___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Wed Oct 19 22:28:13 2022 Arch: x86_64 Pid: 11325 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2892377.409877 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 87.09 MiB Calculator: 227.31 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: 218.89 MiB Arrays psit_nG: 143.79 MiB Eigensolver: 74.05 MiB Projections: 0.49 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: 72 Number of atomic orbitals: 502 Number of bands in calculation: 409 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 409 bands from LCAO basis set ORu O O Ni ORu O O O Ni ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197354 0.002402 20.140833 ( 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 -0.001423 0.029559 23.432808 ( 0.0000, 0.0000, 0.0000) 9 O 3.197464 0.000826 22.652521 ( 0.0000, 0.0000, 0.0000) 10 O 1.241835 1.552887 21.425835 ( 0.0000, 0.0000, 0.0000) 11 O 5.152801 1.552607 21.424814 ( 0.0000, 0.0000, 0.0000) 12 O -0.000804 -0.031505 25.837462 ( 0.0000, 0.0000, 0.0000) 13 O 4.411198 1.519547 24.749614 ( 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 3.197422 3.110314 20.151561 ( 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 -0.001729 3.070735 23.430184 ( 0.0000, 0.0000, 0.0000) 23 O 3.197276 3.113045 22.602075 ( 0.0000, 0.0000, 0.0000) 24 O 1.235295 4.656813 21.434412 ( 0.0000, 0.0000, 0.0000) 25 O 5.158842 4.656865 21.433018 ( 0.0000, 0.0000, 0.0000) 26 O -0.000638 3.123726 25.855788 ( 0.0000, 0.0000, 0.0000) 27 O 4.453561 4.700697 24.727272 ( 0.0000, 0.0000, 0.0000) 28 O 1.940045 4.701295 24.727490 ( 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 3.197456 6.216067 20.152822 ( 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 -0.000904 6.241572 23.394719 ( 0.0000, 0.0000, 0.0000) 38 O 3.197618 6.216181 22.586995 ( 0.0000, 0.0000, 0.0000) 39 O 1.242568 7.782319 21.422634 ( 0.0000, 0.0000, 0.0000) 40 O 5.152270 7.782401 21.422161 ( 0.0000, 0.0000, 0.0000) 41 O -0.001535 6.217507 26.075865 ( 0.0000, 0.0000, 0.0000) 42 O 4.425418 7.759992 24.717150 ( 0.0000, 0.0000, 0.0000) 43 O 1.968212 7.759790 24.714376 ( 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 -0.000250 0.003624 21.458471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197332 1.568272 21.404012 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196685 -0.013822 24.535775 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000965 1.555268 24.772535 ( 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 -0.000608 3.104381 21.466928 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197134 4.659535 21.421558 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001013 4.752606 24.799605 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000483 6.220445 21.436459 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197429 7.764156 21.403311 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000708 7.678427 24.803732 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197003 6.196630 24.558292 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196725 3.138100 24.564668 ( 0.0000, 0.0000, 1.1000) 71 O 1.982137 1.519298 24.748732 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:29:30 +0.73 +inf -636.223579 3 1 +0.1525 iter: 2 22:30:26 -0.31 -1.01 -619.179445 4 1 +0.1166 iter: 3 22:31:23 -0.47 -1.03 -698.553614 37 1 +0.5450 iter: 4 22:32:19 -0.67 -0.96 -570.970995 37 1 +0.2960 iter: 5 22:33:15 -0.50 -1.13 -534.248808 30 1 +0.6891 iter: 6 22:34:11 -0.92 -1.26 -585.010792 4 1 +0.0986 iter: 7 22:35:07 -0.90 -1.18 -519.473764 36 1 +0.2720 iter: 8 22:36:03 -1.31 -1.40 -514.962808 3 1 +0.2306 iter: 9 22:36:59 -1.86 -1.47 -513.648996 4 1 +0.2734 iter: 10 22:37:56 -2.42 -1.49 -513.035610 3 1 +0.3911 iter: 11 22:38:52 -2.69 -1.51 -513.493697 3 1 +0.2809 iter: 12 22:39:48 -2.22 -1.50 -512.350257 4 1 +0.3722 iter: 13 22:40:44 -2.04 -1.56 -511.442612 4 1 +0.5821 iter: 14 22:41:40 -2.25 -1.63 -511.342820 3 1 +0.6179 iter: 15 22:42:37 -2.31 -1.68 -511.849923 4 1 +0.7030 iter: 16 22:43:33 -2.47 -1.74 -511.748420 3 1 +0.7464 iter: 17 22:44:29 -2.75 -1.79 -511.665644 3 1 +1.1928 iter: 18 22:45:25 -2.63 -1.85 -511.979083 4 1 +0.9471 iter: 19 22:46:21 -2.53 -1.98 -512.095393 3 1 +1.0374 iter: 20 22:47:18 -2.75 -2.08 -512.778027 3 1 +0.9744 iter: 21 22:48:14 -2.93 -1.96 -512.261077 3 1 +1.3561 iter: 22 22:49:10 -3.04 -2.10 -512.130842 3 1 +1.3950 iter: 23 22:50:06 -2.93 -2.09 -512.040468 3 1 +1.7065 iter: 24 22:51:02 -3.04 -2.11 -512.042826 3 1 +1.5428 iter: 25 22:51:59 -3.36 -2.07 -511.925792 2 1 +1.7903 iter: 26 22:52:55 -3.54 -2.12 -511.882837 3 1 +1.8843 iter: 27 22:53:51 -3.35 -2.12 -511.815905 3 1 +2.1160 iter: 28 22:54:48 -3.36 -2.14 -511.800773 3 1 +2.3436 iter: 29 22:55:44 -3.69 -2.14 -511.780396 3 1 +2.2467 iter: 30 22:56:40 -3.70 -2.16 -511.745827 3 1 +2.5633 iter: 31 22:57:36 -3.60 -2.17 -511.695772 3 1 +2.5003 iter: 32 22:58:32 -3.54 -2.20 -511.672171 3 1 +2.7462 iter: 33 22:59:29 -3.53 -2.23 -511.626838 3 1 +2.2826 iter: 34 23:00:25 -3.68 -2.26 -511.614224 3 1 +2.3992 iter: 35 23:01:22 -3.52 -2.28 -511.600735 3 1 +2.3739 iter: 36 23:02:18 -3.43 -2.35 -511.595655 3 1 +2.5037 iter: 37 23:03:14 -3.55 -2.39 -511.634673 3 1 +2.3939 iter: 38 23:04:10 -3.51 -2.40 -511.637357 3 1 +2.6946 iter: 39 23:05:07 -3.74 -2.45 -511.656976 3 1 +2.5680 iter: 40 23:06:03 -3.76 -2.45 -511.689826 3 1 +2.8406 iter: 41 23:06:59 -3.84 -2.47 -511.694623 3 1 +2.5189 iter: 42 23:07:55 -4.03 -2.47 -511.703573 2 1 +2.6002 iter: 43 23:08:51 -4.16 -2.49 -511.720317 3 1 +2.6480 iter: 44 23:09:48 -4.13 -2.49 -511.719707 3 1 +2.8083 iter: 45 23:10:44 -4.23 -2.52 -511.717794 3 1 +2.7827 iter: 46 23:11:40 -4.15 -2.53 -511.717045 3 1 +3.0302 iter: 47 23:12:37 -3.98 -2.55 -511.713795 3 1 +3.1346 iter: 48 23:13:33 -4.21 -2.57 -511.704307 3 1 +3.2365 iter: 49 23:14:29 -4.04 -2.60 -511.692540 3 1 +3.2157 iter: 50 23:15:25 -3.87 -2.63 -511.688622 3 1 +3.5037 iter: 51 23:16:22 -3.90 -2.67 -511.656473 3 1 +2.7063 iter: 52 23:17:18 -3.82 -2.67 -511.640528 3 1 +2.4962 iter: 53 23:18:14 -4.04 -2.73 -511.638124 3 1 +2.5111 iter: 54 23:19:10 -4.23 -2.74 -511.637580 3 1 +2.6553 iter: 55 23:20:06 -4.39 -2.75 -511.628748 3 1 +2.5525 iter: 56 23:21:02 -4.46 -2.79 -511.626383 3 1 +2.5509 iter: 57 23:21:59 -4.37 -2.80 -511.623925 3 1 +2.5519 iter: 58 23:22:55 -4.58 -2.82 -511.625729 3 1 +2.6021 iter: 59 23:23:51 -4.68 -2.82 -511.625449 2 1 +2.4983 iter: 60 23:24:47 -4.65 -2.82 -511.625453 3 1 +2.4947 iter: 61 23:25:44 -4.66 -2.85 -511.626431 2 1 +2.4651 iter: 62 23:26:40 -4.72 -2.85 -511.628010 2 1 +2.4620 iter: 63 23:27:36 -5.00 -2.87 -511.627108 3 1 +2.4533 iter: 64 23:28:32 -4.97 -2.88 -511.627301 2 1 +2.4746 iter: 65 23:29:28 -4.78 -2.90 -511.628956 3 1 +2.4209 iter: 66 23:30:25 -4.92 -2.91 -511.629104 3 1 +2.4681 iter: 67 23:31:21 -4.99 -2.92 -511.633108 3 1 +2.3296 iter: 68 23:32:17 -4.95 -2.93 -511.631599 3 1 +2.3516 iter: 69 23:33:14 -4.97 -2.96 -511.632033 3 1 +2.2698 iter: 70 23:34:10 -4.84 -2.98 -511.630900 3 1 +2.4380 iter: 71 23:35:06 -4.94 -2.99 -511.633726 3 1 +2.2802 iter: 72 23:36:02 -4.46 -3.01 -511.623154 2 1 +2.8812 iter: 73 23:36:59 -4.83 -3.03 -511.624917 2 1 +2.6428 iter: 74 23:37:55 -4.90 -3.06 -511.626313 2 1 +2.5653 iter: 75 23:38:51 -5.23 -3.08 -511.625839 2 1 +2.6281 iter: 76 23:39:47 -5.07 -3.07 -511.624749 2 1 +2.5279 iter: 77 23:40:44 -4.89 -3.16 -511.624996 2 1 +2.5072 iter: 78 23:41:39 -5.05 -3.18 -511.623443 2 1 +2.5864 iter: 79 23:42:36 -5.42 -3.19 -511.623027 2 1 +2.6179 iter: 80 23:43:32 -5.80 -3.20 -511.623225 2 1 +2.5945 iter: 81 23:44:28 -5.34 -3.22 -511.623471 2 1 +2.5684 iter: 82 23:45:25 -4.85 -3.30 -511.623867 2 1 +2.5651 iter: 83 23:46:21 -5.27 -3.38 -511.624955 2 1 +2.6011 iter: 84 23:47:17 -5.31 -3.27 -511.624122 2 1 +2.5537 iter: 85 23:48:14 -5.42 -3.44 -511.624699 2 1 +2.5236 iter: 86 23:49:09 -5.67 -3.46 -511.624899 2 1 +2.5166 iter: 87 23:50:06 -5.50 -3.49 -511.626243 2 1 +2.5398 iter: 88 23:51:02 -5.53 -3.35 -511.625213 2 1 +2.4868 iter: 89 23:51:59 -5.89 -3.53 -511.625426 2 1 +2.4537 iter: 90 23:52:55 -5.97 -3.56 -511.624718 2 1 +2.5185 iter: 91 23:53:52 -5.71 -3.59 -511.624207 2 1 +2.5962 iter: 92 23:54:48 -6.20 -3.59 -511.624324 2 1 +2.5889 iter: 93 23:55:44 -6.30 -3.60 -511.624352 2 1 +2.5623 iter: 94 23:56:40 -6.17 -3.64 -511.624341 2 1 +2.5632 iter: 95 23:57:36 -6.02 -3.66 -511.623802 2 1 +2.5486 iter: 96 23:58:32 -5.41 -3.76 -511.622498 2 1 +2.5295 iter: 97 23:59:29 -5.49 -3.83 -511.623653 2 1 +2.5372 iter: 98 00:00:25 -6.32 -3.78 -511.623544 2 1 +2.5087 iter: 99 00:01:21 -5.89 -3.84 -511.623059 2 1 +2.4536 iter: 100 00:02:18 -5.63 -3.83 -511.623967 2 1 +2.5091 iter: 101 00:03:14 -6.05 -3.87 -511.624273 2 1 +2.4614 iter: 102 00:04:10 -5.31 -3.86 -511.623417 2 1 +2.6626 iter: 103 00:05:06 -5.91 -3.79 -511.623639 2 1 +2.6271 iter: 104 00:06:02 -6.34 -3.86 -511.623531 2 1 +2.6551 iter: 105 00:06:58 -6.20 -3.87 -511.624108 2 1 +2.6084 iter: 106 00:07:55 -6.16 -3.81 -511.623504 2 1 +2.6749 iter: 107 00:08:51 -5.96 -3.88 -511.624005 2 1 +2.6358 iter: 108 00:09:47 -5.24 -3.88 -511.622712 2 1 +2.7472 iter: 109 00:10:43 -5.82 -3.86 -511.623370 2 1 +2.7440 iter: 110 00:11:39 -5.95 -3.75 -511.622615 2 1 +2.7244 iter: 111 00:12:36 -6.06 -3.87 -511.622599 2 1 +2.6741 iter: 112 00:13:32 -6.29 -3.93 -511.622577 2 1 +2.6816 iter: 113 00:14:28 -6.60 -3.97 -511.622692 2 1 +2.6448 iter: 114 00:15:24 -6.23 -4.02 -511.622890 2 1 +2.6164 Converged after 114 iterations. Dipole moment: (-59.632731, -43.856203, -0.098520) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.646360) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002711) 1 O ( 0.000000, 0.000000, 0.012635) 2 O ( 0.000000, 0.000000, -0.001860) 3 O ( 0.000000, 0.000000, -0.001861) 4 O ( 0.000000, 0.000000, -0.004355) 5 O ( 0.000000, 0.000000, -0.001830) 6 O ( 0.000000, 0.000000, -0.001097) 7 O ( 0.000000, 0.000000, -0.001102) 8 O ( 0.000000, 0.000000, 0.011306) 9 O ( 0.000000, 0.000000, -0.009337) 10 O ( 0.000000, 0.000000, -0.000826) 11 O ( 0.000000, 0.000000, -0.000821) 12 O ( 0.000000, 0.000000, 0.044205) 13 O ( 0.000000, 0.000000, 0.003583) 14 O ( 0.000000, 0.000000, 0.000316) 15 O ( 0.000000, 0.000000, 0.008216) 16 O ( 0.000000, 0.000000, -0.007302) 17 O ( 0.000000, 0.000000, -0.007302) 18 O ( 0.000000, 0.000000, -0.002098) 19 O ( 0.000000, 0.000000, -0.000295) 20 O ( 0.000000, 0.000000, -0.003117) 21 O ( 0.000000, 0.000000, -0.003120) 22 O ( 0.000000, 0.000000, 0.011318) 23 O ( 0.000000, 0.000000, 0.084834) 24 O ( 0.000000, 0.000000, -0.000790) 25 O ( 0.000000, 0.000000, -0.000788) 26 O ( 0.000000, 0.000000, -0.003712) 27 O ( 0.000000, 0.000000, 0.049066) 28 O ( 0.000000, 0.000000, 0.049038) 29 O ( 0.000000, 0.000000, -0.001665) 30 O ( 0.000000, 0.000000, 0.008971) 31 O ( 0.000000, 0.000000, -0.002380) 32 O ( 0.000000, 0.000000, -0.002381) 33 O ( 0.000000, 0.000000, -0.004038) 34 O ( 0.000000, 0.000000, 0.000906) 35 O ( 0.000000, 0.000000, -0.000915) 36 O ( 0.000000, 0.000000, -0.000914) 37 O ( 0.000000, 0.000000, -0.005007) 38 O ( 0.000000, 0.000000, 0.077342) 39 O ( 0.000000, 0.000000, -0.000534) 40 O ( 0.000000, 0.000000, -0.000536) 41 O ( 0.000000, 0.000000, -0.017428) 42 O ( 0.000000, 0.000000, -0.012939) 43 O ( 0.000000, 0.000000, -0.013046) 44 O ( 0.000000, 0.000000, -0.018169) 45 O ( 0.000000, 0.000000, 0.095940) 46 O ( 0.000000, 0.000000, 0.086614) 47 Ru ( 0.000000, 0.000000, 0.107674) 48 Ru ( 0.000000, 0.000000, -0.009434) 49 Ru ( 0.000000, 0.000000, -0.071986) 50 Ru ( 0.000000, 0.000000, 0.012228) 51 Ru ( 0.000000, 0.000000, -0.033241) 52 Ru ( 0.000000, 0.000000, 0.127382) 53 Ru ( 0.000000, 0.000000, -0.552972) 54 Ru ( 0.000000, 0.000000, 0.203655) 55 Ru ( 0.000000, 0.000000, -0.128308) 56 Ru ( 0.000000, 0.000000, 0.781169) 57 Ru ( 0.000000, 0.000000, -0.073016) 58 Ru ( 0.000000, 0.000000, 0.011477) 59 Ru ( 0.000000, 0.000000, -0.015853) 60 Ru ( 0.000000, 0.000000, -0.012732) 61 Ru ( 0.000000, 0.000000, -0.344449) 62 Ru ( 0.000000, 0.000000, -0.126180) 63 Ru ( 0.000000, 0.000000, -0.104895) 64 Ru ( 0.000000, 0.000000, -0.063225) 65 Ru ( 0.000000, 0.000000, -0.006021) 66 Ru ( 0.000000, 0.000000, 0.050102) 67 Ru ( 0.000000, 0.000000, 0.103366) 68 Ru ( 0.000000, 0.000000, 0.028646) 69 Ni ( 0.000000, 0.000000, 0.955058) 70 Ni ( 0.000000, 0.000000, 1.226576) 71 O ( 0.000000, 0.000000, 0.003458) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +380.626443 Potential: -535.051454 External: +0.000000 XC: -379.838738 Entropy (-ST): -0.398285 Local: +22.840001 -------------------------- Free energy: -511.822033 Extrapolated: -511.622890 Dipole-layer corrected work functions: 5.673361, 5.972261 eV Spin contamination: 2.019657 electrons Fermi level: -5.82281 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.93214 0.29968 -5.84349 0.20065 0 335 -5.90497 0.27932 -5.84333 0.20040 0 336 -5.83678 0.18979 -5.76556 0.08047 0 337 -5.82880 0.17664 -5.74510 0.05816 1 334 -5.95464 0.31106 -5.82008 0.16211 1 335 -5.92217 0.29315 -5.74080 0.05415 1 336 -5.82430 0.16915 -5.72053 0.03817 1 337 -5.82039 0.16263 -5.65619 0.01149 No gap Forces in eV/Ang: 0 O -0.00009 -0.00496 -0.32324 1 O 0.00012 0.00074 0.28249 2 O -0.42549 0.01371 -0.66157 3 O 0.42552 0.01372 -0.66153 4 O -0.00003 0.00806 0.01681 5 O 0.00078 0.01899 0.59940 6 O 0.00367 -0.00270 -0.08232 7 O -0.00388 -0.00275 -0.08290 8 O -0.00104 0.00028 0.01442 9 O 0.00140 -0.00557 0.06991 10 O -0.00713 0.00592 0.00370 11 O 0.00790 0.00592 0.00442 12 O 0.00131 0.01001 0.01171 13 O -0.00269 0.01430 -0.01757 14 O 0.00000 0.01083 -0.32601 15 O 0.00003 -0.01153 0.50015 16 O -0.56164 0.00226 -0.67242 17 O 0.56160 0.00223 -0.67243 18 O 0.00004 -0.00703 0.01693 19 O 0.00030 -0.01781 0.64942 20 O -0.01668 0.00273 -0.03265 21 O 0.01655 0.00273 -0.03295 22 O -0.00077 -0.01075 0.01352 23 O 0.00073 -0.00505 0.06809 24 O -0.00608 -0.00174 -0.00792 25 O 0.00698 -0.00171 -0.00661 26 O -0.00009 -0.02104 -0.00414 27 O -0.00788 -0.00486 -0.03474 28 O 0.00448 -0.00575 -0.03314 29 O -0.00003 -0.00737 -0.34481 30 O 0.00008 0.01201 0.49556 31 O -0.43245 -0.01539 -0.66594 32 O 0.43254 -0.01540 -0.66589 33 O 0.00002 -0.01484 0.02746 34 O -0.00008 0.00452 0.62426 35 O -0.00577 0.00087 -0.07960 36 O 0.00557 0.00094 -0.08033 37 O -0.00040 -0.00505 0.02605 38 O 0.00024 -0.00483 0.03475 39 O -0.01060 -0.00489 0.00143 40 O 0.01094 -0.00507 0.00171 41 O 0.00189 0.00015 -0.00538 42 O -0.00200 -0.00744 -0.02443 43 O -0.00053 -0.00574 -0.02074 44 O -0.00000 -0.01205 1.51016 45 O 0.00001 0.15569 1.43585 46 O 0.00003 -0.14867 1.40248 47 Ru 0.00001 -0.00092 1.67416 48 Ru -0.00007 -0.03100 -2.28387 49 Ru -0.00048 0.00988 0.08026 50 Ru 0.00013 -0.02045 -0.24965 51 Ru -0.00280 -0.01071 0.01813 52 Ru 0.00071 -0.04590 -0.01329 53 Ru 0.00468 0.01079 0.02000 54 Ru -0.00092 0.03101 -0.04599 55 Ru 0.00001 -0.01796 1.67915 56 Ru -0.00007 0.01845 -2.61437 57 Ru 0.00001 -0.01724 0.02350 58 Ru 0.00014 -0.06506 -0.27546 59 Ru -0.00024 0.01114 -0.00481 60 Ru 0.00043 0.04668 -0.01221 61 Ru 0.00193 -0.00792 -0.06948 62 Ru 0.00003 0.01725 1.68236 63 Ru -0.00021 0.01514 -2.29288 64 Ru -0.00010 0.01799 0.06724 65 Ru 0.00032 0.08616 -0.29368 66 Ru 0.00046 0.00328 0.00899 67 Ru 0.00018 0.00575 -0.02610 68 Ru -0.00285 -0.04749 -0.07465 69 Ni 0.00032 -0.00827 -0.00168 70 Ni 0.00134 -0.01146 0.00825 71 O 0.00188 0.01611 -0.01733 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ORu O O O Ni ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197354 0.002517 20.141073 ( 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 -0.001438 0.029563 23.433014 ( 0.0000, 0.0000, 0.0000) 9 O 3.197484 0.000747 22.653520 ( 0.0000, 0.0000, 0.0000) 10 O 1.241733 1.552971 21.425888 ( 0.0000, 0.0000, 0.0000) 11 O 5.152914 1.552692 21.424877 ( 0.0000, 0.0000, 0.0000) 12 O -0.000786 -0.031362 25.837629 ( 0.0000, 0.0000, 0.0000) 13 O 4.411160 1.519752 24.749363 ( 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 3.197423 3.110214 20.151803 ( 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 -0.001740 3.070581 23.430378 ( 0.0000, 0.0000, 0.0000) 23 O 3.197287 3.112972 22.603048 ( 0.0000, 0.0000, 0.0000) 24 O 1.235208 4.656789 21.434299 ( 0.0000, 0.0000, 0.0000) 25 O 5.158942 4.656841 21.432923 ( 0.0000, 0.0000, 0.0000) 26 O -0.000640 3.123425 25.855729 ( 0.0000, 0.0000, 0.0000) 27 O 4.453448 4.700628 24.726776 ( 0.0000, 0.0000, 0.0000) 28 O 1.940109 4.701213 24.727017 ( 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 3.197457 6.215855 20.153214 ( 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 -0.000910 6.241500 23.395091 ( 0.0000, 0.0000, 0.0000) 38 O 3.197622 6.216112 22.587492 ( 0.0000, 0.0000, 0.0000) 39 O 1.242417 7.782249 21.422655 ( 0.0000, 0.0000, 0.0000) 40 O 5.152427 7.782329 21.422185 ( 0.0000, 0.0000, 0.0000) 41 O -0.001508 6.217509 26.075788 ( 0.0000, 0.0000, 0.0000) 42 O 4.425390 7.759885 24.716801 ( 0.0000, 0.0000, 0.0000) 43 O 1.968204 7.759708 24.714080 ( 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 -0.000290 0.003471 21.458730 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197343 1.567616 21.403823 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196752 -0.013668 24.536061 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000978 1.555711 24.771878 ( 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 -0.000612 3.104541 21.466859 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197140 4.660201 21.421384 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000985 4.752493 24.798612 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000477 6.220492 21.436587 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197432 7.764238 21.402938 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000749 7.677748 24.802666 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197008 6.196511 24.558268 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196744 3.137937 24.564785 ( 0.0000, 0.0000, 1.1000) 71 O 1.982164 1.519528 24.748484 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:17:37 -3.15 +inf -514.273442 4 1 +1.7345 iter: 2 00:18:34 -1.98 -1.90 -543.136741 4 1 +0.1953 iter: 3 00:19:30 -2.22 -1.40 -511.667065 4 1 +1.9978 iter: 4 00:20:27 -3.07 -2.64 -511.611156 3 1 +2.2046 iter: 5 00:21:23 -3.61 -3.02 -511.610482 2 1 +2.4060 iter: 6 00:22:19 -3.92 -3.24 -511.617639 2 1 +2.6880 iter: 7 00:23:15 -4.23 -3.48 -511.621872 2 1 +2.8672 iter: 8 00:24:12 -4.59 -3.58 -511.620227 2 1 +2.5651 iter: 9 00:25:08 -4.82 -3.31 -511.613400 2 1 +2.3819 iter: 10 00:26:04 -5.24 -3.62 -511.616949 2 1 +2.5492 iter: 11 00:27:00 -5.70 -3.65 -511.617341 2 1 +2.5246 iter: 12 00:27:57 -4.91 -3.68 -511.622778 2 1 +2.4313 iter: 13 00:28:53 -5.20 -3.62 -511.623469 2 1 +2.4458 iter: 14 00:29:49 -5.09 -3.81 -511.626076 2 1 +2.4960 iter: 15 00:30:45 -5.71 -3.71 -511.624816 2 1 +2.4492 iter: 16 00:31:42 -5.75 -3.79 -511.626312 2 1 +2.4062 iter: 17 00:32:38 -5.93 -3.86 -511.626568 2 1 +2.4205 iter: 18 00:33:34 -6.07 -3.84 -511.627292 2 1 +2.3533 iter: 19 00:34:30 -5.49 -3.85 -511.627740 2 1 +2.4743 iter: 20 00:35:26 -5.52 -3.83 -511.629445 2 1 +2.4088 iter: 21 00:36:23 -5.57 -3.80 -511.627098 2 1 +2.5377 iter: 22 00:37:19 -5.67 -3.86 -511.627800 2 1 +2.5635 iter: 23 00:38:15 -5.63 -3.82 -511.629009 2 1 +2.5575 iter: 24 00:39:11 -5.87 -3.79 -511.627504 2 1 +2.6146 iter: 25 00:40:07 -5.92 -3.80 -511.628413 2 1 +2.6407 iter: 26 00:41:04 -5.77 -3.87 -511.627705 2 1 +2.5514 iter: 27 00:42:00 -5.74 -3.89 -511.628657 2 1 +2.4820 iter: 28 00:42:56 -5.76 -3.90 -511.628553 2 1 +2.5989 iter: 29 00:43:53 -5.69 -3.83 -511.630461 2 1 +2.4921 iter: 30 00:44:49 -5.57 -3.83 -511.629858 2 1 +2.6136 iter: 31 00:45:45 -5.49 -3.85 -511.632203 2 1 +2.5302 iter: 32 00:46:41 -5.71 -3.69 -511.631964 2 1 +2.6144 iter: 33 00:47:38 -5.52 -3.82 -511.635329 2 1 +2.5176 iter: 34 00:48:34 -5.14 -3.57 -511.633690 2 1 +2.7672 iter: 35 00:49:30 -5.16 -3.62 -511.636486 2 1 +2.6792 iter: 36 00:50:27 -5.12 -3.61 -511.644379 2 1 +2.6539 iter: 37 00:51:23 -5.12 -3.16 -511.640379 3 1 +2.7127 iter: 38 00:52:19 -5.25 -3.58 -511.643604 2 1 +2.7874 iter: 39 00:53:15 -5.15 -3.53 -511.644552 3 1 +2.6579 iter: 40 00:54:12 -5.10 -3.33 -511.648312 2 1 +2.6924 iter: 41 00:55:08 -4.66 -3.36 -511.646591 2 1 +2.4010 iter: 42 00:56:04 -4.76 -3.13 -511.646556 3 1 +2.5127 iter: 43 00:57:00 -5.05 -3.45 -511.648207 3 1 +2.4998 iter: 44 00:57:57 -5.05 -3.27 -511.651900 2 1 +2.4667 iter: 45 00:58:53 -4.87 -3.39 -511.664673 2 1 +2.2929 iter: 46 00:59:49 -4.61 -3.10 -511.676848 2 1 +2.2917 iter: 47 01:00:45 -4.43 -2.88 -511.655216 2 1 +2.3243 iter: 48 01:01:41 -4.46 -3.41 -511.656453 2 1 +2.3112 iter: 49 01:02:38 -4.55 -3.49 -511.662104 2 1 +2.2232 iter: 50 01:03:34 -4.71 -3.45 -511.679428 2 1 +2.1731 iter: 51 01:04:30 -5.21 -3.19 -511.667106 2 1 +2.2731 iter: 52 01:05:26 -4.72 -3.23 -511.654501 3 1 +2.4085 iter: 53 01:06:23 -5.29 -3.58 -511.653865 2 1 +2.4159 iter: 54 01:07:19 -5.35 -3.61 -511.653417 2 1 +2.3641 iter: 55 01:08:15 -5.59 -3.57 -511.655623 3 1 +2.4014 iter: 56 01:09:12 -6.33 -3.45 -511.654731 2 1 +2.3903 iter: 57 01:10:08 -5.15 -3.52 -511.651104 3 1 +2.3487 iter: 58 01:11:04 -5.21 -3.69 -511.655255 3 1 +2.3651 iter: 59 01:12:00 -5.72 -3.55 -511.654685 2 1 +2.3042 iter: 60 01:12:56 -5.51 -3.61 -511.656533 2 1 +2.2809 iter: 61 01:13:53 -5.43 -3.61 -511.654586 2 1 +2.3470 iter: 62 01:14:49 -4.95 -3.64 -511.653106 2 1 +2.4808 iter: 63 01:15:45 -4.61 -3.50 -511.651185 2 1 +2.5345 iter: 64 01:16:42 -5.09 -3.43 -511.651978 2 1 +2.4942 iter: 65 01:17:38 -5.78 -3.70 -511.652428 2 1 +2.4747 iter: 66 01:18:34 -5.99 -3.68 -511.652109 2 1 +2.4413 iter: 67 01:19:30 -5.80 -3.72 -511.653305 2 1 +2.4139 iter: 68 01:20:26 -5.93 -3.76 -511.653593 2 1 +2.4165 iter: 69 01:21:23 -5.49 -3.71 -511.655706 2 1 +2.3365 iter: 70 01:22:19 -5.36 -3.71 -511.654075 2 1 +2.3685 iter: 71 01:23:15 -5.35 -3.49 -511.652404 2 1 +2.4017 iter: 72 01:24:11 -5.83 -3.86 -511.654562 2 1 +2.3674 iter: 73 01:25:08 -5.14 -3.67 -511.650162 2 1 +2.4839 iter: 74 01:26:04 -5.36 -3.89 -511.649553 2 1 +2.5257 iter: 75 01:27:00 -5.89 -3.86 -511.650501 2 1 +2.4728 iter: 76 01:27:56 -6.07 -3.96 -511.649954 2 1 +2.5362 iter: 77 01:28:52 -6.01 -3.89 -511.650827 2 1 +2.5059 iter: 78 01:29:49 -5.83 -3.92 -511.649971 2 1 +2.5911 iter: 79 01:30:45 -5.62 -3.84 -511.651858 2 1 +2.5582 iter: 80 01:31:41 -5.85 -3.65 -511.651061 2 1 +2.6385 iter: 81 01:32:37 -5.49 -3.65 -511.653061 2 1 +2.5821 iter: 82 01:33:34 -5.33 -3.65 -511.656641 2 1 +2.5100 iter: 83 01:34:30 -5.39 -3.23 -511.653748 3 1 +2.5517 iter: 84 01:35:26 -5.57 -3.67 -511.654201 2 1 +2.5574 iter: 85 01:36:22 -5.38 -3.74 -511.656257 3 1 +2.5625 iter: 86 01:37:19 -5.70 -3.49 -511.659947 2 1 +2.5973 iter: 87 01:38:15 -5.47 -3.30 -511.658005 2 1 +2.5614 iter: 88 01:39:11 -4.81 -3.36 -511.656330 2 1 +2.4383 iter: 89 01:40:07 -4.87 -3.57 -511.657077 2 1 +2.3551 iter: 90 01:41:04 -5.04 -3.41 -511.660537 2 1 +2.4188 iter: 91 01:42:00 -5.26 -3.37 -511.658436 2 1 +2.3994 iter: 92 01:42:56 -5.30 -3.37 -511.657350 2 1 +2.3295 iter: 93 01:43:53 -5.47 -3.59 -511.657722 2 1 +2.2723 iter: 94 01:44:49 -5.54 -3.55 -511.657949 2 1 +2.3018 iter: 95 01:45:45 -5.45 -3.57 -511.657503 2 1 +2.2911 iter: 96 01:46:41 -5.47 -3.66 -511.657047 2 1 +2.2748 iter: 97 01:47:37 -5.46 -3.74 -511.656541 2 1 +2.2609 iter: 98 01:48:34 -5.92 -3.85 -511.657434 2 1 +2.2876 iter: 99 01:49:30 -5.87 -3.59 -511.656763 2 1 +2.2535 iter: 100 01:50:26 -6.40 -4.03 -511.656790 2 1 +2.2543 Converged after 100 iterations. Dipole moment: (-59.633999, -43.863555, -0.105358) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.286192) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.005095) 1 O ( 0.000000, 0.000000, 0.006807) 2 O ( 0.000000, 0.000000, -0.014643) 3 O ( 0.000000, 0.000000, -0.014646) 4 O ( 0.000000, 0.000000, -0.003490) 5 O ( 0.000000, 0.000000, 0.001291) 6 O ( 0.000000, 0.000000, -0.003216) 7 O ( 0.000000, 0.000000, -0.003222) 8 O ( 0.000000, 0.000000, 0.009055) 9 O ( 0.000000, 0.000000, -0.010164) 10 O ( 0.000000, 0.000000, -0.000761) 11 O ( 0.000000, 0.000000, -0.000755) 12 O ( 0.000000, 0.000000, 0.053036) 13 O ( 0.000000, 0.000000, 0.003395) 14 O ( 0.000000, 0.000000, -0.004930) 15 O ( 0.000000, 0.000000, 0.009118) 16 O ( 0.000000, 0.000000, -0.016293) 17 O ( 0.000000, 0.000000, -0.016294) 18 O ( 0.000000, 0.000000, -0.000330) 19 O ( 0.000000, 0.000000, 0.002429) 20 O ( 0.000000, 0.000000, -0.003298) 21 O ( 0.000000, 0.000000, -0.003301) 22 O ( 0.000000, 0.000000, 0.011228) 23 O ( 0.000000, 0.000000, 0.084435) 24 O ( 0.000000, 0.000000, -0.001166) 25 O ( 0.000000, 0.000000, -0.001164) 26 O ( 0.000000, 0.000000, 0.002532) 27 O ( 0.000000, 0.000000, 0.048215) 28 O ( 0.000000, 0.000000, 0.048154) 29 O ( 0.000000, 0.000000, -0.007626) 30 O ( 0.000000, 0.000000, 0.006036) 31 O ( 0.000000, 0.000000, -0.003487) 32 O ( 0.000000, 0.000000, -0.003489) 33 O ( 0.000000, 0.000000, -0.005906) 34 O ( 0.000000, 0.000000, 0.003169) 35 O ( 0.000000, 0.000000, -0.000309) 36 O ( 0.000000, 0.000000, -0.000306) 37 O ( 0.000000, 0.000000, -0.009662) 38 O ( 0.000000, 0.000000, 0.079323) 39 O ( 0.000000, 0.000000, -0.001725) 40 O ( 0.000000, 0.000000, -0.001728) 41 O ( 0.000000, 0.000000, -0.012099) 42 O ( 0.000000, 0.000000, -0.013485) 43 O ( 0.000000, 0.000000, -0.013596) 44 O ( 0.000000, 0.000000, 0.012199) 45 O ( 0.000000, 0.000000, 0.161250) 46 O ( 0.000000, 0.000000, -0.014113) 47 Ru ( 0.000000, 0.000000, -0.005780) 48 Ru ( 0.000000, 0.000000, 0.781048) 49 Ru ( 0.000000, 0.000000, -0.093025) 50 Ru ( 0.000000, 0.000000, 0.037365) 51 Ru ( 0.000000, 0.000000, -0.069075) 52 Ru ( 0.000000, 0.000000, 0.178146) 53 Ru ( 0.000000, 0.000000, -0.599881) 54 Ru ( 0.000000, 0.000000, 0.263333) 55 Ru ( 0.000000, 0.000000, -0.437853) 56 Ru ( 0.000000, 0.000000, 0.606125) 57 Ru ( 0.000000, 0.000000, -0.117710) 58 Ru ( 0.000000, 0.000000, 0.021555) 59 Ru ( 0.000000, 0.000000, -0.014768) 60 Ru ( 0.000000, 0.000000, -0.029413) 61 Ru ( 0.000000, 0.000000, -0.373071) 62 Ru ( 0.000000, 0.000000, -0.020953) 63 Ru ( 0.000000, 0.000000, -0.684752) 64 Ru ( 0.000000, 0.000000, -0.040156) 65 Ru ( 0.000000, 0.000000, 0.000733) 66 Ru ( 0.000000, 0.000000, 0.032230) 67 Ru ( 0.000000, 0.000000, 0.110184) 68 Ru ( 0.000000, 0.000000, 0.060214) 69 Ni ( 0.000000, 0.000000, 0.958954) 70 Ni ( 0.000000, 0.000000, 1.228376) 71 O ( 0.000000, 0.000000, 0.003293) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +380.097022 Potential: -534.421766 External: +0.000000 XC: -380.091680 Entropy (-ST): -0.385458 Local: +22.952363 -------------------------- Free energy: -511.849518 Extrapolated: -511.656790 Dipole-layer corrected work functions: 5.657952, 5.977598 eV Spin contamination: 3.138128 electrons Fermi level: -5.81777 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.94159 0.30749 -5.85390 0.22438 0 335 -5.89622 0.27587 -5.83880 0.20120 0 336 -5.85086 0.21988 -5.76108 0.08114 0 337 -5.81328 0.15918 -5.75748 0.07681 1 334 -5.94426 0.30873 -5.83446 0.19423 1 335 -5.91238 0.28967 -5.74875 0.06698 1 336 -5.80127 0.13940 -5.72605 0.04590 1 337 -5.78807 0.11857 -5.65002 0.01124 No gap Forces in eV/Ang: 0 O -0.00008 -0.00462 -0.33231 1 O 0.00015 -0.00304 0.44856 2 O -0.47980 0.01983 -0.68430 3 O 0.47984 0.01984 -0.68424 4 O 0.00003 -0.00849 -0.02157 5 O 0.00068 0.02454 0.60071 6 O 0.01621 -0.00447 -0.08466 7 O -0.01642 -0.00450 -0.08525 8 O -0.00115 -0.00961 0.00247 9 O 0.00126 -0.00656 0.03010 10 O -0.00169 0.00170 0.00421 11 O 0.00197 0.00187 0.00485 12 O 0.00102 0.01306 0.00525 13 O -0.00104 -0.00604 0.01282 14 O -0.00000 0.00095 -0.26065 15 O 0.00006 0.05072 0.46469 16 O -0.43723 -0.01923 -0.68341 17 O 0.43719 -0.01925 -0.68342 18 O 0.00010 0.00715 -0.01347 19 O 0.00028 -0.01357 0.65646 20 O -0.02189 0.00101 -0.05188 21 O 0.02175 0.00100 -0.05218 22 O -0.00075 -0.00306 0.00010 23 O 0.00055 -0.00003 0.02998 24 O 0.00065 0.00153 -0.00320 25 O 0.00012 0.00154 -0.00207 26 O -0.00015 -0.01688 -0.00420 27 O 0.01309 0.00727 -0.01097 28 O -0.01509 0.00650 -0.00978 29 O -0.00004 0.00063 -0.33967 30 O 0.00008 -0.03205 0.39843 31 O -0.57141 0.00063 -0.68972 32 O 0.57150 0.00061 -0.68970 33 O 0.00003 -0.02704 0.00856 34 O -0.00008 -0.00015 0.63363 35 O -0.00542 0.00416 -0.08681 36 O 0.00523 0.00421 -0.08754 37 O -0.00042 -0.00380 0.00158 38 O 0.00022 0.00306 -0.00270 39 O 0.00106 -0.00032 0.00146 40 O -0.00110 -0.00065 0.00163 41 O 0.00165 0.00086 -0.00152 42 O -0.00107 0.00403 -0.00381 43 O -0.00047 0.00615 -0.00016 44 O -0.00001 -0.02284 1.36938 45 O 0.00001 -0.02376 1.41042 46 O 0.00009 0.03804 1.39112 47 Ru 0.00000 -0.00496 1.70134 48 Ru -0.00011 -0.12886 -2.44437 49 Ru -0.00051 0.01571 0.18139 50 Ru 0.00015 -0.02331 -0.23888 51 Ru -0.00163 -0.00265 0.01882 52 Ru 0.00038 -0.01236 -0.00159 53 Ru 0.00243 0.00863 0.02985 54 Ru -0.00028 0.00824 -0.02521 55 Ru 0.00001 -0.00971 1.61163 56 Ru -0.00010 0.12249 -2.33673 57 Ru -0.00000 -0.04180 0.05877 58 Ru 0.00016 -0.05811 -0.25753 59 Ru 0.00007 0.00647 -0.00593 60 Ru 0.00043 0.01797 0.00577 61 Ru 0.00103 -0.02162 -0.03309 62 Ru 0.00003 0.01238 1.67898 63 Ru -0.00024 0.00414 -2.45257 64 Ru -0.00010 0.03769 0.12914 65 Ru 0.00033 0.08121 -0.28155 66 Ru 0.00051 -0.00773 0.00696 67 Ru 0.00000 -0.00578 -0.01902 68 Ru -0.00195 -0.02336 -0.03515 69 Ni -0.00019 -0.00846 -0.00393 70 Ni 0.00094 -0.00404 0.00177 71 O 0.00109 -0.00458 0.01286 Writing to Ni-BD246-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.683 3.683 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 30.634 30.634 0.3% | Hamiltonian: 1.309 0.001 0.0% | Atomic: 0.001 0.001 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.001 0.001 0.0% | Communicate: 0.638 0.638 0.0% | Hartree integrate/restrict: 0.013 0.013 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.332 0.118 0.0% | Communicate bwd 0: 0.039 0.039 0.0% | Communicate bwd 1: 0.041 0.041 0.0% | Communicate fwd 0: 0.038 0.038 0.0% | Communicate fwd 1: 0.048 0.048 0.0% | fft: 0.023 0.023 0.0% | fft2: 0.025 0.025 0.0% | XC 3D grid: 0.322 0.322 0.0% | vbar: 0.001 0.001 0.0% | LCAO initialization: 11.856 1.030 0.0% | LCAO eigensolver: 2.705 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.671 1.671 0.0% | Orbital Layouts: 1.020 1.020 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.009 0.009 0.0% | LCAO to grid: 6.834 6.834 0.1% | Set positions (LCAO WFS): 1.287 0.883 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: 0.119 0.119 0.0% | mktci: 0.279 0.279 0.0% | Redistribute: 0.001 0.001 0.0% | SCF-cycle: 12047.645 131.525 1.1% | Davidson: 11739.420 2048.561 16.9% |------| Apply hamiltonian: 299.524 299.524 2.5% || Subspace diag: 1679.026 0.136 0.0% | calc_h_matrix: 682.818 443.948 3.7% || Apply hamiltonian: 238.870 238.870 2.0% || diagonalize: 105.926 105.926 0.9% | rotate_psi: 890.145 890.145 7.3% |--| calc. matrices: 4801.959 3278.966 27.0% |----------| Apply hamiltonian: 1522.993 1522.993 12.5% |----| diagonalize: 1132.947 1132.947 9.3% |---| rotate_psi: 1777.403 1777.403 14.6% |-----| Density: 29.279 0.007 0.0% | Atomic density matrices: 4.569 4.569 0.0% | Mix: 1.735 1.735 0.0% | Multipole moments: 0.229 0.229 0.0% | Pseudo density: 22.738 22.732 0.2% | Symmetrize density: 0.006 0.006 0.0% | Hamiltonian: 135.433 0.090 0.0% | Atomic: 0.113 0.111 0.0% | XC Correction: 0.002 0.002 0.0% | Calculate atomic Hamiltonians: 0.125 0.125 0.0% | Communicate: 64.790 64.790 0.5% | Hartree integrate/restrict: 1.413 1.413 0.0% | Poisson: 34.541 12.723 0.1% | Communicate bwd 0: 4.001 4.001 0.0% | Communicate bwd 1: 4.519 4.519 0.0% | Communicate fwd 0: 3.830 3.830 0.0% | Communicate fwd 1: 4.634 4.634 0.0% | fft: 2.268 2.268 0.0% | fft2: 2.567 2.567 0.0% | XC 3D grid: 34.242 34.242 0.3% | vbar: 0.118 0.118 0.0% | Orthonormalize: 11.988 0.003 0.0% | calc_s_matrix: 2.036 2.036 0.0% | inverse-cholesky: 5.637 5.637 0.0% | projections: 0.000 0.000 0.0% | rotate_psi_s: 4.312 4.312 0.0% | Set symmetry: 0.001 0.001 0.0% | Other: 55.288 55.288 0.5% | ------------------------------------------------------------------- Total: 12150.418 100.0% Memory usage: 456.23 MiB Date: Thu Oct 20 01:50:43 2022