___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Fri Jun 10 13:35:15 2022 Arch: x86_64 Pid: 32502 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2812540.840561 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.66 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 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: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 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: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set ORu O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O 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 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 3.197671 -0.004245 20.158484 ( 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 -0.002361 -0.005944 23.383246 ( 0.0000, 0.0000, 0.0000) 9 O 3.198315 -0.003789 22.753273 ( 0.0000, 0.0000, 0.0000) 10 O 1.239786 1.538932 21.423200 ( 0.0000, 0.0000, 0.0000) 11 O 5.156187 1.539341 21.422282 ( 0.0000, 0.0000, 0.0000) 12 O -0.004330 -0.000372 25.757739 ( 0.0000, 0.0000, 0.0000) 13 O 4.407990 1.587619 24.683894 ( 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 3.197676 3.089010 20.158769 ( 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 -0.000904 3.085162 23.365713 ( 0.0000, 0.0000, 0.0000) 23 O 3.198527 3.103235 22.582474 ( 0.0000, 0.0000, 0.0000) 24 O 1.245295 4.658307 21.402557 ( 0.0000, 0.0000, 0.0000) 25 O 5.151448 4.658020 21.400336 ( 0.0000, 0.0000, 0.0000) 26 O -0.001367 3.052426 25.869562 ( 0.0000, 0.0000, 0.0000) 27 O 4.379399 4.655682 24.828898 ( 0.0000, 0.0000, 0.0000) 28 O 2.009315 4.658084 24.823021 ( 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 3.197870 6.225601 20.159546 ( 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 -0.002636 6.235264 23.367713 ( 0.0000, 0.0000, 0.0000) 38 O 3.199737 6.214679 22.586173 ( 0.0000, 0.0000, 0.0000) 39 O 1.240279 7.780958 21.424819 ( 0.0000, 0.0000, 0.0000) 40 O 5.155809 7.781058 21.423219 ( 0.0000, 0.0000, 0.0000) 41 O 0.004186 6.267373 25.867957 ( 0.0000, 0.0000, 0.0000) 42 O 4.404978 7.735739 24.707686 ( 0.0000, 0.0000, 0.0000) 43 O 1.985948 7.735677 24.700341 ( 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 0.000252 -0.003200 21.440613 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197922 1.516463 21.459209 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193384 -0.003501 24.920999 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003544 1.625748 24.735705 ( 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 0.000527 3.106598 21.443720 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198512 4.658383 21.407299 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000336 6.212955 21.446434 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198176 7.798537 21.460834 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002891 7.699876 24.738421 ( 0.0000, 0.0000, 0.0000) 68 O 3.183228 0.025607 26.610064 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195629 6.141277 24.544130 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.194319 3.174061 24.532698 ( 0.0000, 0.0000, 2.8000) 71 O 1.979507 1.586413 24.678028 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002502 4.661741 24.651868 ( 0.0000, 0.0000, 2.8000) 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 13:37:20 +0.45 +inf -655.126651 3 1 +0.1235 iter: 2 13:38:20 -0.09 -1.10 -769.855044 36 1 +0.0320 iter: 3 13:39:21 -0.12 -1.04 -796.331347 3 1 +5.9940 iter: 4 13:40:22 -0.84 -0.88 -564.245013 34 1 +1.6939 iter: 5 13:41:22 -0.48 -1.22 -630.036400 37 1 +1.7515 iter: 6 13:42:23 -1.04 -1.16 -541.988613 3 1 +5.6048 iter: 7 13:43:23 -0.64 -1.37 -593.248164 37 1 +0.0148 iter: 8 13:44:23 -1.27 -1.22 -529.636486 36 1 +1.6629 iter: 9 13:45:23 -1.49 -1.38 -516.058634 37 1 +3.2748 iter: 10 13:46:24 -1.97 -1.53 -518.135349 3 1 +3.4849 iter: 11 13:47:25 -2.29 -1.50 -522.987656 3 1 +4.3489 iter: 12 13:48:25 -2.06 -1.45 -516.960082 4 1 +2.6824 iter: 13 13:49:26 -1.72 -1.55 -542.265967 4 1 +1.2666 iter: 14 13:50:26 -1.92 -1.34 -515.437116 3 1 +3.2927 iter: 15 13:51:27 -2.17 -1.62 -516.385153 37 1 +3.3587 iter: 16 13:52:28 -2.25 -1.63 -514.687893 3 1 +2.8449 iter: 17 13:53:29 -2.14 -1.72 -514.570323 3 1 +2.9626 iter: 18 13:54:30 -2.16 -1.92 -515.839201 3 1 +3.2215 iter: 19 13:55:31 -2.37 -1.87 -515.922850 3 1 +2.7855 iter: 20 13:56:31 -2.48 -1.96 -514.382488 3 1 +2.7200 iter: 21 13:57:31 -2.19 -2.19 -517.462787 3 1 +2.5174 iter: 22 13:58:31 -2.54 -1.88 -514.052220 3 1 +2.5264 iter: 23 13:59:33 -3.10 -2.35 -514.173394 3 1 +2.4222 iter: 24 14:00:33 -3.66 -2.33 -514.289538 3 1 +2.3154 iter: 25 14:01:34 -3.94 -2.26 -514.272718 3 1 +2.3568 iter: 26 14:02:34 -3.74 -2.28 -513.983621 3 1 +2.4693 iter: 27 14:03:34 -3.78 -2.42 -514.325535 3 1 +2.3011 iter: 28 14:04:35 -4.04 -2.25 -514.118162 3 1 +2.4066 iter: 29 14:05:35 -4.05 -2.35 -513.987649 3 1 +2.4256 iter: 30 14:06:36 -3.84 -2.42 -513.926402 3 1 +2.6059 iter: 31 14:07:37 -3.41 -2.48 -513.942763 3 1 +2.5200 iter: 32 14:08:38 -3.38 -2.62 -513.956672 3 1 +2.4763 iter: 33 14:09:38 -3.55 -2.67 -514.007422 3 1 +2.6387 iter: 34 14:10:40 -4.03 -2.46 -513.912134 3 1 +2.5616 iter: 35 14:11:41 -4.03 -2.84 -513.930236 3 1 +2.4633 iter: 36 14:12:42 -4.16 -2.96 -513.936862 2 1 +2.5109 iter: 37 14:13:42 -4.42 -2.85 -513.934502 3 1 +2.4841 iter: 38 14:14:43 -4.98 -2.98 -513.937993 3 1 +2.4826 iter: 39 14:15:43 -4.76 -2.99 -513.941230 2 1 +2.4426 iter: 40 14:16:44 -4.73 -3.25 -513.945045 2 1 +2.4287 iter: 41 14:17:44 -4.94 -3.28 -513.953237 2 1 +2.3935 iter: 42 14:18:45 -5.49 -3.36 -513.949217 2 1 +2.4132 iter: 43 14:19:45 -5.40 -3.41 -513.957894 3 1 +2.3751 iter: 44 14:20:46 -5.24 -3.42 -513.963251 3 1 +2.3712 iter: 45 14:21:47 -5.35 -3.54 -513.960470 3 1 +2.3886 iter: 46 14:22:47 -5.54 -3.67 -513.964357 2 1 +2.3885 iter: 47 14:23:48 -5.52 -3.82 -513.967674 2 1 +2.3853 iter: 48 14:24:48 -5.58 -3.94 -513.969814 2 1 +2.3947 iter: 49 14:25:49 -5.73 -3.88 -513.971779 2 1 +2.3977 iter: 50 14:26:50 -5.92 -4.00 -513.973469 2 1 +2.4051 iter: 51 14:27:51 -6.12 -3.98 -513.973272 2 1 +2.4126 iter: 52 14:28:51 -5.95 -4.01 -513.976262 2 1 +2.4238 iter: 53 14:29:52 -5.51 -4.06 -513.982098 2 1 +2.4350 iter: 54 14:30:52 -5.39 -4.02 -513.983959 2 1 +2.4643 iter: 55 14:31:53 -5.49 -4.15 -513.985946 2 1 +2.4855 iter: 56 14:32:53 -5.70 -4.15 -513.986246 2 1 +2.4967 iter: 57 14:33:54 -5.97 -4.10 -513.986283 2 1 +2.5065 iter: 58 14:34:54 -6.29 -4.03 -513.986749 2 1 +2.5146 iter: 59 14:35:54 -6.54 -4.13 -513.987354 2 1 +2.5263 iter: 60 14:36:55 -6.28 -4.12 -513.990137 2 1 +2.5489 iter: 61 14:37:55 -5.36 -4.14 -513.997866 2 1 +2.6000 iter: 62 14:38:55 -4.97 -4.15 -514.006877 2 1 +2.6718 iter: 63 14:39:56 -5.07 -4.11 -514.005777 2 1 +2.6686 iter: 64 14:40:57 -5.31 -4.16 -514.000597 2 1 +2.6390 iter: 65 14:41:57 -5.36 -4.00 -513.993775 2 1 +2.6060 iter: 66 14:42:58 -5.53 -3.91 -513.993761 2 1 +2.5921 iter: 67 14:43:58 -5.43 -3.97 -514.000407 2 1 +2.6393 iter: 68 14:45:00 -5.85 -4.23 -514.001260 2 1 +2.6638 iter: 69 14:46:00 -5.51 -4.19 -514.007900 2 1 +2.7121 iter: 70 14:47:01 -5.40 -3.95 -514.009826 2 1 +2.7424 iter: 71 14:48:01 -5.60 -4.04 -514.010923 2 1 +2.7536 iter: 72 14:49:02 -5.86 -4.05 -514.007185 2 1 +2.7473 iter: 73 14:50:02 -6.32 -3.95 -514.007086 2 1 +2.7413 iter: 74 14:51:03 -5.75 -4.05 -514.013739 2 1 +2.7809 iter: 75 14:52:04 -5.73 -4.03 -514.016530 2 1 +2.8044 iter: 76 14:53:04 -5.26 -4.00 -514.025969 2 1 +2.8625 iter: 77 14:54:05 -5.09 -3.95 -514.016988 2 1 +2.8535 iter: 78 14:55:05 -5.49 -3.89 -514.014525 2 1 +2.8058 iter: 79 14:56:05 -5.57 -3.91 -514.020302 2 1 +2.7950 iter: 80 14:57:06 -5.53 -3.98 -514.025175 2 1 +2.8265 iter: 81 14:58:06 -5.00 -3.80 -514.038068 2 1 +2.8761 iter: 82 14:59:07 -5.10 -3.91 -514.036465 2 1 +2.8788 iter: 83 15:00:07 -5.44 -3.72 -514.032816 2 1 +2.8490 iter: 84 15:01:08 -5.23 -3.73 -514.026189 2 1 +2.8760 iter: 85 15:02:09 -5.07 -3.87 -514.039598 2 1 +2.9346 iter: 86 15:03:10 -5.24 -3.85 -514.041342 2 1 +2.9703 iter: 87 15:04:10 -5.22 -3.74 -514.049745 2 1 +2.9957 iter: 88 15:05:11 -5.27 -3.88 -514.051872 2 1 +3.0074 iter: 89 15:06:11 -4.56 -3.86 -514.023217 3 1 +2.9398 iter: 90 15:07:12 -4.91 -3.59 -514.028012 2 1 +2.9388 iter: 91 15:08:13 -5.23 -3.81 -514.026450 2 1 +2.9332 iter: 92 15:09:13 -5.68 -3.80 -514.026785 2 1 +2.9291 iter: 93 15:10:15 -5.97 -3.84 -514.024264 2 1 +2.9389 iter: 94 15:11:15 -6.32 -3.68 -514.026592 2 1 +2.9391 iter: 95 15:12:15 -6.82 -3.80 -514.026018 2 1 +2.9311 iter: 96 15:13:15 -6.56 -3.84 -514.027404 2 1 +2.9331 iter: 97 15:14:16 -5.63 -3.77 -514.034445 2 1 +2.9113 iter: 98 15:15:16 -5.60 -4.07 -514.035141 2 1 +2.9160 iter: 99 15:16:16 -5.42 -3.90 -514.043624 2 1 +2.9049 iter: 100 15:17:17 -5.44 -3.98 -514.042886 2 1 +2.9182 iter: 101 15:18:18 -5.67 -3.96 -514.044603 2 1 +2.9225 iter: 102 15:19:19 -5.98 -3.96 -514.042977 2 1 +2.9305 iter: 103 15:20:20 -6.58 -3.95 -514.043492 2 1 +2.9357 iter: 104 15:21:21 -6.18 -3.87 -514.040558 2 1 +2.9329 iter: 105 15:22:21 -5.89 -3.99 -514.046081 2 1 +2.9004 iter: 106 15:23:22 -5.59 -3.98 -514.047848 2 1 +2.9112 iter: 107 15:24:22 -5.69 -3.99 -514.049970 2 1 +2.9166 iter: 108 15:25:23 -6.00 -4.03 -514.048339 2 1 +2.9227 iter: 109 15:26:23 -6.71 -4.05 -514.047928 2 1 +2.9231 iter: 110 15:27:24 -6.71 -3.97 -514.049708 2 1 +2.9228 iter: 111 15:28:24 -5.84 -4.03 -514.054131 2 1 +2.9292 iter: 112 15:29:25 -5.36 -4.30 -514.058769 2 1 +2.9315 iter: 113 15:30:25 -5.24 -4.17 -514.062799 2 1 +2.9362 iter: 114 15:31:25 -5.42 -4.19 -514.064461 2 1 +2.9348 iter: 115 15:32:24 -5.47 -4.17 -514.063221 2 1 +2.9272 iter: 116 15:33:25 -5.91 -3.71 -514.061391 2 1 +2.9319 iter: 117 15:34:26 -6.12 -4.20 -514.059418 2 1 +2.9434 iter: 118 15:35:26 -6.35 -4.24 -514.058939 2 1 +2.9415 iter: 119 15:36:26 -5.63 -4.24 -514.064188 2 1 +2.9283 iter: 120 15:37:28 -5.70 -4.17 -514.066110 2 1 +2.9340 iter: 121 15:38:27 -5.67 -4.19 -514.066479 2 1 +2.9311 iter: 122 15:39:28 -5.80 -3.97 -514.068217 2 1 +2.9342 iter: 123 15:40:28 -4.69 -4.12 -514.049209 2 1 +2.9413 iter: 124 15:41:29 -4.97 -3.82 -514.048963 2 1 +2.9314 iter: 125 15:42:29 -5.06 -3.89 -514.044538 2 1 +2.9240 iter: 126 15:43:30 -4.83 -3.87 -514.058418 2 1 +2.9287 iter: 127 15:44:31 -4.98 -4.37 -514.063184 2 1 +2.9518 iter: 128 15:45:31 -4.87 -4.18 -514.071004 2 1 +2.9581 iter: 129 15:46:32 -5.05 -4.51 -514.072751 2 1 +2.9516 iter: 130 15:47:32 -5.41 -4.33 -514.069037 2 1 +2.9521 iter: 131 15:48:33 -5.79 -4.09 -514.067462 2 1 +2.9519 iter: 132 15:49:32 -5.84 -4.09 -514.071391 2 1 +2.9615 iter: 133 15:50:33 -5.74 -4.39 -514.073140 2 1 +2.9699 iter: 134 15:51:33 -5.86 -4.38 -514.074191 2 1 +2.9722 iter: 135 15:52:34 -6.14 -4.15 -514.074538 2 1 +2.9725 iter: 136 15:53:34 -6.49 -4.09 -514.074883 2 1 +2.9725 iter: 137 15:54:35 -5.90 -4.10 -514.071702 2 1 +2.9732 iter: 138 15:55:36 -5.63 -4.04 -514.068351 2 1 +2.9799 iter: 139 15:56:36 -5.28 -4.02 -514.063832 2 1 +2.9825 iter: 140 15:57:36 -4.80 -4.02 -514.074467 2 1 +2.9855 iter: 141 15:58:37 -5.06 -4.44 -514.076369 2 1 +2.9796 iter: 142 15:59:38 -5.45 -4.33 -514.077337 2 1 +2.9864 iter: 143 16:00:38 -5.70 -4.35 -514.074544 2 1 +2.9855 iter: 144 16:01:39 -6.01 -4.17 -514.076734 2 1 +2.9870 iter: 145 16:02:40 -5.17 -4.30 -514.082018 2 1 +2.9817 iter: 146 16:03:41 -5.45 -4.23 -514.080674 2 1 +2.9730 iter: 147 16:04:41 -5.58 -4.39 -514.083149 2 1 +2.9726 iter: 148 16:05:41 -5.64 -4.61 -514.083942 2 1 +2.9700 iter: 149 16:06:42 -5.91 -4.56 -514.082500 2 1 +2.9701 iter: 150 16:07:43 -6.56 -4.36 -514.082343 2 1 +2.9708 iter: 151 16:08:43 -6.59 -4.41 -514.081886 2 1 +2.9734 iter: 152 16:09:44 -6.58 -4.36 -514.081032 2 1 +2.9738 iter: 153 16:10:44 -5.93 -4.28 -514.083169 2 1 +2.9778 iter: 154 16:11:44 -5.97 -4.52 -514.083993 2 1 +2.9781 iter: 155 16:12:45 -6.12 -4.53 -514.084469 2 1 +2.9724 iter: 156 16:13:45 -6.44 -4.53 -514.084679 2 1 +2.9718 iter: 157 16:14:46 -6.70 -4.51 -514.084202 2 1 +2.9762 iter: 158 16:15:47 -6.39 -4.18 -514.084381 2 1 +2.9797 iter: 159 16:16:47 -6.57 -4.47 -514.083876 2 1 +2.9782 iter: 160 16:17:47 -5.91 -4.46 -514.085604 2 1 +2.9651 iter: 161 16:18:48 -6.06 -4.46 -514.086105 2 1 +2.9646 iter: 162 16:19:49 -6.29 -4.50 -514.086386 2 1 +2.9624 iter: 163 16:20:48 -6.23 -4.63 -514.086502 2 1 +2.9585 iter: 164 16:21:49 -6.41 -4.34 -514.087142 2 1 +2.9540 iter: 165 16:22:49 -6.34 -4.73 -514.087768 2 1 +2.9446 iter: 166 16:23:50 -6.53 -4.71 -514.087853 2 1 +2.9413 iter: 167 16:24:51 -6.96 -4.76 -514.087816 2 1 +2.9392 iter: 168 16:25:51 -7.38 -4.78 -514.087748 2 1 +2.9396 iter: 169 16:26:51 -7.54 -4.75 -514.087711 2 1 +2.9315 Converged after 169 iterations. Dipole moment: (-58.940510, -49.084380, -0.335455) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.967710) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003062) 1 O ( 0.000000, 0.000000, 0.027249) 2 O ( 0.000000, 0.000000, -0.006025) 3 O ( 0.000000, 0.000000, -0.006024) 4 O ( 0.000000, 0.000000, -0.012551) 5 O ( 0.000000, 0.000000, -0.003870) 6 O ( 0.000000, 0.000000, -0.000570) 7 O ( 0.000000, 0.000000, -0.000565) 8 O ( 0.000000, 0.000000, 0.025835) 9 O ( 0.000000, 0.000000, 0.010000) 10 O ( 0.000000, 0.000000, 0.001715) 11 O ( 0.000000, 0.000000, 0.001688) 12 O ( 0.000000, 0.000000, -0.005876) 13 O ( 0.000000, 0.000000, 0.015564) 14 O ( 0.000000, 0.000000, 0.001497) 15 O ( 0.000000, 0.000000, 0.026855) 16 O ( 0.000000, 0.000000, -0.006326) 17 O ( 0.000000, 0.000000, -0.006328) 18 O ( 0.000000, 0.000000, -0.005290) 19 O ( 0.000000, 0.000000, -0.000884) 20 O ( 0.000000, 0.000000, -0.000690) 21 O ( 0.000000, 0.000000, -0.000692) 22 O ( 0.000000, 0.000000, 0.034373) 23 O ( 0.000000, 0.000000, 0.047907) 24 O ( 0.000000, 0.000000, -0.003324) 25 O ( 0.000000, 0.000000, -0.003295) 26 O ( 0.000000, 0.000000, -0.157961) 27 O ( 0.000000, 0.000000, 0.043630) 28 O ( 0.000000, 0.000000, 0.043580) 29 O ( 0.000000, 0.000000, 0.001581) 30 O ( 0.000000, 0.000000, 0.026849) 31 O ( 0.000000, 0.000000, -0.006002) 32 O ( 0.000000, 0.000000, -0.006003) 33 O ( 0.000000, 0.000000, -0.005557) 34 O ( 0.000000, 0.000000, -0.000812) 35 O ( 0.000000, 0.000000, -0.000631) 36 O ( 0.000000, 0.000000, -0.000623) 37 O ( 0.000000, 0.000000, 0.033578) 38 O ( 0.000000, 0.000000, 0.050104) 39 O ( 0.000000, 0.000000, 0.001825) 40 O ( 0.000000, 0.000000, 0.001852) 41 O ( 0.000000, 0.000000, -0.165585) 42 O ( 0.000000, 0.000000, 0.015724) 43 O ( 0.000000, 0.000000, 0.015516) 44 O ( 0.000000, 0.000000, 0.143586) 45 O ( 0.000000, 0.000000, 0.144385) 46 O ( 0.000000, 0.000000, 0.144275) 47 Ru ( 0.000000, 0.000000, -0.071613) 48 Ru ( 0.000000, 0.000000, 0.581511) 49 Ru ( 0.000000, 0.000000, -0.074949) 50 Ru ( 0.000000, 0.000000, 0.012930) 51 Ru ( 0.000000, 0.000000, 0.113148) 52 Ru ( 0.000000, 0.000000, -0.003477) 53 Ru ( 0.000000, 0.000000, -0.069607) 54 Ru ( 0.000000, 0.000000, -0.334229) 55 Ru ( 0.000000, 0.000000, -0.103904) 56 Ru ( 0.000000, 0.000000, 0.596072) 57 Ru ( 0.000000, 0.000000, -0.071173) 58 Ru ( 0.000000, 0.000000, 0.033652) 59 Ru ( 0.000000, 0.000000, -0.030515) 60 Ru ( 0.000000, 0.000000, -0.070650) 61 Ru ( 0.000000, 0.000000, -0.102716) 62 Ru ( 0.000000, 0.000000, 0.580568) 63 Ru ( 0.000000, 0.000000, -0.070742) 64 Ru ( 0.000000, 0.000000, 0.012809) 65 Ru ( 0.000000, 0.000000, -0.032915) 66 Ru ( 0.000000, 0.000000, 0.001358) 67 Ru ( 0.000000, 0.000000, -0.355584) 68 O ( 0.000000, 0.000000, -0.089808) 69 Ni ( 0.000000, 0.000000, 0.687762) 70 Ni ( 0.000000, 0.000000, 0.669040) 71 O ( 0.000000, 0.000000, 0.015326) 72 Ni ( 0.000000, 0.000000, 0.577691) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +375.925901 Potential: -530.491337 External: +0.000000 XC: -382.608826 Entropy (-ST): -1.629010 Local: +23.901055 -------------------------- Free energy: -514.902216 Extrapolated: -514.087711 Dipole-layer corrected work functions: 5.645968, 6.663709 eV Spin contamination: 2.353336 electrons Fermi level: -6.15484 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.33625 0.28662 -6.10132 0.12311 0 338 -6.20749 0.20956 -6.09443 0.11781 0 339 -6.17859 0.18637 -6.07091 0.10056 0 340 -6.14479 0.15830 -6.03339 0.07630 1 337 -6.29913 0.26963 -6.15650 0.16805 1 338 -6.28512 0.26210 -6.07695 0.10485 1 339 -6.21662 0.21657 -6.05362 0.08885 1 340 -6.18447 0.19118 -6.01850 0.06790 No gap Forces in eV/Ang: 0 O 0.00022 -0.00132 -0.31904 1 O 0.00013 0.00157 0.42731 2 O -0.47716 -0.00164 -0.67012 3 O 0.47710 -0.00167 -0.67012 4 O 0.00024 0.01495 -0.03276 5 O 0.00213 -0.01067 0.36997 6 O -0.01159 -0.00209 -0.07471 7 O 0.01155 -0.00207 -0.07426 8 O 0.00098 0.00674 -0.08475 9 O -0.00140 0.00067 0.06449 10 O 0.00844 0.01152 -0.00575 11 O -0.00850 0.00982 -0.00384 12 O 0.01206 -0.00005 0.03586 13 O -0.01910 -0.03673 0.02993 14 O 0.00011 0.01013 -0.35328 15 O 0.00008 0.01240 0.40208 16 O -0.47236 -0.00011 -0.67055 17 O 0.47228 -0.00010 -0.67052 18 O 0.00026 0.04971 0.04104 19 O 0.00371 -0.12137 0.53788 20 O -0.05888 -0.00469 -0.03460 21 O 0.05878 -0.00455 -0.03402 22 O -0.00787 -0.03853 -0.04518 23 O -0.00222 0.03602 -0.00292 24 O -0.02819 -0.00106 0.03549 25 O 0.02613 0.00084 0.03978 26 O -0.00436 -0.21212 0.01818 27 O 0.12421 -0.01161 -0.04944 28 O -0.11385 -0.00734 -0.03910 29 O 0.00024 -0.01281 -0.35168 30 O 0.00001 -0.00988 0.40332 31 O -0.47730 0.00173 -0.67010 32 O 0.47722 0.00173 -0.67011 33 O -0.00062 -0.03408 0.02564 34 O 0.00414 0.10155 0.55734 35 O -0.01313 -0.00594 -0.07198 36 O 0.01327 -0.00609 -0.07131 37 O -0.00071 0.06334 -0.05127 38 O -0.01183 -0.02028 0.00680 39 O 0.00384 -0.01376 -0.01980 40 O -0.00743 -0.01499 -0.01781 41 O -0.01289 0.21961 0.02049 42 O -0.00393 0.05203 0.00396 43 O 0.00039 0.04375 0.01372 44 O 0.00005 0.00093 1.53196 45 O -0.00005 0.00058 1.52038 46 O 0.00005 0.00156 1.52104 47 Ru 0.00006 0.00003 1.65187 48 Ru -0.00000 0.02126 -2.46188 49 Ru -0.00008 -0.00894 0.22251 50 Ru -0.00088 0.01691 -0.29286 51 Ru -0.00096 -0.00211 0.04195 52 Ru 0.00225 -0.06285 -0.06894 53 Ru 0.00516 0.01024 0.02252 54 Ru 0.00208 0.01842 0.02813 55 Ru 0.00012 -0.00080 1.66106 56 Ru 0.00013 -0.00099 -2.45299 57 Ru -0.00031 -0.08003 0.26542 58 Ru -0.00170 0.00593 -0.35171 59 Ru -0.00144 -0.07509 0.03324 60 Ru -0.00298 0.01637 -0.03438 61 Ru 0.00012 0.00043 1.66092 62 Ru 0.00001 -0.02121 -2.46256 63 Ru -0.00017 0.06023 0.27020 64 Ru -0.00132 -0.01637 -0.28903 65 Ru -0.00086 0.07656 0.00353 66 Ru -0.00223 0.07429 -0.08616 67 Ru 0.00469 -0.00582 0.04808 68 O 0.00658 -0.01174 -0.04759 69 Ni -0.00055 0.04833 0.06774 70 Ni -0.00053 -0.02058 0.08730 71 O 0.02259 -0.02876 0.02969 72 Ni -0.00163 -0.02142 0.04713 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O 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 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 3.197674 -0.004032 20.158016 ( 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 -0.002347 -0.005848 23.382035 ( 0.0000, 0.0000, 0.0000) 9 O 3.198295 -0.003779 22.754194 ( 0.0000, 0.0000, 0.0000) 10 O 1.239906 1.539097 21.423118 ( 0.0000, 0.0000, 0.0000) 11 O 5.156066 1.539481 21.422227 ( 0.0000, 0.0000, 0.0000) 12 O -0.004158 -0.000373 25.758251 ( 0.0000, 0.0000, 0.0000) 13 O 4.407717 1.587094 24.684322 ( 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 3.197680 3.089720 20.159355 ( 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 -0.001017 3.084612 23.365067 ( 0.0000, 0.0000, 0.0000) 23 O 3.198496 3.103749 22.582432 ( 0.0000, 0.0000, 0.0000) 24 O 1.244892 4.658292 21.403064 ( 0.0000, 0.0000, 0.0000) 25 O 5.151821 4.658032 21.400905 ( 0.0000, 0.0000, 0.0000) 26 O -0.001429 3.049396 25.869822 ( 0.0000, 0.0000, 0.0000) 27 O 4.381174 4.655517 24.828192 ( 0.0000, 0.0000, 0.0000) 28 O 2.007688 4.657979 24.822463 ( 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 3.197861 6.225114 20.159912 ( 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 -0.002646 6.236169 23.366981 ( 0.0000, 0.0000, 0.0000) 38 O 3.199568 6.214389 22.586270 ( 0.0000, 0.0000, 0.0000) 39 O 1.240333 7.780762 21.424536 ( 0.0000, 0.0000, 0.0000) 40 O 5.155703 7.780844 21.422965 ( 0.0000, 0.0000, 0.0000) 41 O 0.004001 6.270510 25.868249 ( 0.0000, 0.0000, 0.0000) 42 O 4.404922 7.736482 24.707743 ( 0.0000, 0.0000, 0.0000) 43 O 1.985954 7.736302 24.700537 ( 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 0.000238 -0.003230 21.441212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197954 1.515565 21.458224 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193458 -0.003355 24.921321 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003514 1.626011 24.736107 ( 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 0.000507 3.105526 21.444195 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198469 4.658617 21.406808 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000324 6.214048 21.446485 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198144 7.799599 21.459603 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002824 7.699793 24.739108 ( 0.0000, 0.0000, 0.0000) 68 O 3.183322 0.025440 26.609384 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195622 6.141967 24.545098 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.194312 3.173767 24.533945 ( 0.0000, 0.0000, 2.8000) 71 O 1.979830 1.586002 24.678452 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002526 4.661435 24.652541 ( 0.0000, 0.0000, 2.8000) 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 16:29:13 -3.81 +inf -514.151181 3 1 +2.8503 iter: 2 16:30:14 -2.94 -2.81 -518.544517 3 1 +3.3931 iter: 3 16:31:15 -2.89 -1.74 -514.059450 3 1 +2.9988 iter: 4 16:32:15 -3.54 -3.08 -514.095922 3 1 +2.9349 iter: 5 16:33:16 -4.01 -3.26 -514.088554 3 1 +2.9088 iter: 6 16:34:16 -4.49 -3.67 -514.088089 2 1 +2.9287 iter: 7 16:35:18 -4.96 -3.72 -514.089681 2 1 +2.9177 iter: 8 16:36:18 -5.28 -3.95 -514.091078 2 1 +2.9005 iter: 9 16:37:18 -5.76 -3.96 -514.089477 2 1 +2.9071 iter: 10 16:38:20 -6.19 -4.13 -514.090302 2 1 +2.9029 iter: 11 16:39:19 -6.44 -4.27 -514.090044 2 1 +2.8962 iter: 12 16:40:20 -6.70 -4.26 -514.090176 2 1 +2.8967 iter: 13 16:41:21 -6.57 -4.41 -514.090409 2 1 +2.8891 iter: 14 16:42:21 -6.70 -4.28 -514.089813 2 1 +2.8895 iter: 15 16:43:22 -7.19 -4.66 -514.090141 2 1 +2.8863 iter: 16 16:44:23 -7.45 -4.70 -514.089986 2 1 +2.8849 Converged after 16 iterations. Dipole moment: (-58.931220, -49.103097, -0.333024) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.893242) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002369) 1 O ( 0.000000, 0.000000, 0.026407) 2 O ( 0.000000, 0.000000, -0.007639) 3 O ( 0.000000, 0.000000, -0.007639) 4 O ( 0.000000, 0.000000, -0.012477) 5 O ( 0.000000, 0.000000, -0.003306) 6 O ( 0.000000, 0.000000, -0.000769) 7 O ( 0.000000, 0.000000, -0.000763) 8 O ( 0.000000, 0.000000, 0.025050) 9 O ( 0.000000, 0.000000, 0.010021) 10 O ( 0.000000, 0.000000, 0.001715) 11 O ( 0.000000, 0.000000, 0.001690) 12 O ( 0.000000, 0.000000, -0.005980) 13 O ( 0.000000, 0.000000, 0.015380) 14 O ( 0.000000, 0.000000, 0.000735) 15 O ( 0.000000, 0.000000, 0.025695) 16 O ( 0.000000, 0.000000, -0.007795) 17 O ( 0.000000, 0.000000, -0.007798) 18 O ( 0.000000, 0.000000, -0.005207) 19 O ( 0.000000, 0.000000, -0.000407) 20 O ( 0.000000, 0.000000, -0.000836) 21 O ( 0.000000, 0.000000, -0.000838) 22 O ( 0.000000, 0.000000, 0.035253) 23 O ( 0.000000, 0.000000, 0.048460) 24 O ( 0.000000, 0.000000, -0.003418) 25 O ( 0.000000, 0.000000, -0.003389) 26 O ( 0.000000, 0.000000, -0.154383) 27 O ( 0.000000, 0.000000, 0.043281) 28 O ( 0.000000, 0.000000, 0.043242) 29 O ( 0.000000, 0.000000, 0.000814) 30 O ( 0.000000, 0.000000, 0.025709) 31 O ( 0.000000, 0.000000, -0.007622) 32 O ( 0.000000, 0.000000, -0.007624) 33 O ( 0.000000, 0.000000, -0.005494) 34 O ( 0.000000, 0.000000, -0.000324) 35 O ( 0.000000, 0.000000, -0.000830) 36 O ( 0.000000, 0.000000, -0.000822) 37 O ( 0.000000, 0.000000, 0.034372) 38 O ( 0.000000, 0.000000, 0.050676) 39 O ( 0.000000, 0.000000, 0.001825) 40 O ( 0.000000, 0.000000, 0.001852) 41 O ( 0.000000, 0.000000, -0.162367) 42 O ( 0.000000, 0.000000, 0.015532) 43 O ( 0.000000, 0.000000, 0.015324) 44 O ( 0.000000, 0.000000, 0.140286) 45 O ( 0.000000, 0.000000, 0.140717) 46 O ( 0.000000, 0.000000, 0.140656) 47 Ru ( 0.000000, 0.000000, -0.098427) 48 Ru ( 0.000000, 0.000000, 0.574362) 49 Ru ( 0.000000, 0.000000, -0.080939) 50 Ru ( 0.000000, 0.000000, 0.016623) 51 Ru ( 0.000000, 0.000000, 0.112173) 52 Ru ( 0.000000, 0.000000, -0.000042) 53 Ru ( 0.000000, 0.000000, -0.067416) 54 Ru ( 0.000000, 0.000000, -0.330426) 55 Ru ( 0.000000, 0.000000, -0.124721) 56 Ru ( 0.000000, 0.000000, 0.582816) 57 Ru ( 0.000000, 0.000000, -0.074990) 58 Ru ( 0.000000, 0.000000, 0.037102) 59 Ru ( 0.000000, 0.000000, -0.031691) 60 Ru ( 0.000000, 0.000000, -0.071911) 61 Ru ( 0.000000, 0.000000, -0.123745) 62 Ru ( 0.000000, 0.000000, 0.573964) 63 Ru ( 0.000000, 0.000000, -0.074547) 64 Ru ( 0.000000, 0.000000, 0.016269) 65 Ru ( 0.000000, 0.000000, -0.033208) 66 Ru ( 0.000000, 0.000000, 0.004357) 67 Ru ( 0.000000, 0.000000, -0.354514) 68 O ( 0.000000, 0.000000, -0.087809) 69 Ni ( 0.000000, 0.000000, 0.689272) 70 Ni ( 0.000000, 0.000000, 0.669889) 71 O ( 0.000000, 0.000000, 0.015144) 72 Ni ( 0.000000, 0.000000, 0.589389) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +376.050998 Potential: -530.590286 External: +0.000000 XC: -382.649124 Entropy (-ST): -1.631310 Local: +23.914081 -------------------------- Free energy: -514.905641 Extrapolated: -514.089986 Dipole-layer corrected work functions: 5.647431, 6.657798 eV Spin contamination: 2.425825 electrons Fermi level: -6.15261 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.33096 0.28537 -6.10206 0.12541 0 338 -6.20518 0.20949 -6.09067 0.11664 0 339 -6.17575 0.18586 -6.06723 0.09954 0 340 -6.14402 0.15951 -6.02938 0.07526 1 337 -6.29645 0.26940 -6.15792 0.17108 1 338 -6.28270 0.26199 -6.07519 0.10519 1 339 -6.21348 0.21588 -6.05058 0.08832 1 340 -6.17595 0.18602 -6.01956 0.06969 No gap Forces in eV/Ang: 0 O 0.00022 -0.00137 -0.31823 1 O 0.00014 0.00141 0.42724 2 O -0.47660 -0.00139 -0.66964 3 O 0.47654 -0.00141 -0.66964 4 O 0.00026 0.01241 -0.03717 5 O 0.00207 -0.01052 0.37203 6 O -0.01217 -0.00068 -0.07248 7 O 0.01214 -0.00066 -0.07206 8 O -0.00067 0.00596 -0.05813 9 O -0.00125 0.00210 0.04476 10 O 0.01069 0.00394 -0.00882 11 O -0.01095 0.00258 -0.00721 12 O 0.00978 0.00087 0.02255 13 O -0.01204 -0.03155 0.02852 14 O 0.00011 0.01025 -0.35265 15 O 0.00009 0.01193 0.40139 16 O -0.47103 -0.00008 -0.67010 17 O 0.47095 -0.00006 -0.67008 18 O 0.00040 0.04168 0.02746 19 O 0.00360 -0.12136 0.53939 20 O -0.05900 -0.00468 -0.03397 21 O 0.05891 -0.00455 -0.03340 22 O -0.00641 -0.04944 -0.03093 23 O -0.00215 0.02291 -0.00713 24 O -0.03227 0.00048 0.03343 25 O 0.02914 0.00238 0.03761 26 O -0.00469 -0.17712 0.04190 27 O 0.10091 -0.00343 -0.03906 28 O -0.08857 0.00132 -0.02816 29 O 0.00024 -0.01304 -0.35102 30 O 0.00000 -0.00946 0.40257 31 O -0.47677 0.00144 -0.66964 32 O 0.47670 0.00144 -0.66966 33 O -0.00056 -0.02324 0.01342 34 O 0.00407 0.10080 0.55668 35 O -0.01364 -0.00695 -0.06967 36 O 0.01378 -0.00709 -0.06902 37 O 0.00054 0.07241 -0.03759 38 O -0.01078 -0.00553 -0.00461 39 O 0.00804 -0.00561 -0.02393 40 O -0.01141 -0.00687 -0.02203 41 O -0.01208 0.19550 0.04302 42 O -0.00084 0.04502 0.00301 43 O -0.00084 0.03919 0.01510 44 O 0.00005 0.00079 1.52715 45 O -0.00005 -0.00039 1.51587 46 O 0.00005 0.00258 1.51644 47 Ru 0.00006 0.00003 1.65275 48 Ru -0.00000 0.02253 -2.46174 49 Ru -0.00012 -0.00835 0.21006 50 Ru -0.00089 0.01669 -0.29229 51 Ru -0.00080 -0.00130 0.02313 52 Ru 0.00125 -0.02934 -0.03460 53 Ru 0.00406 0.00907 -0.01607 54 Ru 0.00228 -0.01924 0.00410 55 Ru 0.00011 -0.00008 1.66147 56 Ru 0.00013 -0.00100 -2.45046 57 Ru -0.00031 -0.07958 0.26602 58 Ru -0.00169 0.00543 -0.34876 59 Ru -0.00126 -0.04343 0.01923 60 Ru -0.00237 0.01164 -0.00359 61 Ru 0.00012 -0.00028 1.66137 62 Ru 0.00001 -0.02243 -2.46266 63 Ru -0.00012 0.06011 0.26804 64 Ru -0.00131 -0.01550 -0.28932 65 Ru -0.00113 0.04474 -0.00017 66 Ru -0.00203 0.04123 -0.04746 67 Ru 0.00360 0.02522 0.01896 68 O 0.00664 -0.01160 -0.00480 69 Ni 0.00010 0.02892 0.05254 70 Ni 0.00026 -0.00854 0.06866 71 O 0.01472 -0.02251 0.02690 72 Ni -0.00124 -0.01618 0.04467 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197693 -0.003052 20.155252 ( 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 -0.002375 -0.005384 23.377244 ( 0.0000, 0.0000, 0.0000) 9 O 3.198198 -0.003639 22.757873 ( 0.0000, 0.0000, 0.0000) 10 O 1.240688 1.539502 21.422490 ( 0.0000, 0.0000, 0.0000) 11 O 5.155268 1.539779 21.421726 ( 0.0000, 0.0000, 0.0000) 12 O -0.003383 -0.000320 25.760151 ( 0.0000, 0.0000, 0.0000) 13 O 4.406703 1.584623 24.686510 ( 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 3.197708 3.093001 20.161632 ( 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 -0.001525 3.081005 23.362517 ( 0.0000, 0.0000, 0.0000) 23 O 3.198331 3.105675 22.581949 ( 0.0000, 0.0000, 0.0000) 24 O 1.242496 4.658307 21.405634 ( 0.0000, 0.0000, 0.0000) 25 O 5.153995 4.658192 21.403794 ( 0.0000, 0.0000, 0.0000) 26 O -0.001781 3.035440 25.872676 ( 0.0000, 0.0000, 0.0000) 27 O 4.389171 4.655142 24.825077 ( 0.0000, 0.0000, 0.0000) 28 O 2.000601 4.657959 24.820169 ( 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 3.197818 6.223195 20.161103 ( 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 -0.002623 6.241548 23.363932 ( 0.0000, 0.0000, 0.0000) 38 O 3.198734 6.213763 22.586079 ( 0.0000, 0.0000, 0.0000) 39 O 1.240886 7.780221 21.422774 ( 0.0000, 0.0000, 0.0000) 40 O 5.154891 7.780208 21.421349 ( 0.0000, 0.0000, 0.0000) 41 O 0.003072 6.285711 25.871206 ( 0.0000, 0.0000, 0.0000) 42 O 4.404815 7.740002 24.707985 ( 0.0000, 0.0000, 0.0000) 43 O 1.985907 7.739346 24.701666 ( 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 0.000176 -0.003340 21.443234 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198063 1.512866 21.455114 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193782 -0.002649 24.920638 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003344 1.625074 24.736754 ( 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 0.000408 3.101782 21.445853 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198280 4.659568 21.406105 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000242 6.217894 21.446524 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197987 7.803195 21.455454 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002535 7.701277 24.740957 ( 0.0000, 0.0000, 0.0000) 68 O 3.183827 0.024556 26.608422 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195620 6.144437 24.549305 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.194320 3.172950 24.539426 ( 0.0000, 0.0000, 2.8000) 71 O 1.981059 1.584203 24.680536 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002625 4.660132 24.655972 ( 0.0000, 0.0000, 2.8000) 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 16:46:44 -2.65 +inf -514.253385 3 1 +2.8626 iter: 2 16:47:46 -2.42 -2.57 -526.283271 3 1 +2.7017 iter: 3 16:48:46 -2.47 -1.55 -514.122080 3 1 +2.7937 iter: 4 16:49:46 -3.28 -2.64 -514.092225 3 1 +2.9673 iter: 5 16:50:47 -3.73 -3.14 -514.088949 3 1 +2.9724 iter: 6 16:51:48 -4.10 -3.28 -514.095310 3 1 +2.9998 iter: 7 16:52:48 -4.41 -3.30 -514.094042 3 1 +2.9772 iter: 8 16:53:49 -4.80 -3.52 -514.094116 2 1 +2.9725 iter: 9 16:54:49 -4.99 -3.55 -514.098763 2 1 +2.9519 iter: 10 16:55:51 -5.54 -3.49 -514.095306 2 1 +2.9570 iter: 11 16:56:51 -5.43 -3.80 -514.096902 2 1 +2.9530 iter: 12 16:57:51 -5.27 -3.74 -514.094265 2 1 +2.9715 iter: 13 16:58:52 -5.60 -3.86 -514.094626 2 1 +2.9609 iter: 14 16:59:53 -6.23 -4.04 -514.094901 2 1 +2.9653 iter: 15 17:00:53 -6.56 -4.10 -514.096160 2 1 +2.9605 iter: 16 17:01:54 -6.79 -4.13 -514.095254 2 1 +2.9638 iter: 17 17:02:54 -6.84 -4.25 -514.096098 2 1 +2.9654 iter: 18 17:03:54 -6.83 -4.41 -514.096051 2 1 +2.9663 iter: 19 17:04:55 -6.85 -4.50 -514.096290 2 1 +2.9657 iter: 20 17:05:55 -6.87 -4.55 -514.096450 2 1 +2.9696 iter: 21 17:06:56 -6.97 -4.54 -514.096927 2 1 +2.9673 iter: 22 17:07:56 -7.31 -4.54 -514.096595 2 1 +2.9684 iter: 23 17:08:57 -7.54 -4.72 -514.096845 2 1 +2.9683 Converged after 23 iterations. Dipole moment: (-58.876075, -49.200771, -0.328612) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.959536) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001727) 1 O ( 0.000000, 0.000000, 0.026379) 2 O ( 0.000000, 0.000000, -0.009066) 3 O ( 0.000000, 0.000000, -0.009067) 4 O ( 0.000000, 0.000000, -0.012392) 5 O ( 0.000000, 0.000000, -0.003071) 6 O ( 0.000000, 0.000000, -0.000868) 7 O ( 0.000000, 0.000000, -0.000861) 8 O ( 0.000000, 0.000000, 0.024879) 9 O ( 0.000000, 0.000000, 0.009922) 10 O ( 0.000000, 0.000000, 0.001507) 11 O ( 0.000000, 0.000000, 0.001497) 12 O ( 0.000000, 0.000000, -0.002019) 13 O ( 0.000000, 0.000000, 0.015488) 14 O ( 0.000000, 0.000000, 0.000319) 15 O ( 0.000000, 0.000000, 0.025510) 16 O ( 0.000000, 0.000000, -0.009022) 17 O ( 0.000000, 0.000000, -0.009024) 18 O ( 0.000000, 0.000000, -0.005040) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000886) 21 O ( 0.000000, 0.000000, -0.000889) 22 O ( 0.000000, 0.000000, 0.040910) 23 O ( 0.000000, 0.000000, 0.049739) 24 O ( 0.000000, 0.000000, -0.003323) 25 O ( 0.000000, 0.000000, -0.003297) 26 O ( 0.000000, 0.000000, -0.153204) 27 O ( 0.000000, 0.000000, 0.045171) 28 O ( 0.000000, 0.000000, 0.045229) 29 O ( 0.000000, 0.000000, 0.000371) 30 O ( 0.000000, 0.000000, 0.025555) 31 O ( 0.000000, 0.000000, -0.009060) 32 O ( 0.000000, 0.000000, -0.009062) 33 O ( 0.000000, 0.000000, -0.005333) 34 O ( 0.000000, 0.000000, 0.000067) 35 O ( 0.000000, 0.000000, -0.000926) 36 O ( 0.000000, 0.000000, -0.000919) 37 O ( 0.000000, 0.000000, 0.039917) 38 O ( 0.000000, 0.000000, 0.052200) 39 O ( 0.000000, 0.000000, 0.001616) 40 O ( 0.000000, 0.000000, 0.001642) 41 O ( 0.000000, 0.000000, -0.161299) 42 O ( 0.000000, 0.000000, 0.015705) 43 O ( 0.000000, 0.000000, 0.015511) 44 O ( 0.000000, 0.000000, 0.140627) 45 O ( 0.000000, 0.000000, 0.140415) 46 O ( 0.000000, 0.000000, 0.140396) 47 Ru ( 0.000000, 0.000000, -0.122446) 48 Ru ( 0.000000, 0.000000, 0.576448) 49 Ru ( 0.000000, 0.000000, -0.083840) 50 Ru ( 0.000000, 0.000000, 0.020268) 51 Ru ( 0.000000, 0.000000, 0.107695) 52 Ru ( 0.000000, 0.000000, 0.001796) 53 Ru ( 0.000000, 0.000000, -0.064625) 54 Ru ( 0.000000, 0.000000, -0.328641) 55 Ru ( 0.000000, 0.000000, -0.141443) 56 Ru ( 0.000000, 0.000000, 0.577720) 57 Ru ( 0.000000, 0.000000, -0.076432) 58 Ru ( 0.000000, 0.000000, 0.040190) 59 Ru ( 0.000000, 0.000000, -0.029945) 60 Ru ( 0.000000, 0.000000, -0.074080) 61 Ru ( 0.000000, 0.000000, -0.140873) 62 Ru ( 0.000000, 0.000000, 0.576597) 63 Ru ( 0.000000, 0.000000, -0.075779) 64 Ru ( 0.000000, 0.000000, 0.019592) 65 Ru ( 0.000000, 0.000000, -0.030322) 66 Ru ( 0.000000, 0.000000, 0.006421) 67 Ru ( 0.000000, 0.000000, -0.354333) 68 O ( 0.000000, 0.000000, -0.085838) 69 Ni ( 0.000000, 0.000000, 0.706031) 70 Ni ( 0.000000, 0.000000, 0.682039) 71 O ( 0.000000, 0.000000, 0.015252) 72 Ni ( 0.000000, 0.000000, 0.646397) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +377.385766 Potential: -531.713124 External: +0.000000 XC: -382.858254 Entropy (-ST): -1.632417 Local: +23.904974 -------------------------- Free energy: -514.913054 Extrapolated: -514.096845 Dipole-layer corrected work functions: 5.648292, 6.645274 eV Spin contamination: 2.486135 electrons Fermi level: -6.14678 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.32435 0.28506 -6.09844 0.12715 0 338 -6.20150 0.21116 -6.08185 0.11438 0 339 -6.17274 0.18817 -6.05843 0.09748 0 340 -6.14845 0.16806 -6.01669 0.07134 1 337 -6.29032 0.26924 -6.15430 0.17293 1 338 -6.27865 0.26299 -6.06783 0.10409 1 339 -6.20975 0.21747 -6.03646 0.08305 1 340 -6.16539 0.18213 -6.01353 0.06958 No gap Forces in eV/Ang: 0 O 0.00020 -0.00157 -0.31707 1 O 0.00014 0.00093 0.43039 2 O -0.47328 -0.00164 -0.67092 3 O 0.47321 -0.00166 -0.67093 4 O 0.00016 -0.00015 -0.03472 5 O 0.00202 -0.01018 0.37435 6 O -0.01084 0.00385 -0.07140 7 O 0.01083 0.00391 -0.07102 8 O -0.00530 -0.00360 0.02973 9 O 0.00066 0.00386 -0.03573 10 O 0.00789 -0.01836 -0.00940 11 O -0.00900 -0.01814 -0.00878 12 O 0.00109 0.00456 0.00463 13 O 0.00975 0.00614 0.02273 14 O 0.00014 0.00881 -0.35337 15 O 0.00009 0.01309 0.40098 16 O -0.46688 -0.00005 -0.67100 17 O 0.46678 -0.00004 -0.67099 18 O 0.00048 0.00431 -0.02752 19 O 0.00337 -0.11868 0.54002 20 O -0.05920 -0.00463 -0.03535 21 O 0.05913 -0.00460 -0.03464 22 O -0.00121 -0.07763 0.02271 23 O -0.00098 -0.03400 -0.01075 24 O -0.02475 0.00651 0.02821 25 O 0.01964 0.00709 0.03334 26 O -0.00548 -0.03192 0.10290 27 O -0.00440 0.03820 -0.01126 28 O 0.00255 0.02238 -0.00314 29 O 0.00023 -0.01213 -0.35248 30 O -0.00001 -0.01095 0.40136 31 O -0.47347 0.00163 -0.67099 32 O 0.47339 0.00163 -0.67101 33 O -0.00075 0.01778 -0.02825 34 O 0.00381 0.09523 0.54884 35 O -0.01182 -0.00965 -0.06833 36 O 0.01193 -0.00973 -0.06763 37 O 0.00682 0.08922 0.02256 38 O -0.00377 0.05006 -0.02600 39 O 0.01081 0.02052 -0.02492 40 O -0.01181 0.02004 -0.02324 41 O -0.00999 0.03717 0.10758 42 O 0.00987 -0.00796 -0.00239 43 O -0.00245 0.00247 0.01615 44 O 0.00006 0.00070 1.52364 45 O -0.00004 -0.00096 1.51298 46 O 0.00003 0.00265 1.51346 47 Ru 0.00007 0.00001 1.64814 48 Ru -0.00000 0.02289 -2.46202 49 Ru -0.00025 -0.00516 0.16806 50 Ru -0.00089 0.01438 -0.29435 51 Ru -0.00093 0.00018 -0.03056 52 Ru -0.00156 0.07050 0.04806 53 Ru 0.00187 0.01177 0.00030 54 Ru 0.00229 -0.08027 -0.02603 55 Ru 0.00009 -0.00037 1.65643 56 Ru 0.00014 -0.00086 -2.44492 57 Ru -0.00040 -0.07304 0.27244 58 Ru -0.00147 0.00264 -0.34435 59 Ru -0.00124 0.02828 -0.01217 60 Ru -0.00149 -0.00272 0.06971 61 Ru 0.00011 0.00002 1.65638 62 Ru 0.00003 -0.02264 -2.46314 63 Ru -0.00004 0.05571 0.26516 64 Ru -0.00119 -0.00953 -0.29360 65 Ru -0.00163 -0.02315 -0.00161 66 Ru -0.00198 -0.05249 0.04846 67 Ru 0.00182 0.08054 -0.03106 68 O 0.00257 -0.00922 0.01705 69 Ni 0.00273 -0.01226 -0.00523 70 Ni 0.00409 0.01332 0.00475 71 O -0.01045 0.01550 0.01467 72 Ni 0.00063 -0.00102 0.03514 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197700 -0.002841 20.154170 ( 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 -0.002454 -0.005344 23.376577 ( 0.0000, 0.0000, 0.0000) 9 O 3.198188 -0.003559 22.758172 ( 0.0000, 0.0000, 0.0000) 10 O 1.240955 1.539341 21.422235 ( 0.0000, 0.0000, 0.0000) 11 O 5.154981 1.539597 21.421508 ( 0.0000, 0.0000, 0.0000) 12 O -0.003194 -0.000242 25.760701 ( 0.0000, 0.0000, 0.0000) 13 O 4.406608 1.584192 24.687324 ( 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 3.197721 3.093784 20.161740 ( 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 -0.001656 3.079109 23.362272 ( 0.0000, 0.0000, 0.0000) 23 O 3.198282 3.105603 22.581709 ( 0.0000, 0.0000, 0.0000) 24 O 1.241647 4.658404 21.406618 ( 0.0000, 0.0000, 0.0000) 25 O 5.154725 4.658327 21.404926 ( 0.0000, 0.0000, 0.0000) 26 O -0.001937 3.031887 25.874739 ( 0.0000, 0.0000, 0.0000) 27 O 4.390864 4.655626 24.824199 ( 0.0000, 0.0000, 0.0000) 28 O 1.999046 4.658254 24.819582 ( 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 3.197797 6.223022 20.160972 ( 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 -0.002517 6.243998 23.363590 ( 0.0000, 0.0000, 0.0000) 38 O 3.198499 6.214341 22.585702 ( 0.0000, 0.0000, 0.0000) 39 O 1.241141 7.780386 21.422049 ( 0.0000, 0.0000, 0.0000) 40 O 5.154567 7.780347 21.420681 ( 0.0000, 0.0000, 0.0000) 41 O 0.002719 6.289520 25.873373 ( 0.0000, 0.0000, 0.0000) 42 O 4.404931 7.740627 24.708001 ( 0.0000, 0.0000, 0.0000) 43 O 1.985867 7.740026 24.702142 ( 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 0.000147 -0.003365 21.443279 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198067 1.513226 21.455023 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193885 -0.002310 24.920784 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003274 1.623860 24.736635 ( 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 0.000367 3.101264 21.446088 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198214 4.659748 21.406870 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000201 6.218516 21.446532 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197923 7.803302 21.455131 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002440 7.702652 24.741033 ( 0.0000, 0.0000, 0.0000) 68 O 3.183968 0.024229 26.608198 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195659 6.144871 24.550169 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.194382 3.172916 24.540730 ( 0.0000, 0.0000, 2.8000) 71 O 1.981192 1.584050 24.681209 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002638 4.659818 24.657242 ( 0.0000, 0.0000, 2.8000) 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 17:11:19 -3.79 +inf -514.101254 3 1 +3.0305 iter: 2 17:12:20 -3.46 -3.11 -515.154993 3 1 +2.4262 iter: 3 17:13:21 -3.35 -2.12 -514.069443 2 1 +2.8689 iter: 4 17:14:22 -3.99 -3.33 -514.091857 3 1 +2.9540 iter: 5 17:15:22 -4.32 -3.88 -514.094804 2 1 +2.9952 iter: 6 17:16:23 -4.74 -3.67 -514.097159 2 1 +2.9909 iter: 7 17:17:24 -5.32 -4.02 -514.098858 2 1 +2.9833 iter: 8 17:18:24 -5.90 -4.03 -514.098338 2 1 +2.9809 iter: 9 17:19:25 -6.23 -4.19 -514.097950 2 1 +2.9885 iter: 10 17:20:26 -6.28 -4.15 -514.099163 2 1 +2.9797 iter: 11 17:21:26 -6.33 -4.09 -514.098121 1 1 +2.9849 iter: 12 17:22:27 -6.47 -4.41 -514.098091 2 1 +2.9881 iter: 13 17:23:27 -6.80 -4.25 -514.098831 2 1 +2.9870 iter: 14 17:24:29 -7.25 -4.50 -514.098615 2 1 +2.9852 iter: 15 17:25:30 -7.71 -4.70 -514.098654 2 1 +2.9854 Converged after 15 iterations. Dipole moment: (-58.852235, -49.226955, -0.328338) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.977691) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001497) 1 O ( 0.000000, 0.000000, 0.026410) 2 O ( 0.000000, 0.000000, -0.009634) 3 O ( 0.000000, 0.000000, -0.009635) 4 O ( 0.000000, 0.000000, -0.012590) 5 O ( 0.000000, 0.000000, -0.003005) 6 O ( 0.000000, 0.000000, -0.000877) 7 O ( 0.000000, 0.000000, -0.000869) 8 O ( 0.000000, 0.000000, 0.024927) 9 O ( 0.000000, 0.000000, 0.010040) 10 O ( 0.000000, 0.000000, 0.001465) 11 O ( 0.000000, 0.000000, 0.001460) 12 O ( 0.000000, 0.000000, -0.000785) 13 O ( 0.000000, 0.000000, 0.015584) 14 O ( 0.000000, 0.000000, 0.000154) 15 O ( 0.000000, 0.000000, 0.025481) 16 O ( 0.000000, 0.000000, -0.009490) 17 O ( 0.000000, 0.000000, -0.009492) 18 O ( 0.000000, 0.000000, -0.005141) 19 O ( 0.000000, 0.000000, 0.000085) 20 O ( 0.000000, 0.000000, -0.000889) 21 O ( 0.000000, 0.000000, -0.000893) 22 O ( 0.000000, 0.000000, 0.043017) 23 O ( 0.000000, 0.000000, 0.049977) 24 O ( 0.000000, 0.000000, -0.003309) 25 O ( 0.000000, 0.000000, -0.003283) 26 O ( 0.000000, 0.000000, -0.155240) 27 O ( 0.000000, 0.000000, 0.045818) 28 O ( 0.000000, 0.000000, 0.045890) 29 O ( 0.000000, 0.000000, 0.000194) 30 O ( 0.000000, 0.000000, 0.025531) 31 O ( 0.000000, 0.000000, -0.009634) 32 O ( 0.000000, 0.000000, -0.009636) 33 O ( 0.000000, 0.000000, -0.005420) 34 O ( 0.000000, 0.000000, 0.000144) 35 O ( 0.000000, 0.000000, -0.000936) 36 O ( 0.000000, 0.000000, -0.000928) 37 O ( 0.000000, 0.000000, 0.041999) 38 O ( 0.000000, 0.000000, 0.052516) 39 O ( 0.000000, 0.000000, 0.001578) 40 O ( 0.000000, 0.000000, 0.001603) 41 O ( 0.000000, 0.000000, -0.163442) 42 O ( 0.000000, 0.000000, 0.015830) 43 O ( 0.000000, 0.000000, 0.015634) 44 O ( 0.000000, 0.000000, 0.140895) 45 O ( 0.000000, 0.000000, 0.140458) 46 O ( 0.000000, 0.000000, 0.140445) 47 Ru ( 0.000000, 0.000000, -0.132241) 48 Ru ( 0.000000, 0.000000, 0.578753) 49 Ru ( 0.000000, 0.000000, -0.084937) 50 Ru ( 0.000000, 0.000000, 0.021355) 51 Ru ( 0.000000, 0.000000, 0.106848) 52 Ru ( 0.000000, 0.000000, 0.002036) 53 Ru ( 0.000000, 0.000000, -0.064686) 54 Ru ( 0.000000, 0.000000, -0.332651) 55 Ru ( 0.000000, 0.000000, -0.147717) 56 Ru ( 0.000000, 0.000000, 0.577131) 57 Ru ( 0.000000, 0.000000, -0.076996) 58 Ru ( 0.000000, 0.000000, 0.041127) 59 Ru ( 0.000000, 0.000000, -0.029534) 60 Ru ( 0.000000, 0.000000, -0.075883) 61 Ru ( 0.000000, 0.000000, -0.147365) 62 Ru ( 0.000000, 0.000000, 0.579038) 63 Ru ( 0.000000, 0.000000, -0.076259) 64 Ru ( 0.000000, 0.000000, 0.020529) 65 Ru ( 0.000000, 0.000000, -0.029467) 66 Ru ( 0.000000, 0.000000, 0.006636) 67 Ru ( 0.000000, 0.000000, -0.358922) 68 O ( 0.000000, 0.000000, -0.086035) 69 Ni ( 0.000000, 0.000000, 0.713245) 70 Ni ( 0.000000, 0.000000, 0.687426) 71 O ( 0.000000, 0.000000, 0.015342) 72 Ni ( 0.000000, 0.000000, 0.679074) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +377.509076 Potential: -531.798817 External: +0.000000 XC: -382.895209 Entropy (-ST): -1.632419 Local: +23.902505 -------------------------- Free energy: -514.914864 Extrapolated: -514.098654 Dipole-layer corrected work functions: 5.648553, 6.644701 eV Spin contamination: 2.533083 electrons Fermi level: -6.14663 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.32402 0.28498 -6.09896 0.12768 0 338 -6.20164 0.21139 -6.08219 0.11475 0 339 -6.17302 0.18853 -6.05819 0.09742 0 340 -6.15214 0.17126 -6.01549 0.07075 1 337 -6.28985 0.26908 -6.15468 0.17337 1 338 -6.27898 0.26326 -6.06715 0.10371 1 339 -6.20978 0.21761 -6.03487 0.08215 1 340 -6.16284 0.18015 -6.01262 0.06917 No gap Forces in eV/Ang: 0 O 0.00018 -0.00171 -0.31692 1 O 0.00013 0.00079 0.42998 2 O -0.47447 -0.00169 -0.67047 3 O 0.47441 -0.00171 -0.67048 4 O 0.00008 -0.00070 -0.00844 5 O 0.00195 -0.00929 0.37230 6 O -0.01119 0.00554 -0.07128 7 O 0.01122 0.00560 -0.07092 8 O -0.00506 -0.00242 0.04077 9 O -0.00000 0.00495 -0.04654 10 O 0.00543 -0.01667 -0.01226 11 O -0.00716 -0.01626 -0.01221 12 O -0.00033 0.00444 -0.01489 13 O 0.00618 0.00729 0.01844 14 O 0.00013 0.00836 -0.35405 15 O 0.00008 0.01342 0.40028 16 O -0.46761 -0.00001 -0.67041 17 O 0.46752 0.00001 -0.67041 18 O 0.00055 0.00635 -0.02675 19 O 0.00301 -0.11532 0.54161 20 O -0.05793 -0.00445 -0.03549 21 O 0.05791 -0.00446 -0.03493 22 O -0.00047 -0.06994 0.02763 23 O -0.00097 -0.02782 0.01051 24 O -0.01414 0.00821 0.02596 25 O 0.00912 0.00860 0.03085 26 O -0.00751 -0.04429 0.09300 27 O -0.02554 0.04025 -0.00503 28 O 0.02419 0.01969 0.00452 29 O 0.00021 -0.01166 -0.35290 30 O -0.00001 -0.01129 0.40050 31 O -0.47466 0.00162 -0.67055 32 O 0.47458 0.00161 -0.67057 33 O -0.00055 0.01303 -0.02160 34 O 0.00341 0.09060 0.54867 35 O -0.01199 -0.01071 -0.06913 36 O 0.01213 -0.01074 -0.06852 37 O 0.00703 0.08425 0.03032 38 O -0.00231 0.03973 -0.00675 39 O 0.00817 0.02192 -0.02716 40 O -0.00929 0.02082 -0.02535 41 O -0.00840 0.03032 0.08985 42 O 0.00491 -0.00826 -0.00604 43 O 0.00225 0.00046 0.01122 44 O 0.00006 0.00063 1.52333 45 O -0.00003 -0.00129 1.51320 46 O 0.00002 0.00286 1.51365 47 Ru 0.00007 -0.00007 1.65043 48 Ru -0.00000 0.02275 -2.46390 49 Ru -0.00023 -0.00444 0.15925 50 Ru -0.00095 0.01401 -0.29521 51 Ru -0.00091 0.00205 -0.04895 52 Ru -0.00218 0.04970 0.04042 53 Ru 0.00060 0.00683 -0.01252 54 Ru 0.00223 -0.04749 -0.02045 55 Ru 0.00009 -0.00058 1.65878 56 Ru 0.00014 -0.00072 -2.44538 57 Ru -0.00032 -0.07249 0.27394 58 Ru -0.00145 0.00278 -0.34169 59 Ru -0.00118 0.02756 -0.02239 60 Ru -0.00113 0.00019 0.05427 61 Ru 0.00011 0.00034 1.65871 62 Ru 0.00003 -0.02263 -2.46502 63 Ru 0.00009 0.05598 0.26429 64 Ru -0.00120 -0.00916 -0.29562 65 Ru -0.00178 -0.02257 -0.00660 66 Ru -0.00125 -0.03427 0.04400 67 Ru 0.00180 0.04218 -0.02665 68 O 0.00153 -0.00940 0.03344 69 Ni 0.00175 -0.01839 -0.01441 70 Ni 0.00418 0.02525 -0.00409 71 O -0.00667 0.01568 0.00954 72 Ni 0.00118 0.00575 0.04560 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O 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 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 3.197724 -0.002028 20.150745 ( 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 -0.002861 -0.005190 23.375113 ( 0.0000, 0.0000, 0.0000) 9 O 3.198123 -0.003100 22.758020 ( 0.0000, 0.0000, 0.0000) 10 O 1.242024 1.538443 21.420863 ( 0.0000, 0.0000, 0.0000) 11 O 5.153773 1.538632 21.420265 ( 0.0000, 0.0000, 0.0000) 12 O -0.002497 0.000153 25.761873 ( 0.0000, 0.0000, 0.0000) 13 O 4.406189 1.582663 24.690793 ( 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 3.197784 3.097140 20.161680 ( 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 -0.002166 3.070426 23.362024 ( 0.0000, 0.0000, 0.0000) 23 O 3.198066 3.105020 22.581833 ( 0.0000, 0.0000, 0.0000) 24 O 1.238410 4.659026 21.411006 ( 0.0000, 0.0000, 0.0000) 25 O 5.157388 4.659101 21.409996 ( 0.0000, 0.0000, 0.0000) 26 O -0.002798 3.016191 25.884430 ( 0.0000, 0.0000, 0.0000) 27 O 4.396310 4.658460 24.820796 ( 0.0000, 0.0000, 0.0000) 28 O 1.994122 4.659704 24.817592 ( 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 3.197708 6.222380 20.160302 ( 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 -0.001942 6.255302 23.363128 ( 0.0000, 0.0000, 0.0000) 38 O 3.197569 6.217023 22.584871 ( 0.0000, 0.0000, 0.0000) 39 O 1.242203 7.781531 21.418522 ( 0.0000, 0.0000, 0.0000) 40 O 5.153199 7.781338 21.417425 ( 0.0000, 0.0000, 0.0000) 41 O 0.001195 6.305113 25.883114 ( 0.0000, 0.0000, 0.0000) 42 O 4.405289 7.742940 24.707799 ( 0.0000, 0.0000, 0.0000) 43 O 1.985946 7.742673 24.704076 ( 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 0.000013 -0.003350 21.441775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198015 1.514757 21.455066 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194263 -0.001000 24.920817 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002953 1.619490 24.736068 ( 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 0.000180 3.099617 21.446210 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197938 4.660602 21.410324 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000004 6.220683 21.446249 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197666 7.803857 21.454433 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002019 7.707366 24.741082 ( 0.0000, 0.0000, 0.0000) 68 O 3.184522 0.022724 26.608431 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195811 6.146058 24.553001 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.194720 3.173727 24.545563 ( 0.0000, 0.0000, 2.8000) 71 O 1.981761 1.583762 24.683900 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002642 4.658933 24.663687 ( 0.0000, 0.0000, 2.8000) 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 17:27:51 -2.58 +inf -514.217341 3 1 +2.9522 iter: 2 17:28:50 -2.60 -2.65 -521.943224 2 1 +3.1085 iter: 3 17:29:51 -2.65 -1.63 -514.084789 3 1 +3.1110 iter: 4 17:30:51 -3.33 -2.85 -514.100421 3 1 +3.0363 iter: 5 17:31:52 -3.83 -3.07 -514.098862 3 1 +3.0982 iter: 6 17:32:52 -4.24 -3.43 -514.099979 3 1 +3.0885 iter: 7 17:33:53 -4.64 -3.47 -514.101204 2 1 +3.0828 iter: 8 17:34:53 -4.96 -3.57 -514.104473 1 1 +3.0652 iter: 9 17:35:54 -5.43 -3.61 -514.101059 2 1 +3.0747 iter: 10 17:36:54 -5.07 -3.57 -514.109657 2 1 +3.0558 iter: 11 17:37:54 -5.24 -3.36 -514.103630 2 1 +3.0736 iter: 12 17:38:55 -5.50 -3.90 -514.104423 3 1 +3.0594 iter: 13 17:39:55 -5.92 -3.67 -514.102937 2 1 +3.0712 iter: 14 17:40:55 -6.36 -4.11 -514.102954 2 1 +3.0750 iter: 15 17:41:55 -6.45 -4.24 -514.102787 2 1 +3.0808 iter: 16 17:42:57 -6.52 -4.20 -514.103788 2 1 +3.0823 iter: 17 17:43:57 -6.71 -4.40 -514.103279 2 1 +3.0863 iter: 18 17:44:58 -6.62 -4.24 -514.104176 2 1 +3.0822 iter: 19 17:45:59 -6.86 -4.28 -514.104000 2 1 +3.0870 iter: 20 17:46:59 -7.02 -4.54 -514.104196 2 1 +3.0873 iter: 21 17:48:00 -7.13 -4.58 -514.104299 2 1 +3.0894 iter: 22 17:49:00 -7.18 -4.69 -514.104398 2 1 +3.0907 iter: 23 17:50:01 -7.20 -4.68 -514.104047 2 1 +3.0937 iter: 24 17:51:01 -7.41 -4.53 -514.104566 2 1 +3.0923 Converged after 24 iterations. Dipole moment: (-58.740930, -49.337872, -0.330111) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.083240) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001317) 1 O ( 0.000000, 0.000000, 0.026523) 2 O ( 0.000000, 0.000000, -0.010193) 3 O ( 0.000000, 0.000000, -0.010195) 4 O ( 0.000000, 0.000000, -0.012826) 5 O ( 0.000000, 0.000000, -0.003038) 6 O ( 0.000000, 0.000000, -0.000841) 7 O ( 0.000000, 0.000000, -0.000835) 8 O ( 0.000000, 0.000000, 0.025153) 9 O ( 0.000000, 0.000000, 0.010599) 10 O ( 0.000000, 0.000000, 0.001358) 11 O ( 0.000000, 0.000000, 0.001380) 12 O ( 0.000000, 0.000000, 0.001868) 13 O ( 0.000000, 0.000000, 0.015975) 14 O ( 0.000000, 0.000000, 0.000152) 15 O ( 0.000000, 0.000000, 0.025532) 16 O ( 0.000000, 0.000000, -0.009921) 17 O ( 0.000000, 0.000000, -0.009921) 18 O ( 0.000000, 0.000000, -0.005389) 19 O ( 0.000000, 0.000000, 0.000066) 20 O ( 0.000000, 0.000000, -0.000853) 21 O ( 0.000000, 0.000000, -0.000858) 22 O ( 0.000000, 0.000000, 0.048926) 23 O ( 0.000000, 0.000000, 0.050548) 24 O ( 0.000000, 0.000000, -0.003012) 25 O ( 0.000000, 0.000000, -0.002994) 26 O ( 0.000000, 0.000000, -0.158509) 27 O ( 0.000000, 0.000000, 0.048588) 28 O ( 0.000000, 0.000000, 0.048737) 29 O ( 0.000000, 0.000000, 0.000176) 30 O ( 0.000000, 0.000000, 0.025583) 31 O ( 0.000000, 0.000000, -0.010200) 32 O ( 0.000000, 0.000000, -0.010203) 33 O ( 0.000000, 0.000000, -0.005595) 34 O ( 0.000000, 0.000000, 0.000108) 35 O ( 0.000000, 0.000000, -0.000891) 36 O ( 0.000000, 0.000000, -0.000886) 37 O ( 0.000000, 0.000000, 0.047974) 38 O ( 0.000000, 0.000000, 0.052777) 39 O ( 0.000000, 0.000000, 0.001474) 40 O ( 0.000000, 0.000000, 0.001491) 41 O ( 0.000000, 0.000000, -0.165708) 42 O ( 0.000000, 0.000000, 0.016239) 43 O ( 0.000000, 0.000000, 0.016035) 44 O ( 0.000000, 0.000000, 0.141705) 45 O ( 0.000000, 0.000000, 0.140959) 46 O ( 0.000000, 0.000000, 0.140939) 47 Ru ( 0.000000, 0.000000, -0.142072) 48 Ru ( 0.000000, 0.000000, 0.583202) 49 Ru ( 0.000000, 0.000000, -0.085987) 50 Ru ( 0.000000, 0.000000, 0.022326) 51 Ru ( 0.000000, 0.000000, 0.105257) 52 Ru ( 0.000000, 0.000000, 0.003975) 53 Ru ( 0.000000, 0.000000, -0.064765) 54 Ru ( 0.000000, 0.000000, -0.338706) 55 Ru ( 0.000000, 0.000000, -0.153611) 56 Ru ( 0.000000, 0.000000, 0.577822) 57 Ru ( 0.000000, 0.000000, -0.077446) 58 Ru ( 0.000000, 0.000000, 0.042166) 59 Ru ( 0.000000, 0.000000, -0.024014) 60 Ru ( 0.000000, 0.000000, -0.079138) 61 Ru ( 0.000000, 0.000000, -0.153524) 62 Ru ( 0.000000, 0.000000, 0.583570) 63 Ru ( 0.000000, 0.000000, -0.076706) 64 Ru ( 0.000000, 0.000000, 0.021351) 65 Ru ( 0.000000, 0.000000, -0.023637) 66 Ru ( 0.000000, 0.000000, 0.007866) 67 Ru ( 0.000000, 0.000000, -0.359992) 68 O ( 0.000000, 0.000000, -0.086584) 69 Ni ( 0.000000, 0.000000, 0.723907) 70 Ni ( 0.000000, 0.000000, 0.698803) 71 O ( 0.000000, 0.000000, 0.015726) 72 Ni ( 0.000000, 0.000000, 0.752942) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.321668 Potential: -532.498660 External: +0.000000 XC: -383.011765 Entropy (-ST): -1.631258 Local: +23.899819 -------------------------- Free energy: -514.920195 Extrapolated: -514.104566 Dipole-layer corrected work functions: 5.647826, 6.649354 eV Spin contamination: 2.570314 electrons Fermi level: -6.14859 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.32904 0.28623 -6.10220 0.12868 0 338 -6.20474 0.21227 -6.08288 0.11380 0 339 -6.17786 0.19088 -6.06113 0.09810 0 340 -6.16553 0.18075 -6.01646 0.07020 1 337 -6.29065 0.26848 -6.15727 0.17390 1 338 -6.28127 0.26344 -6.06727 0.10241 1 339 -6.21308 0.21862 -6.02636 0.07585 1 340 -6.16388 0.17938 -6.01365 0.06866 No gap Forces in eV/Ang: 0 O 0.00012 -0.00208 -0.31433 1 O 0.00008 0.00038 0.42781 2 O -0.47342 -0.00172 -0.67017 3 O 0.47334 -0.00173 -0.67019 4 O -0.00039 -0.00149 0.04691 5 O 0.00206 -0.00718 0.35671 6 O -0.01023 0.00837 -0.07101 7 O 0.01033 0.00846 -0.07063 8 O -0.00359 -0.00310 0.04601 9 O -0.00094 0.00527 -0.05023 10 O -0.00676 -0.00218 -0.00745 11 O 0.00320 -0.00176 -0.00870 12 O -0.00406 0.00244 -0.02339 13 O -0.00020 0.02247 0.00732 14 O 0.00012 0.00601 -0.35392 15 O 0.00004 0.01323 0.40138 16 O -0.46566 -0.00000 -0.66966 17 O 0.46558 0.00002 -0.66967 18 O -0.00024 -0.00176 -0.00692 19 O 0.00233 -0.10189 0.54377 20 O -0.05517 -0.00353 -0.03875 21 O 0.05512 -0.00369 -0.03821 22 O -0.00577 -0.01142 0.01042 23 O 0.00014 -0.01618 0.04590 24 O 0.04232 0.01040 -0.00095 25 O -0.04252 0.00928 0.00154 26 O -0.00444 -0.07717 0.04281 27 O -0.06586 0.01951 0.01658 28 O 0.06976 0.00010 0.02734 29 O 0.00018 -0.00919 -0.35284 30 O -0.00000 -0.01163 0.40054 31 O -0.47364 0.00161 -0.67028 32 O 0.47357 0.00159 -0.67030 33 O -0.00066 0.00903 0.01333 34 O 0.00227 0.07517 0.54562 35 O -0.01079 -0.01178 -0.06942 36 O 0.01088 -0.01168 -0.06886 37 O -0.00540 0.00126 0.00671 38 O 0.00384 0.01693 0.03733 39 O -0.00865 0.01372 -0.00946 40 O 0.00888 0.01405 -0.00634 41 O -0.00488 0.07764 0.05856 42 O -0.00334 -0.02242 -0.01291 43 O 0.00591 -0.02197 -0.00739 44 O 0.00006 0.00045 1.52410 45 O -0.00000 -0.00173 1.51469 46 O -0.00000 0.00267 1.51505 47 Ru 0.00007 -0.00020 1.64909 48 Ru 0.00002 0.02179 -2.46362 49 Ru -0.00018 -0.00264 0.14804 50 Ru -0.00105 0.01292 -0.29845 51 Ru -0.00237 0.00452 -0.06363 52 Ru -0.00272 0.02181 0.01618 53 Ru 0.00129 -0.00073 0.03737 54 Ru 0.00051 0.03111 0.04676 55 Ru 0.00007 -0.00129 1.65714 56 Ru 0.00011 -0.00034 -2.44269 57 Ru -0.00019 -0.06389 0.27863 58 Ru -0.00090 0.00232 -0.33597 59 Ru -0.00142 0.01402 -0.01350 60 Ru -0.00118 0.00287 0.00276 61 Ru 0.00008 0.00119 1.65703 62 Ru 0.00004 -0.02181 -2.46451 63 Ru 0.00011 0.05320 0.26681 64 Ru -0.00091 -0.00750 -0.29860 65 Ru -0.00074 -0.00088 0.00642 66 Ru 0.00001 -0.00822 0.02147 67 Ru 0.00026 -0.04436 0.03473 68 O -0.00564 -0.00590 0.02306 69 Ni -0.00070 0.00165 -0.04140 70 Ni 0.00350 0.02880 -0.03138 71 O 0.00313 0.02184 -0.00045 72 Ni 0.00224 0.02236 0.07218 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O 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 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 3.197734 -0.001432 20.148963 ( 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 -0.003224 -0.005138 23.374676 ( 0.0000, 0.0000, 0.0000) 9 O 3.198059 -0.002672 22.757165 ( 0.0000, 0.0000, 0.0000) 10 O 1.242683 1.537790 21.419750 ( 0.0000, 0.0000, 0.0000) 11 O 5.152945 1.537933 21.419228 ( 0.0000, 0.0000, 0.0000) 12 O -0.002040 0.000484 25.762518 ( 0.0000, 0.0000, 0.0000) 13 O 4.405865 1.581941 24.693534 ( 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 3.197823 3.099602 20.161626 ( 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 -0.002686 3.063883 23.361860 ( 0.0000, 0.0000, 0.0000) 23 O 3.197911 3.104317 22.582675 ( 0.0000, 0.0000, 0.0000) 24 O 1.236854 4.659667 21.414201 ( 0.0000, 0.0000, 0.0000) 25 O 5.158529 4.659833 21.413739 ( 0.0000, 0.0000, 0.0000) 26 O -0.003489 3.002901 25.892327 ( 0.0000, 0.0000, 0.0000) 27 O 4.399355 4.660799 24.818540 ( 0.0000, 0.0000, 0.0000) 28 O 1.991565 4.660725 24.816582 ( 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 3.197627 6.222062 20.160145 ( 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 -0.001666 6.263510 23.362675 ( 0.0000, 0.0000, 0.0000) 38 O 3.196945 6.219314 22.584912 ( 0.0000, 0.0000, 0.0000) 39 O 1.242801 7.782568 21.415801 ( 0.0000, 0.0000, 0.0000) 40 O 5.152381 7.782278 21.414968 ( 0.0000, 0.0000, 0.0000) 41 O -0.000041 6.318607 25.891489 ( 0.0000, 0.0000, 0.0000) 42 O 4.405509 7.744259 24.707429 ( 0.0000, 0.0000, 0.0000) 43 O 1.986079 7.744222 24.705371 ( 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 -0.000136 -0.003269 21.439680 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197934 1.516326 21.455306 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194587 -0.000010 24.921846 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002710 1.616792 24.736724 ( 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 0.000013 3.098527 21.446228 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197705 4.661287 21.412861 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000165 6.222430 21.446260 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197471 7.804113 21.454173 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001703 7.710115 24.741990 ( 0.0000, 0.0000, 0.0000) 68 O 3.184821 0.021502 26.608785 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195911 6.147159 24.554415 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.195029 3.174724 24.548660 ( 0.0000, 0.0000, 2.8000) 71 O 1.982264 1.583933 24.685935 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002608 4.658655 24.669830 ( 0.0000, 0.0000, 2.8000) 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 17:53:21 -2.79 +inf -514.265149 3 1 +3.3812 iter: 2 17:54:22 -2.26 -2.49 -532.163692 3 1 +2.2172 iter: 3 17:55:23 -2.29 -1.51 -514.038297 3 1 +2.5778 iter: 4 17:56:23 -3.00 -2.66 -514.077836 3 1 +3.0502 iter: 5 17:57:24 -3.38 -3.19 -514.095796 3 1 +3.1296 iter: 6 17:58:24 -3.79 -3.36 -514.103176 3 1 +3.1872 iter: 7 17:59:25 -4.30 -3.43 -514.107778 2 1 +3.1695 iter: 8 18:00:25 -4.81 -3.59 -514.108753 2 1 +3.1531 iter: 9 18:01:26 -5.22 -3.53 -514.105706 2 1 +3.1697 iter: 10 18:02:26 -5.41 -3.80 -514.105484 2 1 +3.1755 iter: 11 18:03:27 -5.50 -3.87 -514.107070 2 1 +3.1795 iter: 12 18:04:27 -5.65 -3.89 -514.105830 3 1 +3.1670 iter: 13 18:05:28 -5.80 -3.86 -514.104828 2 1 +3.1880 iter: 14 18:06:28 -6.06 -3.71 -514.106184 2 1 +3.1858 iter: 15 18:07:30 -6.21 -4.25 -514.106116 2 1 +3.1851 iter: 16 18:08:30 -6.63 -4.35 -514.105977 2 1 +3.1870 iter: 17 18:09:30 -7.07 -4.28 -514.106300 2 1 +3.1888 iter: 18 18:10:31 -7.29 -4.34 -514.106342 2 1 +3.1854 iter: 19 18:11:31 -7.27 -4.43 -514.106110 2 1 +3.1898 iter: 20 18:12:32 -7.20 -4.28 -514.106512 2 1 +3.1923 iter: 21 18:13:32 -6.89 -4.44 -514.106979 2 1 +3.1936 iter: 22 18:14:33 -6.91 -4.56 -514.106775 2 1 +3.1965 iter: 23 18:15:33 -7.21 -4.67 -514.107040 2 1 +3.1983 iter: 24 18:16:34 -7.37 -4.79 -514.107189 2 1 +3.1978 iter: 25 18:17:34 -7.61 -4.62 -514.107154 2 1 +3.1991 Converged after 25 iterations. Dipole moment: (-58.622022, -49.420830, -0.328989) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.188863) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001280) 1 O ( 0.000000, 0.000000, 0.026591) 2 O ( 0.000000, 0.000000, -0.010332) 3 O ( 0.000000, 0.000000, -0.010335) 4 O ( 0.000000, 0.000000, -0.012910) 5 O ( 0.000000, 0.000000, -0.003158) 6 O ( 0.000000, 0.000000, -0.000801) 7 O ( 0.000000, 0.000000, -0.000798) 8 O ( 0.000000, 0.000000, 0.025573) 9 O ( 0.000000, 0.000000, 0.011213) 10 O ( 0.000000, 0.000000, 0.001305) 11 O ( 0.000000, 0.000000, 0.001353) 12 O ( 0.000000, 0.000000, 0.003728) 13 O ( 0.000000, 0.000000, 0.016312) 14 O ( 0.000000, 0.000000, 0.000296) 15 O ( 0.000000, 0.000000, 0.025568) 16 O ( 0.000000, 0.000000, -0.009974) 17 O ( 0.000000, 0.000000, -0.009973) 18 O ( 0.000000, 0.000000, -0.005598) 19 O ( 0.000000, 0.000000, -0.000054) 20 O ( 0.000000, 0.000000, -0.000816) 21 O ( 0.000000, 0.000000, -0.000823) 22 O ( 0.000000, 0.000000, 0.054124) 23 O ( 0.000000, 0.000000, 0.051055) 24 O ( 0.000000, 0.000000, -0.002662) 25 O ( 0.000000, 0.000000, -0.002648) 26 O ( 0.000000, 0.000000, -0.160498) 27 O ( 0.000000, 0.000000, 0.051212) 28 O ( 0.000000, 0.000000, 0.051387) 29 O ( 0.000000, 0.000000, 0.000312) 30 O ( 0.000000, 0.000000, 0.025613) 31 O ( 0.000000, 0.000000, -0.010342) 32 O ( 0.000000, 0.000000, -0.010346) 33 O ( 0.000000, 0.000000, -0.005746) 34 O ( 0.000000, 0.000000, -0.000030) 35 O ( 0.000000, 0.000000, -0.000844) 36 O ( 0.000000, 0.000000, -0.000843) 37 O ( 0.000000, 0.000000, 0.053334) 38 O ( 0.000000, 0.000000, 0.052922) 39 O ( 0.000000, 0.000000, 0.001410) 40 O ( 0.000000, 0.000000, 0.001427) 41 O ( 0.000000, 0.000000, -0.165943) 42 O ( 0.000000, 0.000000, 0.016595) 43 O ( 0.000000, 0.000000, 0.016383) 44 O ( 0.000000, 0.000000, 0.141809) 45 O ( 0.000000, 0.000000, 0.140945) 46 O ( 0.000000, 0.000000, 0.140910) 47 Ru ( 0.000000, 0.000000, -0.145245) 48 Ru ( 0.000000, 0.000000, 0.584332) 49 Ru ( 0.000000, 0.000000, -0.086255) 50 Ru ( 0.000000, 0.000000, 0.022105) 51 Ru ( 0.000000, 0.000000, 0.104210) 52 Ru ( 0.000000, 0.000000, 0.006124) 53 Ru ( 0.000000, 0.000000, -0.065855) 54 Ru ( 0.000000, 0.000000, -0.346517) 55 Ru ( 0.000000, 0.000000, -0.154408) 56 Ru ( 0.000000, 0.000000, 0.576793) 57 Ru ( 0.000000, 0.000000, -0.077149) 58 Ru ( 0.000000, 0.000000, 0.042201) 59 Ru ( 0.000000, 0.000000, -0.015993) 60 Ru ( 0.000000, 0.000000, -0.082968) 61 Ru ( 0.000000, 0.000000, -0.154461) 62 Ru ( 0.000000, 0.000000, 0.584644) 63 Ru ( 0.000000, 0.000000, -0.076504) 64 Ru ( 0.000000, 0.000000, 0.021209) 65 Ru ( 0.000000, 0.000000, -0.015992) 66 Ru ( 0.000000, 0.000000, 0.009347) 67 Ru ( 0.000000, 0.000000, -0.359683) 68 O ( 0.000000, 0.000000, -0.087417) 69 Ni ( 0.000000, 0.000000, 0.730050) 70 Ni ( 0.000000, 0.000000, 0.707573) 71 O ( 0.000000, 0.000000, 0.016052) 72 Ni ( 0.000000, 0.000000, 0.820945) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +379.020515 Potential: -533.084427 External: +0.000000 XC: -383.122726 Entropy (-ST): -1.630303 Local: +23.894636 -------------------------- Free energy: -514.922305 Extrapolated: -514.107154 Dipole-layer corrected work functions: 5.648472, 6.646598 eV Spin contamination: 2.579418 electrons Fermi level: -6.14753 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.33120 0.28752 -6.10096 0.12854 0 338 -6.20440 0.21282 -6.08021 0.11259 0 339 -6.18104 0.19433 -6.06084 0.09863 0 340 -6.17540 0.18974 -6.01485 0.06989 1 337 -6.28917 0.26826 -6.15560 0.17339 1 338 -6.28064 0.26367 -6.06468 0.10132 1 339 -6.21393 0.22005 -6.01750 0.07137 1 340 -6.16214 0.17882 -6.00948 0.06698 No gap Forces in eV/Ang: 0 O 0.00008 -0.00216 -0.31281 1 O 0.00005 0.00012 0.42700 2 O -0.47421 -0.00177 -0.67148 3 O 0.47413 -0.00177 -0.67151 4 O -0.00062 -0.00013 0.07436 5 O 0.00201 -0.00508 0.33898 6 O -0.00997 0.01020 -0.07112 7 O 0.01011 0.01031 -0.07071 8 O -0.00095 -0.00169 0.03201 9 O -0.00174 0.00563 -0.03843 10 O -0.01469 0.01046 -0.00491 11 O 0.00972 0.01062 -0.00715 12 O -0.00545 -0.00077 -0.02193 13 O -0.00632 0.02549 0.00398 14 O 0.00011 0.00437 -0.35402 15 O -0.00000 0.01282 0.40283 16 O -0.46588 -0.00002 -0.67067 17 O 0.46581 0.00000 -0.67070 18 O -0.00082 -0.00735 0.00664 19 O 0.00178 -0.08939 0.54709 20 O -0.05306 -0.00260 -0.04124 21 O 0.05299 -0.00289 -0.04075 22 O -0.00583 0.02115 0.01496 23 O 0.00086 0.00336 0.05411 24 O 0.07166 0.00588 -0.02281 25 O -0.07184 0.00555 -0.02379 26 O 0.00125 -0.02723 0.00295 27 O -0.08637 -0.00783 0.03772 28 O 0.08961 -0.00885 0.04190 29 O 0.00016 -0.00741 -0.35282 30 O 0.00000 -0.01167 0.40147 31 O -0.47442 0.00165 -0.67161 32 O 0.47435 0.00163 -0.67163 33 O -0.00036 0.00341 0.03068 34 O 0.00137 0.06211 0.54606 35 O -0.01040 -0.01231 -0.07023 36 O 0.01045 -0.01213 -0.06976 37 O -0.00539 -0.03825 0.01355 38 O 0.00719 -0.00845 0.04888 39 O -0.02032 0.00560 0.00802 40 O 0.01917 0.00802 0.01009 41 O -0.00433 0.03476 -0.00035 42 O -0.01303 -0.01966 -0.01213 43 O 0.00852 -0.02970 -0.01847 44 O 0.00005 0.00029 1.52393 45 O 0.00002 -0.00205 1.51510 46 O -0.00002 0.00257 1.51540 47 Ru 0.00007 -0.00020 1.64851 48 Ru 0.00004 0.02095 -2.46618 49 Ru -0.00014 -0.00122 0.14058 50 Ru -0.00109 0.01317 -0.30304 51 Ru -0.00275 0.00889 -0.04658 52 Ru -0.00306 -0.01140 -0.00203 53 Ru 0.00099 -0.00544 0.02833 54 Ru -0.00073 0.05944 0.04847 55 Ru 0.00004 -0.00203 1.65617 56 Ru 0.00009 -0.00018 -2.44376 57 Ru -0.00006 -0.05728 0.28073 58 Ru -0.00049 0.00246 -0.33153 59 Ru -0.00167 0.00447 -0.01203 60 Ru -0.00044 0.00537 -0.02588 61 Ru 0.00006 0.00196 1.65593 62 Ru 0.00004 -0.02095 -2.46674 63 Ru 0.00012 0.05060 0.26887 64 Ru -0.00067 -0.00817 -0.30291 65 Ru -0.00015 0.01073 0.00305 66 Ru 0.00117 0.02066 0.00478 67 Ru -0.00119 -0.07329 0.03672 68 O -0.00986 -0.00456 0.04897 69 Ni -0.00258 0.01106 -0.04871 70 Ni 0.00327 0.02811 -0.04226 71 O 0.01322 0.01836 -0.00251 72 Ni 0.00335 0.02989 0.08609 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O 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 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 3.197722 -0.001605 20.150286 ( 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 -0.003216 -0.005239 23.375761 ( 0.0000, 0.0000, 0.0000) 9 O 3.198058 -0.002648 22.756241 ( 0.0000, 0.0000, 0.0000) 10 O 1.242355 1.537897 21.419860 ( 0.0000, 0.0000, 0.0000) 11 O 5.153223 1.538059 21.419289 ( 0.0000, 0.0000, 0.0000) 12 O -0.002242 0.000451 25.762039 ( 0.0000, 0.0000, 0.0000) 13 O 4.405973 1.582678 24.693139 ( 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 3.197805 3.098881 20.161405 ( 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 -0.002678 3.065036 23.362347 ( 0.0000, 0.0000, 0.0000) 23 O 3.197955 3.104070 22.583296 ( 0.0000, 0.0000, 0.0000) 24 O 1.238197 4.659706 21.413356 ( 0.0000, 0.0000, 0.0000) 25 O 5.157248 4.659839 21.412809 ( 0.0000, 0.0000, 0.0000) 26 O -0.003372 3.005201 25.891578 ( 0.0000, 0.0000, 0.0000) 27 O 4.397036 4.660605 24.819570 ( 0.0000, 0.0000, 0.0000) 28 O 1.993789 4.660557 24.817486 ( 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 3.197631 6.222438 20.160375 ( 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 -0.001784 6.261728 23.363186 ( 0.0000, 0.0000, 0.0000) 38 O 3.197187 6.219244 22.585490 ( 0.0000, 0.0000, 0.0000) 39 O 1.242435 7.782650 21.416325 ( 0.0000, 0.0000, 0.0000) 40 O 5.152787 7.782415 21.415487 ( 0.0000, 0.0000, 0.0000) 41 O 0.000098 6.316412 25.890788 ( 0.0000, 0.0000, 0.0000) 42 O 4.405380 7.743406 24.707269 ( 0.0000, 0.0000, 0.0000) 43 O 1.986155 7.743303 24.704917 ( 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 -0.000157 -0.003158 21.438969 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197887 1.516652 21.455775 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194547 -0.000209 24.922402 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002758 1.617675 24.737299 ( 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 0.000014 3.099198 21.445918 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197736 4.661160 21.412565 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000144 6.221920 21.446360 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197514 7.803702 21.454885 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001779 7.708987 24.742222 ( 0.0000, 0.0000, 0.0000) 68 O 3.184606 0.021641 26.609417 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195878 6.146949 24.553124 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.195052 3.175082 24.547178 ( 0.0000, 0.0000, 2.8000) 71 O 1.982205 1.584432 24.685515 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002556 4.659220 24.670080 ( 0.0000, 0.0000, 2.8000) 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 18:19:49 -3.84 +inf -514.120490 3 1 +3.2483 iter: 2 18:20:50 -3.13 -2.90 -516.631116 2 1 +2.4050 iter: 3 18:21:51 -3.00 -1.92 -514.045402 3 1 +2.9270 iter: 4 18:22:52 -3.69 -3.22 -514.095797 2 1 +3.1246 iter: 5 18:23:53 -3.96 -3.52 -514.102975 3 1 +3.1703 iter: 6 18:24:53 -4.35 -3.84 -514.106948 3 1 +3.1984 iter: 7 18:25:54 -4.84 -3.91 -514.108453 2 1 +3.1905 iter: 8 18:26:54 -5.36 -4.01 -514.108337 2 1 +3.1891 iter: 9 18:27:54 -5.77 -4.14 -514.107945 2 1 +3.1954 iter: 10 18:28:54 -6.16 -4.15 -514.108952 2 1 +3.1882 iter: 11 18:29:55 -6.42 -4.15 -514.107972 2 1 +3.1901 iter: 12 18:30:54 -6.60 -4.40 -514.108250 2 1 +3.1955 iter: 13 18:31:55 -6.87 -4.20 -514.108345 2 1 +3.1908 iter: 14 18:32:56 -6.98 -4.55 -514.108455 2 1 +3.1901 iter: 15 18:33:56 -7.29 -4.80 -514.108444 2 1 +3.1902 iter: 16 18:34:57 -7.46 -4.80 -514.108698 2 1 +3.1892 Converged after 16 iterations. Dipole moment: (-58.615080, -49.403691, -0.329387) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.190015) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001223) 1 O ( 0.000000, 0.000000, 0.026594) 2 O ( 0.000000, 0.000000, -0.010414) 3 O ( 0.000000, 0.000000, -0.010416) 4 O ( 0.000000, 0.000000, -0.012980) 5 O ( 0.000000, 0.000000, -0.003143) 6 O ( 0.000000, 0.000000, -0.000805) 7 O ( 0.000000, 0.000000, -0.000801) 8 O ( 0.000000, 0.000000, 0.025553) 9 O ( 0.000000, 0.000000, 0.011254) 10 O ( 0.000000, 0.000000, 0.001336) 11 O ( 0.000000, 0.000000, 0.001386) 12 O ( 0.000000, 0.000000, 0.003920) 13 O ( 0.000000, 0.000000, 0.016260) 14 O ( 0.000000, 0.000000, 0.000238) 15 O ( 0.000000, 0.000000, 0.025560) 16 O ( 0.000000, 0.000000, -0.010025) 17 O ( 0.000000, 0.000000, -0.010025) 18 O ( 0.000000, 0.000000, -0.005672) 19 O ( 0.000000, 0.000000, -0.000102) 20 O ( 0.000000, 0.000000, -0.000814) 21 O ( 0.000000, 0.000000, -0.000822) 22 O ( 0.000000, 0.000000, 0.054569) 23 O ( 0.000000, 0.000000, 0.050996) 24 O ( 0.000000, 0.000000, -0.002606) 25 O ( 0.000000, 0.000000, -0.002588) 26 O ( 0.000000, 0.000000, -0.162080) 27 O ( 0.000000, 0.000000, 0.051321) 28 O ( 0.000000, 0.000000, 0.051476) 29 O ( 0.000000, 0.000000, 0.000256) 30 O ( 0.000000, 0.000000, 0.025598) 31 O ( 0.000000, 0.000000, -0.010424) 32 O ( 0.000000, 0.000000, -0.010427) 33 O ( 0.000000, 0.000000, -0.005824) 34 O ( 0.000000, 0.000000, -0.000088) 35 O ( 0.000000, 0.000000, -0.000850) 36 O ( 0.000000, 0.000000, -0.000848) 37 O ( 0.000000, 0.000000, 0.053905) 38 O ( 0.000000, 0.000000, 0.052780) 39 O ( 0.000000, 0.000000, 0.001434) 40 O ( 0.000000, 0.000000, 0.001455) 41 O ( 0.000000, 0.000000, -0.166498) 42 O ( 0.000000, 0.000000, 0.016535) 43 O ( 0.000000, 0.000000, 0.016316) 44 O ( 0.000000, 0.000000, 0.141691) 45 O ( 0.000000, 0.000000, 0.140817) 46 O ( 0.000000, 0.000000, 0.140780) 47 Ru ( 0.000000, 0.000000, -0.146903) 48 Ru ( 0.000000, 0.000000, 0.584533) 49 Ru ( 0.000000, 0.000000, -0.086664) 50 Ru ( 0.000000, 0.000000, 0.021948) 51 Ru ( 0.000000, 0.000000, 0.103546) 52 Ru ( 0.000000, 0.000000, 0.006148) 53 Ru ( 0.000000, 0.000000, -0.066688) 54 Ru ( 0.000000, 0.000000, -0.351833) 55 Ru ( 0.000000, 0.000000, -0.155101) 56 Ru ( 0.000000, 0.000000, 0.576376) 57 Ru ( 0.000000, 0.000000, -0.077254) 58 Ru ( 0.000000, 0.000000, 0.042024) 59 Ru ( 0.000000, 0.000000, -0.013978) 60 Ru ( 0.000000, 0.000000, -0.084623) 61 Ru ( 0.000000, 0.000000, -0.155184) 62 Ru ( 0.000000, 0.000000, 0.584802) 63 Ru ( 0.000000, 0.000000, -0.076680) 64 Ru ( 0.000000, 0.000000, 0.021229) 65 Ru ( 0.000000, 0.000000, -0.014648) 66 Ru ( 0.000000, 0.000000, 0.009274) 67 Ru ( 0.000000, 0.000000, -0.360583) 68 O ( 0.000000, 0.000000, -0.087791) 69 Ni ( 0.000000, 0.000000, 0.728877) 70 Ni ( 0.000000, 0.000000, 0.707921) 71 O ( 0.000000, 0.000000, 0.015990) 72 Ni ( 0.000000, 0.000000, 0.837284) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.943413 Potential: -533.013162 External: +0.000000 XC: -383.121919 Entropy (-ST): -1.629367 Local: +23.897654 -------------------------- Free energy: -514.923382 Extrapolated: -514.108698 Dipole-layer corrected work functions: 5.647906, 6.647238 eV Spin contamination: 2.594682 electrons Fermi level: -6.14757 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.33122 0.28751 -6.10115 0.12866 0 338 -6.20417 0.21261 -6.07981 0.11226 0 339 -6.18111 0.19436 -6.06100 0.09872 0 340 -6.17546 0.18976 -6.01510 0.07001 1 337 -6.28952 0.26842 -6.15592 0.17362 1 338 -6.28016 0.26338 -6.06481 0.10138 1 339 -6.21324 0.21951 -6.01750 0.07135 1 340 -6.16202 0.17869 -6.00974 0.06709 No gap Forces in eV/Ang: 0 O 0.00008 -0.00198 -0.31225 1 O 0.00005 0.00021 0.42599 2 O -0.47408 -0.00168 -0.67011 3 O 0.47400 -0.00169 -0.67014 4 O -0.00066 0.00116 0.05377 5 O 0.00188 -0.00474 0.33767 6 O -0.01092 0.00859 -0.07051 7 O 0.01105 0.00869 -0.07013 8 O 0.00014 0.00060 0.01179 9 O -0.00204 0.00546 -0.01843 10 O -0.01103 0.01377 -0.00612 11 O 0.00652 0.01356 -0.00815 12 O -0.00347 -0.00190 -0.02172 13 O -0.01517 0.01096 0.00964 14 O 0.00009 0.00467 -0.35382 15 O -0.00000 0.01267 0.40193 16 O -0.46567 -0.00005 -0.66941 17 O 0.46560 -0.00002 -0.66944 18 O -0.00083 0.00240 0.01276 19 O 0.00179 -0.08642 0.54484 20 O -0.05405 -0.00254 -0.04003 21 O 0.05399 -0.00281 -0.03964 22 O -0.00639 0.01367 0.00451 23 O 0.00017 0.01028 0.03100 24 O 0.03789 0.00727 -0.00219 25 O -0.03801 0.00724 -0.00210 26 O 0.00074 -0.05870 0.01552 27 O -0.03511 0.00109 0.02789 28 O 0.03869 -0.00159 0.03406 29 O 0.00014 -0.00754 -0.35270 30 O 0.00000 -0.01149 0.40081 31 O -0.47428 0.00161 -0.67021 32 O 0.47421 0.00158 -0.67022 33 O -0.00028 0.00047 0.02423 34 O 0.00138 0.06084 0.54670 35 O -0.01137 -0.01135 -0.06953 36 O 0.01143 -0.01118 -0.06915 37 O -0.00435 -0.02036 0.00461 38 O 0.00449 -0.01144 0.02941 39 O -0.01450 0.00116 0.00204 40 O 0.01352 0.00227 0.00367 41 O -0.00543 0.06671 0.01873 42 O -0.01687 -0.00747 -0.00946 43 O 0.01166 -0.01547 -0.01248 44 O 0.00006 0.00028 1.52543 45 O 0.00002 -0.00221 1.51673 46 O -0.00002 0.00290 1.51705 47 Ru 0.00007 -0.00011 1.64985 48 Ru 0.00004 0.02131 -2.46485 49 Ru -0.00007 -0.00162 0.15604 50 Ru -0.00105 0.01384 -0.30457 51 Ru -0.00186 0.00977 -0.01296 52 Ru -0.00247 -0.01299 -0.00784 53 Ru 0.00119 -0.00114 0.02291 54 Ru 0.00003 0.05566 0.03888 55 Ru 0.00005 -0.00187 1.65781 56 Ru 0.00009 -0.00034 -2.44286 57 Ru -0.00000 -0.05786 0.27964 58 Ru -0.00055 0.00281 -0.33208 59 Ru -0.00151 0.00022 0.00405 60 Ru -0.00036 0.00290 -0.02094 61 Ru 0.00006 0.00173 1.65754 62 Ru 0.00004 -0.02119 -2.46533 63 Ru 0.00011 0.05050 0.27210 64 Ru -0.00068 -0.00948 -0.30382 65 Ru -0.00003 0.01046 0.00727 66 Ru 0.00042 0.01836 -0.00415 67 Ru -0.00036 -0.06004 0.03042 68 O -0.00932 -0.00719 0.03893 69 Ni -0.00192 0.01391 -0.03129 70 Ni 0.00199 0.01436 -0.02485 71 O 0.01888 0.00979 0.00233 72 Ni 0.00198 0.02103 0.07480 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197692 -0.001486 20.152697 ( 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 -0.003435 -0.005380 23.377625 ( 0.0000, 0.0000, 0.0000) 9 O 3.197965 -0.002190 22.753640 ( 0.0000, 0.0000, 0.0000) 10 O 1.241918 1.538016 21.419194 ( 0.0000, 0.0000, 0.0000) 11 O 5.153343 1.538175 21.418537 ( 0.0000, 0.0000, 0.0000) 12 O -0.002387 0.000552 25.761236 ( 0.0000, 0.0000, 0.0000) 13 O 4.405609 1.583824 24.694513 ( 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 3.197775 3.099204 20.161294 ( 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 -0.003166 3.063135 23.363277 ( 0.0000, 0.0000, 0.0000) 23 O 3.197938 3.103411 22.585584 ( 0.0000, 0.0000, 0.0000) 24 O 1.240574 4.660341 21.413796 ( 0.0000, 0.0000, 0.0000) 25 O 5.154693 4.660484 21.413444 ( 0.0000, 0.0000, 0.0000) 26 O -0.003555 2.999609 25.895830 ( 0.0000, 0.0000, 0.0000) 27 O 4.393997 4.661693 24.820697 ( 0.0000, 0.0000, 0.0000) 28 O 1.997058 4.660898 24.819315 ( 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 3.197577 6.222961 20.161268 ( 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 -0.001908 6.263381 23.363961 ( 0.0000, 0.0000, 0.0000) 38 O 3.197325 6.220375 22.587134 ( 0.0000, 0.0000, 0.0000) 39 O 1.241788 7.783492 21.415610 ( 0.0000, 0.0000, 0.0000) 40 O 5.153326 7.783337 21.414972 ( 0.0000, 0.0000, 0.0000) 41 O -0.000623 6.322755 25.895456 ( 0.0000, 0.0000, 0.0000) 42 O 4.404887 7.742556 24.706538 ( 0.0000, 0.0000, 0.0000) 43 O 1.986630 7.742258 24.704646 ( 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 -0.000343 -0.002654 21.436160 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197687 1.518077 21.456666 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194727 0.000081 24.924601 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002687 1.618546 24.739583 ( 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 -0.000135 3.099734 21.445511 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197629 4.661437 21.413301 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000212 6.222390 21.446729 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197474 7.803481 21.455965 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001725 7.707629 24.743846 ( 0.0000, 0.0000, 0.0000) 68 O 3.184177 0.020910 26.611878 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195838 6.147690 24.550969 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.195351 3.176677 24.545930 ( 0.0000, 0.0000, 2.8000) 71 O 1.982889 1.585691 24.686206 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002387 4.660565 24.676451 ( 0.0000, 0.0000, 2.8000) 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 18:37:13 -3.08 +inf -514.241287 3 1 +3.3664 iter: 2 18:38:12 -2.31 -2.50 -530.432763 3 1 +2.2531 iter: 3 18:39:13 -2.35 -1.53 -514.031749 3 1 +2.7031 iter: 4 18:40:14 -3.05 -2.72 -514.086258 3 1 +3.1220 iter: 5 18:41:14 -3.42 -3.18 -514.104420 3 1 +3.1763 iter: 6 18:42:15 -3.84 -3.35 -514.108242 3 1 +3.2234 iter: 7 18:43:14 -4.32 -3.63 -514.111608 3 1 +3.2083 iter: 8 18:44:15 -4.75 -3.63 -514.110066 2 1 +3.2084 iter: 9 18:45:15 -5.21 -3.81 -514.110493 2 1 +3.2203 iter: 10 18:46:15 -5.59 -3.92 -514.110684 2 1 +3.2170 iter: 11 18:47:15 -5.88 -4.01 -514.110777 2 1 +3.2136 iter: 12 18:48:16 -5.91 -4.08 -514.109812 2 1 +3.2302 iter: 13 18:49:16 -6.02 -3.71 -514.111323 2 1 +3.2215 iter: 14 18:50:16 -6.32 -4.25 -514.110600 2 1 +3.2176 iter: 15 18:51:17 -6.59 -4.38 -514.111077 2 1 +3.2198 iter: 16 18:52:17 -7.06 -4.36 -514.110662 2 1 +3.2200 iter: 17 18:53:17 -7.47 -4.52 -514.110762 2 1 +3.2202 Converged after 17 iterations. Dipole moment: (-58.500321, -49.438615, -0.327377) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.215939) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001202) 1 O ( 0.000000, 0.000000, 0.026618) 2 O ( 0.000000, 0.000000, -0.010305) 3 O ( 0.000000, 0.000000, -0.010309) 4 O ( 0.000000, 0.000000, -0.012725) 5 O ( 0.000000, 0.000000, -0.003075) 6 O ( 0.000000, 0.000000, -0.000822) 7 O ( 0.000000, 0.000000, -0.000822) 8 O ( 0.000000, 0.000000, 0.025411) 9 O ( 0.000000, 0.000000, 0.011282) 10 O ( 0.000000, 0.000000, 0.001332) 11 O ( 0.000000, 0.000000, 0.001397) 12 O ( 0.000000, 0.000000, 0.004608) 13 O ( 0.000000, 0.000000, 0.016221) 14 O ( 0.000000, 0.000000, 0.000270) 15 O ( 0.000000, 0.000000, 0.025603) 16 O ( 0.000000, 0.000000, -0.009892) 17 O ( 0.000000, 0.000000, -0.009892) 18 O ( 0.000000, 0.000000, -0.005654) 19 O ( 0.000000, 0.000000, -0.000116) 20 O ( 0.000000, 0.000000, -0.000825) 21 O ( 0.000000, 0.000000, -0.000834) 22 O ( 0.000000, 0.000000, 0.055883) 23 O ( 0.000000, 0.000000, 0.050833) 24 O ( 0.000000, 0.000000, -0.002462) 25 O ( 0.000000, 0.000000, -0.002440) 26 O ( 0.000000, 0.000000, -0.159451) 27 O ( 0.000000, 0.000000, 0.050503) 28 O ( 0.000000, 0.000000, 0.050706) 29 O ( 0.000000, 0.000000, 0.000293) 30 O ( 0.000000, 0.000000, 0.025620) 31 O ( 0.000000, 0.000000, -0.010316) 32 O ( 0.000000, 0.000000, -0.010319) 33 O ( 0.000000, 0.000000, -0.005786) 34 O ( 0.000000, 0.000000, -0.000095) 35 O ( 0.000000, 0.000000, -0.000865) 36 O ( 0.000000, 0.000000, -0.000865) 37 O ( 0.000000, 0.000000, 0.055370) 38 O ( 0.000000, 0.000000, 0.052408) 39 O ( 0.000000, 0.000000, 0.001416) 40 O ( 0.000000, 0.000000, 0.001448) 41 O ( 0.000000, 0.000000, -0.162716) 42 O ( 0.000000, 0.000000, 0.016485) 43 O ( 0.000000, 0.000000, 0.016256) 44 O ( 0.000000, 0.000000, 0.140832) 45 O ( 0.000000, 0.000000, 0.140073) 46 O ( 0.000000, 0.000000, 0.140025) 47 Ru ( 0.000000, 0.000000, -0.146488) 48 Ru ( 0.000000, 0.000000, 0.582685) 49 Ru ( 0.000000, 0.000000, -0.086638) 50 Ru ( 0.000000, 0.000000, 0.021670) 51 Ru ( 0.000000, 0.000000, 0.102557) 52 Ru ( 0.000000, 0.000000, 0.007217) 53 Ru ( 0.000000, 0.000000, -0.067895) 54 Ru ( 0.000000, 0.000000, -0.351186) 55 Ru ( 0.000000, 0.000000, -0.154238) 56 Ru ( 0.000000, 0.000000, 0.574822) 57 Ru ( 0.000000, 0.000000, -0.076821) 58 Ru ( 0.000000, 0.000000, 0.041687) 59 Ru ( 0.000000, 0.000000, -0.010791) 60 Ru ( 0.000000, 0.000000, -0.085729) 61 Ru ( 0.000000, 0.000000, -0.154314) 62 Ru ( 0.000000, 0.000000, 0.582788) 63 Ru ( 0.000000, 0.000000, -0.076393) 64 Ru ( 0.000000, 0.000000, 0.021188) 65 Ru ( 0.000000, 0.000000, -0.012200) 66 Ru ( 0.000000, 0.000000, 0.009821) 67 Ru ( 0.000000, 0.000000, -0.356586) 68 O ( 0.000000, 0.000000, -0.087925) 69 Ni ( 0.000000, 0.000000, 0.723160) 70 Ni ( 0.000000, 0.000000, 0.704679) 71 O ( 0.000000, 0.000000, 0.015911) 72 Ni ( 0.000000, 0.000000, 0.854486) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.931342 Potential: -533.012489 External: +0.000000 XC: -383.114055 Entropy (-ST): -1.628588 Local: +23.898734 -------------------------- Free energy: -514.925056 Extrapolated: -514.110762 Dipole-layer corrected work functions: 5.647814, 6.641047 eV Spin contamination: 2.574901 electrons Fermi level: -6.14443 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.32898 0.28787 -6.09747 0.12824 0 338 -6.20057 0.21226 -6.07482 0.11089 0 339 -6.18189 0.19752 -6.05796 0.09879 0 340 -6.17427 0.19135 -6.01201 0.07004 1 337 -6.28640 0.26843 -6.15249 0.17338 1 338 -6.27571 0.26266 -6.06134 0.10115 1 339 -6.21037 0.21971 -6.01249 0.07031 1 340 -6.16297 0.18207 -6.00155 0.06443 No gap Forces in eV/Ang: 0 O 0.00004 -0.00159 -0.31103 1 O 0.00005 0.00016 0.42529 2 O -0.47524 -0.00167 -0.66879 3 O 0.47515 -0.00167 -0.66882 4 O -0.00082 0.00604 0.01883 5 O 0.00149 -0.00228 0.31626 6 O -0.01331 0.00665 -0.06859 7 O 0.01345 0.00674 -0.06822 8 O 0.00552 0.00901 -0.04417 9 O -0.00189 0.00434 0.03580 10 O -0.00548 0.02160 -0.00502 11 O 0.00153 0.02053 -0.00709 12 O -0.00027 -0.00708 -0.00988 13 O -0.01904 -0.00984 0.01219 14 O 0.00006 0.00452 -0.35379 15 O -0.00003 0.01181 0.40184 16 O -0.46676 -0.00004 -0.66816 17 O 0.46670 -0.00002 -0.66820 18 O -0.00114 0.00805 0.02187 19 O 0.00145 -0.07495 0.54746 20 O -0.05442 -0.00149 -0.04006 21 O 0.05439 -0.00177 -0.03991 22 O -0.00491 0.03589 0.00401 23 O -0.00067 0.03307 -0.01790 24 O -0.02535 0.00343 0.01368 25 O 0.02445 0.00406 0.01139 26 O -0.00205 0.00303 0.05236 27 O 0.03676 0.00125 0.03116 28 O -0.03335 0.01248 0.03396 29 O 0.00009 -0.00669 -0.35270 30 O 0.00003 -0.01077 0.40105 31 O -0.47546 0.00162 -0.66882 32 O 0.47541 0.00160 -0.66883 33 O 0.00033 -0.00374 0.00805 34 O 0.00078 0.05353 0.55237 35 O -0.01386 -0.00970 -0.06771 36 O 0.01391 -0.00951 -0.06762 37 O -0.00262 -0.03642 0.00852 38 O 0.00218 -0.02924 -0.01338 39 O -0.00405 -0.00912 0.00636 40 O 0.00165 -0.00956 0.00537 41 O -0.00457 -0.00525 0.06023 42 O -0.01864 0.02045 -0.00114 43 O 0.00941 0.01082 -0.00772 44 O 0.00005 0.00007 1.52624 45 O 0.00003 -0.00232 1.51760 46 O -0.00002 0.00309 1.51792 47 Ru 0.00006 -0.00010 1.65242 48 Ru 0.00004 0.02103 -2.46429 49 Ru 0.00004 -0.00145 0.17850 50 Ru -0.00097 0.01532 -0.31024 51 Ru 0.00006 0.01250 0.06916 52 Ru -0.00184 -0.02266 -0.01898 53 Ru -0.00185 0.00384 0.01573 54 Ru 0.00164 -0.00637 -0.03770 55 Ru 0.00004 -0.00191 1.66041 56 Ru 0.00006 -0.00045 -2.44331 57 Ru 0.00017 -0.05553 0.28083 58 Ru -0.00045 0.00368 -0.33086 59 Ru -0.00166 0.01193 0.02485 60 Ru 0.00049 0.00156 -0.01190 61 Ru 0.00005 0.00181 1.66010 62 Ru 0.00001 -0.02079 -2.46433 63 Ru 0.00011 0.04904 0.28177 64 Ru -0.00055 -0.01319 -0.30849 65 Ru -0.00018 -0.00768 0.00427 66 Ru -0.00031 0.02111 -0.01899 67 Ru 0.00013 0.02706 -0.03753 68 O -0.01019 -0.00940 0.01763 69 Ni -0.00254 0.01109 0.00148 70 Ni 0.00067 -0.00706 0.00027 71 O 0.02054 -0.00929 0.00594 72 Ni 0.00216 0.00693 0.04732 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197680 -0.001342 20.153081 ( 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 -0.003393 -0.005256 23.377048 ( 0.0000, 0.0000, 0.0000) 9 O 3.197926 -0.002074 22.753961 ( 0.0000, 0.0000, 0.0000) 10 O 1.241844 1.538308 21.419015 ( 0.0000, 0.0000, 0.0000) 11 O 5.153331 1.538447 21.418328 ( 0.0000, 0.0000, 0.0000) 12 O -0.002366 0.000479 25.761110 ( 0.0000, 0.0000, 0.0000) 13 O 4.405294 1.583710 24.694936 ( 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 3.197760 3.099513 20.161652 ( 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 -0.003304 3.063160 23.363346 ( 0.0000, 0.0000, 0.0000) 23 O 3.197919 3.103850 22.585627 ( 0.0000, 0.0000, 0.0000) 24 O 1.240404 4.660454 21.414142 ( 0.0000, 0.0000, 0.0000) 25 O 5.154813 4.660614 21.413799 ( 0.0000, 0.0000, 0.0000) 26 O -0.003630 2.998364 25.897172 ( 0.0000, 0.0000, 0.0000) 27 O 4.394465 4.661820 24.821062 ( 0.0000, 0.0000, 0.0000) 28 O 1.996703 4.661099 24.819837 ( 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 3.197573 6.222870 20.161520 ( 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 -0.001944 6.263422 23.364052 ( 0.0000, 0.0000, 0.0000) 38 O 3.197324 6.220107 22.587159 ( 0.0000, 0.0000, 0.0000) 39 O 1.241697 7.783461 21.415507 ( 0.0000, 0.0000, 0.0000) 40 O 5.153357 7.783304 21.414886 ( 0.0000, 0.0000, 0.0000) 41 O -0.000812 6.324063 25.896911 ( 0.0000, 0.0000, 0.0000) 42 O 4.404600 7.742907 24.706451 ( 0.0000, 0.0000, 0.0000) 43 O 1.986794 7.742440 24.704577 ( 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 -0.000366 -0.002445 21.436766 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197645 1.517799 21.456374 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194737 0.000194 24.924980 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002647 1.618461 24.739328 ( 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 -0.000179 3.099770 21.445815 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197613 4.661550 21.413214 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000229 6.222530 21.446794 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197458 7.803934 21.455646 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001701 7.707942 24.743584 ( 0.0000, 0.0000, 0.0000) 68 O 3.184030 0.020660 26.612357 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195800 6.148013 24.550959 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.195398 3.176766 24.546077 ( 0.0000, 0.0000, 2.8000) 71 O 1.983275 1.585626 24.686465 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002342 4.660744 24.677976 ( 0.0000, 0.0000, 2.8000) 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 18:55:32 -4.44 +inf -514.112060 3 1 +3.2064 iter: 2 18:56:32 -4.84 -3.60 -514.123114 3 1 +3.3063 iter: 3 18:57:33 -4.83 -3.00 -514.124606 3 1 +3.2349 iter: 4 18:58:33 -5.13 -3.27 -514.110377 3 1 +3.2346 iter: 5 18:59:33 -6.03 -3.82 -514.111273 2 1 +3.2319 iter: 6 19:00:33 -6.38 -4.16 -514.111924 2 1 +3.2278 iter: 7 19:01:34 -6.79 -4.42 -514.112044 1 1 +3.2260 iter: 8 19:02:34 -6.87 -4.31 -514.111488 2 1 +3.2333 iter: 9 19:03:34 -6.91 -4.20 -514.111774 2 1 +3.2295 iter: 10 19:04:35 -7.22 -4.72 -514.111765 2 1 +3.2283 iter: 11 19:05:35 -7.37 -4.84 -514.111706 2 1 +3.2286 iter: 12 19:06:35 -7.62 -5.00 -514.111777 2 1 +3.2290 Converged after 12 iterations. Dipole moment: (-58.478415, -49.463646, -0.327981) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.226603) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001202) 1 O ( 0.000000, 0.000000, 0.026536) 2 O ( 0.000000, 0.000000, -0.010510) 3 O ( 0.000000, 0.000000, -0.010513) 4 O ( 0.000000, 0.000000, -0.012607) 5 O ( 0.000000, 0.000000, -0.003160) 6 O ( 0.000000, 0.000000, -0.000823) 7 O ( 0.000000, 0.000000, -0.000824) 8 O ( 0.000000, 0.000000, 0.025998) 9 O ( 0.000000, 0.000000, 0.011753) 10 O ( 0.000000, 0.000000, 0.001291) 11 O ( 0.000000, 0.000000, 0.001365) 12 O ( 0.000000, 0.000000, 0.004679) 13 O ( 0.000000, 0.000000, 0.016517) 14 O ( 0.000000, 0.000000, 0.000294) 15 O ( 0.000000, 0.000000, 0.025540) 16 O ( 0.000000, 0.000000, -0.010084) 17 O ( 0.000000, 0.000000, -0.010085) 18 O ( 0.000000, 0.000000, -0.005735) 19 O ( 0.000000, 0.000000, -0.000161) 20 O ( 0.000000, 0.000000, -0.000816) 21 O ( 0.000000, 0.000000, -0.000826) 22 O ( 0.000000, 0.000000, 0.056985) 23 O ( 0.000000, 0.000000, 0.050977) 24 O ( 0.000000, 0.000000, -0.002411) 25 O ( 0.000000, 0.000000, -0.002386) 26 O ( 0.000000, 0.000000, -0.161669) 27 O ( 0.000000, 0.000000, 0.050965) 28 O ( 0.000000, 0.000000, 0.051189) 29 O ( 0.000000, 0.000000, 0.000320) 30 O ( 0.000000, 0.000000, 0.025552) 31 O ( 0.000000, 0.000000, -0.010518) 32 O ( 0.000000, 0.000000, -0.010521) 33 O ( 0.000000, 0.000000, -0.005860) 34 O ( 0.000000, 0.000000, -0.000145) 35 O ( 0.000000, 0.000000, -0.000864) 36 O ( 0.000000, 0.000000, -0.000865) 37 O ( 0.000000, 0.000000, 0.056572) 38 O ( 0.000000, 0.000000, 0.052425) 39 O ( 0.000000, 0.000000, 0.001365) 40 O ( 0.000000, 0.000000, 0.001405) 41 O ( 0.000000, 0.000000, -0.164051) 42 O ( 0.000000, 0.000000, 0.016750) 43 O ( 0.000000, 0.000000, 0.016523) 44 O ( 0.000000, 0.000000, 0.142023) 45 O ( 0.000000, 0.000000, 0.141281) 46 O ( 0.000000, 0.000000, 0.141229) 47 Ru ( 0.000000, 0.000000, -0.148133) 48 Ru ( 0.000000, 0.000000, 0.585530) 49 Ru ( 0.000000, 0.000000, -0.087401) 50 Ru ( 0.000000, 0.000000, 0.021732) 51 Ru ( 0.000000, 0.000000, 0.101548) 52 Ru ( 0.000000, 0.000000, 0.008673) 53 Ru ( 0.000000, 0.000000, -0.069387) 54 Ru ( 0.000000, 0.000000, -0.354492) 55 Ru ( 0.000000, 0.000000, -0.155763) 56 Ru ( 0.000000, 0.000000, 0.577604) 57 Ru ( 0.000000, 0.000000, -0.077272) 58 Ru ( 0.000000, 0.000000, 0.041684) 59 Ru ( 0.000000, 0.000000, -0.008216) 60 Ru ( 0.000000, 0.000000, -0.086862) 61 Ru ( 0.000000, 0.000000, -0.155807) 62 Ru ( 0.000000, 0.000000, 0.585540) 63 Ru ( 0.000000, 0.000000, -0.076925) 64 Ru ( 0.000000, 0.000000, 0.021430) 65 Ru ( 0.000000, 0.000000, -0.010172) 66 Ru ( 0.000000, 0.000000, 0.011089) 67 Ru ( 0.000000, 0.000000, -0.357281) 68 O ( 0.000000, 0.000000, -0.089699) 69 Ni ( 0.000000, 0.000000, 0.719899) 70 Ni ( 0.000000, 0.000000, 0.703217) 71 O ( 0.000000, 0.000000, 0.016181) 72 Ni ( 0.000000, 0.000000, 0.867746) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.948575 Potential: -533.027865 External: +0.000000 XC: -383.115463 Entropy (-ST): -1.627695 Local: +23.896822 -------------------------- Free energy: -514.925625 Extrapolated: -514.111777 Dipole-layer corrected work functions: 5.648114, 6.643179 eV Spin contamination: 2.589678 electrons Fermi level: -6.14565 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.33041 0.28795 -6.09891 0.12841 0 338 -6.20212 0.21252 -6.07648 0.11122 0 339 -6.18500 0.19904 -6.05884 0.09855 0 340 -6.17563 0.19147 -6.01269 0.06974 1 337 -6.28767 0.26846 -6.15372 0.17339 1 338 -6.27698 0.26269 -6.06224 0.10093 1 339 -6.21200 0.22001 -6.01313 0.06999 1 340 -6.16583 0.18343 -6.00221 0.06414 No gap Forces in eV/Ang: 0 O 0.00003 -0.00147 -0.31285 1 O 0.00005 0.00019 0.42832 2 O -0.47476 -0.00165 -0.66956 3 O 0.47467 -0.00166 -0.66959 4 O -0.00093 0.00388 0.01313 5 O 0.00148 -0.00203 0.32572 6 O -0.01331 0.00765 -0.06808 7 O 0.01341 0.00772 -0.06774 8 O 0.00374 0.00885 -0.02795 9 O -0.00160 0.00353 0.02098 10 O -0.00421 0.01824 -0.00444 11 O 0.00101 0.01712 -0.00620 12 O 0.00008 -0.00245 -0.01430 13 O -0.00948 -0.00640 0.00990 14 O 0.00005 0.00439 -0.35485 15 O -0.00003 0.01179 0.40342 16 O -0.46623 -0.00008 -0.66891 17 O 0.46617 -0.00006 -0.66895 18 O -0.00114 0.00474 0.00820 19 O 0.00144 -0.07398 0.54928 20 O -0.05336 -0.00165 -0.04001 21 O 0.05331 -0.00189 -0.03982 22 O -0.00472 0.01870 0.00724 23 O -0.00052 0.02382 -0.01132 24 O -0.01475 0.00377 0.00774 25 O 0.01407 0.00423 0.00588 26 O -0.00232 -0.02039 0.04017 27 O 0.01552 0.00027 0.02724 28 O -0.01360 0.00870 0.02970 29 O 0.00008 -0.00643 -0.35329 30 O 0.00003 -0.01090 0.40293 31 O -0.47493 0.00165 -0.66962 32 O 0.47488 0.00163 -0.66963 33 O 0.00003 -0.00135 -0.00024 34 O 0.00088 0.05342 0.55192 35 O -0.01388 -0.01014 -0.06724 36 O 0.01390 -0.00998 -0.06712 37 O -0.00335 -0.02109 0.01155 38 O 0.00251 -0.01969 -0.00938 39 O -0.00344 -0.00641 0.00591 40 O 0.00166 -0.00632 0.00559 41 O -0.00516 0.01748 0.04210 42 O -0.01178 0.01210 -0.00493 43 O 0.00356 0.00432 -0.01048 44 O 0.00005 0.00014 1.52428 45 O 0.00003 -0.00242 1.51561 46 O -0.00002 0.00305 1.51594 47 Ru 0.00006 -0.00001 1.65026 48 Ru 0.00004 0.02113 -2.46410 49 Ru -0.00000 -0.00145 0.17352 50 Ru -0.00092 0.01581 -0.30686 51 Ru -0.00067 0.00703 0.02877 52 Ru -0.00192 -0.01590 -0.00102 53 Ru -0.00174 0.00453 0.02587 54 Ru 0.00039 0.00896 -0.01112 55 Ru 0.00004 -0.00213 1.65828 56 Ru 0.00006 -0.00049 -2.44305 57 Ru 0.00015 -0.05572 0.28410 58 Ru -0.00035 0.00348 -0.32956 59 Ru -0.00193 -0.00210 0.01126 60 Ru 0.00055 0.00308 -0.00608 61 Ru 0.00004 0.00196 1.65793 62 Ru 0.00001 -0.02082 -2.46412 63 Ru 0.00002 0.04979 0.28109 64 Ru -0.00046 -0.01383 -0.30531 65 Ru -0.00041 0.00720 0.00089 66 Ru -0.00026 0.01663 -0.00061 67 Ru -0.00151 -0.00083 -0.01670 68 O -0.01058 -0.00920 0.01489 69 Ni -0.00072 0.00179 0.00161 70 Ni 0.00028 0.00230 0.00070 71 O 0.01155 -0.00520 0.00358 72 Ni 0.00171 0.00900 0.04569 Writing to Ni-BCD24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 36.509 36.508 0.2% | Symmetrize density: 0.000 0.000 0.0% | Forces: 139.196 139.196 0.7% | Hamiltonian: 6.462 0.004 0.0% | Atomic: 0.005 0.005 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.005 0.005 0.0% | Communicate: 3.287 3.287 0.0% | Hartree integrate/restrict: 0.065 0.065 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.539 0.577 0.0% | Communicate bwd 0: 0.190 0.190 0.0% | Communicate bwd 1: 0.201 0.201 0.0% | Communicate fwd 0: 0.172 0.172 0.0% | Communicate fwd 1: 0.208 0.208 0.0% | fft: 0.085 0.085 0.0% | fft2: 0.105 0.105 0.0% | XC 3D grid: 1.552 1.552 0.0% | vbar: 0.005 0.005 0.0% | LCAO initialization: 51.374 4.103 0.0% | LCAO eigensolver: 23.765 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.229 7.229 0.0% | Orbital Layouts: 16.442 16.442 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 19.910 19.910 0.1% | Set positions (LCAO WFS): 3.597 2.896 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: 0.363 0.363 0.0% | mktci: 0.333 0.333 0.0% | Redistribute: 0.012 0.012 0.0% | SCF-cycle: 19245.290 658.522 3.3% || Davidson: 18278.830 3281.361 16.5% |------| Apply hamiltonian: 454.898 454.898 2.3% || Subspace diag: 2597.316 0.197 0.0% | calc_h_matrix: 1052.652 685.154 3.4% || Apply hamiltonian: 367.497 367.497 1.8% || diagonalize: 175.126 175.126 0.9% | rotate_psi: 1369.341 1369.341 6.9% |--| calc. matrices: 7415.130 5085.531 25.6% |---------| Apply hamiltonian: 2329.599 2329.599 11.7% |----| diagonalize: 1789.239 1789.239 9.0% |---| rotate_psi: 2740.887 2740.887 13.8% |-----| Density: 43.309 0.011 0.0% | Atomic density matrices: 6.753 6.753 0.0% | Mix: 2.377 2.377 0.0% | Multipole moments: 0.524 0.524 0.0% | Pseudo density: 33.644 33.636 0.2% | Symmetrize density: 0.008 0.008 0.0% | Hamiltonian: 208.925 0.130 0.0% | Atomic: 0.168 0.165 0.0% | XC Correction: 0.003 0.003 0.0% | Calculate atomic Hamiltonians: 0.179 0.179 0.0% | Communicate: 103.721 103.721 0.5% | Hartree integrate/restrict: 2.225 2.225 0.0% | Poisson: 51.246 18.635 0.1% | Communicate bwd 0: 6.473 6.473 0.0% | Communicate bwd 1: 6.904 6.904 0.0% | Communicate fwd 0: 5.560 5.560 0.0% | Communicate fwd 1: 6.963 6.963 0.0% | fft: 2.953 2.953 0.0% | fft2: 3.758 3.758 0.0% | XC 3D grid: 51.072 51.072 0.3% | vbar: 0.185 0.185 0.0% | Orthonormalize: 55.703 0.011 0.0% | calc_s_matrix: 9.567 9.567 0.0% | inverse-cholesky: 26.164 26.164 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 19.960 19.960 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 419.009 419.009 2.1% || ------------------------------------------------------------------- Total: 19897.854 100.0% Memory usage: 496.60 MiB Date: Fri Jun 10 19:06:53 2022