___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node491.cluster Date: Mon Jun 6 01:55:07 2022 Arch: x86_64 Pid: 29102 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2898506.347428 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 79.79 MiB Calculator: 235.15 MiB Density: 6.66 MiB Arrays: 2.10 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 226.67 MiB Arrays psit_nG: 148.36 MiB Eigensolver: 77.23 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1355 Number of bands in calculation: 422 Bands to converge: occupied states only Number of valence electrons: 690 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 422 bands from LCAO basis set O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198069 0.002389 20.164386 ( 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 -0.002353 0.026811 23.359849 ( 0.0000, 0.0000, 0.0000) 9 O 3.196699 0.006122 22.721800 ( 0.0000, 0.0000, 0.0000) 10 O 1.243180 1.550675 21.415961 ( 0.0000, 0.0000, 0.0000) 11 O 5.150543 1.551159 21.415779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006203 0.068025 25.802117 ( 0.0000, 0.0000, 0.0000) 13 O 4.408976 1.553287 24.665965 ( 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 3.197183 3.102235 20.166184 ( 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 -0.002323 3.074894 23.355935 ( 0.0000, 0.0000, 0.0000) 23 O 3.194326 3.099235 22.716949 ( 0.0000, 0.0000, 0.0000) 24 O 1.246452 4.650609 21.409326 ( 0.0000, 0.0000, 0.0000) 25 O 5.146428 4.649818 21.408119 ( 0.0000, 0.0000, 0.0000) 26 O -0.006875 3.036522 25.798633 ( 0.0000, 0.0000, 0.0000) 27 O 4.411556 4.693776 24.570483 ( 0.0000, 0.0000, 0.0000) 28 O 1.973364 4.693175 24.567800 ( 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 3.197612 6.216370 20.178643 ( 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 -0.003994 6.215502 23.307792 ( 0.0000, 0.0000, 0.0000) 38 O 3.196207 6.216583 22.634194 ( 0.0000, 0.0000, 0.0000) 39 O 1.246571 7.781532 21.411490 ( 0.0000, 0.0000, 0.0000) 40 O 5.146596 7.781765 21.409855 ( 0.0000, 0.0000, 0.0000) 41 O -0.004199 6.213874 25.710175 ( 0.0000, 0.0000, 0.0000) 42 O 4.412422 7.733162 24.577308 ( 0.0000, 0.0000, 0.0000) 43 O 1.975513 7.736166 24.575201 ( 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 -0.001004 -0.003623 21.440412 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197073 1.551494 21.456403 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193766 -0.038325 24.850432 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004328 1.551081 24.734524 ( 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 -0.000950 3.107867 21.438765 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196541 4.656311 21.444521 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192947 3.139487 24.848697 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001334 6.215787 21.450499 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196914 7.776331 21.445333 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193161 6.212502 24.932389 ( 0.0000, 0.0000, 0.0000) 69 O 3.180956 6.199896 26.607904 ( 0.0000, 0.0000, 0.0000) 70 O 3.191468 3.156227 26.540385 ( 0.0000, 0.0000, 0.0000) 71 O 3.199233 -0.045612 26.542346 ( 0.0000, 0.0000, 0.0000) 72 O 1.979615 1.552031 24.670259 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003779 7.732560 24.575929 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.004429 4.695890 24.573062 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:57:13 +0.45 +inf -666.707413 3 1 +0.0522 iter: 2 01:58:13 +0.30 -1.08 -1135.707268 3 1 +0.4144 iter: 3 01:59:13 -0.08 -0.85 -652.731386 38 1 +1.1656 iter: 4 02:00:13 -0.84 -1.10 -568.784867 37 1 +0.5812 iter: 5 02:01:13 -0.58 -1.25 -662.341997 36 1 +2.2181 iter: 6 02:02:13 -0.60 -1.11 -590.540203 30 1 +0.1133 iter: 7 02:03:13 -1.21 -1.25 -541.539433 33 1 +1.2739 iter: 8 02:04:12 -1.23 -1.41 -540.111095 37 1 +2.1058 iter: 9 02:05:12 -1.64 -1.41 -534.868313 4 1 +1.7318 iter: 10 02:06:12 -1.78 -1.46 -528.959688 35 1 +1.8563 iter: 11 02:07:12 -1.92 -1.54 -536.107568 4 1 +1.9707 iter: 12 02:08:12 -1.43 -1.47 -580.439998 3 1 +0.0615 iter: 13 02:09:12 -1.39 -1.27 -530.950892 37 1 +1.7433 iter: 14 02:10:12 -2.14 -1.58 -528.956014 3 1 +1.8259 iter: 15 02:11:12 -1.96 -1.68 -531.640131 3 1 +2.0021 iter: 16 02:12:12 -2.24 -1.66 -527.430590 4 1 +1.8891 iter: 17 02:13:11 -2.18 -1.79 -527.414938 4 1 +1.8868 iter: 18 02:14:11 -2.15 -2.00 -530.666529 4 1 +1.5401 iter: 19 02:15:11 -2.73 -1.72 -527.234998 3 1 +1.4532 iter: 20 02:16:11 -2.69 -2.04 -527.417151 3 1 +1.6656 iter: 21 02:17:12 -2.77 -2.08 -527.299146 4 1 +1.8608 iter: 22 02:18:12 -3.09 -2.20 -527.450967 3 1 +2.0422 iter: 23 02:19:12 -3.14 -2.16 -526.856167 2 1 +1.9918 iter: 24 02:20:12 -3.90 -2.29 -526.844909 3 1 +1.9053 iter: 25 02:21:13 -3.61 -2.33 -527.061056 3 1 +1.5462 iter: 26 02:22:13 -3.36 -2.19 -526.902971 3 1 +1.4224 iter: 27 02:23:13 -3.61 -2.40 -526.929511 3 1 +1.4473 iter: 28 02:24:13 -3.78 -2.46 -526.858058 3 1 +1.3384 iter: 29 02:25:13 -3.91 -2.49 -526.838418 3 1 +1.2967 iter: 30 02:26:13 -3.79 -2.70 -527.063707 3 1 +1.4330 iter: 31 02:27:13 -3.94 -2.41 -526.913986 3 1 +1.4623 iter: 32 02:28:13 -4.27 -2.64 -526.903360 3 1 +1.4767 iter: 33 02:29:13 -4.48 -2.62 -526.946259 3 1 +1.4781 iter: 34 02:30:13 -4.22 -2.55 -526.832664 3 1 +1.2871 iter: 35 02:31:13 -4.06 -2.87 -526.851173 3 1 +1.1633 iter: 36 02:32:13 -4.04 -2.96 -526.854407 3 1 +1.1076 iter: 37 02:33:13 -4.40 -2.84 -526.850311 3 1 +1.0996 iter: 38 02:34:13 -4.78 -2.89 -526.859797 2 1 +1.0847 iter: 39 02:35:13 -4.93 -2.98 -526.866928 3 1 +1.0926 iter: 40 02:36:13 -4.37 -2.88 -526.870334 3 1 +1.1418 iter: 41 02:37:13 -4.39 -2.91 -526.867696 3 1 +1.1265 iter: 42 02:38:13 -4.60 -2.99 -526.870269 3 1 +1.1125 iter: 43 02:39:13 -3.95 -3.03 -527.121585 3 1 +0.9979 iter: 44 02:40:13 -3.85 -2.31 -526.861617 3 1 +0.9332 iter: 45 02:41:13 -4.71 -3.11 -526.861737 2 1 +0.9267 iter: 46 02:42:13 -4.51 -3.06 -526.867523 3 1 +0.9149 iter: 47 02:43:13 -4.62 -3.37 -526.866542 3 1 +0.8871 iter: 48 02:44:13 -5.09 -3.24 -526.864911 3 1 +0.8790 iter: 49 02:45:13 -5.47 -3.49 -526.865901 2 1 +0.8770 iter: 50 02:46:13 -5.69 -3.47 -526.866219 2 1 +0.8749 iter: 51 02:47:13 -5.58 -3.58 -526.872350 2 1 +0.8622 iter: 52 02:48:13 -5.70 -3.55 -526.866611 2 1 +0.8488 iter: 53 02:49:13 -5.41 -3.49 -526.875799 3 1 +0.7971 iter: 54 02:50:13 -5.21 -3.77 -526.880946 2 1 +0.7330 iter: 55 02:51:13 -5.38 -3.81 -526.880634 2 1 +0.7147 iter: 56 02:52:13 -5.50 -3.91 -526.882164 2 1 +0.6897 iter: 57 02:53:13 -5.79 -4.00 -526.881433 2 1 +0.6772 iter: 58 02:54:13 -6.04 -4.18 -526.882837 2 1 +0.6673 iter: 59 02:55:13 -6.43 -4.10 -526.882411 2 1 +0.6665 iter: 60 02:56:13 -6.43 -4.11 -526.883779 2 1 +0.6498 iter: 61 02:57:13 -6.29 -4.10 -526.884778 2 1 +0.6350 iter: 62 02:58:13 -6.47 -4.17 -526.885094 2 1 +0.6286 iter: 63 02:59:13 -6.54 -4.13 -526.882063 2 1 +0.6345 iter: 64 03:00:13 -6.72 -3.92 -526.884222 2 1 +0.6314 iter: 65 03:01:13 -7.24 -4.11 -526.883516 2 1 +0.6369 iter: 66 03:02:13 -7.16 -4.09 -526.884381 2 1 +0.6305 iter: 67 03:03:13 -6.19 -4.12 -526.887225 2 1 +0.6023 iter: 68 03:04:13 -6.13 -4.23 -526.887552 2 1 +0.5900 iter: 69 03:05:13 -5.89 -4.24 -526.890164 2 1 +0.5560 iter: 70 03:06:13 -5.73 -4.30 -526.892029 2 1 +0.5382 iter: 71 03:07:13 -5.29 -4.09 -526.896551 2 1 +0.4617 iter: 72 03:08:13 -5.20 -4.17 -526.898799 2 1 +0.4369 iter: 73 03:09:13 -5.37 -4.32 -526.899814 2 1 +0.4172 iter: 74 03:10:13 -5.77 -4.32 -526.897924 2 1 +0.4359 iter: 75 03:11:13 -5.97 -4.14 -526.896783 2 1 +0.4526 iter: 76 03:12:13 -6.30 -4.12 -526.895449 2 1 +0.4615 iter: 77 03:13:13 -6.55 -4.24 -526.896088 2 1 +0.4511 iter: 78 03:14:13 -5.18 -4.14 -526.904256 2 1 +0.3611 iter: 79 03:15:13 -5.15 -4.37 -526.907690 2 1 +0.3182 iter: 80 03:16:13 -5.37 -4.29 -526.904977 2 1 +0.3392 iter: 81 03:17:13 -5.62 -4.14 -526.907997 2 1 +0.3083 iter: 82 03:18:13 -5.37 -4.05 -526.912432 2 1 +0.2645 iter: 83 03:19:13 -5.60 -4.08 -526.909931 2 1 +0.2747 iter: 84 03:20:13 -5.32 -4.26 -526.914694 2 1 +0.2155 iter: 85 03:21:13 -4.86 -4.33 -526.919163 2 1 +0.1431 iter: 86 03:22:13 -5.05 -4.35 -526.919952 2 1 +0.1285 iter: 87 03:23:13 -5.16 -4.19 -526.921388 2 1 +0.1051 iter: 88 03:24:13 -5.68 -4.27 -526.921072 2 1 +0.1083 iter: 89 03:25:13 -5.60 -4.22 -526.919195 2 1 +0.1427 iter: 90 03:26:13 -5.44 -4.17 -526.922697 2 1 +0.1082 iter: 91 03:27:13 -5.79 -4.12 -526.922727 2 1 +0.1019 iter: 92 03:28:13 -5.98 -4.19 -526.923465 2 1 +0.0953 iter: 93 03:29:13 -5.72 -4.18 -526.923346 2 1 +0.0640 iter: 94 03:30:13 -5.76 -4.08 -526.924825 2 1 +0.0581 iter: 95 03:31:13 -5.94 -4.35 -526.924542 2 1 +0.0498 iter: 96 03:32:13 -6.14 -4.35 -526.925244 2 1 +0.0426 iter: 97 03:33:13 -6.25 -4.42 -526.925142 2 1 +0.0355 iter: 98 03:34:13 -6.61 -4.39 -526.925533 2 1 +0.0400 iter: 99 03:35:13 -7.09 -4.39 -526.925671 2 1 +0.0391 iter: 100 03:36:13 -6.41 -4.46 -526.925958 2 1 +0.0409 iter: 101 03:37:13 -6.62 -4.60 -526.925657 2 1 +0.0433 iter: 102 03:38:13 -6.94 -4.69 -526.926176 2 1 +0.0432 iter: 103 03:39:13 -7.21 -4.44 -526.926101 2 1 +0.0452 iter: 104 03:40:13 -7.39 -4.64 -526.926063 2 1 +0.0459 iter: 105 03:41:13 -7.53 -4.57 -526.926048 2 1 +0.0466 Converged after 105 iterations. Dipole moment: (-57.015488, -50.254979, -0.442230) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.034501) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003113) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, 0.000710) 3 O ( 0.000000, 0.000000, 0.000712) 4 O ( 0.000000, 0.000000, 0.000358) 5 O ( 0.000000, 0.000000, -0.005083) 6 O ( 0.000000, 0.000000, 0.000373) 7 O ( 0.000000, 0.000000, 0.000371) 8 O ( 0.000000, 0.000000, 0.018095) 9 O ( 0.000000, 0.000000, 0.001706) 10 O ( 0.000000, 0.000000, 0.004584) 11 O ( 0.000000, 0.000000, 0.004562) 12 O ( 0.000000, 0.000000, -0.185859) 13 O ( 0.000000, 0.000000, -0.011166) 14 O ( 0.000000, 0.000000, 0.003062) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, 0.001583) 17 O ( 0.000000, 0.000000, 0.001584) 18 O ( 0.000000, 0.000000, 0.000360) 19 O ( 0.000000, 0.000000, -0.005149) 20 O ( 0.000000, 0.000000, 0.000021) 21 O ( 0.000000, 0.000000, 0.000022) 22 O ( 0.000000, 0.000000, 0.018284) 23 O ( 0.000000, 0.000000, 0.001673) 24 O ( 0.000000, 0.000000, 0.000137) 25 O ( 0.000000, 0.000000, 0.000187) 26 O ( 0.000000, 0.000000, -0.183870) 27 O ( 0.000000, 0.000000, 0.002727) 28 O ( 0.000000, 0.000000, 0.002530) 29 O ( 0.000000, 0.000000, 0.002201) 30 O ( 0.000000, 0.000000, 0.000397) 31 O ( 0.000000, 0.000000, 0.001588) 32 O ( 0.000000, 0.000000, 0.001587) 33 O ( 0.000000, 0.000000, 0.000645) 34 O ( 0.000000, 0.000000, 0.001747) 35 O ( 0.000000, 0.000000, 0.000009) 36 O ( 0.000000, 0.000000, 0.000005) 37 O ( 0.000000, 0.000000, 0.030690) 38 O ( 0.000000, 0.000000, 0.004049) 39 O ( 0.000000, 0.000000, 0.000183) 40 O ( 0.000000, 0.000000, 0.000261) 41 O ( 0.000000, 0.000000, 0.063807) 42 O ( 0.000000, 0.000000, 0.003196) 43 O ( 0.000000, 0.000000, 0.002981) 44 O ( 0.000000, 0.000000, -0.001888) 45 O ( 0.000000, 0.000000, -0.001988) 46 O ( 0.000000, 0.000000, -0.007929) 47 Ru ( 0.000000, 0.000000, 0.015826) 48 Ru ( 0.000000, 0.000000, 0.016994) 49 Ru ( 0.000000, 0.000000, -0.002152) 50 Ru ( 0.000000, 0.000000, -0.032199) 51 Ru ( 0.000000, 0.000000, 0.094678) 52 Ru ( 0.000000, 0.000000, -0.003438) 53 Ru ( 0.000000, 0.000000, 0.068975) 54 Ru ( 0.000000, 0.000000, -0.877415) 55 Ru ( 0.000000, 0.000000, 0.015677) 56 Ru ( 0.000000, 0.000000, -0.028565) 57 Ru ( 0.000000, 0.000000, -0.002049) 58 Ru ( 0.000000, 0.000000, -0.010786) 59 Ru ( 0.000000, 0.000000, 0.093792) 60 Ru ( 0.000000, 0.000000, 0.044030) 61 Ru ( 0.000000, 0.000000, 0.067796) 62 Ru ( 0.000000, 0.000000, 0.037185) 63 Ru ( 0.000000, 0.000000, -0.027863) 64 Ru ( 0.000000, 0.000000, -0.004717) 65 Ru ( 0.000000, 0.000000, -0.010508) 66 Ru ( 0.000000, 0.000000, -0.095898) 67 Ru ( 0.000000, 0.000000, 0.044728) 68 Ru ( 0.000000, 0.000000, 0.057873) 69 O ( 0.000000, 0.000000, 0.029107) 70 O ( 0.000000, 0.000000, 0.034833) 71 O ( 0.000000, 0.000000, 0.035499) 72 O ( 0.000000, 0.000000, -0.010946) 73 Ni ( 0.000000, 0.000000, 0.408403) 74 Ni ( 0.000000, 0.000000, 0.397527) Energy contributions relative to reference atoms: (reference = -2898506.347428) Kinetic: +386.197570 Potential: -549.027691 External: +0.000000 XC: -387.759275 Entropy (-ST): -1.816225 Local: +24.571461 -------------------------- Free energy: -527.834161 Extrapolated: -526.926048 Dipole-layer corrected work functions: 5.686286, 7.027972 eV Spin contamination: 1.856942 electrons Fermi level: -6.35713 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.45867 0.24469 -6.45514 0.24237 0 344 -6.44529 0.23572 -6.42462 0.22087 0 345 -6.41843 0.21621 -6.32030 0.13632 0 346 -6.29926 0.11975 -6.31388 0.13118 1 343 -6.42514 0.22126 -6.43622 0.22934 1 344 -6.37557 0.18199 -6.37432 0.18095 1 345 -6.33857 0.15124 -6.35832 0.16766 1 346 -6.29709 0.11808 -6.31329 0.13071 No gap Forces in eV/Ang: 0 O 0.00000 0.01419 -0.36923 1 O -0.00049 -0.01257 0.45574 2 O -0.46050 -0.00010 -0.66563 3 O 0.46052 -0.00004 -0.66558 4 O -0.00669 0.00758 0.01799 5 O -0.00103 0.07673 0.40322 6 O -0.00574 -0.00020 -0.06909 7 O 0.00578 -0.00097 -0.06924 8 O 0.00639 -0.11741 -0.06980 9 O -0.00362 -0.00242 0.00553 10 O 0.01676 0.00021 0.00333 11 O -0.01082 -0.00157 0.00450 12 O 0.00266 0.00545 0.11044 13 O -0.05635 -0.00258 -0.04835 14 O -0.00009 -0.01714 -0.36888 15 O 0.00022 0.01393 0.45585 16 O -0.45939 -0.00335 -0.66396 17 O 0.45944 -0.00336 -0.66401 18 O -0.00272 0.00178 0.01605 19 O -0.00066 -0.09403 0.39508 20 O -0.03545 -0.00791 -0.03554 21 O 0.03513 -0.00766 -0.03624 22 O 0.00375 0.13887 -0.04612 23 O 0.00168 -0.00199 0.00679 24 O -0.01858 -0.00583 0.01230 25 O 0.01608 -0.00479 0.01568 26 O 0.00336 0.01792 0.13223 27 O -0.03906 0.01776 0.00468 28 O 0.05403 0.00551 0.00834 29 O 0.00013 0.00017 -0.35454 30 O 0.00023 -0.00108 0.48572 31 O -0.45950 0.00346 -0.66423 32 O 0.45945 0.00338 -0.66426 33 O -0.00507 0.00196 0.01113 34 O -0.00147 -0.00122 0.49993 35 O -0.03292 0.00407 -0.03953 36 O 0.03310 0.00458 -0.03879 37 O -0.00008 -0.00412 -0.09395 38 O -0.00266 -0.00387 -0.00019 39 O -0.01701 0.00565 0.00567 40 O 0.01686 0.00929 0.01213 41 O 0.00211 0.00499 -0.00109 42 O -0.05591 -0.01121 0.00410 43 O 0.05367 -0.00747 -0.00304 44 O -0.00003 0.00193 1.41457 45 O 0.00001 -0.00121 1.41315 46 O 0.00008 0.00035 1.40713 47 Ru -0.00000 0.00226 1.65395 48 Ru 0.00002 0.00102 -2.38012 49 Ru 0.00154 0.01950 0.33208 50 Ru 0.00043 0.00031 -0.30372 51 Ru 0.00151 0.00028 -0.00868 52 Ru -0.00215 0.00004 0.01328 53 Ru 0.00539 -0.06665 0.07501 54 Ru 0.01027 0.01427 0.03904 55 Ru 0.00001 -0.00255 1.65330 56 Ru -0.00035 0.01301 -2.35908 57 Ru -0.00062 -0.02960 0.34231 58 Ru 0.00020 0.03838 -0.33885 59 Ru 0.00117 0.00765 -0.00894 60 Ru -0.00414 0.00559 0.00373 61 Ru -0.00077 0.07783 0.07419 62 Ru 0.00003 0.00010 1.65066 63 Ru 0.00008 -0.01400 -2.36184 64 Ru -0.00008 0.00188 0.35949 65 Ru -0.00024 -0.03480 -0.33658 66 Ru 0.00361 -0.00046 -0.01538 67 Ru -0.00374 -0.00166 0.01057 68 Ru -0.00203 0.01351 0.01739 69 O 0.00236 0.00795 -0.02858 70 O -0.00874 0.00417 -0.01284 71 O 0.00059 0.01004 -0.01418 72 O 0.06022 -0.00768 -0.07878 73 Ni 0.00024 -0.00499 0.00232 74 Ni 0.00405 0.00177 0.00988 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197974 0.002498 20.164643 ( 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 -0.002262 0.025134 23.358852 ( 0.0000, 0.0000, 0.0000) 9 O 3.196648 0.006088 22.721879 ( 0.0000, 0.0000, 0.0000) 10 O 1.243420 1.550678 21.416009 ( 0.0000, 0.0000, 0.0000) 11 O 5.150388 1.551136 21.415843 ( 0.0000, 0.0000, 0.0000) 12 O -0.006165 0.068103 25.803695 ( 0.0000, 0.0000, 0.0000) 13 O 4.408171 1.553250 24.665274 ( 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 3.197144 3.102261 20.166413 ( 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 -0.002269 3.076878 23.355276 ( 0.0000, 0.0000, 0.0000) 23 O 3.194350 3.099207 22.717046 ( 0.0000, 0.0000, 0.0000) 24 O 1.246186 4.650526 21.409501 ( 0.0000, 0.0000, 0.0000) 25 O 5.146658 4.649750 21.408343 ( 0.0000, 0.0000, 0.0000) 26 O -0.006827 3.036779 25.800522 ( 0.0000, 0.0000, 0.0000) 27 O 4.410998 4.694030 24.570550 ( 0.0000, 0.0000, 0.0000) 28 O 1.974136 4.693254 24.567919 ( 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 3.197540 6.216398 20.178802 ( 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 -0.003995 6.215443 23.306449 ( 0.0000, 0.0000, 0.0000) 38 O 3.196169 6.216527 22.634191 ( 0.0000, 0.0000, 0.0000) 39 O 1.246328 7.781613 21.411571 ( 0.0000, 0.0000, 0.0000) 40 O 5.146836 7.781898 21.410028 ( 0.0000, 0.0000, 0.0000) 41 O -0.004169 6.213945 25.710160 ( 0.0000, 0.0000, 0.0000) 42 O 4.411623 7.733001 24.577367 ( 0.0000, 0.0000, 0.0000) 43 O 1.976280 7.736060 24.575158 ( 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 -0.000982 -0.003619 21.440288 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197042 1.551494 21.456593 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193843 -0.039278 24.851503 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004181 1.551285 24.735082 ( 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 -0.000934 3.107976 21.438637 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196481 4.656391 21.444574 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192936 3.140598 24.849757 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001282 6.215781 21.450279 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196861 7.776308 21.445484 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193132 6.212695 24.932637 ( 0.0000, 0.0000, 0.0000) 69 O 3.180990 6.200009 26.607496 ( 0.0000, 0.0000, 0.0000) 70 O 3.191343 3.156286 26.540201 ( 0.0000, 0.0000, 0.0000) 71 O 3.199242 -0.045469 26.542143 ( 0.0000, 0.0000, 0.0000) 72 O 1.980475 1.551921 24.669134 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003775 7.732489 24.575963 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.004371 4.695916 24.573203 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:43:32 -3.96 +inf -527.018604 3 1 +0.0564 iter: 2 03:44:33 -2.42 -2.54 -541.114436 3 1 +0.5537 iter: 3 03:45:33 -2.68 -1.56 -527.411706 4 1 +0.3379 iter: 4 03:46:34 -3.01 -2.30 -526.934429 3 1 +0.1406 iter: 5 03:47:34 -3.52 -3.12 -526.934482 3 1 +0.0561 iter: 6 03:48:35 -3.94 -3.44 -526.937426 3 1 +0.0263 iter: 7 03:49:35 -4.37 -3.57 -526.930194 3 1 +0.0369 iter: 8 03:50:35 -4.97 -3.75 -526.930423 2 1 +0.0336 iter: 9 03:51:36 -5.22 -3.71 -526.926967 2 1 +0.0334 iter: 10 03:52:36 -5.87 -3.88 -526.928854 2 1 +0.0287 iter: 11 03:53:37 -6.23 -4.14 -526.929945 2 1 +0.0281 iter: 12 03:54:37 -6.69 -3.98 -526.929273 2 1 +0.0279 iter: 13 03:55:37 -6.99 -4.00 -526.929499 2 1 +0.0272 iter: 14 03:56:37 -6.75 -4.01 -526.928059 2 1 +0.0233 iter: 15 03:57:37 -6.77 -4.28 -526.928723 2 1 +0.0198 iter: 16 03:58:37 -7.22 -4.37 -526.928365 2 1 +0.0170 iter: 17 03:59:37 -6.94 -4.51 -526.928356 2 1 +0.0135 iter: 18 04:00:37 -6.91 -4.77 -526.928751 2 1 +0.0096 iter: 19 04:01:37 -7.26 -4.64 -526.928427 2 1 +0.0073 iter: 20 04:02:37 -7.45 -4.83 -526.928553 2 1 +0.0052 Converged after 20 iterations. Dipole moment: (-57.040735, -50.095497, -0.440726) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.013281) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003126) 1 O ( 0.000000, 0.000000, -0.000552) 2 O ( 0.000000, 0.000000, 0.001135) 3 O ( 0.000000, 0.000000, 0.001137) 4 O ( 0.000000, 0.000000, 0.000318) 5 O ( 0.000000, 0.000000, -0.005598) 6 O ( 0.000000, 0.000000, 0.000365) 7 O ( 0.000000, 0.000000, 0.000362) 8 O ( 0.000000, 0.000000, 0.019665) 9 O ( 0.000000, 0.000000, 0.002468) 10 O ( 0.000000, 0.000000, 0.005027) 11 O ( 0.000000, 0.000000, 0.005005) 12 O ( 0.000000, 0.000000, -0.187470) 13 O ( 0.000000, 0.000000, -0.010869) 14 O ( 0.000000, 0.000000, 0.003074) 15 O ( 0.000000, 0.000000, -0.000550) 16 O ( 0.000000, 0.000000, 0.002265) 17 O ( 0.000000, 0.000000, 0.002267) 18 O ( 0.000000, 0.000000, 0.000312) 19 O ( 0.000000, 0.000000, -0.005658) 20 O ( 0.000000, 0.000000, 0.000056) 21 O ( 0.000000, 0.000000, 0.000057) 22 O ( 0.000000, 0.000000, 0.019850) 23 O ( 0.000000, 0.000000, 0.002438) 24 O ( 0.000000, 0.000000, 0.000634) 25 O ( 0.000000, 0.000000, 0.000689) 26 O ( 0.000000, 0.000000, -0.185578) 27 O ( 0.000000, 0.000000, 0.003060) 28 O ( 0.000000, 0.000000, 0.002871) 29 O ( 0.000000, 0.000000, 0.002504) 30 O ( 0.000000, 0.000000, -0.000109) 31 O ( 0.000000, 0.000000, 0.002269) 32 O ( 0.000000, 0.000000, 0.002269) 33 O ( 0.000000, 0.000000, 0.000396) 34 O ( 0.000000, 0.000000, 0.001514) 35 O ( 0.000000, 0.000000, 0.000044) 36 O ( 0.000000, 0.000000, 0.000039) 37 O ( 0.000000, 0.000000, 0.031457) 38 O ( 0.000000, 0.000000, 0.004839) 39 O ( 0.000000, 0.000000, 0.000691) 40 O ( 0.000000, 0.000000, 0.000769) 41 O ( 0.000000, 0.000000, 0.068143) 42 O ( 0.000000, 0.000000, 0.003559) 43 O ( 0.000000, 0.000000, 0.003351) 44 O ( 0.000000, 0.000000, -0.004490) 45 O ( 0.000000, 0.000000, -0.004633) 46 O ( 0.000000, 0.000000, -0.012967) 47 Ru ( 0.000000, 0.000000, 0.022253) 48 Ru ( 0.000000, 0.000000, 0.018329) 49 Ru ( 0.000000, 0.000000, 0.000124) 50 Ru ( 0.000000, 0.000000, -0.040355) 51 Ru ( 0.000000, 0.000000, 0.113144) 52 Ru ( 0.000000, 0.000000, -0.006454) 53 Ru ( 0.000000, 0.000000, 0.065008) 54 Ru ( 0.000000, 0.000000, -0.884438) 55 Ru ( 0.000000, 0.000000, 0.022140) 56 Ru ( 0.000000, 0.000000, -0.049015) 57 Ru ( 0.000000, 0.000000, 0.000256) 58 Ru ( 0.000000, 0.000000, -0.013669) 59 Ru ( 0.000000, 0.000000, 0.111974) 60 Ru ( 0.000000, 0.000000, 0.045537) 61 Ru ( 0.000000, 0.000000, 0.063602) 62 Ru ( 0.000000, 0.000000, 0.051550) 63 Ru ( 0.000000, 0.000000, -0.047972) 64 Ru ( 0.000000, 0.000000, -0.004311) 65 Ru ( 0.000000, 0.000000, -0.013389) 66 Ru ( 0.000000, 0.000000, -0.096732) 67 Ru ( 0.000000, 0.000000, 0.046381) 68 Ru ( 0.000000, 0.000000, 0.054952) 69 O ( 0.000000, 0.000000, 0.028138) 70 O ( 0.000000, 0.000000, 0.031923) 71 O ( 0.000000, 0.000000, 0.032689) 72 O ( 0.000000, 0.000000, -0.010649) 73 Ni ( 0.000000, 0.000000, 0.415497) 74 Ni ( 0.000000, 0.000000, 0.403557) Energy contributions relative to reference atoms: (reference = -2898506.347428) Kinetic: +386.500955 Potential: -549.274879 External: +0.000000 XC: -387.800721 Entropy (-ST): -1.815358 Local: +24.553770 -------------------------- Free energy: -527.836232 Extrapolated: -526.928553 Dipole-layer corrected work functions: 5.686205, 7.023329 eV Spin contamination: 1.959050 electrons Fermi level: -6.35477 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.45876 0.24628 -6.45293 0.24248 0 344 -6.44110 0.23445 -6.42641 0.22394 0 345 -6.40998 0.21154 -6.31623 0.13494 0 346 -6.29613 0.11916 -6.31366 0.13289 1 343 -6.41698 0.21690 -6.43832 0.23251 1 344 -6.37403 0.18267 -6.37274 0.18160 1 345 -6.33434 0.14970 -6.35529 0.16711 1 346 -6.29704 0.11985 -6.31419 0.13331 No gap Forces in eV/Ang: 0 O 0.00001 0.01431 -0.37131 1 O -0.00044 -0.01219 0.45677 2 O -0.45993 -0.00010 -0.66333 3 O 0.45994 -0.00004 -0.66327 4 O -0.00641 0.00677 0.01491 5 O -0.00105 0.07833 0.40104 6 O -0.00612 -0.00018 -0.06908 7 O 0.00613 -0.00090 -0.06945 8 O 0.00593 -0.11023 -0.04833 9 O -0.00313 -0.00394 -0.00157 10 O 0.01336 0.00083 0.00506 11 O -0.00828 -0.00129 0.00598 12 O 0.00142 0.01832 0.08817 13 O -0.03441 -0.00142 -0.04628 14 O -0.00008 -0.01715 -0.37099 15 O 0.00023 0.01359 0.45674 16 O -0.45894 -0.00327 -0.66173 17 O 0.45898 -0.00327 -0.66178 18 O -0.00265 0.00204 0.01353 19 O -0.00068 -0.09542 0.39366 20 O -0.03546 -0.00787 -0.03544 21 O 0.03512 -0.00763 -0.03628 22 O 0.00554 0.12499 -0.02600 23 O 0.00201 -0.00049 0.00030 24 O -0.01321 -0.00342 0.00469 25 O 0.01144 -0.00294 0.00832 26 O 0.00134 0.00538 0.11052 27 O -0.03671 0.01446 0.00567 28 O 0.05081 0.00483 0.00869 29 O 0.00012 0.00007 -0.35595 30 O 0.00025 -0.00106 0.48769 31 O -0.45902 0.00337 -0.66200 32 O 0.45898 0.00330 -0.66202 33 O -0.00524 0.00185 0.00843 34 O -0.00155 -0.00127 0.49915 35 O -0.03298 0.00414 -0.03926 36 O 0.03312 0.00461 -0.03879 37 O 0.00016 -0.00381 -0.07881 38 O -0.00293 -0.00329 -0.00136 39 O -0.01190 0.00368 -0.00194 40 O 0.01239 0.00765 0.00479 41 O 0.00268 0.00473 -0.00572 42 O -0.04988 -0.00767 0.00472 43 O 0.04883 -0.00659 -0.00205 44 O -0.00003 0.00164 1.41357 45 O 0.00002 -0.00091 1.41213 46 O 0.00008 0.00032 1.40521 47 Ru 0.00000 0.00241 1.65630 48 Ru -0.00000 0.00102 -2.37784 49 Ru 0.00138 0.01919 0.33363 50 Ru 0.00041 0.00022 -0.30597 51 Ru 0.00095 0.00046 -0.01030 52 Ru -0.00084 0.00073 0.01626 53 Ru 0.00398 -0.03569 0.01965 54 Ru 0.00723 0.01101 0.03267 55 Ru 0.00001 -0.00267 1.65567 56 Ru -0.00036 0.01302 -2.35823 57 Ru -0.00064 -0.02927 0.34352 58 Ru 0.00015 0.03814 -0.34140 59 Ru 0.00025 0.00492 -0.00841 60 Ru -0.00253 0.00053 0.00435 61 Ru 0.00171 0.04469 0.01881 62 Ru 0.00004 0.00009 1.65252 63 Ru 0.00005 -0.01404 -2.36098 64 Ru -0.00013 0.00193 0.36031 65 Ru -0.00026 -0.03444 -0.33907 66 Ru 0.00147 0.00011 -0.02362 67 Ru -0.00228 0.00211 0.00833 68 Ru -0.00036 0.00865 -0.00851 69 O 0.00200 0.00765 0.00305 70 O -0.00957 0.00028 0.02734 71 O 0.00025 0.01478 0.02742 72 O 0.03728 -0.00446 -0.06905 73 Ni 0.00047 -0.00523 -0.00183 74 Ni 0.00392 0.00394 0.00627 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197489 0.003018 20.165813 ( 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 -0.001810 0.016753 23.354868 ( 0.0000, 0.0000, 0.0000) 9 O 3.196405 0.005819 22.721881 ( 0.0000, 0.0000, 0.0000) 10 O 1.244478 1.550730 21.416359 ( 0.0000, 0.0000, 0.0000) 11 O 5.149725 1.551035 21.416266 ( 0.0000, 0.0000, 0.0000) 12 O -0.006037 0.069258 25.810678 ( 0.0000, 0.0000, 0.0000) 13 O 4.405222 1.553124 24.661772 ( 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 3.196944 3.102409 20.167470 ( 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 -0.001884 3.086478 23.352988 ( 0.0000, 0.0000, 0.0000) 23 O 3.194495 3.099145 22.717178 ( 0.0000, 0.0000, 0.0000) 24 O 1.245106 4.650229 21.409981 ( 0.0000, 0.0000, 0.0000) 25 O 5.147593 4.649498 21.409090 ( 0.0000, 0.0000, 0.0000) 26 O -0.006693 3.037393 25.809170 ( 0.0000, 0.0000, 0.0000) 27 O 4.408207 4.695169 24.570958 ( 0.0000, 0.0000, 0.0000) 28 O 1.977997 4.693628 24.568565 ( 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 3.197150 6.216538 20.179480 ( 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 -0.003988 6.215152 23.300288 ( 0.0000, 0.0000, 0.0000) 38 O 3.195954 6.216271 22.634109 ( 0.0000, 0.0000, 0.0000) 39 O 1.245350 7.781922 21.411554 ( 0.0000, 0.0000, 0.0000) 40 O 5.147841 7.782499 21.410511 ( 0.0000, 0.0000, 0.0000) 41 O -0.003978 6.214304 25.709809 ( 0.0000, 0.0000, 0.0000) 42 O 4.407784 7.732367 24.577710 ( 0.0000, 0.0000, 0.0000) 43 O 1.980020 7.735551 24.574987 ( 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 -0.000902 -0.003588 21.439544 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196957 1.551537 21.457761 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194165 -0.042474 24.853910 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003588 1.552165 24.737637 ( 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 -0.000899 3.108391 21.437998 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196265 4.656516 21.444889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193022 3.144507 24.852102 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001136 6.215779 21.448648 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196665 7.776402 21.446146 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193077 6.213426 24.932437 ( 0.0000, 0.0000, 0.0000) 69 O 3.181145 6.200587 26.607191 ( 0.0000, 0.0000, 0.0000) 70 O 3.190640 3.156373 26.541571 ( 0.0000, 0.0000, 0.0000) 71 O 3.199266 -0.044441 26.543495 ( 0.0000, 0.0000, 0.0000) 72 O 1.983656 1.551533 24.663795 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003744 7.732101 24.575896 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.004075 4.696174 24.573734 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:04:59 -2.89 +inf -527.021975 3 1 -0.0258 iter: 2 04:06:00 -2.53 -2.62 -536.150178 3 1 +0.4330 iter: 3 04:07:01 -2.68 -1.66 -527.067587 3 1 +0.2196 iter: 4 04:08:01 -3.09 -2.59 -526.920494 3 1 +0.0210 iter: 5 04:09:02 -3.60 -3.21 -526.942965 3 1 -0.0547 iter: 6 04:10:02 -4.07 -2.91 -526.934342 3 1 -0.0759 iter: 7 04:11:02 -4.59 -3.38 -526.932806 3 1 -0.0743 iter: 8 04:12:02 -4.90 -3.55 -526.939704 3 1 -0.0682 iter: 9 04:13:02 -5.19 -3.35 -526.928749 3 1 -0.0699 iter: 10 04:14:03 -5.71 -3.60 -526.933449 3 1 -0.0738 iter: 11 04:15:03 -5.77 -3.70 -526.935101 2 1 -0.0767 iter: 12 04:16:03 -5.58 -3.57 -526.931604 2 1 -0.0907 iter: 13 04:17:03 -5.65 -3.56 -526.930311 3 1 -0.1022 iter: 14 04:18:03 -6.00 -3.74 -526.931064 2 1 -0.1113 iter: 15 04:19:03 -5.94 -3.94 -526.931831 2 1 -0.1209 iter: 16 04:20:04 -6.18 -4.10 -526.933304 2 1 -0.1281 iter: 17 04:21:04 -6.64 -4.08 -526.932857 2 1 -0.1325 iter: 18 04:22:04 -6.89 -4.24 -526.932504 2 1 -0.1342 iter: 19 04:23:05 -7.39 -4.24 -526.932443 2 1 -0.1347 iter: 20 04:24:05 -7.40 -4.24 -526.932005 2 1 -0.1388 iter: 21 04:25:05 -7.03 -4.34 -526.932833 2 1 -0.1469 iter: 22 04:26:05 -6.67 -4.38 -526.932796 2 1 -0.1617 iter: 23 04:27:05 -6.61 -4.43 -526.933188 2 1 -0.1754 iter: 24 04:28:06 -6.68 -4.35 -526.933683 2 1 -0.1869 iter: 25 04:29:06 -6.60 -4.68 -526.933966 2 1 -0.2053 iter: 26 04:30:06 -6.36 -4.37 -526.934958 1 1 -0.2269 iter: 27 04:31:06 -6.34 -4.88 -526.935438 2 1 -0.2435 iter: 28 04:32:06 -6.54 -4.70 -526.935141 2 1 -0.2472 iter: 29 04:33:06 -6.77 -4.76 -526.935172 2 1 -0.2558 iter: 30 04:34:06 -6.84 -4.74 -526.935701 2 1 -0.2686 iter: 31 04:35:07 -6.83 -4.69 -526.935880 2 1 -0.2775 iter: 32 04:36:06 -7.02 -4.80 -526.935839 2 1 -0.2809 iter: 33 04:37:07 -7.06 -4.73 -526.936510 2 1 -0.2913 iter: 34 04:38:07 -6.88 -4.64 -526.935624 2 1 -0.2846 iter: 35 04:39:07 -7.07 -4.70 -526.935761 2 1 -0.2934 iter: 36 04:40:07 -6.65 -4.48 -526.937312 2 1 -0.3141 iter: 37 04:41:07 -6.43 -4.67 -526.937790 2 1 -0.3346 iter: 38 04:42:07 -6.58 -4.74 -526.937786 2 1 -0.3398 iter: 39 04:43:07 -6.57 -4.63 -526.938256 2 1 -0.3581 iter: 40 04:44:07 -6.28 -4.71 -526.939454 2 1 -0.3907 iter: 41 04:45:07 -5.95 -4.71 -526.937770 2 1 -0.3609 iter: 42 04:46:07 -6.62 -4.45 -526.938390 2 1 -0.3631 iter: 43 04:47:07 -7.08 -4.52 -526.938861 2 1 -0.3727 iter: 44 04:48:07 -6.17 -4.45 -526.940324 2 1 -0.4174 iter: 45 04:49:07 -5.81 -4.67 -526.942432 2 1 -0.4762 iter: 46 04:50:07 -5.68 -4.62 -526.943177 2 1 -0.5123 iter: 47 04:51:07 -5.83 -4.48 -526.943496 2 1 -0.5307 iter: 48 04:52:08 -6.07 -4.41 -526.942789 2 1 -0.5171 iter: 49 04:53:08 -6.62 -4.36 -526.942383 2 1 -0.5065 iter: 50 04:54:08 -6.92 -4.37 -526.943499 2 1 -0.5163 iter: 51 04:55:08 -6.98 -4.28 -526.943075 2 1 -0.5220 iter: 52 04:56:08 -6.48 -4.50 -526.942137 2 1 -0.5008 iter: 53 04:57:08 -6.37 -4.26 -526.940913 2 1 -0.4744 iter: 54 04:58:08 -5.75 -4.30 -526.943897 2 1 -0.5216 iter: 55 04:59:08 -6.12 -4.56 -526.942960 2 1 -0.5191 iter: 56 05:00:08 -6.48 -4.47 -526.944221 2 1 -0.5415 iter: 57 05:01:08 -5.82 -4.52 -526.947278 2 1 -0.6020 iter: 58 05:02:08 -5.61 -4.52 -526.947968 2 1 -0.6463 iter: 59 05:03:09 -5.65 -4.05 -526.950466 2 1 -0.6897 iter: 60 05:04:09 -5.33 -4.33 -526.944878 2 1 -0.6212 iter: 61 05:05:09 -5.49 -4.21 -526.942583 2 1 -0.5623 iter: 62 05:06:10 -5.41 -4.26 -526.939304 2 1 -0.4863 iter: 63 05:07:10 -5.29 -4.22 -526.943584 2 1 -0.5292 iter: 64 05:08:10 -5.36 -4.57 -526.938821 2 1 -0.4421 iter: 65 05:09:11 -5.32 -4.10 -526.936929 2 1 -0.3866 iter: 66 05:10:11 -5.08 -4.33 -526.942854 2 1 -0.4910 iter: 67 05:11:11 -5.10 -4.74 -526.947232 2 1 -0.6047 iter: 68 05:12:11 -5.08 -4.59 -526.950428 2 1 -0.6751 iter: 69 05:13:11 -5.23 -4.42 -526.948011 2 1 -0.6544 iter: 70 05:14:11 -6.05 -4.29 -526.947904 2 1 -0.6486 iter: 71 05:15:12 -5.75 -4.29 -526.944563 2 1 -0.5962 iter: 72 05:16:12 -6.02 -4.26 -526.946115 2 1 -0.5968 iter: 73 05:17:12 -4.94 -4.28 -526.953417 2 1 -0.7529 iter: 74 05:18:13 -5.15 -4.44 -526.954799 2 1 -0.7854 iter: 75 05:19:13 -5.37 -4.18 -526.956262 2 1 -0.8167 iter: 76 05:20:13 -5.70 -4.06 -526.956942 2 1 -0.8365 iter: 77 05:21:13 -6.04 -3.96 -526.956825 2 1 -0.8401 iter: 78 05:22:13 -5.54 -4.00 -526.962599 2 1 -0.9131 iter: 79 05:23:13 -5.54 -4.06 -526.963333 2 1 -0.9443 iter: 80 05:24:13 -5.66 -4.02 -526.960696 2 1 -0.9214 iter: 81 05:25:13 -5.05 -4.01 -526.969560 3 1 -1.0129 iter: 82 05:26:13 -5.31 -3.61 -526.967930 3 1 -1.0356 iter: 83 05:27:13 -4.55 -3.96 -526.976681 2 1 -1.2342 iter: 84 05:28:13 -4.74 -3.81 -526.979926 2 1 -1.2483 iter: 85 05:29:13 -5.19 -3.69 -526.980229 2 1 -1.2496 iter: 86 05:30:13 -5.12 -3.79 -526.985467 2 1 -1.3266 iter: 87 05:31:13 -5.38 -3.85 -526.985927 2 1 -1.3313 iter: 88 05:32:13 -4.93 -3.77 -526.989267 2 1 -1.4340 iter: 89 05:33:13 -4.60 -3.70 -526.990660 2 1 -1.5576 iter: 90 05:34:14 -4.63 -3.39 -526.990407 2 1 -1.4650 iter: 91 05:35:14 -4.91 -3.64 -526.988931 2 1 -1.4008 iter: 92 05:36:14 -3.75 -3.68 -526.911579 2 1 -0.8931 iter: 93 05:37:14 -4.02 -3.55 -526.948643 2 1 -0.8294 iter: 94 05:38:15 -3.75 -3.61 -526.962634 2 1 -1.2486 iter: 95 05:39:15 -4.26 -3.54 -526.983748 2 1 -1.3039 iter: 96 05:40:15 -4.31 -3.54 -526.990424 3 1 -1.4147 iter: 97 05:41:15 -3.77 -3.36 -526.955280 2 1 -1.7765 iter: 98 05:42:15 -3.99 -3.40 -526.985656 2 1 -1.8003 iter: 99 05:43:15 -4.18 -3.33 -527.000002 2 1 -1.6346 iter: 100 05:44:15 -4.72 -3.39 -526.994015 2 1 -1.6649 iter: 101 05:45:15 -4.69 -3.41 -526.994286 2 1 -1.5989 iter: 102 05:46:15 -5.10 -3.43 -526.994607 3 1 -1.5938 iter: 103 05:47:19 -4.46 -3.56 -526.991076 3 1 -1.4386 iter: 104 05:48:19 -3.92 -3.16 -526.978119 3 1 -1.6094 iter: 105 05:49:20 -3.88 -3.59 -526.964788 3 1 -1.7772 iter: 106 05:50:20 -4.38 -3.42 -526.979062 2 1 -1.7671 iter: 107 05:51:21 -4.90 -3.75 -526.983674 2 1 -1.7310 iter: 108 05:52:21 -4.39 -3.63 -526.995601 3 1 -1.5966 iter: 109 05:53:22 -4.65 -4.05 -526.996592 2 1 -1.5467 iter: 110 05:54:22 -5.19 -4.04 -526.996259 2 1 -1.5364 iter: 111 05:55:22 -5.47 -4.08 -526.995921 2 1 -1.5294 iter: 112 05:56:22 -5.89 -3.95 -526.995857 2 1 -1.5230 iter: 113 05:57:22 -6.12 -3.88 -526.995531 2 1 -1.5423 iter: 114 05:58:22 -6.23 -4.10 -526.995189 2 1 -1.5583 iter: 115 05:59:22 -5.71 -4.01 -526.994905 2 1 -1.5782 iter: 116 06:00:23 -5.80 -4.27 -526.994873 2 1 -1.5798 iter: 117 06:01:23 -6.29 -4.14 -526.995746 2 1 -1.5780 iter: 118 06:02:23 -6.73 -4.32 -526.996097 2 1 -1.5726 iter: 119 06:03:23 -6.46 -4.36 -526.997168 1 1 -1.5589 iter: 120 06:04:24 -6.39 -4.36 -526.997293 2 1 -1.5585 iter: 121 06:05:24 -6.28 -4.38 -526.996355 2 1 -1.5644 iter: 122 06:06:23 -6.45 -4.05 -526.997955 2 1 -1.5529 iter: 123 06:07:24 -6.71 -4.17 -526.997814 2 1 -1.5539 iter: 124 06:08:24 -7.36 -4.36 -526.997762 2 1 -1.5547 iter: 125 06:09:24 -6.82 -4.35 -526.998642 2 1 -1.5475 iter: 126 06:10:24 -6.25 -4.38 -526.999192 2 1 -1.5398 iter: 127 06:11:24 -6.34 -4.38 -526.998601 2 1 -1.5378 iter: 128 06:12:24 -6.76 -4.09 -526.999169 2 1 -1.5335 iter: 129 06:13:24 -6.85 -4.24 -526.999429 2 1 -1.5288 iter: 130 06:14:24 -6.81 -4.30 -526.998654 2 1 -1.5361 iter: 131 06:15:24 -6.34 -4.28 -527.000291 2 1 -1.5224 iter: 132 06:16:24 -6.32 -4.34 -527.000962 2 1 -1.5107 iter: 133 06:17:24 -6.61 -4.30 -527.000754 2 1 -1.5118 iter: 134 06:18:24 -6.52 -4.20 -526.999331 2 1 -1.5264 iter: 135 06:19:24 -6.44 -4.17 -527.000777 2 1 -1.5238 iter: 136 06:20:24 -6.30 -4.19 -526.998840 2 1 -1.5378 iter: 137 06:21:24 -6.63 -4.31 -526.999937 2 1 -1.5357 iter: 138 06:22:24 -6.33 -4.39 -527.000093 2 1 -1.5340 iter: 139 06:23:24 -6.29 -4.37 -527.000742 2 1 -1.5280 iter: 140 06:24:24 -6.48 -4.38 -527.001117 2 1 -1.5230 iter: 141 06:25:24 -6.88 -4.41 -527.000923 2 1 -1.5265 iter: 142 06:26:24 -6.54 -4.39 -527.002763 2 1 -1.5140 iter: 143 06:27:24 -6.65 -4.17 -527.001954 2 1 -1.5076 iter: 144 06:28:24 -6.63 -4.37 -527.002538 2 1 -1.4955 iter: 145 06:29:24 -6.75 -4.16 -527.001565 2 1 -1.5023 iter: 146 06:30:24 -5.74 -4.38 -527.002401 2 1 -1.4819 iter: 147 06:31:25 -6.02 -4.33 -527.000759 2 1 -1.4985 iter: 148 06:32:25 -6.49 -3.98 -527.000718 2 1 -1.5063 iter: 149 06:33:25 -6.20 -4.01 -527.002204 2 1 -1.4891 iter: 150 06:34:25 -6.37 -4.03 -527.002285 2 1 -1.4719 iter: 151 06:35:25 -6.31 -4.33 -527.002419 2 1 -1.4559 iter: 152 06:36:25 -6.12 -4.33 -527.003293 2 1 -1.4559 iter: 153 06:37:25 -5.74 -4.06 -527.002255 2 1 -1.4758 iter: 154 06:38:25 -5.83 -4.04 -527.001743 2 1 -1.4932 iter: 155 06:39:25 -5.97 -4.09 -527.002304 2 1 -1.4975 iter: 156 06:40:25 -5.26 -3.82 -527.004175 2 1 -1.4563 iter: 157 06:41:26 -5.50 -3.87 -527.002140 2 1 -1.4425 iter: 158 06:42:25 -5.65 -4.14 -527.002891 2 1 -1.4282 iter: 159 06:43:26 -5.68 -4.43 -527.002342 2 1 -1.4195 iter: 160 06:44:26 -6.14 -4.26 -527.002224 2 1 -1.4175 iter: 161 06:45:26 -6.58 -4.05 -527.002692 2 1 -1.4202 iter: 162 06:46:26 -6.69 -4.25 -527.002679 2 1 -1.4270 iter: 163 06:47:26 -5.82 -4.25 -527.002688 2 1 -1.3992 iter: 164 06:48:26 -5.48 -4.08 -527.001505 2 1 -1.3724 iter: 165 06:49:26 -5.38 -4.46 -527.000134 2 1 -1.3426 iter: 166 06:50:26 -5.53 -4.43 -526.999653 2 1 -1.3276 iter: 167 06:51:26 -5.68 -4.39 -526.998818 2 1 -1.3066 iter: 168 06:52:26 -6.01 -4.29 -526.997968 2 1 -1.3028 iter: 169 06:53:26 -6.41 -4.36 -526.998210 2 1 -1.3064 iter: 170 06:54:26 -6.89 -4.34 -526.998043 2 1 -1.3046 iter: 171 06:55:26 -6.43 -4.31 -526.997667 2 1 -1.2930 iter: 172 06:56:26 -6.42 -4.45 -526.997280 2 1 -1.2852 iter: 173 06:57:26 -5.99 -4.46 -526.996471 2 1 -1.2665 iter: 174 06:58:26 -6.02 -4.39 -526.996383 2 1 -1.2785 iter: 175 06:59:27 -6.26 -4.26 -526.996978 2 1 -1.2663 iter: 176 07:00:26 -6.19 -4.15 -526.997727 2 1 -1.2818 iter: 177 07:01:26 -5.93 -4.55 -526.996976 2 1 -1.2799 iter: 178 07:02:26 -6.03 -4.50 -526.998463 2 1 -1.2970 iter: 179 07:03:26 -6.02 -4.80 -526.999048 2 1 -1.3109 iter: 180 07:04:26 -6.22 -4.76 -526.999625 2 1 -1.3194 iter: 181 07:05:26 -6.58 -4.79 -526.999938 2 1 -1.3235 iter: 182 07:06:27 -7.15 -4.76 -526.999858 2 1 -1.3255 iter: 183 07:07:27 -7.00 -4.71 -526.999412 2 1 -1.3213 iter: 184 07:08:27 -6.97 -4.58 -526.999857 2 1 -1.3266 iter: 185 07:09:27 -6.62 -4.71 -527.000378 2 1 -1.3365 iter: 186 07:10:27 -6.38 -4.80 -527.001078 2 1 -1.3486 iter: 187 07:11:27 -6.27 -4.83 -527.001706 2 1 -1.3593 iter: 188 07:12:27 -6.68 -4.68 -527.001530 2 1 -1.3631 iter: 189 07:13:27 -6.53 -4.76 -527.002037 2 1 -1.3732 iter: 190 07:14:27 -6.91 -4.89 -527.002086 2 1 -1.3739 iter: 191 07:15:27 -6.73 -4.86 -527.002353 2 1 -1.3821 iter: 192 07:16:27 -6.59 -4.90 -527.002684 2 1 -1.3904 iter: 193 07:17:27 -6.81 -4.96 -527.002914 2 1 -1.3930 iter: 194 07:18:27 -7.28 -4.68 -527.002742 2 1 -1.3960 iter: 195 07:19:28 -7.21 -4.88 -527.002760 2 1 -1.3939 iter: 196 07:20:28 -7.05 -5.04 -527.002553 2 1 -1.3898 iter: 197 07:21:28 -7.01 -5.06 -527.002403 2 1 -1.3871 iter: 198 07:22:28 -7.31 -5.01 -527.002342 2 1 -1.3856 iter: 199 07:23:29 -7.56 -5.00 -527.002734 2 1 -1.3843 Converged after 199 iterations. Dipole moment: (-57.152438, -49.435717, -0.451821) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.384169) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004774) 1 O ( 0.000000, 0.000000, -0.021082) 2 O ( 0.000000, 0.000000, 0.011810) 3 O ( 0.000000, 0.000000, 0.011812) 4 O ( 0.000000, 0.000000, 0.001868) 5 O ( 0.000000, 0.000000, -0.008530) 6 O ( 0.000000, 0.000000, 0.001402) 7 O ( 0.000000, 0.000000, 0.001394) 8 O ( 0.000000, 0.000000, 0.024752) 9 O ( 0.000000, 0.000000, 0.008903) 10 O ( 0.000000, 0.000000, 0.005673) 11 O ( 0.000000, 0.000000, 0.005658) 12 O ( 0.000000, 0.000000, -0.202321) 13 O ( 0.000000, 0.000000, -0.010564) 14 O ( 0.000000, 0.000000, 0.004706) 15 O ( 0.000000, 0.000000, -0.021100) 16 O ( 0.000000, 0.000000, 0.014838) 17 O ( 0.000000, 0.000000, 0.014839) 18 O ( 0.000000, 0.000000, 0.001595) 19 O ( 0.000000, 0.000000, -0.008540) 20 O ( 0.000000, 0.000000, 0.001246) 21 O ( 0.000000, 0.000000, 0.001240) 22 O ( 0.000000, 0.000000, 0.024933) 23 O ( 0.000000, 0.000000, 0.008884) 24 O ( 0.000000, 0.000000, 0.000959) 25 O ( 0.000000, 0.000000, 0.001037) 26 O ( 0.000000, 0.000000, -0.200295) 27 O ( 0.000000, 0.000000, 0.004631) 28 O ( 0.000000, 0.000000, 0.004473) 29 O ( 0.000000, 0.000000, 0.006871) 30 O ( 0.000000, 0.000000, -0.021782) 31 O ( 0.000000, 0.000000, 0.014857) 32 O ( 0.000000, 0.000000, 0.014857) 33 O ( 0.000000, 0.000000, 0.000575) 34 O ( 0.000000, 0.000000, -0.000107) 35 O ( 0.000000, 0.000000, 0.001217) 36 O ( 0.000000, 0.000000, 0.001212) 37 O ( 0.000000, 0.000000, 0.041618) 38 O ( 0.000000, 0.000000, 0.012582) 39 O ( 0.000000, 0.000000, 0.001020) 40 O ( 0.000000, 0.000000, 0.001119) 41 O ( 0.000000, 0.000000, 0.085666) 42 O ( 0.000000, 0.000000, 0.005343) 43 O ( 0.000000, 0.000000, 0.005125) 44 O ( 0.000000, 0.000000, -0.138326) 45 O ( 0.000000, 0.000000, -0.138034) 46 O ( 0.000000, 0.000000, -0.138420) 47 Ru ( 0.000000, 0.000000, 0.179248) 48 Ru ( 0.000000, 0.000000, -0.537287) 49 Ru ( 0.000000, 0.000000, 0.073340) 50 Ru ( 0.000000, 0.000000, -0.083699) 51 Ru ( 0.000000, 0.000000, 0.137366) 52 Ru ( 0.000000, 0.000000, 0.010339) 53 Ru ( 0.000000, 0.000000, 0.044788) 54 Ru ( 0.000000, 0.000000, -0.952426) 55 Ru ( 0.000000, 0.000000, 0.178496) 56 Ru ( 0.000000, 0.000000, -0.573570) 57 Ru ( 0.000000, 0.000000, 0.073750) 58 Ru ( 0.000000, 0.000000, -0.058125) 59 Ru ( 0.000000, 0.000000, 0.138277) 60 Ru ( 0.000000, 0.000000, 0.066714) 61 Ru ( 0.000000, 0.000000, 0.041583) 62 Ru ( 0.000000, 0.000000, 0.283222) 63 Ru ( 0.000000, 0.000000, -0.575335) 64 Ru ( 0.000000, 0.000000, 0.069754) 65 Ru ( 0.000000, 0.000000, -0.057752) 66 Ru ( 0.000000, 0.000000, -0.092517) 67 Ru ( 0.000000, 0.000000, 0.072891) 68 Ru ( 0.000000, 0.000000, 0.052863) 69 O ( 0.000000, 0.000000, 0.026900) 70 O ( 0.000000, 0.000000, 0.018390) 71 O ( 0.000000, 0.000000, 0.019920) 72 O ( 0.000000, 0.000000, -0.010363) 73 Ni ( 0.000000, 0.000000, 0.477182) 74 Ni ( 0.000000, 0.000000, 0.457612) Energy contributions relative to reference atoms: (reference = -2898506.347428) Kinetic: +388.945906 Potential: -551.180953 External: +0.000000 XC: -388.451674 Entropy (-ST): -1.728827 Local: +24.548401 -------------------------- Free energy: -527.867147 Extrapolated: -527.002734 Dipole-layer corrected work functions: 5.654073, 7.024860 eV Spin contamination: 3.102230 electrons Fermi level: -6.33947 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.43200 0.23871 -6.45728 0.25487 0 344 -6.40322 0.21806 -6.43634 0.24162 0 345 -6.28467 0.12211 -6.35495 0.17954 0 346 -6.25796 0.10227 -6.29523 0.13039 1 343 -6.36070 0.18430 -6.44025 0.24420 1 344 -6.30791 0.14059 -6.39517 0.21192 1 345 -6.28096 0.11925 -6.35936 0.18319 1 346 -6.21960 0.07724 -6.33789 0.16535 No gap Forces in eV/Ang: 0 O -0.00002 0.01481 -0.37239 1 O -0.00011 -0.01410 0.40548 2 O -0.46969 -0.00014 -0.66985 3 O 0.46970 -0.00011 -0.66976 4 O -0.00245 -0.00371 -0.03631 5 O -0.00106 0.08475 0.40084 6 O -0.01664 -0.00014 -0.07772 7 O 0.01645 -0.00067 -0.07882 8 O 0.00120 -0.03022 0.07877 9 O -0.00001 -0.01082 -0.00140 10 O -0.01770 0.00391 0.00811 11 O 0.01185 0.00258 0.00778 12 O -0.01163 0.06631 -0.02086 13 O 0.04115 0.00852 -0.03122 14 O -0.00009 -0.01715 -0.37213 15 O 0.00037 0.01617 0.40443 16 O -0.46570 -0.00098 -0.66874 17 O 0.46574 -0.00100 -0.66872 18 O -0.00122 0.00335 -0.03374 19 O -0.00086 -0.10129 0.39567 20 O -0.04495 -0.00732 -0.04538 21 O 0.04453 -0.00716 -0.04667 22 O 0.00248 0.00022 0.06854 23 O 0.00197 0.01226 -0.00154 24 O 0.01787 0.01135 -0.01831 25 O -0.01782 0.01012 -0.01475 26 O -0.01119 -0.06105 -0.02403 27 O 0.03077 0.00589 -0.00106 28 O -0.02969 0.01562 -0.00344 29 O 0.00008 -0.00034 -0.34616 30 O 0.00045 -0.00107 0.43887 31 O -0.46596 0.00108 -0.66895 32 O 0.46595 0.00104 -0.66893 33 O -0.00346 0.00182 -0.02382 34 O -0.00158 -0.00113 0.49266 35 O -0.04240 0.00419 -0.04870 36 O 0.04229 0.00454 -0.04905 37 O 0.00551 -0.00431 0.01074 38 O -0.00232 0.00248 -0.01697 39 O 0.01523 -0.00826 -0.02074 40 O -0.01616 -0.00802 -0.01662 41 O 0.00340 0.00067 -0.01572 42 O 0.04883 0.00617 -0.00463 43 O -0.03727 -0.00551 -0.00551 44 O 0.00004 -0.00473 1.49567 45 O 0.00003 0.00497 1.49508 46 O 0.00009 0.00054 1.49319 47 Ru 0.00001 0.00594 1.66252 48 Ru -0.00009 0.00069 -2.42205 49 Ru 0.00020 0.02196 0.41983 50 Ru 0.00060 -0.00014 -0.30278 51 Ru 0.00133 -0.01398 -0.00511 52 Ru 0.00167 0.00046 0.02598 53 Ru -0.00040 0.04796 -0.00901 54 Ru -0.00061 0.01020 0.08164 55 Ru 0.00001 -0.00606 1.66207 56 Ru -0.00048 -0.00145 -2.41730 57 Ru -0.00107 -0.03195 0.42868 58 Ru 0.00022 0.03433 -0.33958 59 Ru -0.00062 0.01394 0.00492 60 Ru 0.00046 -0.02964 0.02974 61 Ru 0.00812 -0.04431 -0.00972 62 Ru 0.00002 -0.00001 1.64471 63 Ru -0.00013 0.00060 -2.42044 64 Ru -0.00085 0.00206 0.44555 65 Ru -0.00002 -0.03056 -0.33754 66 Ru -0.00354 0.00068 -0.03598 67 Ru 0.00042 0.03028 0.02699 68 Ru 0.00393 -0.00374 0.01795 69 O 0.00012 0.00576 0.02436 70 O -0.00910 -0.00665 0.04359 71 O -0.00183 0.01780 0.04749 72 O -0.04254 0.01245 -0.01860 73 Ni 0.00149 -0.01931 -0.01261 74 Ni 0.00435 0.02426 -0.00184 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197485 0.002948 20.165321 ( 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 -0.001819 0.016825 23.355971 ( 0.0000, 0.0000, 0.0000) 9 O 3.196417 0.005707 22.721885 ( 0.0000, 0.0000, 0.0000) 10 O 1.244217 1.550773 21.416433 ( 0.0000, 0.0000, 0.0000) 11 O 5.149896 1.551071 21.416332 ( 0.0000, 0.0000, 0.0000) 12 O -0.006181 0.069956 25.810110 ( 0.0000, 0.0000, 0.0000) 13 O 4.405816 1.553230 24.661581 ( 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 3.196940 3.102441 20.167013 ( 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 -0.001881 3.085997 23.353880 ( 0.0000, 0.0000, 0.0000) 23 O 3.194510 3.099292 22.717171 ( 0.0000, 0.0000, 0.0000) 24 O 1.245364 4.650375 21.409756 ( 0.0000, 0.0000, 0.0000) 25 O 5.147341 4.649629 21.408893 ( 0.0000, 0.0000, 0.0000) 26 O -0.006829 3.036661 25.808472 ( 0.0000, 0.0000, 0.0000) 27 O 4.408723 4.695187 24.570920 ( 0.0000, 0.0000, 0.0000) 28 O 1.977439 4.693797 24.568487 ( 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 3.197131 6.216553 20.179164 ( 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 -0.003923 6.215115 23.300710 ( 0.0000, 0.0000, 0.0000) 38 O 3.195938 6.216313 22.633913 ( 0.0000, 0.0000, 0.0000) 39 O 1.245572 7.781812 21.411327 ( 0.0000, 0.0000, 0.0000) 40 O 5.147604 7.782374 21.410306 ( 0.0000, 0.0000, 0.0000) 41 O -0.003949 6.214293 25.709652 ( 0.0000, 0.0000, 0.0000) 42 O 4.408564 7.732466 24.577633 ( 0.0000, 0.0000, 0.0000) 43 O 1.979382 7.735510 24.574928 ( 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 -0.000888 -0.003758 21.439528 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196978 1.551538 21.458002 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194146 -0.041812 24.853829 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003619 1.552249 24.738499 ( 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 -0.000906 3.108544 21.438091 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196277 4.656167 21.445229 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193108 3.143855 24.852016 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001180 6.215786 21.448327 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196677 7.776751 21.446442 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193122 6.213355 24.932738 ( 0.0000, 0.0000, 0.0000) 69 O 3.181139 6.200626 26.607410 ( 0.0000, 0.0000, 0.0000) 70 O 3.190571 3.156299 26.541906 ( 0.0000, 0.0000, 0.0000) 71 O 3.199244 -0.044297 26.543874 ( 0.0000, 0.0000, 0.0000) 72 O 1.983036 1.551695 24.663834 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003728 7.731891 24.575759 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.004038 4.696446 24.573693 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:25:44 -3.52 +inf -528.073839 3 1 -1.4145 iter: 2 07:26:44 -1.34 -2.03 -655.565666 36 1 +0.3950 iter: 3 07:27:45 -1.71 -1.14 -529.810113 37 1 +0.2949 iter: 4 07:28:45 -2.25 -1.92 -527.453281 4 1 -0.4280 iter: 5 07:29:45 -2.78 -2.34 -527.452227 4 1 -0.5245 iter: 6 07:30:45 -3.13 -2.32 -527.322535 3 1 -0.6227 iter: 7 07:31:45 -2.91 -2.42 -527.091266 3 1 -1.2111 iter: 8 07:32:45 -3.13 -2.47 -527.170486 3 1 -1.4384 iter: 9 07:33:45 -3.37 -2.44 -527.041978 3 1 -1.5206 iter: 10 07:34:45 -3.91 -2.92 -527.050249 2 1 -1.5404 iter: 11 07:35:45 -4.02 -2.81 -527.033151 3 1 -1.4244 iter: 12 07:36:45 -3.97 -2.93 -527.096473 3 1 -1.4902 iter: 13 07:37:45 -3.94 -2.53 -527.005995 3 1 -1.4465 iter: 14 07:38:45 -4.45 -3.47 -527.004560 3 1 -1.4005 iter: 15 07:39:45 -4.81 -3.79 -527.003180 3 1 -1.3914 iter: 16 07:40:45 -5.23 -3.85 -527.003719 2 1 -1.3873 iter: 17 07:41:45 -5.85 -3.96 -527.001981 2 1 -1.3833 iter: 18 07:42:45 -5.98 -3.98 -527.002639 2 1 -1.3883 iter: 19 07:43:45 -5.98 -3.97 -527.004547 2 1 -1.3745 iter: 20 07:44:45 -6.29 -3.71 -527.002247 2 1 -1.3749 iter: 21 07:45:45 -6.52 -4.15 -527.002524 2 1 -1.3795 iter: 22 07:46:45 -6.84 -4.28 -527.002642 2 1 -1.3819 iter: 23 07:47:45 -6.93 -4.25 -527.002066 2 1 -1.3849 iter: 24 07:48:45 -6.82 -4.39 -527.001774 2 1 -1.3860 iter: 25 07:49:45 -7.17 -4.73 -527.001929 2 1 -1.3872 iter: 26 07:50:45 -7.49 -4.82 -527.002055 2 1 -1.3886 Converged after 26 iterations. Dipole moment: (-57.141377, -49.507844, -0.450513) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.381310) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004822) 1 O ( 0.000000, 0.000000, -0.020894) 2 O ( 0.000000, 0.000000, 0.011940) 3 O ( 0.000000, 0.000000, 0.011942) 4 O ( 0.000000, 0.000000, 0.001733) 5 O ( 0.000000, 0.000000, -0.008268) 6 O ( 0.000000, 0.000000, 0.001412) 7 O ( 0.000000, 0.000000, 0.001404) 8 O ( 0.000000, 0.000000, 0.024148) 9 O ( 0.000000, 0.000000, 0.008483) 10 O ( 0.000000, 0.000000, 0.005532) 11 O ( 0.000000, 0.000000, 0.005514) 12 O ( 0.000000, 0.000000, -0.199613) 13 O ( 0.000000, 0.000000, -0.010561) 14 O ( 0.000000, 0.000000, 0.004751) 15 O ( 0.000000, 0.000000, -0.020912) 16 O ( 0.000000, 0.000000, 0.014238) 17 O ( 0.000000, 0.000000, 0.014240) 18 O ( 0.000000, 0.000000, 0.001472) 19 O ( 0.000000, 0.000000, -0.008277) 20 O ( 0.000000, 0.000000, 0.001161) 21 O ( 0.000000, 0.000000, 0.001156) 22 O ( 0.000000, 0.000000, 0.024288) 23 O ( 0.000000, 0.000000, 0.008457) 24 O ( 0.000000, 0.000000, 0.000992) 25 O ( 0.000000, 0.000000, 0.001066) 26 O ( 0.000000, 0.000000, -0.197703) 27 O ( 0.000000, 0.000000, 0.004545) 28 O ( 0.000000, 0.000000, 0.004386) 29 O ( 0.000000, 0.000000, 0.006351) 30 O ( 0.000000, 0.000000, -0.021162) 31 O ( 0.000000, 0.000000, 0.014263) 32 O ( 0.000000, 0.000000, 0.014263) 33 O ( 0.000000, 0.000000, 0.000424) 34 O ( 0.000000, 0.000000, -0.000069) 35 O ( 0.000000, 0.000000, 0.001132) 36 O ( 0.000000, 0.000000, 0.001127) 37 O ( 0.000000, 0.000000, 0.041100) 38 O ( 0.000000, 0.000000, 0.012182) 39 O ( 0.000000, 0.000000, 0.001054) 40 O ( 0.000000, 0.000000, 0.001149) 41 O ( 0.000000, 0.000000, 0.084115) 42 O ( 0.000000, 0.000000, 0.005229) 43 O ( 0.000000, 0.000000, 0.005009) 44 O ( 0.000000, 0.000000, -0.136071) 45 O ( 0.000000, 0.000000, -0.135773) 46 O ( 0.000000, 0.000000, -0.133845) 47 Ru ( 0.000000, 0.000000, 0.184761) 48 Ru ( 0.000000, 0.000000, -0.545737) 49 Ru ( 0.000000, 0.000000, 0.072876) 50 Ru ( 0.000000, 0.000000, -0.083529) 51 Ru ( 0.000000, 0.000000, 0.136852) 52 Ru ( 0.000000, 0.000000, 0.005136) 53 Ru ( 0.000000, 0.000000, 0.044764) 54 Ru ( 0.000000, 0.000000, -0.941853) 55 Ru ( 0.000000, 0.000000, 0.183829) 56 Ru ( 0.000000, 0.000000, -0.554401) 57 Ru ( 0.000000, 0.000000, 0.073291) 58 Ru ( 0.000000, 0.000000, -0.056385) 59 Ru ( 0.000000, 0.000000, 0.137613) 60 Ru ( 0.000000, 0.000000, 0.064870) 61 Ru ( 0.000000, 0.000000, 0.041816) 62 Ru ( 0.000000, 0.000000, 0.261861) 63 Ru ( 0.000000, 0.000000, -0.556297) 64 Ru ( 0.000000, 0.000000, 0.064657) 65 Ru ( 0.000000, 0.000000, -0.056023) 66 Ru ( 0.000000, 0.000000, -0.090878) 67 Ru ( 0.000000, 0.000000, 0.070658) 68 Ru ( 0.000000, 0.000000, 0.051332) 69 O ( 0.000000, 0.000000, 0.026029) 70 O ( 0.000000, 0.000000, 0.018618) 71 O ( 0.000000, 0.000000, 0.020014) 72 O ( 0.000000, 0.000000, -0.010373) 73 Ni ( 0.000000, 0.000000, 0.469264) 74 Ni ( 0.000000, 0.000000, 0.450584) Energy contributions relative to reference atoms: (reference = -2898506.347428) Kinetic: +388.712621 Potential: -550.994023 External: +0.000000 XC: -388.402229 Entropy (-ST): -1.731713 Local: +24.547433 -------------------------- Free energy: -527.867912 Extrapolated: -527.002055 Dipole-layer corrected work functions: 5.655836, 7.022653 eV Spin contamination: 3.051988 electrons Fermi level: -6.33924 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.43119 0.23831 -6.45844 0.25570 0 344 -6.40369 0.21859 -6.43613 0.24163 0 345 -6.28281 0.12085 -6.35293 0.17806 0 346 -6.25744 0.10206 -6.29635 0.13146 1 343 -6.36001 0.18391 -6.44020 0.24431 1 344 -6.30727 0.14025 -6.39544 0.21230 1 345 -6.28029 0.11891 -6.35929 0.18332 1 346 -6.22029 0.07778 -6.33675 0.16459 No gap Forces in eV/Ang: 0 O -0.00003 0.01497 -0.37166 1 O -0.00011 -0.01654 0.40652 2 O -0.47227 -0.00015 -0.66933 3 O 0.47228 -0.00012 -0.66924 4 O -0.00237 -0.00226 -0.02489 5 O -0.00106 0.08409 0.40079 6 O -0.01605 -0.00013 -0.07852 7 O 0.01587 -0.00067 -0.07963 8 O 0.00141 -0.03495 0.05589 9 O -0.00030 -0.00768 0.00501 10 O -0.01337 0.00320 0.01040 11 O 0.00987 0.00192 0.01039 12 O -0.01151 0.04896 0.00041 13 O 0.02218 0.00673 -0.02351 14 O -0.00010 -0.01725 -0.37144 15 O 0.00038 0.01860 0.40550 16 O -0.46661 -0.00151 -0.66824 17 O 0.46666 -0.00153 -0.66823 18 O -0.00108 0.00304 -0.02359 19 O -0.00092 -0.10021 0.39593 20 O -0.04540 -0.00729 -0.04630 21 O 0.04499 -0.00716 -0.04765 22 O 0.00289 0.00999 0.05121 23 O 0.00209 0.01009 0.00515 24 O 0.01133 0.00746 -0.01357 25 O -0.01215 0.00683 -0.01055 26 O -0.01114 -0.04101 0.00071 27 O 0.01633 0.00433 0.00418 28 O -0.01293 0.01131 0.00240 29 O 0.00008 -0.00029 -0.34844 30 O 0.00047 -0.00110 0.43180 31 O -0.46689 0.00163 -0.66847 32 O 0.46688 0.00158 -0.66845 33 O -0.00345 0.00142 -0.01398 34 O -0.00175 -0.00113 0.49030 35 O -0.04281 0.00412 -0.04969 36 O 0.04272 0.00451 -0.05009 37 O 0.00462 -0.00371 -0.00949 38 O -0.00185 0.00220 -0.01418 39 O 0.00941 -0.00546 -0.01614 40 O -0.01081 -0.00514 -0.01247 41 O 0.00304 0.00137 -0.01200 42 O 0.02652 0.00456 0.00122 43 O -0.01808 -0.00260 0.00045 44 O 0.00004 -0.00169 1.49044 45 O 0.00004 0.00192 1.48983 46 O 0.00009 0.00054 1.49303 47 Ru 0.00001 0.00395 1.66420 48 Ru -0.00010 0.00069 -2.43436 49 Ru 0.00017 0.02214 0.41370 50 Ru 0.00059 0.00002 -0.30360 51 Ru 0.00061 -0.01009 0.00542 52 Ru 0.00040 0.00032 0.01436 53 Ru 0.00012 0.02694 -0.00033 54 Ru 0.00065 0.00491 0.04319 55 Ru 0.00000 -0.00406 1.66377 56 Ru -0.00049 0.00123 -2.42132 57 Ru -0.00113 -0.03211 0.42288 58 Ru 0.00027 0.03501 -0.34132 59 Ru -0.00056 0.01055 0.01064 60 Ru -0.00024 -0.01485 0.01515 61 Ru 0.00541 -0.02236 -0.00147 62 Ru 0.00002 -0.00001 1.64971 63 Ru -0.00013 -0.00205 -2.42447 64 Ru -0.00092 0.00212 0.44091 65 Ru 0.00001 -0.03149 -0.33938 66 Ru -0.00241 0.00046 -0.02517 67 Ru -0.00026 0.01621 0.01370 68 Ru 0.00379 0.00073 0.01016 69 O 0.00039 0.00596 0.02661 70 O -0.00890 -0.00657 0.03329 71 O -0.00199 0.01805 0.03496 72 O -0.02242 0.00934 -0.01303 73 Ni 0.00170 -0.01404 -0.01081 74 Ni 0.00379 0.01787 -0.00258 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 0.002884 20.164267 ( 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 -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 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 3.196877 3.102583 20.166013 ( 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 -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007284 3.034882 25.809127 ( 0.0000, 0.0000, 0.0000) 27 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 28 O 1.977059 4.694353 24.568590 ( 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 3.196954 6.216629 20.178554 ( 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 -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 38 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 39 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 40 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 41 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 42 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 43 O 1.978765 7.735330 24.574879 ( 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 -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003532 1.552595 24.740909 ( 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 -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 69 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 70 O 3.190140 3.156054 26.543186 ( 0.0000, 0.0000, 0.0000) 71 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 72 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:53:01 -3.73 +inf -526.994731 3 1 -1.3700 iter: 2 07:54:01 -3.95 -3.29 -527.191713 3 1 -1.1217 iter: 3 07:55:02 -3.97 -2.51 -526.999595 3 1 -1.3131 iter: 4 07:56:02 -4.39 -3.13 -527.018422 3 1 -1.2920 iter: 5 07:57:02 -5.04 -3.04 -527.006523 3 1 -1.3384 iter: 6 07:58:02 -5.25 -3.50 -526.999306 3 1 -1.3720 iter: 7 07:59:02 -5.50 -3.87 -527.001746 2 1 -1.3894 iter: 8 08:00:03 -5.65 -3.99 -527.004026 2 1 -1.3888 iter: 9 08:01:03 -5.94 -3.88 -527.000594 2 1 -1.4004 iter: 10 08:02:03 -6.06 -3.69 -527.002688 2 1 -1.3963 iter: 11 08:03:03 -6.33 -4.24 -527.003112 2 1 -1.3909 iter: 12 08:04:03 -6.59 -4.10 -527.003048 2 1 -1.3914 iter: 13 08:05:02 -6.57 -4.21 -527.002344 2 1 -1.3937 iter: 14 08:06:02 -6.78 -4.47 -527.002300 2 1 -1.4011 iter: 15 08:07:02 -6.77 -4.10 -527.002697 2 1 -1.3991 iter: 16 08:08:03 -7.08 -4.71 -527.002421 2 1 -1.3981 iter: 17 08:09:03 -7.69 -4.79 -527.002443 2 1 -1.3980 Converged after 17 iterations. Dipole moment: (-57.129139, -49.517646, -0.449744) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.394978) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005024) 1 O ( 0.000000, 0.000000, -0.021167) 2 O ( 0.000000, 0.000000, 0.012403) 3 O ( 0.000000, 0.000000, 0.012404) 4 O ( 0.000000, 0.000000, 0.001750) 5 O ( 0.000000, 0.000000, -0.008389) 6 O ( 0.000000, 0.000000, 0.001415) 7 O ( 0.000000, 0.000000, 0.001409) 8 O ( 0.000000, 0.000000, 0.024666) 9 O ( 0.000000, 0.000000, 0.008452) 10 O ( 0.000000, 0.000000, 0.005543) 11 O ( 0.000000, 0.000000, 0.005511) 12 O ( 0.000000, 0.000000, -0.199877) 13 O ( 0.000000, 0.000000, -0.010545) 14 O ( 0.000000, 0.000000, 0.004949) 15 O ( 0.000000, 0.000000, -0.021183) 16 O ( 0.000000, 0.000000, 0.014250) 17 O ( 0.000000, 0.000000, 0.014251) 18 O ( 0.000000, 0.000000, 0.001489) 19 O ( 0.000000, 0.000000, -0.008402) 20 O ( 0.000000, 0.000000, 0.001115) 21 O ( 0.000000, 0.000000, 0.001112) 22 O ( 0.000000, 0.000000, 0.024729) 23 O ( 0.000000, 0.000000, 0.008419) 24 O ( 0.000000, 0.000000, 0.000996) 25 O ( 0.000000, 0.000000, 0.001062) 26 O ( 0.000000, 0.000000, -0.198221) 27 O ( 0.000000, 0.000000, 0.004468) 28 O ( 0.000000, 0.000000, 0.004304) 29 O ( 0.000000, 0.000000, 0.006215) 30 O ( 0.000000, 0.000000, -0.021247) 31 O ( 0.000000, 0.000000, 0.014278) 32 O ( 0.000000, 0.000000, 0.014277) 33 O ( 0.000000, 0.000000, 0.000346) 34 O ( 0.000000, 0.000000, -0.000131) 35 O ( 0.000000, 0.000000, 0.001084) 36 O ( 0.000000, 0.000000, 0.001081) 37 O ( 0.000000, 0.000000, 0.041235) 38 O ( 0.000000, 0.000000, 0.012178) 39 O ( 0.000000, 0.000000, 0.001061) 40 O ( 0.000000, 0.000000, 0.001154) 41 O ( 0.000000, 0.000000, 0.084467) 42 O ( 0.000000, 0.000000, 0.005144) 43 O ( 0.000000, 0.000000, 0.004911) 44 O ( 0.000000, 0.000000, -0.137396) 45 O ( 0.000000, 0.000000, -0.137090) 46 O ( 0.000000, 0.000000, -0.133969) 47 Ru ( 0.000000, 0.000000, 0.191093) 48 Ru ( 0.000000, 0.000000, -0.556684) 49 Ru ( 0.000000, 0.000000, 0.073442) 50 Ru ( 0.000000, 0.000000, -0.084479) 51 Ru ( 0.000000, 0.000000, 0.137419) 52 Ru ( 0.000000, 0.000000, 0.002535) 53 Ru ( 0.000000, 0.000000, 0.044222) 54 Ru ( 0.000000, 0.000000, -0.942114) 55 Ru ( 0.000000, 0.000000, 0.190037) 56 Ru ( 0.000000, 0.000000, -0.551613) 57 Ru ( 0.000000, 0.000000, 0.073853) 58 Ru ( 0.000000, 0.000000, -0.055913) 59 Ru ( 0.000000, 0.000000, 0.138201) 60 Ru ( 0.000000, 0.000000, 0.064899) 61 Ru ( 0.000000, 0.000000, 0.041393) 62 Ru ( 0.000000, 0.000000, 0.251481) 63 Ru ( 0.000000, 0.000000, -0.553602) 64 Ru ( 0.000000, 0.000000, 0.062625) 65 Ru ( 0.000000, 0.000000, -0.055537) 66 Ru ( 0.000000, 0.000000, -0.090177) 67 Ru ( 0.000000, 0.000000, 0.070513) 68 Ru ( 0.000000, 0.000000, 0.051244) 69 O ( 0.000000, 0.000000, 0.025943) 70 O ( 0.000000, 0.000000, 0.018361) 71 O ( 0.000000, 0.000000, 0.019698) 72 O ( 0.000000, 0.000000, -0.010386) 73 Ni ( 0.000000, 0.000000, 0.466004) 74 Ni ( 0.000000, 0.000000, 0.447759) Energy contributions relative to reference atoms: (reference = -2898506.347428) Kinetic: +388.514963 Potential: -550.839160 External: +0.000000 XC: -388.364726 Entropy (-ST): -1.732699 Local: +24.552830 -------------------------- Free energy: -527.868793 Extrapolated: -527.002443 Dipole-layer corrected work functions: 5.655986, 7.020472 eV Spin contamination: 3.046676 electrons Fermi level: -6.33823 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.42890 0.23744 -6.45811 0.25610 0 344 -6.40276 0.21865 -6.43470 0.24136 0 345 -6.28169 0.12077 -6.35213 0.17823 0 346 -6.25616 0.10187 -6.29538 0.13149 1 343 -6.35897 0.18389 -6.43831 0.24374 1 344 -6.30635 0.14032 -6.39461 0.21244 1 345 -6.27922 0.11887 -6.35875 0.18371 1 346 -6.21887 0.07754 -6.33580 0.16464 No gap Forces in eV/Ang: 0 O -0.00008 0.01524 -0.37193 1 O -0.00002 -0.01738 0.41091 2 O -0.47162 -0.00016 -0.66987 3 O 0.47165 -0.00013 -0.66977 4 O -0.00121 0.00191 -0.00121 5 O -0.00119 0.08416 0.40289 6 O -0.01479 -0.00009 -0.08100 7 O 0.01456 -0.00057 -0.08245 8 O 0.00027 -0.02940 0.01213 9 O -0.00045 -0.00130 0.01055 10 O -0.00659 0.00181 0.01365 11 O 0.00672 0.00079 0.01422 12 O -0.01582 0.01846 0.03370 13 O -0.00624 0.00331 -0.00639 14 O -0.00013 -0.01724 -0.37186 15 O 0.00043 0.01942 0.40985 16 O -0.46528 -0.00222 -0.66875 17 O 0.46533 -0.00223 -0.66873 18 O -0.00029 0.00039 -0.00262 19 O -0.00122 -0.09877 0.39944 20 O -0.04480 -0.00671 -0.04908 21 O 0.04441 -0.00676 -0.05090 22 O 0.00370 0.01647 0.02016 23 O 0.00248 0.00744 0.01157 24 O 0.00387 -0.00150 -0.01127 25 O -0.00658 -0.00086 -0.00967 26 O -0.01534 -0.00897 0.03507 27 O 0.00376 0.00105 0.01129 28 O 0.00329 0.00362 0.00959 29 O 0.00006 -0.00025 -0.34966 30 O 0.00055 -0.00111 0.43220 31 O -0.46557 0.00235 -0.66899 32 O 0.46557 0.00229 -0.66896 33 O -0.00296 0.00047 0.00324 34 O -0.00241 -0.00124 0.48387 35 O -0.04219 0.00361 -0.05253 36 O 0.04207 0.00409 -0.05352 37 O 0.00460 -0.00275 -0.02735 38 O -0.00015 0.00254 -0.01174 39 O 0.00342 0.00115 -0.01336 40 O -0.00660 0.00080 -0.01162 41 O 0.00224 0.00287 -0.00400 42 O 0.00019 0.00213 0.00999 43 O 0.00417 0.00320 0.01039 44 O 0.00005 0.00075 1.48815 45 O 0.00006 -0.00056 1.48754 46 O 0.00010 0.00054 1.49344 47 Ru 0.00001 0.00333 1.66117 48 Ru -0.00016 0.00071 -2.43873 49 Ru -0.00005 0.02295 0.40924 50 Ru 0.00057 0.00024 -0.30148 51 Ru -0.00124 0.00147 0.02566 52 Ru -0.00114 0.00069 -0.00993 53 Ru 0.00034 0.00417 0.01208 54 Ru 0.00097 -0.00496 -0.02567 55 Ru 0.00000 -0.00340 1.66078 56 Ru -0.00053 0.00158 -2.42005 57 Ru -0.00128 -0.03285 0.41900 58 Ru 0.00039 0.03299 -0.34336 59 Ru -0.00102 -0.00154 0.02363 60 Ru -0.00077 0.00912 -0.01256 61 Ru 0.00145 0.00150 0.01255 62 Ru 0.00002 -0.00002 1.64846 63 Ru -0.00018 -0.00241 -2.42319 64 Ru -0.00112 0.00234 0.44203 65 Ru 0.00008 -0.02998 -0.34180 66 Ru -0.00170 -0.00013 -0.00788 67 Ru -0.00070 -0.00681 -0.01332 68 Ru 0.00423 0.00548 0.01233 69 O 0.00127 0.00694 0.01302 70 O -0.00789 -0.00875 -0.00048 71 O -0.00337 0.01982 -0.00162 72 O 0.00491 0.00352 0.00181 73 Ni 0.00217 -0.01323 -0.00193 74 Ni 0.00224 0.01411 -0.00005 Writing to Ni-AC-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.072 2.072 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 78.636 78.636 0.4% | Hamiltonian: 3.407 0.002 0.0% | Atomic: 0.003 0.003 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.003 0.003 0.0% | Communicate: 1.527 1.527 0.0% | Hartree integrate/restrict: 0.031 0.031 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.021 0.298 0.0% | Communicate bwd 0: 0.112 0.112 0.0% | Communicate bwd 1: 0.216 0.216 0.0% | Communicate fwd 0: 0.088 0.088 0.0% | Communicate fwd 1: 0.219 0.219 0.0% | fft: 0.042 0.042 0.0% | fft2: 0.046 0.046 0.0% | XC 3D grid: 0.818 0.818 0.0% | vbar: 0.002 0.002 0.0% | LCAO initialization: 46.762 4.095 0.0% | LCAO eigensolver: 23.726 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.829 6.829 0.0% | Orbital Layouts: 16.810 16.810 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.065 0.065 0.0% | LCAO to grid: 15.678 15.678 0.1% | Set positions (LCAO WFS): 3.263 2.544 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.373 0.373 0.0% | mktci: 0.340 0.340 0.0% | Redistribute: 0.006 0.006 0.0% | SCF-cycle: 22097.386 151.726 0.7% | Davidson: 21625.886 3902.413 17.4% |------| Apply hamiltonian: 541.791 541.791 2.4% || Subspace diag: 3048.597 0.227 0.0% | calc_h_matrix: 1232.799 810.754 3.6% || Apply hamiltonian: 422.045 422.045 1.9% || diagonalize: 209.516 209.516 0.9% | rotate_psi: 1606.054 1606.054 7.2% |--| calc. matrices: 8763.096 6037.763 26.9% |----------| Apply hamiltonian: 2725.333 2725.333 12.1% |----| diagonalize: 2146.319 2146.319 9.6% |---| rotate_psi: 3223.669 3223.669 14.4% |-----| Density: 50.368 0.013 0.0% | Atomic density matrices: 7.215 7.215 0.0% | Mix: 2.744 2.744 0.0% | Multipole moments: 0.418 0.418 0.0% | Pseudo density: 39.979 39.968 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 232.458 0.150 0.0% | Atomic: 0.195 0.192 0.0% | XC Correction: 0.003 0.003 0.0% | Calculate atomic Hamiltonians: 0.235 0.235 0.0% | Communicate: 109.674 109.674 0.5% | Hartree integrate/restrict: 2.268 2.268 0.0% | Poisson: 59.570 22.033 0.1% | Communicate bwd 0: 8.105 8.105 0.0% | Communicate bwd 1: 8.384 8.384 0.0% | Communicate fwd 0: 6.335 6.335 0.0% | Communicate fwd 1: 8.191 8.191 0.0% | fft: 3.110 3.110 0.0% | fft2: 3.413 3.413 0.0% | XC 3D grid: 60.191 60.191 0.3% | vbar: 0.175 0.175 0.0% | Orthonormalize: 36.948 0.006 0.0% | calc_s_matrix: 5.354 5.354 0.0% | inverse-cholesky: 20.331 20.331 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 11.256 11.256 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 224.564 224.564 1.0% | ------------------------------------------------------------------- Total: 22452.834 100.0% Memory usage: 508.58 MiB Date: Mon Jun 6 08:09:20 2022