___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node422.cluster Date: Thu Oct 20 02:45:45 2022 Arch: x86_64 Pid: 25482 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2816639.467869 Spin-polarized calculation. Magnetic moment: 3.300000 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: 97.04 MiB Calculator: 442.03 MiB Density: 13.29 MiB Arrays: 4.20 MiB Localized functions: 7.93 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 425.09 MiB Arrays psit_nG: 296.02 MiB Eigensolver: 126.90 MiB Projections: 1.06 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 514 Number of bands in calculation: 421 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 421 bands from LCAO basis set H O O O O Ni Ru ONi O O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu 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 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 3.196096 0.001780 20.152053 ( 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 0.011660 -0.045270 23.349848 ( 0.0000, 0.0000, 0.0000) 9 O 3.190456 -0.008913 22.740297 ( 0.0000, 0.0000, 0.0000) 10 O 1.229470 1.539544 21.432670 ( 0.0000, 0.0000, 0.0000) 11 O 5.156581 1.538776 21.433591 ( 0.0000, 0.0000, 0.0000) 12 O -0.006464 0.030445 25.797813 ( 0.0000, 0.0000, 0.0000) 13 O 4.413729 1.519261 24.704368 ( 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 3.194985 3.094363 20.170588 ( 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 -0.002096 3.076944 23.431111 ( 0.0000, 0.0000, 0.0000) 23 O 3.193014 3.092383 22.564530 ( 0.0000, 0.0000, 0.0000) 24 O 1.237978 4.643382 21.420730 ( 0.0000, 0.0000, 0.0000) 25 O 5.147655 4.643993 21.421973 ( 0.0000, 0.0000, 0.0000) 26 O -0.145376 3.114133 25.965722 ( 0.0000, 0.0000, 0.0000) 27 O 4.410223 4.724119 24.683091 ( 0.0000, 0.0000, 0.0000) 28 O 1.982360 4.717081 24.703042 ( 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 3.194720 6.207211 20.166790 ( 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 0.019930 6.230963 23.306494 ( 0.0000, 0.0000, 0.0000) 38 O 3.194403 6.206689 22.659607 ( 0.0000, 0.0000, 0.0000) 39 O 1.252557 7.766197 21.392328 ( 0.0000, 0.0000, 0.0000) 40 O 5.133154 7.764005 21.398653 ( 0.0000, 0.0000, 0.0000) 41 O 0.001592 6.255266 25.748447 ( 0.0000, 0.0000, 0.0000) 42 O 4.413136 7.742609 24.629993 ( 0.0000, 0.0000, 0.0000) 43 O 1.986387 7.743174 24.636850 ( 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 -0.005773 -0.019015 21.421996 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193928 1.498688 21.453586 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201491 0.002662 24.951233 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005776 1.462465 24.658183 ( 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 -0.004820 3.099296 21.462420 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192182 4.679689 21.434154 ( 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 -0.006922 6.198649 21.442356 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190867 7.773434 21.465780 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199891 6.195751 25.030514 ( 0.0000, 0.0000, 0.0000) 68 O 3.209220 6.281313 26.702399 ( 0.0000, 0.0000, 0.0000) 69 O 3.216872 -0.101396 26.635622 ( 0.0000, 0.0000, 0.0000) 70 O 1.979356 1.529186 24.727047 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004244 7.735454 24.595411 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006189 4.766482 24.607972 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.196001 3.141016 24.494626 ( 0.0000, 0.0000, 1.1000) 74 O 0.737169 3.027269 27.093809 ( 0.0000, 0.0000, 0.0000) 75 H 0.183838 3.465015 27.782323 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:47:03 +0.75 +inf -662.976363 3 1 +0.1699 iter: 2 02:48:02 -0.27 -0.99 -649.083475 35 1 +0.0926 iter: 3 02:49:01 -0.54 -1.00 -687.096025 37 1 +0.5203 iter: 4 02:50:00 -0.67 -1.00 -589.305760 31 1 +0.2551 iter: 5 02:51:00 -0.79 -1.10 -565.644769 36 1 +0.2283 iter: 6 02:52:00 -0.92 -1.19 -596.072146 33 1 +0.7593 iter: 7 02:53:00 -1.08 -1.15 -592.879965 3 1 +0.0568 iter: 8 02:54:00 -1.44 -1.13 -544.561045 35 1 +0.1147 iter: 9 02:55:00 -1.51 -1.31 -539.567306 4 1 +0.0997 iter: 10 02:56:00 -1.68 -1.35 -534.697414 4 1 +0.1077 iter: 11 02:57:01 -1.28 -1.42 -534.945267 4 1 +0.0858 iter: 12 02:58:01 -1.70 -1.45 -535.009899 3 1 +0.1103 iter: 13 02:59:01 -1.96 -1.42 -529.570821 3 1 +0.0510 iter: 14 03:00:01 -2.94 -1.53 -529.016125 3 1 +0.0791 iter: 15 03:01:01 -3.21 -1.55 -528.941698 3 1 +0.0993 iter: 16 03:02:01 -2.11 -1.55 -532.074859 34 1 +0.1396 iter: 17 03:03:00 -2.44 -1.58 -528.388729 3 1 +0.0965 iter: 18 03:04:00 -2.44 -1.72 -528.325777 4 1 +0.1344 iter: 19 03:05:00 -2.30 -1.80 -528.443153 4 1 +0.1394 iter: 20 03:05:59 -2.52 -1.95 -528.514070 2 1 +0.1932 iter: 21 03:06:59 -2.87 -2.01 -529.293189 3 1 +0.1545 iter: 22 03:07:59 -2.96 -1.91 -528.344349 3 1 +0.2007 iter: 23 03:08:58 -2.88 -2.17 -528.304083 3 1 +0.2444 iter: 24 03:09:58 -2.97 -2.26 -528.296404 3 1 +0.2878 iter: 25 03:10:58 -3.10 -2.33 -528.320557 3 1 +0.2275 iter: 26 03:11:57 -3.45 -2.37 -528.450592 4 1 +0.2802 iter: 27 03:12:57 -3.45 -2.25 -528.203146 3 1 +0.3771 iter: 28 03:13:56 -3.13 -2.50 -528.253786 3 1 +0.5127 iter: 29 03:14:56 -3.83 -2.47 -528.188043 3 1 +0.4030 iter: 30 03:15:55 -3.71 -2.53 -528.183640 3 1 +0.6318 iter: 31 03:16:55 -3.45 -2.61 -528.138539 3 1 +0.4778 iter: 32 03:17:54 -3.53 -2.76 -528.114610 3 1 -0.1301 iter: 33 03:18:54 -3.81 -2.88 -528.115348 3 1 +0.0053 iter: 34 03:19:54 -4.57 -2.86 -528.110709 2 1 -0.0285 iter: 35 03:20:53 -4.33 -2.96 -528.104594 3 1 +0.0068 iter: 36 03:21:53 -4.34 -3.05 -528.102299 3 1 -0.0660 iter: 37 03:22:52 -4.39 -3.15 -528.107294 3 1 -0.1000 iter: 38 03:23:52 -4.53 -3.09 -528.103253 2 1 +0.0853 iter: 39 03:24:52 -5.21 -3.19 -528.102329 2 1 +0.0515 iter: 40 03:25:51 -5.22 -3.22 -528.104830 2 1 +0.1289 iter: 41 03:26:51 -4.74 -3.14 -528.100831 2 1 -0.0052 iter: 42 03:27:51 -4.64 -3.40 -528.100035 2 1 +0.0944 iter: 43 03:28:50 -4.91 -3.50 -528.102330 3 1 -0.1096 iter: 44 03:29:50 -5.19 -3.56 -528.101902 3 1 +0.0404 iter: 45 03:30:50 -5.03 -3.42 -528.106746 2 1 -0.2165 iter: 46 03:31:49 -5.50 -3.62 -528.107268 2 1 -0.1024 iter: 47 03:32:49 -5.07 -3.68 -528.114640 2 1 -0.4405 iter: 48 03:33:49 -5.13 -3.66 -528.121540 2 1 -0.3869 iter: 49 03:34:48 -5.24 -3.66 -528.122000 2 1 -0.6368 iter: 50 03:35:48 -4.97 -3.65 -528.136761 2 1 -0.6151 iter: 51 03:36:48 -5.27 -3.49 -528.139465 2 1 -0.8237 iter: 52 03:37:48 -4.84 -3.51 -528.157146 2 1 -0.7070 iter: 53 03:38:48 -4.75 -3.53 -528.172692 3 1 -0.8933 iter: 54 03:39:47 -5.24 -3.48 -528.168595 2 1 -0.6724 iter: 55 03:40:47 -4.67 -3.49 -528.189280 3 1 -0.8536 iter: 56 03:41:47 -4.85 -3.31 -528.171074 3 1 -0.5902 iter: 57 03:42:46 -4.42 -3.21 -528.205886 3 1 -0.8927 iter: 58 03:43:46 -4.51 -3.40 -528.230269 3 1 -0.8582 iter: 59 03:44:46 -4.32 -3.05 -528.238811 3 1 -0.9205 iter: 60 03:45:45 -4.02 -3.30 -528.243267 3 1 -0.9503 iter: 61 03:46:45 -4.37 -3.17 -528.244260 3 1 -0.9428 iter: 62 03:47:45 -4.34 -2.98 -528.257471 3 1 -0.9802 iter: 63 03:48:44 -4.08 -3.30 -528.276672 3 1 -0.9714 iter: 64 03:49:44 -4.07 -3.09 -528.278897 3 1 -0.9455 iter: 65 03:50:44 -4.09 -3.03 -528.276747 3 1 -0.9099 iter: 66 03:51:44 -4.64 -3.20 -528.278251 3 1 -0.9734 iter: 67 03:52:43 -4.25 -3.05 -528.282076 3 1 -0.7646 iter: 68 03:53:43 -4.29 -3.17 -528.274594 3 1 -1.0962 iter: 69 03:54:43 -4.42 -3.17 -528.281727 3 1 -1.0102 iter: 70 03:55:43 -4.45 -3.15 -528.270496 2 1 -1.1568 iter: 71 03:56:42 -4.65 -3.17 -528.272185 2 1 -1.1988 iter: 72 03:57:42 -4.73 -3.17 -528.270810 2 1 -1.0685 iter: 73 03:58:42 -4.88 -3.16 -528.278090 2 1 -1.2009 iter: 74 03:59:41 -4.98 -3.15 -528.280188 2 1 -1.1480 iter: 75 04:00:41 -4.81 -3.18 -528.275351 2 1 -1.3542 iter: 76 04:01:41 -4.87 -3.19 -528.281763 2 1 -1.4134 iter: 77 04:02:40 -4.63 -3.15 -528.290139 3 1 -1.5498 iter: 78 04:03:40 -4.78 -3.14 -528.276671 3 1 -1.4087 iter: 79 04:04:40 -4.00 -3.22 -528.256947 3 1 -0.8980 iter: 80 04:05:40 -4.87 -3.25 -528.258639 2 1 -0.9605 iter: 81 04:06:39 -5.07 -3.31 -528.258181 2 1 -0.9013 iter: 82 04:07:39 -4.69 -3.34 -528.262000 3 1 -1.1185 iter: 83 04:08:39 -4.60 -3.37 -528.259282 3 1 -0.7877 iter: 84 04:09:39 -4.84 -3.54 -528.261672 2 1 -0.8693 iter: 85 04:10:38 -4.97 -3.73 -528.261549 3 1 -0.6672 iter: 86 04:11:38 -5.15 -3.56 -528.264271 2 1 -0.6275 iter: 87 04:12:38 -4.76 -3.74 -528.255627 2 1 -0.6866 iter: 88 04:13:37 -4.58 -3.74 -528.255562 2 1 -0.6265 iter: 89 04:14:37 -5.17 -3.67 -528.257312 2 1 -0.5707 iter: 90 04:15:37 -4.69 -3.82 -528.256095 2 1 -0.5642 iter: 91 04:16:37 -4.92 -3.81 -528.259765 2 1 -0.4152 iter: 92 04:17:36 -4.50 -3.81 -528.258486 2 1 -0.6266 iter: 93 04:18:36 -4.92 -3.75 -528.261880 2 1 -0.4498 iter: 94 04:19:36 -4.74 -3.81 -528.259548 2 1 -0.8251 iter: 95 04:20:36 -4.98 -3.72 -528.265130 2 1 -0.7125 iter: 96 04:21:35 -5.24 -3.63 -528.264714 2 1 -0.7788 iter: 97 04:22:35 -4.96 -3.89 -528.267930 2 1 -0.4474 iter: 98 04:23:35 -4.80 -3.79 -528.271022 2 1 -0.7207 iter: 99 04:24:34 -5.09 -3.82 -528.276840 2 1 -0.5494 iter: 100 04:25:34 -4.59 -3.66 -528.271780 2 1 -1.0148 iter: 101 04:26:33 -4.71 -3.68 -528.281731 2 1 -0.8079 iter: 102 04:27:33 -4.41 -3.65 -528.279291 3 1 -1.2761 iter: 103 04:28:33 -4.65 -3.25 -528.283236 3 1 -1.1895 iter: 104 04:29:33 -4.87 -3.60 -528.278668 2 1 -1.4201 iter: 105 04:30:32 -4.64 -3.55 -528.291272 3 1 -1.2480 iter: 106 04:31:32 -4.96 -3.60 -528.295828 2 1 -1.3675 iter: 107 04:32:32 -4.23 -3.44 -528.293190 2 1 -0.7134 iter: 108 04:33:32 -4.43 -3.39 -528.302556 2 1 -1.0473 iter: 109 04:34:31 -4.61 -3.47 -528.323908 3 1 -0.7801 iter: 110 04:35:31 -4.52 -2.98 -528.313848 3 1 -0.7618 iter: 111 04:36:31 -5.04 -3.40 -528.316037 2 1 -0.8208 iter: 112 04:37:31 -4.52 -3.42 -528.316823 3 1 -0.6699 iter: 113 04:38:31 -4.48 -3.37 -528.324785 2 1 -0.7338 iter: 114 04:39:30 -4.50 -3.37 -528.356068 3 1 -0.7581 iter: 115 04:40:30 -4.75 -2.95 -528.353304 2 1 -0.8381 iter: 116 04:41:30 -4.73 -3.07 -528.336123 2 1 -0.9033 iter: 117 04:42:30 -4.41 -3.32 -528.335824 3 1 -1.0263 iter: 118 04:43:30 -4.54 -3.21 -528.345284 3 1 -1.0115 iter: 119 04:44:30 -4.63 -3.04 -528.333403 3 1 -1.1367 iter: 120 04:45:29 -4.99 -3.39 -528.332484 2 1 -1.1566 iter: 121 04:46:29 -4.80 -3.42 -528.333096 2 1 -1.2518 iter: 122 04:47:29 -4.59 -3.51 -528.334717 2 1 -1.3470 iter: 123 04:48:29 -5.22 -3.37 -528.334629 3 1 -1.2928 iter: 124 04:49:29 -5.18 -3.49 -528.333411 3 1 -1.3322 iter: 125 04:50:29 -5.18 -3.60 -528.332682 2 1 -1.3412 iter: 126 04:51:29 -5.50 -3.65 -528.332739 2 1 -1.3693 iter: 127 04:52:29 -5.65 -3.63 -528.335575 3 1 -1.3235 iter: 128 04:53:29 -5.47 -3.40 -528.332635 3 1 -1.3932 iter: 129 04:54:28 -5.62 -3.71 -528.332864 2 1 -1.4093 iter: 130 04:55:28 -5.91 -3.70 -528.333149 2 1 -1.4233 iter: 131 04:56:28 -5.94 -3.70 -528.334368 2 1 -1.4143 iter: 132 04:57:28 -5.80 -3.56 -528.333663 2 1 -1.4442 iter: 133 04:58:27 -5.57 -3.76 -528.334334 2 1 -1.4624 iter: 134 04:59:27 -5.25 -3.78 -528.335459 2 1 -1.4908 iter: 135 05:00:27 -5.22 -3.77 -528.334462 2 1 -1.4388 iter: 136 05:01:27 -5.33 -3.72 -528.333738 2 1 -1.4375 iter: 137 05:02:26 -5.94 -3.86 -528.334084 2 1 -1.4528 iter: 138 05:03:26 -5.89 -3.89 -528.334203 2 1 -1.4656 iter: 139 05:04:26 -5.96 -3.88 -528.333990 2 1 -1.4413 iter: 140 05:05:26 -5.56 -3.80 -528.332722 2 1 -1.4304 iter: 141 05:06:25 -5.72 -3.90 -528.333668 2 1 -1.4543 iter: 142 05:07:25 -6.42 -3.90 -528.333345 2 1 -1.4473 iter: 143 05:08:25 -5.69 -3.90 -528.333571 2 1 -1.4346 iter: 144 05:09:25 -5.80 -3.69 -528.333574 2 1 -1.4468 iter: 145 05:10:25 -5.77 -3.72 -528.333302 2 1 -1.4698 iter: 146 05:11:25 -5.79 -3.75 -528.332416 2 1 -1.4578 iter: 147 05:12:24 -5.33 -3.70 -528.332885 2 1 -1.4947 iter: 148 05:13:24 -4.75 -3.62 -528.337029 3 1 -1.5522 iter: 149 05:14:24 -5.36 -3.38 -528.335564 2 1 -1.5286 iter: 150 05:15:24 -5.92 -3.47 -528.335673 2 1 -1.5243 iter: 151 05:16:24 -5.47 -3.41 -528.333018 2 1 -1.5432 iter: 152 05:17:23 -5.42 -3.59 -528.333687 2 1 -1.5076 iter: 153 05:18:23 -5.86 -3.61 -528.333151 2 1 -1.5150 iter: 154 05:19:22 -5.52 -3.65 -528.334520 2 1 -1.4842 iter: 155 05:20:22 -5.82 -3.68 -528.334322 2 1 -1.5040 iter: 156 05:21:22 -5.52 -3.54 -528.335276 2 1 -1.4616 iter: 157 05:22:22 -5.63 -3.79 -528.335458 2 1 -1.4604 iter: 158 05:23:21 -5.05 -3.85 -528.339660 2 1 -1.4186 iter: 159 05:24:21 -4.58 -3.71 -528.331743 3 1 -1.5194 iter: 160 05:25:21 -5.25 -3.73 -528.331788 2 1 -1.5319 iter: 161 05:26:21 -5.25 -3.67 -528.330851 2 1 -1.5670 iter: 162 05:27:20 -5.64 -3.66 -528.331434 2 1 -1.5255 iter: 163 05:28:20 -5.26 -3.68 -528.330857 2 1 -1.6184 iter: 164 05:29:20 -4.86 -3.37 -528.334948 2 1 -1.4543 iter: 165 05:30:20 -4.77 -3.44 -528.331412 3 1 -1.5986 iter: 166 05:31:20 -5.23 -3.60 -528.332182 2 1 -1.5917 iter: 167 05:32:19 -5.03 -3.63 -528.339307 3 1 -1.6195 iter: 168 05:33:19 -5.14 -3.26 -528.334696 2 1 -1.6360 iter: 169 05:34:19 -5.20 -3.54 -528.331931 2 1 -1.6486 iter: 170 05:35:19 -5.51 -3.64 -528.331319 2 1 -1.6300 iter: 171 05:36:18 -5.46 -3.72 -528.332340 2 1 -1.6091 iter: 172 05:37:18 -5.88 -3.79 -528.331795 2 1 -1.6132 iter: 173 05:38:18 -5.70 -3.86 -528.331972 2 1 -1.5967 iter: 174 05:39:17 -5.65 -3.76 -528.331928 2 1 -1.5644 iter: 175 05:40:17 -5.69 -3.75 -528.331943 2 1 -1.5975 iter: 176 05:41:16 -5.77 -3.91 -528.333411 2 1 -1.5313 iter: 177 05:42:16 -5.62 -3.93 -528.333094 2 1 -1.5874 iter: 178 05:43:15 -5.39 -3.92 -528.335489 2 1 -1.4728 iter: 179 05:44:15 -5.47 -3.88 -528.337414 2 1 -1.4323 iter: 180 05:45:15 -5.44 -3.79 -528.333101 2 1 -1.5228 iter: 181 05:46:14 -4.70 -3.97 -528.329343 3 1 -1.7325 iter: 182 05:47:14 -5.37 -3.55 -528.330586 2 1 -1.6691 iter: 183 05:48:14 -5.87 -3.58 -528.329707 2 1 -1.6920 iter: 184 05:49:14 -5.94 -3.68 -528.329808 2 1 -1.6493 iter: 185 05:50:14 -5.68 -3.59 -528.329270 2 1 -1.6579 iter: 186 05:51:14 -5.83 -3.84 -528.330443 2 1 -1.6009 iter: 187 05:52:13 -5.67 -3.79 -528.330531 3 1 -1.6488 iter: 188 05:53:13 -5.42 -3.58 -528.331809 2 1 -1.5259 iter: 189 05:54:13 -5.48 -4.02 -528.334303 2 1 -1.4683 iter: 190 05:55:13 -4.78 -4.01 -528.327098 3 1 -1.7363 iter: 191 05:56:13 -5.38 -3.64 -528.326592 2 1 -1.7712 iter: 192 05:57:12 -5.80 -3.62 -528.327500 2 1 -1.6913 iter: 193 05:58:12 -5.59 -3.68 -528.328246 2 1 -1.6346 iter: 194 05:59:12 -5.17 -3.77 -528.327781 2 1 -1.8409 iter: 195 06:00:13 -4.78 -3.30 -528.330835 2 1 -1.4937 iter: 196 06:01:12 -5.15 -3.59 -528.328664 2 1 -1.6347 iter: 197 06:02:12 -5.35 -3.92 -528.329125 2 1 -1.6469 iter: 198 06:03:12 -4.74 -3.93 -528.330702 3 1 -1.5378 iter: 199 06:04:11 -5.23 -3.45 -528.330054 3 1 -1.4902 iter: 200 06:05:11 -5.80 -3.69 -528.330039 3 1 -1.5038 iter: 201 06:06:11 -5.65 -3.59 -528.329043 3 1 -1.4754 iter: 202 06:07:10 -5.81 -3.66 -528.328678 2 1 -1.4733 iter: 203 06:08:10 -5.88 -3.89 -528.330115 2 1 -1.4175 iter: 204 06:09:09 -4.87 -3.91 -528.323821 2 1 -1.7571 iter: 205 06:10:09 -5.39 -3.69 -528.325486 3 1 -1.6335 iter: 206 06:11:09 -5.40 -3.67 -528.324701 3 1 -1.7687 iter: 207 06:12:08 -5.39 -3.64 -528.327546 2 1 -1.7090 iter: 208 06:13:08 -5.64 -3.46 -528.324495 2 1 -1.7604 iter: 209 06:14:08 -5.38 -3.78 -528.325619 2 1 -1.6895 iter: 210 06:15:07 -5.75 -3.75 -528.325064 2 1 -1.7415 iter: 211 06:16:07 -5.35 -3.86 -528.327977 2 1 -1.7688 iter: 212 06:17:06 -5.90 -3.57 -528.328092 2 1 -1.7167 iter: 213 06:18:06 -5.51 -3.74 -528.329052 2 1 -1.7879 iter: 214 06:19:06 -5.47 -3.61 -528.330798 3 1 -1.6685 iter: 215 06:20:05 -4.96 -3.72 -528.331535 2 1 -1.9265 iter: 216 06:21:05 -4.98 -3.60 -528.333815 3 1 -1.7091 iter: 217 06:22:04 -5.18 -3.53 -528.341197 2 1 -1.7774 iter: 218 06:23:04 -4.53 -3.38 -528.335729 3 1 -1.4886 iter: 219 06:24:03 -5.00 -3.60 -528.337804 3 1 -1.4264 iter: 220 06:25:03 -5.23 -3.77 -528.334410 2 1 -1.5233 iter: 221 06:26:03 -5.00 -3.52 -528.342556 2 1 -1.3529 iter: 222 06:27:02 -5.05 -3.65 -528.334435 2 1 -1.5023 iter: 223 06:28:02 -4.67 -3.83 -528.327623 3 1 -1.7251 iter: 224 06:29:02 -4.89 -3.72 -528.325487 2 1 -1.7706 iter: 225 06:30:01 -5.40 -3.79 -528.328407 3 1 -1.6412 iter: 226 06:31:01 -5.20 -3.81 -528.327913 3 1 -1.7810 iter: 227 06:32:00 -5.46 -3.42 -528.326416 3 1 -1.7151 iter: 228 06:32:59 -5.84 -4.01 -528.326825 2 1 -1.7466 iter: 229 06:33:59 -5.74 -3.66 -528.327918 2 1 -1.7158 iter: 230 06:34:58 -4.95 -3.70 -528.324322 2 1 -1.8207 iter: 231 06:35:58 -4.68 -3.58 -528.321722 2 1 -1.8551 iter: 232 06:36:57 -5.42 -3.55 -528.322899 2 1 -1.8106 iter: 233 06:37:57 -5.32 -3.64 -528.327462 3 1 -1.7867 iter: 234 06:38:56 -5.26 -3.20 -528.321709 3 1 -1.7941 iter: 235 06:39:56 -5.37 -3.83 -528.322813 2 1 -1.7613 iter: 236 06:40:56 -5.03 -3.69 -528.320198 2 1 -1.7821 iter: 237 06:41:55 -4.90 -3.82 -528.325376 3 1 -1.7225 iter: 238 06:42:55 -4.90 -3.40 -528.321409 3 1 -1.7220 iter: 239 06:43:55 -5.12 -3.78 -528.324051 2 1 -1.6356 iter: 240 06:44:55 -5.78 -3.55 -528.321775 2 1 -1.6949 iter: 241 06:45:54 -5.58 -3.97 -528.324697 2 1 -1.5869 iter: 242 06:46:54 -4.45 -4.06 -528.316609 2 1 -2.1540 iter: 243 06:47:53 -4.67 -3.52 -528.319451 3 1 -1.8508 iter: 244 06:48:53 -5.13 -3.69 -528.320587 2 1 -1.8608 iter: 245 06:49:53 -5.55 -3.81 -528.321339 2 1 -1.7980 iter: 246 06:50:53 -5.46 -3.82 -528.322846 2 1 -1.7394 iter: 247 06:51:52 -5.51 -3.98 -528.320210 2 1 -1.8159 iter: 248 06:52:52 -4.91 -3.99 -528.317702 2 1 -1.9688 iter: 249 06:53:52 -5.41 -3.59 -528.319514 2 1 -1.9358 iter: 250 06:54:52 -5.76 -3.61 -528.318689 2 1 -1.9845 iter: 251 06:55:51 -5.17 -3.59 -528.329970 3 1 -1.9856 iter: 252 06:56:51 -5.19 -3.05 -528.318087 3 1 -2.0022 iter: 253 06:57:50 -5.20 -3.70 -528.318958 2 1 -2.0031 iter: 254 06:58:50 -5.34 -3.59 -528.316104 2 1 -1.9438 iter: 255 06:59:49 -5.53 -3.80 -528.317777 3 1 -1.9035 iter: 256 07:00:49 -5.39 -3.69 -528.315922 3 1 -1.9753 iter: 257 07:01:49 -5.63 -3.60 -528.315801 2 1 -1.9905 iter: 258 07:02:48 -5.40 -3.70 -528.315762 2 1 -1.8783 iter: 259 07:03:48 -5.28 -3.68 -528.316326 3 1 -1.8771 iter: 260 07:04:48 -5.11 -3.93 -528.315855 2 1 -1.7944 iter: 261 07:05:47 -5.27 -3.73 -528.318673 2 1 -1.7236 iter: 262 07:06:47 -4.69 -3.96 -528.311348 2 1 -1.8652 iter: 263 07:07:47 -4.69 -3.70 -528.310604 2 1 -1.8455 iter: 264 07:08:46 -5.41 -3.60 -528.312447 2 1 -1.7632 iter: 265 07:09:46 -5.44 -3.64 -528.316569 3 1 -1.7351 iter: 266 07:10:46 -5.38 -3.34 -528.315212 2 1 -1.6567 iter: 267 07:11:46 -5.41 -3.76 -528.316076 2 1 -1.6264 iter: 268 07:12:45 -4.84 -3.78 -528.324121 2 1 -1.3255 iter: 269 07:13:45 -4.36 -3.59 -528.312734 3 1 -1.9141 iter: 270 07:14:45 -4.89 -3.31 -528.310589 2 1 -1.9356 iter: 271 07:15:44 -5.56 -3.65 -528.311818 2 1 -1.8699 iter: 272 07:16:44 -5.10 -3.72 -528.315220 2 1 -1.7149 iter: 273 07:17:44 -5.40 -3.87 -528.314461 2 1 -1.8232 iter: 274 07:18:43 -5.28 -3.70 -528.312934 2 1 -1.9288 iter: 275 07:19:43 -5.40 -3.54 -528.313404 2 1 -1.8068 iter: 276 07:20:43 -5.24 -3.67 -528.310545 2 1 -1.9712 iter: 277 07:21:42 -5.30 -3.65 -528.308642 2 1 -1.9418 iter: 278 07:22:42 -5.36 -3.78 -528.306926 2 1 -1.9226 iter: 279 07:23:42 -4.84 -3.84 -528.313059 2 1 -1.8775 iter: 280 07:24:41 -4.70 -3.54 -528.309818 3 1 -1.8240 iter: 281 07:25:41 -4.80 -3.45 -528.312888 2 1 -1.7809 iter: 282 07:26:41 -5.25 -3.95 -528.315768 2 1 -1.6851 iter: 283 07:27:41 -4.82 -3.83 -528.312124 3 1 -2.0018 iter: 284 07:28:40 -5.08 -3.79 -528.314322 2 1 -1.9108 iter: 285 07:29:40 -5.33 -3.89 -528.313814 2 1 -2.0649 iter: 286 07:30:40 -5.04 -3.55 -528.317636 2 1 -1.8751 iter: 287 07:31:40 -5.28 -3.56 -528.318279 2 1 -1.9786 iter: 288 07:32:39 -5.03 -3.61 -528.330355 3 1 -1.8364 iter: 289 07:33:39 -5.10 -3.18 -528.321778 3 1 -1.9440 iter: 290 07:34:39 -5.03 -3.73 -528.331798 2 1 -1.8902 iter: 291 07:35:39 -4.68 -3.41 -528.317581 2 1 -2.0527 iter: 292 07:36:39 -4.78 -3.88 -528.318107 2 1 -2.1535 iter: 293 07:37:39 -5.19 -3.71 -528.319631 3 1 -2.0864 iter: 294 07:38:38 -5.22 -3.90 -528.319755 2 1 -2.2434 iter: 295 07:39:38 -4.69 -3.93 -528.324282 3 1 -2.0099 iter: 296 07:40:38 -5.18 -3.56 -528.326222 2 1 -2.1349 iter: 297 07:41:38 -5.03 -3.55 -528.327633 2 1 -1.9102 iter: 298 07:42:38 -4.99 -3.60 -528.339682 3 1 -1.9744 iter: 299 07:43:38 -4.94 -3.10 -528.331694 3 1 -1.9121 iter: 300 07:44:37 -4.91 -3.54 -528.342698 2 1 -1.9477 iter: 301 07:45:37 -4.74 -3.37 -528.332712 3 1 -1.8376 iter: 302 07:46:37 -4.93 -3.26 -528.333709 2 1 -1.7357 iter: 303 07:47:38 -4.96 -3.50 -528.336200 2 1 -1.6877 iter: 304 07:48:37 -5.06 -3.33 -528.337968 2 1 -1.5915 iter: 305 07:49:37 -5.18 -3.45 -528.341284 3 1 -1.6128 iter: 306 07:50:37 -4.74 -3.29 -528.351357 3 1 -1.4465 iter: 307 07:51:37 -4.61 -3.15 -528.345719 3 1 -1.6628 iter: 308 07:52:36 -4.49 -3.11 -528.356618 2 1 -1.4904 iter: 309 07:53:36 -4.49 -3.23 -528.391785 3 1 -1.4498 iter: 310 07:54:36 -4.28 -2.80 -528.345360 3 1 -1.3939 iter: 311 07:55:35 -4.06 -3.39 -528.343195 3 1 -1.3908 iter: 312 07:56:35 -4.66 -3.41 -528.343992 2 1 -1.3298 iter: 313 07:57:35 -4.75 -3.47 -528.350584 3 1 -1.2116 iter: 314 07:58:35 -5.25 -3.23 -528.346298 3 1 -1.2327 iter: 315 07:59:34 -5.37 -3.54 -528.351902 2 1 -1.1474 iter: 316 08:00:34 -5.17 -3.47 -528.341863 2 1 -1.3212 iter: 317 08:01:34 -5.10 -3.60 -528.343672 3 1 -1.3231 iter: 318 08:02:34 -5.29 -3.34 -528.342273 3 1 -1.2963 iter: 319 08:03:34 -5.49 -3.46 -528.341217 2 1 -1.2615 iter: 320 08:04:33 -5.67 -3.67 -528.342203 2 1 -1.2279 iter: 321 08:05:33 -5.80 -3.65 -528.343206 2 1 -1.1863 iter: 322 08:06:33 -6.02 -3.76 -528.343963 2 1 -1.1822 iter: 323 08:07:32 -5.45 -3.66 -528.344601 2 1 -1.1411 iter: 324 08:08:32 -5.15 -3.52 -528.343465 2 1 -1.1183 iter: 325 08:09:32 -5.54 -3.68 -528.343099 2 1 -1.1117 iter: 326 08:10:31 -5.67 -3.81 -528.342890 2 1 -1.1012 iter: 327 08:11:31 -5.74 -3.88 -528.343110 2 1 -1.0950 iter: 328 08:12:31 -6.41 -3.83 -528.342840 2 1 -1.0971 iter: 329 08:13:31 -6.48 -3.94 -528.342775 2 1 -1.0964 iter: 330 08:14:31 -6.15 -4.00 -528.342559 2 1 -1.0992 Converged after 330 iterations. Dipole moment: (-54.621004, -37.864119, -0.068397) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.096001) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008986) 1 O ( 0.000000, 0.000000, -0.007756) 2 O ( 0.000000, 0.000000, 0.015272) 3 O ( 0.000000, 0.000000, 0.015428) 4 O ( 0.000000, 0.000000, 0.028486) 5 O ( 0.000000, 0.000000, 0.001404) 6 O ( 0.000000, 0.000000, -0.000060) 7 O ( 0.000000, 0.000000, -0.000025) 8 O ( 0.000000, 0.000000, -0.006947) 9 O ( 0.000000, 0.000000, 0.015683) 10 O ( 0.000000, 0.000000, 0.004971) 11 O ( 0.000000, 0.000000, 0.004210) 12 O ( 0.000000, 0.000000, -0.193547) 13 O ( 0.000000, 0.000000, -0.045638) 14 O ( 0.000000, 0.000000, 0.006837) 15 O ( 0.000000, 0.000000, -0.000405) 16 O ( 0.000000, 0.000000, 0.007326) 17 O ( 0.000000, 0.000000, 0.007580) 18 O ( 0.000000, 0.000000, 0.008465) 19 O ( 0.000000, 0.000000, -0.007657) 20 O ( 0.000000, 0.000000, 0.000004) 21 O ( 0.000000, 0.000000, -0.000056) 22 O ( 0.000000, 0.000000, 0.023103) 23 O ( 0.000000, 0.000000, -0.025791) 24 O ( 0.000000, 0.000000, 0.002164) 25 O ( 0.000000, 0.000000, 0.001568) 26 O ( 0.000000, 0.000000, -0.010118) 27 O ( 0.000000, 0.000000, -0.034856) 28 O ( 0.000000, 0.000000, -0.037030) 29 O ( 0.000000, 0.000000, -0.001012) 30 O ( 0.000000, 0.000000, -0.005262) 31 O ( 0.000000, 0.000000, 0.000903) 32 O ( 0.000000, 0.000000, 0.000824) 33 O ( 0.000000, 0.000000, 0.013790) 34 O ( 0.000000, 0.000000, -0.000915) 35 O ( 0.000000, 0.000000, -0.001845) 36 O ( 0.000000, 0.000000, -0.001713) 37 O ( 0.000000, 0.000000, 0.042182) 38 O ( 0.000000, 0.000000, 0.017171) 39 O ( 0.000000, 0.000000, 0.001559) 40 O ( 0.000000, 0.000000, 0.000730) 41 O ( 0.000000, 0.000000, 0.037182) 42 O ( 0.000000, 0.000000, 0.004507) 43 O ( 0.000000, 0.000000, 0.004020) 44 O ( 0.000000, 0.000000, 0.024685) 45 O ( 0.000000, 0.000000, -0.151826) 46 O ( 0.000000, 0.000000, 0.027503) 47 Ru ( 0.000000, 0.000000, 0.096025) 48 Ru ( 0.000000, 0.000000, -0.628328) 49 Ru ( 0.000000, 0.000000, -0.023781) 50 Ru ( 0.000000, 0.000000, -0.058802) 51 Ru ( 0.000000, 0.000000, -0.005864) 52 Ru ( 0.000000, 0.000000, 0.296931) 53 Ru ( 0.000000, 0.000000, 0.048706) 54 Ru ( 0.000000, 0.000000, -0.587873) 55 Ru ( 0.000000, 0.000000, 0.391689) 56 Ru ( 0.000000, 0.000000, -0.556546) 57 Ru ( 0.000000, 0.000000, 0.073806) 58 Ru ( 0.000000, 0.000000, -0.037659) 59 Ru ( 0.000000, 0.000000, 0.127189) 60 Ru ( 0.000000, 0.000000, 0.104884) 61 Ru ( 0.000000, 0.000000, -0.138231) 62 Ru ( 0.000000, 0.000000, 0.762728) 63 Ru ( 0.000000, 0.000000, 0.018648) 64 Ru ( 0.000000, 0.000000, -0.000835) 65 Ru ( 0.000000, 0.000000, -0.013372) 66 Ru ( 0.000000, 0.000000, 0.166057) 67 Ru ( 0.000000, 0.000000, 0.019077) 68 O ( 0.000000, 0.000000, 0.027268) 69 O ( 0.000000, 0.000000, 0.027864) 70 O ( 0.000000, 0.000000, -0.046477) 71 Ni ( 0.000000, 0.000000, 0.317238) 72 Ni ( 0.000000, 0.000000, 0.041106) 73 Ni ( 0.000000, 0.000000, -1.208481) 74 O ( 0.000000, 0.000000, -0.006057) 75 H ( 0.000000, 0.000000, -0.000083) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.347668 Potential: -550.019577 External: +0.000000 XC: -395.650859 Entropy (-ST): -0.369015 Local: +25.164716 -------------------------- Free energy: -528.527067 Extrapolated: -528.342559 Dipole-layer corrected work functions: 5.660510, 5.868021 eV Spin contamination: 3.320100 electrons Fermi level: -5.76427 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.81418 0.24357 -5.91979 0.31911 0 344 -5.79279 0.21296 -5.90252 0.31359 0 345 -5.75256 0.14724 -5.79538 0.21691 0 346 -5.71831 0.09505 -5.74410 0.13351 1 343 -5.82179 0.25320 -5.89781 0.31176 1 344 -5.78754 0.20477 -5.83371 0.26680 1 345 -5.72190 0.10000 -5.75685 0.15434 1 346 -5.69468 0.06637 -5.72680 0.10699 No gap Forces in eV/Ang: 0 O -0.00366 0.05513 -0.37219 1 O -0.00088 0.03036 0.51854 2 O -0.46172 -0.00924 -0.69074 3 O 0.45895 -0.00836 -0.68739 4 O 0.00306 -0.00142 0.03166 5 O -0.00389 0.01286 0.44736 6 O 0.01515 0.02489 -0.08997 7 O -0.02234 0.02218 -0.09751 8 O 0.00536 0.02232 0.06640 9 O 0.00698 -0.02006 -0.01265 10 O -0.02598 0.00585 0.00141 11 O 0.00917 0.00684 0.00188 12 O -0.00014 0.00499 -0.04682 13 O 0.00217 0.02472 -0.01126 14 O -0.00739 -0.01422 -0.33623 15 O 0.00123 0.00347 0.40032 16 O -0.43680 0.01180 -0.67963 17 O 0.43585 0.01255 -0.67814 18 O 0.00047 -0.00993 -0.02941 19 O -0.01147 -0.11011 0.47162 20 O -0.03381 -0.03545 -0.06003 21 O 0.03219 -0.04450 -0.06702 22 O 0.00168 -0.02394 0.03750 23 O 0.00994 -0.01731 0.03088 24 O -0.01211 0.00342 -0.01021 25 O 0.03305 -0.00013 -0.00699 26 O 0.00340 -0.06984 -0.06962 27 O 0.03410 -0.02527 -0.01403 28 O -0.03446 -0.00627 -0.01475 29 O -0.00373 -0.04340 -0.35079 30 O 0.00039 -0.00524 0.52503 31 O -0.57155 -0.00674 -0.70237 32 O 0.57573 -0.00723 -0.70178 33 O 0.00492 0.00382 -0.01383 34 O -0.01873 0.04336 0.55469 35 O 0.01476 -0.00444 -0.06684 36 O -0.01771 -0.00333 -0.07624 37 O 0.00157 -0.01536 0.05554 38 O -0.01923 0.02666 -0.07462 39 O 0.00789 0.00443 -0.00261 40 O -0.00062 0.00810 -0.00393 41 O -0.00090 0.02857 -0.00918 42 O 0.10299 -0.00622 -0.02408 43 O -0.07534 -0.00421 -0.01215 44 O -0.00050 -0.05455 1.37520 45 O -0.00104 -0.02449 1.46821 46 O -0.00111 0.08252 1.39389 47 Ru 0.00117 0.00762 1.70292 48 Ru 0.00041 -0.07223 -2.36044 49 Ru 0.00255 -0.04080 0.29074 50 Ru 0.01427 0.09426 -0.28789 51 Ru 0.01735 -0.01561 -0.01832 52 Ru -0.00212 0.04824 -0.01001 53 Ru -0.01255 0.00314 0.06792 54 Ru -0.01630 0.01755 0.00738 55 Ru -0.00180 0.02339 1.66698 56 Ru 0.00209 0.08985 -2.30205 57 Ru -0.00490 -0.05457 0.42998 58 Ru 0.02278 -0.01732 -0.28725 59 Ru 0.00699 -0.01649 -0.01457 60 Ru -0.00845 -0.01601 0.02490 61 Ru 0.00066 -0.02271 1.67513 62 Ru -0.00302 -0.03499 -2.50928 63 Ru -0.00164 0.04493 0.35497 64 Ru 0.01460 -0.08033 -0.35044 65 Ru 0.01553 0.02026 -0.01647 66 Ru -0.01554 -0.03747 0.02922 67 Ru -0.01299 -0.00145 0.08486 68 O 0.00365 0.00089 -0.06718 69 O 0.00245 0.00546 -0.05289 70 O -0.00687 0.01954 -0.00533 71 Ni -0.00096 -0.03488 0.00131 72 Ni 0.00628 0.04158 0.00832 73 Ni 0.00803 -0.00553 -0.02352 74 O -0.16751 0.14503 0.16771 75 H 0.16326 -0.06186 -0.12527 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O O Ni Ru ONi O O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu 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 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 3.196139 0.001759 20.152505 ( 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 0.011737 -0.044951 23.350797 ( 0.0000, 0.0000, 0.0000) 9 O 3.190556 -0.009200 22.740116 ( 0.0000, 0.0000, 0.0000) 10 O 1.229099 1.539628 21.432690 ( 0.0000, 0.0000, 0.0000) 11 O 5.156712 1.538874 21.433617 ( 0.0000, 0.0000, 0.0000) 12 O -0.006466 0.030516 25.797145 ( 0.0000, 0.0000, 0.0000) 13 O 4.413760 1.519614 24.704207 ( 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 3.194992 3.094222 20.170168 ( 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 -0.002072 3.076602 23.431647 ( 0.0000, 0.0000, 0.0000) 23 O 3.193156 3.092135 22.564972 ( 0.0000, 0.0000, 0.0000) 24 O 1.237806 4.643431 21.420584 ( 0.0000, 0.0000, 0.0000) 25 O 5.148127 4.643991 21.421873 ( 0.0000, 0.0000, 0.0000) 26 O -0.145328 3.113135 25.964727 ( 0.0000, 0.0000, 0.0000) 27 O 4.410710 4.723758 24.682891 ( 0.0000, 0.0000, 0.0000) 28 O 1.981868 4.716991 24.702831 ( 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 3.194790 6.207266 20.166592 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.019952 6.230744 23.307288 ( 0.0000, 0.0000, 0.0000) 38 O 3.194128 6.207070 22.658541 ( 0.0000, 0.0000, 0.0000) 39 O 1.252669 7.766260 21.392291 ( 0.0000, 0.0000, 0.0000) 40 O 5.133145 7.764120 21.398597 ( 0.0000, 0.0000, 0.0000) 41 O 0.001579 6.255674 25.748315 ( 0.0000, 0.0000, 0.0000) 42 O 4.414607 7.742520 24.629649 ( 0.0000, 0.0000, 0.0000) 43 O 1.985311 7.743113 24.636677 ( 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 -0.005525 -0.019239 21.421734 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193898 1.499377 21.453443 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201311 0.002707 24.952203 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005543 1.462716 24.658288 ( 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 -0.004720 3.099060 21.462212 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192061 4.679460 21.434509 ( 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 -0.006700 6.198939 21.442120 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190645 7.772898 21.466198 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199705 6.195731 25.031726 ( 0.0000, 0.0000, 0.0000) 68 O 3.209272 6.281326 26.701439 ( 0.0000, 0.0000, 0.0000) 69 O 3.216907 -0.101318 26.634866 ( 0.0000, 0.0000, 0.0000) 70 O 1.979258 1.529466 24.726971 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004230 7.734956 24.595430 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006279 4.767076 24.608091 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.196115 3.140937 24.494290 ( 0.0000, 0.0000, 1.1000) 74 O 0.734776 3.029341 27.096205 ( 0.0000, 0.0000, 0.0000) 75 H 0.186170 3.464131 27.780534 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:17:01 -3.62 +inf -528.607700 4 1 -1.0736 iter: 2 08:18:01 -3.01 -2.44 -530.505536 3 1 -1.1735 iter: 3 08:19:00 -3.09 -1.90 -528.382667 3 1 -1.1006 iter: 4 08:20:00 -4.13 -2.91 -528.349481 3 1 -1.1247 iter: 5 08:21:00 -4.69 -3.24 -528.342879 3 1 -1.1386 iter: 6 08:21:59 -5.01 -3.52 -528.340387 3 1 -1.1571 iter: 7 08:22:59 -5.33 -3.63 -528.341711 2 1 -1.1378 iter: 8 08:23:59 -5.26 -3.68 -528.342136 3 1 -1.1275 iter: 9 08:24:59 -5.61 -3.76 -528.342484 2 1 -1.1453 iter: 10 08:25:59 -5.22 -3.75 -528.343505 2 1 -1.1713 iter: 11 08:26:58 -5.03 -3.70 -528.344391 2 1 -1.1738 iter: 12 08:27:58 -5.42 -3.65 -528.345426 2 1 -1.1741 iter: 13 08:28:58 -5.99 -3.56 -528.346038 2 1 -1.1659 iter: 14 08:29:58 -5.89 -3.57 -528.344881 3 1 -1.1782 iter: 15 08:30:58 -5.14 -3.60 -528.350239 2 1 -1.1581 iter: 16 08:31:58 -5.37 -3.22 -528.343842 3 1 -1.1612 iter: 17 08:32:57 -5.79 -3.76 -528.343934 2 1 -1.1485 iter: 18 08:33:57 -5.73 -3.79 -528.343659 2 1 -1.1463 iter: 19 08:34:57 -5.82 -3.87 -528.343722 2 1 -1.1390 iter: 20 08:35:57 -5.92 -3.88 -528.343689 2 1 -1.1490 iter: 21 08:36:56 -6.10 -3.70 -528.343448 2 1 -1.1410 iter: 22 08:37:56 -6.41 -3.98 -528.343459 2 1 -1.1360 iter: 23 08:38:56 -6.24 -4.02 -528.343601 2 1 -1.1243 Converged after 23 iterations. Dipole moment: (-54.644164, -37.866543, -0.067396) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.135791) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007606) 1 O ( 0.000000, 0.000000, -0.007651) 2 O ( 0.000000, 0.000000, 0.014390) 3 O ( 0.000000, 0.000000, 0.014548) 4 O ( 0.000000, 0.000000, 0.028502) 5 O ( 0.000000, 0.000000, 0.001096) 6 O ( 0.000000, 0.000000, -0.000140) 7 O ( 0.000000, 0.000000, -0.000095) 8 O ( 0.000000, 0.000000, -0.006385) 9 O ( 0.000000, 0.000000, 0.015433) 10 O ( 0.000000, 0.000000, 0.004949) 11 O ( 0.000000, 0.000000, 0.004198) 12 O ( 0.000000, 0.000000, -0.191557) 13 O ( 0.000000, 0.000000, -0.045773) 14 O ( 0.000000, 0.000000, 0.007391) 15 O ( 0.000000, 0.000000, -0.001888) 16 O ( 0.000000, 0.000000, 0.009075) 17 O ( 0.000000, 0.000000, 0.009327) 18 O ( 0.000000, 0.000000, 0.008753) 19 O ( 0.000000, 0.000000, -0.007449) 20 O ( 0.000000, 0.000000, 0.000113) 21 O ( 0.000000, 0.000000, 0.000063) 22 O ( 0.000000, 0.000000, 0.022655) 23 O ( 0.000000, 0.000000, -0.025926) 24 O ( 0.000000, 0.000000, 0.002026) 25 O ( 0.000000, 0.000000, 0.001450) 26 O ( 0.000000, 0.000000, -0.010061) 27 O ( 0.000000, 0.000000, -0.035043) 28 O ( 0.000000, 0.000000, -0.037163) 29 O ( 0.000000, 0.000000, 0.000442) 30 O ( 0.000000, 0.000000, -0.005862) 31 O ( 0.000000, 0.000000, 0.000464) 32 O ( 0.000000, 0.000000, 0.000374) 33 O ( 0.000000, 0.000000, 0.013904) 34 O ( 0.000000, 0.000000, -0.000797) 35 O ( 0.000000, 0.000000, -0.001934) 36 O ( 0.000000, 0.000000, -0.001800) 37 O ( 0.000000, 0.000000, 0.041793) 38 O ( 0.000000, 0.000000, 0.017853) 39 O ( 0.000000, 0.000000, 0.001635) 40 O ( 0.000000, 0.000000, 0.000774) 41 O ( 0.000000, 0.000000, 0.035816) 42 O ( 0.000000, 0.000000, 0.004424) 43 O ( 0.000000, 0.000000, 0.003953) 44 O ( 0.000000, 0.000000, 0.026691) 45 O ( 0.000000, 0.000000, -0.154876) 46 O ( 0.000000, 0.000000, 0.021253) 47 Ru ( 0.000000, 0.000000, 0.048865) 48 Ru ( 0.000000, 0.000000, -0.612516) 49 Ru ( 0.000000, 0.000000, -0.021919) 50 Ru ( 0.000000, 0.000000, -0.055456) 51 Ru ( 0.000000, 0.000000, -0.001922) 52 Ru ( 0.000000, 0.000000, 0.293482) 53 Ru ( 0.000000, 0.000000, 0.048749) 54 Ru ( 0.000000, 0.000000, -0.581401) 55 Ru ( 0.000000, 0.000000, 0.407600) 56 Ru ( 0.000000, 0.000000, -0.617108) 57 Ru ( 0.000000, 0.000000, 0.076334) 58 Ru ( 0.000000, 0.000000, -0.041088) 59 Ru ( 0.000000, 0.000000, 0.123413) 60 Ru ( 0.000000, 0.000000, 0.107570) 61 Ru ( 0.000000, 0.000000, -0.096676) 62 Ru ( 0.000000, 0.000000, 0.765454) 63 Ru ( 0.000000, 0.000000, 0.016825) 64 Ru ( 0.000000, 0.000000, -0.001374) 65 Ru ( 0.000000, 0.000000, -0.013931) 66 Ru ( 0.000000, 0.000000, 0.167267) 67 Ru ( 0.000000, 0.000000, 0.019260) 68 O ( 0.000000, 0.000000, 0.027000) 69 O ( 0.000000, 0.000000, 0.027883) 70 O ( 0.000000, 0.000000, -0.046544) 71 Ni ( 0.000000, 0.000000, 0.312329) 72 Ni ( 0.000000, 0.000000, 0.041902) 73 Ni ( 0.000000, 0.000000, -1.209440) 74 O ( 0.000000, 0.000000, -0.005960) 75 H ( 0.000000, 0.000000, -0.000083) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.998455 Potential: -550.533769 External: +0.000000 XC: -395.794352 Entropy (-ST): -0.369863 Local: +25.170995 -------------------------- Free energy: -528.528532 Extrapolated: -528.343601 Dipole-layer corrected work functions: 5.660063, 5.864537 eV Spin contamination: 3.278684 electrons Fermi level: -5.76230 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.81200 0.24329 -5.91953 0.31957 0 344 -5.78748 0.20777 -5.90033 0.31350 0 345 -5.74990 0.14610 -5.79302 0.21632 0 346 -5.71669 0.09551 -5.74554 0.13900 1 343 -5.81692 0.24961 -5.89652 0.31203 1 344 -5.78592 0.20531 -5.83132 0.26635 1 345 -5.72041 0.10067 -5.75520 0.15485 1 346 -5.69301 0.06669 -5.72584 0.10846 No gap Forces in eV/Ang: 0 O -0.00394 0.05710 -0.37058 1 O -0.00107 -0.01578 0.49519 2 O -0.44902 -0.00167 -0.68558 3 O 0.44631 -0.00085 -0.68214 4 O 0.00201 -0.00011 0.03158 5 O -0.00313 0.01213 0.44848 6 O 0.01368 0.02519 -0.09096 7 O -0.02095 0.02231 -0.09824 8 O 0.00383 0.02135 0.04761 9 O 0.00498 -0.02000 -0.01336 10 O -0.02040 0.00572 0.00307 11 O 0.01055 0.00732 0.00395 12 O 0.00065 0.00014 -0.03416 13 O -0.00460 0.01371 -0.01040 14 O -0.00720 -0.01335 -0.33581 15 O 0.00122 0.01501 0.41963 16 O -0.45144 -0.00660 -0.68460 17 O 0.45037 -0.00579 -0.68309 18 O 0.00036 -0.01252 -0.02228 19 O -0.01122 -0.11134 0.47096 20 O -0.03116 -0.03579 -0.05491 21 O 0.02945 -0.04466 -0.06167 22 O 0.00296 -0.02073 0.03154 23 O 0.00751 -0.01284 0.02688 24 O -0.00835 0.00074 -0.00719 25 O 0.02712 -0.00051 -0.00352 26 O 0.00641 -0.05502 -0.04158 27 O 0.02512 -0.00988 -0.01405 28 O -0.02811 0.00392 -0.01436 29 O -0.00386 -0.04780 -0.35311 30 O 0.00034 0.03039 0.52238 31 O -0.59855 0.00324 -0.69785 32 O 0.60265 0.00276 -0.69719 33 O 0.00445 0.00246 -0.01517 34 O -0.01805 0.04661 0.55744 35 O 0.01563 -0.00356 -0.06869 36 O -0.01865 -0.00247 -0.07770 37 O 0.00014 -0.01875 0.03946 38 O -0.01680 0.02104 -0.06458 39 O 0.00666 0.00456 -0.00003 40 O 0.00212 0.00641 -0.00125 41 O -0.00002 0.02771 -0.00658 42 O 0.07344 -0.00706 -0.02396 43 O -0.05371 -0.00601 -0.01267 44 O -0.00065 -0.09774 1.38428 45 O -0.00082 -0.00097 1.43163 46 O -0.00094 0.10199 1.36940 47 Ru 0.00135 0.01453 1.71003 48 Ru 0.00059 -0.02895 -2.33912 49 Ru 0.00284 -0.04236 0.29691 50 Ru 0.01426 0.09406 -0.28706 51 Ru 0.00731 -0.00718 0.00105 52 Ru -0.00057 0.01793 -0.00372 53 Ru -0.00531 0.00866 -0.01718 54 Ru -0.00240 0.01464 -0.00328 55 Ru -0.00188 0.00967 1.66668 56 Ru 0.00208 0.07822 -2.33141 57 Ru -0.00498 -0.05793 0.43130 58 Ru 0.02249 -0.01955 -0.28537 59 Ru 0.00349 -0.00670 -0.00407 60 Ru -0.00104 -0.00913 0.01141 61 Ru 0.00071 -0.01760 1.69655 62 Ru -0.00286 -0.05742 -2.50887 63 Ru -0.00112 0.04952 0.36025 64 Ru 0.01397 -0.07719 -0.34685 65 Ru 0.00825 0.00946 0.00275 66 Ru -0.00547 -0.01287 0.01763 67 Ru -0.00364 -0.01101 -0.01751 68 O 0.00353 0.00651 0.01316 69 O 0.00225 -0.00027 0.00778 70 O -0.00571 0.01004 -0.00351 71 Ni 0.00015 -0.01691 -0.00317 72 Ni 0.00388 0.02342 0.00378 73 Ni 0.00569 -0.00343 -0.02195 74 O 0.00492 -0.00887 -0.06240 75 H -0.02489 0.08007 0.07143 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O O Ni Ru ONi O O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu 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 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 3.196183 0.001752 20.153122 ( 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 0.011818 -0.044530 23.351805 ( 0.0000, 0.0000, 0.0000) 9 O 3.190662 -0.009591 22.739858 ( 0.0000, 0.0000, 0.0000) 10 O 1.228677 1.539740 21.432743 ( 0.0000, 0.0000, 0.0000) 11 O 5.156912 1.539015 21.433686 ( 0.0000, 0.0000, 0.0000) 12 O -0.006456 0.030539 25.796424 ( 0.0000, 0.0000, 0.0000) 13 O 4.413698 1.519928 24.704000 ( 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 3.194999 3.093988 20.169703 ( 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 -0.002019 3.076183 23.432288 ( 0.0000, 0.0000, 0.0000) 23 O 3.193313 3.091866 22.565513 ( 0.0000, 0.0000, 0.0000) 24 O 1.237627 4.643457 21.420431 ( 0.0000, 0.0000, 0.0000) 25 O 5.148682 4.643983 21.421790 ( 0.0000, 0.0000, 0.0000) 26 O -0.145215 3.111998 25.963798 ( 0.0000, 0.0000, 0.0000) 27 O 4.411238 4.723501 24.682616 ( 0.0000, 0.0000, 0.0000) 28 O 1.981292 4.717026 24.702549 ( 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 3.194879 6.207319 20.166301 ( 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 0.019961 6.230391 23.308125 ( 0.0000, 0.0000, 0.0000) 38 O 3.193790 6.207504 22.657237 ( 0.0000, 0.0000, 0.0000) 39 O 1.252805 7.766349 21.392280 ( 0.0000, 0.0000, 0.0000) 40 O 5.133175 7.764253 21.398562 ( 0.0000, 0.0000, 0.0000) 41 O 0.001576 6.256219 25.748176 ( 0.0000, 0.0000, 0.0000) 42 O 4.416165 7.742385 24.629180 ( 0.0000, 0.0000, 0.0000) 43 O 1.984171 7.743003 24.636431 ( 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 -0.005340 -0.019414 21.421674 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193880 1.499854 21.453344 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201177 0.002853 24.952221 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005438 1.463014 24.658269 ( 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 -0.004637 3.098889 21.462088 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192010 4.679253 21.434788 ( 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 -0.006509 6.199168 21.442094 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190496 7.772545 21.466591 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199595 6.195555 25.031810 ( 0.0000, 0.0000, 0.0000) 68 O 3.209341 6.281430 26.701362 ( 0.0000, 0.0000, 0.0000) 69 O 3.216952 -0.101299 26.634766 ( 0.0000, 0.0000, 0.0000) 70 O 1.979142 1.529701 24.726894 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004229 7.734551 24.595387 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006365 4.767610 24.608184 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.196236 3.140861 24.493855 ( 0.0000, 0.0000, 1.1000) 74 O 0.734155 3.029807 27.095942 ( 0.0000, 0.0000, 0.0000) 75 H 0.186466 3.465106 27.781112 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:41:26 -4.21 +inf -528.352751 2 1 -1.1682 iter: 2 08:42:26 -4.66 -3.24 -528.354798 3 1 -1.2364 iter: 3 08:43:25 -4.73 -3.12 -528.352105 3 1 -1.2072 iter: 4 08:44:25 -4.75 -3.17 -528.343879 2 1 -1.1903 iter: 5 08:45:25 -5.50 -3.60 -528.343249 2 1 -1.1884 iter: 6 08:46:24 -5.57 -3.71 -528.342983 2 1 -1.1812 iter: 7 08:47:24 -5.71 -3.87 -528.342981 2 1 -1.1755 iter: 8 08:48:24 -6.45 -3.99 -528.343184 2 1 -1.1740 iter: 9 08:49:24 -6.09 -3.90 -528.343014 2 1 -1.1711 iter: 10 08:50:24 -6.29 -4.08 -528.342970 2 1 -1.1705 Converged after 10 iterations. Dipole moment: (-54.678640, -37.875921, -0.065699) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.176245) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007283) 1 O ( 0.000000, 0.000000, -0.008545) 2 O ( 0.000000, 0.000000, 0.013380) 3 O ( 0.000000, 0.000000, 0.013543) 4 O ( 0.000000, 0.000000, 0.028218) 5 O ( 0.000000, 0.000000, 0.000990) 6 O ( 0.000000, 0.000000, -0.000108) 7 O ( 0.000000, 0.000000, -0.000043) 8 O ( 0.000000, 0.000000, -0.006330) 9 O ( 0.000000, 0.000000, 0.015717) 10 O ( 0.000000, 0.000000, 0.005071) 11 O ( 0.000000, 0.000000, 0.004360) 12 O ( 0.000000, 0.000000, -0.191595) 13 O ( 0.000000, 0.000000, -0.045645) 14 O ( 0.000000, 0.000000, 0.007279) 15 O ( 0.000000, 0.000000, -0.002052) 16 O ( 0.000000, 0.000000, 0.009099) 17 O ( 0.000000, 0.000000, 0.009347) 18 O ( 0.000000, 0.000000, 0.008770) 19 O ( 0.000000, 0.000000, -0.007579) 20 O ( 0.000000, 0.000000, -0.000029) 21 O ( 0.000000, 0.000000, -0.000086) 22 O ( 0.000000, 0.000000, 0.022951) 23 O ( 0.000000, 0.000000, -0.025862) 24 O ( 0.000000, 0.000000, 0.002130) 25 O ( 0.000000, 0.000000, 0.001515) 26 O ( 0.000000, 0.000000, -0.010679) 27 O ( 0.000000, 0.000000, -0.034723) 28 O ( 0.000000, 0.000000, -0.036802) 29 O ( 0.000000, 0.000000, 0.000871) 30 O ( 0.000000, 0.000000, -0.006445) 31 O ( 0.000000, 0.000000, 0.000162) 32 O ( 0.000000, 0.000000, 0.000077) 33 O ( 0.000000, 0.000000, 0.013976) 34 O ( 0.000000, 0.000000, -0.000853) 35 O ( 0.000000, 0.000000, -0.001917) 36 O ( 0.000000, 0.000000, -0.001785) 37 O ( 0.000000, 0.000000, 0.041815) 38 O ( 0.000000, 0.000000, 0.017877) 39 O ( 0.000000, 0.000000, 0.001724) 40 O ( 0.000000, 0.000000, 0.000881) 41 O ( 0.000000, 0.000000, 0.037705) 42 O ( 0.000000, 0.000000, 0.004370) 43 O ( 0.000000, 0.000000, 0.003886) 44 O ( 0.000000, 0.000000, 0.018737) 45 O ( 0.000000, 0.000000, -0.153128) 46 O ( 0.000000, 0.000000, 0.022814) 47 Ru ( 0.000000, 0.000000, 0.043080) 48 Ru ( 0.000000, 0.000000, -0.639538) 49 Ru ( 0.000000, 0.000000, -0.023164) 50 Ru ( 0.000000, 0.000000, -0.054423) 51 Ru ( 0.000000, 0.000000, -0.000876) 52 Ru ( 0.000000, 0.000000, 0.293940) 53 Ru ( 0.000000, 0.000000, 0.048122) 54 Ru ( 0.000000, 0.000000, -0.582722) 55 Ru ( 0.000000, 0.000000, 0.392149) 56 Ru ( 0.000000, 0.000000, -0.569289) 57 Ru ( 0.000000, 0.000000, 0.079308) 58 Ru ( 0.000000, 0.000000, -0.042186) 59 Ru ( 0.000000, 0.000000, 0.124681) 60 Ru ( 0.000000, 0.000000, 0.107494) 61 Ru ( 0.000000, 0.000000, -0.090404) 62 Ru ( 0.000000, 0.000000, 0.726852) 63 Ru ( 0.000000, 0.000000, 0.016779) 64 Ru ( 0.000000, 0.000000, -0.002315) 65 Ru ( 0.000000, 0.000000, -0.014319) 66 Ru ( 0.000000, 0.000000, 0.169833) 67 Ru ( 0.000000, 0.000000, 0.018582) 68 O ( 0.000000, 0.000000, 0.026994) 69 O ( 0.000000, 0.000000, 0.027479) 70 O ( 0.000000, 0.000000, -0.046387) 71 Ni ( 0.000000, 0.000000, 0.315124) 72 Ni ( 0.000000, 0.000000, 0.039514) 73 Ni ( 0.000000, 0.000000, -1.210152) 74 O ( 0.000000, 0.000000, -0.006272) 75 H ( 0.000000, 0.000000, -0.000083) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +393.126519 Potential: -550.683217 External: +0.000000 XC: -395.758695 Entropy (-ST): -0.371944 Local: +25.158396 -------------------------- Free energy: -528.528942 Extrapolated: -528.342970 Dipole-layer corrected work functions: 5.662976, 5.862302 eV Spin contamination: 3.213006 electrons Fermi level: -5.76264 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.81171 0.24246 -5.91929 0.31941 0 344 -5.78648 0.20567 -5.90100 0.31363 0 345 -5.75000 0.14571 -5.79421 0.21760 0 346 -5.71648 0.09476 -5.74427 0.13638 1 343 -5.81624 0.24833 -5.89634 0.31183 1 344 -5.78403 0.20179 -5.83161 0.26630 1 345 -5.71937 0.09874 -5.75645 0.15636 1 346 -5.69246 0.06575 -5.72630 0.10863 No gap Forces in eV/Ang: 0 O -0.00396 0.05829 -0.37023 1 O -0.00113 -0.02444 0.50572 2 O -0.45526 -0.00363 -0.68866 3 O 0.45251 -0.00290 -0.68517 4 O 0.00220 0.00093 0.03617 5 O -0.00285 0.01107 0.44886 6 O 0.01662 0.02434 -0.08792 7 O -0.02387 0.02153 -0.09553 8 O 0.00221 0.01958 0.04253 9 O 0.00447 -0.02977 -0.00747 10 O -0.01895 0.00658 0.00293 11 O 0.00988 0.01002 0.00497 12 O 0.00014 -0.00081 -0.03139 13 O -0.01434 0.01797 -0.00821 14 O -0.00752 -0.01400 -0.34106 15 O 0.00114 0.03144 0.42609 16 O -0.45742 -0.00348 -0.68332 17 O 0.45638 -0.00271 -0.68211 18 O 0.00132 -0.01711 -0.01864 19 O -0.01117 -0.11161 0.47351 20 O -0.03198 -0.03567 -0.06095 21 O 0.03041 -0.04468 -0.06793 22 O 0.00261 -0.02181 0.03386 23 O 0.00778 -0.01294 0.03397 24 O -0.00586 0.00062 -0.00733 25 O 0.02789 0.00035 -0.00226 26 O -0.00826 -0.04428 -0.00363 27 O 0.01783 -0.00794 -0.01132 28 O -0.02297 0.01087 -0.01297 29 O -0.00376 -0.04882 -0.35507 30 O 0.00008 0.02295 0.50500 31 O -0.59001 0.00192 -0.69774 32 O 0.59410 0.00147 -0.69707 33 O 0.00541 -0.00025 -0.01388 34 O -0.01787 0.04820 0.55874 35 O 0.01374 -0.00262 -0.07137 36 O -0.01657 -0.00148 -0.08047 37 O -0.00114 -0.01705 0.04315 38 O -0.01608 0.02451 -0.07070 39 O 0.00790 0.00622 0.00146 40 O 0.00476 0.00689 0.00005 41 O -0.00058 0.02582 -0.00314 42 O 0.07711 -0.00847 -0.02332 43 O -0.05615 -0.00733 -0.01253 44 O -0.00060 -0.07883 1.39595 45 O -0.00075 -0.01340 1.45095 46 O -0.00088 0.09499 1.38124 47 Ru 0.00131 0.00942 1.70759 48 Ru 0.00059 -0.03130 -2.37676 49 Ru 0.00350 -0.04516 0.29929 50 Ru 0.01398 0.09385 -0.28812 51 Ru -0.00051 0.00107 0.00257 52 Ru 0.00333 -0.00039 -0.00542 53 Ru 0.00056 0.01291 -0.02630 54 Ru -0.00256 0.00401 -0.00209 55 Ru -0.00167 0.01141 1.66145 56 Ru 0.00213 0.05547 -2.31045 57 Ru -0.00494 -0.05342 0.42611 58 Ru 0.02218 -0.01669 -0.28789 59 Ru -0.00039 -0.00020 -0.00414 60 Ru 0.00276 0.00491 -0.00697 61 Ru 0.00071 -0.01464 1.69324 62 Ru -0.00269 -0.02854 -2.49040 63 Ru -0.00033 0.04619 0.35402 64 Ru 0.01321 -0.07985 -0.34974 65 Ru 0.00334 -0.00224 -0.00187 66 Ru 0.00147 -0.00257 0.00206 67 Ru 0.00036 -0.00856 -0.01994 68 O 0.00361 0.00509 0.02257 69 O 0.00368 -0.00261 0.01750 70 O -0.00048 0.00907 -0.00305 71 Ni -0.00058 -0.00606 -0.00257 72 Ni 0.00017 0.01355 0.00231 73 Ni 0.00675 -0.00362 -0.01255 74 O 0.06307 -0.04446 -0.09276 75 H -0.03035 0.08306 0.05598 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O O Ni Ru ONi O O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu 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 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 3.196721 0.001754 20.160896 ( 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 0.012642 -0.039665 23.363380 ( 0.0000, 0.0000, 0.0000) 9 O 3.191877 -0.015128 22.737306 ( 0.0000, 0.0000, 0.0000) 10 O 1.223775 1.541156 21.433363 ( 0.0000, 0.0000, 0.0000) 11 O 5.159243 1.540939 21.434595 ( 0.0000, 0.0000, 0.0000) 12 O -0.006390 0.030728 25.788082 ( 0.0000, 0.0000, 0.0000) 13 O 4.412092 1.524051 24.701729 ( 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 3.195175 3.090788 20.164482 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001424 3.071096 23.440142 ( 0.0000, 0.0000, 0.0000) 23 O 3.195209 3.088643 22.572609 ( 0.0000, 0.0000, 0.0000) 24 O 1.235717 4.643751 21.418593 ( 0.0000, 0.0000, 0.0000) 25 O 5.155366 4.643960 21.420911 ( 0.0000, 0.0000, 0.0000) 26 O -0.145183 3.099399 25.956109 ( 0.0000, 0.0000, 0.0000) 27 O 4.416887 4.720608 24.679587 ( 0.0000, 0.0000, 0.0000) 28 O 1.974885 4.718055 24.699308 ( 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 3.196026 6.207718 20.162948 ( 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 0.019950 6.226342 23.318450 ( 0.0000, 0.0000, 0.0000) 38 O 3.189819 6.212996 22.641141 ( 0.0000, 0.0000, 0.0000) 39 O 1.254529 7.767553 21.392278 ( 0.0000, 0.0000, 0.0000) 40 O 5.133769 7.765874 21.398253 ( 0.0000, 0.0000, 0.0000) 41 O 0.001477 6.262551 25.746822 ( 0.0000, 0.0000, 0.0000) 42 O 4.435076 7.740655 24.623648 ( 0.0000, 0.0000, 0.0000) 43 O 1.970362 7.741575 24.633517 ( 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 -0.003837 -0.020769 21.421093 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194019 1.503901 21.452013 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200104 0.004977 24.951631 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004174 1.465620 24.658140 ( 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 -0.003997 3.097423 21.460612 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191739 4.678039 21.436475 ( 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 -0.004663 6.200863 21.441366 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189341 7.769244 21.469883 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198640 6.193684 25.032597 ( 0.0000, 0.0000, 0.0000) 68 O 3.210177 6.282542 26.701279 ( 0.0000, 0.0000, 0.0000) 69 O 3.217615 -0.101286 26.634434 ( 0.0000, 0.0000, 0.0000) 70 O 1.978221 1.532426 24.726027 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004143 7.730688 24.594925 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.007057 4.773087 24.609159 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.197773 3.139941 24.489502 ( 0.0000, 0.0000, 1.1000) 74 O 0.731935 3.032204 27.090116 ( 0.0000, 0.0000, 0.0000) 75 H 0.189524 3.476983 27.786606 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:52:55 -2.31 +inf -528.597471 3 1 -1.2093 iter: 2 08:53:55 -2.79 -2.43 -530.292853 3 1 -1.2886 iter: 3 08:54:54 -3.14 -1.92 -528.357684 3 1 -1.2790 iter: 4 08:55:54 -3.76 -2.89 -528.336274 3 1 -1.2860 iter: 5 08:56:54 -4.07 -2.96 -528.325801 3 1 -1.2937 iter: 6 08:57:54 -4.28 -3.11 -528.322484 2 1 -1.3022 iter: 7 08:58:53 -4.61 -3.21 -528.324420 3 1 -1.2996 iter: 8 08:59:53 -4.72 -3.12 -528.321668 2 1 -1.3305 iter: 9 09:00:53 -4.89 -3.21 -528.319532 3 1 -1.3222 iter: 10 09:01:53 -5.00 -3.34 -528.319719 2 1 -1.3091 iter: 11 09:02:52 -5.04 -3.36 -528.321712 2 1 -1.2724 iter: 12 09:03:52 -5.12 -3.42 -528.323494 2 1 -1.2294 iter: 13 09:04:53 -5.33 -3.40 -528.324884 2 1 -1.1893 iter: 14 09:05:53 -5.52 -3.37 -528.326661 2 1 -1.1793 iter: 15 09:06:52 -5.74 -3.32 -528.326061 2 1 -1.1654 iter: 16 09:07:52 -5.70 -3.38 -528.326488 1 1 -1.1391 iter: 17 09:08:52 -5.10 -3.36 -528.327497 2 1 -1.0740 iter: 18 09:09:52 -5.22 -3.31 -528.323930 2 1 -1.1154 iter: 19 09:10:51 -5.27 -3.48 -528.323180 3 1 -1.1277 iter: 20 09:11:51 -5.33 -3.54 -528.322554 2 1 -1.1387 iter: 21 09:12:51 -5.21 -3.55 -528.322026 3 1 -1.1486 iter: 22 09:13:51 -5.43 -3.71 -528.321706 2 1 -1.1523 iter: 23 09:14:50 -5.65 -3.75 -528.321477 2 1 -1.1621 iter: 24 09:15:50 -5.91 -3.84 -528.321397 2 1 -1.1663 iter: 25 09:16:50 -5.92 -3.85 -528.321461 2 1 -1.1707 iter: 26 09:17:50 -6.36 -3.88 -528.321437 2 1 -1.1683 iter: 27 09:18:49 -6.46 -3.93 -528.321447 2 1 -1.1693 iter: 28 09:19:49 -6.38 -3.97 -528.321260 2 1 -1.1766 iter: 29 09:20:49 -6.57 -4.01 -528.321400 2 1 -1.1756 Converged after 29 iterations. Dipole moment: (-54.897332, -37.895212, -0.063767) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.171872) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006087) 1 O ( 0.000000, 0.000000, -0.007764) 2 O ( 0.000000, 0.000000, 0.012784) 3 O ( 0.000000, 0.000000, 0.012961) 4 O ( 0.000000, 0.000000, 0.027845) 5 O ( 0.000000, 0.000000, 0.001021) 6 O ( 0.000000, 0.000000, -0.000078) 7 O ( 0.000000, 0.000000, -0.000012) 8 O ( 0.000000, 0.000000, -0.006474) 9 O ( 0.000000, 0.000000, 0.013877) 10 O ( 0.000000, 0.000000, 0.004490) 11 O ( 0.000000, 0.000000, 0.004002) 12 O ( 0.000000, 0.000000, -0.181323) 13 O ( 0.000000, 0.000000, -0.046793) 14 O ( 0.000000, 0.000000, 0.006501) 15 O ( 0.000000, 0.000000, -0.001623) 16 O ( 0.000000, 0.000000, 0.009484) 17 O ( 0.000000, 0.000000, 0.009734) 18 O ( 0.000000, 0.000000, 0.008840) 19 O ( 0.000000, 0.000000, -0.006788) 20 O ( 0.000000, 0.000000, 0.000091) 21 O ( 0.000000, 0.000000, 0.000040) 22 O ( 0.000000, 0.000000, 0.020090) 23 O ( 0.000000, 0.000000, -0.028450) 24 O ( 0.000000, 0.000000, 0.002223) 25 O ( 0.000000, 0.000000, 0.001679) 26 O ( 0.000000, 0.000000, -0.010956) 27 O ( 0.000000, 0.000000, -0.036875) 28 O ( 0.000000, 0.000000, -0.038172) 29 O ( 0.000000, 0.000000, 0.001066) 30 O ( 0.000000, 0.000000, -0.005993) 31 O ( 0.000000, 0.000000, 0.000170) 32 O ( 0.000000, 0.000000, 0.000105) 33 O ( 0.000000, 0.000000, 0.014039) 34 O ( 0.000000, 0.000000, -0.000369) 35 O ( 0.000000, 0.000000, -0.002026) 36 O ( 0.000000, 0.000000, -0.001847) 37 O ( 0.000000, 0.000000, 0.039564) 38 O ( 0.000000, 0.000000, 0.019126) 39 O ( 0.000000, 0.000000, 0.001733) 40 O ( 0.000000, 0.000000, 0.000929) 41 O ( 0.000000, 0.000000, 0.030628) 42 O ( 0.000000, 0.000000, 0.003560) 43 O ( 0.000000, 0.000000, 0.003093) 44 O ( 0.000000, 0.000000, 0.027998) 45 O ( 0.000000, 0.000000, -0.153153) 46 O ( 0.000000, 0.000000, 0.023195) 47 Ru ( 0.000000, 0.000000, 0.018421) 48 Ru ( 0.000000, 0.000000, -0.602922) 49 Ru ( 0.000000, 0.000000, -0.019218) 50 Ru ( 0.000000, 0.000000, -0.051092) 51 Ru ( 0.000000, 0.000000, 0.004917) 52 Ru ( 0.000000, 0.000000, 0.276509) 53 Ru ( 0.000000, 0.000000, 0.047385) 54 Ru ( 0.000000, 0.000000, -0.542268) 55 Ru ( 0.000000, 0.000000, 0.394220) 56 Ru ( 0.000000, 0.000000, -0.603314) 57 Ru ( 0.000000, 0.000000, 0.070732) 58 Ru ( 0.000000, 0.000000, -0.040473) 59 Ru ( 0.000000, 0.000000, 0.115555) 60 Ru ( 0.000000, 0.000000, 0.112345) 61 Ru ( 0.000000, 0.000000, -0.074948) 62 Ru ( 0.000000, 0.000000, 0.767100) 63 Ru ( 0.000000, 0.000000, 0.014402) 64 Ru ( 0.000000, 0.000000, -0.000999) 65 Ru ( 0.000000, 0.000000, -0.013214) 66 Ru ( 0.000000, 0.000000, 0.159160) 67 Ru ( 0.000000, 0.000000, 0.018980) 68 O ( 0.000000, 0.000000, 0.026788) 69 O ( 0.000000, 0.000000, 0.027859) 70 O ( 0.000000, 0.000000, -0.046813) 71 Ni ( 0.000000, 0.000000, 0.282964) 72 Ni ( 0.000000, 0.000000, 0.036831) 73 Ni ( 0.000000, 0.000000, -1.221151) 74 O ( 0.000000, 0.000000, -0.006296) 75 H ( 0.000000, 0.000000, -0.000073) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.537664 Potential: -550.139829 External: +0.000000 XC: -395.686596 Entropy (-ST): -0.372876 Local: +25.153799 -------------------------- Free energy: -528.507838 Extrapolated: -528.321400 Dipole-layer corrected work functions: 5.657777, 5.851240 eV Spin contamination: 3.148990 electrons Fermi level: -5.75451 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.80083 0.23879 -5.91309 0.31992 0 344 -5.77972 0.20782 -5.89508 0.31443 0 345 -5.73571 0.13570 -5.78837 0.22103 0 346 -5.71093 0.09830 -5.74051 0.14348 1 343 -5.80978 0.25042 -5.88995 0.31251 1 344 -5.77840 0.20575 -5.82003 0.26253 1 345 -5.70941 0.09621 -5.74994 0.15906 1 346 -5.68463 0.06606 -5.71832 0.10886 No gap Forces in eV/Ang: 0 O -0.00360 0.05553 -0.36659 1 O -0.00160 0.00099 0.49201 2 O -0.44667 -0.00437 -0.68619 3 O 0.44344 -0.00357 -0.68222 4 O -0.01296 0.01093 -0.16889 5 O 0.00295 0.00540 0.44109 6 O 0.01478 0.01306 -0.09281 7 O -0.02311 0.00969 -0.09822 8 O -0.01405 -0.10350 -0.34557 9 O -0.02383 0.06188 0.06504 10 O 0.14055 -0.04367 -0.00398 11 O -0.04221 -0.05302 0.01117 12 O -0.00251 -0.03183 0.14890 13 O -0.02481 -0.08852 0.03789 14 O -0.00737 -0.01156 -0.33421 15 O 0.00101 0.01814 0.41149 16 O -0.45032 -0.00160 -0.68373 17 O 0.44964 -0.00081 -0.68225 18 O 0.00583 0.06123 0.15296 19 O -0.00951 -0.11611 0.44864 20 O -0.03001 -0.03695 -0.06054 21 O 0.02846 -0.04496 -0.06587 22 O 0.00236 0.14474 -0.16235 23 O -0.02153 0.08425 -0.20013 24 O 0.05683 -0.02795 0.02864 25 O -0.15208 0.00677 0.03640 26 O -0.02160 0.24247 0.14591 27 O -0.16613 0.10388 0.03658 28 O 0.18389 -0.00682 0.01468 29 O -0.00340 -0.05047 -0.34975 30 O -0.00081 0.01305 0.52767 31 O -0.58748 0.00088 -0.69552 32 O 0.59120 0.00040 -0.69484 33 O -0.00613 -0.04659 0.06208 34 O -0.01048 0.06033 0.54898 35 O 0.01227 0.00787 -0.06614 36 O -0.01508 0.00826 -0.07103 37 O -0.01064 0.06822 -0.33371 38 O 0.02586 -0.17352 0.25011 39 O -0.03566 -0.00790 0.02753 40 O -0.00010 -0.02755 0.02899 41 O 0.00338 -0.09322 0.15509 42 O -0.50066 -0.00813 0.05315 43 O 0.41986 -0.00049 0.06071 44 O -0.00070 -0.08521 1.39947 45 O -0.00113 -0.00460 1.44988 46 O -0.00103 0.09369 1.38105 47 Ru 0.00143 0.01129 1.70844 48 Ru 0.00093 -0.04226 -2.33784 49 Ru 0.00455 -0.04821 0.38876 50 Ru 0.01413 0.09301 -0.27778 51 Ru -0.05004 0.05456 0.14743 52 Ru -0.01119 -0.14143 0.06375 53 Ru 0.05432 -0.10147 -0.10391 54 Ru 0.03778 -0.05344 -0.03305 55 Ru -0.00174 0.00660 1.66665 56 Ru 0.00224 0.07323 -2.31667 57 Ru -0.00586 -0.05947 0.39006 58 Ru 0.02148 -0.01528 -0.28136 59 Ru -0.00309 0.06201 0.08327 60 Ru 0.05770 -0.05135 -0.13930 61 Ru 0.00078 -0.01268 1.69683 62 Ru -0.00190 -0.03841 -2.49555 63 Ru 0.00327 0.04411 0.34746 64 Ru 0.01037 -0.07725 -0.33851 65 Ru -0.01804 -0.01055 0.15380 66 Ru 0.06161 0.17496 -0.20476 67 Ru 0.06850 0.08184 -0.12541 68 O -0.00129 -0.00349 0.03418 69 O 0.00174 -0.02956 -0.01585 70 O 0.01919 -0.04776 0.01764 71 Ni 0.02797 0.14491 -0.03273 72 Ni -0.03841 -0.14588 0.01884 73 Ni -0.02442 0.04383 0.08997 74 O -0.10625 0.09765 0.30136 75 H 0.13020 -0.08346 -0.29530 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O O Ni Ru ONi O O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu 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 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 3.196266 0.001781 20.154393 ( 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 0.011953 -0.043741 23.353433 ( 0.0000, 0.0000, 0.0000) 9 O 3.190859 -0.010634 22.739475 ( 0.0000, 0.0000, 0.0000) 10 O 1.227969 1.539944 21.432867 ( 0.0000, 0.0000, 0.0000) 11 O 5.157310 1.539310 21.433906 ( 0.0000, 0.0000, 0.0000) 12 O -0.006447 0.030499 25.795034 ( 0.0000, 0.0000, 0.0000) 13 O 4.413276 1.520585 24.703614 ( 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 3.195050 3.093436 20.168963 ( 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 -0.001888 3.075435 23.433573 ( 0.0000, 0.0000, 0.0000) 23 O 3.193658 3.091382 22.566574 ( 0.0000, 0.0000, 0.0000) 24 O 1.237363 4.643453 21.420115 ( 0.0000, 0.0000, 0.0000) 25 O 5.149741 4.643994 21.421694 ( 0.0000, 0.0000, 0.0000) 26 O -0.145279 3.109941 25.962645 ( 0.0000, 0.0000, 0.0000) 27 O 4.412028 4.723155 24.682068 ( 0.0000, 0.0000, 0.0000) 28 O 1.980372 4.717262 24.701909 ( 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 3.195106 6.207295 20.165734 ( 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 0.019930 6.229689 23.309542 ( 0.0000, 0.0000, 0.0000) 38 O 3.193023 6.208275 22.654422 ( 0.0000, 0.0000, 0.0000) 39 O 1.253088 7.766587 21.392347 ( 0.0000, 0.0000, 0.0000) 40 O 5.133310 7.764529 21.398568 ( 0.0000, 0.0000, 0.0000) 41 O 0.001563 6.257335 25.748237 ( 0.0000, 0.0000, 0.0000) 42 O 4.418988 7.742003 24.628141 ( 0.0000, 0.0000, 0.0000) 43 O 1.982226 7.742698 24.635952 ( 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 -0.005171 -0.019545 21.421911 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193897 1.500294 21.453212 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201097 0.003101 24.951678 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005284 1.463415 24.658151 ( 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 -0.004526 3.098750 21.461980 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192100 4.678935 21.434776 ( 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 -0.006188 6.199452 21.442300 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190423 7.772303 21.466784 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199570 6.195324 25.031486 ( 0.0000, 0.0000, 0.0000) 68 O 3.209513 6.281663 26.701607 ( 0.0000, 0.0000, 0.0000) 69 O 3.217097 -0.101376 26.634812 ( 0.0000, 0.0000, 0.0000) 70 O 1.979004 1.530146 24.726756 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004271 7.734115 24.595213 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006415 4.768382 24.608415 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.196502 3.140766 24.493162 ( 0.0000, 0.0000, 1.1000) 74 O 0.733953 3.030115 27.094819 ( 0.0000, 0.0000, 0.0000) 75 H 0.186972 3.467711 27.782011 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:23:18 -2.39 +inf -530.581270 3 1 -1.1514 iter: 2 09:24:18 -1.86 -1.92 -559.209702 4 1 -1.0355 iter: 3 09:25:18 -2.19 -1.38 -528.903570 4 1 -1.2850 iter: 4 09:26:18 -2.69 -2.25 -528.428084 3 1 -1.3680 iter: 5 09:27:18 -2.97 -2.69 -528.361396 3 1 -1.4801 iter: 6 09:28:17 -3.87 -2.86 -528.347512 3 1 -1.4470 iter: 7 09:29:17 -4.21 -3.03 -528.340923 3 1 -1.4612 iter: 8 09:30:17 -4.26 -3.15 -528.339216 3 1 -1.4686 iter: 9 09:31:17 -4.36 -3.24 -528.339042 3 1 -1.4622 iter: 10 09:32:17 -4.77 -3.32 -528.346464 3 1 -1.4226 iter: 11 09:33:16 -5.26 -3.13 -528.339950 3 1 -1.4197 iter: 12 09:34:16 -5.45 -3.36 -528.340001 2 1 -1.4002 iter: 13 09:35:16 -5.07 -3.40 -528.341188 3 1 -1.3222 iter: 14 09:36:15 -5.32 -3.50 -528.338656 3 1 -1.4004 iter: 15 09:37:15 -5.37 -3.58 -528.341057 2 1 -1.3380 iter: 16 09:38:15 -5.38 -3.51 -528.340638 3 1 -1.3288 iter: 17 09:39:15 -5.92 -3.62 -528.340435 2 1 -1.3188 iter: 18 09:40:14 -5.58 -3.73 -528.340535 3 1 -1.2918 iter: 19 09:41:14 -5.52 -3.86 -528.340410 2 1 -1.3257 iter: 20 09:42:13 -5.78 -3.85 -528.341522 2 1 -1.3046 iter: 21 09:43:13 -6.12 -3.78 -528.342221 2 1 -1.2740 iter: 22 09:44:13 -5.85 -3.79 -528.339821 2 1 -1.3715 iter: 23 09:45:13 -5.43 -3.87 -528.337941 2 1 -1.4784 iter: 24 09:46:12 -5.94 -3.83 -528.337838 2 1 -1.4879 iter: 25 09:47:12 -6.23 -3.82 -528.338025 2 1 -1.4878 iter: 26 09:48:12 -6.33 -3.76 -528.337831 2 1 -1.4840 iter: 27 09:49:12 -5.52 -3.80 -528.338787 3 1 -1.4673 iter: 28 09:50:12 -5.67 -3.70 -528.338763 3 1 -1.4466 iter: 29 09:51:12 -5.92 -3.74 -528.339049 2 1 -1.4303 iter: 30 09:52:12 -6.06 -3.73 -528.338800 2 1 -1.4314 iter: 31 09:53:11 -6.20 -3.81 -528.338946 2 1 -1.4006 iter: 32 09:54:11 -6.30 -3.96 -528.339557 2 1 -1.3839 iter: 33 09:55:11 -5.63 -3.87 -528.338186 3 1 -1.4181 iter: 34 09:56:11 -5.60 -3.96 -528.338602 3 1 -1.4077 iter: 35 09:57:11 -6.01 -3.78 -528.338542 2 1 -1.3818 iter: 36 09:58:11 -6.69 -3.92 -528.338302 2 1 -1.4004 iter: 37 09:59:11 -5.71 -3.92 -528.336727 2 1 -1.4988 iter: 38 10:00:11 -5.75 -3.91 -528.338412 2 1 -1.3987 iter: 39 10:01:10 -6.20 -4.05 -528.337950 2 1 -1.4369 Converged after 39 iterations. Dipole moment: (-54.709560, -37.862354, -0.065236) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.465443) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005568) 1 O ( 0.000000, 0.000000, -0.011116) 2 O ( 0.000000, 0.000000, 0.011245) 3 O ( 0.000000, 0.000000, 0.011422) 4 O ( 0.000000, 0.000000, 0.028036) 5 O ( 0.000000, 0.000000, 0.001128) 6 O ( 0.000000, 0.000000, -0.000159) 7 O ( 0.000000, 0.000000, -0.000078) 8 O ( 0.000000, 0.000000, -0.005710) 9 O ( 0.000000, 0.000000, 0.015223) 10 O ( 0.000000, 0.000000, 0.004266) 11 O ( 0.000000, 0.000000, 0.003651) 12 O ( 0.000000, 0.000000, -0.175395) 13 O ( 0.000000, 0.000000, -0.044948) 14 O ( 0.000000, 0.000000, 0.005025) 15 O ( 0.000000, 0.000000, -0.005924) 16 O ( 0.000000, 0.000000, 0.008756) 17 O ( 0.000000, 0.000000, 0.008989) 18 O ( 0.000000, 0.000000, 0.009141) 19 O ( 0.000000, 0.000000, -0.006374) 20 O ( 0.000000, 0.000000, 0.000046) 21 O ( 0.000000, 0.000000, 0.000030) 22 O ( 0.000000, 0.000000, 0.019465) 23 O ( 0.000000, 0.000000, -0.028315) 24 O ( 0.000000, 0.000000, 0.001682) 25 O ( 0.000000, 0.000000, 0.001128) 26 O ( 0.000000, 0.000000, -0.009978) 27 O ( 0.000000, 0.000000, -0.035283) 28 O ( 0.000000, 0.000000, -0.037383) 29 O ( 0.000000, 0.000000, 0.001228) 30 O ( 0.000000, 0.000000, -0.008982) 31 O ( 0.000000, 0.000000, 0.000232) 32 O ( 0.000000, 0.000000, 0.000137) 33 O ( 0.000000, 0.000000, 0.013857) 34 O ( 0.000000, 0.000000, -0.000069) 35 O ( 0.000000, 0.000000, -0.001897) 36 O ( 0.000000, 0.000000, -0.001760) 37 O ( 0.000000, 0.000000, 0.036600) 38 O ( 0.000000, 0.000000, 0.017913) 39 O ( 0.000000, 0.000000, 0.001505) 40 O ( 0.000000, 0.000000, 0.000695) 41 O ( 0.000000, 0.000000, 0.036526) 42 O ( 0.000000, 0.000000, 0.004023) 43 O ( 0.000000, 0.000000, 0.003624) 44 O ( 0.000000, 0.000000, 0.005663) 45 O ( 0.000000, 0.000000, -0.154529) 46 O ( 0.000000, 0.000000, 0.001177) 47 Ru ( 0.000000, 0.000000, 0.016331) 48 Ru ( 0.000000, 0.000000, -0.616071) 49 Ru ( 0.000000, 0.000000, -0.017622) 50 Ru ( 0.000000, 0.000000, -0.048728) 51 Ru ( 0.000000, 0.000000, -0.000961) 52 Ru ( 0.000000, 0.000000, 0.282731) 53 Ru ( 0.000000, 0.000000, 0.042387) 54 Ru ( 0.000000, 0.000000, -0.520852) 55 Ru ( 0.000000, 0.000000, 0.346415) 56 Ru ( 0.000000, 0.000000, -0.626398) 57 Ru ( 0.000000, 0.000000, 0.084594) 58 Ru ( 0.000000, 0.000000, -0.041890) 59 Ru ( 0.000000, 0.000000, 0.102156) 60 Ru ( 0.000000, 0.000000, 0.110168) 61 Ru ( 0.000000, 0.000000, -0.053657) 62 Ru ( 0.000000, 0.000000, 0.610974) 63 Ru ( 0.000000, 0.000000, 0.019629) 64 Ru ( 0.000000, 0.000000, -0.003093) 65 Ru ( 0.000000, 0.000000, -0.014866) 66 Ru ( 0.000000, 0.000000, 0.161565) 67 Ru ( 0.000000, 0.000000, 0.016275) 68 O ( 0.000000, 0.000000, 0.026126) 69 O ( 0.000000, 0.000000, 0.025235) 70 O ( 0.000000, 0.000000, -0.045390) 71 Ni ( 0.000000, 0.000000, 0.275496) 72 Ni ( 0.000000, 0.000000, 0.020135) 73 Ni ( 0.000000, 0.000000, -1.212077) 74 O ( 0.000000, 0.000000, -0.005574) 75 H ( 0.000000, 0.000000, -0.000075) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.210713 Potential: -549.915022 External: +0.000000 XC: -395.598965 Entropy (-ST): -0.379283 Local: +25.154965 -------------------------- Free energy: -528.527592 Extrapolated: -528.337950 Dipole-layer corrected work functions: 5.662443, 5.860363 eV Spin contamination: 2.830101 electrons Fermi level: -5.76140 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.80714 0.23799 -5.91880 0.31961 0 344 -5.77047 0.18173 -5.90274 0.31470 0 345 -5.74475 0.13916 -5.79502 0.22067 0 346 -5.71337 0.09224 -5.74804 0.14452 1 343 -5.80044 0.22862 -5.89605 0.31220 1 344 -5.77809 0.19422 -5.83316 0.26923 1 345 -5.71312 0.09192 -5.75874 0.16223 1 346 -5.68788 0.06229 -5.72814 0.11319 No gap Forces in eV/Ang: 0 O -0.00405 0.05903 -0.36991 1 O -0.00129 -0.02026 0.47116 2 O -0.45891 -0.00416 -0.68417 3 O 0.45592 -0.00368 -0.68046 4 O 0.00017 -0.01353 -0.01241 5 O -0.00189 0.01015 0.44543 6 O 0.01406 0.02535 -0.08592 7 O -0.02141 0.02263 -0.09386 8 O -0.00567 -0.02465 -0.04834 9 O -0.00280 0.01765 -0.00308 10 O 0.02289 -0.01102 -0.00322 11 O -0.00608 -0.01280 0.00143 12 O -0.00107 -0.02734 0.01455 13 O 0.01595 -0.01889 0.00408 14 O -0.00731 -0.01331 -0.35216 15 O 0.00113 0.01552 0.47266 16 O -0.47141 -0.00224 -0.68376 17 O 0.47050 -0.00158 -0.68245 18 O 0.00298 0.01219 0.00952 19 O -0.01161 -0.11084 0.46475 20 O -0.02798 -0.03636 -0.05311 21 O 0.02651 -0.04567 -0.05993 22 O -0.00054 0.02274 -0.01539 23 O 0.00006 0.00962 -0.02093 24 O 0.00096 0.00087 -0.00339 25 O -0.02209 0.00635 -0.00118 26 O 0.00979 0.04351 0.01683 27 O -0.01011 0.02136 0.00162 28 O 0.01429 0.00203 -0.00190 29 O -0.00421 -0.05139 -0.35486 30 O 0.00008 0.03294 0.50158 31 O -0.55692 0.00121 -0.69455 32 O 0.56105 0.00070 -0.69351 33 O -0.00126 0.00244 0.02972 34 O -0.01712 0.04868 0.55278 35 O 0.00999 -0.00270 -0.06986 36 O -0.01257 -0.00156 -0.07866 37 O -0.00263 0.00544 -0.03888 38 O 0.00303 -0.02901 0.05260 39 O -0.00412 -0.00416 0.00012 40 O -0.00526 -0.00545 -0.00020 41 O 0.00242 -0.00120 0.00670 42 O -0.07615 0.00569 0.01107 43 O 0.04107 0.00145 0.00749 44 O -0.00074 -0.02840 1.40561 45 O -0.00087 -0.00862 1.40874 46 O -0.00104 0.03802 1.38908 47 Ru 0.00140 0.01891 1.70618 48 Ru 0.00113 -0.00448 -2.40591 49 Ru 0.00427 -0.03034 0.28029 50 Ru 0.01390 0.09240 -0.28709 51 Ru 0.00068 0.01028 0.00101 52 Ru 0.00599 -0.00445 -0.00677 53 Ru -0.00058 0.03537 -0.02065 54 Ru 0.00235 0.02978 -0.03330 55 Ru -0.00183 -0.00161 1.68622 56 Ru 0.00194 0.02824 -2.37252 57 Ru -0.00474 -0.06203 0.42419 58 Ru 0.02219 -0.01681 -0.28640 59 Ru -0.00111 -0.01071 -0.01822 60 Ru -0.00264 0.01457 -0.02132 61 Ru 0.00081 -0.01258 1.69859 62 Ru -0.00255 -0.02678 -2.42156 63 Ru 0.00060 0.03920 0.34431 64 Ru 0.01277 -0.07648 -0.34590 65 Ru 0.00765 -0.00426 -0.01300 66 Ru -0.00481 -0.00995 -0.00275 67 Ru -0.00279 -0.01926 0.00653 68 O -0.00209 -0.00264 -0.00379 69 O -0.00044 0.00063 -0.00306 70 O -0.01750 -0.01119 -0.00013 71 Ni 0.00358 0.02502 0.00265 72 Ni -0.00077 0.00077 -0.00303 73 Ni 0.00456 -0.00795 -0.00384 74 O 0.00587 -0.00906 0.00745 75 H -0.00327 0.02079 -0.02980 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O O Ni Ru ONi O O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu 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 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 3.196226 0.001546 20.153555 ( 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 0.011788 -0.044542 23.351847 ( 0.0000, 0.0000, 0.0000) 9 O 3.190710 -0.009807 22.739622 ( 0.0000, 0.0000, 0.0000) 10 O 1.228688 1.539670 21.432750 ( 0.0000, 0.0000, 0.0000) 11 O 5.157007 1.538963 21.433807 ( 0.0000, 0.0000, 0.0000) 12 O -0.006468 0.030085 25.796004 ( 0.0000, 0.0000, 0.0000) 13 O 4.413755 1.519941 24.703884 ( 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 3.195069 3.093907 20.169486 ( 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 -0.001969 3.076167 23.432667 ( 0.0000, 0.0000, 0.0000) 23 O 3.193473 3.091780 22.565725 ( 0.0000, 0.0000, 0.0000) 24 O 1.237512 4.643475 21.420229 ( 0.0000, 0.0000, 0.0000) 25 O 5.148847 4.644088 21.421721 ( 0.0000, 0.0000, 0.0000) 26 O -0.145094 3.111727 25.963586 ( 0.0000, 0.0000, 0.0000) 27 O 4.411466 4.723674 24.682389 ( 0.0000, 0.0000, 0.0000) 28 O 1.981061 4.717187 24.702230 ( 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 3.194963 6.207359 20.166505 ( 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 0.019905 6.230140 23.308235 ( 0.0000, 0.0000, 0.0000) 38 O 3.193491 6.207440 22.656743 ( 0.0000, 0.0000, 0.0000) 39 O 1.252878 7.766393 21.392307 ( 0.0000, 0.0000, 0.0000) 40 O 5.133158 7.764297 21.398556 ( 0.0000, 0.0000, 0.0000) 41 O 0.001608 6.256727 25.748264 ( 0.0000, 0.0000, 0.0000) 42 O 4.416346 7.742306 24.628877 ( 0.0000, 0.0000, 0.0000) 43 O 1.983839 7.742887 24.636316 ( 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 -0.005258 -0.019305 21.421769 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193995 1.499969 21.453159 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201129 0.003580 24.951572 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005410 1.463673 24.657681 ( 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 -0.004614 3.098653 21.461730 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192001 4.679390 21.434449 ( 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 -0.006251 6.199202 21.441939 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190385 7.772258 21.466671 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199531 6.195106 25.031691 ( 0.0000, 0.0000, 0.0000) 68 O 3.209384 6.281497 26.701505 ( 0.0000, 0.0000, 0.0000) 69 O 3.217011 -0.101323 26.634827 ( 0.0000, 0.0000, 0.0000) 70 O 1.978800 1.529724 24.726827 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004296 7.734743 24.595359 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006381 4.767984 24.608224 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.196436 3.140678 24.493466 ( 0.0000, 0.0000, 1.1000) 74 O 0.734475 3.029538 27.095146 ( 0.0000, 0.0000, 0.0000) 75 H 0.186366 3.466802 27.781347 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:03:46 -3.87 +inf -528.427267 2 1 -1.2231 iter: 2 10:04:46 -3.62 -2.76 -528.760282 3 1 -1.6113 iter: 3 10:05:46 -3.76 -2.31 -528.363203 3 1 -1.1968 iter: 4 10:06:46 -4.47 -3.15 -528.347283 3 1 -1.1832 iter: 5 10:07:45 -4.61 -3.47 -528.347089 3 1 -1.1202 iter: 6 10:08:45 -4.76 -3.54 -528.349805 2 1 -1.0354 iter: 7 10:09:45 -4.77 -3.51 -528.355322 2 1 -0.9245 iter: 8 10:10:45 -5.22 -3.47 -528.357068 2 1 -0.8912 iter: 9 10:11:45 -5.48 -3.42 -528.354896 3 1 -0.9162 iter: 10 10:12:45 -5.26 -3.44 -528.354423 2 1 -0.8855 iter: 11 10:13:45 -4.98 -3.38 -528.349050 2 1 -0.9293 iter: 12 10:14:44 -5.36 -3.58 -528.348518 2 1 -0.9393 iter: 13 10:15:44 -5.17 -3.64 -528.347621 2 1 -0.9917 iter: 14 10:16:44 -5.69 -3.51 -528.347123 2 1 -0.9855 iter: 15 10:17:44 -5.75 -3.77 -528.346575 2 1 -1.0076 iter: 16 10:18:44 -5.60 -3.82 -528.346140 2 1 -1.0356 iter: 17 10:19:44 -5.34 -3.87 -528.345076 2 1 -1.1063 iter: 18 10:20:44 -5.53 -3.83 -528.346728 2 1 -1.0246 iter: 19 10:21:44 -6.02 -3.80 -528.345783 2 1 -1.0556 iter: 20 10:22:44 -6.49 -3.86 -528.345719 2 1 -1.0559 iter: 21 10:23:44 -6.63 -3.99 -528.345336 2 1 -1.0714 iter: 22 10:24:44 -6.79 -4.06 -528.345324 2 1 -1.0692 Converged after 22 iterations. Dipole moment: (-54.698319, -37.846289, -0.067208) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.048437) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005634) 1 O ( 0.000000, 0.000000, -0.007102) 2 O ( 0.000000, 0.000000, 0.011285) 3 O ( 0.000000, 0.000000, 0.011457) 4 O ( 0.000000, 0.000000, 0.028335) 5 O ( 0.000000, 0.000000, 0.000954) 6 O ( 0.000000, 0.000000, -0.000230) 7 O ( 0.000000, 0.000000, -0.000189) 8 O ( 0.000000, 0.000000, -0.006115) 9 O ( 0.000000, 0.000000, 0.015311) 10 O ( 0.000000, 0.000000, 0.004993) 11 O ( 0.000000, 0.000000, 0.004299) 12 O ( 0.000000, 0.000000, -0.189357) 13 O ( 0.000000, 0.000000, -0.045743) 14 O ( 0.000000, 0.000000, 0.007317) 15 O ( 0.000000, 0.000000, 0.000656) 16 O ( 0.000000, 0.000000, 0.010059) 17 O ( 0.000000, 0.000000, 0.010303) 18 O ( 0.000000, 0.000000, 0.008282) 19 O ( 0.000000, 0.000000, -0.007161) 20 O ( 0.000000, 0.000000, 0.000114) 21 O ( 0.000000, 0.000000, 0.000051) 22 O ( 0.000000, 0.000000, 0.022060) 23 O ( 0.000000, 0.000000, -0.025687) 24 O ( 0.000000, 0.000000, 0.001921) 25 O ( 0.000000, 0.000000, 0.001356) 26 O ( 0.000000, 0.000000, -0.010388) 27 O ( 0.000000, 0.000000, -0.035156) 28 O ( 0.000000, 0.000000, -0.037163) 29 O ( 0.000000, 0.000000, 0.001675) 30 O ( 0.000000, 0.000000, -0.005098) 31 O ( 0.000000, 0.000000, -0.000188) 32 O ( 0.000000, 0.000000, -0.000277) 33 O ( 0.000000, 0.000000, 0.013804) 34 O ( 0.000000, 0.000000, -0.000576) 35 O ( 0.000000, 0.000000, -0.001993) 36 O ( 0.000000, 0.000000, -0.001872) 37 O ( 0.000000, 0.000000, 0.040752) 38 O ( 0.000000, 0.000000, 0.018369) 39 O ( 0.000000, 0.000000, 0.001743) 40 O ( 0.000000, 0.000000, 0.000910) 41 O ( 0.000000, 0.000000, 0.036139) 42 O ( 0.000000, 0.000000, 0.004279) 43 O ( 0.000000, 0.000000, 0.003815) 44 O ( 0.000000, 0.000000, 0.037370) 45 O ( 0.000000, 0.000000, -0.148442) 46 O ( 0.000000, 0.000000, 0.028719) 47 Ru ( 0.000000, 0.000000, -0.014989) 48 Ru ( 0.000000, 0.000000, -0.563517) 49 Ru ( 0.000000, 0.000000, -0.026338) 50 Ru ( 0.000000, 0.000000, -0.048150) 51 Ru ( 0.000000, 0.000000, 0.001889) 52 Ru ( 0.000000, 0.000000, 0.295724) 53 Ru ( 0.000000, 0.000000, 0.047846) 54 Ru ( 0.000000, 0.000000, -0.573529) 55 Ru ( 0.000000, 0.000000, 0.390648) 56 Ru ( 0.000000, 0.000000, -0.587150) 57 Ru ( 0.000000, 0.000000, 0.067213) 58 Ru ( 0.000000, 0.000000, -0.040551) 59 Ru ( 0.000000, 0.000000, 0.119937) 60 Ru ( 0.000000, 0.000000, 0.110238) 61 Ru ( 0.000000, 0.000000, -0.055290) 62 Ru ( 0.000000, 0.000000, 0.790911) 63 Ru ( 0.000000, 0.000000, 0.012861) 64 Ru ( 0.000000, 0.000000, 0.000121) 65 Ru ( 0.000000, 0.000000, -0.015243) 66 Ru ( 0.000000, 0.000000, 0.165479) 67 Ru ( 0.000000, 0.000000, 0.018579) 68 O ( 0.000000, 0.000000, 0.026818) 69 O ( 0.000000, 0.000000, 0.027293) 70 O ( 0.000000, 0.000000, -0.046406) 71 Ni ( 0.000000, 0.000000, 0.306675) 72 Ni ( 0.000000, 0.000000, 0.038840) 73 Ni ( 0.000000, 0.000000, -1.211724) 74 O ( 0.000000, 0.000000, -0.006086) 75 H ( 0.000000, 0.000000, -0.000082) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.611578 Potential: -550.213454 External: +0.000000 XC: -395.719001 Entropy (-ST): -0.368161 Local: +25.159633 -------------------------- Free energy: -528.529405 Extrapolated: -528.345324 Dipole-layer corrected work functions: 5.660550, 5.864454 eV Spin contamination: 3.233618 electrons Fermi level: -5.76250 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.81310 0.24447 -5.91829 0.31918 0 344 -5.79381 0.21720 -5.90130 0.31379 0 345 -5.74867 0.14376 -5.79091 0.21278 0 346 -5.71827 0.09740 -5.74241 0.13362 1 343 -5.82409 0.25804 -5.89732 0.31227 1 344 -5.78549 0.20433 -5.83126 0.26607 1 345 -5.72018 0.10006 -5.75635 0.15643 1 346 -5.69303 0.06650 -5.72404 0.10555 No gap Forces in eV/Ang: 0 O -0.00374 0.05392 -0.36953 1 O -0.00110 0.01837 0.50483 2 O -0.44403 -0.00508 -0.68847 3 O 0.44118 -0.00427 -0.68516 4 O 0.00058 0.00581 0.00363 5 O -0.00253 0.01256 0.44766 6 O 0.01377 0.02390 -0.08942 7 O -0.02110 0.02108 -0.09675 8 O -0.00012 0.00119 -0.00268 9 O -0.00037 0.00081 -0.00026 10 O 0.00017 -0.00121 -0.00136 11 O 0.00375 -0.00126 0.00075 12 O 0.00020 0.00871 -0.00098 13 O -0.00255 0.00477 -0.00229 14 O -0.00741 -0.01166 -0.33901 15 O 0.00118 0.01175 0.38130 16 O -0.45327 0.00248 -0.68102 17 O 0.45227 0.00319 -0.67975 18 O 0.00165 0.00205 -0.00116 19 O -0.01141 -0.11179 0.47083 20 O -0.03237 -0.03478 -0.05843 21 O 0.03079 -0.04376 -0.06509 22 O 0.00168 0.00478 -0.00042 23 O 0.00288 -0.00265 -0.00261 24 O -0.00159 -0.00001 -0.00560 25 O 0.00424 0.00062 -0.00267 26 O 0.00062 0.00127 -0.00557 27 O 0.00224 0.00073 -0.00464 28 O -0.00014 -0.00058 -0.00683 29 O -0.00399 -0.04722 -0.35485 30 O 0.00009 -0.00412 0.53273 31 O -0.59249 -0.00370 -0.69840 32 O 0.59644 -0.00426 -0.69785 33 O 0.00047 -0.00934 -0.00169 34 O -0.01679 0.04750 0.55383 35 O 0.01750 -0.00273 -0.06516 36 O -0.02030 -0.00181 -0.07379 37 O 0.00099 0.00046 -0.01338 38 O -0.00777 -0.00349 -0.00139 39 O 0.00311 -0.00030 0.00037 40 O -0.00037 0.00068 -0.00036 41 O 0.00093 0.00581 0.01279 42 O -0.01256 -0.00009 -0.00707 43 O 0.00278 -0.00224 -0.00328 44 O -0.00034 -0.09267 1.38365 45 O -0.00082 0.00306 1.45941 46 O -0.00088 0.09308 1.37249 47 Ru 0.00129 0.00512 1.71021 48 Ru 0.00062 -0.06234 -2.32279 49 Ru 0.00337 -0.04620 0.30300 50 Ru 0.01391 0.09327 -0.28232 51 Ru 0.00047 -0.00729 0.00571 52 Ru -0.00022 -0.00047 -0.00076 53 Ru -0.00132 -0.01616 0.00185 54 Ru -0.00315 -0.01618 0.01250 55 Ru -0.00190 0.01167 1.66634 56 Ru 0.00219 0.07171 -2.31030 57 Ru -0.00489 -0.05406 0.42782 58 Ru 0.02223 -0.01884 -0.28859 59 Ru 0.00130 0.00542 0.00260 60 Ru 0.00312 -0.00846 0.00400 61 Ru 0.00076 -0.01181 1.69841 62 Ru -0.00271 -0.01370 -2.52928 63 Ru -0.00028 0.04682 0.36506 64 Ru 0.01326 -0.07774 -0.34889 65 Ru 0.00019 0.00407 0.00968 66 Ru 0.00223 0.00287 0.00002 67 Ru 0.00041 0.01146 -0.01233 68 O 0.00049 0.00054 0.01161 69 O 0.00065 0.00180 -0.01032 70 O -0.00079 0.00665 -0.00227 71 Ni 0.00004 0.00302 -0.00072 72 Ni -0.00001 0.01089 0.00384 73 Ni 0.00341 0.00091 -0.00750 74 O 0.00121 0.00205 -0.00275 75 H 0.01055 0.03669 -0.00802 Writing to Ni-ACD4-OOH3-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.336 1.336 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 111.117 111.117 0.4% | Hamiltonian: 4.494 0.003 0.0% | Atomic: 0.476 0.004 0.0% | XC Correction: 0.472 0.472 0.0% | Calculate atomic Hamiltonians: 0.056 0.056 0.0% | Communicate: 1.668 1.668 0.0% | Hartree integrate/restrict: 0.038 0.038 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.880 0.399 0.0% | Communicate bwd 0: 0.085 0.085 0.0% | Communicate bwd 1: 0.086 0.086 0.0% | Communicate fwd 0: 0.072 0.072 0.0% | Communicate fwd 1: 0.095 0.095 0.0% | fft: 0.064 0.064 0.0% | fft2: 0.079 0.079 0.0% | XC 3D grid: 1.369 1.369 0.0% | vbar: 0.004 0.004 0.0% | LCAO initialization: 11.547 0.755 0.0% | LCAO eigensolver: 2.516 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.780 1.780 0.0% | Orbital Layouts: 0.725 0.725 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.129 7.129 0.0% | Set positions (LCAO WFS): 1.148 0.924 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.107 0.107 0.0% | mktci: 0.114 0.114 0.0% | Redistribute: 0.004 0.004 0.0% | SCF-cycle: 27095.587 1737.002 6.3% |--| Davidson: 24922.080 4786.632 17.4% |------| Apply hamiltonian: 672.533 672.533 2.4% || Subspace diag: 3600.139 0.184 0.0% | calc_h_matrix: 1439.647 945.618 3.4% || Apply hamiltonian: 494.029 494.029 1.8% || diagonalize: 220.555 220.555 0.8% | rotate_psi: 1939.752 1939.752 7.0% |--| calc. matrices: 10431.313 6983.054 25.3% |---------| Apply hamiltonian: 3448.258 3448.258 12.5% |----| diagonalize: 1606.922 1606.922 5.8% |-| rotate_psi: 3824.542 3824.542 13.9% |-----| Density: 65.792 0.010 0.0% | Atomic density matrices: 7.300 7.300 0.0% | Mix: 3.860 3.860 0.0% | Multipole moments: 0.219 0.219 0.0% | Pseudo density: 54.402 54.391 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 333.688 0.167 0.0% | Atomic: 35.259 0.279 0.0% | XC Correction: 34.979 34.979 0.1% | Calculate atomic Hamiltonians: 4.048 4.048 0.0% | Communicate: 124.258 124.258 0.5% | Hartree integrate/restrict: 2.634 2.634 0.0% | Poisson: 65.406 29.595 0.1% | Communicate bwd 0: 6.887 6.887 0.0% | Communicate bwd 1: 6.305 6.305 0.0% | Communicate fwd 0: 5.374 5.374 0.0% | Communicate fwd 1: 6.843 6.843 0.0% | fft: 4.706 4.706 0.0% | fft2: 5.696 5.696 0.0% | XC 3D grid: 101.631 101.631 0.4% | vbar: 0.284 0.284 0.0% | Orthonormalize: 37.024 0.004 0.0% | calc_s_matrix: 5.813 5.813 0.0% | inverse-cholesky: 18.518 18.518 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 12.688 12.688 0.0% | Set symmetry: 0.001 0.001 0.0% | Other: 338.942 338.942 1.2% | ------------------------------------------------------------------- Total: 27563.028 100.0% Memory usage: 735.52 MiB Date: Thu Oct 20 10:25:08 2022