___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node490.cluster Date: Wed Sep 21 03:20:27 2022 Arch: x86_64 Pid: 8573 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: {density: 0.0008, eigenstates: 1e-06} eigensolver: {name: dav, niter: 3} 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: -2898506.347428 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0008 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=3, smin=None, normalize=True) Densities: Coarse grid: 32*48*164 grid Fine grid: 64*96*328 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*328 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: 79.80 MiB Calculator: 193.54 MiB Density: 6.08 MiB Arrays: 1.64 MiB Localized functions: 3.97 MiB Mixer: 0.47 MiB Hamiltonian: 1.48 MiB Arrays: 1.22 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 185.98 MiB Arrays psit_nG: 118.12 MiB Eigensolver: 66.77 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: 514 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 O Ru O O Ni ONi O O O O Ru Ru O O ORu O O Ru RuO 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 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.198948 -0.005336 16.405440 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O -0.000588 0.040604 19.589615 ( 0.0000, 0.0000, 0.0000) 9 O 3.205081 0.028922 18.950776 ( 0.0000, 0.0000, 0.0000) 10 O 1.249066 1.551929 17.623453 ( 0.0000, 0.0000, 0.0000) 11 O 5.149795 1.551436 17.623967 ( 0.0000, 0.0000, 0.0000) 12 O 0.003792 -0.001459 21.981937 ( 0.0000, 0.0000, 0.0000) 13 O 4.419587 1.582015 20.878752 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.198397 3.114849 16.411604 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O -0.005029 3.041492 19.552366 ( 0.0000, 0.0000, 0.0000) 23 O 3.201222 3.093820 18.886939 ( 0.0000, 0.0000, 0.0000) 24 O 1.251038 4.673261 17.653672 ( 0.0000, 0.0000, 0.0000) 25 O 5.147212 4.674028 17.652331 ( 0.0000, 0.0000, 0.0000) 26 O 0.000700 3.045632 22.044444 ( 0.0000, 0.0000, 0.0000) 27 O 4.420140 4.611461 20.840375 ( 0.0000, 0.0000, 0.0000) 28 O 1.974377 4.607411 20.834948 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.198630 6.226481 16.415970 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O -0.000031 6.232105 19.617251 ( 0.0000, 0.0000, 0.0000) 38 O 3.202453 6.215439 18.902835 ( 0.0000, 0.0000, 0.0000) 39 O 1.242651 7.786826 17.663450 ( 0.0000, 0.0000, 0.0000) 40 O 5.157364 7.786232 17.661652 ( 0.0000, 0.0000, 0.0000) 41 O 0.021774 6.328919 22.149288 ( 0.0000, 0.0000, 0.0000) 42 O 4.441047 7.818691 20.830816 ( 0.0000, 0.0000, 0.0000) 43 O 1.960971 7.816637 20.813302 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002135 0.009148 17.658542 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199831 1.553978 17.687010 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199886 -0.013495 21.084197 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000530 1.587127 20.900933 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001361 3.121406 17.660480 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199219 4.662664 17.685578 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195908 3.178714 21.181211 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001623 6.223645 17.697449 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199993 7.783619 17.695182 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005059 7.691976 21.002528 ( 0.0000, 0.0000, 0.0000) 69 O 3.175549 6.258963 22.589792 ( 0.0000, 0.0000, 0.0000) 70 O 3.189438 3.066590 22.850374 ( 0.0000, 0.0000, 0.0000) 71 O 3.180205 0.022611 22.770322 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.199107 6.192775 20.869156 ( 0.0000, 0.0000, 1.1000) 73 Ni 0.001041 4.591548 20.878004 ( 0.0000, 0.0000, 1.1000) 74 O 1.977216 1.583959 20.867339 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 32.850374 164 0.2003 Lengths: 6.395400 9.326144 32.850374 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1981 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:21:58 +0.22 +inf -666.359232 3 1 +0.1413 iter: 2 03:23:09 -1.04 -0.99 -660.315780 37 1 +0.0856 iter: 3 03:24:20 -1.52 -0.99 -680.550127 4 1 +0.0877 iter: 4 03:25:30 -1.44 -1.00 -592.432954 36 1 +0.2963 iter: 5 03:26:41 -1.39 -1.13 -580.691297 4 1 +0.1044 iter: 6 03:27:51 -1.66 -1.13 -608.559579 4 1 +0.1179 iter: 7 03:29:02 -1.71 -1.13 -551.435855 33 1 +0.0981 iter: 8 03:30:12 -2.18 -1.26 -543.703758 4 1 +0.1057 iter: 9 03:31:23 -1.71 -1.32 -554.133252 4 1 +0.0452 iter: 10 03:32:33 -2.22 -1.29 -536.521677 2 1 +0.1003 iter: 11 03:33:43 -3.30 -1.39 -531.233445 5 1 +0.0595 iter: 12 03:34:54 -3.47 -1.45 -530.695313 3 1 +0.0549 iter: 13 03:36:04 -2.71 -1.47 -532.732940 4 1 +0.0335 iter: 14 03:37:15 -3.06 -1.44 -527.326368 3 1 +0.0309 iter: 15 03:38:25 -3.02 -1.54 -526.665338 3 1 +0.0224 iter: 16 03:39:36 -4.05 -1.58 -526.689929 3 1 +0.0221 iter: 17 03:40:47 -3.28 -1.58 -527.639538 4 1 +0.0342 iter: 18 03:41:57 -3.11 -1.58 -530.465662 4 1 +0.0259 iter: 19 03:43:08 -3.18 -1.51 -527.191194 2 1 +0.0421 iter: 20 03:44:19 -4.36 -1.59 -526.475278 3 1 +0.0297 iter: 21 03:45:29 -5.17 -1.62 -526.408071 3 1 +0.0392 iter: 22 03:46:40 -4.14 -1.62 -526.400367 4 1 +0.0210 iter: 23 03:47:50 -4.63 -1.64 -526.261837 3 1 +0.0478 iter: 24 03:49:00 -3.02 -1.66 -529.216450 5 1 +0.0353 iter: 25 03:50:11 -2.99 -1.70 -526.459323 4 1 +0.0407 iter: 26 03:51:21 -3.33 -1.99 -529.825031 3 1 +0.0394 iter: 27 03:52:32 -2.94 -1.73 -527.500994 4 1 +0.0457 iter: 28 03:53:42 -3.82 -1.99 -526.649741 3 1 +0.0327 iter: 29 03:54:52 -4.18 -2.16 -526.962264 3 1 -0.0179 iter: 30 03:56:03 -4.72 -2.06 -527.108099 2 1 +0.0460 iter: 31 03:57:13 -4.06 -2.03 -526.593295 3 1 +0.0426 iter: 32 03:58:23 -3.83 -2.17 -526.528357 3 1 +0.0180 iter: 33 03:59:34 -3.68 -2.19 -526.500319 3 1 +0.0455 iter: 34 04:00:43 -3.87 -2.19 -526.346514 3 1 +0.0162 iter: 35 04:01:54 -4.01 -2.28 -526.201751 3 1 +0.0345 iter: 36 04:03:04 -4.66 -2.37 -526.161459 2 1 +0.0215 iter: 37 04:04:15 -4.57 -2.42 -526.119633 3 1 +0.0497 iter: 38 04:05:25 -5.03 -2.53 -526.116029 3 1 -0.0688 iter: 39 04:06:35 -5.26 -2.55 -526.117441 3 1 +0.0785 iter: 40 04:07:46 -5.37 -2.56 -526.130458 2 1 +0.0191 iter: 41 04:08:56 -5.22 -2.54 -526.143741 2 1 +0.2319 iter: 42 04:10:06 -4.96 -2.52 -526.165739 2 1 -0.0576 iter: 43 04:11:17 -4.84 -2.51 -526.166739 2 1 +0.2594 iter: 44 04:12:27 -4.29 -2.55 -526.648978 3 1 -0.1788 iter: 45 04:13:37 -4.30 -2.16 -526.208186 2 1 -0.1206 iter: 46 04:14:48 -4.76 -2.53 -526.351318 3 1 -0.2433 iter: 47 04:15:58 -4.30 -2.35 -526.302973 2 1 +0.0895 iter: 48 04:17:09 -4.57 -2.46 -526.357940 3 1 +0.0779 iter: 49 04:18:19 -3.62 -2.48 -527.080554 4 1 -0.0770 iter: 50 04:19:30 -3.98 -2.04 -526.279037 3 1 -0.0172 iter: 51 04:20:40 -4.83 -2.43 -526.273705 2 1 -0.0668 iter: 52 04:21:50 -5.02 -2.44 -526.252144 2 1 -0.2157 iter: 53 04:23:01 -4.77 -2.48 -526.402868 3 1 -0.4118 iter: 54 04:24:11 -4.58 -2.30 -526.267245 3 1 -0.2637 iter: 55 04:25:20 -4.69 -2.48 -526.293067 3 1 -0.5511 iter: 56 04:26:31 -4.66 -2.41 -526.348583 3 1 -0.1259 iter: 57 04:27:41 -5.02 -2.39 -526.259858 2 1 -0.3089 iter: 58 04:28:51 -4.91 -2.48 -526.312040 2 1 -0.5068 iter: 59 04:30:02 -4.20 -2.39 -526.309394 3 1 -0.4946 iter: 60 04:31:12 -4.09 -2.48 -526.323014 3 1 -0.6446 iter: 61 04:32:22 -3.40 -2.51 -526.930060 3 1 -1.5936 iter: 62 04:33:33 -2.77 -2.22 -526.261892 2 1 +0.2546 iter: 63 04:34:43 -3.70 -2.53 -526.315204 2 1 +0.4054 iter: 64 04:35:53 -3.88 -2.45 -526.216985 2 1 +0.1574 iter: 65 04:37:03 -4.31 -2.50 -526.245601 2 1 +0.4775 iter: 66 04:38:13 -4.19 -2.53 -526.233153 2 1 -0.0889 iter: 67 04:39:24 -4.37 -2.52 -526.358216 2 1 -0.2985 iter: 68 04:40:34 -4.54 -2.37 -526.197038 3 1 -0.1079 iter: 69 04:41:44 -4.68 -2.54 -526.173651 2 1 +0.0493 iter: 70 04:42:54 -4.92 -2.59 -526.190418 2 1 +0.1140 iter: 71 04:44:04 -4.27 -2.61 -526.145740 2 1 -0.1150 iter: 72 04:45:14 -3.30 -2.61 -526.608145 3 1 +0.6131 iter: 73 04:46:24 -2.91 -2.29 -526.060876 3 1 -0.6147 iter: 74 04:47:34 -2.20 -2.54 -526.828621 3 1 +2.0983 iter: 75 04:48:44 -3.17 -2.35 -526.716666 3 1 +2.1296 iter: 76 04:49:54 -3.68 -2.52 -526.694321 3 1 +2.1520 iter: 77 04:51:04 -4.19 -2.52 -526.638636 3 1 +2.0777 iter: 78 04:52:14 -3.96 -2.46 -526.571278 3 1 +1.9834 iter: 79 04:53:24 -4.63 -2.54 -526.592224 2 1 +1.7820 iter: 80 04:54:34 -4.06 -2.53 -526.529851 2 1 +2.0190 iter: 81 04:55:45 -3.91 -2.57 -526.520872 2 1 +1.8026 iter: 82 04:56:55 -4.01 -2.57 -526.543071 2 1 +1.6769 iter: 83 04:58:05 -3.72 -2.63 -526.555099 3 1 +1.3559 iter: 84 04:59:15 -4.18 -2.55 -526.583929 2 1 +1.0605 iter: 85 05:00:25 -3.93 -2.59 -526.672164 3 1 +0.4609 iter: 86 05:01:35 -3.63 -2.51 -526.556691 2 1 +1.5353 iter: 87 05:02:45 -3.43 -2.54 -526.387251 2 1 +1.7197 iter: 88 05:03:56 -3.11 -2.49 -526.595113 3 1 +0.9938 iter: 89 05:05:06 -3.22 -2.63 -526.878962 2 1 -0.5962 iter: 90 05:06:16 -3.33 -2.46 -526.605118 3 1 +1.4300 iter: 91 05:07:26 -3.89 -2.54 -526.517807 2 1 +1.4282 iter: 92 05:08:36 -3.68 -2.58 -526.607542 3 1 +0.9698 iter: 93 05:09:46 -3.08 -2.65 -527.069969 3 1 -0.7842 iter: 94 05:10:56 -3.06 -2.43 -526.606773 3 1 +1.4369 iter: 95 05:12:06 -3.54 -2.55 -526.492834 2 1 +1.5199 iter: 96 05:13:17 -3.35 -2.51 -526.622497 2 1 +0.9016 iter: 97 05:14:27 -3.18 -2.65 -527.007427 3 1 -0.6244 iter: 98 05:15:37 -3.26 -2.45 -526.662094 3 1 +1.4152 iter: 99 05:16:47 -3.79 -2.51 -526.591513 2 1 +1.3201 iter: 100 05:17:57 -3.80 -2.48 -526.619531 2 1 +0.9578 iter: 101 05:19:07 -3.96 -2.67 -526.746152 3 1 +0.2514 iter: 102 05:20:17 -3.78 -2.58 -526.597208 3 1 +1.3641 iter: 103 05:21:27 -4.01 -2.63 -526.712599 2 1 +1.1464 iter: 104 05:22:38 -3.76 -2.35 -526.611046 3 1 +1.0588 iter: 105 05:23:48 -3.54 -2.69 -526.788921 2 1 +0.3917 iter: 106 05:24:58 -3.51 -2.57 -526.631062 3 1 +1.3723 iter: 107 05:26:08 -3.76 -2.57 -526.719089 3 1 +0.9676 iter: 108 05:27:18 -3.67 -2.33 -526.602635 3 1 +1.1482 iter: 109 05:28:28 -3.49 -2.71 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