0000, 0.0000, 0.0000) 71 O 1.967558 1.523687 24.673102 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005107 7.714028 24.592486 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003943 4.690478 24.579709 ( 0.0000, 0.0000, 1.1000) 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 10:58:37 -1.58 +inf -525.307709 4 1 +0.0026 iter: 2 10:59:40 -1.52 -1.77 -583.603442 4 1 +0.0038 iter: 3 11:00:42 -1.80 -1.29 -522.091302 35 1 +0.0038 iter: 4 11:01:44 -2.36 -2.15 -521.242205 3 1 +0.0029 iter: 5 11:02:47 -3.06 -2.69 -521.210083 3 1 +0.0032 iter: 6 11:03:49 -3.52 -2.76 -521.186205 2 1 +0.0034 iter: 7 11:04:52 -3.91 -2.92 -521.177083 2 1 +0.0030 iter: 8 11:05:54 -4.31 -3.02 -521.191919 3 1 +0.0051 iter: 9 11:06:56 -4.30 -2.83 -521.170665 3 1 +0.0046 iter: 10 11:07:58 -4.97 -3.11 -521.169961 2 1 +0.0051 iter: 11 11:09:00 -4.89 -3.14 -521.168498 2 1 +0.0044 iter: 12 11:10:02 -4.89 -3.23 -521.167957 2 1 +0.0053 iter: 13 11:11:04 -4.97 -3.28 -521.169379 2 1 +0.0007 iter: 14 11:12:06 -4.98 -3.20 -521.167574 2 1 -0.0005 iter: 15 11:13:08 -5.05 -3.35 -521.167013 2 1 -0.0010 iter: 16 11:14:10 -4.86 -3.47 -521.166736 2 1 -0.0014 iter: 17 11:15:12 -4.98 -3.55 -521.167302 2 1 -0.0009 iter: 18 11:16:14 -5.58 -3.42 -521.166706 2 1 -0.0001 iter: 19 11:17:17 -5.56 -3.55 -521.166438 2 1 -0.0002 iter: 20 11:18:20 -5.40 -3.60 -521.166407 2 1 +0.0001 iter: 21 11:19:23 -5.69 -3.62 -521.166559 2 1 +0.0005 iter: 22 11:20:25 -5.93 -3.59 -521.167007 2 1 -0.0004 iter: 23 11:21:27 -5.94 -3.51 -521.166369 2 1 -0.0003 iter: 24 11:22:29 -6.20 -3.70 -521.166358 2 1 -0.0007 iter: 25 11:23:31 -6.19 -3.72 -521.166356 2 1 -0.0014 iter: 26 11:24:33 -6.35 -3.73 -521.166460 2 1 -0.0008 iter: 27 11:25:35 -6.52 -3.72 -521.166319 2 1 -0.0017 iter: 28 11:26:38 -6.27 -3.79 -521.166293 2 1 -0.0004 iter: 29 11:27:40 -6.05 -3.86 -521.166269 2 1 -0.0013 iter: 30 11:28:42 -5.90 -3.92 -521.166511 2 1 +0.0004 iter: 31 11:29:44 -6.42 -3.77 -521.166255 2 1 -0.0002 iter: 32 11:30:47 -6.18 -3.92 -521.166240 2 1 +0.0017 iter: 33 11:31:49 -5.97 -4.01 -521.166240 2 1 +0.0012 iter: 34 11:32:51 -6.19 -4.00 -521.166301 2 1 +0.0029 iter: 35 11:33:53 -6.56 -3.91 -521.166278 2 1 +0.0023 iter: 36 11:34:55 -6.42 -3.86 -521.166199 2 1 +0.0040 iter: 37 11:35:57 -6.66 -4.03 -521.166195 2 1 +0.0031 Converged after 37 iterations. Dipole moment: (-56.352307, -49.324826, -0.351175) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002241) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, 0.000016) 2 O ( 0.000000, 0.000000, -0.000016) 3 O ( 0.000000, 0.000000, -0.000016) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000009) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, -0.000022) 9 O ( 0.000000, 0.000000, -0.000023) 10 O ( 0.000000, 0.000000, 0.000007) 11 O ( 0.000000, 0.000000, 0.000007) 12 O ( 0.000000, 0.000000, 0.000102) 13 O ( 0.000000, 0.000000, -0.000035) 14 O ( 0.000000, 0.000000, -0.000005) 15 O ( 0.000000, 0.000000, 0.000013) 16 O ( 0.000000, 0.000000, -0.000015) 17 O ( 0.000000, 0.000000, -0.000015) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000011) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, -0.000040) 23 O ( 0.000000, 0.000000, -0.000019) 24 O ( 0.000000, 0.000000, -0.000008) 25 O ( 0.000000, 0.000000, -0.000009) 26 O ( 0.000000, 0.000000, -0.000334) 27 O ( 0.000000, 0.000000, 0.000079) 28 O ( 0.000000, 0.000000, 0.000078) 29 O ( 0.000000, 0.000000, -0.000012) 30 O ( 0.000000, 0.000000, 0.000022) 31 O ( 0.000000, 0.000000, -0.000018) 32 O ( 0.000000, 0.000000, -0.000018) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000021) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000145) 38 O ( 0.000000, 0.000000, -0.000015) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000025) 42 O ( 0.000000, 0.000000, -0.000036) 43 O ( 0.000000, 0.000000, -0.000035) 44 O ( 0.000000, 0.000000, 0.000093) 45 O ( 0.000000, 0.000000, 0.000124) 46 O ( 0.000000, 0.000000, 0.000037) 47 Ru ( 0.000000, 0.000000, -0.000225) 48 Ru ( 0.000000, 0.000000, 0.000701) 49 Ru ( 0.000000, 0.000000, -0.000070) 50 Ru ( 0.000000, 0.000000, 0.000102) 51 Ru ( 0.000000, 0.000000, -0.000055) 52 Ru ( 0.000000, 0.000000, -0.000021) 53 Ru ( 0.000000, 0.000000, -0.000640) 54 Ru ( 0.000000, 0.000000, -0.001165) 55 Ru ( 0.000000, 0.000000, -0.000262) 56 Ru ( 0.000000, 0.000000, 0.000261) 57 Ru ( 0.000000, 0.000000, -0.000066) 58 Ru ( 0.000000, 0.000000, 0.000102) 59 Ru ( 0.000000, 0.000000, -0.000064) 60 Ru ( 0.000000, 0.000000, -0.000240) 61 Ru ( 0.000000, 0.000000, 0.000345) 62 Ru ( 0.000000, 0.000000, -0.000212) 63 Ru ( 0.000000, 0.000000, 0.000057) 64 Ru ( 0.000000, 0.000000, -0.000022) 65 Ru ( 0.000000, 0.000000, 0.000025) 66 Ru ( 0.000000, 0.000000, -0.000455) 67 Ru ( 0.000000, 0.000000, 0.000214) 68 Ru ( 0.000000, 0.000000, 0.000267) 69 O ( 0.000000, 0.000000, 0.000073) 70 O ( 0.000000, 0.000000, 0.000106) 71 O ( 0.000000, 0.000000, -0.000034) 72 Ni ( 0.000000, 0.000000, 0.000092) 73 Ni ( 0.000000, 0.000000, 0.003381) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.518021 Potential: -544.539281 External: +0.000000 XC: -384.907515 Entropy (-ST): -0.434224 Local: +23.979692 -------------------------- Free energy: -521.383307 Extrapolated: -521.166195 Dipole-layer corrected work functions: 5.701431, 6.766866 eV Spin contamination: 0.005282 electrons Fermi level: -6.23415 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31807 0.28090 -6.31736 0.28027 0 341 -6.28239 0.24136 -6.28203 0.24089 0 342 -6.24753 0.18883 -6.24746 0.18872 0 343 -6.16120 0.06287 -6.16118 0.06285 1 340 -6.30375 0.26697 -6.30349 0.26670 1 341 -6.23109 0.16158 -6.23114 0.16165 1 342 -6.21129 0.12922 -6.21122 0.12911 1 343 -6.17079 0.07324 -6.17074 0.07318 No gap Forces in eV/Ang: 0 O 0.00029 0.01017 -0.36441 1 O -0.00008 -0.04017 0.44923 2 O -0.46082 0.01617 -0.69742 3 O 0.46060 0.01609 -0.69716 4 O -0.00322 0.00742 -0.01095 5 O -0.00072 0.08783 0.46821 6 O 0.01499 0.00553 -0.04362 7 O -0.01555 0.00602 -0.04426 8 O 0.00837 -0.02953 0.00342 9 O -0.00547 -0.03238 0.02136 10 O 0.00732 -0.00640 0.00218 11 O -0.01358 -0.00648 -0.00171 12 O 0.00803 -0.00078 -0.00735 13 O 0.00725 -0.04296 -0.03456 14 O -0.00056 -0.03758 -0.34719 15 O 0.00022 0.02505 0.49400 16 O -0.45510 -0.01054 -0.70148 17 O 0.45515 -0.01061 -0.70156 18 O -0.00528 -0.00343 0.01463 19 O 0.00134 -0.06325 0.57404 20 O 0.02516 -0.01359 -0.06655 21 O -0.02583 -0.01316 -0.06797 22 O -0.00470 0.01756 0.00901 23 O 0.00529 0.00564 0.03410 24 O 0.01911 -0.00437 -0.00086 25 O -0.02208 -0.01133 -0.00805 26 O -0.01201 -0.02532 0.01914 27 O -0.00720 0.00808 0.00719 28 O 0.02293 0.00792 0.00280 29 O 0.00011 0.02496 -0.33487 30 O 0.00029 0.00288 0.51511 31 O -0.46319 -0.00670 -0.70162 32 O 0.46324 -0.00648 -0.70208 33 O -0.00109 -0.00782 0.00647 34 O -0.00499 -0.05476 0.55549 35 O -0.02118 0.01613 -0.03070 36 O 0.02052 0.01540 -0.03136 37 O 0.00021 -0.00149 0.01761 38 O -0.00276 0.00206 -0.01885 39 O 0.00653 -0.02793 -0.00011 40 O -0.01285 -0.01425 -0.00879 41 O 0.01027 -0.00322 0.00842 42 O 0.00148 0.00137 0.01001 43 O -0.01069 -0.00460 0.00426 44 O -0.00011 0.00527 1.36075 45 O 0.00021 0.01414 1.36311 46 O 0.00004 -0.01967 1.38319 47 Ru 0.00004 -0.00270 1.71622 48 Ru 0.00028 -0.04707 -2.33851 49 Ru -0.00018 0.03351 0.26458 50 Ru 0.00129 -0.00810 -0.28218 51 Ru 0.00338 -0.03959 -0.02570 52 Ru -0.00462 0.02483 0.02877 53 Ru -0.02805 0.00409 -0.02823 54 Ru -0.00993 -0.02464 0.01398 55 Ru -0.00010 -0.01382 1.68257 56 Ru -0.00051 0.01971 -2.34925 57 Ru -0.00203 0.00138 0.18973 58 Ru 0.00125 0.03199 -0.31735 59 Ru 0.00076 -0.04067 -0.02243 60 Ru -0.00591 0.04314 -0.00325 61 Ru 0.03717 -0.01647 0.02817 62 Ru -0.00006 0.02046 1.69630 63 Ru 0.00005 0.03753 -2.31694 64 Ru -0.00065 -0.05359 0.12549 65 Ru 0.00042 -0.01246 -0.34368 66 Ru 0.00305 0.03206 0.01502 67 Ru -0.00358 -0.04684 -0.00696 68 Ru -0.01176 0.04868 -0.03631 69 O 0.00200 0.00858 0.01190 70 O -0.00283 -0.04935 -0.03019 71 O -0.01147 -0.02183 -0.02094 72 Ni 0.00791 -0.02879 -0.01400 73 Ni -0.00074 0.02825 0.01013 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196860 0.007423 20.153767 ( 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 -0.001622 0.002414 23.387158 ( 0.0000, 0.0000, 0.0000) 9 O 3.196242 0.000062 22.599029 ( 0.0000, 0.0000, 0.0000) 10 O 1.236356 1.554708 21.429333 ( 0.0000, 0.0000, 0.0000) 11 O 5.156813 1.555970 21.427611 ( 0.0000, 0.0000, 0.0000) 12 O -0.000751 0.063181 25.858523 ( 0.0000, 0.0000, 0.0000) 13 O 4.421300 1.523352 24.671006 ( 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 3.196861 3.116035 20.161723 ( 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 -0.001250 3.088455 23.375388 ( 0.0000, 0.0000, 0.0000) 23 O 3.196124 3.081213 22.744155 ( 0.0000, 0.0000, 0.0000) 24 O 1.251096 4.650491 21.421854 ( 0.0000, 0.0000, 0.0000) 25 O 5.142190 4.649362 21.420861 ( 0.0000, 0.0000, 0.0000) 26 O -0.011803 3.002547 25.841936 ( 0.0000, 0.0000, 0.0000) 27 O 4.417080 4.708943 24.594148 ( 0.0000, 0.0000, 0.0000) 28 O 1.970777 4.710974 24.594582 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196792 6.202059 20.163801 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.009944 6.226922 23.310136 ( 0.0000, 0.0000, 0.0000) 38 O 3.196197 6.227433 22.663319 ( 0.0000, 0.0000, 0.0000) 39 O 1.244428 7.774531 21.403817 ( 0.0000, 0.0000, 0.0000) 40 O 5.145686 7.775835 21.400563 ( 0.0000, 0.0000, 0.0000) 41 O -0.011975 6.192092 25.714066 ( 0.0000, 0.0000, 0.0000) 42 O 4.400315 7.770456 24.714799 ( 0.0000, 0.0000, 0.0000) 43 O 1.986441 7.766409 24.711584 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001921 -0.002639 21.447885 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196550 1.589649 21.415401 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193830 -0.017833 24.454485 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002801 1.534101 24.784681 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000711 3.108694 21.459054 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196755 4.665415 21.450533 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194836 3.173575 24.819581 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001539 6.215421 21.454251 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195608 7.734555 21.406737 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193428 6.227592 24.989417 ( 0.0000, 0.0000, 0.0000) 69 O 3.191310 6.152112 26.668454 ( 0.0000, 0.0000, 0.0000) 70 O 3.191678 3.093987 26.514062 ( 0.0000, 0.0000, 0.0000) 71 O 1.967480 1.523033 24.672402 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005019 7.713847 24.592699 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003892 4.690662 24.580014 ( 0.0000, 0.0000, 1.1000) 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 11:38:13 -3.63 +inf -521.919604 3 1 +0.0041 iter: 2 11:39:15 -2.38 -2.13 -534.109545 4 1 +0.0009 iter: 3 11:40:18 -2.74 -1.58 -521.678535 4 1 +0.0054 iter: 4 11:41:20 -2.95 -2.26 -521.179397 3 1 +0.0052 iter: 5 11:42:22 -3.63 -3.12 -521.169632 3 1 +0.0055 iter: 6 11:43:25 -4.16 -3.50 -521.167607 2 1 +0.0046 iter: 7 11:44:27 -5.08 -3.78 -521.168367 2 1 +0.0036 iter: 8 11:45:30 -5.09 -3.55 -521.166922 2 1 +0.0009 iter: 9 11:46:32 -5.80 -3.80 -521.166604 2 1 +0.0005 iter: 10 11:47:34 -6.19 -4.08 -521.166516 2 1 +0.0014 Converged after 10 iterations. Dipole moment: (-56.337410, -49.171073, -0.353588) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001724) 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, -0.000014) 3 O ( 0.000000, 0.000000, -0.000014) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000007) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000008) 9 O ( 0.000000, 0.000000, -0.000017) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, 0.000154) 13 O ( 0.000000, 0.000000, -0.000027) 14 O ( 0.000000, 0.000000, -0.000006) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, -0.000011) 17 O ( 0.000000, 0.000000, -0.000012) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, -0.000016) 23 O ( 0.000000, 0.000000, -0.000021) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000005) 26 O ( 0.000000, 0.000000, -0.000173) 27 O ( 0.000000, 0.000000, 0.000075) 28 O ( 0.000000, 0.000000, 0.000076) 29 O ( 0.000000, 0.000000, -0.000010) 30 O ( 0.000000, 0.000000, -0.000010) 31 O ( 0.000000, 0.000000, -0.000013) 32 O ( 0.000000, 0.000000, -0.000013) 33 O ( 0.000000, 0.000000, -0.000004) 34 O ( 0.000000, 0.000000, 0.000016) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000156) 38 O ( 0.000000, 0.000000, -0.000012) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000035) 42 O ( 0.000000, 0.000000, -0.000028) 43 O ( 0.000000, 0.000000, -0.000027) 44 O ( 0.000000, 0.000000, -0.000017) 45 O ( 0.000000, 0.000000, -0.000013) 46 O ( 0.000000, 0.000000, -0.000015) 47 Ru ( 0.000000, 0.000000, -0.000174) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000080) 50 Ru ( 0.000000, 0.000000, 0.000074) 51 Ru ( 0.000000, 0.000000, -0.000082) 52 Ru ( 0.000000, 0.000000, 0.000050) 53 Ru ( 0.000000, 0.000000, -0.000536) 54 Ru ( 0.000000, 0.000000, -0.000551) 55 Ru ( 0.000000, 0.000000, -0.000209) 56 Ru ( 0.000000, 0.000000, -0.000074) 57 Ru ( 0.000000, 0.000000, -0.000039) 58 Ru ( 0.000000, 0.000000, 0.000081) 59 Ru ( 0.000000, 0.000000, -0.000128) 60 Ru ( 0.000000, 0.000000, -0.000188) 61 Ru ( 0.000000, 0.000000, 0.000304) 62 Ru ( 0.000000, 0.000000, -0.000153) 63 Ru ( 0.000000, 0.000000, -0.000084) 64 Ru ( 0.000000, 0.000000, -0.000027) 65 Ru ( 0.000000, 0.000000, 0.000024) 66 Ru ( 0.000000, 0.000000, -0.000380) 67 Ru ( 0.000000, 0.000000, 0.000174) 68 Ru ( 0.000000, 0.000000, 0.000234) 69 O ( 0.000000, 0.000000, 0.000065) 70 O ( 0.000000, 0.000000, 0.000104) 71 O ( 0.000000, 0.000000, -0.000027) 72 Ni ( 0.000000, 0.000000, 0.000270) 73 Ni ( 0.000000, 0.000000, 0.003334) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.095093 Potential: -545.084969 External: +0.000000 XC: -384.938149 Entropy (-ST): -0.433619 Local: +23.978319 -------------------------- Free energy: -521.383325 Extrapolated: -521.166516 Dipole-layer corrected work functions: 5.698934, 6.771691 eV Spin contamination: 0.004259 electrons Fermi level: -6.23531 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31956 0.28119 -6.31893 0.28063 0 341 -6.28370 0.24156 -6.28358 0.24140 0 342 -6.24869 0.18882 -6.24864 0.18874 0 343 -6.16201 0.06251 -6.16200 0.06250 1 340 -6.30469 0.26673 -6.30472 0.26677 1 341 -6.23170 0.16065 -6.23176 0.16074 1 342 -6.21229 0.12896 -6.21235 0.12906 1 343 -6.17187 0.07315 -6.17190 0.07319 No gap Forces in eV/Ang: 0 O 0.00061 0.01106 -0.36509 1 O -0.00011 -0.03817 0.44315 2 O -0.46913 0.01596 -0.68840 3 O 0.46891 0.01590 -0.68810 4 O -0.00082 -0.00084 0.00085 5 O -0.00212 0.08310 0.45122 6 O 0.01527 0.00373 -0.07390 7 O -0.01544 0.00400 -0.07680 8 O -0.00282 -0.02180 0.00411 9 O -0.00097 -0.02175 0.01782 10 O -0.00454 -0.00271 0.02038 11 O -0.00089 -0.00022 0.01127 12 O -0.00418 -0.00169 -0.00544 13 O 0.02548 -0.02619 -0.02240 14 O -0.00068 -0.04085 -0.34445 15 O 0.00026 0.02266 0.48865 16 O -0.46479 -0.01072 -0.69363 17 O 0.46487 -0.01074 -0.69368 18 O -0.00062 -0.00710 -0.00685 19 O -0.00154 -0.04475 0.56463 20 O 0.01429 -0.01379 -0.05455 21 O -0.01491 -0.01270 -0.05676 22 O 0.00700 0.02320 0.00698 23 O -0.00498 -0.02906 0.01399 24 O 0.01753 0.00157 -0.00276 25 O -0.01674 -0.00386 -0.00538 26 O 0.00381 -0.02882 0.00762 27 O -0.00980 -0.01719 0.00618 28 O 0.01400 -0.01301 0.00222 29 O 0.00038 0.02529 -0.34179 30 O 0.00025 0.00392 0.50440 31 O -0.47172 -0.00647 -0.69283 32 O 0.47186 -0.00609 -0.69320 33 O -0.00030 -0.01199 -0.00197 34 O -0.00335 -0.06567 0.52434 35 O -0.02481 0.01636 -0.03923 36 O 0.02411 0.01523 -0.04041 37 O -0.01588 0.01449 -0.00724 38 O 0.00565 -0.00421 -0.01814 39 O -0.00476 -0.00856 0.00613 40 O -0.00213 0.00179 0.00221 41 O -0.00207 -0.00912 0.01897 42 O -0.00269 0.00108 0.02465 43 O -0.00315 -0.00943 0.01529 44 O -0.00022 0.00462 1.37685 45 O 0.00009 0.01540 1.37751 46 O 0.00003 -0.02036 1.39820 47 Ru 0.00006 -0.00296 1.72908 48 Ru 0.00027 -0.04664 -2.33619 49 Ru 0.00063 0.02567 0.24290 50 Ru -0.00006 -0.00992 -0.31726 51 Ru -0.00238 0.00547 0.00735 52 Ru 0.00298 -0.01871 -0.00640 53 Ru 0.01520 -0.00165 0.00041 54 Ru -0.00466 0.00198 0.02722 55 Ru -0.00003 -0.01403 1.69573 56 Ru -0.00054 0.01995 -2.35199 57 Ru -0.00061 0.02419 0.17462 58 Ru 0.00048 0.02405 -0.31506 59 Ru -0.00391 0.03520 0.00174 60 Ru 0.00532 0.00801 0.01998 61 Ru -0.01358 0.02058 0.02455 62 Ru -0.00009 0.02119 1.70910 63 Ru -0.00004 0.03686 -2.31838 64 Ru -0.00043 -0.06657 0.13604 65 Ru -0.00023 -0.00862 -0.37122 66 Ru -0.00458 -0.03206 0.00687 67 Ru 0.00550 0.00352 0.01251 68 Ru 0.00827 0.00486 0.01763 69 O 0.00750 -0.00472 0.02174 70 O -0.02322 -0.09029 -0.03277 71 O -0.02304 -0.02812 -0.01928 72 Ni -0.00483 -0.02282 0.00493 73 Ni 0.00095 0.00956 -0.00003 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196187 0.009442 20.153364 ( 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 -0.000496 -0.005901 23.393626 ( 0.0000, 0.0000, 0.0000) 9 O 3.194991 -0.007316 22.605708 ( 0.0000, 0.0000, 0.0000) 10 O 1.233549 1.550417 21.441647 ( 0.0000, 0.0000, 0.0000) 11 O 5.157753 1.552554 21.437911 ( 0.0000, 0.0000, 0.0000) 12 O -0.000641 0.062633 25.862470 ( 0.0000, 0.0000, 0.0000) 13 O 4.423944 1.516218 24.659266 ( 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 3.195854 3.109311 20.164786 ( 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 -0.001247 3.092870 23.383008 ( 0.0000, 0.0000, 0.0000) 23 O 3.196210 3.079618 22.745496 ( 0.0000, 0.0000, 0.0000) 24 O 1.250936 4.650639 21.422975 ( 0.0000, 0.0000, 0.0000) 25 O 5.141710 4.648073 21.420730 ( 0.0000, 0.0000, 0.0000) 26 O -0.014832 2.993593 25.851036 ( 0.0000, 0.0000, 0.0000) 27 O 4.419517 4.709939 24.601785 ( 0.0000, 0.0000, 0.0000) 28 O 1.971293 4.713014 24.601075 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196315 6.207949 20.162977 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.015147 6.227490 23.315323 ( 0.0000, 0.0000, 0.0000) 38 O 3.196629 6.226077 22.656718 ( 0.0000, 0.0000, 0.0000) 39 O 1.242372 7.771618 21.408606 ( 0.0000, 0.0000, 0.0000) 40 O 5.146186 7.775091 21.403007 ( 0.0000, 0.0000, 0.0000) 41 O -0.010421 6.190887 25.713833 ( 0.0000, 0.0000, 0.0000) 42 O 4.398430 7.766244 24.724614 ( 0.0000, 0.0000, 0.0000) 43 O 1.986550 7.758614 24.718632 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002312 -0.007930 21.448980 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195650 1.588353 21.420047 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191395 -0.022120 24.457974 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001994 1.530244 24.778796 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000604 3.102458 21.460364 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195954 4.667881 21.444508 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198492 3.173212 24.809348 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001138 6.219144 21.458819 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194665 7.732757 21.405805 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192680 6.227977 24.991530 ( 0.0000, 0.0000, 0.0000) 69 O 3.193724 6.147818 26.672849 ( 0.0000, 0.0000, 0.0000) 70 O 3.195322 3.056498 26.500598 ( 0.0000, 0.0000, 0.0000) 71 O 1.966345 1.515890 24.664677 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004293 7.712383 24.595743 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003304 4.692085 24.583386 ( 0.0000, 0.0000, 1.1000) 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 11:49:50 -2.13 +inf -521.556317 4 1 +0.0041 iter: 2 11:50:52 -2.42 -2.29 -528.385239 3 1 +0.0017 iter: 3 11:51:54 -2.72 -1.64 -521.195216 3 1 +0.0019 iter: 4 11:52:58 -3.63 -2.91 -521.178601 3 1 +0.0012 iter: 5 11:54:00 -4.01 -3.05 -521.164530 3 1 +0.0014 iter: 6 11:55:02 -4.71 -3.20 -521.163474 3 1 +0.0002 iter: 7 11:56:05 -4.58 -3.31 -521.167423 2 1 +0.0002 iter: 8 11:57:07 -5.27 -3.13 -521.163545 2 1 -0.0011 iter: 9 11:58:10 -5.46 -3.25 -521.161604 2 1 +0.0012 iter: 10 11:59:12 -5.30 -3.46 -521.161189 2 1 +0.0032 iter: 11 12:00:14 -5.33 -3.52 -521.161617 2 1 +0.0039 iter: 12 12:01:17 -5.57 -3.45 -521.162098 2 1 +0.0042 iter: 13 12:02:19 -5.32 -3.36 -521.161065 2 1 +0.0032 iter: 14 12:03:22 -5.11 -3.60 -521.161166 2 1 +0.0024 iter: 15 12:04:24 -5.34 -3.67 -521.161040 2 1 +0.0018 iter: 16 12:05:26 -5.58 -3.76 -521.160924 2 1 +0.0016 iter: 17 12:06:29 -5.99 -3.75 -521.160862 2 1 +0.0018 iter: 18 12:07:31 -6.32 -3.92 -521.160731 2 1 +0.0019 iter: 19 12:08:34 -6.47 -4.08 -521.160736 2 1 +0.0016 Converged after 19 iterations. Dipole moment: (-56.089232, -47.441622, -0.356921) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001594) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000018) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000014) 3 O ( 0.000000, 0.000000, -0.000014) 4 O ( 0.000000, 0.000000, 0.000008) 5 O ( 0.000000, 0.000000, 0.000023) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000093) 9 O ( 0.000000, 0.000000, -0.000024) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.000497) 13 O ( 0.000000, 0.000000, -0.000041) 14 O ( 0.000000, 0.000000, -0.000022) 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, -0.000001) 19 O ( 0.000000, 0.000000, 0.000018) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000072) 23 O ( 0.000000, 0.000000, -0.000022) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, 0.000375) 27 O ( 0.000000, 0.000000, 0.000036) 28 O ( 0.000000, 0.000000, 0.000034) 29 O ( 0.000000, 0.000000, -0.000021) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, -0.000014) 32 O ( 0.000000, 0.000000, -0.000014) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000008) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000035) 38 O ( 0.000000, 0.000000, -0.000031) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, -0.000107) 42 O ( 0.000000, 0.000000, -0.000060) 43 O ( 0.000000, 0.000000, -0.000059) 44 O ( 0.000000, 0.000000, 0.000035) 45 O ( 0.000000, 0.000000, 0.000037) 46 O ( 0.000000, 0.000000, 0.000041) 47 Ru ( 0.000000, 0.000000, -0.000194) 48 Ru ( 0.000000, 0.000000, 0.000100) 49 Ru ( 0.000000, 0.000000, -0.000098) 50 Ru ( 0.000000, 0.000000, 0.000148) 51 Ru ( 0.000000, 0.000000, -0.000408) 52 Ru ( 0.000000, 0.000000, 0.000097) 53 Ru ( 0.000000, 0.000000, -0.001012) 54 Ru ( 0.000000, 0.000000, 0.001597) 55 Ru ( 0.000000, 0.000000, -0.000235) 56 Ru ( 0.000000, 0.000000, 0.000158) 57 Ru ( 0.000000, 0.000000, -0.000055) 58 Ru ( 0.000000, 0.000000, 0.000053) 59 Ru ( 0.000000, 0.000000, -0.000282) 60 Ru ( 0.000000, 0.000000, -0.000157) 61 Ru ( 0.000000, 0.000000, 0.000156) 62 Ru ( 0.000000, 0.000000, -0.000198) 63 Ru ( 0.000000, 0.000000, 0.000162) 64 Ru ( 0.000000, 0.000000, -0.000045) 65 Ru ( 0.000000, 0.000000, 0.000046) 66 Ru ( 0.000000, 0.000000, -0.000105) 67 Ru ( 0.000000, 0.000000, 0.000078) 68 Ru ( 0.000000, 0.000000, 0.000140) 69 O ( 0.000000, 0.000000, 0.000032) 70 O ( 0.000000, 0.000000, 0.000037) 71 O ( 0.000000, 0.000000, -0.000042) 72 Ni ( 0.000000, 0.000000, -0.000545) 73 Ni ( 0.000000, 0.000000, 0.001511) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.714091 Potential: -544.730248 External: +0.000000 XC: -384.926231 Entropy (-ST): -0.429420 Local: +23.996363 -------------------------- Free energy: -521.375445 Extrapolated: -521.160736 Dipole-layer corrected work functions: 5.699533, 6.782401 eV Spin contamination: 0.004693 electrons Fermi level: -6.24097 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32160 0.27792 -6.32118 0.27754 0 341 -6.29055 0.24314 -6.29039 0.24292 0 342 -6.25384 0.18800 -6.25378 0.18791 0 343 -6.16728 0.06213 -6.16708 0.06192 1 340 -6.31175 0.26822 -6.31165 0.26811 1 341 -6.23757 0.16101 -6.23762 0.16110 1 342 -6.21743 0.12815 -6.21753 0.12830 1 343 -6.17564 0.07102 -6.17563 0.07101 No gap Forces in eV/Ang: 0 O 0.00100 0.00852 -0.36597 1 O 0.00006 -0.03779 0.45112 2 O -0.46424 0.01559 -0.68946 3 O 0.46383 0.01559 -0.68892 4 O -0.00281 -0.02446 0.06209 5 O 0.00017 0.08345 0.48553 6 O 0.02097 0.00673 -0.06770 7 O -0.02239 0.00683 -0.07113 8 O -0.01415 -0.00863 -0.12193 9 O -0.00610 0.03520 -0.11335 10 O 0.03228 -0.03307 -0.09931 11 O 0.01449 -0.04537 -0.07315 12 O 0.00479 -0.00683 -0.06911 13 O 0.02491 0.02388 0.00120 14 O -0.00091 -0.04005 -0.34344 15 O 0.00070 0.02240 0.49242 16 O -0.45950 -0.01134 -0.69498 17 O 0.45957 -0.01144 -0.69514 18 O -0.00263 0.10073 -0.06462 19 O 0.00290 -0.09045 0.59936 20 O 0.00751 -0.01801 -0.03729 21 O -0.00870 -0.01545 -0.03977 22 O 0.01281 0.00289 -0.11175 23 O -0.00323 0.01455 -0.03015 24 O -0.03039 -0.02843 -0.01880 25 O 0.03226 -0.00385 -0.01589 26 O 0.02762 -0.04661 -0.14346 27 O -0.06085 -0.04601 -0.02870 28 O 0.04432 -0.10487 -0.02676 29 O 0.00084 0.02232 -0.33685 30 O 0.00058 0.00730 0.50944 31 O -0.46671 -0.00617 -0.69416 32 O 0.46707 -0.00557 -0.69478 33 O 0.00157 -0.11252 -0.07553 34 O -0.00290 -0.04941 0.57666 35 O -0.02181 0.02144 -0.03497 36 O 0.01998 0.01954 -0.03563 37 O 0.00647 0.01961 -0.10022 38 O 0.00243 -0.02359 0.13693 39 O 0.08449 0.02156 -0.04633 40 O -0.06855 -0.00155 -0.02978 41 O -0.00419 0.00777 0.11955 42 O 0.04837 0.10818 -0.08270 43 O -0.06975 0.12351 -0.06303 44 O -0.00034 0.00586 1.36380 45 O 0.00016 0.01524 1.36471 46 O 0.00036 -0.02138 1.38530 47 Ru 0.00006 -0.00298 1.73358 48 Ru 0.00025 -0.04649 -2.33604 49 Ru 0.00004 0.03030 0.24985 50 Ru 0.00168 -0.00154 -0.29213 51 Ru -0.01242 0.09550 0.07410 52 Ru 0.00239 -0.12631 -0.00760 53 Ru 0.05803 -0.02468 0.04608 54 Ru -0.00279 0.10850 0.22672 55 Ru -0.00005 -0.01366 1.69946 56 Ru -0.00086 0.02130 -2.35174 57 Ru -0.00219 0.00216 0.20501 58 Ru 0.00015 0.03457 -0.29816 59 Ru -0.01734 0.23339 0.08652 60 Ru 0.02209 -0.07413 0.07761 61 Ru -0.04848 0.07626 -0.00587 62 Ru -0.00025 0.02114 1.71219 63 Ru -0.00047 0.03474 -2.31759 64 Ru -0.00024 -0.06245 0.10599 65 Ru 0.00010 -0.01704 -0.35162 66 Ru -0.03744 -0.26499 -0.02585 67 Ru 0.01679 0.15325 0.03224 68 Ru 0.03485 -0.10291 0.21820 69 O -0.00554 0.03146 -0.10915 70 O -0.02176 0.03209 0.05083 71 O -0.05676 0.07786 -0.01872 72 Ni -0.02508 -0.01369 0.04627 73 Ni 0.01143 -0.07298 0.00320 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196647 0.007777 20.153854 ( 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 -0.001253 0.000183 23.388658 ( 0.0000, 0.0000, 0.0000) 9 O 3.195844 -0.001912 22.600389 ( 0.0000, 0.0000, 0.0000) 10 O 1.235702 1.553624 21.432298 ( 0.0000, 0.0000, 0.0000) 11 O 5.157095 1.555063 21.430119 ( 0.0000, 0.0000, 0.0000) 12 O -0.000594 0.063215 25.859635 ( 0.0000, 0.0000, 0.0000) 13 O 4.422010 1.521480 24.667846 ( 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 3.196544 3.114854 20.162499 ( 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 -0.001260 3.089604 23.377312 ( 0.0000, 0.0000, 0.0000) 23 O 3.196193 3.080881 22.744757 ( 0.0000, 0.0000, 0.0000) 24 O 1.250995 4.650427 21.422239 ( 0.0000, 0.0000, 0.0000) 25 O 5.142128 4.648950 21.420853 ( 0.0000, 0.0000, 0.0000) 26 O -0.012591 2.999983 25.844280 ( 0.0000, 0.0000, 0.0000) 27 O 4.417632 4.709117 24.596247 ( 0.0000, 0.0000, 0.0000) 28 O 1.971009 4.711386 24.596387 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196667 6.202952 20.163648 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.011248 6.226969 23.311561 ( 0.0000, 0.0000, 0.0000) 38 O 3.196284 6.226904 22.662064 ( 0.0000, 0.0000, 0.0000) 39 O 1.244053 7.773606 21.405054 ( 0.0000, 0.0000, 0.0000) 40 O 5.145674 7.775510 21.401173 ( 0.0000, 0.0000, 0.0000) 41 O -0.011481 6.191727 25.714008 ( 0.0000, 0.0000, 0.0000) 42 O 4.399894 7.769575 24.717064 ( 0.0000, 0.0000, 0.0000) 43 O 1.986234 7.764679 24.713146 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002040 -0.003948 21.448204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196279 1.589351 21.416680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193072 -0.018908 24.455378 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002657 1.533249 24.783658 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000721 3.107456 21.459714 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196559 4.666006 21.449526 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195870 3.173718 24.817003 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001511 6.215886 21.455472 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195372 7.733887 21.406624 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193285 6.227774 24.990312 ( 0.0000, 0.0000, 0.0000) 69 O 3.191905 6.151121 26.669434 ( 0.0000, 0.0000, 0.0000) 70 O 3.192407 3.084660 26.510771 ( 0.0000, 0.0000, 0.0000) 71 O 1.967032 1.521459 24.670319 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004854 7.713414 24.593675 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003689 4.690769 24.581180 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:10:50 -2.36 +inf -521.228878 3 1 +0.0020 iter: 2 12:11:52 -3.08 -2.67 -521.903134 2 1 +0.0048 iter: 3 12:12:54 -3.52 -2.14 -521.176414 3 1 +0.0023 iter: 4 12:13:57 -4.35 -3.11 -521.171436 3 1 +0.0026 iter: 5 12:14:59 -4.70 -3.23 -521.168908 2 1 +0.0021 iter: 6 12:16:01 -4.88 -3.39 -521.168250 3 1 +0.0018 iter: 7 12:17:03 -5.30 -3.40 -521.167991 2 1 +0.0016 iter: 8 12:18:06 -5.89 -3.41 -521.167447 2 1 +0.0023 iter: 9 12:19:08 -5.78 -3.55 -521.167099 2 1 +0.0018 iter: 10 12:20:10 -5.66 -3.63 -521.166994 2 1 +0.0023 iter: 11 12:21:13 -5.55 -3.68 -521.167714 2 1 +0.0007 iter: 12 12:22:15 -5.79 -3.47 -521.167228 2 1 +0.0009 iter: 13 12:23:17 -5.66 -3.60 -521.166796 2 1 +0.0009 iter: 14 12:24:19 -5.50 -3.90 -521.166771 2 1 +0.0012 iter: 15 12:25:22 -5.70 -3.98 -521.166835 2 1 +0.0018 iter: 16 12:26:24 -6.33 -3.86 -521.166946 2 1 +0.0016 iter: 17 12:27:26 -6.25 -3.84 -521.166757 2 1 +0.0020 iter: 18 12:28:29 -6.23 -4.08 -521.166759 2 1 +0.0009 Converged after 18 iterations. Dipole moment: (-56.285825, -48.716565, -0.353509) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000851) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000027) 1 O ( 0.000000, 0.000000, -0.000009) 2 O ( 0.000000, 0.000000, -0.000022) 3 O ( 0.000000, 0.000000, -0.000022) 4 O ( 0.000000, 0.000000, 0.000010) 5 O ( 0.000000, 0.000000, 0.000033) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000127) 9 O ( 0.000000, 0.000000, -0.000033) 10 O ( 0.000000, 0.000000, -0.000006) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000685) 13 O ( 0.000000, 0.000000, -0.000055) 14 O ( 0.000000, 0.000000, -0.000031) 15 O ( 0.000000, 0.000000, -0.000006) 16 O ( 0.000000, 0.000000, -0.000023) 17 O ( 0.000000, 0.000000, -0.000023) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000029) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000119) 23 O ( 0.000000, 0.000000, -0.000039) 24 O ( 0.000000, 0.000000, -0.000007) 25 O ( 0.000000, 0.000000, -0.000008) 26 O ( 0.000000, 0.000000, 0.000447) 27 O ( 0.000000, 0.000000, 0.000037) 28 O ( 0.000000, 0.000000, 0.000037) 29 O ( 0.000000, 0.000000, -0.000030) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, -0.000024) 32 O ( 0.000000, 0.000000, -0.000024) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000014) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000017) 38 O ( 0.000000, 0.000000, -0.000049) 39 O ( 0.000000, 0.000000, -0.000009) 40 O ( 0.000000, 0.000000, -0.000011) 41 O ( 0.000000, 0.000000, -0.000187) 42 O ( 0.000000, 0.000000, -0.000082) 43 O ( 0.000000, 0.000000, -0.000082) 44 O ( 0.000000, 0.000000, 0.000021) 45 O ( 0.000000, 0.000000, 0.000011) 46 O ( 0.000000, 0.000000, 0.000053) 47 Ru ( 0.000000, 0.000000, -0.000310) 48 Ru ( 0.000000, 0.000000, -0.000128) 49 Ru ( 0.000000, 0.000000, -0.000090) 50 Ru ( 0.000000, 0.000000, 0.000215) 51 Ru ( 0.000000, 0.000000, -0.000516) 52 Ru ( 0.000000, 0.000000, 0.000070) 53 Ru ( 0.000000, 0.000000, -0.001374) 54 Ru ( 0.000000, 0.000000, 0.002018) 55 Ru ( 0.000000, 0.000000, -0.000334) 56 Ru ( 0.000000, 0.000000, 0.000159) 57 Ru ( 0.000000, 0.000000, -0.000061) 58 Ru ( 0.000000, 0.000000, 0.000071) 59 Ru ( 0.000000, 0.000000, -0.000419) 60 Ru ( 0.000000, 0.000000, -0.000245) 61 Ru ( 0.000000, 0.000000, 0.000276) 62 Ru ( 0.000000, 0.000000, -0.000348) 63 Ru ( 0.000000, 0.000000, 0.000227) 64 Ru ( 0.000000, 0.000000, -0.000043) 65 Ru ( 0.000000, 0.000000, 0.000050) 66 Ru ( 0.000000, 0.000000, -0.000202) 67 Ru ( 0.000000, 0.000000, 0.000140) 68 Ru ( 0.000000, 0.000000, 0.000205) 69 O ( 0.000000, 0.000000, 0.000051) 70 O ( 0.000000, 0.000000, 0.000092) 71 O ( 0.000000, 0.000000, -0.000055) 72 Ni ( 0.000000, 0.000000, -0.000760) 73 Ni ( 0.000000, 0.000000, 0.001663) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.838401 Potential: -544.842827 External: +0.000000 XC: -384.926833 Entropy (-ST): -0.432919 Local: +23.980959 -------------------------- Free energy: -521.383219 Extrapolated: -521.166759 Dipole-layer corrected work functions: 5.700025, 6.772540 eV Spin contamination: 0.006884 electrons Fermi level: -6.23628 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31967 0.28042 -6.31924 0.28004 0 341 -6.28482 0.24176 -6.28472 0.24163 0 342 -6.24984 0.18912 -6.24979 0.18905 0 343 -6.16312 0.06266 -6.16285 0.06239 1 340 -6.30588 0.26697 -6.30583 0.26691 1 341 -6.23264 0.16059 -6.23275 0.16077 1 342 -6.21314 0.12877 -6.21332 0.12906 1 343 -6.17234 0.07258 -6.17237 0.07261 No gap Forces in eV/Ang: 0 O 0.00053 0.01036 -0.36234 1 O -0.00018 -0.03917 0.44941 2 O -0.46417 0.01607 -0.68910 3 O 0.46393 0.01603 -0.68868 4 O -0.00020 0.00961 -0.01403 5 O -0.00210 0.08014 0.45948 6 O 0.01299 0.00420 -0.06186 7 O -0.01345 0.00455 -0.06508 8 O -0.00005 -0.01836 0.01063 9 O -0.00494 -0.01956 0.05591 10 O -0.02355 0.00712 0.04165 11 O 0.01256 0.01108 0.02802 12 O 0.00041 -0.01320 -0.00424 13 O 0.03974 -0.02687 -0.04671 14 O -0.00062 -0.04023 -0.34227 15 O 0.00029 0.02387 0.49598 16 O -0.45907 -0.01073 -0.69413 17 O 0.45918 -0.01083 -0.69416 18 O -0.00201 -0.03432 0.00154 19 O -0.00063 -0.05806 0.57271 20 O 0.02159 -0.01335 -0.05964 21 O -0.02211 -0.01254 -0.06215 22 O 0.00200 0.01520 0.00743 23 O -0.00280 -0.06045 0.04252 24 O 0.03723 0.00669 -0.00105 25 O -0.03655 -0.00254 -0.00259 26 O -0.00572 -0.04530 0.04048 27 O 0.00166 -0.02301 0.00771 28 O 0.01752 -0.00106 -0.00396 29 O 0.00015 0.02431 -0.33474 30 O 0.00027 0.00434 0.51075 31 O -0.46656 -0.00654 -0.69357 32 O 0.46672 -0.00616 -0.69397 33 O -0.00131 0.00613 0.01555 34 O -0.00489 -0.05825 0.52944 35 O -0.02388 0.01560 -0.03418 36 O 0.02318 0.01455 -0.03599 37 O -0.00621 0.02421 -0.01419 38 O 0.00453 0.00673 -0.04596 39 O -0.02502 -0.03308 0.01014 40 O 0.01583 -0.01421 0.00258 41 O -0.00040 -0.01758 0.00556 42 O -0.02207 0.00365 0.02283 43 O 0.00266 -0.02069 0.00928 44 O -0.00012 0.00494 1.35928 45 O 0.00015 0.01483 1.36032 46 O -0.00003 -0.02000 1.38017 47 Ru 0.00008 -0.00279 1.73115 48 Ru 0.00033 -0.04637 -2.33860 49 Ru 0.00059 0.03220 0.25547 50 Ru 0.00017 -0.00755 -0.30855 51 Ru -0.00106 0.00418 0.01367 52 Ru 0.00663 0.01154 -0.00922 53 Ru 0.01324 0.02662 -0.01757 54 Ru -0.01001 -0.00101 0.03633 55 Ru -0.00007 -0.01386 1.69763 56 Ru -0.00063 0.01978 -2.35251 57 Ru -0.00170 0.00235 0.16968 58 Ru 0.00032 0.02997 -0.31728 59 Ru -0.00856 0.01621 0.00488 60 Ru 0.00516 0.03837 0.04427 61 Ru 0.00274 -0.02068 0.03609 62 Ru -0.00013 0.02080 1.71077 63 Ru -0.00015 0.03670 -2.31997 64 Ru -0.00025 -0.05202 0.12770 65 Ru -0.00047 -0.01406 -0.35921 66 Ru 0.00061 -0.00445 -0.00418 67 Ru 0.00635 -0.04662 0.02328 68 Ru -0.00291 0.02828 0.04545 69 O 0.01091 0.01397 0.02921 70 O -0.01405 -0.16596 -0.08240 71 O -0.03691 -0.04903 -0.03798 72 Ni -0.00210 -0.02524 0.00414 73 Ni -0.00525 0.01747 -0.00158 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196412 0.008247 20.153853 ( 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 -0.000810 -0.002267 23.390395 ( 0.0000, 0.0000, 0.0000) 9 O 3.195355 -0.004074 22.602141 ( 0.0000, 0.0000, 0.0000) 10 O 1.234779 1.552422 21.435846 ( 0.0000, 0.0000, 0.0000) 11 O 5.157588 1.554071 21.433138 ( 0.0000, 0.0000, 0.0000) 12 O -0.000377 0.063126 25.860998 ( 0.0000, 0.0000, 0.0000) 13 O 4.422857 1.519423 24.664111 ( 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 3.196174 3.113397 20.163445 ( 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 -0.001322 3.090789 23.379493 ( 0.0000, 0.0000, 0.0000) 23 O 3.196304 3.080420 22.745594 ( 0.0000, 0.0000, 0.0000) 24 O 1.250907 4.650390 21.422714 ( 0.0000, 0.0000, 0.0000) 25 O 5.142021 4.648518 21.420909 ( 0.0000, 0.0000, 0.0000) 26 O -0.013571 2.996953 25.847192 ( 0.0000, 0.0000, 0.0000) 27 O 4.418383 4.709356 24.598652 ( 0.0000, 0.0000, 0.0000) 28 O 1.971278 4.711964 24.598407 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196517 6.204121 20.163520 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012658 6.227003 23.312995 ( 0.0000, 0.0000, 0.0000) 38 O 3.196371 6.226377 22.660614 ( 0.0000, 0.0000, 0.0000) 39 O 1.243499 7.772400 21.406504 ( 0.0000, 0.0000, 0.0000) 40 O 5.145804 7.775003 21.401899 ( 0.0000, 0.0000, 0.0000) 41 O -0.010915 6.191283 25.713925 ( 0.0000, 0.0000, 0.0000) 42 O 4.399251 7.768642 24.719581 ( 0.0000, 0.0000, 0.0000) 43 O 1.986053 7.762685 24.714851 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002179 -0.005415 21.448739 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195997 1.589136 21.418089 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192221 -0.019976 24.456382 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002480 1.532312 24.782441 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000773 3.105940 21.460628 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196338 4.666802 21.448505 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197147 3.173431 24.813701 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001446 6.216567 21.456754 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195100 7.732865 21.406576 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193046 6.228025 24.991676 ( 0.0000, 0.0000, 0.0000) 69 O 3.192600 6.150171 26.670528 ( 0.0000, 0.0000, 0.0000) 70 O 3.193440 3.073471 26.506652 ( 0.0000, 0.0000, 0.0000) 71 O 1.966481 1.519646 24.667850 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004660 7.713055 24.594879 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003502 4.690800 24.582496 ( 0.0000, 0.0000, 1.1000) 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 12:30:44 -3.14 +inf -521.341603 3 1 +0.0019 iter: 2 12:31:48 -2.96 -2.47 -524.307620 3 1 +0.0035 iter: 3 12:32:50 -3.17 -1.81 -521.172121 3 1 +0.0015 iter: 4 12:33:52 -4.02 -3.32 -521.170240 3 1 +0.0016 iter: 5 12:34:55 -4.65 -3.42 -521.168150 2 1 +0.0016 iter: 6 12:35:57 -5.11 -3.62 -521.166781 2 1 +0.0016 iter: 7 12:37:00 -5.64 -3.84 -521.166715 2 1 +0.0012 iter: 8 12:38:02 -5.73 -3.90 -521.166307 2 1 +0.0011 iter: 9 12:39:05 -6.04 -3.97 -521.166315 2 1 +0.0010 iter: 10 12:40:07 -6.60 -3.97 -521.166232 2 1 +0.0010 iter: 11 12:41:10 -6.77 -4.06 -521.166219 2 1 +0.0009 Converged after 11 iterations. Dipole moment: (-56.225001, -48.220374, -0.354250) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000026) 1 O ( 0.000000, 0.000000, -0.000015) 2 O ( 0.000000, 0.000000, -0.000017) 3 O ( 0.000000, 0.000000, -0.000017) 4 O ( 0.000000, 0.000000, 0.000012) 5 O ( 0.000000, 0.000000, 0.000032) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, -0.000121) 9 O ( 0.000000, 0.000000, -0.000034) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000707) 13 O ( 0.000000, 0.000000, -0.000061) 14 O ( 0.000000, 0.000000, -0.000030) 15 O ( 0.000000, 0.000000, -0.000013) 16 O ( 0.000000, 0.000000, -0.000017) 17 O ( 0.000000, 0.000000, -0.000017) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000029) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000115) 23 O ( 0.000000, 0.000000, -0.000040) 24 O ( 0.000000, 0.000000, -0.000005) 25 O ( 0.000000, 0.000000, -0.000006) 26 O ( 0.000000, 0.000000, 0.000407) 27 O ( 0.000000, 0.000000, 0.000043) 28 O ( 0.000000, 0.000000, 0.000043) 29 O ( 0.000000, 0.000000, -0.000029) 30 O ( 0.000000, 0.000000, -0.000011) 31 O ( 0.000000, 0.000000, -0.000018) 32 O ( 0.000000, 0.000000, -0.000018) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000013) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000037) 38 O ( 0.000000, 0.000000, -0.000045) 39 O ( 0.000000, 0.000000, -0.000009) 40 O ( 0.000000, 0.000000, -0.000010) 41 O ( 0.000000, 0.000000, -0.000216) 42 O ( 0.000000, 0.000000, -0.000084) 43 O ( 0.000000, 0.000000, -0.000084) 44 O ( 0.000000, 0.000000, 0.000009) 45 O ( 0.000000, 0.000000, 0.000011) 46 O ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, -0.000258) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000087) 50 Ru ( 0.000000, 0.000000, 0.000186) 51 Ru ( 0.000000, 0.000000, -0.000477) 52 Ru ( 0.000000, 0.000000, 0.000101) 53 Ru ( 0.000000, 0.000000, -0.001447) 54 Ru ( 0.000000, 0.000000, 0.001965) 55 Ru ( 0.000000, 0.000000, -0.000275) 56 Ru ( 0.000000, 0.000000, 0.000023) 57 Ru ( 0.000000, 0.000000, -0.000053) 58 Ru ( 0.000000, 0.000000, 0.000065) 59 Ru ( 0.000000, 0.000000, -0.000376) 60 Ru ( 0.000000, 0.000000, -0.000258) 61 Ru ( 0.000000, 0.000000, 0.000288) 62 Ru ( 0.000000, 0.000000, -0.000257) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000040) 65 Ru ( 0.000000, 0.000000, 0.000038) 66 Ru ( 0.000000, 0.000000, -0.000199) 67 Ru ( 0.000000, 0.000000, 0.000140) 68 Ru ( 0.000000, 0.000000, 0.000223) 69 O ( 0.000000, 0.000000, 0.000050) 70 O ( 0.000000, 0.000000, 0.000096) 71 O ( 0.000000, 0.000000, -0.000060) 72 Ni ( 0.000000, 0.000000, -0.000727) 73 Ni ( 0.000000, 0.000000, 0.001934) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.910863 Potential: -544.906408 External: +0.000000 XC: -384.942990 Entropy (-ST): -0.431631 Local: +23.988132 -------------------------- Free energy: -521.382034 Extrapolated: -521.166219 Dipole-layer corrected work functions: 5.700524, 6.775287 eV Spin contamination: 0.006564 electrons Fermi level: -6.23791 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32022 0.27947 -6.31976 0.27904 0 341 -6.28677 0.24219 -6.28667 0.24205 0 342 -6.25104 0.18843 -6.25098 0.18834 0 343 -6.16473 0.06264 -6.16449 0.06240 1 340 -6.30815 0.26766 -6.30813 0.26763 1 341 -6.23487 0.16161 -6.23496 0.16175 1 342 -6.21455 0.12843 -6.21474 0.12874 1 343 -6.17332 0.07185 -6.17336 0.07190 No gap Forces in eV/Ang: 0 O 0.00060 0.00907 -0.36300 1 O -0.00014 -0.03875 0.45136 2 O -0.46432 0.01593 -0.69140 3 O 0.46404 0.01589 -0.69092 4 O -0.00508 0.00667 0.01944 5 O -0.00027 0.08178 0.47044 6 O 0.01561 0.00582 -0.05825 7 O -0.01666 0.00611 -0.06146 8 O -0.00211 -0.05609 -0.01607 9 O -0.01085 -0.03270 0.01320 10 O -0.01596 -0.02207 0.02490 11 O 0.02146 -0.02153 0.02153 12 O 0.00429 -0.01431 -0.02116 13 O 0.04556 -0.02621 -0.06897 14 O -0.00080 -0.03946 -0.34137 15 O 0.00045 0.02308 0.49695 16 O -0.45956 -0.01100 -0.69600 17 O 0.45967 -0.01107 -0.69611 18 O -0.00724 0.00431 -0.01104 19 O 0.00147 -0.07408 0.57810 20 O 0.01556 -0.01552 -0.04524 21 O -0.01646 -0.01390 -0.04801 22 O 0.00830 0.03720 -0.00025 23 O -0.00401 -0.05036 0.06947 24 O 0.01506 -0.00596 -0.00028 25 O -0.01562 -0.01058 -0.00646 26 O 0.00324 -0.07371 -0.00134 27 O -0.01299 -0.04451 0.01591 28 O 0.03221 -0.03267 0.00532 29 O 0.00033 0.02269 -0.33496 30 O 0.00032 0.00558 0.51389 31 O -0.46657 -0.00640 -0.69574 32 O 0.46680 -0.00598 -0.69622 33 O -0.00182 -0.03976 -0.01080 34 O -0.00515 -0.05752 0.54283 35 O -0.02321 0.01799 -0.03120 36 O 0.02189 0.01659 -0.03251 37 O -0.00851 0.01917 -0.04142 38 O 0.00521 -0.01682 -0.01713 39 O 0.00559 -0.02937 0.00466 40 O -0.01103 -0.01154 -0.00282 41 O 0.00292 -0.01239 0.04702 42 O -0.00661 0.03166 0.00645 43 O -0.03055 0.01434 -0.00301 44 O -0.00021 0.00570 1.35850 45 O 0.00013 0.01513 1.35926 46 O 0.00025 -0.02087 1.38048 47 Ru 0.00008 -0.00291 1.72374 48 Ru 0.00020 -0.04682 -2.33835 49 Ru 0.00003 0.03054 0.26321 50 Ru 0.00138 -0.00643 -0.28787 51 Ru -0.00235 0.04841 0.02341 52 Ru 0.00436 -0.05875 -0.02854 53 Ru 0.03992 0.01183 -0.01267 54 Ru -0.00209 0.04366 0.11154 55 Ru -0.00004 -0.01360 1.69002 56 Ru -0.00079 0.02071 -2.35251 57 Ru -0.00259 0.00874 0.19721 58 Ru 0.00057 0.02809 -0.29668 59 Ru -0.00791 0.11315 0.01098 60 Ru 0.01107 -0.02511 0.04599 61 Ru -0.04006 0.05380 0.06038 62 Ru -0.00018 0.02083 1.70319 63 Ru -0.00028 0.03608 -2.31870 64 Ru -0.00020 -0.06257 0.12660 65 Ru 0.00009 -0.01325 -0.34905 66 Ru -0.01330 -0.11052 -0.01987 67 Ru 0.01041 0.06602 0.02099 68 Ru 0.01150 -0.03528 0.06166 69 O 0.00973 0.00428 0.00710 70 O -0.00544 -0.14522 -0.02591 71 O -0.05686 -0.03152 -0.06253 72 Ni -0.01212 -0.02221 0.01133 73 Ni 0.00340 -0.01022 -0.00536 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195607 0.009308 20.154679 ( 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 0.000632 -0.009600 23.394212 ( 0.0000, 0.0000, 0.0000) 9 O 3.193762 -0.010055 22.605205 ( 0.0000, 0.0000, 0.0000) 10 O 1.232499 1.548971 21.444179 ( 0.0000, 0.0000, 0.0000) 11 O 5.159267 1.550976 21.440540 ( 0.0000, 0.0000, 0.0000) 12 O 0.000734 0.063433 25.864490 ( 0.0000, 0.0000, 0.0000) 13 O 4.424826 1.514471 24.653745 ( 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 3.194939 3.111008 20.166059 ( 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 -0.001594 3.094101 23.385221 ( 0.0000, 0.0000, 0.0000) 23 O 3.196784 3.079354 22.749700 ( 0.0000, 0.0000, 0.0000) 24 O 1.250130 4.649897 21.424391 ( 0.0000, 0.0000, 0.0000) 25 O 5.142259 4.647056 21.421227 ( 0.0000, 0.0000, 0.0000) 26 O -0.016162 2.988256 25.854476 ( 0.0000, 0.0000, 0.0000) 27 O 4.420244 4.709456 24.605317 ( 0.0000, 0.0000, 0.0000) 28 O 1.972295 4.713256 24.604065 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196097 6.205416 20.163435 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.015704 6.226697 23.317025 ( 0.0000, 0.0000, 0.0000) 38 O 3.196391 6.224406 22.657640 ( 0.0000, 0.0000, 0.0000) 39 O 1.242595 7.768594 21.410240 ( 0.0000, 0.0000, 0.0000) 40 O 5.145722 7.773179 21.403646 ( 0.0000, 0.0000, 0.0000) 41 O -0.009033 6.190201 25.713396 ( 0.0000, 0.0000, 0.0000) 42 O 4.397699 7.766722 24.724990 ( 0.0000, 0.0000, 0.0000) 43 O 1.984630 7.758418 24.718343 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002422 -0.008630 21.449606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195096 1.588217 21.421233 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189824 -0.022349 24.458293 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001986 1.530778 24.780999 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000822 3.103554 21.462990 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195718 4.667702 21.446869 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200094 3.174295 24.806747 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001463 6.216760 21.459518 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194354 7.731286 21.406373 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192421 6.228119 24.994654 ( 0.0000, 0.0000, 0.0000) 69 O 3.194190 6.147961 26.672643 ( 0.0000, 0.0000, 0.0000) 70 O 3.196337 3.047356 26.498129 ( 0.0000, 0.0000, 0.0000) 71 O 1.964637 1.515698 24.660845 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004200 7.712468 24.597935 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.002829 4.690013 24.586309 ( 0.0000, 0.0000, 1.1000) 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 12:43:26 -2.45 +inf -521.252621 3 1 +0.0010 iter: 2 12:44:28 -3.05 -2.60 -522.252611 3 1 +0.0014 iter: 3 12:45:31 -3.45 -2.08 -521.170131 3 1 +0.0007 iter: 4 12:46:33 -4.17 -3.15 -521.166693 3 1 +0.0006 iter: 5 12:47:35 -4.65 -3.32 -521.164767 2 1 +0.0006 iter: 6 12:48:38 -4.94 -3.39 -521.167221 3 1 +0.0006 iter: 7 12:49:40 -5.14 -3.21 -521.163588 2 1 +0.0004 iter: 8 12:50:42 -5.72 -3.38 -521.162620 2 1 +0.0004 iter: 9 12:51:45 -5.61 -3.56 -521.162405 2 1 +0.0004 iter: 10 12:52:47 -5.84 -3.64 -521.162348 2 1 +0.0005 iter: 11 12:53:50 -5.55 -3.67 -521.162500 2 1 +0.0003 iter: 12 12:54:52 -5.50 -3.84 -521.162512 2 1 +0.0001 iter: 13 12:55:54 -6.06 -3.81 -521.162756 2 1 +0.0004 iter: 14 12:56:56 -6.05 -3.74 -521.162443 2 1 +0.0005 iter: 15 12:57:59 -6.04 -4.10 -521.162391 2 1 +0.0004 Converged after 15 iterations. Dipole moment: (-56.172372, -46.876797, -0.354091) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000625) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000016) 1 O ( 0.000000, 0.000000, -0.000012) 2 O ( 0.000000, 0.000000, -0.000014) 3 O ( 0.000000, 0.000000, -0.000014) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000025) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000116) 9 O ( 0.000000, 0.000000, -0.000028) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000531) 13 O ( 0.000000, 0.000000, -0.000051) 14 O ( 0.000000, 0.000000, -0.000019) 15 O ( 0.000000, 0.000000, -0.000014) 16 O ( 0.000000, 0.000000, -0.000014) 17 O ( 0.000000, 0.000000, -0.000014) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000021) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000099) 23 O ( 0.000000, 0.000000, -0.000031) 24 O ( 0.000000, 0.000000, -0.000006) 25 O ( 0.000000, 0.000000, -0.000008) 26 O ( 0.000000, 0.000000, 0.000290) 27 O ( 0.000000, 0.000000, 0.000047) 28 O ( 0.000000, 0.000000, 0.000045) 29 O ( 0.000000, 0.000000, -0.000020) 30 O ( 0.000000, 0.000000, -0.000009) 31 O ( 0.000000, 0.000000, -0.000016) 32 O ( 0.000000, 0.000000, -0.000016) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000013) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000047) 38 O ( 0.000000, 0.000000, -0.000038) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, -0.000153) 42 O ( 0.000000, 0.000000, -0.000066) 43 O ( 0.000000, 0.000000, -0.000066) 44 O ( 0.000000, 0.000000, -0.000016) 45 O ( 0.000000, 0.000000, 0.000011) 46 O ( 0.000000, 0.000000, -0.000022) 47 Ru ( 0.000000, 0.000000, -0.000197) 48 Ru ( 0.000000, 0.000000, 0.000027) 49 Ru ( 0.000000, 0.000000, -0.000059) 50 Ru ( 0.000000, 0.000000, 0.000187) 51 Ru ( 0.000000, 0.000000, -0.000441) 52 Ru ( 0.000000, 0.000000, 0.000035) 53 Ru ( 0.000000, 0.000000, -0.001095) 54 Ru ( 0.000000, 0.000000, 0.001248) 55 Ru ( 0.000000, 0.000000, -0.000235) 56 Ru ( 0.000000, 0.000000, 0.000029) 57 Ru ( 0.000000, 0.000000, -0.000047) 58 Ru ( 0.000000, 0.000000, 0.000063) 59 Ru ( 0.000000, 0.000000, -0.000330) 60 Ru ( 0.000000, 0.000000, -0.000206) 61 Ru ( 0.000000, 0.000000, 0.000270) 62 Ru ( 0.000000, 0.000000, -0.000197) 63 Ru ( 0.000000, 0.000000, -0.000211) 64 Ru ( 0.000000, 0.000000, -0.000027) 65 Ru ( 0.000000, 0.000000, 0.000035) 66 Ru ( 0.000000, 0.000000, -0.000247) 67 Ru ( 0.000000, 0.000000, 0.000148) 68 Ru ( 0.000000, 0.000000, 0.000198) 69 O ( 0.000000, 0.000000, 0.000048) 70 O ( 0.000000, 0.000000, 0.000084) 71 O ( 0.000000, 0.000000, -0.000052) 72 Ni ( 0.000000, 0.000000, -0.000595) 73 Ni ( 0.000000, 0.000000, 0.002032) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.959144 Potential: -544.950129 External: +0.000000 XC: -384.959466 Entropy (-ST): -0.428450 Local: +24.002285 -------------------------- Free energy: -521.376616 Extrapolated: -521.162391 Dipole-layer corrected work functions: 5.700189, 6.774469 eV Spin contamination: 0.005731 electrons Fermi level: -6.23733 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31790 0.27787 -6.31750 0.27749 0 341 -6.28699 0.24323 -6.28692 0.24315 0 342 -6.25035 0.18824 -6.25031 0.18818 0 343 -6.16321 0.06169 -6.16304 0.06152 1 340 -6.30846 0.26858 -6.30850 0.26863 1 341 -6.23442 0.16182 -6.23449 0.16194 1 342 -6.21365 0.12792 -6.21381 0.12817 1 343 -6.17102 0.06993 -6.17107 0.06999 No gap Forces in eV/Ang: 0 O 0.00107 0.00805 -0.36702 1 O 0.00010 -0.03877 0.45262 2 O -0.46235 0.01556 -0.69198 3 O 0.46204 0.01562 -0.69130 4 O 0.00230 -0.02000 0.03479 5 O 0.00060 0.07915 0.49349 6 O 0.01758 0.00780 -0.05784 7 O -0.01944 0.00745 -0.06407 8 O -0.02887 0.01471 -0.08232 9 O -0.00208 0.03775 -0.07764 10 O 0.04766 0.00066 -0.09843 11 O -0.02075 -0.01779 -0.07253 12 O 0.00107 -0.02319 -0.06380 13 O 0.04098 0.00377 0.01047 14 O -0.00112 -0.03906 -0.34560 15 O 0.00109 0.02345 0.49386 16 O -0.45769 -0.01142 -0.69685 17 O 0.45788 -0.01156 -0.69692 18 O 0.00237 0.04386 -0.06056 19 O 0.00251 -0.09311 0.61580 20 O 0.01121 -0.01884 -0.04063 21 O -0.01255 -0.01553 -0.04489 22 O 0.01678 0.00789 -0.09772 23 O -0.00696 -0.01766 -0.05340 24 O 0.00845 -0.02247 -0.01976 25 O -0.01332 0.00463 -0.01141 26 O 0.02913 -0.00045 -0.06984 27 O -0.05241 -0.03357 -0.02571 28 O 0.03020 -0.10028 -0.02355 29 O 0.00068 0.02082 -0.33720 30 O 0.00059 0.00699 0.51264 31 O -0.46473 -0.00618 -0.69604 32 O 0.46510 -0.00560 -0.69660 33 O 0.00404 -0.08386 -0.06262 34 O -0.00428 -0.05490 0.57217 35 O -0.02452 0.02091 -0.02865 36 O 0.02222 0.01879 -0.03074 37 O 0.00509 0.00946 -0.10069 38 O 0.00996 -0.00859 0.12067 39 O 0.06154 0.02719 -0.06469 40 O -0.05089 -0.00226 -0.03730 41 O -0.01009 -0.00156 0.14034 42 O 0.03327 0.08467 -0.06078 43 O -0.02187 0.08401 -0.03704 44 O -0.00031 0.00664 1.35583 45 O 0.00007 0.01519 1.35834 46 O 0.00042 -0.02180 1.37914 47 Ru 0.00015 -0.00278 1.72754 48 Ru -0.00011 -0.04859 -2.33635 49 Ru -0.00003 0.03209 0.27296 50 Ru 0.00226 -0.00041 -0.27915 51 Ru -0.00731 0.03827 0.07067 52 Ru 0.01958 -0.10195 -0.01947 53 Ru 0.06796 -0.00676 0.00582 54 Ru -0.01100 0.01419 0.14452 55 Ru 0.00003 -0.01327 1.69326 56 Ru -0.00118 0.02266 -2.35007 57 Ru -0.00349 -0.00114 0.22033 58 Ru 0.00030 0.03305 -0.29160 59 Ru -0.01388 0.13934 0.04771 60 Ru 0.02464 -0.08119 0.05448 61 Ru -0.06759 0.03464 0.04758 62 Ru -0.00024 0.02084 1.70639 63 Ru -0.00075 0.03580 -2.31599 64 Ru -0.00010 -0.06367 0.10948 65 Ru 0.00043 -0.01643 -0.34190 66 Ru -0.03684 -0.19722 -0.00366 67 Ru 0.02348 0.11859 0.01479 68 Ru 0.03207 -0.04977 0.06568 69 O -0.00204 0.03223 0.04666 70 O -0.01339 -0.01601 -0.00975 71 O -0.05297 0.04784 -0.02082 72 Ni -0.03719 -0.03016 0.01007 73 Ni 0.01148 -0.02389 -0.02258 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195984 0.008657 20.154485 ( 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 -0.000116 -0.005778 23.392137 ( 0.0000, 0.0000, 0.0000) 9 O 3.194438 -0.006827 22.603056 ( 0.0000, 0.0000, 0.0000) 10 O 1.233752 1.550970 21.439367 ( 0.0000, 0.0000, 0.0000) 11 O 5.158504 1.552632 21.436430 ( 0.0000, 0.0000, 0.0000) 12 O 0.000425 0.063272 25.862785 ( 0.0000, 0.0000, 0.0000) 13 O 4.423887 1.517173 24.658891 ( 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 3.195491 3.112601 20.164723 ( 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 -0.001496 3.092258 23.382093 ( 0.0000, 0.0000, 0.0000) 23 O 3.196613 3.079646 22.747907 ( 0.0000, 0.0000, 0.0000) 24 O 1.250508 4.650006 21.423687 ( 0.0000, 0.0000, 0.0000) 25 O 5.142125 4.647784 21.421177 ( 0.0000, 0.0000, 0.0000) 26 O -0.014856 2.992606 25.851090 ( 0.0000, 0.0000, 0.0000) 27 O 4.419269 4.709220 24.602086 ( 0.0000, 0.0000, 0.0000) 28 O 1.971815 4.712386 24.601298 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196321 6.204048 20.163665 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.013828 6.226775 23.314689 ( 0.0000, 0.0000, 0.0000) 38 O 3.196336 6.225282 22.659887 ( 0.0000, 0.0000, 0.0000) 39 O 1.243168 7.770218 21.408092 ( 0.0000, 0.0000, 0.0000) 40 O 5.145728 7.773748 21.402593 ( 0.0000, 0.0000, 0.0000) 41 O -0.009874 6.190668 25.713868 ( 0.0000, 0.0000, 0.0000) 42 O 4.398443 7.768139 24.721544 ( 0.0000, 0.0000, 0.0000) 43 O 1.985161 7.761068 24.716044 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002289 -0.007021 21.449423 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195626 1.588614 21.419666 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191043 -0.020889 24.457008 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002345 1.531577 24.782346 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000865 3.105185 21.462142 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196092 4.666919 21.448522 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198506 3.173903 24.810812 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001614 6.215906 21.458178 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194818 7.732043 21.406605 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192774 6.228299 24.993207 ( 0.0000, 0.0000, 0.0000) 69 O 3.193307 6.149440 26.671746 ( 0.0000, 0.0000, 0.0000) 70 O 3.194886 3.060993 26.502739 ( 0.0000, 0.0000, 0.0000) 71 O 1.965351 1.518043 24.664188 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004559 7.712561 24.596298 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003101 4.690223 24.584441 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:00:14 -2.97 +inf -521.188742 3 1 +0.0005 iter: 2 13:01:17 -3.50 -2.89 -521.540859 3 1 +0.0017 iter: 3 13:02:19 -3.91 -2.29 -521.165695 3 1 +0.0003 iter: 4 13:03:22 -4.77 -3.56 -521.165802 2 1 +0.0001 iter: 5 13:04:24 -5.03 -3.52 -521.165204 2 1 +0.0001 iter: 6 13:05:26 -5.44 -3.76 -521.165191 2 1 -0.0001 iter: 7 13:06:29 -5.85 -3.83 -521.165264 2 1 -0.0002 iter: 8 13:07:31 -6.12 -3.84 -521.165744 2 1 -0.0001 iter: 9 13:08:33 -6.25 -3.65 -521.165275 2 1 -0.0004 iter: 10 13:09:36 -6.49 -3.91 -521.165241 2 1 -0.0003 iter: 11 13:10:38 -6.27 -3.97 -521.165152 2 1 -0.0001 iter: 12 13:11:40 -6.42 -4.00 -521.165182 2 1 -0.0006 iter: 13 13:12:43 -6.64 -4.00 -521.165110 2 1 -0.0002 Converged after 13 iterations. Dipole moment: (-56.220546, -47.593232, -0.352945) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000314) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000017) 1 O ( 0.000000, 0.000000, -0.000023) 2 O ( 0.000000, 0.000000, -0.000015) 3 O ( 0.000000, 0.000000, -0.000015) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000026) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, -0.000113) 9 O ( 0.000000, 0.000000, -0.000032) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000584) 13 O ( 0.000000, 0.000000, -0.000058) 14 O ( 0.000000, 0.000000, -0.000020) 15 O ( 0.000000, 0.000000, -0.000025) 16 O ( 0.000000, 0.000000, -0.000014) 17 O ( 0.000000, 0.000000, -0.000014) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, 0.000023) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000107) 23 O ( 0.000000, 0.000000, -0.000038) 24 O ( 0.000000, 0.000000, -0.000008) 25 O ( 0.000000, 0.000000, -0.000010) 26 O ( 0.000000, 0.000000, 0.000209) 27 O ( 0.000000, 0.000000, 0.000057) 28 O ( 0.000000, 0.000000, 0.000059) 29 O ( 0.000000, 0.000000, -0.000022) 30 O ( 0.000000, 0.000000, -0.000020) 31 O ( 0.000000, 0.000000, -0.000017) 32 O ( 0.000000, 0.000000, -0.000017) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, 0.000016) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000073) 38 O ( 0.000000, 0.000000, -0.000042) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, -0.000146) 42 O ( 0.000000, 0.000000, -0.000076) 43 O ( 0.000000, 0.000000, -0.000076) 44 O ( 0.000000, 0.000000, -0.000066) 45 O ( 0.000000, 0.000000, -0.000021) 46 O ( 0.000000, 0.000000, -0.000065) 47 Ru ( 0.000000, 0.000000, -0.000211) 48 Ru ( 0.000000, 0.000000, -0.000117) 49 Ru ( 0.000000, 0.000000, -0.000051) 50 Ru ( 0.000000, 0.000000, 0.000188) 51 Ru ( 0.000000, 0.000000, -0.000433) 52 Ru ( 0.000000, 0.000000, 0.000026) 53 Ru ( 0.000000, 0.000000, -0.001233) 54 Ru ( 0.000000, 0.000000, 0.001069) 55 Ru ( 0.000000, 0.000000, -0.000252) 56 Ru ( 0.000000, 0.000000, -0.000079) 57 Ru ( 0.000000, 0.000000, -0.000045) 58 Ru ( 0.000000, 0.000000, 0.000073) 59 Ru ( 0.000000, 0.000000, -0.000347) 60 Ru ( 0.000000, 0.000000, -0.000261) 61 Ru ( 0.000000, 0.000000, 0.000389) 62 Ru ( 0.000000, 0.000000, -0.000201) 63 Ru ( 0.000000, 0.000000, -0.000438) 64 Ru ( 0.000000, 0.000000, -0.000018) 65 Ru ( 0.000000, 0.000000, 0.000027) 66 Ru ( 0.000000, 0.000000, -0.000327) 67 Ru ( 0.000000, 0.000000, 0.000182) 68 Ru ( 0.000000, 0.000000, 0.000261) 69 O ( 0.000000, 0.000000, 0.000069) 70 O ( 0.000000, 0.000000, 0.000135) 71 O ( 0.000000, 0.000000, -0.000058) 72 Ni ( 0.000000, 0.000000, -0.000642) 73 Ni ( 0.000000, 0.000000, 0.002727) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.978746 Potential: -544.973565 External: +0.000000 XC: -384.947705 Entropy (-ST): -0.430311 Local: +23.992569 -------------------------- Free energy: -521.380265 Extrapolated: -521.165110 Dipole-layer corrected work functions: 5.700683, 6.771489 eV Spin contamination: 0.007332 electrons Fermi level: -6.23609 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31803 0.27913 -6.31753 0.27867 0 341 -6.28512 0.24242 -6.28514 0.24244 0 342 -6.24938 0.18870 -6.24935 0.18865 0 343 -6.16231 0.06203 -6.16216 0.06188 1 340 -6.30627 0.26759 -6.30643 0.26776 1 341 -6.23262 0.16089 -6.23271 0.16104 1 342 -6.21253 0.12812 -6.21276 0.12848 1 343 -6.17074 0.07100 -6.17084 0.07111 No gap Forces in eV/Ang: 0 O 0.00083 0.00866 -0.36608 1 O 0.00019 -0.03868 0.45028 2 O -0.46326 0.01574 -0.69189 3 O 0.46298 0.01581 -0.69133 4 O 0.00711 -0.02169 0.01341 5 O -0.00185 0.08142 0.47732 6 O 0.01563 0.00608 -0.06519 7 O -0.01677 0.00619 -0.06922 8 O -0.02033 0.06862 -0.11817 9 O 0.00549 0.07974 -0.06324 10 O 0.02653 0.00691 -0.09724 11 O -0.01249 -0.00275 -0.07696 12 O 0.00235 -0.01177 -0.05588 13 O 0.01709 0.04748 0.05083 14 O -0.00070 -0.03969 -0.34519 15 O 0.00105 0.02372 0.49245 16 O -0.45843 -0.01112 -0.69698 17 O 0.45858 -0.01131 -0.69695 18 O 0.00874 0.04239 -0.06980 19 O 0.00044 -0.07237 0.59749 20 O 0.01449 -0.01618 -0.05392 21 O -0.01552 -0.01403 -0.05668 22 O 0.00500 -0.02128 -0.11946 23 O -0.00210 0.00365 -0.08581 24 O 0.00278 -0.00922 -0.02240 25 O -0.00409 0.01660 -0.00828 26 O 0.02458 0.03654 -0.09013 27 O -0.04717 -0.01080 -0.04236 28 O 0.02136 -0.07635 -0.04440 29 O 0.00065 0.02297 -0.33672 30 O 0.00067 0.00576 0.51219 31 O -0.46548 -0.00635 -0.69629 32 O 0.46577 -0.00585 -0.69675 33 O 0.00407 -0.06863 -0.03232 34 O -0.00225 -0.05658 0.56530 35 O -0.02417 0.01784 -0.03395 36 O 0.02259 0.01598 -0.03570 37 O 0.01606 0.02465 -0.09447 38 O -0.00029 0.00624 0.11565 39 O 0.05331 0.02861 -0.04967 40 O -0.04567 -0.00469 -0.02956 41 O -0.01331 0.00272 0.10298 42 O 0.04438 0.07874 -0.07210 43 O -0.01855 0.08699 -0.05446 44 O -0.00018 0.00611 1.35420 45 O 0.00017 0.01501 1.35588 46 O 0.00014 -0.02134 1.37677 47 Ru 0.00011 -0.00268 1.72767 48 Ru -0.00003 -0.04825 -2.34136 49 Ru -0.00044 0.03221 0.25917 50 Ru 0.00185 -0.00045 -0.29412 51 Ru -0.00314 0.02199 0.05149 52 Ru 0.00394 -0.07808 -0.00716 53 Ru 0.02864 -0.00778 0.00051 54 Ru -0.00481 0.00494 0.10412 55 Ru -0.00005 -0.01361 1.69356 56 Ru -0.00097 0.02217 -2.35525 57 Ru -0.00399 0.00103 0.19655 58 Ru 0.00092 0.03315 -0.30612 59 Ru -0.00866 0.07395 0.03479 60 Ru 0.00967 -0.01240 0.01153 61 Ru -0.01904 -0.00503 -0.06389 62 Ru -0.00021 0.02088 1.70674 63 Ru -0.00057 0.03578 -2.32137 64 Ru -0.00121 -0.05960 0.11259 65 Ru 0.00039 -0.01621 -0.34878 66 Ru -0.01363 -0.10706 -0.00411 67 Ru 0.00668 0.05478 0.02054 68 Ru 0.01246 -0.02871 0.07919 69 O -0.00785 0.04972 0.01603 70 O -0.02296 0.12854 0.05339 71 O -0.01998 0.08179 0.01469 72 Ni -0.01580 -0.02092 0.00550 73 Ni 0.00468 -0.01060 -0.01260 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196938 0.007207 20.153828 ( 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 -0.001593 0.003628 23.385321 ( 0.0000, 0.0000, 0.0000) 9 O 3.196034 0.001673 22.598975 ( 0.0000, 0.0000, 0.0000) 10 O 1.235830 1.554679 21.429519 ( 0.0000, 0.0000, 0.0000) 11 O 5.157115 1.555925 21.427912 ( 0.0000, 0.0000, 0.0000) 12 O -0.000230 0.063346 25.858418 ( 0.0000, 0.0000, 0.0000) 13 O 4.422050 1.524477 24.670018 ( 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 3.196855 3.115444 20.160440 ( 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 -0.001514 3.087804 23.373797 ( 0.0000, 0.0000, 0.0000) 23 O 3.196314 3.080261 22.742289 ( 0.0000, 0.0000, 0.0000) 24 O 1.251253 4.650523 21.421849 ( 0.0000, 0.0000, 0.0000) 25 O 5.141962 4.649764 21.420949 ( 0.0000, 0.0000, 0.0000) 26 O -0.012173 3.001761 25.842304 ( 0.0000, 0.0000, 0.0000) 27 O 4.416825 4.708877 24.595081 ( 0.0000, 0.0000, 0.0000) 28 O 1.970972 4.710227 24.594976 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196771 6.201430 20.164332 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010025 6.228308 23.309435 ( 0.0000, 0.0000, 0.0000) 38 O 3.195969 6.227334 22.664824 ( 0.0000, 0.0000, 0.0000) 39 O 1.244701 7.774066 21.404023 ( 0.0000, 0.0000, 0.0000) 40 O 5.145237 7.775018 21.400557 ( 0.0000, 0.0000, 0.0000) 41 O -0.011778 6.191592 25.714702 ( 0.0000, 0.0000, 0.0000) 42 O 4.400788 7.771626 24.714209 ( 0.0000, 0.0000, 0.0000) 43 O 1.986008 7.766970 24.710770 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001993 -0.003730 21.449118 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196158 1.588934 21.416476 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192748 -0.018218 24.454813 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002786 1.533143 24.786028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000909 3.107851 21.460601 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196488 4.667184 21.450327 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196530 3.172475 24.814862 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001343 6.215270 21.455172 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195241 7.732511 21.407514 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193050 6.228083 24.993697 ( 0.0000, 0.0000, 0.0000) 69 O 3.191514 6.153105 26.669230 ( 0.0000, 0.0000, 0.0000) 70 O 3.191766 3.091186 26.513368 ( 0.0000, 0.0000, 0.0000) 71 O 1.967143 1.524205 24.671372 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004830 7.712865 24.593671 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003731 4.690750 24.581275 ( 0.0000, 0.0000, 1.1000) 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 13:14:58 -2.37 +inf -521.490616 3 1 +0.0016 iter: 2 13:16:01 -2.65 -2.33 -526.203307 3 1 +0.0024 iter: 3 13:17:03 -2.98 -1.71 -521.185191 3 1 +0.0005 iter: 4 13:18:05 -3.72 -2.95 -521.174950 3 1 +0.0002 iter: 5 13:19:08 -4.30 -3.14 -521.171339 2 1 -0.0002 iter: 6 13:20:10 -4.65 -3.23 -521.168657 3 1 -0.0005 iter: 7 13:21:12 -5.05 -3.26 -521.167608 2 1 -0.0009 iter: 8 13:22:14 -5.60 -3.38 -521.166849 2 1 -0.0015 iter: 9 13:23:17 -5.48 -3.47 -521.166234 2 1 -0.0008 iter: 10 13:24:19 -5.52 -3.57 -521.166023 2 1 -0.0030 iter: 11 13:25:21 -5.68 -3.60 -521.166522 2 1 -0.0021 iter: 12 13:26:23 -5.67 -3.48 -521.165697 2 1 -0.0049 iter: 13 13:27:25 -5.66 -3.67 -521.165562 2 1 -0.0009 iter: 14 13:28:27 -5.52 -3.78 -521.165468 2 1 -0.0052 iter: 15 13:29:30 -5.56 -3.84 -521.165632 2 1 +0.0007 iter: 16 13:30:32 -5.99 -3.78 -521.165436 2 1 -0.0005 iter: 17 13:31:34 -6.15 -3.92 -521.165429 2 1 +0.0045 iter: 18 13:32:36 -6.10 -4.01 -521.165422 2 1 +0.0049 Converged after 18 iterations. Dipole moment: (-56.346209, -49.314715, -0.352010) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.004969) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000028) 1 O ( 0.000000, 0.000000, -0.000013) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, 0.000027) 5 O ( 0.000000, 0.000000, 0.000036) 6 O ( 0.000000, 0.000000, -0.000008) 7 O ( 0.000000, 0.000000, -0.000008) 8 O ( 0.000000, 0.000000, -0.000104) 9 O ( 0.000000, 0.000000, -0.000037) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.001098) 13 O ( 0.000000, 0.000000, -0.000090) 14 O ( 0.000000, 0.000000, -0.000026) 15 O ( 0.000000, 0.000000, -0.000013) 16 O ( 0.000000, 0.000000, 0.000008) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, 0.000039) 20 O ( 0.000000, 0.000000, -0.000006) 21 O ( 0.000000, 0.000000, -0.000005) 22 O ( 0.000000, 0.000000, -0.000129) 23 O ( 0.000000, 0.000000, -0.000061) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, 0.000166) 27 O ( 0.000000, 0.000000, 0.000119) 28 O ( 0.000000, 0.000000, 0.000118) 29 O ( 0.000000, 0.000000, -0.000028) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, 0.000023) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000175) 38 O ( 0.000000, 0.000000, -0.000059) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, -0.000288) 42 O ( 0.000000, 0.000000, -0.000115) 43 O ( 0.000000, 0.000000, -0.000117) 44 O ( 0.000000, 0.000000, -0.000010) 45 O ( 0.000000, 0.000000, 0.000072) 46 O ( 0.000000, 0.000000, -0.000028) 47 Ru ( 0.000000, 0.000000, -0.000078) 48 Ru ( 0.000000, 0.000000, 0.000293) 49 Ru ( 0.000000, 0.000000, -0.000022) 50 Ru ( 0.000000, 0.000000, 0.000146) 51 Ru ( 0.000000, 0.000000, -0.000515) 52 Ru ( 0.000000, 0.000000, 0.000115) 53 Ru ( 0.000000, 0.000000, -0.001861) 54 Ru ( 0.000000, 0.000000, 0.001845) 55 Ru ( 0.000000, 0.000000, -0.000049) 56 Ru ( 0.000000, 0.000000, 0.000107) 57 Ru ( 0.000000, 0.000000, -0.000016) 58 Ru ( 0.000000, 0.000000, 0.000057) 59 Ru ( 0.000000, 0.000000, -0.000253) 60 Ru ( 0.000000, 0.000000, -0.000506) 61 Ru ( 0.000000, 0.000000, 0.000621) 62 Ru ( 0.000000, 0.000000, 0.000019) 63 Ru ( 0.000000, 0.000000, -0.000312) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000310) 67 Ru ( 0.000000, 0.000000, 0.000205) 68 Ru ( 0.000000, 0.000000, 0.000371) 69 O ( 0.000000, 0.000000, 0.000067) 70 O ( 0.000000, 0.000000, 0.000199) 71 O ( 0.000000, 0.000000, -0.000091) 72 Ni ( 0.000000, 0.000000, -0.001185) 73 Ni ( 0.000000, 0.000000, 0.005037) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.212310 Potential: -545.181988 External: +0.000000 XC: -384.953087 Entropy (-ST): -0.434308 Local: +23.974497 -------------------------- Free energy: -521.382576 Extrapolated: -521.165422 Dipole-layer corrected work functions: 5.699795, 6.767762 eV Spin contamination: 0.008083 electrons Fermi level: -6.23378 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31833 0.28146 -6.31712 0.28038 0 341 -6.28213 0.24151 -6.28173 0.24098 0 342 -6.24671 0.18811 -6.24658 0.18788 0 343 -6.16093 0.06298 -6.16069 0.06273 1 340 -6.30292 0.26649 -6.30272 0.26627 1 341 -6.23032 0.16090 -6.23027 0.16082 1 342 -6.21075 0.12895 -6.21091 0.12921 1 343 -6.17023 0.07303 -6.17022 0.07302 No gap Forces in eV/Ang: 0 O 0.00041 0.01023 -0.36093 1 O -0.00043 -0.03749 0.44990 2 O -0.46538 0.01599 -0.68884 3 O 0.46511 0.01597 -0.68861 4 O -0.00630 -0.00009 0.00427 5 O -0.00250 0.07776 0.46270 6 O 0.01381 0.00251 -0.06977 7 O -0.01395 0.00308 -0.07086 8 O 0.00833 -0.08260 0.10277 9 O -0.01074 -0.09310 0.05651 10 O -0.00547 -0.01991 0.04726 11 O 0.00325 -0.01781 0.03495 12 O 0.00426 -0.02623 0.02688 13 O 0.02366 -0.09916 -0.05013 14 O -0.00038 -0.04024 -0.34031 15 O 0.00013 0.02316 0.49557 16 O -0.46030 -0.01039 -0.69385 17 O 0.46041 -0.01055 -0.69387 18 O -0.00651 -0.01031 0.07588 19 O -0.00126 -0.04763 0.56663 20 O 0.02281 -0.01129 -0.06630 21 O -0.02350 -0.01080 -0.06735 22 O -0.00120 0.03614 0.09617 23 O 0.00134 -0.01079 0.07470 24 O 0.00608 -0.00086 0.00654 25 O -0.00611 -0.02156 -0.00071 26 O -0.01050 -0.07493 0.04621 27 O 0.00865 -0.00414 0.01378 28 O 0.03592 0.04445 0.00758 29 O 0.00023 0.02447 -0.33368 30 O 0.00015 0.00368 0.51658 31 O -0.46742 -0.00654 -0.69387 32 O 0.46764 -0.00617 -0.69424 33 O -0.00612 0.00660 -0.00331 34 O -0.00151 -0.05966 0.53003 35 O -0.02431 0.01327 -0.03594 36 O 0.02346 0.01213 -0.03653 37 O -0.00762 -0.00661 0.03870 38 O -0.00188 -0.00702 -0.04890 39 O -0.01610 -0.04374 0.02237 40 O 0.00882 -0.01322 0.01007 41 O 0.00485 -0.00592 -0.00992 42 O -0.04173 -0.04820 0.05015 43 O -0.01116 -0.06148 0.03647 44 O -0.00015 0.00389 1.35832 45 O 0.00018 0.01567 1.35979 46 O -0.00015 -0.01932 1.37806 47 Ru 0.00011 -0.00264 1.72915 48 Ru 0.00056 -0.04621 -2.33904 49 Ru 0.00010 0.02850 0.25471 50 Ru 0.00067 -0.00621 -0.30459 51 Ru -0.00725 0.02235 -0.05155 52 Ru 0.00435 0.02191 -0.07714 53 Ru 0.03118 0.06975 -0.02901 54 Ru 0.00165 0.03025 -0.00538 55 Ru -0.00006 -0.01378 1.69644 56 Ru -0.00054 0.01855 -2.35445 57 Ru -0.00283 0.00970 0.15432 58 Ru 0.00140 0.02531 -0.31281 59 Ru -0.00767 0.03997 -0.06498 60 Ru 0.00463 -0.00277 0.01312 61 Ru -0.01530 0.00566 0.23682 62 Ru -0.00009 0.02018 1.70949 63 Ru -0.00006 0.03700 -2.32232 64 Ru -0.00125 -0.05409 0.13145 65 Ru 0.00023 -0.01063 -0.35421 66 Ru 0.00469 0.01344 -0.02958 67 Ru 0.00827 0.02258 0.03609 68 Ru -0.00629 0.02671 -0.15892 69 O 0.00691 -0.00055 0.16495 70 O -0.01325 -0.14279 -0.25681 71 O -0.03436 -0.10485 -0.03407 72 Ni 0.00441 0.00253 -0.02526 73 Ni -0.00640 0.02429 -0.02677 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196498 0.007504 20.154352 ( 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 -0.000933 -0.000405 23.388782 ( 0.0000, 0.0000, 0.0000) 9 O 3.195234 -0.002133 22.600378 ( 0.0000, 0.0000, 0.0000) 10 O 1.235062 1.553267 21.433447 ( 0.0000, 0.0000, 0.0000) 11 O 5.157717 1.554576 21.431397 ( 0.0000, 0.0000, 0.0000) 12 O 0.000254 0.063277 25.860744 ( 0.0000, 0.0000, 0.0000) 13 O 4.422884 1.521106 24.665324 ( 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 3.196227 3.114888 20.162628 ( 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 -0.001544 3.089609 23.377790 ( 0.0000, 0.0000, 0.0000) 23 O 3.196513 3.080104 22.744952 ( 0.0000, 0.0000, 0.0000) 24 O 1.250799 4.650210 21.422835 ( 0.0000, 0.0000, 0.0000) 25 O 5.142153 4.648865 21.421225 ( 0.0000, 0.0000, 0.0000) 26 O -0.013321 2.997600 25.846489 ( 0.0000, 0.0000, 0.0000) 27 O 4.417909 4.709059 24.598246 ( 0.0000, 0.0000, 0.0000) 28 O 1.971435 4.711335 24.597836 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196558 6.201801 20.164137 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.011506 6.227378 23.311681 ( 0.0000, 0.0000, 0.0000) 38 O 3.196077 6.226215 22.663543 ( 0.0000, 0.0000, 0.0000) 39 O 1.244078 7.772158 21.405755 ( 0.0000, 0.0000, 0.0000) 40 O 5.145471 7.774222 21.401464 ( 0.0000, 0.0000, 0.0000) 41 O -0.010904 6.191103 25.714376 ( 0.0000, 0.0000, 0.0000) 42 O 4.399530 7.770159 24.717012 ( 0.0000, 0.0000, 0.0000) 43 O 1.985547 7.764507 24.712761 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002201 -0.005005 21.449176 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195995 1.588910 21.417162 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192181 -0.018751 24.455588 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002587 1.532617 24.784549 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000985 3.107246 21.461347 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196384 4.666653 21.450266 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197158 3.173031 24.814544 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001526 6.215112 21.456332 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195145 7.732263 21.407536 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192986 6.228416 24.992756 ( 0.0000, 0.0000, 0.0000) 69 O 3.192224 6.151838 26.671640 ( 0.0000, 0.0000, 0.0000) 70 O 3.192900 3.078642 26.507360 ( 0.0000, 0.0000, 0.0000) 71 O 1.966214 1.521600 24.668301 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004806 7.712870 24.594827 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003423 4.690263 24.582661 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:34:51 -3.09 +inf -521.347004 3 1 +0.0077 iter: 2 13:35:54 -2.97 -2.48 -524.206913 3 1 +0.0111 iter: 3 13:36:56 -3.17 -1.81 -521.178012 3 1 +0.0064 iter: 4 13:37:59 -4.03 -3.22 -521.174879 3 1 +0.0065 iter: 5 13:39:01 -4.65 -3.26 -521.169532 2 1 +0.0065 iter: 6 13:40:03 -4.90 -3.52 -521.168269 2 1 +0.0062 iter: 7 13:41:05 -5.45 -3.67 -521.168022 2 1 +0.0065 iter: 8 13:42:08 -5.71 -3.66 -521.168081 2 1 +0.0064 iter: 9 13:43:10 -5.86 -3.68 -521.167493 2 1 +0.0049 iter: 10 13:44:12 -5.87 -3.85 -521.167367 2 1 +0.0047 iter: 11 13:45:15 -6.13 -3.93 -521.167291 2 1 +0.0045 iter: 12 13:46:17 -6.39 -3.91 -521.167331 2 1 +0.0046 iter: 13 13:47:19 -6.74 -3.88 -521.167235 2 1 +0.0042 iter: 14 13:48:22 -6.59 -4.01 -521.167233 2 1 +0.0031 Converged after 14 iterations. Dipole moment: (-56.305065, -48.586766, -0.353145) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003942) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000021) 1 O ( 0.000000, 0.000000, -0.000030) 2 O ( 0.000000, 0.000000, -0.000008) 3 O ( 0.000000, 0.000000, -0.000008) 4 O ( 0.000000, 0.000000, 0.000019) 5 O ( 0.000000, 0.000000, 0.000039) 6 O ( 0.000000, 0.000000, -0.000011) 7 O ( 0.000000, 0.000000, -0.000010) 8 O ( 0.000000, 0.000000, -0.000158) 9 O ( 0.000000, 0.000000, -0.000046) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.001205) 13 O ( 0.000000, 0.000000, -0.000101) 14 O ( 0.000000, 0.000000, -0.000026) 15 O ( 0.000000, 0.000000, -0.000021) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000009) 19 O ( 0.000000, 0.000000, 0.000034) 20 O ( 0.000000, 0.000000, -0.000007) 21 O ( 0.000000, 0.000000, -0.000007) 22 O ( 0.000000, 0.000000, -0.000156) 23 O ( 0.000000, 0.000000, -0.000071) 24 O ( 0.000000, 0.000000, -0.000006) 25 O ( 0.000000, 0.000000, -0.000010) 26 O ( 0.000000, 0.000000, 0.000285) 27 O ( 0.000000, 0.000000, 0.000136) 28 O ( 0.000000, 0.000000, 0.000135) 29 O ( 0.000000, 0.000000, -0.000025) 30 O ( 0.000000, 0.000000, -0.000026) 31 O ( 0.000000, 0.000000, -0.000008) 32 O ( 0.000000, 0.000000, -0.000008) 33 O ( 0.000000, 0.000000, -0.000007) 34 O ( 0.000000, 0.000000, 0.000020) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000208) 38 O ( 0.000000, 0.000000, -0.000077) 39 O ( 0.000000, 0.000000, -0.000012) 40 O ( 0.000000, 0.000000, -0.000015) 41 O ( 0.000000, 0.000000, -0.000273) 42 O ( 0.000000, 0.000000, -0.000144) 43 O ( 0.000000, 0.000000, -0.000144) 44 O ( 0.000000, 0.000000, -0.000049) 45 O ( 0.000000, 0.000000, -0.000052) 46 O ( 0.000000, 0.000000, -0.000029) 47 Ru ( 0.000000, 0.000000, -0.000166) 48 Ru ( 0.000000, 0.000000, -0.000361) 49 Ru ( 0.000000, 0.000000, -0.000082) 50 Ru ( 0.000000, 0.000000, 0.000238) 51 Ru ( 0.000000, 0.000000, -0.000669) 52 Ru ( 0.000000, 0.000000, 0.000106) 53 Ru ( 0.000000, 0.000000, -0.002144) 54 Ru ( 0.000000, 0.000000, 0.002197) 55 Ru ( 0.000000, 0.000000, -0.000117) 56 Ru ( 0.000000, 0.000000, -0.000196) 57 Ru ( 0.000000, 0.000000, -0.000041) 58 Ru ( 0.000000, 0.000000, 0.000106) 59 Ru ( 0.000000, 0.000000, -0.000458) 60 Ru ( 0.000000, 0.000000, -0.000603) 61 Ru ( 0.000000, 0.000000, 0.000717) 62 Ru ( 0.000000, 0.000000, -0.000075) 63 Ru ( 0.000000, 0.000000, -0.000093) 64 Ru ( 0.000000, 0.000000, -0.000028) 65 Ru ( 0.000000, 0.000000, 0.000009) 66 Ru ( 0.000000, 0.000000, -0.000438) 67 Ru ( 0.000000, 0.000000, 0.000285) 68 Ru ( 0.000000, 0.000000, 0.000482) 69 O ( 0.000000, 0.000000, 0.000116) 70 O ( 0.000000, 0.000000, 0.000243) 71 O ( 0.000000, 0.000000, -0.000101) 72 Ni ( 0.000000, 0.000000, -0.001505) 73 Ni ( 0.000000, 0.000000, 0.005827) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.135638 Potential: -545.126250 External: +0.000000 XC: -384.947533 Entropy (-ST): -0.432562 Local: +23.987194 -------------------------- Free energy: -521.383515 Extrapolated: -521.167233 Dipole-layer corrected work functions: 5.699394, 6.770806 eV Spin contamination: 0.010574 electrons Fermi level: -6.23510 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31822 0.28019 -6.31703 0.27911 0 341 -6.28389 0.24209 -6.28368 0.24181 0 342 -6.24825 0.18846 -6.24812 0.18824 0 343 -6.16220 0.06292 -6.16191 0.06263 1 340 -6.30532 0.26763 -6.30536 0.26767 1 341 -6.23214 0.16174 -6.23216 0.16177 1 342 -6.21171 0.12837 -6.21202 0.12887 1 343 -6.17085 0.07224 -6.17092 0.07232 No gap Forces in eV/Ang: 0 O 0.00061 0.00939 -0.36045 1 O -0.00017 -0.03837 0.45001 2 O -0.46405 0.01599 -0.69051 3 O 0.46378 0.01595 -0.69011 4 O -0.00495 -0.00250 0.02131 5 O -0.00056 0.07966 0.47914 6 O 0.01573 0.00561 -0.05461 7 O -0.01646 0.00563 -0.05836 8 O -0.00242 -0.08197 0.04870 9 O -0.00823 -0.08585 0.01933 10 O -0.00236 -0.02573 0.03481 11 O -0.00322 -0.02984 0.02594 12 O 0.00368 -0.02383 0.00210 13 O 0.02878 -0.07986 -0.06184 14 O -0.00088 -0.03959 -0.34051 15 O 0.00050 0.02307 0.49421 16 O -0.45917 -0.01075 -0.69522 17 O 0.45931 -0.01088 -0.69529 18 O -0.00511 0.00325 0.04046 19 O 0.00003 -0.06559 0.58592 20 O 0.01820 -0.01542 -0.04932 21 O -0.01905 -0.01370 -0.05230 22 O 0.00900 0.04447 0.07181 23 O -0.00104 -0.01309 0.05879 24 O 0.00628 -0.01737 0.00888 25 O -0.01192 -0.02469 0.00149 26 O 0.00111 -0.06227 0.01624 27 O -0.00423 -0.02185 0.01746 28 O 0.03872 -0.01497 0.01178 29 O 0.00024 0.02308 -0.33463 30 O 0.00031 0.00447 0.51291 31 O -0.46617 -0.00653 -0.69500 32 O 0.46638 -0.00613 -0.69546 33 O -0.00117 -0.02719 -0.02519 34 O -0.00453 -0.06251 0.54600 35 O -0.02353 0.01688 -0.02862 36 O 0.02219 0.01552 -0.03013 37 O -0.01411 -0.01303 -0.00109 38 O 0.00581 -0.01893 0.00835 39 O 0.00075 -0.03111 0.00469 40 O -0.01141 -0.01153 -0.00056 41 O 0.00188 -0.00828 0.04762 42 O -0.01832 -0.01121 0.03226 43 O -0.01905 -0.02307 0.02385 44 O -0.00022 0.00514 1.36381 45 O 0.00014 0.01560 1.36576 46 O 0.00021 -0.02041 1.38552 47 Ru 0.00009 -0.00271 1.72313 48 Ru 0.00014 -0.04668 -2.33383 49 Ru 0.00014 0.02807 0.27197 50 Ru 0.00134 -0.00561 -0.28051 51 Ru 0.00102 0.03147 -0.00662 52 Ru 0.00522 -0.03408 -0.02873 53 Ru 0.03248 0.01775 -0.02126 54 Ru -0.00049 0.03011 0.05068 55 Ru -0.00003 -0.01356 1.68948 56 Ru -0.00079 0.01920 -2.34896 57 Ru -0.00253 0.01249 0.20093 58 Ru 0.00098 0.02509 -0.29579 59 Ru -0.00108 0.05053 -0.02193 60 Ru 0.00662 -0.01922 0.01406 61 Ru -0.03697 0.05885 0.05067 62 Ru -0.00013 0.02041 1.70278 63 Ru -0.00032 0.03737 -2.31572 64 Ru -0.00044 -0.06368 0.13943 65 Ru 0.00045 -0.00948 -0.34181 66 Ru -0.00831 -0.04634 -0.02163 67 Ru 0.00762 0.04739 0.00683 68 Ru 0.00707 -0.02073 0.00958 69 O 0.00786 0.00218 0.05857 70 O -0.00785 -0.15658 -0.07304 71 O -0.04249 -0.06502 -0.05459 72 Ni -0.00980 -0.01308 -0.00513 73 Ni 0.00131 0.00371 -0.01497 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195232 0.008612 20.156183 ( 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 0.000820 -0.012404 23.398095 ( 0.0000, 0.0000, 0.0000) 9 O 3.192923 -0.013267 22.604061 ( 0.0000, 0.0000, 0.0000) 10 O 1.232980 1.549066 21.444774 ( 0.0000, 0.0000, 0.0000) 11 O 5.159074 1.550379 21.441480 ( 0.0000, 0.0000, 0.0000) 12 O 0.001772 0.063154 25.866706 ( 0.0000, 0.0000, 0.0000) 13 O 4.425362 1.511631 24.650914 ( 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 3.194385 3.112605 20.168464 ( 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 -0.001526 3.094918 23.389296 ( 0.0000, 0.0000, 0.0000) 23 O 3.197141 3.079259 22.752638 ( 0.0000, 0.0000, 0.0000) 24 O 1.249741 4.648826 21.425810 ( 0.0000, 0.0000, 0.0000) 25 O 5.142279 4.646037 21.422063 ( 0.0000, 0.0000, 0.0000) 26 O -0.016648 2.985734 25.858336 ( 0.0000, 0.0000, 0.0000) 27 O 4.420959 4.709116 24.607721 ( 0.0000, 0.0000, 0.0000) 28 O 1.972791 4.713478 24.606370 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196047 6.202773 20.163409 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.015750 6.224732 23.318029 ( 0.0000, 0.0000, 0.0000) 38 O 3.196486 6.222755 22.660438 ( 0.0000, 0.0000, 0.0000) 39 O 1.242411 7.766682 21.410363 ( 0.0000, 0.0000, 0.0000) 40 O 5.145842 7.771822 21.403741 ( 0.0000, 0.0000, 0.0000) 41 O -0.008279 6.189560 25.714112 ( 0.0000, 0.0000, 0.0000) 42 O 4.396235 7.766476 24.724884 ( 0.0000, 0.0000, 0.0000) 43 O 1.984089 7.757785 24.718391 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002458 -0.009026 21.449861 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195446 1.588538 21.420851 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189912 -0.021293 24.457484 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002163 1.530688 24.781735 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000937 3.104289 21.464005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195933 4.665521 21.449870 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199212 3.175774 24.809592 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002183 6.214652 21.459881 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194706 7.730893 21.406539 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192751 6.228868 24.994159 ( 0.0000, 0.0000, 0.0000) 69 O 3.194312 6.148220 26.676242 ( 0.0000, 0.0000, 0.0000) 70 O 3.196841 3.041025 26.494343 ( 0.0000, 0.0000, 0.0000) 71 O 1.963429 1.514295 24.658573 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004867 7.712127 24.598356 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.002406 4.688998 24.587120 ( 0.0000, 0.0000, 1.1000) 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 13:50:37 -2.17 +inf -521.926301 3 1 +0.0093 iter: 2 13:51:40 -2.28 -2.13 -532.591845 4 1 +0.0001 iter: 3 13:52:42 -2.67 -1.60 -521.541879 4 1 +0.0075 iter: 4 13:53:45 -2.95 -2.33 -521.177718 3 1 +0.0040 iter: 5 13:54:47 -3.64 -3.02 -521.170002 3 1 +0.0032 iter: 6 13:55:50 -4.20 -3.14 -521.165149 2 1 +0.0015 iter: 7 13:56:52 -4.56 -3.26 -521.162444 2 1 +0.0004 iter: 8 13:57:54 -4.88 -3.38 -521.161850 2 1 +0.0035 iter: 9 13:58:57 -5.33 -3.43 -521.161931 2 1 +0.0047 iter: 10 13:59:59 -5.71 -3.41 -521.161828 2 1 +0.0062 iter: 11 14:01:01 -5.43 -3.40 -521.161606 2 1 +0.0053 iter: 12 14:02:03 -5.42 -3.47 -521.161198 2 1 +0.0055 iter: 13 14:03:06 -5.32 -3.54 -521.161159 2 1 +0.0044 iter: 14 14:04:08 -5.30 -3.59 -521.160969 2 1 +0.0035 iter: 15 14:05:10 -5.80 -3.66 -521.160812 2 1 +0.0025 iter: 16 14:06:13 -5.81 -3.75 -521.160733 2 1 +0.0016 iter: 17 14:07:15 -5.65 -3.89 -521.160739 2 1 +0.0027 iter: 18 14:08:17 -5.91 -3.91 -521.160868 2 1 +0.0030 iter: 19 14:09:20 -6.31 -3.76 -521.160820 2 1 +0.0024 iter: 20 14:10:22 -6.46 -3.85 -521.160725 2 1 +0.0027 iter: 21 14:11:24 -6.30 -3.98 -521.160714 2 1 +0.0025 iter: 22 14:12:27 -6.51 -4.01 -521.160702 2 1 +0.0027 Converged after 22 iterations. Dipole moment: (-56.206408, -46.339020, -0.353167) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003265) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000023) 1 O ( 0.000000, 0.000000, -0.000021) 2 O ( 0.000000, 0.000000, -0.000007) 3 O ( 0.000000, 0.000000, -0.000007) 4 O ( 0.000000, 0.000000, 0.000012) 5 O ( 0.000000, 0.000000, 0.000049) 6 O ( 0.000000, 0.000000, -0.000012) 7 O ( 0.000000, 0.000000, -0.000011) 8 O ( 0.000000, 0.000000, -0.000239) 9 O ( 0.000000, 0.000000, -0.000058) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.001271) 13 O ( 0.000000, 0.000000, -0.000120) 14 O ( 0.000000, 0.000000, -0.000029) 15 O ( 0.000000, 0.000000, -0.000017) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, -0.000009) 19 O ( 0.000000, 0.000000, 0.000039) 20 O ( 0.000000, 0.000000, -0.000008) 21 O ( 0.000000, 0.000000, -0.000008) 22 O ( 0.000000, 0.000000, -0.000210) 23 O ( 0.000000, 0.000000, -0.000076) 24 O ( 0.000000, 0.000000, -0.000015) 25 O ( 0.000000, 0.000000, -0.000019) 26 O ( 0.000000, 0.000000, 0.000522) 27 O ( 0.000000, 0.000000, 0.000130) 28 O ( 0.000000, 0.000000, 0.000132) 29 O ( 0.000000, 0.000000, -0.000031) 30 O ( 0.000000, 0.000000, -0.000015) 31 O ( 0.000000, 0.000000, -0.000012) 32 O ( 0.000000, 0.000000, -0.000012) 33 O ( 0.000000, 0.000000, -0.000006) 34 O ( 0.000000, 0.000000, 0.000020) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, 0.000149) 38 O ( 0.000000, 0.000000, -0.000089) 39 O ( 0.000000, 0.000000, -0.000015) 40 O ( 0.000000, 0.000000, -0.000019) 41 O ( 0.000000, 0.000000, -0.000399) 42 O ( 0.000000, 0.000000, -0.000153) 43 O ( 0.000000, 0.000000, -0.000152) 44 O ( 0.000000, 0.000000, -0.000014) 45 O ( 0.000000, 0.000000, -0.000013) 46 O ( 0.000000, 0.000000, -0.000016) 47 Ru ( 0.000000, 0.000000, -0.000193) 48 Ru ( 0.000000, 0.000000, -0.000141) 49 Ru ( 0.000000, 0.000000, -0.000126) 50 Ru ( 0.000000, 0.000000, 0.000355) 51 Ru ( 0.000000, 0.000000, -0.000896) 52 Ru ( 0.000000, 0.000000, 0.000081) 53 Ru ( 0.000000, 0.000000, -0.002456) 54 Ru ( 0.000000, 0.000000, 0.002658) 55 Ru ( 0.000000, 0.000000, -0.000141) 56 Ru ( 0.000000, 0.000000, -0.000060) 57 Ru ( 0.000000, 0.000000, -0.000051) 58 Ru ( 0.000000, 0.000000, 0.000115) 59 Ru ( 0.000000, 0.000000, -0.000754) 60 Ru ( 0.000000, 0.000000, -0.000579) 61 Ru ( 0.000000, 0.000000, 0.000683) 62 Ru ( 0.000000, 0.000000, -0.000140) 63 Ru ( 0.000000, 0.000000, -0.000098) 64 Ru ( 0.000000, 0.000000, -0.000049) 65 Ru ( 0.000000, 0.000000, 0.000030) 66 Ru ( 0.000000, 0.000000, -0.000480) 67 Ru ( 0.000000, 0.000000, 0.000340) 68 Ru ( 0.000000, 0.000000, 0.000497) 69 O ( 0.000000, 0.000000, 0.000121) 70 O ( 0.000000, 0.000000, 0.000217) 71 O ( 0.000000, 0.000000, -0.000120) 72 Ni ( 0.000000, 0.000000, -0.001467) 73 Ni ( 0.000000, 0.000000, 0.005245) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.448689 Potential: -544.521989 External: +0.000000 XC: -384.881238 Entropy (-ST): -0.428358 Local: +24.008015 -------------------------- Free energy: -521.374881 Extrapolated: -521.160702 Dipole-layer corrected work functions: 5.701508, 6.772984 eV Spin contamination: 0.011540 electrons Fermi level: -6.23725 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31844 0.27845 -6.31732 0.27741 0 341 -6.28690 0.24323 -6.28675 0.24304 0 342 -6.25164 0.19049 -6.25151 0.19028 0 343 -6.16313 0.06170 -6.16277 0.06133 1 340 -6.30776 0.26794 -6.30780 0.26798 1 341 -6.23353 0.16047 -6.23355 0.16051 1 342 -6.21338 0.12763 -6.21369 0.12812 1 343 -6.17077 0.06974 -6.17083 0.06981 No gap Forces in eV/Ang: 0 O 0.00106 0.00783 -0.36696 1 O 0.00069 -0.03932 0.45508 2 O -0.46260 0.01580 -0.69015 3 O 0.46239 0.01593 -0.68929 4 O 0.01499 -0.01716 -0.01567 5 O -0.00030 0.08242 0.49716 6 O 0.01327 0.00902 -0.05372 7 O -0.01531 0.00860 -0.06110 8 O -0.03624 0.12125 -0.22875 9 O 0.01660 0.16915 -0.10814 10 O 0.03485 0.01702 -0.15055 11 O -0.01135 0.00791 -0.12402 12 O -0.00299 -0.00112 -0.09864 13 O 0.01638 0.14121 0.10987 14 O -0.00119 -0.03832 -0.34714 15 O 0.00176 0.02351 0.49405 16 O -0.45802 -0.01162 -0.69515 17 O 0.45820 -0.01176 -0.69513 18 O 0.01487 0.03257 -0.16758 19 O 0.00085 -0.09078 0.62802 20 O 0.01019 -0.02146 -0.04579 21 O -0.01150 -0.01774 -0.05048 22 O 0.01165 -0.04647 -0.26100 23 O -0.01172 -0.02558 -0.16338 24 O 0.02247 -0.00241 -0.03704 25 O -0.01974 0.03199 -0.01280 26 O 0.04276 0.07832 -0.15336 27 O -0.08730 -0.02105 -0.04457 28 O 0.00704 -0.12846 -0.04080 29 O 0.00072 0.02005 -0.33847 30 O 0.00087 0.00597 0.51469 31 O -0.46516 -0.00643 -0.69435 32 O 0.46539 -0.00590 -0.69480 33 O 0.00977 -0.08182 -0.02629 34 O -0.00544 -0.06078 0.58705 35 O -0.02606 0.02136 -0.02885 36 O 0.02393 0.01883 -0.03165 37 O 0.02546 0.04010 -0.15723 38 O 0.00465 0.03177 0.11779 39 O 0.07959 0.06854 -0.08367 40 O -0.05858 0.00529 -0.04204 41 O -0.02045 0.00483 0.15459 42 O 0.09390 0.14347 -0.10320 43 O -0.00476 0.16195 -0.07126 44 O -0.00019 0.00786 1.33960 45 O 0.00012 0.01456 1.34291 46 O 0.00049 -0.02205 1.36504 47 Ru 0.00003 -0.00277 1.73304 48 Ru -0.00056 -0.04914 -2.34556 49 Ru -0.00021 0.03118 0.27841 50 Ru 0.00243 0.00001 -0.27963 51 Ru 0.00656 0.01230 0.12008 52 Ru 0.00703 -0.14732 0.05113 53 Ru 0.02300 -0.09841 0.00767 54 Ru -0.01403 -0.02957 0.15476 55 Ru -0.00010 -0.01349 1.69769 56 Ru -0.00122 0.02393 -2.35834 57 Ru -0.00425 0.00372 0.24074 58 Ru 0.00058 0.03533 -0.29593 59 Ru -0.00735 0.06251 0.09668 60 Ru 0.01012 -0.01147 0.02610 61 Ru -0.03383 0.02161 -0.25992 62 Ru -0.00031 0.02138 1.71136 63 Ru -0.00082 0.03578 -2.32413 64 Ru -0.00067 -0.07194 0.10956 65 Ru 0.00048 -0.01477 -0.34393 66 Ru -0.02175 -0.16288 0.00806 67 Ru 0.00335 0.03473 0.00544 68 Ru 0.02510 -0.05693 0.25978 69 O -0.00806 0.04622 -0.15189 70 O -0.02684 0.20211 0.30374 71 O -0.01068 0.16401 0.04255 72 Ni -0.03083 -0.04297 0.03289 73 Ni 0.01176 -0.02463 0.01143 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196114 0.007745 20.155020 ( 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 -0.000466 -0.004090 23.391635 ( 0.0000, 0.0000, 0.0000) 9 O 3.194478 -0.005481 22.601120 ( 0.0000, 0.0000, 0.0000) 10 O 1.234539 1.552108 21.436496 ( 0.0000, 0.0000, 0.0000) 11 O 5.158093 1.553292 21.434183 ( 0.0000, 0.0000, 0.0000) 12 O 0.000887 0.063155 25.862557 ( 0.0000, 0.0000, 0.0000) 13 O 4.423673 1.518311 24.660967 ( 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 3.195645 3.114265 20.164429 ( 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 -0.001543 3.091094 23.381198 ( 0.0000, 0.0000, 0.0000) 23 O 3.196735 3.079622 22.747237 ( 0.0000, 0.0000, 0.0000) 24 O 1.250511 4.649647 21.423842 ( 0.0000, 0.0000, 0.0000) 25 O 5.142131 4.647931 21.421582 ( 0.0000, 0.0000, 0.0000) 26 O -0.014299 2.993997 25.850164 ( 0.0000, 0.0000, 0.0000) 27 O 4.418737 4.708930 24.601288 ( 0.0000, 0.0000, 0.0000) 28 O 1.971919 4.711786 24.600564 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196421 6.201674 20.164032 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012559 6.226513 23.313480 ( 0.0000, 0.0000, 0.0000) 38 O 3.196172 6.225126 22.663104 ( 0.0000, 0.0000, 0.0000) 39 O 1.243670 7.770337 21.406918 ( 0.0000, 0.0000, 0.0000) 40 O 5.145528 7.773257 21.402029 ( 0.0000, 0.0000, 0.0000) 41 O -0.010056 6.190569 25.714569 ( 0.0000, 0.0000, 0.0000) 42 O 4.398546 7.769264 24.719034 ( 0.0000, 0.0000, 0.0000) 43 O 1.985019 7.762736 24.714237 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002216 -0.006213 21.449536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195873 1.588612 21.418349 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191488 -0.019497 24.455823 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002540 1.531984 24.784163 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000981 3.106344 21.462275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196253 4.666191 21.450557 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197661 3.174197 24.812993 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001797 6.214639 21.457361 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195032 7.731694 21.407288 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192920 6.228628 24.993632 ( 0.0000, 0.0000, 0.0000) 69 O 3.192816 6.150961 26.673147 ( 0.0000, 0.0000, 0.0000) 70 O 3.194065 3.067353 26.503915 ( 0.0000, 0.0000, 0.0000) 71 O 1.965230 1.519482 24.665192 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004924 7.712425 24.595800 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003067 4.689867 24.584054 ( 0.0000, 0.0000, 1.1000) 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 14:14:42 -2.44 +inf -523.251332 4 1 +0.0026 iter: 2 14:15:45 -2.02 -1.95 -550.384955 3 1 +0.0005 iter: 3 14:16:48 -2.21 -1.39 -521.245598 4 1 +0.0044 iter: 4 14:17:50 -3.23 -2.71 -521.188167 3 1 +0.0037 iter: 5 14:18:52 -3.79 -3.02 -521.178906 3 1 +0.0036 iter: 6 14:19:54 -4.28 -3.16 -521.171730 2 1 +0.0031 iter: 7 14:20:56 -4.42 -3.25 -521.172833 3 1 +0.0034 iter: 8 14:22:04 -4.98 -3.23 -521.168326 2 1 +0.0031 iter: 9 14:23:08 -5.23 -3.45 -521.167692 2 1 +0.0033 iter: 10 14:24:10 -5.62 -3.52 -521.167410 2 1 +0.0040 iter: 11 14:25:12 -5.81 -3.55 -521.167619 2 1 +0.0044 iter: 12 14:26:15 -6.17 -3.53 -521.167180 2 1 +0.0048 iter: 13 14:27:18 -5.95 -3.64 -521.167153 2 1 +0.0041 iter: 14 14:28:20 -5.62 -3.65 -521.166953 2 1 +0.0042 iter: 15 14:29:22 -5.65 -3.74 -521.167105 2 1 +0.0044 iter: 16 14:30:24 -5.91 -3.67 -521.166811 2 1 +0.0044 iter: 17 14:31:27 -6.09 -3.79 -521.166644 2 1 +0.0047 iter: 18 14:32:29 -5.95 -3.93 -521.166535 2 1 +0.0039 iter: 19 14:33:31 -6.15 -4.00 -521.166515 2 1 +0.0036 Converged after 19 iterations. Dipole moment: (-56.294605, -47.904760, -0.354279) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003535) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000029) 1 O ( 0.000000, 0.000000, -0.000017) 2 O ( 0.000000, 0.000000, -0.000012) 3 O ( 0.000000, 0.000000, -0.000013) 4 O ( 0.000000, 0.000000, 0.000017) 5 O ( 0.000000, 0.000000, 0.000051) 6 O ( 0.000000, 0.000000, -0.000012) 7 O ( 0.000000, 0.000000, -0.000011) 8 O ( 0.000000, 0.000000, -0.000225) 9 O ( 0.000000, 0.000000, -0.000074) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.001338) 13 O ( 0.000000, 0.000000, -0.000128) 14 O ( 0.000000, 0.000000, -0.000034) 15 O ( 0.000000, 0.000000, -0.000014) 16 O ( 0.000000, 0.000000, -0.000010) 17 O ( 0.000000, 0.000000, -0.000010) 18 O ( 0.000000, 0.000000, -0.000008) 19 O ( 0.000000, 0.000000, 0.000046) 20 O ( 0.000000, 0.000000, -0.000009) 21 O ( 0.000000, 0.000000, -0.000008) 22 O ( 0.000000, 0.000000, -0.000220) 23 O ( 0.000000, 0.000000, -0.000086) 24 O ( 0.000000, 0.000000, -0.000017) 25 O ( 0.000000, 0.000000, -0.000021) 26 O ( 0.000000, 0.000000, 0.000501) 27 O ( 0.000000, 0.000000, 0.000127) 28 O ( 0.000000, 0.000000, 0.000125) 29 O ( 0.000000, 0.000000, -0.000038) 30 O ( 0.000000, 0.000000, -0.000009) 31 O ( 0.000000, 0.000000, -0.000019) 32 O ( 0.000000, 0.000000, -0.000019) 33 O ( 0.000000, 0.000000, -0.000004) 34 O ( 0.000000, 0.000000, 0.000026) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000149) 38 O ( 0.000000, 0.000000, -0.000097) 39 O ( 0.000000, 0.000000, -0.000016) 40 O ( 0.000000, 0.000000, -0.000020) 41 O ( 0.000000, 0.000000, -0.000357) 42 O ( 0.000000, 0.000000, -0.000172) 43 O ( 0.000000, 0.000000, -0.000172) 44 O ( 0.000000, 0.000000, 0.000029) 45 O ( 0.000000, 0.000000, 0.000038) 46 O ( 0.000000, 0.000000, 0.000015) 47 Ru ( 0.000000, 0.000000, -0.000281) 48 Ru ( 0.000000, 0.000000, 0.000085) 49 Ru ( 0.000000, 0.000000, -0.000151) 50 Ru ( 0.000000, 0.000000, 0.000379) 51 Ru ( 0.000000, 0.000000, -0.000901) 52 Ru ( 0.000000, 0.000000, 0.000091) 53 Ru ( 0.000000, 0.000000, -0.002875) 54 Ru ( 0.000000, 0.000000, 0.002759) 55 Ru ( 0.000000, 0.000000, -0.000228) 56 Ru ( 0.000000, 0.000000, 0.000070) 57 Ru ( 0.000000, 0.000000, -0.000082) 58 Ru ( 0.000000, 0.000000, 0.000153) 59 Ru ( 0.000000, 0.000000, -0.000796) 60 Ru ( 0.000000, 0.000000, -0.000648) 61 Ru ( 0.000000, 0.000000, 0.000781) 62 Ru ( 0.000000, 0.000000, -0.000244) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000063) 65 Ru ( 0.000000, 0.000000, 0.000052) 66 Ru ( 0.000000, 0.000000, -0.000588) 67 Ru ( 0.000000, 0.000000, 0.000408) 68 Ru ( 0.000000, 0.000000, 0.000530) 69 O ( 0.000000, 0.000000, 0.000123) 70 O ( 0.000000, 0.000000, 0.000266) 71 O ( 0.000000, 0.000000, -0.000127) 72 Ni ( 0.000000, 0.000000, -0.001464) 73 Ni ( 0.000000, 0.000000, 0.005428) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.113921 Potential: -545.131673 External: +0.000000 XC: -384.918634 Entropy (-ST): -0.431683 Local: +23.985713 -------------------------- Free energy: -521.382356 Extrapolated: -521.166515 Dipole-layer corrected work functions: 5.697175, 6.772027 eV Spin contamination: 0.012385 electrons Fermi level: -6.23460 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31702 0.27956 -6.31587 0.27851 0 341 -6.28385 0.24270 -6.28354 0.24229 0 342 -6.24818 0.18917 -6.24804 0.18893 0 343 -6.16183 0.06306 -6.16142 0.06264 1 340 -6.30538 0.26821 -6.30527 0.26810 1 341 -6.23147 0.16145 -6.23151 0.16152 1 342 -6.21115 0.12828 -6.21146 0.12877 1 343 -6.16957 0.07135 -6.16962 0.07141 No gap Forces in eV/Ang: 0 O 0.00072 0.00874 -0.35999 1 O 0.00001 -0.03889 0.44971 2 O -0.46645 0.01602 -0.68591 3 O 0.46622 0.01603 -0.68539 4 O 0.00242 -0.00910 0.00229 5 O -0.00154 0.07842 0.47723 6 O 0.01322 0.00481 -0.06163 7 O -0.01416 0.00491 -0.06524 8 O -0.00918 -0.00380 -0.04486 9 O 0.00196 0.00460 0.00455 10 O -0.00889 -0.01194 -0.00654 11 O 0.01021 -0.01388 -0.00501 12 O 0.00230 -0.01473 -0.02192 13 O 0.03617 -0.01375 -0.00649 14 O -0.00080 -0.03885 -0.33954 15 O 0.00089 0.02393 0.49385 16 O -0.46163 -0.01099 -0.69085 17 O 0.46180 -0.01113 -0.69081 18 O 0.00227 0.00694 -0.01939 19 O -0.00029 -0.06422 0.58755 20 O 0.01710 -0.01489 -0.05461 21 O -0.01791 -0.01336 -0.05747 22 O 0.00571 0.01550 -0.02902 23 O -0.00386 -0.02405 0.00261 24 O 0.01179 -0.00799 -0.00590 25 O -0.01274 -0.00452 -0.00196 26 O 0.00963 -0.02446 -0.01669 27 O -0.02215 -0.01830 -0.01162 28 O 0.02380 -0.03410 -0.01909 29 O 0.00041 0.02225 -0.33225 30 O 0.00047 0.00473 0.51113 31 O -0.46891 -0.00651 -0.69025 32 O 0.46912 -0.00609 -0.69062 33 O 0.00094 -0.03140 -0.01743 34 O -0.00395 -0.06177 0.54885 35 O -0.02527 0.01597 -0.03030 36 O 0.02396 0.01461 -0.03216 37 O 0.00325 0.00741 -0.04488 38 O 0.00258 -0.00165 0.01963 39 O 0.00998 -0.00913 -0.01033 40 O -0.01310 -0.00768 -0.00729 41 O -0.00798 -0.00481 0.04799 42 O 0.00877 0.02838 -0.00899 43 O -0.01067 0.02090 -0.01091 44 O -0.00012 0.00560 1.36546 45 O 0.00017 0.01545 1.36788 46 O 0.00012 -0.02057 1.38731 47 Ru 0.00008 -0.00280 1.73451 48 Ru 0.00002 -0.04696 -2.33019 49 Ru -0.00085 0.02930 0.26607 50 Ru 0.00177 -0.00418 -0.29220 51 Ru -0.00113 0.01346 0.01848 52 Ru 0.00272 -0.04140 -0.01868 53 Ru 0.02885 0.00355 -0.02792 54 Ru -0.00193 0.00060 0.07614 55 Ru -0.00005 -0.01368 1.69992 56 Ru -0.00086 0.02022 -2.34457 57 Ru -0.00474 0.00918 0.18681 58 Ru 0.00105 0.02885 -0.30185 59 Ru -0.00424 0.05363 -0.00029 60 Ru 0.00611 0.00231 0.02178 61 Ru -0.01982 0.01840 -0.03384 62 Ru -0.00020 0.02085 1.71391 63 Ru -0.00042 0.03675 -2.31202 64 Ru -0.00094 -0.06292 0.13305 65 Ru 0.00020 -0.01181 -0.34580 66 Ru -0.00126 -0.04740 -0.00936 67 Ru 0.00506 0.02816 0.03417 68 Ru 0.00170 -0.00558 0.07513 69 O 0.00396 0.02742 -0.01145 70 O -0.01069 -0.01463 0.02891 71 O -0.04027 -0.00595 -0.01944 72 Ni -0.00533 -0.01670 -0.00068 73 Ni -0.00225 0.00810 -0.01585 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196169 0.007531 20.155010 ( 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 -0.000543 -0.003649 23.391104 ( 0.0000, 0.0000, 0.0000) 9 O 3.194532 -0.005046 22.600981 ( 0.0000, 0.0000, 0.0000) 10 O 1.234380 1.552277 21.436078 ( 0.0000, 0.0000, 0.0000) 11 O 5.158306 1.553398 21.433879 ( 0.0000, 0.0000, 0.0000) 12 O 0.001007 0.063094 25.862465 ( 0.0000, 0.0000, 0.0000) 13 O 4.423892 1.518564 24.661370 ( 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 3.114472 20.164315 ( 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 -0.001565 3.090921 23.380784 ( 0.0000, 0.0000, 0.0000) 23 O 3.196733 3.079310 22.747181 ( 0.0000, 0.0000, 0.0000) 24 O 1.250580 4.649590 21.423851 ( 0.0000, 0.0000, 0.0000) 25 O 5.142087 4.647949 21.421673 ( 0.0000, 0.0000, 0.0000) 26 O -0.014179 2.994156 25.850071 ( 0.0000, 0.0000, 0.0000) 27 O 4.418601 4.708762 24.601024 ( 0.0000, 0.0000, 0.0000) 28 O 1.971978 4.711597 24.600221 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196440 6.201232 20.164192 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012198 6.226565 23.313126 ( 0.0000, 0.0000, 0.0000) 38 O 3.196116 6.225182 22.663490 ( 0.0000, 0.0000, 0.0000) 39 O 1.243644 7.770184 21.406750 ( 0.0000, 0.0000, 0.0000) 40 O 5.145572 7.773068 21.401943 ( 0.0000, 0.0000, 0.0000) 41 O -0.010155 6.190525 25.714565 ( 0.0000, 0.0000, 0.0000) 42 O 4.398603 7.769514 24.718487 ( 0.0000, 0.0000, 0.0000) 43 O 1.984964 7.763060 24.713766 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002207 -0.006089 21.449558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195893 1.588598 21.418009 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191672 -0.019136 24.455232 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002582 1.531936 24.784761 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001019 3.106687 21.462173 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196280 4.666309 21.451061 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197564 3.174232 24.812940 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001710 6.214557 21.457185 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195063 7.731573 21.407844 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192832 6.228880 24.994109 ( 0.0000, 0.0000, 0.0000) 69 O 3.192750 6.151480 26.672990 ( 0.0000, 0.0000, 0.0000) 70 O 3.193835 3.068947 26.504709 ( 0.0000, 0.0000, 0.0000) 71 O 1.964936 1.519664 24.665309 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004902 7.712354 24.595572 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003142 4.689980 24.583827 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:35:46 -3.55 +inf -522.107832 3 1 +0.0112 iter: 2 14:36:49 -2.29 -2.08 -537.114753 4 1 +0.0010 iter: 3 14:37:51 -2.68 -1.54 -521.795399 4 1 +0.0078 iter: 4 14:38:54 -2.88 -2.22 -521.189394 3 1 +0.0062 iter: 5 14:39:56 -3.47 -3.00 -521.172172 3 1 +0.0057 iter: 6 14:40:58 -4.03 -3.40 -521.170067 2 1 +0.0055 iter: 7 14:42:01 -4.75 -3.49 -521.168937 2 1 +0.0055 iter: 8 14:43:03 -4.95 -3.58 -521.167882 2 1 +0.0058 iter: 9 14:44:05 -5.47 -3.67 -521.167298 2 1 +0.0056 iter: 10 14:45:08 -5.76 -3.97 -521.167205 2 1 +0.0055 iter: 11 14:46:10 -6.22 -4.05 -521.167298 2 1 +0.0062 Converged after 11 iterations. Dipole moment: (-56.317234, -47.984880, -0.353388) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.005669) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000023) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000021) 3 O ( 0.000000, 0.000000, -0.000021) 4 O ( 0.000000, 0.000000, 0.000013) 5 O ( 0.000000, 0.000000, 0.000049) 6 O ( 0.000000, 0.000000, -0.000012) 7 O ( 0.000000, 0.000000, -0.000011) 8 O ( 0.000000, 0.000000, -0.000217) 9 O ( 0.000000, 0.000000, -0.000067) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.001181) 13 O ( 0.000000, 0.000000, -0.000125) 14 O ( 0.000000, 0.000000, -0.000033) 15 O ( 0.000000, 0.000000, 0.000006) 16 O ( 0.000000, 0.000000, -0.000018) 17 O ( 0.000000, 0.000000, -0.000018) 18 O ( 0.000000, 0.000000, -0.000007) 19 O ( 0.000000, 0.000000, 0.000040) 20 O ( 0.000000, 0.000000, -0.000009) 21 O ( 0.000000, 0.000000, -0.000009) 22 O ( 0.000000, 0.000000, -0.000202) 23 O ( 0.000000, 0.000000, -0.000095) 24 O ( 0.000000, 0.000000, -0.000021) 25 O ( 0.000000, 0.000000, -0.000025) 26 O ( 0.000000, 0.000000, 0.000313) 27 O ( 0.000000, 0.000000, 0.000157) 28 O ( 0.000000, 0.000000, 0.000154) 29 O ( 0.000000, 0.000000, -0.000038) 30 O ( 0.000000, 0.000000, 0.000011) 31 O ( 0.000000, 0.000000, -0.000027) 32 O ( 0.000000, 0.000000, -0.000027) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, 0.000032) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000239) 38 O ( 0.000000, 0.000000, -0.000092) 39 O ( 0.000000, 0.000000, -0.000014) 40 O ( 0.000000, 0.000000, -0.000018) 41 O ( 0.000000, 0.000000, -0.000271) 42 O ( 0.000000, 0.000000, -0.000162) 43 O ( 0.000000, 0.000000, -0.000160) 44 O ( 0.000000, 0.000000, 0.000112) 45 O ( 0.000000, 0.000000, 0.000119) 46 O ( 0.000000, 0.000000, 0.000066) 47 Ru ( 0.000000, 0.000000, -0.000389) 48 Ru ( 0.000000, 0.000000, 0.000543) 49 Ru ( 0.000000, 0.000000, -0.000196) 50 Ru ( 0.000000, 0.000000, 0.000395) 51 Ru ( 0.000000, 0.000000, -0.000900) 52 Ru ( 0.000000, 0.000000, 0.000097) 53 Ru ( 0.000000, 0.000000, -0.002636) 54 Ru ( 0.000000, 0.000000, 0.001795) 55 Ru ( 0.000000, 0.000000, -0.000352) 56 Ru ( 0.000000, 0.000000, 0.000254) 57 Ru ( 0.000000, 0.000000, -0.000107) 58 Ru ( 0.000000, 0.000000, 0.000189) 59 Ru ( 0.000000, 0.000000, -0.000758) 60 Ru ( 0.000000, 0.000000, -0.000721) 61 Ru ( 0.000000, 0.000000, 0.000949) 62 Ru ( 0.000000, 0.000000, -0.000349) 63 Ru ( 0.000000, 0.000000, 0.000251) 64 Ru ( 0.000000, 0.000000, -0.000084) 65 Ru ( 0.000000, 0.000000, 0.000077) 66 Ru ( 0.000000, 0.000000, -0.000793) 67 Ru ( 0.000000, 0.000000, 0.000514) 68 Ru ( 0.000000, 0.000000, 0.000629) 69 O ( 0.000000, 0.000000, 0.000171) 70 O ( 0.000000, 0.000000, 0.000347) 71 O ( 0.000000, 0.000000, -0.000124) 72 Ni ( 0.000000, 0.000000, -0.001168) 73 Ni ( 0.000000, 0.000000, 0.006967) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.081049 Potential: -545.080256 External: +0.000000 XC: -384.946270 Entropy (-ST): -0.431049 Local: +23.993703 -------------------------- Free energy: -521.382822 Extrapolated: -521.167298 Dipole-layer corrected work functions: 5.700483, 6.772632 eV Spin contamination: 0.012854 electrons Fermi level: -6.23656 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31907 0.27964 -6.31760 0.27830 0 341 -6.28619 0.24320 -6.28560 0.24243 0 342 -6.24939 0.18794 -6.24920 0.18762 0 343 -6.16341 0.06267 -6.16300 0.06225 1 340 -6.30808 0.26900 -6.30775 0.26865 1 341 -6.23425 0.16281 -6.23429 0.16289 1 342 -6.21317 0.12838 -6.21332 0.12862 1 343 -6.17147 0.07129 -6.17144 0.07125 No gap Forces in eV/Ang: 0 O 0.00074 0.00869 -0.36706 1 O 0.00013 -0.03837 0.44756 2 O -0.46395 0.01569 -0.69647 3 O 0.46372 0.01570 -0.69596 4 O 0.00484 -0.00739 -0.00486 5 O -0.00106 0.08042 0.47823 6 O 0.01366 0.00591 -0.05825 7 O -0.01476 0.00591 -0.06247 8 O -0.01497 0.02770 -0.10873 9 O 0.00703 0.03750 -0.01980 10 O 0.00107 -0.00860 -0.04814 11 O -0.00096 -0.01171 -0.04262 12 O 0.00137 -0.00612 -0.05083 13 O 0.02255 0.02055 0.01922 14 O -0.00076 -0.03853 -0.34777 15 O 0.00091 0.02359 0.48930 16 O -0.45936 -0.01089 -0.70104 17 O 0.45950 -0.01104 -0.70104 18 O 0.00684 0.01057 -0.05669 19 O -0.00039 -0.06745 0.59592 20 O 0.01497 -0.01653 -0.05258 21 O -0.01596 -0.01447 -0.05560 22 O 0.00681 0.00653 -0.08629 23 O -0.00417 -0.01839 -0.02493 24 O 0.01534 -0.01188 -0.01405 25 O -0.01610 -0.00301 -0.00637 26 O 0.01806 0.00679 -0.06089 27 O -0.02744 -0.01521 -0.02792 28 O 0.01631 -0.05240 -0.03197 29 O 0.00048 0.02241 -0.34099 30 O 0.00048 0.00434 0.51108 31 O -0.46610 -0.00634 -0.70074 32 O 0.46629 -0.00592 -0.70116 33 O 0.00315 -0.05464 -0.01546 34 O -0.00383 -0.06342 0.55880 35 O -0.02487 0.01725 -0.03076 36 O 0.02346 0.01562 -0.03244 37 O 0.00529 0.00946 -0.04960 38 O 0.00186 0.00572 0.02910 39 O 0.02536 0.00215 -0.03073 40 O -0.02662 -0.00970 -0.02051 41 O -0.00932 -0.00321 0.06978 42 O 0.03523 0.04907 -0.02776 43 O -0.01641 0.04857 -0.02363 44 O -0.00017 0.00601 1.38299 45 O 0.00013 0.01558 1.38497 46 O 0.00023 -0.02116 1.40595 47 Ru 0.00004 -0.00274 1.70692 48 Ru -0.00003 -0.04801 -2.33210 49 Ru -0.00000 0.02940 0.27551 50 Ru 0.00168 -0.00445 -0.28390 51 Ru 0.00092 0.01385 0.02094 52 Ru 0.00398 -0.05503 -0.00966 53 Ru 0.01929 -0.02871 -0.00994 54 Ru -0.00148 -0.00134 0.08251 55 Ru -0.00006 -0.01346 1.67307 56 Ru -0.00084 0.02056 -2.34687 57 Ru -0.00346 0.01103 0.21257 58 Ru 0.00098 0.02896 -0.30122 59 Ru -0.00052 0.03714 0.00750 60 Ru 0.00626 -0.01793 -0.00781 61 Ru -0.02628 0.02589 -0.03725 62 Ru -0.00021 0.02058 1.68618 63 Ru -0.00039 0.03748 -2.31356 64 Ru -0.00069 -0.06795 0.13787 65 Ru 0.00022 -0.01031 -0.34608 66 Ru -0.01123 -0.06617 -0.00875 67 Ru 0.00523 0.03764 -0.00905 68 Ru 0.01211 -0.02682 0.05828 69 O -0.00074 0.02664 -0.01477 70 O -0.02193 0.07039 0.09893 71 O -0.02314 0.03263 -0.00657 72 Ni -0.01186 -0.01943 0.00528 73 Ni 0.00317 -0.00031 -0.00711 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196286 0.006528 20.155175 ( 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 -0.000696 -0.002852 23.389339 ( 0.0000, 0.0000, 0.0000) 9 O 3.194450 -0.004012 22.600718 ( 0.0000, 0.0000, 0.0000) 10 O 1.233217 1.552555 21.435450 ( 0.0000, 0.0000, 0.0000) 11 O 5.159699 1.553328 21.433740 ( 0.0000, 0.0000, 0.0000) 12 O 0.001964 0.062775 25.862853 ( 0.0000, 0.0000, 0.0000) 13 O 4.425557 1.518764 24.661340 ( 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 3.195698 3.115306 20.164230 ( 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 -0.001708 3.090660 23.379867 ( 0.0000, 0.0000, 0.0000) 23 O 3.196834 3.077456 22.747883 ( 0.0000, 0.0000, 0.0000) 24 O 1.250850 4.649069 21.424339 ( 0.0000, 0.0000, 0.0000) 25 O 5.141812 4.647669 21.422295 ( 0.0000, 0.0000, 0.0000) 26 O -0.014071 2.993140 25.851421 ( 0.0000, 0.0000, 0.0000) 27 O 4.418243 4.707896 24.601214 ( 0.0000, 0.0000, 0.0000) 28 O 1.972441 4.710826 24.599813 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196464 6.198799 20.165022 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010871 6.226462 23.311920 ( 0.0000, 0.0000, 0.0000) 38 O 3.195859 6.224902 22.665219 ( 0.0000, 0.0000, 0.0000) 39 O 1.243363 7.768555 21.406501 ( 0.0000, 0.0000, 0.0000) 40 O 5.145810 7.771625 21.401803 ( 0.0000, 0.0000, 0.0000) 41 O -0.010250 6.189995 25.714676 ( 0.0000, 0.0000, 0.0000) 42 O 4.398536 7.770675 24.716551 ( 0.0000, 0.0000, 0.0000) 43 O 1.984420 7.764091 24.711917 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002201 -0.006238 21.450032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195881 1.588349 21.416955 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192159 -0.017805 24.452291 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002750 1.531106 24.787951 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001237 3.107981 21.462346 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196328 4.666838 21.453850 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197507 3.174719 24.811220 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001345 6.213876 21.456920 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195121 7.730414 21.410778 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192297 6.230384 24.997645 ( 0.0000, 0.0000, 0.0000) 69 O 3.192731 6.153796 26.672595 ( 0.0000, 0.0000, 0.0000) 70 O 3.193357 3.071732 26.507483 ( 0.0000, 0.0000, 0.0000) 71 O 1.962893 1.519854 24.664409 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004805 7.711707 24.595109 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003345 4.690364 24.583527 ( 0.0000, 0.0000, 1.1000) 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 14:48:26 -2.76 +inf -526.394720 3 1 +0.0090 iter: 2 14:49:29 -1.46 -1.70 -607.706015 37 1 +0.0024 iter: 3 14:50:31 -1.78 -1.24 -523.410883 37 1 +0.0063 iter: 4 14:51:34 -2.26 -1.99 -521.471567 4 1 +0.0095 iter: 5 14:52:36 -2.51 -2.44 -521.244072 3 1 +0.0077 iter: 6 14:53:38 -3.52 -2.66 -521.188589 2 1 +0.0074 iter: 7 14:54:41 -4.02 -3.04 -521.178302 3 1 +0.0081 iter: 8 14:55:43 -4.11 -3.19 -521.176000 2 1 +0.0092 iter: 9 14:56:46 -4.96 -3.12 -521.169956 2 1 +0.0064 iter: 10 14:57:49 -5.05 -3.42 -521.168547 2 1 +0.0047 iter: 11 14:58:52 -5.22 -3.50 -521.167598 2 1 +0.0004 iter: 12 14:59:54 -5.85 -3.67 -521.167515 2 1 -0.0003 iter: 13 15:00:56 -5.95 -3.71 -521.167662 2 1 +0.0011 iter: 14 15:01:59 -6.45 -3.66 -521.167487 2 1 +0.0011 iter: 15 15:03:01 -6.44 -3.74 -521.167491 2 1 +0.0002 iter: 16 15:04:03 -6.31 -3.78 -521.167311 2 1 -0.0007 iter: 17 15:05:05 -6.58 -3.91 -521.167296 2 1 +0.0016 iter: 18 15:06:08 -6.41 -3.88 -521.167009 2 1 +0.0015 iter: 19 15:07:10 -6.46 -4.06 -521.166852 2 1 +0.0009 Converged after 19 iterations. Dipole moment: (-56.429292, -48.114715, -0.351314) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001533) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000041) 1 O ( 0.000000, 0.000000, -0.000033) 2 O ( 0.000000, 0.000000, -0.000025) 3 O ( 0.000000, 0.000000, -0.000026) 4 O ( 0.000000, 0.000000, 0.000018) 5 O ( 0.000000, 0.000000, 0.000060) 6 O ( 0.000000, 0.000000, -0.000012) 7 O ( 0.000000, 0.000000, -0.000011) 8 O ( 0.000000, 0.000000, -0.000258) 9 O ( 0.000000, 0.000000, -0.000058) 10 O ( 0.000000, 0.000000, -0.000011) 11 O ( 0.000000, 0.000000, -0.000012) 12 O ( 0.000000, 0.000000, 0.001297) 13 O ( 0.000000, 0.000000, -0.000102) 14 O ( 0.000000, 0.000000, -0.000048) 15 O ( 0.000000, 0.000000, -0.000032) 16 O ( 0.000000, 0.000000, -0.000025) 17 O ( 0.000000, 0.000000, -0.000025) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, 0.000048) 20 O ( 0.000000, 0.000000, -0.000009) 21 O ( 0.000000, 0.000000, -0.000009) 22 O ( 0.000000, 0.000000, -0.000219) 23 O ( 0.000000, 0.000000, -0.000060) 24 O ( 0.000000, 0.000000, -0.000016) 25 O ( 0.000000, 0.000000, -0.000019) 26 O ( 0.000000, 0.000000, 0.000895) 27 O ( 0.000000, 0.000000, 0.000090) 28 O ( 0.000000, 0.000000, 0.000089) 29 O ( 0.000000, 0.000000, -0.000047) 30 O ( 0.000000, 0.000000, -0.000029) 31 O ( 0.000000, 0.000000, -0.000029) 32 O ( 0.000000, 0.000000, -0.000029) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, 0.000021) 35 O ( 0.000000, 0.000000, -0.000006) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, 0.000062) 38 O ( 0.000000, 0.000000, -0.000089) 39 O ( 0.000000, 0.000000, -0.000019) 40 O ( 0.000000, 0.000000, -0.000023) 41 O ( 0.000000, 0.000000, -0.000338) 42 O ( 0.000000, 0.000000, -0.000158) 43 O ( 0.000000, 0.000000, -0.000157) 44 O ( 0.000000, 0.000000, -0.000053) 45 O ( 0.000000, 0.000000, -0.000030) 46 O ( 0.000000, 0.000000, -0.000025) 47 Ru ( 0.000000, 0.000000, -0.000378) 48 Ru ( 0.000000, 0.000000, -0.000298) 49 Ru ( 0.000000, 0.000000, -0.000159) 50 Ru ( 0.000000, 0.000000, 0.000374) 51 Ru ( 0.000000, 0.000000, -0.001037) 52 Ru ( 0.000000, 0.000000, 0.000226) 53 Ru ( 0.000000, 0.000000, -0.002487) 54 Ru ( 0.000000, 0.000000, 0.003880) 55 Ru ( 0.000000, 0.000000, -0.000427) 56 Ru ( 0.000000, 0.000000, -0.000031) 57 Ru ( 0.000000, 0.000000, -0.000075) 58 Ru ( 0.000000, 0.000000, 0.000116) 59 Ru ( 0.000000, 0.000000, -0.000880) 60 Ru ( 0.000000, 0.000000, -0.000456) 61 Ru ( 0.000000, 0.000000, 0.000532) 62 Ru ( 0.000000, 0.000000, -0.000401) 63 Ru ( 0.000000, 0.000000, -0.000227) 64 Ru ( 0.000000, 0.000000, -0.000071) 65 Ru ( 0.000000, 0.000000, 0.000076) 66 Ru ( 0.000000, 0.000000, -0.000391) 67 Ru ( 0.000000, 0.000000, 0.000266) 68 Ru ( 0.000000, 0.000000, 0.000394) 69 O ( 0.000000, 0.000000, 0.000096) 70 O ( 0.000000, 0.000000, 0.000157) 71 O ( 0.000000, 0.000000, -0.000102) 72 Ni ( 0.000000, 0.000000, -0.001690) 73 Ni ( 0.000000, 0.000000, 0.003766) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.581664 Potential: -545.562664 External: +0.000000 XC: -384.958771 Entropy (-ST): -0.431582 Local: +23.988710 -------------------------- Free energy: -521.382643 Extrapolated: -521.166852 Dipole-layer corrected work functions: 5.700117, 6.765974 eV Spin contamination: 0.012976 electrons Fermi level: -6.23305 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31654 0.28052 -6.31573 0.27979 0 341 -6.28207 0.24240 -6.28200 0.24231 0 342 -6.24576 0.18774 -6.24567 0.18759 0 343 -6.15988 0.06266 -6.15942 0.06219 1 340 -6.30318 0.26754 -6.30330 0.26766 1 341 -6.22982 0.16129 -6.22996 0.16153 1 342 -6.20941 0.12799 -6.20983 0.12865 1 343 -6.16792 0.07125 -6.16804 0.07138 No gap Forces in eV/Ang: 0 O 0.00080 0.00861 -0.36763 1 O 0.00005 -0.03878 0.44768 2 O -0.46762 0.01592 -0.68405 3 O 0.46740 0.01592 -0.68356 4 O 0.00250 0.00074 0.00671 5 O -0.00087 0.07606 0.47475 6 O 0.01301 0.00560 -0.05976 7 O -0.01388 0.00536 -0.06383 8 O -0.01191 -0.01115 -0.05215 9 O 0.00518 0.01026 -0.05022 10 O 0.02112 -0.01048 -0.02541 11 O -0.02396 -0.01207 -0.02078 12 O 0.00464 -0.02289 -0.02463 13 O -0.00266 0.00405 0.01105 14 O -0.00062 -0.03819 -0.34864 15 O 0.00094 0.02244 0.49002 16 O -0.46301 -0.01082 -0.68911 17 O 0.46314 -0.01099 -0.68905 18 O 0.00594 -0.00300 -0.02778 19 O -0.00180 -0.05871 0.58706 20 O 0.01730 -0.01661 -0.05885 21 O -0.01808 -0.01457 -0.06195 22 O 0.00535 0.03660 -0.03299 23 O -0.00307 -0.00933 0.00462 24 O 0.01159 -0.00560 -0.00511 25 O -0.01253 -0.00050 0.00162 26 O 0.01234 -0.01753 -0.02954 27 O -0.03058 0.00892 -0.00679 28 O 0.01922 -0.01462 -0.00997 29 O 0.00035 0.02220 -0.34268 30 O 0.00043 0.00381 0.51550 31 O -0.47005 -0.00636 -0.68866 32 O 0.47027 -0.00595 -0.68899 33 O 0.00284 -0.03684 0.00388 34 O -0.00301 -0.06872 0.54786 35 O -0.02642 0.01528 -0.02961 36 O 0.02506 0.01383 -0.03114 37 O -0.00288 0.00242 -0.03545 38 O 0.00359 0.00138 0.03095 39 O 0.02918 -0.00129 -0.01937 40 O -0.02524 -0.01237 -0.00919 41 O -0.00759 -0.00046 0.03668 42 O 0.02448 0.02021 -0.00991 43 O -0.00482 0.01562 -0.01008 44 O -0.00015 0.00614 1.36739 45 O 0.00012 0.01574 1.37038 46 O 0.00011 -0.02053 1.39127 47 Ru 0.00008 -0.00290 1.72310 48 Ru -0.00005 -0.04828 -2.33443 49 Ru 0.00005 0.02467 0.27260 50 Ru 0.00176 -0.00627 -0.29302 51 Ru 0.00192 0.00613 -0.00375 52 Ru 0.00512 -0.05082 -0.00560 53 Ru 0.00261 -0.02566 0.06714 54 Ru 0.00261 0.02975 -0.01736 55 Ru -0.00004 -0.01342 1.68929 56 Ru -0.00072 0.02134 -2.35029 57 Ru -0.00384 0.01603 0.20279 58 Ru 0.00065 0.02706 -0.30929 59 Ru 0.00486 -0.01726 0.00412 60 Ru 0.00629 -0.04685 -0.05147 61 Ru -0.02640 0.00674 0.12691 62 Ru -0.00020 0.02054 1.70311 63 Ru -0.00040 0.03733 -2.31730 64 Ru -0.00084 -0.06898 0.14460 65 Ru -0.00010 -0.00832 -0.35194 66 Ru -0.02055 -0.05254 -0.01896 67 Ru 0.00533 0.03794 -0.07563 68 Ru 0.01887 -0.05148 -0.14048 69 O -0.00006 0.00971 0.14074 70 O -0.01759 0.00793 -0.08511 71 O 0.01370 0.01203 -0.01178 72 Ni -0.01407 -0.00487 -0.01178 73 Ni 0.00487 -0.02395 -0.01133 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196270 0.006687 20.155316 ( 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 -0.000763 -0.003125 23.389275 ( 0.0000, 0.0000, 0.0000) 9 O 3.194449 -0.004035 22.600080 ( 0.0000, 0.0000, 0.0000) 10 O 1.233542 1.552497 21.435319 ( 0.0000, 0.0000, 0.0000) 11 O 5.159348 1.553236 21.433661 ( 0.0000, 0.0000, 0.0000) 12 O 0.001990 0.062755 25.862728 ( 0.0000, 0.0000, 0.0000) 13 O 4.425229 1.518950 24.661252 ( 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 3.195705 3.114971 20.164062 ( 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 -0.001672 3.090907 23.379826 ( 0.0000, 0.0000, 0.0000) 23 O 3.196825 3.077411 22.747790 ( 0.0000, 0.0000, 0.0000) 24 O 1.250816 4.649019 21.424377 ( 0.0000, 0.0000, 0.0000) 25 O 5.141820 4.647668 21.422329 ( 0.0000, 0.0000, 0.0000) 26 O -0.014066 2.993066 25.851328 ( 0.0000, 0.0000, 0.0000) 27 O 4.418191 4.708032 24.601446 ( 0.0000, 0.0000, 0.0000) 28 O 1.972345 4.710836 24.600087 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196487 6.198836 20.165114 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.011007 6.226485 23.312128 ( 0.0000, 0.0000, 0.0000) 38 O 3.195897 6.224881 22.665320 ( 0.0000, 0.0000, 0.0000) 39 O 1.243558 7.768671 21.406374 ( 0.0000, 0.0000, 0.0000) 40 O 5.145672 7.771583 21.401759 ( 0.0000, 0.0000, 0.0000) 41 O -0.010198 6.190012 25.714654 ( 0.0000, 0.0000, 0.0000) 42 O 4.398702 7.770609 24.716640 ( 0.0000, 0.0000, 0.0000) 43 O 1.984466 7.763992 24.712050 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002163 -0.006364 21.449998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195926 1.588096 21.417282 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191907 -0.018320 24.453332 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002708 1.531354 24.787229 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001138 3.107349 21.462570 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196343 4.666156 21.453138 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197367 3.174871 24.812490 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001619 6.213545 21.456942 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195137 7.730667 21.409560 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192524 6.229747 24.996301 ( 0.0000, 0.0000, 0.0000) 69 O 3.192735 6.153480 26.673628 ( 0.0000, 0.0000, 0.0000) 70 O 3.193437 3.071021 26.506639 ( 0.0000, 0.0000, 0.0000) 71 O 1.963367 1.519965 24.664263 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004960 7.711725 24.595120 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003214 4.689991 24.583671 ( 0.0000, 0.0000, 1.1000) 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 15:09:26 -3.97 +inf -521.217060 3 1 +0.0013 iter: 2 15:10:28 -3.58 -2.74 -521.972233 3 1 +0.0089 iter: 3 15:11:31 -3.71 -2.12 -521.169174 3 1 +0.0004 iter: 4 15:12:33 -4.46 -3.50 -521.168690 3 1 -0.0004 iter: 5 15:13:35 -5.09 -3.49 -521.167812 2 1 +0.0012 iter: 6 15:14:38 -5.38 -3.85 -521.167692 2 1 +0.0022 iter: 7 15:15:40 -5.97 -4.06 -521.167667 2 1 +0.0027 iter: 8 15:16:43 -6.21 -4.14 -521.167611 2 1 +0.0024 Converged after 8 iterations. Dipole moment: (-56.420660, -48.067694, -0.349861) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002578) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000049) 1 O ( 0.000000, 0.000000, -0.000023) 2 O ( 0.000000, 0.000000, -0.000032) 3 O ( 0.000000, 0.000000, -0.000032) 4 O ( 0.000000, 0.000000, 0.000022) 5 O ( 0.000000, 0.000000, 0.000068) 6 O ( 0.000000, 0.000000, -0.000013) 7 O ( 0.000000, 0.000000, -0.000012) 8 O ( 0.000000, 0.000000, -0.000283) 9 O ( 0.000000, 0.000000, -0.000066) 10 O ( 0.000000, 0.000000, -0.000011) 11 O ( 0.000000, 0.000000, -0.000012) 12 O ( 0.000000, 0.000000, 0.001476) 13 O ( 0.000000, 0.000000, -0.000120) 14 O ( 0.000000, 0.000000, -0.000056) 15 O ( 0.000000, 0.000000, -0.000023) 16 O ( 0.000000, 0.000000, -0.000031) 17 O ( 0.000000, 0.000000, -0.000032) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000058) 20 O ( 0.000000, 0.000000, -0.000010) 21 O ( 0.000000, 0.000000, -0.000009) 22 O ( 0.000000, 0.000000, -0.000253) 23 O ( 0.000000, 0.000000, -0.000081) 24 O ( 0.000000, 0.000000, -0.000016) 25 O ( 0.000000, 0.000000, -0.000019) 26 O ( 0.000000, 0.000000, 0.000942) 27 O ( 0.000000, 0.000000, 0.000096) 28 O ( 0.000000, 0.000000, 0.000095) 29 O ( 0.000000, 0.000000, -0.000056) 30 O ( 0.000000, 0.000000, -0.000016) 31 O ( 0.000000, 0.000000, -0.000036) 32 O ( 0.000000, 0.000000, -0.000036) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, 0.000027) 35 O ( 0.000000, 0.000000, -0.000006) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, 0.000066) 38 O ( 0.000000, 0.000000, -0.000102) 39 O ( 0.000000, 0.000000, -0.000019) 40 O ( 0.000000, 0.000000, -0.000023) 41 O ( 0.000000, 0.000000, -0.000401) 42 O ( 0.000000, 0.000000, -0.000175) 43 O ( 0.000000, 0.000000, -0.000175) 44 O ( 0.000000, 0.000000, 0.000016) 45 O ( 0.000000, 0.000000, 0.000044) 46 O ( 0.000000, 0.000000, 0.000015) 47 Ru ( 0.000000, 0.000000, -0.000483) 48 Ru ( 0.000000, 0.000000, 0.000052) 49 Ru ( 0.000000, 0.000000, -0.000171) 50 Ru ( 0.000000, 0.000000, 0.000430) 51 Ru ( 0.000000, 0.000000, -0.001094) 52 Ru ( 0.000000, 0.000000, 0.000185) 53 Ru ( 0.000000, 0.000000, -0.002803) 54 Ru ( 0.000000, 0.000000, 0.004199) 55 Ru ( 0.000000, 0.000000, -0.000526) 56 Ru ( 0.000000, 0.000000, 0.000153) 57 Ru ( 0.000000, 0.000000, -0.000104) 58 Ru ( 0.000000, 0.000000, 0.000141) 59 Ru ( 0.000000, 0.000000, -0.000905) 60 Ru ( 0.000000, 0.000000, -0.000538) 61 Ru ( 0.000000, 0.000000, 0.000659) 62 Ru ( 0.000000, 0.000000, -0.000501) 63 Ru ( 0.000000, 0.000000, -0.000079) 64 Ru ( 0.000000, 0.000000, -0.000073) 65 Ru ( 0.000000, 0.000000, 0.000083) 66 Ru ( 0.000000, 0.000000, -0.000440) 67 Ru ( 0.000000, 0.000000, 0.000307) 68 Ru ( 0.000000, 0.000000, 0.000455) 69 O ( 0.000000, 0.000000, 0.000112) 70 O ( 0.000000, 0.000000, 0.000217) 71 O ( 0.000000, 0.000000, -0.000120) 72 Ni ( 0.000000, 0.000000, -0.001850) 73 Ni ( 0.000000, 0.000000, 0.004132) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.570088 Potential: -544.602310 External: +0.000000 XC: -384.910932 Entropy (-ST): -0.431700 Local: +23.991393 -------------------------- Free energy: -521.383461 Extrapolated: -521.167611 Dipole-layer corrected work functions: 5.702756, 6.764205 eV Spin contamination: 0.013827 electrons Fermi level: -6.23348 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31776 0.28121 -6.31673 0.28030 0 341 -6.28219 0.24198 -6.28201 0.24175 0 342 -6.24704 0.18912 -6.24692 0.18893 0 343 -6.15974 0.06207 -6.15919 0.06152 1 340 -6.30280 0.26667 -6.30275 0.26661 1 341 -6.22933 0.15976 -6.22948 0.16001 1 342 -6.20968 0.12772 -6.21006 0.12833 1 343 -6.16884 0.07179 -6.16890 0.07186 No gap Forces in eV/Ang: 0 O 0.00074 0.00873 -0.36221 1 O 0.00010 -0.03862 0.45600 2 O -0.46515 0.01596 -0.69352 3 O 0.46496 0.01596 -0.69304 4 O 0.00178 -0.02941 0.02176 5 O -0.00109 0.07768 0.48345 6 O 0.01312 0.00509 -0.05831 7 O -0.01395 0.00503 -0.06227 8 O -0.01174 -0.01352 -0.01962 9 O 0.00713 0.02341 -0.10157 10 O 0.03690 0.00050 -0.01964 11 O -0.04982 -0.00102 -0.01895 12 O -0.00105 -0.04266 -0.01102 13 O -0.01758 0.02307 0.01107 14 O -0.00078 -0.03973 -0.34243 15 O 0.00097 0.02250 0.49662 16 O -0.46053 -0.01084 -0.69869 17 O 0.46065 -0.01100 -0.69863 18 O 0.00630 0.02175 -0.02017 19 O -0.00139 -0.06422 0.59129 20 O 0.01850 -0.01673 -0.05637 21 O -0.01944 -0.01479 -0.05923 22 O 0.00749 0.01579 -0.01064 23 O -0.00304 0.00262 -0.04942 24 O 0.02069 0.00827 -0.00606 25 O -0.01946 0.02708 -0.00113 26 O 0.01227 0.01089 -0.03465 27 O -0.05758 0.05500 0.00557 28 O 0.02391 0.01271 0.00364 29 O 0.00041 0.02224 -0.33547 30 O 0.00048 0.00405 0.52015 31 O -0.46758 -0.00648 -0.69835 32 O 0.46778 -0.00609 -0.69867 33 O 0.00201 0.01133 -0.01304 34 O -0.00251 -0.07048 0.55160 35 O -0.02368 0.01554 -0.03096 36 O 0.02225 0.01400 -0.03244 37 O -0.00889 0.01069 -0.04348 38 O 0.00328 0.00012 0.09767 39 O 0.04517 0.03903 -0.01258 40 O -0.03579 0.00751 -0.00321 41 O -0.00593 0.00780 0.07568 42 O 0.02603 0.02358 0.00465 43 O 0.02282 0.04244 0.00023 44 O -0.00015 0.00691 1.34458 45 O 0.00014 0.01533 1.34711 46 O 0.00010 -0.02075 1.36837 47 Ru 0.00007 -0.00274 1.73179 48 Ru -0.00009 -0.04909 -2.35076 49 Ru -0.00007 0.02462 0.26079 50 Ru 0.00162 -0.00612 -0.29588 51 Ru 0.00139 0.00431 0.00067 52 Ru 0.00605 -0.05016 -0.01786 53 Ru 0.01352 -0.00161 0.02674 54 Ru -0.00466 0.01025 0.00119 55 Ru -0.00004 -0.01383 1.69787 56 Ru -0.00074 0.02217 -2.36578 57 Ru -0.00400 0.01720 0.19810 58 Ru 0.00115 0.02697 -0.30727 59 Ru -0.00002 0.01318 -0.00544 60 Ru 0.00392 -0.03035 -0.01563 61 Ru -0.02304 0.00120 0.07390 62 Ru -0.00019 0.02091 1.71208 63 Ru -0.00040 0.03736 -2.33209 64 Ru -0.00097 -0.07047 0.13142 65 Ru 0.00034 -0.01016 -0.35433 66 Ru -0.00955 -0.04730 -0.02375 67 Ru 0.00199 0.03417 -0.02005 68 Ru 0.00985 -0.01153 -0.11007 69 O -0.00199 0.00280 0.15741 70 O -0.01108 -0.01252 -0.11061 71 O 0.04039 0.02106 -0.00907 72 Ni -0.01485 -0.00100 -0.01078 73 Ni 0.00494 -0.01680 -0.01204 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195925 0.007253 20.159228 ( 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 -0.002081 -0.007196 23.391739 ( 0.0000, 0.0000, 0.0000) 9 O 3.194598 -0.003022 22.584245 ( 0.0000, 0.0000, 0.0000) 10 O 1.241770 1.552702 21.432566 ( 0.0000, 0.0000, 0.0000) 11 O 5.149913 1.552769 21.431757 ( 0.0000, 0.0000, 0.0000) 12 O 0.002264 0.060754 25.861889 ( 0.0000, 0.0000, 0.0000) 13 O 4.417623 1.523907 24.660850 ( 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 3.195933 3.112609 20.160816 ( 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 -0.000892 3.093758 23.381608 ( 0.0000, 0.0000, 0.0000) 23 O 3.196864 3.079188 22.743900 ( 0.0000, 0.0000, 0.0000) 24 O 1.251047 4.648912 21.425206 ( 0.0000, 0.0000, 0.0000) 25 O 5.141248 4.649618 21.423046 ( 0.0000, 0.0000, 0.0000) 26 O -0.013772 2.994052 25.849327 ( 0.0000, 0.0000, 0.0000) 27 O 4.415322 4.714496 24.606566 ( 0.0000, 0.0000, 0.0000) 28 O 1.970478 4.713950 24.606319 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196903 6.200709 20.166076 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.013939 6.226036 23.313808 ( 0.0000, 0.0000, 0.0000) 38 O 3.196701 6.223149 22.673356 ( 0.0000, 0.0000, 0.0000) 39 O 1.248595 7.774194 21.404290 ( 0.0000, 0.0000, 0.0000) 40 O 5.142415 7.772529 21.401378 ( 0.0000, 0.0000, 0.0000) 41 O -0.009220 6.190641 25.717222 ( 0.0000, 0.0000, 0.0000) 42 O 4.401588 7.771000 24.718218 ( 0.0000, 0.0000, 0.0000) 43 O 1.987387 7.765066 24.714288 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001513 -0.008511 21.449310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196915 1.584257 21.421630 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187512 -0.025811 24.470682 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002085 1.535089 24.776026 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000544 3.097362 21.466565 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196476 4.653226 21.442906 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194338 3.176631 24.836449 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.006242 6.207263 21.456328 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195270 7.734188 21.389340 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196568 6.220165 24.972942 ( 0.0000, 0.0000, 0.0000) 69 O 3.192443 6.147222 26.696204 ( 0.0000, 0.0000, 0.0000) 70 O 3.196017 3.059477 26.487977 ( 0.0000, 0.0000, 0.0000) 71 O 1.974975 1.523587 24.662842 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.008244 7.712366 24.596280 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.000610 4.682721 24.586809 ( 0.0000, 0.0000, 1.1000) 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 15:18:59 -1.61 +inf -524.486536 4 1 -0.0017 iter: 2 15:20:01 -1.72 -1.85 -560.146982 3 1 -0.0029 iter: 3 15:21:04 -1.97 -1.35 -521.629491 4 1 +0.0021 iter: 4 15:22:06 -2.95 -2.29 -521.293874 3 1 +0.0024 iter: 5 15:23:09 -3.32 -2.59 -521.206072 3 1 +0.0027 iter: 6 15:24:11 -3.31 -2.62 -521.090474 2 1 +0.0026 iter: 7 15:25:13 -4.01 -2.90 -521.085873 2 1 +0.0025 iter: 8 15:26:16 -4.25 -2.97 -521.091905 2 1 +0.0026 iter: 9 15:27:18 -4.51 -2.86 -521.077524 3 1 +0.0025 iter: 10 15:28:20 -4.60 -3.10 -521.074827 2 1 +0.0027 iter: 11 15:29:23 -4.54 -3.15 -521.072386 2 1 +0.0026 iter: 12 15:30:25 -5.03 -3.20 -521.073206 2 1 +0.0027 iter: 13 15:31:27 -4.85 -3.14 -521.071181 2 1 +0.0029 iter: 14 15:32:30 -4.53 -3.22 -521.069379 2 1 +0.0027 iter: 15 15:33:32 -4.31 -3.29 -521.068874 2 1 +0.0026 iter: 16 15:34:34 -4.53 -3.33 -521.092434 3 1 +0.0033 iter: 17 15:35:37 -4.54 -2.86 -521.067763 3 1 +0.0030 iter: 18 15:36:39 -5.12 -3.48 -521.067184 2 1 +0.0034 iter: 19 15:37:41 -5.45 -3.64 -521.067024 2 1 +0.0029 iter: 20 15:38:44 -5.58 -3.73 -521.067375 2 1 +0.0030 iter: 21 15:39:46 -5.92 -3.62 -521.067075 2 1 +0.0031 iter: 22 15:40:48 -6.07 -3.70 -521.066898 2 1 +0.0037 iter: 23 15:41:51 -5.92 -3.91 -521.066913 2 1 +0.0035 iter: 24 15:42:53 -6.13 -3.94 -521.066979 2 1 +0.0044 iter: 25 15:43:55 -6.38 -3.91 -521.067376 2 1 +0.0031 iter: 26 15:44:58 -6.08 -3.66 -521.066944 2 1 +0.0040 iter: 27 15:46:00 -6.13 -4.11 -521.066960 2 1 +0.0021 Converged after 27 iterations. Dipole moment: (-56.219803, -47.203652, -0.362083) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001902) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000052) 1 O ( 0.000000, 0.000000, -0.000018) 2 O ( 0.000000, 0.000000, -0.000041) 3 O ( 0.000000, 0.000000, -0.000042) 4 O ( 0.000000, 0.000000, 0.000026) 5 O ( 0.000000, 0.000000, 0.000068) 6 O ( 0.000000, 0.000000, -0.000014) 7 O ( 0.000000, 0.000000, -0.000014) 8 O ( 0.000000, 0.000000, -0.000274) 9 O ( 0.000000, 0.000000, -0.000075) 10 O ( 0.000000, 0.000000, -0.000006) 11 O ( 0.000000, 0.000000, -0.000008) 12 O ( 0.000000, 0.000000, 0.001575) 13 O ( 0.000000, 0.000000, -0.000158) 14 O ( 0.000000, 0.000000, -0.000057) 15 O ( 0.000000, 0.000000, -0.000014) 16 O ( 0.000000, 0.000000, -0.000042) 17 O ( 0.000000, 0.000000, -0.000042) 18 O ( 0.000000, 0.000000, -0.000009) 19 O ( 0.000000, 0.000000, 0.000068) 20 O ( 0.000000, 0.000000, -0.000010) 21 O ( 0.000000, 0.000000, -0.000010) 22 O ( 0.000000, 0.000000, -0.000277) 23 O ( 0.000000, 0.000000, -0.000120) 24 O ( 0.000000, 0.000000, -0.000015) 25 O ( 0.000000, 0.000000, -0.000019) 26 O ( 0.000000, 0.000000, 0.000754) 27 O ( 0.000000, 0.000000, 0.000089) 28 O ( 0.000000, 0.000000, 0.000093) 29 O ( 0.000000, 0.000000, -0.000062) 30 O ( 0.000000, 0.000000, -0.000010) 31 O ( 0.000000, 0.000000, -0.000046) 32 O ( 0.000000, 0.000000, -0.000046) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000031) 35 O ( 0.000000, 0.000000, -0.000006) 36 O ( 0.000000, 0.000000, -0.000006) 37 O ( 0.000000, 0.000000, 0.000062) 38 O ( 0.000000, 0.000000, -0.000126) 39 O ( 0.000000, 0.000000, -0.000020) 40 O ( 0.000000, 0.000000, -0.000025) 41 O ( 0.000000, 0.000000, -0.000474) 42 O ( 0.000000, 0.000000, -0.000233) 43 O ( 0.000000, 0.000000, -0.000242) 44 O ( 0.000000, 0.000000, 0.000064) 45 O ( 0.000000, 0.000000, 0.000085) 46 O ( 0.000000, 0.000000, 0.000052) 47 Ru ( 0.000000, 0.000000, -0.000620) 48 Ru ( 0.000000, 0.000000, 0.000287) 49 Ru ( 0.000000, 0.000000, -0.000219) 50 Ru ( 0.000000, 0.000000, 0.000448) 51 Ru ( 0.000000, 0.000000, -0.001032) 52 Ru ( 0.000000, 0.000000, 0.000157) 53 Ru ( 0.000000, 0.000000, -0.003678) 54 Ru ( 0.000000, 0.000000, 0.003834) 55 Ru ( 0.000000, 0.000000, -0.000642) 56 Ru ( 0.000000, 0.000000, 0.000223) 57 Ru ( 0.000000, 0.000000, -0.000132) 58 Ru ( 0.000000, 0.000000, 0.000187) 59 Ru ( 0.000000, 0.000000, -0.000916) 60 Ru ( 0.000000, 0.000000, -0.000699) 61 Ru ( 0.000000, 0.000000, 0.000809) 62 Ru ( 0.000000, 0.000000, -0.000632) 63 Ru ( 0.000000, 0.000000, 0.000118) 64 Ru ( 0.000000, 0.000000, -0.000072) 65 Ru ( 0.000000, 0.000000, 0.000104) 66 Ru ( 0.000000, 0.000000, -0.000573) 67 Ru ( 0.000000, 0.000000, 0.000375) 68 Ru ( 0.000000, 0.000000, 0.000678) 69 O ( 0.000000, 0.000000, 0.000232) 70 O ( 0.000000, 0.000000, 0.000295) 71 O ( 0.000000, 0.000000, -0.000162) 72 Ni ( 0.000000, 0.000000, -0.001743) 73 Ni ( 0.000000, 0.000000, 0.004579) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +382.792825 Potential: -543.102623 External: +0.000000 XC: -384.547512 Entropy (-ST): -0.430238 Local: +24.005468 -------------------------- Free energy: -521.282079 Extrapolated: -521.066960 Dipole-layer corrected work functions: 5.701412, 6.799942 eV Spin contamination: 0.015936 electrons Fermi level: -6.25068 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.33126 0.27788 -6.33021 0.27690 0 341 -6.29972 0.24243 -6.29948 0.24211 0 342 -6.27220 0.20200 -6.27214 0.20190 0 343 -6.17619 0.06132 -6.17564 0.06077 1 340 -6.32140 0.26815 -6.32125 0.26800 1 341 -6.24554 0.15812 -6.24573 0.15844 1 342 -6.22461 0.12418 -6.22499 0.12478 1 343 -6.18741 0.07335 -6.18750 0.07345 No gap Forces in eV/Ang: 0 O 0.00053 0.00750 -0.36544 1 O 0.00050 -0.03631 0.44451 2 O -0.46247 0.01617 -0.69175 3 O 0.46261 0.01627 -0.69136 4 O 0.00978 -0.03454 -0.20880 5 O -0.00078 0.07404 0.47617 6 O 0.01626 -0.00059 -0.05699 7 O -0.01748 -0.00070 -0.06057 8 O 0.00828 0.07202 -0.08915 9 O 0.00510 -0.07173 0.55362 10 O -0.14057 -0.08744 -0.01603 11 O 0.17903 -0.08138 -0.02765 12 O 0.00837 0.10970 -0.14441 13 O 0.14845 -0.06372 0.06467 14 O -0.00163 -0.04595 -0.34501 15 O 0.00107 0.02539 0.49540 16 O -0.45783 -0.01052 -0.69736 17 O 0.45822 -0.01044 -0.69743 18 O 0.01186 -0.02200 -0.00477 19 O 0.00079 -0.08878 0.61324 20 O 0.01418 -0.01057 -0.05349 21 O -0.01501 -0.01093 -0.05616 22 O 0.00808 -0.06309 -0.04533 23 O -0.00853 -0.00338 -0.02712 24 O -0.03404 -0.08844 -0.02663 25 O 0.02565 -0.12967 -0.02586 26 O 0.01861 0.02051 -0.04600 27 O 0.08662 -0.28141 -0.04952 28 O 0.00655 -0.26634 -0.03799 29 O 0.00070 0.01903 -0.33580 30 O -0.00000 0.00980 0.49377 31 O -0.46619 -0.00830 -0.69708 32 O 0.46590 -0.00805 -0.69755 33 O -0.00340 -0.10799 -0.15654 34 O -0.01191 -0.07834 0.56776 35 O -0.03240 0.01542 -0.02467 36 O 0.03121 0.01525 -0.02733 37 O 0.01904 -0.02773 -0.03271 38 O -0.00325 0.00735 -0.18240 39 O -0.09350 -0.09268 -0.03415 40 O 0.03595 -0.05265 -0.04312 41 O -0.00853 -0.04768 0.02873 42 O -0.05186 -0.03588 -0.00724 43 O -0.05380 -0.01381 -0.00801 44 O -0.00019 0.00238 1.35590 45 O 0.00010 0.01618 1.35386 46 O 0.00052 -0.01832 1.37398 47 Ru -0.00001 -0.00190 1.72921 48 Ru -0.00023 -0.04488 -2.34100 49 Ru -0.00227 0.02964 0.25159 50 Ru 0.00078 0.01352 -0.29326 51 Ru -0.01392 0.05089 0.03471 52 Ru -0.01504 0.10613 -0.07483 53 Ru 0.18425 0.13489 -0.62815 54 Ru -0.02828 -0.16199 0.21126 55 Ru -0.00029 -0.01523 1.69370 56 Ru -0.00104 0.01329 -2.34742 57 Ru -0.00436 0.00870 0.14787 58 Ru 0.00447 0.02476 -0.29900 59 Ru -0.04282 0.32397 -0.09847 60 Ru -0.01190 0.30229 0.27369 61 Ru 0.02784 0.07588 -1.79985 62 Ru -0.00005 0.02123 1.70858 63 Ru -0.00022 0.03910 -2.30992 64 Ru 0.00022 -0.07205 0.11573 65 Ru 0.00255 -0.00544 -0.35281 66 Ru 0.10793 0.16402 0.02258 67 Ru -0.00343 -0.06846 0.50302 68 Ru -0.05632 0.31120 1.66619 69 O 0.00801 0.06353 -1.51325 70 O -0.00912 -0.08901 1.65277 71 O -0.28635 -0.01485 0.06351 72 Ni 0.05186 0.01592 0.01522 73 Ni -0.05382 0.18789 -0.00417 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196300 0.006362 20.155725 ( 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 -0.001043 -0.003190 23.388740 ( 0.0000, 0.0000, 0.0000) 9 O 3.194522 -0.003286 22.598030 ( 0.0000, 0.0000, 0.0000) 10 O 1.234308 1.552602 21.434506 ( 0.0000, 0.0000, 0.0000) 11 O 5.158490 1.553148 21.433146 ( 0.0000, 0.0000, 0.0000) 12 O 0.002347 0.062343 25.862415 ( 0.0000, 0.0000, 0.0000) 13 O 4.424713 1.519997 24.661523 ( 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 3.114721 20.163463 ( 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 -0.001611 3.091117 23.379497 ( 0.0000, 0.0000, 0.0000) 23 O 3.196837 3.076922 22.747160 ( 0.0000, 0.0000, 0.0000) 24 O 1.250998 4.648815 21.424542 ( 0.0000, 0.0000, 0.0000) 25 O 5.141622 4.647846 21.422588 ( 0.0000, 0.0000, 0.0000) 26 O -0.013903 2.993126 25.851152 ( 0.0000, 0.0000, 0.0000) 27 O 4.417597 4.708506 24.602066 ( 0.0000, 0.0000, 0.0000) 28 O 1.972200 4.710864 24.600671 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196559 6.198373 20.165529 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010874 6.226555 23.311942 ( 0.0000, 0.0000, 0.0000) 38 O 3.195894 6.224660 22.666895 ( 0.0000, 0.0000, 0.0000) 39 O 1.244201 7.768995 21.405866 ( 0.0000, 0.0000, 0.0000) 40 O 5.145266 7.771215 21.401575 ( 0.0000, 0.0000, 0.0000) 41 O -0.010158 6.189913 25.714955 ( 0.0000, 0.0000, 0.0000) 42 O 4.399185 7.770990 24.716095 ( 0.0000, 0.0000, 0.0000) 43 O 1.984726 7.764548 24.711635 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002068 -0.006532 21.449902 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196052 1.587627 21.417343 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191627 -0.018684 24.454347 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002714 1.531592 24.786731 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000997 3.106477 21.462895 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196360 4.664731 21.452596 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196941 3.175316 24.814496 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002035 6.212713 21.456556 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195164 7.730769 21.407960 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192857 6.229086 24.994853 ( 0.0000, 0.0000, 0.0000) 69 O 3.192650 6.153424 26.676033 ( 0.0000, 0.0000, 0.0000) 70 O 3.193538 3.070907 26.506087 ( 0.0000, 0.0000, 0.0000) 71 O 1.964302 1.520605 24.663933 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005333 7.711662 24.594929 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.002988 4.689301 24.583887 ( 0.0000, 0.0000, 1.1000) 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 15:48:16 -1.68 +inf -522.593808 3 1 +0.0031 iter: 2 15:49:19 -2.00 -2.01 -540.069201 3 1 +0.0007 iter: 3 15:50:22 -2.27 -1.47 -521.705160 4 1 +0.0047 iter: 4 15:51:24 -3.25 -2.26 -521.316538 2 1 +0.0051 iter: 5 15:52:27 -3.62 -2.65 -521.248126 3 1 +0.0055 iter: 6 15:53:29 -3.64 -2.73 -521.187946 3 1 +0.0058 iter: 7 15:54:31 -3.99 -2.97 -521.188643 3 1 +0.0061 iter: 8 15:55:33 -4.37 -2.95 -521.185135 2 1 +0.0068 iter: 9 15:56:36 -4.92 -2.94 -521.178380 2 1 +0.0061 iter: 10 15:57:38 -4.85 -3.09 -521.174721 2 1 +0.0055 iter: 11 15:58:41 -4.63 -3.16 -521.173241 3 1 +0.0058 iter: 12 15:59:43 -5.33 -3.16 -521.173608 2 1 +0.0071 iter: 13 16:00:46 -4.84 -3.14 -521.172628 3 1 +0.0056 iter: 14 16:01:48 -4.35 -3.16 -521.171359 2 1 +0.0048 iter: 15 16:02:50 -4.35 -3.24 -521.169265 3 1 +0.0047 iter: 16 16:03:52 -4.75 -3.41 -521.167904 2 1 +0.0060 iter: 17 16:04:55 -5.62 -3.64 -521.167993 2 1 +0.0020 iter: 18 16:05:57 -5.54 -3.62 -521.167906 2 1 +0.0025 iter: 19 16:06:59 -5.85 -3.59 -521.167620 2 1 +0.0024 iter: 20 16:08:01 -6.17 -3.73 -521.167531 2 1 +0.0026 iter: 21 16:09:04 -6.39 -3.82 -521.167579 2 1 +0.0031 iter: 22 16:10:06 -7.07 -3.88 -521.167562 2 1 +0.0026 iter: 23 16:11:08 -6.97 -3.86 -521.167645 2 1 +0.0033 iter: 24 16:12:10 -6.97 -3.87 -521.167629 2 1 +0.0030 iter: 25 16:13:13 -6.84 -3.98 -521.167663 2 1 +0.0034 iter: 26 16:14:15 -6.48 -4.05 -521.167718 2 1 +0.0023 Converged after 26 iterations. Dipole moment: (-56.435246, -48.044755, -0.351825) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001970) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000090) 1 O ( 0.000000, 0.000000, -0.000039) 2 O ( 0.000000, 0.000000, -0.000085) 3 O ( 0.000000, 0.000000, -0.000085) 4 O ( 0.000000, 0.000000, 0.000039) 5 O ( 0.000000, 0.000000, 0.000106) 6 O ( 0.000000, 0.000000, -0.000019) 7 O ( 0.000000, 0.000000, -0.000018) 8 O ( 0.000000, 0.000000, -0.000358) 9 O ( 0.000000, 0.000000, -0.000129) 10 O ( 0.000000, 0.000000, -0.000010) 11 O ( 0.000000, 0.000000, -0.000011) 12 O ( 0.000000, 0.000000, 0.002206) 13 O ( 0.000000, 0.000000, -0.000225) 14 O ( 0.000000, 0.000000, -0.000102) 15 O ( 0.000000, 0.000000, -0.000032) 16 O ( 0.000000, 0.000000, -0.000085) 17 O ( 0.000000, 0.000000, -0.000085) 18 O ( 0.000000, 0.000000, -0.000009) 19 O ( 0.000000, 0.000000, 0.000101) 20 O ( 0.000000, 0.000000, -0.000015) 21 O ( 0.000000, 0.000000, -0.000014) 22 O ( 0.000000, 0.000000, -0.000389) 23 O ( 0.000000, 0.000000, -0.000210) 24 O ( 0.000000, 0.000000, -0.000020) 25 O ( 0.000000, 0.000000, -0.000025) 26 O ( 0.000000, 0.000000, 0.000895) 27 O ( 0.000000, 0.000000, 0.000154) 28 O ( 0.000000, 0.000000, 0.000152) 29 O ( 0.000000, 0.000000, -0.000106) 30 O ( 0.000000, 0.000000, -0.000029) 31 O ( 0.000000, 0.000000, -0.000091) 32 O ( 0.000000, 0.000000, -0.000091) 33 O ( 0.000000, 0.000000, 0.000009) 34 O ( 0.000000, 0.000000, 0.000059) 35 O ( 0.000000, 0.000000, -0.000009) 36 O ( 0.000000, 0.000000, -0.000008) 37 O ( 0.000000, 0.000000, 0.000097) 38 O ( 0.000000, 0.000000, -0.000168) 39 O ( 0.000000, 0.000000, -0.000024) 40 O ( 0.000000, 0.000000, -0.000030) 41 O ( 0.000000, 0.000000, -0.000543) 42 O ( 0.000000, 0.000000, -0.000285) 43 O ( 0.000000, 0.000000, -0.000286) 44 O ( 0.000000, 0.000000, 0.000072) 45 O ( 0.000000, 0.000000, 0.000094) 46 O ( 0.000000, 0.000000, 0.000088) 47 Ru ( 0.000000, 0.000000, -0.001190) 48 Ru ( 0.000000, 0.000000, 0.000123) 49 Ru ( 0.000000, 0.000000, -0.000295) 50 Ru ( 0.000000, 0.000000, 0.000594) 51 Ru ( 0.000000, 0.000000, -0.001227) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, -0.004830) 54 Ru ( 0.000000, 0.000000, 0.005045) 55 Ru ( 0.000000, 0.000000, -0.001233) 56 Ru ( 0.000000, 0.000000, 0.000365) 57 Ru ( 0.000000, 0.000000, -0.000195) 58 Ru ( 0.000000, 0.000000, 0.000320) 59 Ru ( 0.000000, 0.000000, -0.001107) 60 Ru ( 0.000000, 0.000000, -0.001040) 61 Ru ( 0.000000, 0.000000, 0.001521) 62 Ru ( 0.000000, 0.000000, -0.001272) 63 Ru ( 0.000000, 0.000000, 0.000289) 64 Ru ( 0.000000, 0.000000, -0.000158) 65 Ru ( 0.000000, 0.000000, 0.000158) 66 Ru ( 0.000000, 0.000000, -0.000919) 67 Ru ( 0.000000, 0.000000, 0.000623) 68 Ru ( 0.000000, 0.000000, 0.000743) 69 O ( 0.000000, 0.000000, 0.000166) 70 O ( 0.000000, 0.000000, 0.000679) 71 O ( 0.000000, 0.000000, -0.000223) 72 Ni ( 0.000000, 0.000000, -0.002976) 73 Ni ( 0.000000, 0.000000, 0.007210) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.540193 Potential: -544.620382 External: +0.000000 XC: -384.860993 Entropy (-ST): -0.431675 Local: +23.989302 -------------------------- Free energy: -521.383555 Extrapolated: -521.167718 Dipole-layer corrected work functions: 5.701702, 6.769109 eV Spin contamination: 0.023812 electrons Fermi level: -6.23541 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31944 0.28100 -6.31776 0.27950 0 341 -6.28424 0.24216 -6.28395 0.24176 0 342 -6.24958 0.19014 -6.24947 0.18995 0 343 -6.16200 0.06241 -6.16127 0.06167 1 340 -6.30515 0.26712 -6.30503 0.26700 1 341 -6.23121 0.15968 -6.23162 0.16036 1 342 -6.21129 0.12724 -6.21189 0.12818 1 343 -6.17082 0.07185 -6.17097 0.07202 No gap Forces in eV/Ang: 0 O 0.00065 0.00901 -0.36422 1 O 0.00010 -0.03794 0.44979 2 O -0.46423 0.01599 -0.69222 3 O 0.46408 0.01600 -0.69177 4 O 0.00338 -0.00667 -0.02735 5 O -0.00130 0.07750 0.47766 6 O 0.01327 0.00421 -0.05967 7 O -0.01403 0.00418 -0.06373 8 O -0.00572 0.00449 -0.02247 9 O 0.01000 -0.01489 0.03503 10 O 0.00195 -0.01841 -0.00997 11 O -0.00227 -0.01467 -0.01724 12 O 0.00046 -0.01506 -0.02771 13 O 0.00974 -0.01901 0.01397 14 O -0.00083 -0.03935 -0.34527 15 O 0.00089 0.02214 0.49392 16 O -0.45945 -0.01072 -0.69734 17 O 0.45959 -0.01087 -0.69729 18 O 0.00666 -0.00169 -0.01274 19 O -0.00171 -0.06424 0.59427 20 O 0.01752 -0.01591 -0.05834 21 O -0.01832 -0.01405 -0.06114 22 O 0.00519 0.00895 -0.01319 23 O -0.00422 0.00810 0.00350 24 O 0.01053 -0.00497 -0.01083 25 O -0.00981 -0.01305 -0.00676 26 O 0.01204 0.00308 -0.02783 27 O -0.01433 -0.01046 -0.01469 28 O 0.01904 -0.02137 -0.01500 29 O 0.00038 0.02140 -0.33816 30 O 0.00034 0.00430 0.51651 31 O -0.46652 -0.00665 -0.69719 32 O 0.46669 -0.00628 -0.69753 33 O 0.00030 -0.02186 -0.02385 34 O -0.00370 -0.07137 0.54986 35 O -0.02577 0.01489 -0.03063 36 O 0.02454 0.01326 -0.03231 37 O -0.00158 -0.00408 -0.04123 38 O 0.00019 0.00623 -0.01637 39 O 0.00890 -0.00683 -0.01143 40 O -0.01535 -0.00517 -0.00903 41 O -0.00678 0.00048 0.05246 42 O 0.00116 0.00334 0.00998 43 O 0.00416 0.00520 0.00645 44 O -0.00015 0.00635 1.35004 45 O 0.00012 0.01552 1.35226 46 O 0.00013 -0.02022 1.37365 47 Ru 0.00007 -0.00261 1.72801 48 Ru -0.00008 -0.04842 -2.34612 49 Ru 0.00006 0.02499 0.26713 50 Ru 0.00145 -0.00421 -0.29253 51 Ru 0.00005 -0.00236 -0.00523 52 Ru 0.00524 -0.04484 -0.01481 53 Ru 0.01914 -0.00581 -0.01209 54 Ru -0.00052 0.00679 -0.01013 55 Ru -0.00005 -0.01389 1.69395 56 Ru -0.00073 0.02106 -2.36058 57 Ru -0.00370 0.01686 0.19705 58 Ru 0.00123 0.02796 -0.30757 59 Ru 0.00039 0.02110 -0.00703 60 Ru 0.00411 -0.01895 -0.01178 61 Ru -0.02152 -0.00768 -0.00703 62 Ru -0.00014 0.02063 1.70848 63 Ru -0.00037 0.03745 -2.32685 64 Ru -0.00095 -0.07139 0.14214 65 Ru 0.00017 -0.00690 -0.35338 66 Ru -0.00823 -0.03504 -0.01571 67 Ru 0.00323 0.02736 -0.01941 68 Ru 0.01284 -0.01374 0.05037 69 O 0.00169 0.01724 -0.09491 70 O -0.01820 0.01332 0.06291 71 O -0.01894 -0.00271 -0.00086 72 Ni -0.00707 0.00487 -0.00901 73 Ni 0.00016 0.00040 -0.01379 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196338 0.006208 20.155441 ( 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 -0.001060 -0.002931 23.388906 ( 0.0000, 0.0000, 0.0000) 9 O 3.194630 -0.003323 22.598564 ( 0.0000, 0.0000, 0.0000) 10 O 1.234197 1.552529 21.434582 ( 0.0000, 0.0000, 0.0000) 11 O 5.158615 1.553111 21.433148 ( 0.0000, 0.0000, 0.0000) 12 O 0.002424 0.062101 25.862408 ( 0.0000, 0.0000, 0.0000) 13 O 4.424851 1.519899 24.661630 ( 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 3.195873 3.114637 20.163535 ( 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 -0.001614 3.090925 23.379614 ( 0.0000, 0.0000, 0.0000) 23 O 3.196819 3.076905 22.747172 ( 0.0000, 0.0000, 0.0000) 24 O 1.251088 4.648814 21.424478 ( 0.0000, 0.0000, 0.0000) 25 O 5.141573 4.647749 21.422557 ( 0.0000, 0.0000, 0.0000) 26 O -0.013836 2.993322 25.851244 ( 0.0000, 0.0000, 0.0000) 27 O 4.417596 4.708389 24.602049 ( 0.0000, 0.0000, 0.0000) 28 O 1.972212 4.710852 24.600608 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196545 6.198340 20.165488 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010751 6.226521 23.311564 ( 0.0000, 0.0000, 0.0000) 38 O 3.195836 6.224678 22.666611 ( 0.0000, 0.0000, 0.0000) 39 O 1.244122 7.768872 21.405847 ( 0.0000, 0.0000, 0.0000) 40 O 5.145283 7.771141 21.401539 ( 0.0000, 0.0000, 0.0000) 41 O -0.010205 6.189894 25.715261 ( 0.0000, 0.0000, 0.0000) 42 O 4.399037 7.770951 24.716121 ( 0.0000, 0.0000, 0.0000) 43 O 1.984846 7.764553 24.711613 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002064 -0.006611 21.449840 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196078 1.587366 21.417232 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191762 -0.018515 24.453832 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002737 1.531514 24.786634 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001008 3.106573 21.462808 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196362 4.664674 21.452750 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196879 3.175155 24.814457 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002017 6.212600 21.456424 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195159 7.730792 21.408111 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192867 6.229218 24.995452 ( 0.0000, 0.0000, 0.0000) 69 O 3.192659 6.153661 26.674998 ( 0.0000, 0.0000, 0.0000) 70 O 3.193464 3.071311 26.506880 ( 0.0000, 0.0000, 0.0000) 71 O 1.964068 1.520468 24.663878 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005327 7.711673 24.594726 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003017 4.689476 24.583736 ( 0.0000, 0.0000, 1.1000) 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 16:16:30 -3.24 +inf -523.682801 4 1 -0.0003 iter: 2 16:17:33 -2.00 -1.91 -557.400680 3 1 -0.0040 iter: 3 16:18:35 -2.20 -1.37 -521.522711 4 1 +0.0047 iter: 4 16:19:38 -3.32 -2.33 -521.208096 3 1 +0.0040 iter: 5 16:20:41 -4.00 -2.85 -521.188723 3 1 +0.0046 iter: 6 16:21:43 -4.20 -3.04 -521.174535 3 1 +0.0067 iter: 7 16:22:45 -4.27 -3.30 -521.176139 3 1 +0.0082 iter: 8 16:23:48 -4.90 -3.21 -521.171950 2 1 +0.0089 iter: 9 16:24:50 -5.16 -3.32 -521.168914 2 1 +0.0096 iter: 10 16:25:52 -5.36 -3.72 -521.168511 2 1 +0.0113 iter: 11 16:26:55 -5.71 -3.80 -521.168461 2 1 +0.0056 iter: 12 16:27:57 -6.48 -3.87 -521.168455 2 1 +0.0043 iter: 13 16:29:00 -6.38 -3.82 -521.168396 2 1 +0.0034 iter: 14 16:30:02 -6.20 -3.97 -521.168389 2 1 +0.0031 iter: 15 16:31:04 -6.27 -4.02 -521.168354 2 1 +0.0034 Converged after 15 iterations. Dipole moment: (-56.444587, -48.044014, -0.353817) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003438) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000080) 1 O ( 0.000000, 0.000000, -0.000051) 2 O ( 0.000000, 0.000000, -0.000068) 3 O ( 0.000000, 0.000000, -0.000069) 4 O ( 0.000000, 0.000000, 0.000033) 5 O ( 0.000000, 0.000000, 0.000109) 6 O ( 0.000000, 0.000000, -0.000023) 7 O ( 0.000000, 0.000000, -0.000021) 8 O ( 0.000000, 0.000000, -0.000408) 9 O ( 0.000000, 0.000000, -0.000141) 10 O ( 0.000000, 0.000000, -0.000010) 11 O ( 0.000000, 0.000000, -0.000012) 12 O ( 0.000000, 0.000000, 0.002450) 13 O ( 0.000000, 0.000000, -0.000245) 14 O ( 0.000000, 0.000000, -0.000093) 15 O ( 0.000000, 0.000000, -0.000039) 16 O ( 0.000000, 0.000000, -0.000067) 17 O ( 0.000000, 0.000000, -0.000067) 18 O ( 0.000000, 0.000000, -0.000018) 19 O ( 0.000000, 0.000000, 0.000101) 20 O ( 0.000000, 0.000000, -0.000017) 21 O ( 0.000000, 0.000000, -0.000016) 22 O ( 0.000000, 0.000000, -0.000434) 23 O ( 0.000000, 0.000000, -0.000174) 24 O ( 0.000000, 0.000000, -0.000032) 25 O ( 0.000000, 0.000000, -0.000037) 26 O ( 0.000000, 0.000000, 0.000844) 27 O ( 0.000000, 0.000000, 0.000222) 28 O ( 0.000000, 0.000000, 0.000219) 29 O ( 0.000000, 0.000000, -0.000099) 30 O ( 0.000000, 0.000000, -0.000039) 31 O ( 0.000000, 0.000000, -0.000078) 32 O ( 0.000000, 0.000000, -0.000078) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, 0.000063) 35 O ( 0.000000, 0.000000, -0.000009) 36 O ( 0.000000, 0.000000, -0.000009) 37 O ( 0.000000, 0.000000, 0.000238) 38 O ( 0.000000, 0.000000, -0.000182) 39 O ( 0.000000, 0.000000, -0.000027) 40 O ( 0.000000, 0.000000, -0.000034) 41 O ( 0.000000, 0.000000, -0.000533) 42 O ( 0.000000, 0.000000, -0.000322) 43 O ( 0.000000, 0.000000, -0.000321) 44 O ( 0.000000, 0.000000, 0.000043) 45 O ( 0.000000, 0.000000, 0.000006) 46 O ( 0.000000, 0.000000, 0.000074) 47 Ru ( 0.000000, 0.000000, -0.001028) 48 Ru ( 0.000000, 0.000000, -0.000251) 49 Ru ( 0.000000, 0.000000, -0.000347) 50 Ru ( 0.000000, 0.000000, 0.000705) 51 Ru ( 0.000000, 0.000000, -0.001499) 52 Ru ( 0.000000, 0.000000, 0.000139) 53 Ru ( 0.000000, 0.000000, -0.005450) 54 Ru ( 0.000000, 0.000000, 0.004992) 55 Ru ( 0.000000, 0.000000, -0.000998) 56 Ru ( 0.000000, 0.000000, 0.000078) 57 Ru ( 0.000000, 0.000000, -0.000193) 58 Ru ( 0.000000, 0.000000, 0.000359) 59 Ru ( 0.000000, 0.000000, -0.001424) 60 Ru ( 0.000000, 0.000000, -0.001251) 61 Ru ( 0.000000, 0.000000, 0.001453) 62 Ru ( 0.000000, 0.000000, -0.001080) 63 Ru ( 0.000000, 0.000000, 0.000389) 64 Ru ( 0.000000, 0.000000, -0.000153) 65 Ru ( 0.000000, 0.000000, 0.000133) 66 Ru ( 0.000000, 0.000000, -0.001147) 67 Ru ( 0.000000, 0.000000, 0.000786) 68 Ru ( 0.000000, 0.000000, 0.000965) 69 O ( 0.000000, 0.000000, 0.000231) 70 O ( 0.000000, 0.000000, 0.000516) 71 O ( 0.000000, 0.000000, -0.000243) 72 Ni ( 0.000000, 0.000000, -0.002858) 73 Ni ( 0.000000, 0.000000, 0.009735) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.319504 Potential: -545.351499 External: +0.000000 XC: -384.913515 Entropy (-ST): -0.430991 Local: +23.992652 -------------------------- Free energy: -521.383850 Extrapolated: -521.168354 Dipole-layer corrected work functions: 5.699651, 6.773103 eV Spin contamination: 0.025816 electrons Fermi level: -6.23638 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31959 0.28027 -6.31763 0.27850 0 341 -6.28576 0.24287 -6.28533 0.24231 0 342 -6.24966 0.18868 -6.24948 0.18838 0 343 -6.16323 0.06267 -6.16248 0.06191 1 340 -6.30740 0.26847 -6.30736 0.26843 1 341 -6.23366 0.16215 -6.23400 0.16271 1 342 -6.21230 0.12729 -6.21299 0.12839 1 343 -6.17121 0.07120 -6.17142 0.07143 No gap Forces in eV/Ang: 0 O 0.00070 0.00817 -0.35707 1 O 0.00008 -0.03845 0.45009 2 O -0.46376 0.01586 -0.69016 3 O 0.46362 0.01586 -0.68972 4 O 0.00302 -0.00711 -0.01963 5 O -0.00094 0.07569 0.48206 6 O 0.01335 0.00439 -0.05630 7 O -0.01428 0.00430 -0.05991 8 O -0.00717 0.00138 -0.01718 9 O 0.00974 -0.01303 0.02616 10 O 0.00764 -0.02122 -0.01294 11 O -0.01005 -0.01696 -0.01981 12 O 0.00049 -0.01530 -0.04819 13 O -0.00175 -0.01263 0.01362 14 O -0.00076 -0.03911 -0.33851 15 O 0.00085 0.02273 0.49427 16 O -0.45908 -0.01068 -0.69490 17 O 0.45922 -0.01082 -0.69486 18 O 0.00671 -0.00026 -0.01921 19 O -0.00129 -0.06291 0.59631 20 O 0.01746 -0.01576 -0.05447 21 O -0.01822 -0.01428 -0.05731 22 O 0.00602 0.00938 -0.00916 23 O -0.00443 0.01593 -0.00916 24 O 0.00818 -0.01035 -0.01245 25 O -0.00768 -0.01326 -0.00770 26 O 0.01324 0.00164 -0.04901 27 O -0.01208 -0.00167 -0.00464 28 O 0.01212 -0.01860 -0.00539 29 O 0.00034 0.02150 -0.33249 30 O 0.00036 0.00467 0.51567 31 O -0.46597 -0.00654 -0.69473 32 O 0.46613 -0.00618 -0.69509 33 O 0.00124 -0.01966 -0.02764 34 O -0.00422 -0.07131 0.55197 35 O -0.02545 0.01459 -0.02726 36 O 0.02422 0.01341 -0.02895 37 O -0.00364 -0.00134 -0.02487 38 O 0.00172 0.00344 -0.01881 39 O 0.01109 0.00522 -0.01626 40 O -0.01667 -0.00081 -0.01254 41 O -0.00685 -0.00492 0.04911 42 O 0.01723 0.00151 0.00406 43 O -0.00578 0.00749 0.00107 44 O -0.00015 0.00583 1.36422 45 O 0.00012 0.01617 1.36648 46 O 0.00014 -0.02032 1.38755 47 Ru 0.00008 -0.00262 1.71950 48 Ru -0.00007 -0.04789 -2.32570 49 Ru -0.00004 0.02554 0.27759 50 Ru 0.00156 -0.00470 -0.27993 51 Ru -0.00155 0.00625 -0.00327 52 Ru 0.00300 -0.02504 -0.01870 53 Ru 0.02310 0.00283 -0.01846 54 Ru 0.00000 0.00264 0.03396 55 Ru -0.00005 -0.01364 1.68575 56 Ru -0.00071 0.01959 -2.34104 57 Ru -0.00366 0.01599 0.20607 58 Ru 0.00128 0.02535 -0.29505 59 Ru -0.00220 0.02935 -0.01149 60 Ru 0.00336 0.00820 -0.00108 61 Ru -0.01764 0.00629 0.00153 62 Ru -0.00015 0.02031 1.69977 63 Ru -0.00034 0.03825 -2.30719 64 Ru -0.00073 -0.07271 0.15164 65 Ru 0.00024 -0.00584 -0.34035 66 Ru -0.00040 -0.02185 -0.00736 67 Ru 0.00356 0.00490 0.01175 68 Ru 0.00626 -0.00174 0.07062 69 O 0.00105 0.01084 -0.06279 70 O -0.01658 0.00704 0.03324 71 O -0.00285 0.00435 -0.00407 72 Ni -0.00420 -0.00845 -0.00011 73 Ni -0.00216 0.00919 -0.00629 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196624 0.004937 20.153593 ( 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 -0.001234 -0.001160 23.389757 ( 0.0000, 0.0000, 0.0000) 9 O 3.195395 -0.003827 22.602082 ( 0.0000, 0.0000, 0.0000) 10 O 1.233205 1.551750 21.434974 ( 0.0000, 0.0000, 0.0000) 11 O 5.159682 1.552595 21.433046 ( 0.0000, 0.0000, 0.0000) 12 O 0.003156 0.060559 25.861774 ( 0.0000, 0.0000, 0.0000) 13 O 4.425447 1.519127 24.662670 ( 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 3.196328 3.114708 20.163828 ( 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 -0.001576 3.089936 23.380632 ( 0.0000, 0.0000, 0.0000) 23 O 3.196677 3.077262 22.747345 ( 0.0000, 0.0000, 0.0000) 24 O 1.251330 4.648358 21.424199 ( 0.0000, 0.0000, 0.0000) 25 O 5.141574 4.646714 21.422589 ( 0.0000, 0.0000, 0.0000) 26 O -0.013191 2.994205 25.851271 ( 0.0000, 0.0000, 0.0000) 27 O 4.417879 4.707741 24.602353 ( 0.0000, 0.0000, 0.0000) 28 O 1.972148 4.710605 24.600511 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196519 6.196927 20.165104 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.009893 6.225866 23.309406 ( 0.0000, 0.0000, 0.0000) 38 O 3.195508 6.224637 22.664694 ( 0.0000, 0.0000, 0.0000) 39 O 1.243463 7.767851 21.405563 ( 0.0000, 0.0000, 0.0000) 40 O 5.145448 7.770343 21.401234 ( 0.0000, 0.0000, 0.0000) 41 O -0.010627 6.189393 25.717270 ( 0.0000, 0.0000, 0.0000) 42 O 4.398692 7.770478 24.715802 ( 0.0000, 0.0000, 0.0000) 43 O 1.985008 7.764545 24.710961 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002140 -0.006827 21.449653 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196187 1.585964 21.415902 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193051 -0.017070 24.450115 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002764 1.530882 24.787357 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001197 3.107836 21.462365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196415 4.665295 21.454559 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196271 3.174665 24.813655 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001599 6.212082 21.455961 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195195 7.729845 21.410678 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192792 6.230546 25.000522 ( 0.0000, 0.0000, 0.0000) 69 O 3.192696 6.155594 26.668801 ( 0.0000, 0.0000, 0.0000) 70 O 3.192454 3.075050 26.511810 ( 0.0000, 0.0000, 0.0000) 71 O 1.962765 1.520133 24.663417 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005209 7.711457 24.593810 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003349 4.690633 24.583014 ( 0.0000, 0.0000, 1.1000) 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 16:33:20 -2.88 +inf -523.411326 3 1 +0.0106 iter: 2 16:34:22 -1.85 -1.89 -558.723524 4 1 +0.0112 iter: 3 16:35:25 -2.17 -1.35 -522.264004 4 1 +0.0112 iter: 4 16:36:27 -2.55 -2.13 -521.230523 3 1 +0.0099 iter: 5 16:37:30 -3.01 -2.74 -521.176503 3 1 +0.0076 iter: 6 16:38:32 -3.84 -3.10 -521.170830 2 1 +0.0077 iter: 7 16:39:34 -4.17 -3.30 -521.167702 2 1 +0.0074 iter: 8 16:40:37 -4.73 -3.34 -521.165642 2 1 +0.0074 iter: 9 16:41:39 -5.16 -3.59 -521.165228 2 1 +0.0076 iter: 10 16:42:42 -5.61 -3.64 -521.165285 2 1 +0.0070 iter: 11 16:43:44 -6.15 -3.61 -521.164967 2 1 +0.0064 iter: 12 16:44:47 -6.19 -3.71 -521.165068 2 1 +0.0050 iter: 13 16:45:49 -5.97 -3.67 -521.164809 2 1 +0.0046 iter: 14 16:46:51 -5.88 -3.76 -521.164664 2 1 +0.0046 iter: 15 16:47:53 -5.73 -3.81 -521.164555 2 1 +0.0041 iter: 16 16:48:56 -6.24 -3.77 -521.164322 2 1 +0.0047 iter: 17 16:49:58 -6.27 -4.05 -521.164183 2 1 +0.0045 Converged after 17 iterations. Dipole moment: (-56.539913, -48.033127, -0.348460) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.004610) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000081) 1 O ( 0.000000, 0.000000, -0.000049) 2 O ( 0.000000, 0.000000, -0.000071) 3 O ( 0.000000, 0.000000, -0.000071) 4 O ( 0.000000, 0.000000, 0.000036) 5 O ( 0.000000, 0.000000, 0.000120) 6 O ( 0.000000, 0.000000, -0.000025) 7 O ( 0.000000, 0.000000, -0.000024) 8 O ( 0.000000, 0.000000, -0.000478) 9 O ( 0.000000, 0.000000, -0.000135) 10 O ( 0.000000, 0.000000, -0.000011) 11 O ( 0.000000, 0.000000, -0.000013) 12 O ( 0.000000, 0.000000, 0.002579) 13 O ( 0.000000, 0.000000, -0.000237) 14 O ( 0.000000, 0.000000, -0.000095) 15 O ( 0.000000, 0.000000, -0.000060) 16 O ( 0.000000, 0.000000, -0.000071) 17 O ( 0.000000, 0.000000, -0.000072) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, 0.000105) 20 O ( 0.000000, 0.000000, -0.000019) 21 O ( 0.000000, 0.000000, -0.000017) 22 O ( 0.000000, 0.000000, -0.000454) 23 O ( 0.000000, 0.000000, -0.000167) 24 O ( 0.000000, 0.000000, -0.000033) 25 O ( 0.000000, 0.000000, -0.000039) 26 O ( 0.000000, 0.000000, 0.001167) 27 O ( 0.000000, 0.000000, 0.000243) 28 O ( 0.000000, 0.000000, 0.000240) 29 O ( 0.000000, 0.000000, -0.000107) 30 O ( 0.000000, 0.000000, -0.000027) 31 O ( 0.000000, 0.000000, -0.000082) 32 O ( 0.000000, 0.000000, -0.000082) 33 O ( 0.000000, 0.000000, -0.000012) 34 O ( 0.000000, 0.000000, 0.000059) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.000264) 38 O ( 0.000000, 0.000000, -0.000182) 39 O ( 0.000000, 0.000000, -0.000035) 40 O ( 0.000000, 0.000000, -0.000043) 41 O ( 0.000000, 0.000000, -0.000612) 42 O ( 0.000000, 0.000000, -0.000331) 43 O ( 0.000000, 0.000000, -0.000327) 44 O ( 0.000000, 0.000000, -0.000029) 45 O ( 0.000000, 0.000000, 0.000191) 46 O ( 0.000000, 0.000000, -0.000128) 47 Ru ( 0.000000, 0.000000, -0.001023) 48 Ru ( 0.000000, 0.000000, 0.000958) 49 Ru ( 0.000000, 0.000000, -0.000307) 50 Ru ( 0.000000, 0.000000, 0.000793) 51 Ru ( 0.000000, 0.000000, -0.001914) 52 Ru ( 0.000000, 0.000000, 0.000296) 53 Ru ( 0.000000, 0.000000, -0.005289) 54 Ru ( 0.000000, 0.000000, 0.005797) 55 Ru ( 0.000000, 0.000000, -0.001197) 56 Ru ( 0.000000, 0.000000, 0.000291) 57 Ru ( 0.000000, 0.000000, -0.000212) 58 Ru ( 0.000000, 0.000000, 0.000329) 59 Ru ( 0.000000, 0.000000, -0.001535) 60 Ru ( 0.000000, 0.000000, -0.001173) 61 Ru ( 0.000000, 0.000000, 0.001551) 62 Ru ( 0.000000, 0.000000, -0.001051) 63 Ru ( 0.000000, 0.000000, -0.001358) 64 Ru ( 0.000000, 0.000000, -0.000106) 65 Ru ( 0.000000, 0.000000, 0.000151) 66 Ru ( 0.000000, 0.000000, -0.001154) 67 Ru ( 0.000000, 0.000000, 0.000719) 68 Ru ( 0.000000, 0.000000, 0.000996) 69 O ( 0.000000, 0.000000, 0.000247) 70 O ( 0.000000, 0.000000, 0.000536) 71 O ( 0.000000, 0.000000, -0.000233) 72 Ni ( 0.000000, 0.000000, -0.003215) 73 Ni ( 0.000000, 0.000000, 0.010476) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.675405 Potential: -545.613047 External: +0.000000 XC: -384.990920 Entropy (-ST): -0.432195 Local: +23.980476 -------------------------- Free energy: -521.380280 Extrapolated: -521.164183 Dipole-layer corrected work functions: 5.700176, 6.757373 eV Spin contamination: 0.028206 electrons Fermi level: -6.22877 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31373 0.28181 -6.31145 0.27979 0 341 -6.27804 0.24273 -6.27754 0.24206 0 342 -6.24113 0.18716 -6.24088 0.18675 0 343 -6.15606 0.06312 -6.15522 0.06226 1 340 -6.29871 0.26732 -6.29866 0.26728 1 341 -6.22511 0.16056 -6.22546 0.16114 1 342 -6.20530 0.12825 -6.20600 0.12936 1 343 -6.16367 0.07127 -6.16386 0.07149 No gap Forces in eV/Ang: 0 O 0.00083 0.00905 -0.36935 1 O -0.00006 -0.03925 0.44911 2 O -0.46575 0.01596 -0.68510 3 O 0.46556 0.01592 -0.68473 4 O -0.00071 0.01198 0.02729 5 O -0.00028 0.07345 0.47613 6 O 0.01346 0.00542 -0.06377 7 O -0.01439 0.00556 -0.06573 8 O -0.00860 -0.01686 -0.04302 9 O 0.00374 -0.01558 -0.08318 10 O 0.03307 -0.02636 -0.01799 11 O -0.03345 -0.01913 -0.01794 12 O 0.00327 -0.01196 -0.02180 13 O -0.03181 0.00176 0.02855 14 O -0.00058 -0.03992 -0.35055 15 O 0.00053 0.02351 0.49159 16 O -0.46118 -0.01074 -0.69013 17 O 0.46130 -0.01085 -0.69011 18 O 0.00284 -0.01922 -0.01759 19 O -0.00033 -0.05964 0.58997 20 O 0.01782 -0.01735 -0.06157 21 O -0.01852 -0.01647 -0.06389 22 O 0.00253 0.01790 -0.03358 23 O -0.00277 0.01747 0.00073 24 O 0.00436 -0.01018 -0.01174 25 O -0.00663 -0.00582 -0.00544 26 O 0.00996 -0.01563 -0.03324 27 O -0.02890 0.02900 -0.01654 28 O 0.02385 0.01011 -0.01705 29 O 0.00032 0.02234 -0.34520 30 O 0.00037 0.00283 0.51671 31 O -0.46798 -0.00632 -0.68985 32 O 0.46816 -0.00597 -0.69021 33 O 0.00316 -0.01125 -0.00965 34 O -0.00416 -0.07462 0.54255 35 O -0.02584 0.01287 -0.03419 36 O 0.02474 0.01207 -0.03523 37 O -0.00576 -0.00775 0.01316 38 O 0.00527 -0.00482 -0.01278 39 O 0.02095 0.00889 -0.01547 40 O -0.02077 -0.00366 -0.00971 41 O -0.00321 0.00452 0.01843 42 O 0.02414 0.00069 -0.00044 43 O 0.00095 -0.00219 -0.00022 44 O -0.00019 0.00656 1.36030 45 O 0.00009 0.01666 1.36385 46 O 0.00000 -0.02082 1.38531 47 Ru 0.00003 -0.00278 1.72147 48 Ru 0.00012 -0.04926 -2.33841 49 Ru 0.00005 0.02190 0.25491 50 Ru 0.00197 -0.00493 -0.29465 51 Ru -0.00041 0.00093 0.00541 52 Ru -0.00021 0.00433 0.00243 53 Ru -0.01772 -0.03723 0.15283 54 Ru 0.00176 0.03476 0.03166 55 Ru -0.00007 -0.01367 1.68733 56 Ru -0.00051 0.02045 -2.35361 57 Ru -0.00303 0.01667 0.20341 58 Ru 0.00105 0.02687 -0.31096 59 Ru 0.00845 -0.03909 0.01310 60 Ru 0.00587 -0.04057 -0.05822 61 Ru -0.00846 -0.01497 0.15030 62 Ru -0.00016 0.02046 1.70104 63 Ru -0.00014 0.03892 -2.32074 64 Ru -0.00080 -0.07040 0.14826 65 Ru -0.00012 -0.00728 -0.35520 66 Ru -0.01705 -0.01831 -0.03731 67 Ru 0.00200 0.01374 -0.08677 68 Ru 0.00527 -0.03816 -0.43651 69 O -0.00479 -0.02098 0.37251 70 O -0.02397 -0.01972 -0.14295 71 O 0.04262 0.01698 0.00556 72 Ni -0.00401 -0.01154 0.01248 73 Ni 0.00219 -0.02515 0.01244 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196432 0.005812 20.154913 ( 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 -0.001186 -0.002428 23.389097 ( 0.0000, 0.0000, 0.0000) 9 O 3.194927 -0.003479 22.599265 ( 0.0000, 0.0000, 0.0000) 10 O 1.234125 1.552151 21.434542 ( 0.0000, 0.0000, 0.0000) 11 O 5.158681 1.552835 21.432958 ( 0.0000, 0.0000, 0.0000) 12 O 0.002688 0.061572 25.861915 ( 0.0000, 0.0000, 0.0000) 13 O 4.424706 1.519893 24.662136 ( 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 3.196059 3.114434 20.163450 ( 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 -0.001569 3.090634 23.379873 ( 0.0000, 0.0000, 0.0000) 23 O 3.196751 3.077110 22.746933 ( 0.0000, 0.0000, 0.0000) 24 O 1.251140 4.648583 21.424351 ( 0.0000, 0.0000, 0.0000) 25 O 5.141594 4.647391 21.422559 ( 0.0000, 0.0000, 0.0000) 26 O -0.013562 2.993694 25.850924 ( 0.0000, 0.0000, 0.0000) 27 O 4.417598 4.708340 24.602276 ( 0.0000, 0.0000, 0.0000) 28 O 1.972126 4.710797 24.600735 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196558 6.197949 20.165291 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010537 6.226330 23.311057 ( 0.0000, 0.0000, 0.0000) 38 O 3.195750 6.224639 22.665982 ( 0.0000, 0.0000, 0.0000) 39 O 1.244042 7.768751 21.405617 ( 0.0000, 0.0000, 0.0000) 40 O 5.145224 7.770891 21.401370 ( 0.0000, 0.0000, 0.0000) 41 O -0.010332 6.189725 25.715969 ( 0.0000, 0.0000, 0.0000) 42 O 4.399125 7.770703 24.716038 ( 0.0000, 0.0000, 0.0000) 43 O 1.984953 7.764542 24.711447 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002083 -0.006698 21.449758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196126 1.586915 21.416855 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192104 -0.018270 24.453220 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002722 1.531432 24.786797 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001020 3.106743 21.462728 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196382 4.664598 21.453001 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196586 3.175110 24.814614 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001969 6.212365 21.456176 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195169 7.730504 21.408463 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192924 6.229421 24.996233 ( 0.0000, 0.0000, 0.0000) 69 O 3.192644 6.154051 26.673754 ( 0.0000, 0.0000, 0.0000) 70 O 3.193116 3.072268 26.508340 ( 0.0000, 0.0000, 0.0000) 71 O 1.964076 1.520548 24.663744 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005348 7.711585 24.594501 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003077 4.689697 24.583642 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:52:14 -3.23 +inf -521.380212 2 1 +0.0107 iter: 2 16:53:16 -2.96 -2.42 -524.565522 3 1 +0.0179 iter: 3 16:54:19 -3.16 -1.79 -521.182661 3 1 +0.0082 iter: 4 16:55:21 -3.89 -3.07 -521.176374 3 1 +0.0085 iter: 5 16:56:24 -4.55 -3.21 -521.171245 2 1 +0.0082 iter: 6 16:57:27 -4.72 -3.43 -521.169198 2 1 +0.0079 iter: 7 16:58:29 -5.36 -3.64 -521.168940 2 1 +0.0075 iter: 8 16:59:31 -5.71 -3.67 -521.168981 2 1 +0.0077 iter: 9 17:00:34 -5.93 -3.69 -521.168529 2 1 +0.0076 iter: 10 17:01:36 -5.90 -3.82 -521.168339 2 1 +0.0081 iter: 11 17:02:38 -5.91 -3.88 -521.168163 2 1 +0.0079 iter: 12 17:03:41 -6.20 -3.83 -521.168227 2 1 +0.0084 iter: 13 17:04:43 -6.28 -3.85 -521.167997 2 1 +0.0086 iter: 14 17:05:45 -6.12 -4.04 -521.167911 2 1 +0.0087 Converged after 14 iterations. Dipole moment: (-56.476759, -48.023529, -0.352095) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.008867) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000096) 1 O ( 0.000000, 0.000000, -0.000050) 2 O ( 0.000000, 0.000000, -0.000077) 3 O ( 0.000000, 0.000000, -0.000078) 4 O ( 0.000000, 0.000000, 0.000052) 5 O ( 0.000000, 0.000000, 0.000136) 6 O ( 0.000000, 0.000000, -0.000031) 7 O ( 0.000000, 0.000000, -0.000029) 8 O ( 0.000000, 0.000000, -0.000491) 9 O ( 0.000000, 0.000000, -0.000148) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.003130) 13 O ( 0.000000, 0.000000, -0.000296) 14 O ( 0.000000, 0.000000, -0.000107) 15 O ( 0.000000, 0.000000, -0.000057) 16 O ( 0.000000, 0.000000, -0.000067) 17 O ( 0.000000, 0.000000, -0.000067) 18 O ( 0.000000, 0.000000, -0.000011) 19 O ( 0.000000, 0.000000, 0.000128) 20 O ( 0.000000, 0.000000, -0.000022) 21 O ( 0.000000, 0.000000, -0.000020) 22 O ( 0.000000, 0.000000, -0.000500) 23 O ( 0.000000, 0.000000, -0.000207) 24 O ( 0.000000, 0.000000, -0.000024) 25 O ( 0.000000, 0.000000, -0.000033) 26 O ( 0.000000, 0.000000, 0.000769) 27 O ( 0.000000, 0.000000, 0.000354) 28 O ( 0.000000, 0.000000, 0.000350) 29 O ( 0.000000, 0.000000, -0.000122) 30 O ( 0.000000, 0.000000, -0.000024) 31 O ( 0.000000, 0.000000, -0.000079) 32 O ( 0.000000, 0.000000, -0.000079) 33 O ( 0.000000, 0.000000, -0.000017) 34 O ( 0.000000, 0.000000, 0.000081) 35 O ( 0.000000, 0.000000, -0.000006) 36 O ( 0.000000, 0.000000, -0.000006) 37 O ( 0.000000, 0.000000, 0.000507) 38 O ( 0.000000, 0.000000, -0.000203) 39 O ( 0.000000, 0.000000, -0.000034) 40 O ( 0.000000, 0.000000, -0.000042) 41 O ( 0.000000, 0.000000, -0.000744) 42 O ( 0.000000, 0.000000, -0.000395) 43 O ( 0.000000, 0.000000, -0.000393) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, 0.000250) 46 O ( 0.000000, 0.000000, -0.000112) 47 Ru ( 0.000000, 0.000000, -0.001127) 48 Ru ( 0.000000, 0.000000, 0.001135) 49 Ru ( 0.000000, 0.000000, -0.000346) 50 Ru ( 0.000000, 0.000000, 0.000802) 51 Ru ( 0.000000, 0.000000, -0.001875) 52 Ru ( 0.000000, 0.000000, 0.000321) 53 Ru ( 0.000000, 0.000000, -0.006168) 54 Ru ( 0.000000, 0.000000, 0.005295) 55 Ru ( 0.000000, 0.000000, -0.001313) 56 Ru ( 0.000000, 0.000000, 0.000356) 57 Ru ( 0.000000, 0.000000, -0.000314) 58 Ru ( 0.000000, 0.000000, 0.000404) 59 Ru ( 0.000000, 0.000000, -0.001363) 60 Ru ( 0.000000, 0.000000, -0.001546) 61 Ru ( 0.000000, 0.000000, 0.001908) 62 Ru ( 0.000000, 0.000000, -0.000979) 63 Ru ( 0.000000, 0.000000, -0.001180) 64 Ru ( 0.000000, 0.000000, -0.000052) 65 Ru ( 0.000000, 0.000000, 0.000131) 66 Ru ( 0.000000, 0.000000, -0.001424) 67 Ru ( 0.000000, 0.000000, 0.000811) 68 Ru ( 0.000000, 0.000000, 0.001370) 69 O ( 0.000000, 0.000000, 0.000342) 70 O ( 0.000000, 0.000000, 0.000633) 71 O ( 0.000000, 0.000000, -0.000293) 72 Ni ( 0.000000, 0.000000, -0.003828) 73 Ni ( 0.000000, 0.000000, 0.015560) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.172945 Potential: -545.202826 External: +0.000000 XC: -384.914410 Entropy (-ST): -0.432083 Local: +23.992420 -------------------------- Free energy: -521.383953 Extrapolated: -521.167911 Dipole-layer corrected work functions: 5.700070, 6.768296 eV Spin contamination: 0.031977 electrons Fermi level: -6.23418 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31860 0.28133 -6.31530 0.27838 0 341 -6.28353 0.24283 -6.28262 0.24162 0 342 -6.24786 0.18932 -6.24751 0.18875 0 343 -6.16147 0.06312 -6.16063 0.06226 1 340 -6.30466 0.26790 -6.30445 0.26768 1 341 -6.23070 0.16087 -6.23102 0.16140 1 342 -6.21032 0.12763 -6.21102 0.12874 1 343 -6.16944 0.07167 -6.16959 0.07185 No gap Forces in eV/Ang: 0 O 0.00066 0.00817 -0.35716 1 O -0.00002 -0.03929 0.45257 2 O -0.46436 0.01593 -0.69145 3 O 0.46421 0.01590 -0.69106 4 O 0.00034 -0.01922 0.02600 5 O -0.00151 0.07558 0.47661 6 O 0.01339 0.00424 -0.05541 7 O -0.01400 0.00419 -0.05939 8 O -0.00524 -0.03099 -0.05271 9 O 0.00047 0.00602 -0.11509 10 O 0.02484 0.00507 -0.01820 11 O -0.03004 0.00173 -0.01870 12 O -0.00517 0.00171 -0.02157 13 O -0.01024 0.02258 -0.00064 14 O -0.00091 -0.03926 -0.33809 15 O 0.00073 0.02341 0.49375 16 O -0.45978 -0.01077 -0.69652 17 O 0.45993 -0.01090 -0.69650 18 O 0.00158 0.01196 -0.01759 19 O -0.00226 -0.06323 0.58873 20 O 0.01880 -0.01634 -0.05452 21 O -0.01951 -0.01472 -0.05734 22 O 0.00628 0.02613 -0.03792 23 O -0.00273 -0.01567 -0.02846 24 O 0.01135 0.00345 -0.00587 25 O -0.01492 0.02277 -0.00565 26 O 0.00845 -0.01019 -0.05001 27 O -0.04455 0.02661 -0.00109 28 O 0.02317 0.00508 -0.00091 29 O 0.00032 0.02143 -0.33172 30 O 0.00036 0.00414 0.51567 31 O -0.46659 -0.00647 -0.69637 32 O 0.46674 -0.00610 -0.69672 33 O 0.00068 0.00912 -0.00844 34 O -0.00303 -0.07155 0.55183 35 O -0.02357 0.01417 -0.02749 36 O 0.02241 0.01279 -0.02920 37 O -0.00786 0.01321 0.01047 38 O 0.00429 -0.00253 0.08958 39 O 0.02940 0.02609 -0.00864 40 O -0.01835 0.00705 -0.00448 41 O -0.00167 0.01795 0.02507 42 O 0.02771 0.03081 0.01959 43 O 0.00485 0.04266 0.01661 44 O -0.00017 0.00614 1.35942 45 O 0.00014 0.01595 1.36227 46 O 0.00011 -0.01988 1.38343 47 Ru 0.00005 -0.00261 1.72129 48 Ru -0.00003 -0.04768 -2.33878 49 Ru 0.00033 0.02402 0.26748 50 Ru 0.00109 -0.00558 -0.28291 51 Ru -0.00312 0.00414 0.00148 52 Ru 0.00396 -0.03316 -0.02018 53 Ru 0.02409 0.01333 0.00435 54 Ru -0.00359 0.00539 0.03525 55 Ru -0.00004 -0.01363 1.68707 56 Ru -0.00068 0.01992 -2.35350 57 Ru -0.00307 0.01617 0.20512 58 Ru 0.00127 0.02546 -0.29506 59 Ru -0.00237 0.02389 -0.00476 60 Ru 0.00364 0.00477 -0.00249 61 Ru -0.01938 -0.00188 0.06255 62 Ru -0.00014 0.02037 1.70107 63 Ru -0.00028 0.03782 -2.32022 64 Ru -0.00083 -0.07178 0.14603 65 Ru 0.00021 -0.00556 -0.34191 66 Ru 0.00074 -0.02502 -0.02349 67 Ru 0.00126 0.00129 0.00961 68 Ru 0.00381 0.00489 -0.10218 69 O -0.00131 -0.00781 0.20084 70 O -0.00876 -0.02491 -0.10417 71 O 0.03041 0.01213 -0.00830 72 Ni -0.00614 -0.00666 0.00939 73 Ni -0.00074 -0.00168 0.00311 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196229 0.006084 20.157113 ( 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 -0.001117 -0.004411 23.385945 ( 0.0000, 0.0000, 0.0000) 9 O 3.194092 -0.002338 22.593386 ( 0.0000, 0.0000, 0.0000) 10 O 1.234827 1.553389 21.433331 ( 0.0000, 0.0000, 0.0000) 11 O 5.158033 1.553371 21.432644 ( 0.0000, 0.0000, 0.0000) 12 O 0.002682 0.063290 25.862601 ( 0.0000, 0.0000, 0.0000) 13 O 4.424834 1.521400 24.660756 ( 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 3.195633 3.115020 20.163011 ( 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 -0.001602 3.092228 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.196956 3.075040 22.747138 ( 0.0000, 0.0000, 0.0000) 24 O 1.251117 4.648626 21.425124 ( 0.0000, 0.0000, 0.0000) 25 O 5.141246 4.648453 21.423042 ( 0.0000, 0.0000, 0.0000) 26 O -0.014040 2.991931 25.851245 ( 0.0000, 0.0000, 0.0000) 27 O 4.416704 4.708574 24.602545 ( 0.0000, 0.0000, 0.0000) 28 O 1.972536 4.710473 24.601106 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196617 6.197450 20.166592 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010613 6.226825 23.313352 ( 0.0000, 0.0000, 0.0000) 38 O 3.195942 6.224444 22.670941 ( 0.0000, 0.0000, 0.0000) 39 O 1.245039 7.768745 21.405516 ( 0.0000, 0.0000, 0.0000) 40 O 5.144963 7.770482 21.401515 ( 0.0000, 0.0000, 0.0000) 41 O -0.009871 6.190216 25.713631 ( 0.0000, 0.0000, 0.0000) 42 O 4.399912 7.772213 24.715382 ( 0.0000, 0.0000, 0.0000) 43 O 1.984469 7.765762 24.711191 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001986 -0.006613 21.449953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196174 1.587381 21.417474 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191332 -0.018710 24.455148 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002846 1.531766 24.786733 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000905 3.105591 21.463560 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196399 4.663472 21.452420 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196635 3.176083 24.816437 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002399 6.211861 21.455960 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195181 7.730510 21.406626 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193036 6.228403 24.992489 ( 0.0000, 0.0000, 0.0000) 69 O 3.192572 6.153432 26.681922 ( 0.0000, 0.0000, 0.0000) 70 O 3.193660 3.070285 26.503696 ( 0.0000, 0.0000, 0.0000) 71 O 1.964687 1.521462 24.663157 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005692 7.711876 24.595153 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.002766 4.688123 24.584509 ( 0.0000, 0.0000, 1.1000) 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 17:08:01 -3.08 +inf -521.477506 3 1 +0.0187 iter: 2 17:09:04 -2.75 -2.35 -526.108214 3 1 -0.0039 iter: 3 17:10:07 -3.11 -1.76 -521.442226 4 1 +0.0198 iter: 4 17:11:09 -3.17 -2.38 -521.178370 2 1 +0.0137 iter: 5 17:12:11 -4.18 -3.11 -521.172082 2 1 +0.0142 iter: 6 17:13:14 -4.45 -3.25 -521.166314 3 1 +0.0150 iter: 7 17:14:16 -4.65 -3.49 -521.165711 2 1 +0.0128 iter: 8 17:15:18 -5.36 -3.45 -521.168552 3 1 +0.0130 iter: 9 17:16:21 -5.43 -3.26 -521.164889 2 1 +0.0129 iter: 10 17:17:23 -5.74 -3.67 -521.164628 2 1 +0.0122 iter: 11 17:18:25 -5.87 -3.78 -521.164454 2 1 +0.0100 iter: 12 17:19:27 -5.94 -3.85 -521.164368 2 1 +0.0071 iter: 13 17:20:30 -6.33 -3.84 -521.164326 2 1 +0.0045 iter: 14 17:21:32 -6.20 -3.79 -521.164143 2 1 +0.0060 iter: 15 17:22:34 -5.89 -3.97 -521.164015 2 1 +0.0057 iter: 16 17:23:37 -5.83 -4.03 -521.163987 2 1 +0.0046 iter: 17 17:24:39 -6.40 -3.98 -521.163958 2 1 +0.0035 iter: 18 17:25:41 -6.15 -3.94 -521.163866 2 1 +0.0049 iter: 19 17:26:44 -5.99 -4.14 -521.163852 2 1 +0.0032 iter: 20 17:27:48 -6.24 -4.19 -521.163879 2 1 +0.0058 Converged after 20 iterations. Dipole moment: (-56.457770, -48.056043, -0.356414) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.007638) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000094) 1 O ( 0.000000, 0.000000, -0.000086) 2 O ( 0.000000, 0.000000, -0.000073) 3 O ( 0.000000, 0.000000, -0.000073) 4 O ( 0.000000, 0.000000, 0.000043) 5 O ( 0.000000, 0.000000, 0.000144) 6 O ( 0.000000, 0.000000, -0.000033) 7 O ( 0.000000, 0.000000, -0.000031) 8 O ( 0.000000, 0.000000, -0.000577) 9 O ( 0.000000, 0.000000, -0.000138) 10 O ( 0.000000, 0.000000, -0.000012) 11 O ( 0.000000, 0.000000, -0.000014) 12 O ( 0.000000, 0.000000, 0.003334) 13 O ( 0.000000, 0.000000, -0.000283) 14 O ( 0.000000, 0.000000, -0.000117) 15 O ( 0.000000, 0.000000, -0.000061) 16 O ( 0.000000, 0.000000, -0.000065) 17 O ( 0.000000, 0.000000, -0.000065) 18 O ( 0.000000, 0.000000, -0.000028) 19 O ( 0.000000, 0.000000, 0.000122) 20 O ( 0.000000, 0.000000, -0.000024) 21 O ( 0.000000, 0.000000, -0.000022) 22 O ( 0.000000, 0.000000, -0.000539) 23 O ( 0.000000, 0.000000, -0.000195) 24 O ( 0.000000, 0.000000, -0.000042) 25 O ( 0.000000, 0.000000, -0.000050) 26 O ( 0.000000, 0.000000, 0.001445) 27 O ( 0.000000, 0.000000, 0.000315) 28 O ( 0.000000, 0.000000, 0.000312) 29 O ( 0.000000, 0.000000, -0.000117) 30 O ( 0.000000, 0.000000, -0.000075) 31 O ( 0.000000, 0.000000, -0.000078) 32 O ( 0.000000, 0.000000, -0.000078) 33 O ( 0.000000, 0.000000, -0.000015) 34 O ( 0.000000, 0.000000, 0.000071) 35 O ( 0.000000, 0.000000, -0.000013) 36 O ( 0.000000, 0.000000, -0.000012) 37 O ( 0.000000, 0.000000, 0.000444) 38 O ( 0.000000, 0.000000, -0.000239) 39 O ( 0.000000, 0.000000, -0.000038) 40 O ( 0.000000, 0.000000, -0.000047) 41 O ( 0.000000, 0.000000, -0.000869) 42 O ( 0.000000, 0.000000, -0.000431) 43 O ( 0.000000, 0.000000, -0.000431) 44 O ( 0.000000, 0.000000, -0.000063) 45 O ( 0.000000, 0.000000, -0.000125) 46 O ( 0.000000, 0.000000, -0.000006) 47 Ru ( 0.000000, 0.000000, -0.001064) 48 Ru ( 0.000000, 0.000000, -0.000902) 49 Ru ( 0.000000, 0.000000, -0.000422) 50 Ru ( 0.000000, 0.000000, 0.000920) 51 Ru ( 0.000000, 0.000000, -0.002281) 52 Ru ( 0.000000, 0.000000, 0.000394) 53 Ru ( 0.000000, 0.000000, -0.006490) 54 Ru ( 0.000000, 0.000000, 0.007398) 55 Ru ( 0.000000, 0.000000, -0.001137) 56 Ru ( 0.000000, 0.000000, -0.000360) 57 Ru ( 0.000000, 0.000000, -0.000226) 58 Ru ( 0.000000, 0.000000, 0.000373) 59 Ru ( 0.000000, 0.000000, -0.002040) 60 Ru ( 0.000000, 0.000000, -0.001508) 61 Ru ( 0.000000, 0.000000, 0.001720) 62 Ru ( 0.000000, 0.000000, -0.001027) 63 Ru ( 0.000000, 0.000000, 0.000193) 64 Ru ( 0.000000, 0.000000, -0.000129) 65 Ru ( 0.000000, 0.000000, 0.000142) 66 Ru ( 0.000000, 0.000000, -0.001448) 67 Ru ( 0.000000, 0.000000, 0.000888) 68 Ru ( 0.000000, 0.000000, 0.001530) 69 O ( 0.000000, 0.000000, 0.000472) 70 O ( 0.000000, 0.000000, 0.000570) 71 O ( 0.000000, 0.000000, -0.000285) 72 Ni ( 0.000000, 0.000000, -0.003338) 73 Ni ( 0.000000, 0.000000, 0.014260) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.142959 Potential: -544.318267 External: +0.000000 XC: -384.774631 Entropy (-ST): -0.431776 Local: +24.001948 -------------------------- Free energy: -521.379767 Extrapolated: -521.163879 Dipole-layer corrected work functions: 5.698831, 6.780161 eV Spin contamination: 0.033143 electrons Fermi level: -6.23950 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32288 0.28043 -6.32006 0.27786 0 341 -6.28875 0.24270 -6.28828 0.24208 0 342 -6.25450 0.19148 -6.25420 0.19100 0 343 -6.16674 0.06307 -6.16571 0.06202 1 340 -6.31039 0.26834 -6.31057 0.26853 1 341 -6.23628 0.16130 -6.23663 0.16189 1 342 -6.21468 0.12613 -6.21564 0.12764 1 343 -6.17495 0.07190 -6.17519 0.07217 No gap Forces in eV/Ang: 0 O 0.00069 0.00736 -0.36086 1 O 0.00018 -0.03740 0.44882 2 O -0.46231 0.01606 -0.68929 3 O 0.46223 0.01608 -0.68880 4 O 0.00578 -0.00839 -0.09181 5 O -0.00175 0.07463 0.47902 6 O 0.01172 0.00280 -0.05214 7 O -0.01243 0.00235 -0.05735 8 O -0.00579 0.04654 0.05269 9 O 0.02276 -0.03134 0.16238 10 O -0.00599 -0.03069 -0.00542 11 O 0.00257 -0.02261 -0.02162 12 O -0.00010 -0.02115 -0.03650 13 O 0.00669 -0.04280 0.01847 14 O -0.00102 -0.03852 -0.34213 15 O 0.00110 0.02200 0.49421 16 O -0.45760 -0.01058 -0.69449 17 O 0.45776 -0.01075 -0.69441 18 O 0.01254 -0.00937 -0.01210 19 O -0.00371 -0.06204 0.59757 20 O 0.01818 -0.01410 -0.05587 21 O -0.01890 -0.01200 -0.05909 22 O 0.00523 -0.02002 0.04212 23 O -0.00513 0.04315 -0.00129 24 O 0.00603 -0.01147 -0.01485 25 O -0.00049 -0.03439 -0.00972 26 O 0.01529 0.02389 -0.02129 27 O 0.02413 -0.03324 -0.00687 28 O -0.01154 -0.03996 -0.00648 29 O 0.00031 0.02092 -0.33481 30 O 0.00030 0.00497 0.51583 31 O -0.46491 -0.00699 -0.69436 32 O 0.46501 -0.00663 -0.69465 33 O -0.00059 -0.02202 -0.04876 34 O -0.00354 -0.07353 0.55002 35 O -0.02767 0.01435 -0.02324 36 O 0.02651 0.01278 -0.02544 37 O -0.00294 -0.03059 -0.07582 38 O -0.00272 0.01063 -0.06819 39 O -0.00911 -0.01178 -0.01830 40 O -0.00819 -0.00760 -0.01638 41 O -0.00824 -0.01409 0.08691 42 O -0.02056 -0.01216 0.03156 43 O 0.01958 -0.00118 0.02757 44 O -0.00013 0.00535 1.35944 45 O 0.00011 0.01623 1.36127 46 O 0.00020 -0.01961 1.38149 47 Ru 0.00007 -0.00259 1.72529 48 Ru -0.00025 -0.04734 -2.32938 49 Ru 0.00036 0.02474 0.28860 50 Ru 0.00083 -0.00382 -0.28720 51 Ru 0.00049 0.00020 -0.03404 52 Ru 0.00358 -0.00397 -0.04583 53 Ru 0.04590 0.02240 -0.17172 54 Ru 0.00393 -0.03007 -0.00994 55 Ru -0.00008 -0.01378 1.69117 56 Ru -0.00075 0.01918 -2.34434 57 Ru -0.00349 0.01647 0.19466 58 Ru 0.00145 0.02373 -0.30140 59 Ru -0.01237 0.07921 -0.05196 60 Ru -0.00255 0.05241 0.05345 61 Ru -0.01499 0.00549 -0.23600 62 Ru -0.00013 0.02043 1.70624 63 Ru -0.00042 0.03807 -2.31057 64 Ru -0.00088 -0.07465 0.15426 65 Ru 0.00033 -0.00296 -0.34747 66 Ru 0.01767 0.00152 0.03898 67 Ru 0.00569 -0.03451 0.08562 68 Ru 0.00346 0.06435 0.46913 69 O 0.00579 0.02500 -0.47126 70 O -0.01819 0.00274 0.22597 71 O -0.02873 -0.01378 0.00158 72 Ni 0.00352 0.00917 -0.01810 73 Ni -0.00849 0.03303 -0.02495 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196403 0.005638 20.155458 ( 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 -0.001212 -0.002988 23.387920 ( 0.0000, 0.0000, 0.0000) 9 O 3.194752 -0.003190 22.597212 ( 0.0000, 0.0000, 0.0000) 10 O 1.234326 1.552461 21.434113 ( 0.0000, 0.0000, 0.0000) 11 O 5.158520 1.552888 21.432813 ( 0.0000, 0.0000, 0.0000) 12 O 0.002886 0.062028 25.862119 ( 0.0000, 0.0000, 0.0000) 13 O 4.424814 1.520434 24.661714 ( 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 3.195984 3.114581 20.163295 ( 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 -0.001560 3.091193 23.379191 ( 0.0000, 0.0000, 0.0000) 23 O 3.196802 3.076230 22.747118 ( 0.0000, 0.0000, 0.0000) 24 O 1.251180 4.648456 21.424649 ( 0.0000, 0.0000, 0.0000) 25 O 5.141432 4.647600 21.422796 ( 0.0000, 0.0000, 0.0000) 26 O -0.013606 2.992971 25.851105 ( 0.0000, 0.0000, 0.0000) 27 O 4.417255 4.708265 24.602569 ( 0.0000, 0.0000, 0.0000) 28 O 1.972252 4.710596 24.600985 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196579 6.197373 20.165799 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010421 6.226286 23.311681 ( 0.0000, 0.0000, 0.0000) 38 O 3.195772 6.224456 22.667891 ( 0.0000, 0.0000, 0.0000) 39 O 1.244374 7.768502 21.405482 ( 0.0000, 0.0000, 0.0000) 40 O 5.145129 7.770466 21.401357 ( 0.0000, 0.0000, 0.0000) 41 O -0.010203 6.189853 25.715341 ( 0.0000, 0.0000, 0.0000) 42 O 4.399370 7.771304 24.715840 ( 0.0000, 0.0000, 0.0000) 43 O 1.984873 7.765118 24.711343 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002057 -0.006676 21.449700 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196180 1.586870 21.416714 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192100 -0.018123 24.453243 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002747 1.531497 24.786844 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001014 3.106500 21.462978 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196398 4.664122 21.453142 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196379 3.175489 24.815237 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002067 6.211977 21.455911 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195188 7.730119 21.408120 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192993 6.229263 24.995595 ( 0.0000, 0.0000, 0.0000) 69 O 3.192633 6.154076 26.676454 ( 0.0000, 0.0000, 0.0000) 70 O 3.193121 3.071779 26.507161 ( 0.0000, 0.0000, 0.0000) 71 O 1.964203 1.520872 24.663282 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005486 7.711737 24.594645 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003012 4.689145 24.583951 ( 0.0000, 0.0000, 1.1000) 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 17:30:03 -3.17 +inf -522.447004 3 1 +0.0240 iter: 2 17:31:06 -2.13 -2.02 -542.303985 4 1 +0.0059 iter: 3 17:32:09 -2.47 -1.48 -521.836894 4 1 +0.0188 iter: 4 17:33:11 -2.80 -2.22 -521.197531 3 1 +0.0132 iter: 5 17:34:13 -3.36 -2.93 -521.175352 3 1 +0.0106 iter: 6 17:35:16 -4.00 -3.31 -521.171626 2 1 +0.0094 iter: 7 17:36:18 -4.48 -3.49 -521.169347 2 1 +0.0050 iter: 8 17:37:20 -5.16 -3.56 -521.172477 3 1 +0.0052 iter: 9 17:38:22 -5.28 -3.29 -521.168842 2 1 +0.0027 iter: 10 17:39:25 -5.83 -3.66 -521.168523 2 1 +0.0054 iter: 11 17:40:27 -6.05 -3.80 -521.168484 2 1 +0.0093 iter: 12 17:41:30 -6.22 -3.82 -521.168360 2 1 +0.0117 iter: 13 17:42:32 -5.91 -3.88 -521.168325 2 1 +0.0127 iter: 14 17:43:34 -6.13 -3.84 -521.168207 2 1 +0.0078 iter: 15 17:44:37 -6.30 -4.00 -521.168077 2 1 +0.0067 iter: 16 17:45:39 -6.28 -4.13 -521.167978 2 1 +0.0051 Converged after 16 iterations. Dipole moment: (-56.491921, -48.024837, -0.353164) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.007569) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000085) 1 O ( 0.000000, 0.000000, -0.000114) 2 O ( 0.000000, 0.000000, -0.000069) 3 O ( 0.000000, 0.000000, -0.000070) 4 O ( 0.000000, 0.000000, 0.000038) 5 O ( 0.000000, 0.000000, 0.000142) 6 O ( 0.000000, 0.000000, -0.000034) 7 O ( 0.000000, 0.000000, -0.000032) 8 O ( 0.000000, 0.000000, -0.000558) 9 O ( 0.000000, 0.000000, -0.000170) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.003184) 13 O ( 0.000000, 0.000000, -0.000328) 14 O ( 0.000000, 0.000000, -0.000113) 15 O ( 0.000000, 0.000000, -0.000078) 16 O ( 0.000000, 0.000000, -0.000061) 17 O ( 0.000000, 0.000000, -0.000061) 18 O ( 0.000000, 0.000000, -0.000037) 19 O ( 0.000000, 0.000000, 0.000121) 20 O ( 0.000000, 0.000000, -0.000027) 21 O ( 0.000000, 0.000000, -0.000025) 22 O ( 0.000000, 0.000000, -0.000531) 23 O ( 0.000000, 0.000000, -0.000221) 24 O ( 0.000000, 0.000000, -0.000039) 25 O ( 0.000000, 0.000000, -0.000049) 26 O ( 0.000000, 0.000000, 0.000773) 27 O ( 0.000000, 0.000000, 0.000436) 28 O ( 0.000000, 0.000000, 0.000430) 29 O ( 0.000000, 0.000000, -0.000111) 30 O ( 0.000000, 0.000000, -0.000106) 31 O ( 0.000000, 0.000000, -0.000079) 32 O ( 0.000000, 0.000000, -0.000079) 33 O ( 0.000000, 0.000000, -0.000020) 34 O ( 0.000000, 0.000000, 0.000098) 35 O ( 0.000000, 0.000000, -0.000014) 36 O ( 0.000000, 0.000000, -0.000013) 37 O ( 0.000000, 0.000000, 0.000652) 38 O ( 0.000000, 0.000000, -0.000236) 39 O ( 0.000000, 0.000000, -0.000041) 40 O ( 0.000000, 0.000000, -0.000051) 41 O ( 0.000000, 0.000000, -0.000746) 42 O ( 0.000000, 0.000000, -0.000423) 43 O ( 0.000000, 0.000000, -0.000420) 44 O ( 0.000000, 0.000000, -0.000155) 45 O ( 0.000000, 0.000000, -0.000334) 46 O ( 0.000000, 0.000000, -0.000030) 47 Ru ( 0.000000, 0.000000, -0.001072) 48 Ru ( 0.000000, 0.000000, -0.001870) 49 Ru ( 0.000000, 0.000000, -0.000411) 50 Ru ( 0.000000, 0.000000, 0.000899) 51 Ru ( 0.000000, 0.000000, -0.002377) 52 Ru ( 0.000000, 0.000000, 0.000260) 53 Ru ( 0.000000, 0.000000, -0.006813) 54 Ru ( 0.000000, 0.000000, 0.004817) 55 Ru ( 0.000000, 0.000000, -0.000977) 56 Ru ( 0.000000, 0.000000, -0.000897) 57 Ru ( 0.000000, 0.000000, -0.000126) 58 Ru ( 0.000000, 0.000000, 0.000397) 59 Ru ( 0.000000, 0.000000, -0.001638) 60 Ru ( 0.000000, 0.000000, -0.001847) 61 Ru ( 0.000000, 0.000000, 0.002353) 62 Ru ( 0.000000, 0.000000, -0.001094) 63 Ru ( 0.000000, 0.000000, 0.000471) 64 Ru ( 0.000000, 0.000000, -0.000182) 65 Ru ( 0.000000, 0.000000, 0.000135) 66 Ru ( 0.000000, 0.000000, -0.001951) 67 Ru ( 0.000000, 0.000000, 0.001140) 68 Ru ( 0.000000, 0.000000, 0.001568) 69 O ( 0.000000, 0.000000, 0.000382) 70 O ( 0.000000, 0.000000, 0.000794) 71 O ( 0.000000, 0.000000, -0.000325) 72 Ni ( 0.000000, 0.000000, -0.003392) 73 Ni ( 0.000000, 0.000000, 0.019136) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.786038 Potential: -544.868698 External: +0.000000 XC: -384.860416 Entropy (-ST): -0.431704 Local: +23.990949 -------------------------- Free energy: -521.383830 Extrapolated: -521.167978 Dipole-layer corrected work functions: 5.699610, 6.771081 eV Spin contamination: 0.037528 electrons Fermi level: -6.23535 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31995 0.28150 -6.31629 0.27821 0 341 -6.28450 0.24257 -6.28417 0.24214 0 342 -6.24920 0.18962 -6.24895 0.18921 0 343 -6.16234 0.06281 -6.16152 0.06198 1 340 -6.30560 0.26767 -6.30609 0.26818 1 341 -6.23188 0.16090 -6.23227 0.16155 1 342 -6.21097 0.12683 -6.21210 0.12860 1 343 -6.17046 0.07152 -6.17084 0.07194 No gap Forces in eV/Ang: 0 O 0.00075 0.00828 -0.36431 1 O 0.00009 -0.03822 0.44836 2 O -0.46491 0.01600 -0.68813 3 O 0.46478 0.01599 -0.68769 4 O 0.00261 0.00160 -0.03260 5 O -0.00075 0.07525 0.47703 6 O 0.01339 0.00426 -0.06095 7 O -0.01432 0.00432 -0.06383 8 O -0.00673 0.01965 0.01596 9 O 0.01453 -0.03336 0.06094 10 O 0.00881 -0.03651 -0.00475 11 O -0.01030 -0.02600 -0.01599 12 O 0.00137 -0.02060 -0.02966 13 O -0.00893 -0.02821 0.03058 14 O -0.00077 -0.03950 -0.34500 15 O 0.00081 0.02231 0.49294 16 O -0.46032 -0.01067 -0.69321 17 O 0.46046 -0.01079 -0.69316 18 O 0.00722 -0.01496 -0.01333 19 O -0.00072 -0.06304 0.59515 20 O 0.01750 -0.01608 -0.05874 21 O -0.01827 -0.01490 -0.06128 22 O 0.00407 -0.01027 0.01320 23 O -0.00504 0.03881 -0.00041 24 O 0.00451 -0.01394 -0.01736 25 O -0.00061 -0.02791 -0.01131 26 O 0.01338 0.00963 -0.02351 27 O 0.00091 -0.00476 -0.01947 28 O 0.00704 -0.01387 -0.01914 29 O 0.00034 0.02186 -0.33952 30 O 0.00030 0.00441 0.51575 31 O -0.46741 -0.00666 -0.69290 32 O 0.46754 -0.00630 -0.69325 33 O 0.00138 -0.01903 -0.04362 34 O -0.00463 -0.07410 0.54625 35 O -0.02690 0.01371 -0.03131 36 O 0.02573 0.01262 -0.03269 37 O -0.00468 -0.01521 -0.04031 38 O 0.00076 0.00045 -0.07028 39 O -0.00087 0.00145 -0.01505 40 O -0.01222 0.00023 -0.01291 41 O -0.00764 -0.00643 0.05146 42 O -0.00272 -0.01543 0.00997 43 O 0.00950 -0.01085 0.00696 44 O -0.00015 0.00590 1.36259 45 O 0.00008 0.01641 1.36492 46 O 0.00011 -0.02017 1.38573 47 Ru 0.00004 -0.00272 1.72402 48 Ru 0.00000 -0.04802 -2.33472 49 Ru -0.00022 0.02320 0.26490 50 Ru 0.00176 -0.00322 -0.29347 51 Ru -0.00004 -0.00488 0.00064 52 Ru 0.00079 -0.02091 -0.01053 53 Ru 0.01488 -0.00400 -0.02188 54 Ru -0.00070 0.00089 0.02278 55 Ru -0.00009 -0.01375 1.68987 56 Ru -0.00061 0.01948 -2.34989 57 Ru -0.00381 0.01777 0.19517 58 Ru 0.00142 0.02488 -0.30845 59 Ru 0.00058 0.02197 -0.00912 60 Ru 0.00254 0.00184 -0.00172 61 Ru -0.00917 -0.00571 -0.05391 62 Ru -0.00015 0.02052 1.70388 63 Ru -0.00025 0.03849 -2.31608 64 Ru -0.00067 -0.07344 0.14592 65 Ru 0.00020 -0.00485 -0.35503 66 Ru -0.00211 -0.01173 0.00258 67 Ru 0.00266 0.01479 0.00336 68 Ru 0.00514 0.00069 0.09324 69 O 0.00132 0.00713 -0.14407 70 O -0.01927 -0.00080 0.06596 71 O -0.00339 -0.00276 0.01106 72 Ni 0.00025 -0.00384 -0.01027 73 Ni -0.00359 0.00976 -0.01364 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196497 0.005557 20.154480 ( 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 -0.001331 -0.002122 23.389759 ( 0.0000, 0.0000, 0.0000) 9 O 3.195286 -0.004112 22.599538 ( 0.0000, 0.0000, 0.0000) 10 O 1.234368 1.551463 21.434763 ( 0.0000, 0.0000, 0.0000) 11 O 5.158410 1.552337 21.432929 ( 0.0000, 0.0000, 0.0000) 12 O 0.002911 0.061050 25.861542 ( 0.0000, 0.0000, 0.0000) 13 O 4.424205 1.519901 24.662687 ( 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 3.196242 3.113699 20.163386 ( 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 -0.001500 3.090307 23.380452 ( 0.0000, 0.0000, 0.0000) 23 O 3.196641 3.077538 22.746615 ( 0.0000, 0.0000, 0.0000) 24 O 1.251124 4.648285 21.424095 ( 0.0000, 0.0000, 0.0000) 25 O 5.141700 4.646937 21.422420 ( 0.0000, 0.0000, 0.0000) 26 O -0.013273 2.994007 25.850662 ( 0.0000, 0.0000, 0.0000) 27 O 4.417622 4.708373 24.602509 ( 0.0000, 0.0000, 0.0000) 28 O 1.971927 4.710969 24.600918 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196570 6.197945 20.164794 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010535 6.226048 23.310759 ( 0.0000, 0.0000, 0.0000) 38 O 3.195701 6.224388 22.664945 ( 0.0000, 0.0000, 0.0000) 39 O 1.243940 7.768893 21.405393 ( 0.0000, 0.0000, 0.0000) 40 O 5.145182 7.770803 21.401188 ( 0.0000, 0.0000, 0.0000) 41 O -0.010432 6.189704 25.716489 ( 0.0000, 0.0000, 0.0000) 42 O 4.399091 7.770280 24.716442 ( 0.0000, 0.0000, 0.0000) 43 O 1.985352 7.764373 24.711726 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002112 -0.006902 21.449730 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196144 1.586275 21.416660 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192470 -0.018081 24.452786 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002699 1.531479 24.786828 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000963 3.106677 21.462712 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196391 4.664327 21.452873 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196286 3.174993 24.814670 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001955 6.212222 21.455917 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195141 7.730438 21.408462 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193026 6.229411 24.996712 ( 0.0000, 0.0000, 0.0000) 69 O 3.192660 6.153905 26.673004 ( 0.0000, 0.0000, 0.0000) 70 O 3.192912 3.071886 26.509107 ( 0.0000, 0.0000, 0.0000) 71 O 1.964578 1.520458 24.663644 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005325 7.711522 24.594252 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003150 4.689898 24.583582 ( 0.0000, 0.0000, 1.1000) 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 17:47:55 -3.83 +inf -521.199314 2 1 +0.0021 iter: 2 17:48:58 -3.73 -2.83 -521.630957 3 1 +0.0177 iter: 3 17:50:00 -3.90 -2.25 -521.169969 3 1 +0.0004 iter: 4 17:51:03 -4.72 -3.53 -521.169050 2 1 -0.0011 iter: 5 17:52:05 -5.01 -3.69 -521.168075 3 1 +0.0084 iter: 6 17:53:08 -5.53 -3.80 -521.168306 2 1 +0.0087 iter: 7 17:54:10 -5.74 -3.74 -521.168087 2 1 +0.0090 iter: 8 17:55:12 -6.34 -3.79 -521.167922 2 1 +0.0091 iter: 9 17:56:15 -6.35 -4.03 -521.167879 2 1 +0.0091 Converged after 9 iterations. Dipole moment: (-56.496506, -47.944839, -0.351565) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.008718) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000093) 1 O ( 0.000000, 0.000000, -0.000047) 2 O ( 0.000000, 0.000000, -0.000109) 3 O ( 0.000000, 0.000000, -0.000110) 4 O ( 0.000000, 0.000000, 0.000025) 5 O ( 0.000000, 0.000000, 0.000160) 6 O ( 0.000000, 0.000000, -0.000034) 7 O ( 0.000000, 0.000000, -0.000031) 8 O ( 0.000000, 0.000000, -0.000678) 9 O ( 0.000000, 0.000000, -0.000210) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.003289) 13 O ( 0.000000, 0.000000, -0.000347) 14 O ( 0.000000, 0.000000, -0.000128) 15 O ( 0.000000, 0.000000, -0.000021) 16 O ( 0.000000, 0.000000, -0.000107) 17 O ( 0.000000, 0.000000, -0.000108) 18 O ( 0.000000, 0.000000, -0.000035) 19 O ( 0.000000, 0.000000, 0.000132) 20 O ( 0.000000, 0.000000, -0.000027) 21 O ( 0.000000, 0.000000, -0.000025) 22 O ( 0.000000, 0.000000, -0.000663) 23 O ( 0.000000, 0.000000, -0.000266) 24 O ( 0.000000, 0.000000, -0.000060) 25 O ( 0.000000, 0.000000, -0.000070) 26 O ( 0.000000, 0.000000, 0.000859) 27 O ( 0.000000, 0.000000, 0.000445) 28 O ( 0.000000, 0.000000, 0.000439) 29 O ( 0.000000, 0.000000, -0.000136) 30 O ( 0.000000, 0.000000, -0.000032) 31 O ( 0.000000, 0.000000, -0.000127) 32 O ( 0.000000, 0.000000, -0.000127) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000115) 35 O ( 0.000000, 0.000000, -0.000013) 36 O ( 0.000000, 0.000000, -0.000012) 37 O ( 0.000000, 0.000000, 0.000567) 38 O ( 0.000000, 0.000000, -0.000285) 39 O ( 0.000000, 0.000000, -0.000045) 40 O ( 0.000000, 0.000000, -0.000056) 41 O ( 0.000000, 0.000000, -0.000833) 42 O ( 0.000000, 0.000000, -0.000455) 43 O ( 0.000000, 0.000000, -0.000449) 44 O ( 0.000000, 0.000000, 0.000144) 45 O ( 0.000000, 0.000000, -0.000022) 46 O ( 0.000000, 0.000000, 0.000196) 47 Ru ( 0.000000, 0.000000, -0.001649) 48 Ru ( 0.000000, 0.000000, -0.000496) 49 Ru ( 0.000000, 0.000000, -0.000502) 50 Ru ( 0.000000, 0.000000, 0.001242) 51 Ru ( 0.000000, 0.000000, -0.002605) 52 Ru ( 0.000000, 0.000000, -0.000065) 53 Ru ( 0.000000, 0.000000, -0.007359) 54 Ru ( 0.000000, 0.000000, 0.004599) 55 Ru ( 0.000000, 0.000000, -0.001617) 56 Ru ( 0.000000, 0.000000, 0.000202) 57 Ru ( 0.000000, 0.000000, -0.000364) 58 Ru ( 0.000000, 0.000000, 0.000568) 59 Ru ( 0.000000, 0.000000, -0.001959) 60 Ru ( 0.000000, 0.000000, -0.001940) 61 Ru ( 0.000000, 0.000000, 0.002849) 62 Ru ( 0.000000, 0.000000, -0.001738) 63 Ru ( 0.000000, 0.000000, 0.001439) 64 Ru ( 0.000000, 0.000000, -0.000201) 65 Ru ( 0.000000, 0.000000, 0.000245) 66 Ru ( 0.000000, 0.000000, -0.002483) 67 Ru ( 0.000000, 0.000000, 0.001401) 68 Ru ( 0.000000, 0.000000, 0.001738) 69 O ( 0.000000, 0.000000, 0.000449) 70 O ( 0.000000, 0.000000, 0.001034) 71 O ( 0.000000, 0.000000, -0.000340) 72 Ni ( 0.000000, 0.000000, -0.003608) 73 Ni ( 0.000000, 0.000000, 0.018940) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.340166 Potential: -544.396708 External: +0.000000 XC: -384.882757 Entropy (-ST): -0.431964 Local: +23.987402 -------------------------- Free energy: -521.383861 Extrapolated: -521.167879 Dipole-layer corrected work functions: 5.700788, 6.767405 eV Spin contamination: 0.040772 electrons Fermi level: -6.23410 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31901 0.28177 -6.31519 0.27835 0 341 -6.28331 0.24265 -6.28257 0.24168 0 342 -6.24733 0.18859 -6.24699 0.18803 0 343 -6.16109 0.06281 -6.15996 0.06167 1 340 -6.30429 0.26760 -6.30409 0.26738 1 341 -6.23043 0.16056 -6.23094 0.16141 1 342 -6.21038 0.12787 -6.21123 0.12921 1 343 -6.16930 0.07162 -6.16950 0.07184 No gap Forces in eV/Ang: 0 O 0.00080 0.00988 -0.36365 1 O -0.00002 -0.03866 0.44732 2 O -0.46264 0.01598 -0.69224 3 O 0.46249 0.01595 -0.69181 4 O 0.00310 0.00762 -0.02874 5 O -0.00135 0.07440 0.48415 6 O 0.01387 0.00362 -0.05995 7 O -0.01462 0.00358 -0.06337 8 O -0.00747 0.02185 0.04063 9 O 0.01477 -0.05170 0.07761 10 O 0.01577 -0.05434 -0.00033 11 O -0.01969 -0.03188 -0.01674 12 O 0.00150 -0.03744 -0.03650 13 O -0.03304 -0.01795 0.03578 14 O -0.00083 -0.04093 -0.34479 15 O 0.00053 0.02315 0.49339 16 O -0.45790 -0.01063 -0.69718 17 O 0.45804 -0.01073 -0.69719 18 O 0.00900 -0.03698 -0.02010 19 O -0.00129 -0.06441 0.60509 20 O 0.01858 -0.01583 -0.05768 21 O -0.01932 -0.01433 -0.06027 22 O 0.00474 -0.03043 0.02401 23 O -0.00635 0.05867 -0.00582 24 O 0.00790 -0.01286 -0.02224 25 O 0.00045 -0.03200 -0.01506 26 O 0.01523 0.02902 -0.03093 27 O 0.00851 0.00575 -0.01966 28 O -0.00322 -0.00354 -0.02004 29 O 0.00031 0.02155 -0.33744 30 O 0.00029 0.00371 0.51175 31 O -0.46488 -0.00660 -0.69720 32 O 0.46503 -0.00623 -0.69757 33 O 0.00072 0.00530 -0.06580 34 O -0.00432 -0.07163 0.54377 35 O -0.02440 0.01391 -0.03128 36 O 0.02328 0.01261 -0.03284 37 O -0.00499 -0.01764 -0.02826 38 O 0.00226 -0.00433 -0.13299 39 O -0.00708 0.01555 -0.01580 40 O -0.01213 0.00943 -0.01527 41 O -0.00565 -0.00885 0.06232 42 O -0.00116 -0.02306 0.01896 43 O 0.01453 -0.01786 0.01543 44 O -0.00023 0.00648 1.35441 45 O 0.00008 0.01603 1.35662 46 O 0.00006 -0.02017 1.37770 47 Ru 0.00005 -0.00276 1.72969 48 Ru 0.00013 -0.04873 -2.33890 49 Ru 0.00066 0.02538 0.26671 50 Ru 0.00074 -0.00501 -0.29220 51 Ru -0.00063 0.01137 -0.01200 52 Ru 0.00584 0.00410 -0.02236 53 Ru 0.00936 -0.00553 0.00350 54 Ru 0.00149 0.00057 0.00623 55 Ru -0.00007 -0.01379 1.69571 56 Ru -0.00058 0.02043 -2.35336 57 Ru -0.00174 0.01204 0.19629 58 Ru 0.00103 0.02802 -0.30799 59 Ru -0.00668 0.00838 -0.01480 60 Ru 0.00433 0.00278 0.00628 61 Ru -0.01104 -0.01224 0.00884 62 Ru -0.00013 0.02058 1.71006 63 Ru -0.00013 0.03823 -2.32091 64 Ru -0.00076 -0.07061 0.14592 65 Ru 0.00000 -0.00742 -0.35421 66 Ru -0.00153 -0.02159 -0.00934 67 Ru 0.00633 -0.02622 -0.00909 68 Ru 0.00413 0.00958 -0.00561 69 O -0.00099 -0.00107 -0.04576 70 O -0.02009 0.00025 0.02211 71 O 0.01875 0.00777 0.01005 72 Ni -0.00197 -0.00139 0.01264 73 Ni -0.00178 -0.00667 0.00386 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197571 0.005107 20.142750 ( 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 -0.002611 0.007811 23.412626 ( 0.0000, 0.0000, 0.0000) 9 O 3.201577 -0.016058 22.627862 ( 0.0000, 0.0000, 0.0000) 10 O 1.235375 1.539054 21.442785 ( 0.0000, 0.0000, 0.0000) 11 O 5.156433 1.545694 21.434251 ( 0.0000, 0.0000, 0.0000) 12 O 0.002673 0.049461 25.854514 ( 0.0000, 0.0000, 0.0000) 13 O 4.415737 1.513677 24.674310 ( 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 3.199323 3.102854 20.164204 ( 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 -0.000679 3.079473 23.395920 ( 0.0000, 0.0000, 0.0000) 23 O 3.194680 3.094644 22.740295 ( 0.0000, 0.0000, 0.0000) 24 O 1.250337 4.646570 21.417244 ( 0.0000, 0.0000, 0.0000) 25 O 5.145078 4.639150 21.417604 ( 0.0000, 0.0000, 0.0000) 26 O -0.009329 3.007195 25.844448 ( 0.0000, 0.0000, 0.0000) 27 O 4.422337 4.710225 24.601552 ( 0.0000, 0.0000, 0.0000) 28 O 1.967692 4.715739 24.600185 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196420 6.206194 20.151664 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012621 6.223030 23.300566 ( 0.0000, 0.0000, 0.0000) 38 O 3.195043 6.223574 22.628126 ( 0.0000, 0.0000, 0.0000) 39 O 1.238803 7.774581 21.404536 ( 0.0000, 0.0000, 0.0000) 40 O 5.145659 7.775724 21.399238 ( 0.0000, 0.0000, 0.0000) 41 O -0.013030 6.188220 25.730624 ( 0.0000, 0.0000, 0.0000) 42 O 4.395867 7.757793 24.724882 ( 0.0000, 0.0000, 0.0000) 43 O 1.991282 7.755289 24.717513 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002800 -0.008923 21.449553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195867 1.579887 21.415921 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196718 -0.018170 24.448430 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001920 1.531425 24.784706 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000575 3.108466 21.459269 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196322 4.666951 21.449039 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195050 3.168769 24.808247 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000647 6.215038 21.455918 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194673 7.733466 21.411492 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193670 6.231048 25.008405 ( 0.0000, 0.0000, 0.0000) 69 O 3.192929 6.150768 26.633128 ( 0.0000, 0.0000, 0.0000) 70 O 3.190674 3.072242 26.530901 ( 0.0000, 0.0000, 0.0000) 71 O 1.970299 1.515980 24.668486 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003530 7.709529 24.590758 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004649 4.698131 24.579912 ( 0.0000, 0.0000, 1.1000) 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 17:58:31 -1.76 +inf -523.239661 3 1 +0.0249 iter: 2 17:59:33 -1.90 -1.96 -546.509437 3 1 +0.0019 iter: 3 18:00:36 -2.11 -1.42 -522.358926 4 1 +0.0220 iter: 4 18:01:38 -3.11 -2.09 -521.342675 3 1 +0.0178 iter: 5 18:02:42 -3.70 -2.54 -521.253917 3 1 +0.0187 iter: 6 18:03:44 -3.31 -2.64 -521.070820 3 1 +0.0217 iter: 7 18:04:46 -3.58 -2.86 -521.058620 3 1 +0.0217 iter: 8 18:05:49 -4.02 -2.94 -521.083255 3 1 +0.0242 iter: 9 18:06:51 -4.41 -2.70 -521.053028 3 1 +0.0220 iter: 10 18:07:54 -4.88 -3.01 -521.048685 2 1 +0.0222 iter: 11 18:08:56 -4.66 -3.07 -521.045357 2 1 +0.0222 iter: 12 18:09:59 -4.72 -3.12 -521.043037 2 1 +0.0227 iter: 13 18:11:01 -4.60 -3.16 -521.049366 3 1 +0.0250 iter: 14 18:12:03 -4.36 -2.98 -521.040646 2 1 +0.0256 iter: 15 18:13:06 -4.36 -3.21 -521.040771 2 1 +0.0270 iter: 16 18:14:08 -4.33 -3.22 -521.038253 3 1 +0.0229 iter: 17 18:15:11 -4.88 -3.48 -521.038535 2 1 +0.0267 iter: 18 18:16:13 -4.77 -3.39 -521.038130 2 1 +0.0175 iter: 19 18:17:16 -4.99 -3.47 -521.037431 2 1 +0.0149 iter: 20 18:18:18 -5.24 -3.58 -521.037384 2 1 +0.0177 iter: 21 18:19:20 -5.58 -3.51 -521.037181 2 1 +0.0101 iter: 22 18:20:23 -6.16 -3.64 -521.036966 2 1 +0.0133 iter: 23 18:21:25 -6.12 -3.69 -521.036841 2 1 +0.0027 iter: 24 18:22:27 -6.04 -3.74 -521.036696 2 1 +0.0072 iter: 25 18:23:30 -6.18 -3.76 -521.036758 2 1 -0.0026 iter: 26 18:24:32 -6.08 -3.75 -521.036485 2 1 +0.0026 iter: 27 18:25:35 -5.74 -3.84 -521.036366 2 1 -0.0089 iter: 28 18:26:38 -5.59 -3.97 -521.036274 2 1 -0.0010 iter: 29 18:27:40 -5.66 -4.01 -521.036415 2 1 -0.0135 iter: 30 18:28:43 -5.91 -3.93 -521.036259 2 1 -0.0014 iter: 31 18:29:45 -6.10 -4.14 -521.036283 2 1 -0.0168 Converged after 31 iterations. Dipole moment: (-56.492917, -46.855839, -0.339164) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.008137) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000042) 1 O ( 0.000000, 0.000000, -0.000385) 2 O ( 0.000000, 0.000000, -0.000080) 3 O ( 0.000000, 0.000000, -0.000081) 4 O ( 0.000000, 0.000000, 0.000042) 5 O ( 0.000000, 0.000000, 0.000121) 6 O ( 0.000000, 0.000000, -0.000051) 7 O ( 0.000000, 0.000000, -0.000047) 8 O ( 0.000000, 0.000000, -0.000448) 9 O ( 0.000000, 0.000000, -0.000160) 10 O ( 0.000000, 0.000000, 0.000034) 11 O ( 0.000000, 0.000000, 0.000030) 12 O ( 0.000000, 0.000000, 0.002696) 13 O ( 0.000000, 0.000000, -0.000328) 14 O ( 0.000000, 0.000000, -0.000045) 15 O ( 0.000000, 0.000000, -0.000452) 16 O ( 0.000000, 0.000000, -0.000055) 17 O ( 0.000000, 0.000000, -0.000055) 18 O ( 0.000000, 0.000000, 0.000047) 19 O ( 0.000000, 0.000000, 0.000113) 20 O ( 0.000000, 0.000000, -0.000026) 21 O ( 0.000000, 0.000000, -0.000024) 22 O ( 0.000000, 0.000000, -0.000511) 23 O ( 0.000000, 0.000000, -0.000324) 24 O ( 0.000000, 0.000000, -0.000055) 25 O ( 0.000000, 0.000000, -0.000069) 26 O ( 0.000000, 0.000000, -0.001168) 27 O ( 0.000000, 0.000000, 0.000606) 28 O ( 0.000000, 0.000000, 0.000598) 29 O ( 0.000000, 0.000000, -0.000088) 30 O ( 0.000000, 0.000000, -0.000335) 31 O ( 0.000000, 0.000000, -0.000089) 32 O ( 0.000000, 0.000000, -0.000090) 33 O ( 0.000000, 0.000000, -0.000037) 34 O ( 0.000000, 0.000000, 0.000134) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000924) 38 O ( 0.000000, 0.000000, -0.000095) 39 O ( 0.000000, 0.000000, -0.000026) 40 O ( 0.000000, 0.000000, -0.000026) 41 O ( 0.000000, 0.000000, -0.000414) 42 O ( 0.000000, 0.000000, -0.000339) 43 O ( 0.000000, 0.000000, -0.000322) 44 O ( 0.000000, 0.000000, -0.001445) 45 O ( 0.000000, 0.000000, -0.000399) 46 O ( 0.000000, 0.000000, -0.002232) 47 Ru ( 0.000000, 0.000000, -0.001049) 48 Ru ( 0.000000, 0.000000, 0.001568) 49 Ru ( 0.000000, 0.000000, 0.000117) 50 Ru ( 0.000000, 0.000000, 0.000848) 51 Ru ( 0.000000, 0.000000, -0.001545) 52 Ru ( 0.000000, 0.000000, 0.000199) 53 Ru ( 0.000000, 0.000000, -0.004921) 54 Ru ( 0.000000, 0.000000, -0.001517) 55 Ru ( 0.000000, 0.000000, -0.001460) 56 Ru ( 0.000000, 0.000000, -0.005028) 57 Ru ( 0.000000, 0.000000, -0.000028) 58 Ru ( 0.000000, 0.000000, 0.000466) 59 Ru ( 0.000000, 0.000000, -0.001480) 60 Ru ( 0.000000, 0.000000, -0.001596) 61 Ru ( 0.000000, 0.000000, 0.004590) 62 Ru ( 0.000000, 0.000000, -0.000130) 63 Ru ( 0.000000, 0.000000, -0.012950) 64 Ru ( 0.000000, 0.000000, 0.000355) 65 Ru ( 0.000000, 0.000000, -0.000091) 66 Ru ( 0.000000, 0.000000, -0.002882) 67 Ru ( 0.000000, 0.000000, 0.001458) 68 Ru ( 0.000000, 0.000000, 0.001678) 69 O ( 0.000000, 0.000000, 0.000377) 70 O ( 0.000000, 0.000000, 0.001966) 71 O ( 0.000000, 0.000000, -0.000310) 72 Ni ( 0.000000, 0.000000, -0.004380) 73 Ni ( 0.000000, 0.000000, 0.025517) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.146095 Potential: -548.267176 External: +0.000000 XC: -385.617464 Entropy (-ST): -0.435427 Local: +23.919976 -------------------------- Free energy: -521.253997 Extrapolated: -521.036283 Dipole-layer corrected work functions: 5.700526, 6.729520 eV Spin contamination: 0.054235 electrons Fermi level: -6.21502 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30044 0.28221 -6.29689 0.27906 0 341 -6.26231 0.24008 -6.26366 0.24189 0 342 -6.22034 0.17552 -6.22028 0.17542 0 343 -6.14345 0.06429 -6.14380 0.06465 1 340 -6.28159 0.26368 -6.28452 0.26686 1 341 -6.21300 0.16329 -6.21368 0.16442 1 342 -6.19611 0.13551 -6.19818 0.13885 1 343 -6.14747 0.06857 -6.14938 0.07067 No gap Forces in eV/Ang: 0 O 0.00079 0.01236 -0.36192 1 O -0.00104 -0.04527 0.45434 2 O -0.46140 0.01538 -0.69392 3 O 0.46086 0.01491 -0.69389 4 O -0.01519 0.04450 0.22108 5 O -0.00209 0.07194 0.48832 6 O 0.02192 0.00496 -0.07208 7 O -0.02064 0.00523 -0.07287 8 O -0.01919 -0.20678 -0.40643 9 O -0.01331 0.15042 -0.76550 10 O 0.00034 0.14778 -0.08827 11 O 0.03227 0.07136 -0.03703 12 O 0.00118 0.07610 0.04910 13 O 0.13547 0.11601 -0.03560 14 O -0.00114 -0.04615 -0.34135 15 O -0.00196 0.03390 0.49546 16 O -0.45545 -0.01117 -0.69684 17 O 0.45570 -0.01101 -0.69728 18 O -0.03161 0.06121 -0.04346 19 O 0.00172 -0.07938 0.59776 20 O 0.01920 -0.02550 -0.05078 21 O -0.01945 -0.02387 -0.05242 22 O -0.00727 0.15027 -0.37219 23 O 0.00887 -0.17185 0.06708 24 O 0.01659 0.06110 0.03474 25 O -0.06517 0.16673 0.02600 26 O -0.00029 -0.13763 -0.04289 27 O -0.14698 0.02902 -0.03147 28 O 0.10598 -0.03167 -0.03167 29 O 0.00063 0.02547 -0.33644 30 O 0.00026 -0.00353 0.49951 31 O -0.46161 -0.00477 -0.69737 32 O 0.46187 -0.00408 -0.69811 33 O 0.00108 -0.02148 0.23134 34 O -0.00254 -0.05287 0.53641 35 O -0.00767 0.01808 -0.04324 36 O 0.00700 0.01647 -0.04326 37 O 0.01073 0.07385 0.23572 38 O 0.00765 0.00328 0.36503 39 O 0.12263 -0.03656 0.00618 40 O -0.03955 -0.04242 0.00505 41 O 0.05254 0.06860 -0.16857 42 O 0.15583 0.17428 -0.06528 43 O -0.14900 0.14270 -0.05947 44 O -0.00091 0.00994 1.35435 45 O 0.00006 0.01307 1.35988 46 O -0.00053 -0.01953 1.38255 47 Ru -0.00002 -0.00253 1.72847 48 Ru 0.00168 -0.04775 -2.34296 49 Ru 0.00375 0.04134 0.19545 50 Ru -0.00344 -0.00538 -0.28054 51 Ru -0.03506 0.11955 0.11640 52 Ru 0.01823 0.04998 0.03928 53 Ru -0.06546 -0.17338 0.68043 54 Ru -0.00620 0.09501 0.20645 55 Ru 0.00013 -0.01352 1.69448 56 Ru -0.00040 0.02664 -2.35122 57 Ru 0.01026 -0.04255 0.21881 58 Ru -0.00136 0.03815 -0.30622 59 Ru 0.00102 -0.24542 0.14975 60 Ru 0.03777 -0.12434 -0.22740 61 Ru -0.01880 -0.02964 0.96877 62 Ru 0.00002 0.01994 1.70249 63 Ru 0.00109 0.03034 -2.32818 64 Ru -0.00080 -0.03060 0.06739 65 Ru -0.00130 -0.02277 -0.34257 66 Ru -0.04547 -0.13108 -0.20387 67 Ru 0.00247 -0.04564 -0.32856 68 Ru 0.00076 -0.14851 -2.26782 69 O -0.00360 -0.12139 2.55691 70 O -0.00622 0.12061 -0.95244 71 O -0.04955 0.10520 -0.04066 72 Ni -0.02235 -0.05498 0.21783 73 Ni 0.02228 -0.15528 0.16791 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196609 0.005495 20.153356 ( 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 -0.001539 -0.001004 23.391378 ( 0.0000, 0.0000, 0.0000) 9 O 3.195983 -0.004946 22.601445 ( 0.0000, 0.0000, 0.0000) 10 O 1.234617 1.550404 21.435028 ( 0.0000, 0.0000, 0.0000) 11 O 5.158088 1.551735 21.432635 ( 0.0000, 0.0000, 0.0000) 12 O 0.002932 0.060086 25.860709 ( 0.0000, 0.0000, 0.0000) 13 O 4.423372 1.519634 24.664171 ( 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 3.196563 3.112722 20.163161 ( 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 -0.001424 3.089213 23.381394 ( 0.0000, 0.0000, 0.0000) 23 O 3.196454 3.079143 22.745850 ( 0.0000, 0.0000, 0.0000) 24 O 1.251087 4.648081 21.423420 ( 0.0000, 0.0000, 0.0000) 25 O 5.141957 4.646270 21.421976 ( 0.0000, 0.0000, 0.0000) 26 O -0.012796 2.995391 25.849787 ( 0.0000, 0.0000, 0.0000) 27 O 4.417909 4.708566 24.602234 ( 0.0000, 0.0000, 0.0000) 28 O 1.971533 4.711265 24.600701 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196581 6.198451 20.163654 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010650 6.225747 23.309832 ( 0.0000, 0.0000, 0.0000) 38 O 3.195618 6.224340 22.661844 ( 0.0000, 0.0000, 0.0000) 39 O 1.243633 7.769493 21.405105 ( 0.0000, 0.0000, 0.0000) 40 O 5.145115 7.771177 21.400879 ( 0.0000, 0.0000, 0.0000) 41 O -0.010648 6.189605 25.717814 ( 0.0000, 0.0000, 0.0000) 42 O 4.398982 7.769297 24.717020 ( 0.0000, 0.0000, 0.0000) 43 O 1.985909 7.763818 24.712126 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002186 -0.007086 21.449771 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196142 1.585724 21.416532 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192815 -0.018277 24.452633 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002646 1.531475 24.786969 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000897 3.106680 21.462484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196403 4.664360 21.452371 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196098 3.174427 24.814306 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001888 6.212376 21.455799 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195098 7.730634 21.408400 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193137 6.229502 24.997193 ( 0.0000, 0.0000, 0.0000) 69 O 3.192642 6.153550 26.670046 ( 0.0000, 0.0000, 0.0000) 70 O 3.192582 3.072707 26.511316 ( 0.0000, 0.0000, 0.0000) 71 O 1.965210 1.520387 24.664300 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005193 7.711323 24.594028 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003266 4.690516 24.583363 ( 0.0000, 0.0000, 1.1000) 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 18:32:01 -1.74 +inf -526.224190 3 1 +0.0037 iter: 2 18:33:03 -1.51 -1.76 -587.906540 35 1 +0.0254 iter: 3 18:34:06 -1.82 -1.28 -522.793894 35 1 +0.0286 iter: 4 18:35:08 -2.30 -2.03 -521.390914 3 1 +0.0100 iter: 5 18:36:10 -3.01 -2.51 -521.289553 3 1 +0.0074 iter: 6 18:37:13 -3.23 -2.62 -521.211067 2 1 -0.0074 iter: 7 18:38:15 -3.80 -2.81 -521.198662 3 1 +0.0070 iter: 8 18:39:18 -3.83 -2.89 -521.230787 3 1 +0.0166 iter: 9 18:40:20 -4.29 -2.66 -521.184239 3 1 +0.0056 iter: 10 18:41:23 -4.73 -3.04 -521.181288 2 1 -0.0001 iter: 11 18:42:25 -4.56 -3.07 -521.175999 2 1 +0.0167 iter: 12 18:43:27 -4.56 -3.15 -521.178872 2 1 +0.0226 iter: 13 18:44:30 -4.78 -3.01 -521.173951 3 1 +0.0263 iter: 14 18:45:32 -4.57 -3.16 -521.170450 2 1 +0.0304 iter: 15 18:46:34 -4.35 -3.31 -521.169101 2 1 +0.0233 iter: 16 18:47:37 -4.39 -3.37 -521.172478 2 1 +0.0199 iter: 17 18:48:39 -4.69 -3.16 -521.168342 3 1 +0.0268 iter: 18 18:49:41 -4.84 -3.41 -521.167346 2 1 +0.0282 iter: 19 18:50:44 -4.76 -3.55 -521.167172 2 1 +0.0214 iter: 20 18:51:47 -5.04 -3.57 -521.167709 2 1 +0.0181 iter: 21 18:52:49 -5.76 -3.45 -521.167125 2 1 +0.0106 iter: 22 18:53:52 -5.85 -3.58 -521.166923 2 1 +0.0088 iter: 23 18:54:54 -5.71 -3.66 -521.166848 2 1 +0.0118 iter: 24 18:55:56 -5.87 -3.69 -521.166931 2 1 +0.0137 iter: 25 18:56:59 -6.22 -3.61 -521.167054 2 1 +0.0162 iter: 26 18:58:01 -5.97 -3.62 -521.166642 2 1 +0.0162 iter: 27 18:59:04 -5.75 -3.79 -521.166573 2 1 +0.0167 iter: 28 19:00:06 -5.65 -3.83 -521.166601 2 1 +0.0179 iter: 29 19:01:09 -5.97 -3.75 -521.167047 2 1 +0.0149 iter: 30 19:02:11 -5.72 -3.65 -521.166427 2 1 +0.0145 iter: 31 19:03:13 -5.56 -4.01 -521.166415 2 1 +0.0151 iter: 32 19:04:16 -5.71 -4.05 -521.166423 2 1 +0.0129 iter: 33 19:05:18 -6.11 -4.00 -521.166977 2 1 +0.0167 Converged after 33 iterations. Dipole moment: (-56.503347, -47.883187, -0.353542) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.015694) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000091) 1 O ( 0.000000, 0.000000, -0.000012) 2 O ( 0.000000, 0.000000, -0.000067) 3 O ( 0.000000, 0.000000, -0.000068) 4 O ( 0.000000, 0.000000, 0.000046) 5 O ( 0.000000, 0.000000, 0.000168) 6 O ( 0.000000, 0.000000, -0.000035) 7 O ( 0.000000, 0.000000, -0.000032) 8 O ( 0.000000, 0.000000, -0.000745) 9 O ( 0.000000, 0.000000, -0.000169) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.003613) 13 O ( 0.000000, 0.000000, -0.000322) 14 O ( 0.000000, 0.000000, -0.000131) 15 O ( 0.000000, 0.000000, 0.000016) 16 O ( 0.000000, 0.000000, -0.000045) 17 O ( 0.000000, 0.000000, -0.000046) 18 O ( 0.000000, 0.000000, -0.000028) 19 O ( 0.000000, 0.000000, 0.000130) 20 O ( 0.000000, 0.000000, -0.000026) 21 O ( 0.000000, 0.000000, -0.000024) 22 O ( 0.000000, 0.000000, -0.000651) 23 O ( 0.000000, 0.000000, -0.000251) 24 O ( 0.000000, 0.000000, -0.000053) 25 O ( 0.000000, 0.000000, -0.000065) 26 O ( 0.000000, 0.000000, 0.001437) 27 O ( 0.000000, 0.000000, 0.000467) 28 O ( 0.000000, 0.000000, 0.000463) 29 O ( 0.000000, 0.000000, -0.000107) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, -0.000053) 32 O ( 0.000000, 0.000000, -0.000054) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000099) 35 O ( 0.000000, 0.000000, -0.000010) 36 O ( 0.000000, 0.000000, -0.000009) 37 O ( 0.000000, 0.000000, 0.000578) 38 O ( 0.000000, 0.000000, -0.000287) 39 O ( 0.000000, 0.000000, -0.000046) 40 O ( 0.000000, 0.000000, -0.000058) 41 O ( 0.000000, 0.000000, -0.000959) 42 O ( 0.000000, 0.000000, -0.000454) 43 O ( 0.000000, 0.000000, -0.000448) 44 O ( 0.000000, 0.000000, 0.000218) 45 O ( 0.000000, 0.000000, 0.000128) 46 O ( 0.000000, 0.000000, 0.000257) 47 Ru ( 0.000000, 0.000000, -0.001000) 48 Ru ( 0.000000, 0.000000, 0.000181) 49 Ru ( 0.000000, 0.000000, -0.000398) 50 Ru ( 0.000000, 0.000000, 0.001164) 51 Ru ( 0.000000, 0.000000, -0.002739) 52 Ru ( 0.000000, 0.000000, 0.000093) 53 Ru ( 0.000000, 0.000000, -0.006722) 54 Ru ( 0.000000, 0.000000, 0.006712) 55 Ru ( 0.000000, 0.000000, -0.001338) 56 Ru ( 0.000000, 0.000000, 0.000600) 57 Ru ( 0.000000, 0.000000, -0.000242) 58 Ru ( 0.000000, 0.000000, 0.000446) 59 Ru ( 0.000000, 0.000000, -0.002195) 60 Ru ( 0.000000, 0.000000, -0.001794) 61 Ru ( 0.000000, 0.000000, 0.002676) 62 Ru ( 0.000000, 0.000000, -0.000547) 63 Ru ( 0.000000, 0.000000, 0.001253) 64 Ru ( 0.000000, 0.000000, -0.000138) 65 Ru ( 0.000000, 0.000000, 0.000170) 66 Ru ( 0.000000, 0.000000, -0.002154) 67 Ru ( 0.000000, 0.000000, 0.001060) 68 Ru ( 0.000000, 0.000000, 0.001573) 69 O ( 0.000000, 0.000000, 0.000364) 70 O ( 0.000000, 0.000000, 0.000935) 71 O ( 0.000000, 0.000000, -0.000317) 72 Ni ( 0.000000, 0.000000, -0.005020) 73 Ni ( 0.000000, 0.000000, 0.019621) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.717057 Potential: -544.726637 External: +0.000000 XC: -384.930994 Entropy (-ST): -0.432186 Local: +23.989690 -------------------------- Free energy: -521.383070 Extrapolated: -521.166977 Dipole-layer corrected work functions: 5.697461, 6.770076 eV Spin contamination: 0.036642 electrons Fermi level: -6.23377 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31738 0.28062 -6.31347 0.27706 0 341 -6.28361 0.24348 -6.28184 0.24114 0 342 -6.24575 0.18654 -6.24528 0.18576 0 343 -6.16189 0.06397 -6.16067 0.06272 1 340 -6.30604 0.26977 -6.30523 0.26893 1 341 -6.23269 0.16487 -6.23286 0.16516 1 342 -6.21072 0.12893 -6.21126 0.12978 1 343 -6.16844 0.07102 -6.16846 0.07105 No gap Forces in eV/Ang: 0 O 0.00094 0.00985 -0.35782 1 O -0.00010 -0.04038 0.45964 2 O -0.45751 0.01585 -0.69320 3 O 0.45724 0.01581 -0.69288 4 O -0.00427 -0.00604 0.06420 5 O 0.00016 0.07695 0.47417 6 O 0.01936 0.00412 -0.06886 7 O -0.02148 0.00601 -0.06713 8 O -0.00578 -0.02219 -0.06777 9 O -0.00202 -0.01106 -0.06448 10 O 0.00680 -0.02580 -0.00050 11 O -0.00400 -0.02393 0.00057 12 O 0.00038 0.01847 0.00004 13 O 0.00197 0.00316 0.03808 14 O -0.00012 -0.04111 -0.33815 15 O 0.00019 0.02455 0.49879 16 O -0.45279 -0.01077 -0.69824 17 O 0.45288 -0.01086 -0.69832 18 O -0.00695 0.01808 -0.01428 19 O 0.00658 -0.07031 0.59618 20 O 0.01428 -0.01763 -0.05038 21 O -0.01571 -0.01937 -0.05111 22 O 0.00304 -0.00276 -0.05659 23 O -0.00482 0.00158 -0.00045 24 O 0.01774 -0.01692 -0.01164 25 O -0.01779 -0.00231 -0.00740 26 O 0.00792 -0.02736 -0.01567 27 O -0.03161 0.01829 -0.05576 28 O 0.03244 0.00389 -0.05562 29 O 0.00029 0.02250 -0.33287 30 O 0.00033 0.00427 0.51995 31 O -0.45946 -0.00618 -0.69740 32 O 0.45957 -0.00585 -0.69785 33 O 0.00234 -0.01941 -0.03275 34 O -0.00588 -0.07208 0.55274 35 O -0.02225 0.01418 -0.03969 36 O 0.02113 0.01420 -0.04008 37 O -0.00314 0.00835 0.04900 38 O 0.00574 -0.01522 0.01886 39 O 0.01318 0.02130 0.00160 40 O -0.01498 0.01282 0.00135 41 O 0.00054 0.00364 -0.00070 42 O 0.03150 0.01267 -0.02836 43 O -0.02264 0.00701 -0.03083 44 O -0.00015 0.00672 1.37588 45 O 0.00007 0.01713 1.37727 46 O 0.00003 -0.02127 1.39731 47 Ru -0.00001 -0.00305 1.72016 48 Ru 0.00044 -0.04841 -2.30602 49 Ru -0.00117 0.02231 0.24375 50 Ru 0.00390 -0.00323 -0.28538 51 Ru -0.00387 0.01622 0.03614 52 Ru -0.00173 -0.00879 0.01470 53 Ru 0.00470 -0.00628 0.05458 54 Ru -0.00307 0.01771 0.10845 55 Ru -0.00008 -0.01396 1.68514 56 Ru -0.00046 0.01892 -2.32157 57 Ru -0.00553 0.02058 0.20250 58 Ru 0.00256 0.02582 -0.30102 59 Ru 0.00723 -0.01352 0.02650 60 Ru 0.00566 -0.03378 -0.02067 61 Ru -0.00938 -0.00385 0.14980 62 Ru -0.00020 0.02079 1.69898 63 Ru 0.00005 0.03932 -2.28629 64 Ru 0.00012 -0.07585 0.14082 65 Ru 0.00037 -0.00625 -0.35273 66 Ru -0.01051 -0.02914 -0.00587 67 Ru 0.00284 0.03020 -0.02630 68 Ru 0.00278 -0.05050 -0.20427 69 O -0.00403 -0.02662 0.22939 70 O -0.01674 -0.01986 -0.14823 71 O -0.00038 0.01251 0.02484 72 Ni -0.00279 -0.02178 0.01092 73 Ni -0.00033 -0.00464 0.00172 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196459 0.005293 20.155120 ( 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 -0.001425 -0.001811 23.388976 ( 0.0000, 0.0000, 0.0000) 9 O 3.195375 -0.004143 22.598735 ( 0.0000, 0.0000, 0.0000) 10 O 1.234553 1.551117 21.434419 ( 0.0000, 0.0000, 0.0000) 11 O 5.158269 1.552008 21.432637 ( 0.0000, 0.0000, 0.0000) 12 O 0.003032 0.061492 25.861715 ( 0.0000, 0.0000, 0.0000) 13 O 4.423903 1.520275 24.663837 ( 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 3.196197 3.114051 20.163065 ( 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 -0.001494 3.089793 23.379799 ( 0.0000, 0.0000, 0.0000) 23 O 3.196589 3.077848 22.746391 ( 0.0000, 0.0000, 0.0000) 24 O 1.251284 4.647917 21.423983 ( 0.0000, 0.0000, 0.0000) 25 O 5.141590 4.646752 21.422407 ( 0.0000, 0.0000, 0.0000) 26 O -0.013093 2.994090 25.850635 ( 0.0000, 0.0000, 0.0000) 27 O 4.417354 4.708658 24.601608 ( 0.0000, 0.0000, 0.0000) 28 O 1.972096 4.711070 24.600079 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196626 6.197350 20.164248 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010438 6.225872 23.311329 ( 0.0000, 0.0000, 0.0000) 38 O 3.195717 6.224122 22.665268 ( 0.0000, 0.0000, 0.0000) 39 O 1.243997 7.769258 21.405301 ( 0.0000, 0.0000, 0.0000) 40 O 5.145064 7.770897 21.401171 ( 0.0000, 0.0000, 0.0000) 41 O -0.010416 6.189715 25.716387 ( 0.0000, 0.0000, 0.0000) 42 O 4.399371 7.770283 24.715822 ( 0.0000, 0.0000, 0.0000) 43 O 1.985360 7.764505 24.711153 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002123 -0.007036 21.450122 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196104 1.586260 21.416800 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192424 -0.018134 24.452842 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002749 1.531451 24.787906 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000796 3.106367 21.463128 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196403 4.663669 21.452890 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196178 3.174861 24.815194 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002086 6.212101 21.456146 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195139 7.730602 21.408155 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193103 6.228972 24.996065 ( 0.0000, 0.0000, 0.0000) 69 O 3.192530 6.153607 26.673558 ( 0.0000, 0.0000, 0.0000) 70 O 3.192574 3.072681 26.508890 ( 0.0000, 0.0000, 0.0000) 71 O 1.964823 1.520992 24.664414 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005347 7.711475 24.594224 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003147 4.689745 24.583600 ( 0.0000, 0.0000, 1.1000) 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 19:07:34 -2.18 +inf -554.635443 3 1 +0.0004 iter: 2 19:08:36 -0.78 -1.38 -818.182444 36 1 +0.0002 iter: 3 19:09:39 -1.31 -0.96 -535.655085 38 1 -0.0049 iter: 4 19:10:41 -1.61 -1.56 -522.682808 4 1 -0.0028 iter: 5 19:11:43 -1.62 -2.08 -522.955464 3 1 +0.0031 iter: 6 19:12:46 -2.45 -1.96 -521.292358 3 1 +0.0001 iter: 7 19:13:48 -2.71 -2.59 -521.256344 2 1 +0.0006 iter: 8 19:14:51 -2.86 -2.67 -521.186015 2 1 +0.0015 iter: 9 19:15:53 -3.18 -2.99 -521.175206 3 1 +0.0020 iter: 10 19:16:55 -3.44 -3.18 -521.188372 3 1 +0.0022 iter: 11 19:17:58 -3.71 -2.92 -521.170934 3 1 +0.0024 iter: 12 19:19:00 -4.00 -3.36 -521.170747 2 1 +0.0027 iter: 13 19:20:02 -4.29 -3.37 -521.170908 2 1 +0.0018 iter: 14 19:21:05 -4.56 -3.38 -521.171060 3 1 +0.0010 iter: 15 19:22:08 -4.86 -3.41 -521.170512 2 1 +0.0010 iter: 16 19:23:10 -5.08 -3.47 -521.169788 3 1 +0.0011 iter: 17 19:24:12 -5.23 -3.60 -521.169125 3 1 +0.0010 iter: 18 19:25:15 -5.25 -3.72 -521.168634 3 1 +0.0012 iter: 19 19:26:17 -5.68 -3.81 -521.170059 2 1 +0.0014 iter: 20 19:27:20 -5.66 -3.45 -521.168151 3 1 +0.0015 iter: 21 19:28:22 -5.91 -3.91 -521.167985 2 1 +0.0016 iter: 22 19:29:24 -6.09 -3.95 -521.167805 2 1 +0.0013 iter: 23 19:30:27 -6.35 -4.02 -521.167878 2 1 +0.0014 Converged after 23 iterations. Dipole moment: (-56.514284, -47.963760, -0.354283) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001263) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000010) 1 O ( 0.000000, 0.000000, -0.000008) 2 O ( 0.000000, 0.000000, -0.000008) 3 O ( 0.000000, 0.000000, -0.000008) 4 O ( 0.000000, 0.000000, 0.000006) 5 O ( 0.000000, 0.000000, 0.000030) 6 O ( 0.000000, 0.000000, -0.000007) 7 O ( 0.000000, 0.000000, -0.000007) 8 O ( 0.000000, 0.000000, -0.000132) 9 O ( 0.000000, 0.000000, -0.000035) 10 O ( 0.000000, 0.000000, -0.000008) 11 O ( 0.000000, 0.000000, -0.000008) 12 O ( 0.000000, 0.000000, 0.000616) 13 O ( 0.000000, 0.000000, -0.000059) 14 O ( 0.000000, 0.000000, -0.000017) 15 O ( 0.000000, 0.000000, -0.000009) 16 O ( 0.000000, 0.000000, -0.000009) 17 O ( 0.000000, 0.000000, -0.000009) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, 0.000026) 20 O ( 0.000000, 0.000000, -0.000006) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, -0.000118) 23 O ( 0.000000, 0.000000, -0.000037) 24 O ( 0.000000, 0.000000, -0.000013) 25 O ( 0.000000, 0.000000, -0.000015) 26 O ( 0.000000, 0.000000, 0.000221) 27 O ( 0.000000, 0.000000, 0.000073) 28 O ( 0.000000, 0.000000, 0.000072) 29 O ( 0.000000, 0.000000, -0.000020) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000012) 32 O ( 0.000000, 0.000000, -0.000012) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, 0.000021) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000081) 38 O ( 0.000000, 0.000000, -0.000056) 39 O ( 0.000000, 0.000000, -0.000018) 40 O ( 0.000000, 0.000000, -0.000020) 41 O ( 0.000000, 0.000000, -0.000109) 42 O ( 0.000000, 0.000000, -0.000078) 43 O ( 0.000000, 0.000000, -0.000078) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000024) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000149) 48 Ru ( 0.000000, 0.000000, 0.000071) 49 Ru ( 0.000000, 0.000000, -0.000134) 50 Ru ( 0.000000, 0.000000, 0.000258) 51 Ru ( 0.000000, 0.000000, -0.000856) 52 Ru ( 0.000000, 0.000000, 0.000114) 53 Ru ( 0.000000, 0.000000, -0.001272) 54 Ru ( 0.000000, 0.000000, 0.001114) 55 Ru ( 0.000000, 0.000000, -0.000181) 56 Ru ( 0.000000, 0.000000, 0.000062) 57 Ru ( 0.000000, 0.000000, -0.000049) 58 Ru ( 0.000000, 0.000000, 0.000098) 59 Ru ( 0.000000, 0.000000, -0.000328) 60 Ru ( 0.000000, 0.000000, -0.000576) 61 Ru ( 0.000000, 0.000000, 0.000359) 62 Ru ( 0.000000, 0.000000, -0.000174) 63 Ru ( 0.000000, 0.000000, -0.000092) 64 Ru ( 0.000000, 0.000000, -0.000028) 65 Ru ( 0.000000, 0.000000, 0.000079) 66 Ru ( 0.000000, 0.000000, -0.000384) 67 Ru ( 0.000000, 0.000000, 0.000378) 68 Ru ( 0.000000, 0.000000, 0.000248) 69 O ( 0.000000, 0.000000, 0.000052) 70 O ( 0.000000, 0.000000, 0.000102) 71 O ( 0.000000, 0.000000, -0.000058) 72 Ni ( 0.000000, 0.000000, -0.000714) 73 Ni ( 0.000000, 0.000000, 0.003016) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.895242 Potential: -544.957978 External: +0.000000 XC: -384.864764 Entropy (-ST): -0.432606 Local: +23.975924 -------------------------- Free energy: -521.384181 Extrapolated: -521.167878 Dipole-layer corrected work functions: 5.697282, 6.772146 eV Spin contamination: 0.007124 electrons Fermi level: -6.23471 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31764 0.28001 -6.31704 0.27947 0 341 -6.28378 0.24245 -6.28361 0.24223 0 342 -6.24796 0.18861 -6.24791 0.18853 0 343 -6.16235 0.06347 -6.16213 0.06325 1 340 -6.30559 0.26832 -6.30555 0.26828 1 341 -6.23196 0.16208 -6.23201 0.16216 1 342 -6.21126 0.12827 -6.21142 0.12853 1 343 -6.16994 0.07164 -6.16998 0.07169 No gap Forces in eV/Ang: 0 O 0.00086 0.00810 -0.36347 1 O -0.00002 -0.03964 0.44094 2 O -0.46980 0.01606 -0.66854 3 O 0.46963 0.01601 -0.66819 4 O 0.00160 -0.00147 -0.00522 5 O -0.00104 0.07227 0.47341 6 O 0.01278 0.00305 -0.05706 7 O -0.01375 0.00326 -0.06019 8 O -0.00380 -0.00901 -0.02390 9 O 0.00298 -0.00238 -0.01362 10 O -0.00230 -0.01018 -0.00881 11 O -0.00059 -0.00759 -0.01291 12 O 0.00009 -0.01010 -0.01888 13 O 0.00182 -0.00747 0.00737 14 O -0.00067 -0.03980 -0.34465 15 O 0.00056 0.02426 0.48341 16 O -0.46492 -0.01079 -0.67375 17 O 0.46507 -0.01090 -0.67377 18 O 0.00279 -0.00328 -0.00856 19 O -0.00069 -0.06258 0.58994 20 O 0.01667 -0.01644 -0.05646 21 O -0.01757 -0.01548 -0.05895 22 O 0.00419 0.01237 -0.01478 23 O -0.00200 -0.00850 -0.00200 24 O -0.00321 0.00088 0.00111 25 O 0.00150 0.00278 0.00297 26 O 0.00837 0.00191 -0.02948 27 O 0.00027 -0.00201 -0.00923 28 O -0.00083 -0.01730 -0.00993 29 O 0.00033 0.02168 -0.33833 30 O 0.00028 0.00334 0.50384 31 O -0.47241 -0.00650 -0.67311 32 O 0.47252 -0.00614 -0.67347 33 O 0.00025 -0.00919 0.00896 34 O -0.00379 -0.07222 0.54529 35 O -0.02621 0.01443 -0.02811 36 O 0.02507 0.01339 -0.02959 37 O -0.00229 -0.00597 -0.00374 38 O 0.00294 0.00316 0.01252 39 O 0.00719 -0.00621 -0.00467 40 O -0.00742 -0.00959 -0.00223 41 O -0.00290 0.00270 0.02790 42 O 0.01910 0.01512 0.01119 43 O -0.01067 0.01499 0.01074 44 O -0.00021 0.00631 1.38965 45 O 0.00010 0.01636 1.39268 46 O 0.00006 -0.01998 1.41318 47 Ru 0.00006 -0.00308 1.77044 48 Ru 0.00007 -0.04799 -2.30653 49 Ru 0.00015 0.02387 0.27001 50 Ru 0.00127 -0.00411 -0.29134 51 Ru -0.00357 0.01267 -0.00714 52 Ru 0.00527 -0.00149 -0.01535 53 Ru 0.01750 -0.01189 -0.00311 54 Ru 0.00037 0.00275 0.01747 55 Ru -0.00004 -0.01362 1.73563 56 Ru -0.00061 0.02003 -2.32103 57 Ru -0.00290 0.01463 0.19824 58 Ru 0.00143 0.02487 -0.30471 59 Ru -0.00720 0.01142 -0.01498 60 Ru 0.00420 0.02107 -0.00285 61 Ru -0.01200 0.00263 0.03182 62 Ru -0.00013 0.02069 1.75097 63 Ru -0.00015 0.03800 -2.28734 64 Ru -0.00052 -0.07188 0.14360 65 Ru 0.00025 -0.00480 -0.35102 66 Ru 0.00207 -0.02199 0.00014 67 Ru 0.00273 -0.03272 0.00372 68 Ru 0.00428 0.01308 -0.00591 69 O -0.00037 0.00774 0.04668 70 O -0.01572 -0.00129 -0.02327 71 O -0.00094 0.00169 -0.00504 72 Ni -0.00136 -0.00972 0.01529 73 Ni -0.00164 0.00301 0.00518 Writing to Ni-AC6-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 34.746 34.745 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 566.158 566.158 1.1% | Hamiltonian: 24.000 0.015 0.0% | Atomic: 0.020 0.019 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.023 0.023 0.0% | Communicate: 11.204 11.204 0.0% | Hartree integrate/restrict: 0.256 0.256 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.082 2.123 0.0% | Communicate bwd 0: 0.725 0.725 0.0% | Communicate bwd 1: 0.821 0.821 0.0% | Communicate fwd 0: 0.663 0.663 0.0% | Communicate fwd 1: 0.839 0.839 0.0% | fft: 0.434 0.434 0.0% | fft2: 0.478 0.478 0.0% | XC 3D grid: 6.378 6.378 0.0% | vbar: 0.022 0.022 0.0% | LCAO initialization: 12.677 1.057 0.0% | LCAO eigensolver: 2.743 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.659 1.659 0.0% | Orbital Layouts: 1.067 1.067 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.010 0.010 0.0% | LCAO to grid: 7.580 7.580 0.0% | Set positions (LCAO WFS): 1.298 0.908 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.145 0.145 0.0% | mktci: 0.239 0.239 0.0% | Redistribute: 0.053 0.053 0.0% | SCF-cycle: 46886.168 104.521 0.2% | Davidson: 45983.384 8003.703 16.2% |-----| Apply hamiltonian: 1215.498 1215.498 2.5% || Subspace diag: 6650.337 0.493 0.0% | calc_h_matrix: 2628.071 1770.520 3.6% || Apply hamiltonian: 857.551 857.551 1.7% || diagonalize: 506.385 506.385 1.0% | rotate_psi: 3515.387 3515.387 7.1% |--| calc. matrices: 19076.209 13739.583 27.9% |----------| Apply hamiltonian: 5336.626 5336.626 10.8% |---| diagonalize: 4087.660 4087.660 8.3% |--| rotate_psi: 6949.977 6949.977 14.1% |-----| Density: 99.964 0.024 0.0% | Atomic density matrices: 14.854 14.854 0.0% | Mix: 6.205 6.205 0.0% | Multipole moments: 1.141 1.141 0.0% | Pseudo density: 77.740 77.719 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 478.386 0.292 0.0% | Atomic: 0.414 0.408 0.0% | XC Correction: 0.007 0.007 0.0% | Calculate atomic Hamiltonians: 0.444 0.444 0.0% | Communicate: 221.953 221.953 0.5% | Hartree integrate/restrict: 5.228 5.228 0.0% | Poisson: 121.406 42.768 0.1% | Communicate bwd 0: 14.480 14.480 0.0% | Communicate bwd 1: 16.261 16.261 0.0% | Communicate fwd 0: 13.254 13.254 0.0% | Communicate fwd 1: 16.657 16.657 0.0% | fft: 8.563 8.563 0.0% | fft2: 9.423 9.423 0.0% | XC 3D grid: 128.236 128.236 0.3% | vbar: 0.414 0.414 0.0% | Orthonormalize: 219.912 0.048 0.0% | calc_s_matrix: 39.237 39.237 0.1% | inverse-cholesky: 97.253 97.253 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 83.368 83.368 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1798.055 1798.055 3.6% || ------------------------------------------------------------------- Total: 49321.860 100.0% Memory usage: 462.95 MiB Date: Tue Sep 13 19:30:44 2022