___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node497.cluster Date: Thu Sep 22 13:16:38 2022 Arch: x86_64 Pid: 19705 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2816626.798928 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 85.12 MiB Calculator: 233.94 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 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: 225.47 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 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: 513 Number of bands in calculation: 420 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: 420 bands from LCAO basis set O ONi O O O O Ru Ni O O O O Ni Ru O Ru ORu 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 3.197088 0.011833 20.161900 ( 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 -0.001852 -0.010319 23.356434 ( 0.0000, 0.0000, 0.0000) 9 O 3.196333 -0.016332 22.684091 ( 0.0000, 0.0000, 0.0000) 10 O 1.239905 1.545922 21.425756 ( 0.0000, 0.0000, 0.0000) 11 O 5.153793 1.546067 21.424926 ( 0.0000, 0.0000, 0.0000) 12 O -0.008800 0.087738 25.851220 ( 0.0000, 0.0000, 0.0000) 13 O 4.414525 1.471183 24.633872 ( 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 3.196453 3.100279 20.167296 ( 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 -0.002282 3.107526 23.369872 ( 0.0000, 0.0000, 0.0000) 23 O 3.196546 3.105595 22.699943 ( 0.0000, 0.0000, 0.0000) 24 O 1.246285 4.648195 21.406115 ( 0.0000, 0.0000, 0.0000) 25 O 5.145967 4.647626 21.405352 ( 0.0000, 0.0000, 0.0000) 26 O -0.010381 3.006640 25.830978 ( 0.0000, 0.0000, 0.0000) 27 O 4.415548 4.757970 24.598322 ( 0.0000, 0.0000, 0.0000) 28 O 1.972807 4.755153 24.597770 ( 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 3.196708 6.208894 20.167881 ( 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 -0.002144 6.233224 23.279895 ( 0.0000, 0.0000, 0.0000) 38 O 3.195220 6.225697 22.615733 ( 0.0000, 0.0000, 0.0000) 39 O 1.248397 7.778626 21.388873 ( 0.0000, 0.0000, 0.0000) 40 O 5.143109 7.778844 21.388045 ( 0.0000, 0.0000, 0.0000) 41 O -0.005500 6.256779 25.710993 ( 0.0000, 0.0000, 0.0000) 42 O 4.415224 7.733501 24.581932 ( 0.0000, 0.0000, 0.0000) 43 O 1.970938 7.737180 24.580198 ( 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 -0.001349 -0.010501 21.444246 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196871 1.546575 21.466734 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193831 -0.024134 24.904286 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004023 1.546794 24.783015 ( 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 -0.001068 3.107184 21.454368 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196061 4.659833 21.452326 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001899 6.210106 21.436649 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195841 7.775438 21.443480 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193539 6.186949 24.972224 ( 0.0000, 0.0000, 0.0000) 68 O 3.183164 6.262532 26.639218 ( 0.0000, 0.0000, 0.0000) 69 O 3.189664 3.131802 26.411206 ( 0.0000, 0.0000, 0.0000) 70 O 3.197335 -0.098937 26.582339 ( 0.0000, 0.0000, 0.0000) 71 O 1.973002 1.469382 24.637327 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004209 7.748851 24.577684 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003308 4.757250 24.580847 ( 0.0000, 0.0000, 1.1000) 74 Ni 3.194649 3.132645 24.685986 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:18:02 +0.74 +inf -664.006626 3 1 +0.1092 iter: 2 13:19:03 -0.28 -0.99 -639.515915 36 1 +0.1710 iter: 3 13:20:04 -0.48 -1.01 -699.420694 37 1 +0.4083 iter: 4 13:21:04 -0.64 -0.98 -618.126907 37 1 +0.0190 iter: 5 13:22:05 -0.96 -1.04 -570.742010 37 1 +0.1656 iter: 6 13:23:06 -0.98 -1.16 -582.093243 4 1 +0.3382 iter: 7 13:24:06 -1.07 -1.15 -596.669942 4 1 +0.0338 iter: 8 13:25:07 -1.18 -1.10 -536.169300 36 1 +0.1573 iter: 9 13:26:07 -1.40 -1.33 -534.981701 3 1 +0.0914 iter: 10 13:27:07 -1.47 -1.34 -527.827994 4 1 +0.1192 iter: 11 13:28:08 -1.62 -1.43 -527.255229 4 1 +0.1338 iter: 12 13:29:08 -2.06 -1.45 -532.709401 3 1 +0.0683 iter: 13 13:30:08 -2.10 -1.38 -524.233923 4 1 +0.0918 iter: 14 13:31:09 -2.89 -1.51 -524.014837 4 1 +0.1173 iter: 15 13:32:09 -2.83 -1.53 -523.692072 4 1 +0.1079 iter: 16 13:33:10 -2.52 -1.54 -525.380775 3 1 +0.0694 iter: 17 13:34:10 -2.22 -1.52 -524.190956 4 1 +0.0757 iter: 18 13:35:11 -2.71 -1.56 -524.315406 4 1 +0.0816 iter: 19 13:36:11 -2.93 -1.58 -522.771334 4 1 +0.0752 iter: 20 13:37:13 -3.49 -1.61 -522.699645 3 1 +0.0796 iter: 21 13:38:13 -2.80 -1.62 -523.038591 4 1 +0.0923 iter: 22 13:39:14 -3.45 -1.65 -522.889580 2 1 +0.1314 iter: 23 13:40:14 -2.55 -1.66 -525.703391 4 1 +0.0673 iter: 24 13:41:14 -2.65 -1.64 -522.407319 3 1 +0.0819 iter: 25 13:42:15 -3.21 -1.75 -522.286245 4 1 +0.0775 iter: 26 13:43:17 -3.55 -1.83 -522.252077 3 1 +0.0846 iter: 27 13:44:17 -2.93 -1.87 -525.591133 4 1 +0.0876 iter: 28 13:45:18 -2.98 -1.72 -522.333459 4 1 +0.1270 iter: 29 13:46:18 -3.14 -1.87 -522.265663 3 1 +0.1025 iter: 30 13:47:19 -4.11 -1.88 -522.227802 4 1 +0.1215 iter: 31 13:48:19 -3.70 -1.91 -522.491403 2 1 +0.0819 iter: 32 13:49:19 -2.87 -1.92 -523.253401 4 1 +0.0791 iter: 33 13:50:20 -3.23 -1.98 -522.576184 4 1 +0.1170 iter: 34 13:51:20 -3.40 -1.98 -522.279262 4 1 +0.0781 iter: 35 13:52:21 -3.68 -2.03 -522.545347 4 1 +0.0837 iter: 36 13:53:22 -3.17 -2.03 -522.661667 4 1 +0.1071 iter: 37 13:54:23 -3.02 -2.20 -522.606036 3 1 +0.0713 iter: 38 13:55:23 -3.70 -2.32 -522.369324 3 1 +0.0907 iter: 39 13:56:23 -4.31 -2.71 -522.370370 3 1 +0.1054 iter: 40 13:57:24 -4.84 -2.71 -522.376459 2 1 +0.0900 iter: 41 13:58:24 -5.44 -2.66 -522.372844 3 1 +0.1056 iter: 42 13:59:24 -5.40 -2.69 -522.375837 3 1 +0.0836 iter: 43 14:00:25 -5.53 -2.70 -522.370916 3 1 +0.0885 iter: 44 14:01:26 -5.55 -2.70 -522.367813 3 1 +0.0938 iter: 45 14:02:26 -4.43 -2.69 -522.543923 3 1 +0.0897 iter: 46 14:03:27 -4.24 -2.39 -522.377284 3 1 +0.1161 iter: 47 14:04:27 -4.29 -2.65 -522.364262 3 1 +0.1291 iter: 48 14:05:27 -4.86 -2.81 -522.361344 3 1 +0.1178 iter: 49 14:06:27 -5.28 -2.79 -522.362377 3 1 +0.1335 iter: 50 14:07:28 -5.64 -2.77 -522.358740 3 1 +0.1393 iter: 51 14:08:28 -4.15 -2.82 -522.353620 4 1 +0.1612 iter: 52 14:09:29 -4.70 -2.99 -522.365877 3 1 +0.2046 iter: 53 14:10:29 -5.06 -2.83 -522.362823 3 1 +0.1942 iter: 54 14:11:30 -5.25 -2.84 -522.362011 3 1 +0.3128 iter: 55 14:12:31 -4.49 -2.86 -522.364056 3 1 +0.1544 iter: 56 14:13:31 -4.85 -2.78 -522.358640 3 1 +0.1684 iter: 57 14:14:32 -4.69 -2.91 -522.363733 3 1 +0.1362 iter: 58 14:15:33 -5.30 -2.82 -522.359794 3 1 +0.0755 iter: 59 14:16:33 -5.40 -2.87 -522.358519 2 1 +0.2028 iter: 60 14:17:34 -5.27 -2.89 -522.354978 2 1 +0.2175 iter: 61 14:18:35 -5.37 -2.96 -522.353961 3 1 +0.2403 iter: 62 14:19:35 -5.28 -2.98 -522.358469 3 1 +0.3029 iter: 63 14:20:35 -4.87 -2.91 -522.359624 3 1 +0.3465 iter: 64 14:21:36 -4.63 -2.94 -522.371697 2 1 +0.5065 iter: 65 14:22:37 -4.20 -2.89 -522.367596 2 1 +0.5265 iter: 66 14:23:38 -4.05 -3.03 -522.410571 3 1 +1.0181 iter: 67 14:24:38 -3.55 -2.90 -522.411592 2 1 +0.4448 iter: 68 14:25:38 -3.57 -2.92 -522.527110 3 1 +0.8658 iter: 69 14:26:38 -3.90 -2.62 -522.647902 3 1 +0.1857 iter: 70 14:27:39 -3.79 -2.42 -522.646031 2 1 +0.4201 iter: 71 14:28:39 -3.07 -2.51 -522.815740 3 1 +0.8000 iter: 72 14:29:39 -2.82 -2.45 -523.560660 2 1 +0.9422 iter: 73 14:30:40 -3.34 -2.07 -522.634098 3 1 +1.1412 iter: 74 14:31:41 -3.33 -2.62 -522.672528 2 1 +1.7237 iter: 75 14:32:42 -2.99 -2.87 -522.570798 3 1 -0.1555 iter: 76 14:33:43 -3.49 -2.80 -522.544896 3 1 +0.5104 iter: 77 14:34:43 -3.71 -2.89 -522.944173 3 1 +0.8144 iter: 78 14:35:44 -3.76 -2.25 -522.531107 3 1 +0.6409 iter: 79 14:36:44 -4.65 -2.97 -522.541496 2 1 +0.8132 iter: 80 14:37:44 -4.99 -2.85 -522.528635 2 1 +0.6244 iter: 81 14:38:44 -4.00 -2.89 -522.534734 3 1 -0.1186 iter: 82 14:39:45 -4.37 -2.78 -522.520872 3 1 +0.1724 iter: 83 14:40:46 -4.43 -2.78 -522.526996 3 1 -0.0701 iter: 84 14:41:47 -4.48 -2.78 -522.506872 2 1 +0.0695 iter: 85 14:42:47 -4.78 -2.85 -522.513397 3 1 +0.1662 iter: 86 14:43:47 -5.13 -2.80 -522.501848 2 1 -0.0546 iter: 87 14:44:48 -4.14 -2.90 -522.547839 3 1 -0.3231 iter: 88 14:45:48 -3.68 -2.67 -522.555822 3 1 +0.4114 iter: 89 14:46:48 -3.09 -2.62 -522.626721 3 1 +2.0806 iter: 90 14:47:49 -2.54 -2.92 -522.522253 3 1 -1.8321 iter: 91 14:48:50 -3.22 -2.87 -522.607778 3 1 -0.6384 iter: 92 14:49:51 -3.44 -2.57 -522.575496 3 1 -1.5915 iter: 93 14:50:52 -3.51 -2.83 -522.812487 3 1 -1.0453 iter: 94 14:51:53 -3.37 -2.32 -522.896370 3 1 -0.6149 iter: 95 14:52:53 -3.49 -2.27 -522.519546 3 1 -0.9278 iter: 96 14:53:53 -3.67 -2.84 -522.495161 3 1 -0.9480 iter: 97 14:54:54 -4.18 -2.98 -522.479903 3 1 -0.9907 iter: 98 14:55:55 -4.28 -3.27 -522.508308 3 1 -1.0458 iter: 99 14:56:55 -3.87 -3.11 -522.497595 3 1 -1.1206 iter: 100 14:57:55 -3.65 -2.85 -522.538640 3 1 -1.2066 iter: 101 14:58:54 -3.48 -3.00 -522.678875 2 1 -1.2511 iter: 102 14:59:54 -3.56 -2.50 -522.636836 3 1 -1.4905 iter: 103 15:00:53 -4.21 -2.72 -522.670872 3 1 -1.5637 iter: 104 15:01:52 -3.25 -2.77 -523.167016 4 1 -0.9799 iter: 105 15:02:52 -3.53 -2.19 -522.550959 3 1 -1.1625 iter: 106 15:03:52 -4.05 -2.93 -522.548266 3 1 -1.0928 iter: 107 15:04:52 -3.88 -3.07 -522.600864 3 1 -0.8971 iter: 108 15:05:51 -3.38 -2.89 -522.543415 3 1 -1.7666 iter: 109 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