___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node499.cluster Date: Fri Jul 8 22:53:43 2022 Arch: x86_64 Pid: 3596 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 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 5, weight: 100} 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: -2816626.798928 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 5 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.66 MiB Calculator: 236.57 MiB Density: 6.88 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.82 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 227.87 MiB Arrays psit_nG: 149.06 MiB Eigensolver: 77.72 MiB Projections: 0.53 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1353 Number of bands in calculation: 424 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: 424 bands from LCAO basis set O ONi O O O Ni 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 3.196806 -0.009283 20.161501 ( 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 -0.001817 0.034665 23.358477 ( 0.0000, 0.0000, 0.0000) 9 O 3.195343 0.034396 22.651767 ( 0.0000, 0.0000, 0.0000) 10 O 1.239834 1.551758 21.407145 ( 0.0000, 0.0000, 0.0000) 11 O 5.153326 1.551700 21.407799 ( 0.0000, 0.0000, 0.0000) 12 O -0.014258 0.092449 25.843424 ( 0.0000, 0.0000, 0.0000) 13 O 4.410388 1.553295 24.636173 ( 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 3.196708 3.116488 20.161327 ( 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 -0.001041 3.068094 23.357024 ( 0.0000, 0.0000, 0.0000) 23 O 3.196062 3.071891 22.649873 ( 0.0000, 0.0000, 0.0000) 24 O 1.243514 4.653723 21.415918 ( 0.0000, 0.0000, 0.0000) 25 O 5.148939 4.652976 21.416137 ( 0.0000, 0.0000, 0.0000) 26 O -0.013212 3.015701 25.841939 ( 0.0000, 0.0000, 0.0000) 27 O 4.418019 4.569602 24.593632 ( 0.0000, 0.0000, 0.0000) 28 O 1.971698 4.568766 24.591845 ( 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 3.195323 6.216748 20.170864 ( 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 -0.003069 6.215469 23.332991 ( 0.0000, 0.0000, 0.0000) 38 O 3.196454 6.216236 22.667382 ( 0.0000, 0.0000, 0.0000) 39 O 1.243765 7.778459 21.415835 ( 0.0000, 0.0000, 0.0000) 40 O 5.148976 7.779178 21.415894 ( 0.0000, 0.0000, 0.0000) 41 O -0.002549 6.216287 25.705847 ( 0.0000, 0.0000, 0.0000) 42 O 4.415397 7.859600 24.593297 ( 0.0000, 0.0000, 0.0000) 43 O 1.971038 7.860516 24.596104 ( 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 -0.001160 -0.006634 21.439978 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196548 1.553047 21.438986 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193314 -0.045262 24.927130 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004989 1.552829 24.749089 ( 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 -0.001213 3.111819 21.439706 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196040 4.654718 21.447514 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194385 3.148620 24.927870 ( 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 -0.001653 6.215981 21.471772 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196196 7.778259 21.448176 ( 0.0000, 0.0000, 0.0000) 68 O 3.182881 6.201458 26.430007 ( 0.0000, 0.0000, 0.0000) 69 O 3.195722 3.073273 26.600891 ( 0.0000, 0.0000, 0.0000) 70 O 3.194871 0.034746 26.600078 ( 0.0000, 0.0000, 0.0000) 71 O 1.973242 1.551812 24.637133 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004110 7.789201 24.594150 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003153 4.641153 24.593469 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.192630 6.213585 24.703138 ( 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 22:55:49 +0.46 +inf -674.505115 4 1 +0.0468 iter: 2 22:56:49 -0.38 -1.07 -680.727857 37 1 +0.0131 iter: 3 22:57:50 -0.74 -1.08 -633.477987 36 1 -0.1165 iter: 4 22:58:50 -1.27 -1.10 -600.998899 4 1 -0.2921 iter: 5 22:59:50 -1.11 -1.17 -561.310957 4 1 -0.0309 iter: 6 23:00:51 -1.06 -1.26 -543.924744 3 1 -0.0328 iter: 7 23:01:51 -1.09 -1.32 -533.380833 4 1 -0.0436 iter: 8 23:02:51 -1.60 -1.41 -530.008889 4 1 -0.0857 iter: 9 23:03:51 -1.47 -1.45 -537.797995 3 1 -0.0065 iter: 10 23:04:51 -1.69 -1.35 -524.915600 4 1 -0.0644 iter: 11 23:05:51 -1.99 -1.51 -524.559862 4 1 -0.0644 iter: 12 23:06:51 -2.07 -1.53 -522.665603 4 1 -0.1002 iter: 13 23:07:51 -3.00 -1.57 -522.705357 3 1 +0.0710 iter: 14 23:08:51 -2.87 -1.58 -522.544733 3 1 -0.0217 iter: 15 23:09:51 -2.49 -1.60 -522.604477 3 1 +0.0014 iter: 16 23:10:51 -2.26 -1.67 -522.273640 4 1 -0.0015 iter: 17 23:11:51 -2.21 -1.80 -525.416651 3 1 -0.0126 iter: 18 23:12:51 -2.78 -1.73 -523.801291 3 1 -0.0048 iter: 19 23:13:51 -2.98 -1.83 -522.364851 4 1 -0.0150 iter: 20 23:14:51 -2.91 -2.00 -522.249289 3 1 +0.0107 iter: 21 23:15:51 -2.87 -2.18 -522.165612 3 1 +0.0131 iter: 22 23:16:51 -2.99 -2.27 -522.394781 3 1 +0.0166 iter: 23 23:17:51 -3.29 -2.17 -522.081140 3 1 +0.0245 iter: 24 23:18:51 -3.59 -2.41 -522.069018 3 1 +0.0204 iter: 25 23:19:51 -3.53 -2.46 -522.059517 3 1 +0.0430 iter: 26 23:20:51 -3.55 -2.59 -522.080196 3 1 +0.0079 iter: 27 23:21:51 -4.22 -2.58 -522.056678 3 1 +0.0104 iter: 28 23:22:51 -4.08 -2.66 -522.061963 3 1 +0.0004 iter: 29 23:23:51 -4.02 -2.67 -522.055336 3 1 -0.0001 iter: 30 23:24:51 -4.17 -2.81 -522.057244 2 1 -0.0051 iter: 31 23:25:51 -4.10 -2.88 -522.051209 2 1 +0.0031 iter: 32 23:26:51 -4.55 -3.08 -522.051267 3 1 +0.0023 iter: 33 23:27:51 -4.76 -3.12 -522.051726 2 1 +0.0042 iter: 34 23:28:51 -4.94 -3.07 -522.050025 3 1 +0.0045 iter: 35 23:29:51 -5.47 -3.28 -522.049121 2 1 +0.0045 iter: 36 23:30:51 -5.38 -3.32 -522.048172 3 1 +0.0050 iter: 37 23:31:51 -5.55 -3.42 -522.048534 2 1 +0.0042 iter: 38 23:32:51 -5.97 -3.46 -522.048096 2 1 +0.0041 iter: 39 23:33:51 -6.18 -3.52 -522.048471 2 1 +0.0043 iter: 40 23:34:51 -5.82 -3.60 -522.049127 2 1 +0.0038 iter: 41 23:35:51 -6.18 -3.79 -522.049120 2 1 +0.0038 iter: 42 23:36:51 -6.21 -3.82 -522.049647 2 1 +0.0034 iter: 43 23:37:51 -7.03 -3.83 -522.049337 2 1 +0.0035 iter: 44 23:38:51 -6.84 -3.87 -522.049571 2 1 +0.0028 iter: 45 23:39:51 -6.68 -3.90 -522.049565 2 1 +0.0038 iter: 46 23:40:51 -6.80 -3.93 -522.049497 2 1 +0.0035 iter: 47 23:41:51 -6.41 -3.94 -522.049713 2 1 +0.0047 iter: 48 23:42:51 -6.91 -4.15 -522.049789 2 1 +0.0040 iter: 49 23:43:51 -7.22 -4.19 -522.049852 2 1 +0.0051 iter: 50 23:44:51 -7.36 -4.21 -522.049746 2 1 +0.0035 iter: 51 23:45:51 -7.41 -4.24 -522.049776 2 1 +0.0040 Converged after 51 iterations. Dipole moment: (-56.397873, -59.212292, -0.554534) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003614) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, -0.000004) 5 O ( 0.000000, 0.000000, 0.000012) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000062) 9 O ( 0.000000, 0.000000, 0.000071) 10 O ( 0.000000, 0.000000, -0.000006) 11 O ( 0.000000, 0.000000, -0.000007) 12 O ( 0.000000, 0.000000, 0.000150) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000005) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000012) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000062) 23 O ( 0.000000, 0.000000, 0.000070) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, 0.000154) 27 O ( 0.000000, 0.000000, 0.000215) 28 O ( 0.000000, 0.000000, 0.000218) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, -0.000005) 33 O ( 0.000000, 0.000000, 0.000006) 34 O ( 0.000000, 0.000000, 0.000008) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000057) 38 O ( 0.000000, 0.000000, 0.000080) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, -0.002916) 42 O ( 0.000000, 0.000000, 0.000218) 43 O ( 0.000000, 0.000000, 0.000218) 44 O ( 0.000000, 0.000000, -0.000010) 45 O ( 0.000000, 0.000000, -0.000010) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000081) 48 Ru ( 0.000000, 0.000000, 0.000011) 49 Ru ( 0.000000, 0.000000, -0.000041) 50 Ru ( 0.000000, 0.000000, 0.000052) 51 Ru ( 0.000000, 0.000000, -0.000292) 52 Ru ( 0.000000, 0.000000, 0.000754) 53 Ru ( 0.000000, 0.000000, 0.000140) 54 Ru ( 0.000000, 0.000000, 0.000022) 55 Ru ( 0.000000, 0.000000, -0.000081) 56 Ru ( 0.000000, 0.000000, -0.000022) 57 Ru ( 0.000000, 0.000000, -0.000039) 58 Ru ( 0.000000, 0.000000, 0.000076) 59 Ru ( 0.000000, 0.000000, -0.000289) 60 Ru ( 0.000000, 0.000000, -0.000050) 61 Ru ( 0.000000, 0.000000, 0.000141) 62 Ru ( 0.000000, 0.000000, -0.000086) 63 Ru ( 0.000000, 0.000000, -0.000021) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000076) 66 Ru ( 0.000000, 0.000000, -0.000188) 67 Ru ( 0.000000, 0.000000, -0.000043) 68 O ( 0.000000, 0.000000, -0.000597) 69 O ( 0.000000, 0.000000, 0.000018) 70 O ( 0.000000, 0.000000, 0.000016) 71 O ( 0.000000, 0.000000, 0.000008) 72 Ni ( 0.000000, 0.000000, 0.001048) 73 Ni ( 0.000000, 0.000000, 0.001035) 74 Ni ( 0.000000, 0.000000, 0.004669) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +383.778205 Potential: -543.307891 External: +0.000000 XC: -386.623503 Entropy (-ST): -1.943682 Local: +25.075253 -------------------------- Free energy: -523.021618 Extrapolated: -522.049776 Dipole-layer corrected work functions: 5.685378, 7.367787 eV Spin contamination: 0.007532 electrons Fermi level: -6.52658 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.59071 0.21835 -6.59072 0.21835 0 344 -6.56262 0.19638 -6.56235 0.19616 0 345 -6.49023 0.13670 -6.49040 0.13684 0 346 -6.45772 0.11144 -6.45775 0.11147 1 343 -6.59808 0.22383 -6.59790 0.22370 1 344 -6.59251 0.21970 -6.59262 0.21978 1 345 -6.52094 0.16197 -6.52077 0.16183 1 346 -6.51539 0.15735 -6.51500 0.15702 Gap: 0.041 eV Transition (v -> c): (s=1, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00039 0.02672 -0.37054 1 O 0.00029 -0.00305 0.42999 2 O -0.45749 -0.00011 -0.65840 3 O 0.45743 -0.00008 -0.65821 4 O 0.00287 0.05337 0.04042 5 O -0.00220 0.05933 0.41064 6 O -0.02538 -0.00070 -0.04050 7 O 0.02496 -0.00087 -0.04264 8 O -0.00530 0.13889 0.10609 9 O -0.00053 -0.13463 0.01178 10 O -0.02438 0.00253 -0.04368 11 O 0.02241 0.00135 -0.04372 12 O 0.01388 0.03881 -0.17263 13 O 0.07288 -0.00983 -0.00529 14 O -0.00035 -0.02852 -0.37034 15 O 0.00041 0.00388 0.42952 16 O -0.45775 0.00015 -0.66088 17 O 0.45783 0.00025 -0.66075 18 O 0.00383 -0.06110 0.04765 19 O -0.00284 -0.07170 0.41096 20 O -0.02509 -0.00146 -0.06256 21 O 0.02449 -0.00266 -0.06613 22 O -0.01110 -0.10526 0.10753 23 O -0.00428 0.14452 0.01315 24 O 0.01915 0.01286 0.00924 25 O -0.01516 0.01477 0.00671 26 O 0.01618 -0.04858 -0.17498 27 O -0.23623 0.34511 -0.04406 28 O 0.20703 0.34248 -0.02946 29 O -0.00019 -0.00070 -0.34972 30 O 0.00131 -0.00002 0.47719 31 O -0.45784 -0.00010 -0.66097 32 O 0.45791 -0.00023 -0.66084 33 O 0.00242 -0.00044 -0.01518 34 O -0.00430 -0.00449 0.59096 35 O -0.02472 0.00036 -0.06303 36 O 0.02407 0.00168 -0.06653 37 O 0.00372 0.00069 -0.00856 38 O -0.00844 0.00472 0.20021 39 O 0.01485 -0.01536 0.01160 40 O -0.01381 -0.01709 0.00937 41 O -0.00315 -0.00128 -0.01151 42 O -0.21669 -0.36160 -0.03037 43 O 0.19617 -0.36791 -0.03212 44 O 0.00007 0.00052 1.41382 45 O 0.00012 -0.00044 1.41341 46 O 0.00013 0.00028 1.42537 47 Ru -0.00000 0.00170 1.65674 48 Ru -0.00028 0.00054 -2.37097 49 Ru -0.00109 -0.06837 0.26541 50 Ru 0.00092 0.00128 -0.31502 51 Ru 0.00016 0.01305 0.00976 52 Ru -0.00073 0.00155 -0.00222 53 Ru -0.00539 -0.10246 0.19282 54 Ru 0.00292 0.00198 -0.09642 55 Ru -0.00002 -0.00172 1.65653 56 Ru -0.00060 -0.01636 -2.37432 57 Ru -0.00153 0.06439 0.26301 58 Ru 0.00183 0.08372 -0.30860 59 Ru 0.00050 -0.00822 0.00566 60 Ru 0.00043 0.16935 0.06065 61 Ru -0.00627 0.09217 0.18640 62 Ru 0.00000 -0.00005 1.65030 63 Ru -0.00054 0.01568 -2.37500 64 Ru -0.00484 -0.00017 0.38740 65 Ru 0.00163 -0.08101 -0.30773 66 Ru 0.00231 0.00070 -0.09155 67 Ru -0.00060 -0.16924 0.05628 68 O -0.01355 0.00382 -0.49460 69 O -0.01055 -0.01177 -0.02557 70 O -0.00176 0.01824 -0.02164 71 O -0.06120 0.00055 0.02172 72 Ni -0.00203 -0.31296 0.08928 73 Ni -0.00183 0.31956 0.09105 74 Ni 0.00956 0.00407 -0.06039 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ni 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 3.196847 -0.008521 20.162078 ( 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 -0.001893 0.036649 23.359992 ( 0.0000, 0.0000, 0.0000) 9 O 3.195336 0.032473 22.651935 ( 0.0000, 0.0000, 0.0000) 10 O 1.239486 1.551794 21.406521 ( 0.0000, 0.0000, 0.0000) 11 O 5.153647 1.551719 21.407174 ( 0.0000, 0.0000, 0.0000) 12 O -0.014060 0.093004 25.840958 ( 0.0000, 0.0000, 0.0000) 13 O 4.411429 1.553155 24.636097 ( 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 3.196763 3.115616 20.162008 ( 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 -0.001200 3.066591 23.358560 ( 0.0000, 0.0000, 0.0000) 23 O 3.196001 3.073955 22.650061 ( 0.0000, 0.0000, 0.0000) 24 O 1.243788 4.653907 21.416050 ( 0.0000, 0.0000, 0.0000) 25 O 5.148722 4.653187 21.416233 ( 0.0000, 0.0000, 0.0000) 26 O -0.012981 3.015007 25.839440 ( 0.0000, 0.0000, 0.0000) 27 O 4.414645 4.574532 24.593003 ( 0.0000, 0.0000, 0.0000) 28 O 1.974655 4.573659 24.591424 ( 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 3.195357 6.216742 20.170647 ( 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 -0.003016 6.215479 23.332869 ( 0.0000, 0.0000, 0.0000) 38 O 3.196333 6.216304 22.670242 ( 0.0000, 0.0000, 0.0000) 39 O 1.243977 7.778239 21.416001 ( 0.0000, 0.0000, 0.0000) 40 O 5.148779 7.778934 21.416028 ( 0.0000, 0.0000, 0.0000) 41 O -0.002594 6.216269 25.705682 ( 0.0000, 0.0000, 0.0000) 42 O 4.412302 7.854435 24.592863 ( 0.0000, 0.0000, 0.0000) 43 O 1.973840 7.855260 24.595645 ( 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 -0.001157 -0.006448 21.440117 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196538 1.553069 21.438954 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193237 -0.046725 24.929885 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004948 1.552857 24.747712 ( 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 -0.001206 3.111702 21.439787 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196046 4.657137 21.448380 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194295 3.149937 24.930533 ( 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 -0.001620 6.215991 21.470464 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196187 7.775841 21.448980 ( 0.0000, 0.0000, 0.0000) 68 O 3.182688 6.201512 26.422941 ( 0.0000, 0.0000, 0.0000) 69 O 3.195572 3.073104 26.600526 ( 0.0000, 0.0000, 0.0000) 70 O 3.194846 0.035007 26.599769 ( 0.0000, 0.0000, 0.0000) 71 O 1.972367 1.551820 24.637443 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004139 7.784730 24.595425 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003179 4.645718 24.594770 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.192767 6.213643 24.702275 ( 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 23:48:11 -3.04 +inf -522.597477 3 1 +0.0057 iter: 2 23:49:11 -2.55 -2.28 -531.630176 3 1 +0.0050 iter: 3 23:50:12 -2.56 -1.59 -523.241411 3 1 +0.0063 iter: 4 23:51:12 -3.56 -2.08 -522.156193 3 1 +0.0087 iter: 5 23:52:12 -4.09 -2.74 -522.092958 3 1 +0.0180 iter: 6 23:53:12 -4.38 -3.09 -522.076509 3 1 +0.0050 iter: 7 23:54:13 -4.78 -3.38 -522.071481 3 1 +0.0006 iter: 8 23:55:13 -5.45 -3.52 -522.070199 2 1 +0.0032 iter: 9 23:56:13 -5.57 -3.71 -522.069938 2 1 -0.0022 iter: 10 23:57:13 -5.79 -3.79 -522.070050 2 1 -0.0013 iter: 11 23:58:13 -5.95 -3.73 -522.070557 2 1 -0.0068 iter: 12 23:59:13 -5.85 -3.83 -522.070131 2 1 -0.0063 iter: 13 00:00:13 -6.00 -3.77 -522.069854 2 1 -0.0147 iter: 14 00:01:13 -5.86 -3.86 -522.070145 2 1 -0.0116 iter: 15 00:02:14 -6.03 -3.95 -522.069750 2 1 -0.0296 iter: 16 00:03:14 -6.05 -4.31 -522.069763 2 1 -0.0089 iter: 17 00:04:14 -6.25 -4.40 -522.069989 1 1 -0.0284 iter: 18 00:05:14 -6.41 -4.46 -522.069924 2 1 +0.0123 iter: 19 00:06:14 -6.28 -4.47 -522.070247 2 1 +0.0034 iter: 20 00:07:14 -6.06 -4.54 -522.070064 2 1 +0.0449 iter: 21 00:08:14 -5.78 -4.55 -522.070595 2 1 +0.0345 iter: 22 00:09:14 -5.67 -4.49 -522.070670 2 1 +0.1018 iter: 23 00:10:14 -5.25 -4.64 -522.072147 2 1 +0.0468 iter: 24 00:11:15 -5.25 -4.59 -522.074210 2 1 +0.1457 iter: 25 00:12:15 -5.27 -4.39 -522.074586 2 1 -0.0180 iter: 26 00:13:15 -5.08 -4.38 -522.079869 2 1 +0.0406 iter: 27 00:14:15 -4.91 -4.14 -522.076028 2 1 -0.1514 iter: 28 00:15:15 -4.66 -4.38 -522.087499 2 1 -0.0954 iter: 29 00:16:16 -4.51 -3.95 -522.086167 2 1 -0.3566 iter: 30 00:17:17 -4.13 -4.10 -522.111892 2 1 -0.1647 iter: 31 00:18:17 -4.18 -3.63 -522.136728 2 1 -0.4568 iter: 32 00:19:17 -4.20 -3.53 -522.147467 2 1 -0.0045 iter: 33 00:20:17 -4.02 -3.34 -522.205637 2 1 -0.1756 iter: 34 00:21:18 -3.72 -3.16 -522.148754 2 1 +0.4222 iter: 35 00:22:18 -3.63 -3.36 -522.240910 3 1 +0.0684 iter: 36 00:23:18 -3.81 -3.06 -522.272308 2 1 +0.1684 iter: 37 00:24:18 -2.91 -3.03 -522.307535 2 1 +0.6393 iter: 38 00:25:19 -3.16 -2.96 -522.345905 2 1 +0.2858 iter: 39 00:26:19 -4.06 -2.96 -522.361154 2 1 +0.2451 iter: 40 00:27:19 -4.37 -2.90 -522.361495 3 1 +0.1997 iter: 41 00:28:20 -4.71 -2.94 -522.373753 3 1 +0.2009 iter: 42 00:29:20 -4.16 -2.93 -522.471406 3 1 +0.1369 iter: 43 00:30:20 -4.03 -2.42 -522.407847 3 1 -0.0139 iter: 44 00:31:20 -3.64 -2.59 -522.581388 3 1 +0.0019 iter: 45 00:32:21 -3.82 -2.32 -522.556490 3 1 -0.0482 iter: 46 00:33:21 -3.25 -2.35 -522.357772 3 1 -0.0459 iter: 47 00:34:21 -3.53 -2.67 -522.346245 2 1 -0.0738 iter: 48 00:35:21 -3.86 -2.70 -522.348214 3 1 -0.0881 iter: 49 00:36:21 -3.54 -2.72 -522.348353 3 1 -0.1282 iter: 50 00:37:21 -3.34 -2.54 -522.310407 3 1 -0.1147 iter: 51 00:38:21 -3.18 -2.58 -522.268039 3 1 -0.1254 iter: 52 00:39:21 -3.40 -2.80 -522.361536 3 1 -0.2525 iter: 53 00:40:21 -3.44 -2.48 -522.233777 3 1 -0.0539 iter: 54 00:41:21 -3.42 -2.98 -522.213850 3 1 +0.0491 iter: 55 00:42:21 -3.18 -2.86 -522.247450 3 1 -0.2559 iter: 56 00:43:21 -3.02 -3.03 -522.251132 3 1 -0.4580 iter: 57 00:44:21 -4.11 -3.12 -522.252517 2 1 -0.4012 iter: 58 00:45:21 -4.17 -3.14 -522.275361 3 1 -0.3280 iter: 59 00:46:21 -4.11 -3.09 -522.287056 3 1 -0.3467 iter: 60 00:47:21 -4.99 -3.10 -522.292320 3 1 -0.3223 iter: 61 00:48:21 -4.62 -3.02 -522.278515 3 1 -0.4050 iter: 62 00:49:21 -4.42 -3.04 -522.277586 3 1 -0.4206 iter: 63 00:50:21 -4.90 -3.04 -522.272238 2 1 -0.4467 iter: 64 00:51:21 -4.59 -3.09 -522.281184 3 1 -0.4435 iter: 65 00:52:21 -4.27 -3.03 -522.265655 3 1 -0.5463 iter: 66 00:53:21 -4.10 -3.28 -522.273941 3 1 -0.5494 iter: 67 00:54:21 -4.23 -3.16 -522.285015 2 1 -0.6232 iter: 68 00:55:21 -4.30 -3.01 -522.287648 2 1 -0.7205 iter: 69 00:56:21 -3.88 -3.09 -522.268319 2 1 -0.4012 iter: 70 00:57:21 -3.45 -3.19 -522.253749 3 1 -0.1651 iter: 71 00:58:22 -3.09 -3.16 -522.316618 2 1 -1.0325 iter: 72 00:59:22 -2.53 -2.97 -522.236820 3 1 +0.3242 iter: 73 01:00:21 -2.97 -2.95 -522.226258 3 1 +0.5178 iter: 74 01:01:22 -3.92 -2.92 -522.207407 3 1 +0.2103 iter: 75 01:02:22 -3.88 -3.15 -522.214458 2 1 +0.4250 iter: 76 01:03:22 -4.37 -3.11 -522.217651 3 1 +0.3077 iter: 77 01:04:22 -4.28 -3.32 -522.231788 2 1 +0.5436 iter: 78 01:05:22 -4.26 -3.03 -522.237000 2 1 +0.4126 iter: 79 01:06:22 -4.26 -3.06 -522.247878 3 1 +0.6275 iter: 80 01:07:23 -3.53 -3.03 -522.248501 3 1 +0.0079 iter: 81 01:08:23 -3.69 -3.22 -522.266434 3 1 -0.1085 iter: 82 01:09:23 -4.69 -3.10 -522.264566 2 1 -0.0696 iter: 83 01:10:23 -3.47 -3.09 -522.349984 3 1 -0.5878 iter: 84 01:11:24 -3.20 -2.88 -522.270738 3 1 +0.2764 iter: 85 01:12:24 -3.06 -3.00 -522.351629 3 1 -0.4846 iter: 86 01:13:24 -3.32 -2.85 -522.368044 3 1 -0.5582 iter: 87 01:14:24 -3.40 -2.76 -522.352018 2 1 -0.6613 iter: 88 01:15:24 -3.33 -2.77 -522.633440 3 1 -0.5474 iter: 89 01:16:24 -3.00 -2.55 -522.237208 3 1 -0.8813 iter: 90 01:17:25 -3.57 -2.87 -522.296704 3 1 -0.8357 iter: 91 01:18:25 -3.63 -2.84 -522.363122 2 1 -1.1872 iter: 92 01:19:25 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