element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_hR10_167_c_e Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.9060262', '2.7005411', '0.65105974', '0.94598855'] Parameter values for parameter set 1: ['5.150373', '2.7010883', '0.64620856', '0.55367123'] Parameter values for parameter set 2: ['4.9554583', '2.5440558', '0.33966521', '0.56645737'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.65105974] [0.69598855 0. 0.25 ]] spacegroup = 167 cell = [[4.906, 0, 0], [-2.453, 4.2487206309665, 0], [0, 0, 13.2489]] ========================================= Step Time Energy fmax BFGS: 0 17:07:44 -135.567050 1.3961 BFGS: 1 17:07:44 -135.948331 1.2729 BFGS: 2 17:07:44 -136.712959 1.2093 BFGS: 3 17:07:44 -137.288538 1.1576 BFGS: 4 17:07:44 -137.765148 1.1695 BFGS: 5 17:07:44 -138.181447 1.1832 BFGS: 6 17:07:44 -138.575382 1.1987 BFGS: 7 17:07:44 -138.935270 1.1961 BFGS: 8 17:07:44 -139.258435 1.1752 BFGS: 9 17:07:44 -139.546733 1.1369 BFGS: 10 17:07:44 -139.802845 1.0825 BFGS: 11 17:07:44 -140.029425 1.0133 BFGS: 12 17:07:44 -140.230658 0.9306 BFGS: 13 17:07:44 -140.214090 1.4808 BFGS: 14 17:07:44 -140.367339 0.9500 BFGS: 15 17:07:44 -140.453795 0.9079 BFGS: 16 17:07:44 -140.594349 0.8334 BFGS: 17 17:07:44 -140.706420 0.7660 BFGS: 18 17:07:44 -140.795908 0.7027 BFGS: 19 17:07:44 -140.868816 0.6393 BFGS: 20 17:07:44 -140.929078 0.5755 BFGS: 21 17:07:44 -140.979346 0.5112 BFGS: 22 17:07:44 -141.021400 0.4464 BFGS: 23 17:07:44 -141.056436 0.3809 BFGS: 24 17:07:44 -141.085254 0.3147 BFGS: 25 17:07:44 -141.108397 0.2478 BFGS: 26 17:07:44 -141.126238 0.1801 BFGS: 27 17:07:44 -141.139075 0.1767 BFGS: 28 17:07:44 -141.147255 0.2080 BFGS: 29 17:07:44 -141.151084 0.2315 BFGS: 30 17:07:44 -141.154322 0.2472 BFGS: 31 17:07:44 -141.159009 0.2627 BFGS: 32 17:07:44 -141.162538 0.2650 BFGS: 33 17:07:44 -141.167298 0.2599 BFGS: 34 17:07:44 -141.174545 0.2506 BFGS: 35 17:07:44 -141.182548 0.2426 BFGS: 36 17:07:44 -141.191251 0.2358 BFGS: 37 17:07:44 -141.199560 0.2340 BFGS: 38 17:07:44 -141.208976 0.2318 BFGS: 39 17:07:44 -141.218348 0.2291 BFGS: 40 17:07:44 -141.227765 0.2265 BFGS: 41 17:07:44 -141.237066 0.2230 BFGS: 42 17:07:44 -141.246062 0.2182 BFGS: 43 17:07:44 -141.254473 0.2111 BFGS: 44 17:07:44 -141.262090 0.2013 BFGS: 45 17:07:44 -141.270017 0.2142 BFGS: 46 17:07:44 -141.277571 0.2318 BFGS: 47 17:07:44 -141.285987 0.2475 BFGS: 48 17:07:44 -141.293554 0.2603 BFGS: 49 17:07:44 -141.301582 0.2719 BFGS: 50 17:07:44 -141.309285 0.2807 BFGS: 51 17:07:44 -141.317677 0.2866 BFGS: 52 17:07:45 -141.325693 0.2899 BFGS: 53 17:07:45 -141.334174 0.2904 BFGS: 54 17:07:45 -141.342627 0.2884 BFGS: 55 17:07:45 -141.351282 0.2841 BFGS: 56 17:07:45 -141.359985 0.2778 BFGS: 57 17:07:45 -141.368687 0.2701 BFGS: 58 17:07:45 -141.377325 0.2613 BFGS: 59 17:07:45 -141.385480 0.2571 BFGS: 60 17:07:45 -141.401003 0.2236 BFGS: 61 17:07:45 -141.416081 0.2250 BFGS: 62 17:07:45 -141.430371 0.2294 BFGS: 63 17:07:45 -141.443386 0.2265 BFGS: 64 17:07:45 -141.454105 0.2102 BFGS: 65 17:07:45 -141.462705 0.1911 BFGS: 66 17:07:45 -141.468968 0.1671 BFGS: 67 17:07:45 -141.472646 0.1377 BFGS: 68 17:07:45 -141.473669 0.1238 BFGS: 69 17:07:45 -141.473955 0.1162 BFGS: 70 17:07:45 -141.473977 0.1155 BFGS: 71 17:07:45 -141.474599 0.1010 BFGS: 72 17:07:45 -141.475654 0.0833 BFGS: 73 17:07:45 -141.478355 0.0872 BFGS: 74 17:07:45 -141.482663 0.0838 BFGS: 75 17:07:45 -141.486736 0.0631 BFGS: 76 17:07:45 -141.488861 0.0248 BFGS: 77 17:07:45 -141.489147 0.0056 BFGS: 78 17:07:45 -141.489168 0.0003 BFGS: 79 17:07:45 -141.489168 0.0000 BFGS: 80 17:07:45 -141.489168 0.0000 BFGS: 81 17:07:45 -141.489168 0.0000 Minimization converged after 81 steps. Maximum force component: 8.267311861790904e-09 eV/Angstrom Maximum stress component: 2.433260197914083e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.00000000e+00 6.22478436e-01] [1.00000000e+00 1.00000000e+00 8.77521564e-01] [6.66666667e-01 3.33333333e-01 9.55811769e-01] [6.66666667e-01 3.33333333e-01 2.10854897e-01] [3.33333333e-01 6.66666667e-01 2.89145103e-01] [3.33333333e-01 6.66666667e-01 5.44188231e-01] [5.86195912e-18 6.80507453e-17 3.77521564e-01] [1.88614764e-17 0.00000000e+00 1.22478436e-01] [6.66666667e-01 3.33333333e-01 7.10854897e-01] [6.66666667e-01 3.33333333e-01 4.55811769e-01] [3.33333333e-01 6.66666667e-01 4.41882307e-02] [3.33333333e-01 6.66666667e-01 7.89145103e-01] [7.43591779e-01 0.00000000e+00 2.50000000e-01] [1.28736367e-16 7.43591779e-01 2.50000000e-01] [2.56408221e-01 2.56408221e-01 2.50000000e-01] [4.10258445e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.69251118e-02 5.83333333e-01] [9.23074888e-01 5.89741555e-01 5.83333333e-01] [7.69251118e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.10258445e-01 9.16666667e-01] [5.89741555e-01 9.23074888e-01 9.16666667e-01] [2.56408221e-01 1.00000000e+00 7.50000000e-01] [6.43681835e-17 2.56408221e-01 7.50000000e-01] [7.43591779e-01 7.43591779e-01 7.50000000e-01] [9.23074888e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.89741555e-01 8.33333333e-02] [4.10258445e-01 7.69251118e-02 8.33333333e-02] [5.89741555e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.23074888e-01 4.16666667e-01] [7.69251118e-02 4.10258445e-01 4.16666667e-01]] cellpar = Cell([[5.174402778366475, 7.703954259830611e-17, 4.106898092510609e-16], [-2.5872013891832384, 4.481164255478145, 8.360462856572679e-16], [1.5147100240470118e-15, 3.5362592802013186e-15, 12.806211661846058]]) forces = [[-9.77852235e-25 -2.28290446e-24 -8.26731186e-09] [ 9.77852073e-25 2.28290431e-24 8.26731186e-09] [-9.77852376e-25 -2.28290450e-24 -8.26731186e-09] [ 9.77851979e-25 2.28290431e-24 8.26731186e-09] [-9.77852263e-25 -2.28290450e-24 -8.26731186e-09] [ 9.77851923e-25 2.28290431e-24 8.26731186e-09] [ 9.77852433e-25 2.28290441e-24 8.26731186e-09] [-9.77852433e-25 -2.28290431e-24 -8.26731186e-09] [ 9.77852263e-25 2.28290431e-24 8.26731186e-09] [-9.77852532e-25 -2.28290431e-24 -8.26731186e-09] [ 9.77852490e-25 2.28290431e-24 8.26731186e-09] [-9.77852320e-25 -2.28290441e-24 -8.26731186e-09] [-5.81920026e-09 -8.66396656e-26 -4.61867490e-25] [ 2.90960013e-09 -5.03957526e-09 -9.40228602e-25] [ 2.90960013e-09 5.03957526e-09 1.40209469e-24] [-5.81920026e-09 -8.66388800e-26 -4.61867069e-25] [ 2.90960013e-09 -5.03957526e-09 -9.40229865e-25] [ 2.90960013e-09 5.03957526e-09 1.40209637e-24] [-5.81920026e-09 -8.66392728e-26 -4.61868192e-25] [ 2.90960013e-09 -5.03957526e-09 -9.40228181e-25] [ 2.90960013e-09 5.03957526e-09 1.40209525e-24] [ 5.81920026e-09 8.66388800e-26 4.61867069e-25] [-2.90960013e-09 5.03957526e-09 9.40225936e-25] [-2.90960013e-09 -5.03957526e-09 -1.40209637e-24] [ 5.81920026e-09 8.66396656e-26 4.61866929e-25] [-2.90960013e-09 5.03957526e-09 9.40228462e-25] [-2.90960013e-09 -5.03957526e-09 -1.40209497e-24] [ 5.81920026e-09 8.66392728e-26 4.61867209e-25] [-2.90960013e-09 5.03957526e-09 9.40226918e-25] [-2.90960013e-09 -5.03957526e-09 -1.40209785e-24]] stress = [-2.43326020e-10 -2.43326020e-10 -1.43916460e-10 1.81432120e-24 6.33840874e-25 -1.46864262e-25] energy per atom = -4.716305612517065 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.64620856] [0.69632877 0. 0.25 ]] spacegroup = 167 cell = [[5.1504, 0, 0], [-2.5752, 4.4603772396514, 0], [0, 0, 13.9116]] ========================================= Step Time Energy fmax BFGS: 0 17:07:46 -139.030654 0.4983 BFGS: 1 17:07:46 -139.107072 0.4813 BFGS: 2 17:07:46 -139.595773 0.3576 BFGS: 3 17:07:46 -139.999299 0.4026 BFGS: 4 17:07:46 -140.307253 0.4214 BFGS: 5 17:07:46 -140.498708 0.4055 BFGS: 6 17:07:46 -140.419679 1.7305 BFGS: 7 17:07:46 -140.560971 0.3434 BFGS: 8 17:07:46 -140.602786 0.3052 BFGS: 9 17:07:46 -140.735186 0.4166 BFGS: 10 17:07:46 -140.775861 0.4906 BFGS: 11 17:07:46 -140.782950 0.4996 BFGS: 12 17:07:46 -140.808190 0.4814 BFGS: 13 17:07:46 -140.854891 0.4493 BFGS: 14 17:07:46 -140.895629 0.4212 BFGS: 15 17:07:46 -140.931667 0.3961 BFGS: 16 17:07:46 -140.963754 0.3729 BFGS: 17 17:07:46 -140.990626 0.3487 BFGS: 18 17:07:46 -141.013875 0.3251 BFGS: 19 17:07:46 -141.032356 0.3018 BFGS: 20 17:07:46 -141.046294 0.2787 BFGS: 21 17:07:46 -141.056068 0.2559 BFGS: 22 17:07:46 -141.062299 0.2339 BFGS: 23 17:07:46 -141.066122 0.2132 BFGS: 24 17:07:46 -141.069451 0.2094 BFGS: 25 17:07:46 -141.074533 0.2323 BFGS: 26 17:07:46 -141.081115 0.2492 BFGS: 27 17:07:46 -141.088951 0.2618 BFGS: 28 17:07:46 -141.097771 0.2714 BFGS: 29 17:07:46 -141.107363 0.2786 BFGS: 30 17:07:46 -141.117567 0.2840 BFGS: 31 17:07:46 -141.128259 0.2879 BFGS: 32 17:07:46 -141.139344 0.2906 BFGS: 33 17:07:46 -141.150742 0.2923 BFGS: 34 17:07:46 -141.162387 0.2931 BFGS: 35 17:07:46 -141.174221 0.2930 BFGS: 36 17:07:46 -141.186192 0.2923 BFGS: 37 17:07:46 -141.197295 0.2911 BFGS: 38 17:07:46 -141.209848 0.2914 BFGS: 39 17:07:46 -141.223101 0.2912 BFGS: 40 17:07:46 -141.237040 0.2902 BFGS: 41 17:07:46 -141.251594 0.2887 BFGS: 42 17:07:46 -141.266673 0.2867 BFGS: 43 17:07:46 -141.282168 0.2844 BFGS: 44 17:07:46 -141.297963 0.2819 BFGS: 45 17:07:46 -141.313929 0.2792 BFGS: 46 17:07:46 -141.329932 0.2765 BFGS: 47 17:07:46 -141.345831 0.2737 BFGS: 48 17:07:47 -141.362052 0.2706 BFGS: 49 17:07:47 -141.379088 0.2683 BFGS: 50 17:07:47 -141.397610 0.2609 BFGS: 51 17:07:47 -141.424034 0.2032 BFGS: 52 17:07:47 -141.445960 0.1412 BFGS: 53 17:07:47 -141.463722 0.0913 BFGS: 54 17:07:47 -141.476370 0.0946 BFGS: 55 17:07:47 -141.482872 0.0844 BFGS: 56 17:07:47 -141.486501 0.0646 BFGS: 57 17:07:47 -141.488357 0.0380 BFGS: 58 17:07:47 -141.488864 0.0193 BFGS: 59 17:07:47 -141.488935 0.0159 BFGS: 60 17:07:47 -141.488984 0.0084 BFGS: 61 17:07:47 -141.489005 0.0089 BFGS: 62 17:07:47 -141.489099 0.0080 BFGS: 63 17:07:47 -141.489148 0.0050 BFGS: 64 17:07:47 -141.489167 0.0017 BFGS: 65 17:07:47 -141.489168 0.0002 BFGS: 66 17:07:47 -141.489168 0.0000 BFGS: 67 17:07:47 -141.489168 0.0000 BFGS: 68 17:07:47 -141.489168 0.0000 BFGS: 69 17:07:47 -141.489168 0.0000 BFGS: 70 17:07:47 -141.489168 0.0000 Minimization converged after 70 steps. Maximum force component: 3.5602073794501168e-09 eV/Angstrom Maximum stress component: 1.8153561029274502e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.22429099e-31 2.43058341e-31 6.22478436e-01] [1.52252666e-31 3.23240514e-31 8.77521564e-01] [6.66666667e-01 3.33333333e-01 9.55811769e-01] [6.66666667e-01 3.33333333e-01 2.10854897e-01] [3.33333333e-01 6.66666667e-01 2.89145103e-01] [3.33333333e-01 6.66666667e-01 5.44188231e-01] [0.00000000e+00 9.95631504e-17 3.77521564e-01] [0.00000000e+00 3.67711196e-32 1.22478436e-01] [6.66666667e-01 3.33333333e-01 7.10854897e-01] [6.66666667e-01 3.33333333e-01 4.55811769e-01] [3.33333333e-01 6.66666667e-01 4.41882307e-02] [3.33333333e-01 6.66666667e-01 7.89145103e-01] [7.43591779e-01 1.15016560e-31 2.50000000e-01] [1.00000000e+00 7.43591779e-01 2.50000000e-01] [2.56408221e-01 2.56408221e-01 2.50000000e-01] [4.10258445e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.69251119e-02 5.83333333e-01] [9.23074888e-01 5.89741555e-01 5.83333333e-01] [7.69251119e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.10258445e-01 9.16666667e-01] [5.89741555e-01 9.23074888e-01 9.16666667e-01] [2.56408221e-01 2.92873978e-31 7.50000000e-01] [1.00000000e+00 2.56408221e-01 7.50000000e-01] [7.43591779e-01 7.43591779e-01 7.50000000e-01] [9.23074888e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.89741555e-01 8.33333333e-02] [4.10258445e-01 7.69251119e-02 8.33333333e-02] [5.89741555e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.23074888e-01 4.16666667e-01] [7.69251119e-02 4.10258445e-01 4.16666667e-01]] cellpar = Cell([[5.174402778777125, -9.329779782302997e-18, 1.2611019169322886e-30], [-2.5872013893885626, 4.4811642558337805, 2.5250363353941662e-30], [3.3003185059055464e-30, 7.968610755889392e-30, 12.80621166212846]]) forces = [[-1.13385668e-31 1.96389739e-31 9.58632243e-10] [-1.41732088e-32 -4.90974352e-32 -9.58632243e-10] [-1.70078502e-31 9.81948698e-32 9.58632243e-10] [-2.47051338e-40 -5.96504837e-40 -9.58632243e-10] [-5.66928339e-32 9.81948698e-32 9.58632243e-10] [ 1.13385668e-31 -5.96504837e-40 -9.58632243e-10] [-1.41732086e-31 4.90974340e-32 -9.58632243e-10] [-4.53542673e-31 5.96504838e-40 9.58632243e-10] [-2.47051338e-40 -5.96504837e-40 -9.58632243e-10] [-2.83464171e-31 9.81948698e-32 9.58632243e-10] [-1.13385669e-31 -5.96504837e-40 -9.58632243e-10] [-9.21258553e-32 3.68230765e-32 9.58632243e-10] [-3.56020738e-09 6.41849648e-27 -8.33090611e-32] [ 1.78010369e-09 -3.08323003e-09 -6.31394985e-31] [ 1.78010369e-09 3.08323003e-09 4.73546240e-31] [-3.56020738e-09 6.41888926e-27 5.96317483e-31] [ 1.78010369e-09 -3.08323003e-09 1.19263497e-30] [ 1.78010369e-09 3.08323003e-09 7.01549983e-31] [-3.56020738e-09 6.41849648e-27 2.80619991e-31] [ 1.78010369e-09 -3.08323003e-09 -1.68371996e-30] [ 1.78010369e-09 3.08323003e-09 -2.80619990e-31] [ 3.56020738e-09 -6.41888926e-27 2.80619993e-31] [-1.78010369e-09 3.08323003e-09 1.73733151e-39] [-1.78010369e-09 -3.08323003e-09 -1.40309999e-31] [ 3.56020738e-09 -6.41888926e-27 1.96433995e-30] [-1.78010369e-09 3.08323003e-09 2.80619994e-31] [-1.78010369e-09 -3.08323003e-09 -5.61239987e-31] [ 3.56020738e-09 -6.41849648e-27 4.91084987e-31] [-1.78010369e-09 3.08323003e-09 7.01549998e-32] [-1.78010369e-09 -3.08323003e-09 -6.31394985e-31]] stress = [-5.61970919e-11 -5.61970919e-11 -1.81535610e-10 -1.14552831e-33 -1.98411989e-33 -9.69635568e-27] energy per atom = -4.716305612517055 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.83966521] [0.68354263 0. 0.25 ]] spacegroup = 167 cell = [[4.9555, 0, 0], [-2.47775, 4.2915888884538, 0], [0, 0, 12.607]] ========================================= Step Time Energy fmax BFGS: 0 17:07:48 -130.314015 3.8565 BFGS: 1 17:07:48 -132.387399 2.5975 BFGS: 2 17:07:48 -133.806269 1.6612 BFGS: 3 17:07:48 -134.808896 1.3720 BFGS: 4 17:07:48 -135.556083 1.3438 BFGS: 5 17:07:48 -136.175878 1.3072 BFGS: 6 17:07:48 -136.764118 1.2819 BFGS: 7 17:07:48 -137.340615 1.2519 BFGS: 8 17:07:48 -137.896517 1.2316 BFGS: 9 17:07:48 -138.443778 1.2368 BFGS: 10 17:07:48 -138.954625 1.1732 BFGS: 11 17:07:48 -139.400609 1.1539 BFGS: 12 17:07:48 -139.785711 1.1064 BFGS: 13 17:07:48 -140.119949 1.0344 BFGS: 14 17:07:48 -140.418031 0.9426 BFGS: 15 17:07:48 -140.631902 1.1849 BFGS: 16 17:07:48 -140.795887 0.8170 BFGS: 17 17:07:48 -141.085935 0.7088 BFGS: 18 17:07:48 -141.146963 0.7239 BFGS: 19 17:07:48 -141.191490 0.6667 BFGS: 20 17:07:48 -141.246312 0.5923 BFGS: 21 17:07:48 -141.297434 0.5070 BFGS: 22 17:07:48 -141.342210 0.4191 BFGS: 23 17:07:48 -141.379734 0.3308 BFGS: 24 17:07:48 -141.409274 0.2424 BFGS: 25 17:07:48 -141.430155 0.1591 BFGS: 26 17:07:48 -141.441732 0.2037 BFGS: 27 17:07:48 -141.444213 0.2141 BFGS: 28 17:07:48 -141.445137 0.2094 BFGS: 29 17:07:48 -141.451123 0.1716 BFGS: 30 17:07:48 -141.457662 0.1490 BFGS: 31 17:07:48 -141.464359 0.1610 BFGS: 32 17:07:48 -141.471098 0.1533 BFGS: 33 17:07:48 -141.477395 0.1311 BFGS: 34 17:07:48 -141.482683 0.0950 BFGS: 35 17:07:48 -141.486612 0.0516 BFGS: 36 17:07:48 -141.488801 0.0146 BFGS: 37 17:07:48 -141.489116 0.0078 BFGS: 38 17:07:48 -141.489161 0.0029 BFGS: 39 17:07:48 -141.489168 0.0004 BFGS: 40 17:07:48 -141.489168 0.0000 BFGS: 41 17:07:48 -141.489168 0.0000 BFGS: 42 17:07:48 -141.489168 0.0000 BFGS: 43 17:07:48 -141.489168 0.0000 BFGS: 44 17:07:48 -141.489168 0.0000 BFGS: 45 17:07:48 -141.489168 0.0000 Minimization converged after 45 steps. Maximum force component: 5.230073231208237e-10 eV/Angstrom Maximum stress component: 3.7331045664530684e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.08072133e-31 2.16059394e-31 8.77521564e-01] [8.66607832e-32 1.73663229e-31 6.22478436e-01] [6.66666667e-01 3.33333333e-01 2.10854897e-01] [6.66666667e-01 3.33333333e-01 9.55811769e-01] [3.33333333e-01 6.66666667e-01 5.44188231e-01] [3.33333333e-01 6.66666667e-01 2.89145103e-01] [1.06623881e-32 4.79330381e-32 1.22478436e-01] [0.00000000e+00 1.03478973e-16 3.77521564e-01] [6.66666667e-01 3.33333333e-01 4.55811769e-01] [6.66666667e-01 3.33333333e-01 7.10854897e-01] [3.33333333e-01 6.66666667e-01 7.89145103e-01] [3.33333333e-01 6.66666667e-01 4.41882307e-02] [7.43591779e-01 6.78280411e-32 2.50000000e-01] [1.00000000e+00 7.43591779e-01 2.50000000e-01] [2.56408221e-01 2.56408221e-01 2.50000000e-01] [4.10258445e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.69251118e-02 5.83333333e-01] [9.23074888e-01 5.89741555e-01 5.83333333e-01] [7.69251118e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.10258445e-01 9.16666667e-01] [5.89741555e-01 9.23074888e-01 9.16666667e-01] [2.56408221e-01 1.86163853e-31 7.50000000e-01] [2.14560612e-17 2.56408221e-01 7.50000000e-01] [7.43591779e-01 7.43591779e-01 7.50000000e-01] [9.23074888e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.89741555e-01 8.33333333e-02] [4.10258445e-01 7.69251118e-02 8.33333333e-02] [5.89741555e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.23074888e-01 4.16666667e-01] [7.69251118e-02 4.10258445e-01 4.16666667e-01]] cellpar = Cell([[5.17440277834019, 5.024238619283785e-18, -1.9297183280227303e-32], [-2.587201389170095, 4.481164255455385, -2.2183093579030673e-32], [-5.134343647894442e-32, -1.2589352044056963e-30, 12.806211663889437]]) forces = [[ 7.08660427e-33 1.22743586e-32 2.44407874e-10] [ 1.41732085e-32 2.45487173e-32 -2.44407874e-10] [ 5.66928342e-32 -2.40269086e-41 2.44407874e-10] [ 5.66928342e-32 2.40269087e-41 -2.44407874e-10] [-1.41732085e-32 2.45487173e-32 2.44407874e-10] [ 9.79894797e-43 2.40269086e-41 -2.44407874e-10] [-5.66928342e-32 2.40269086e-41 -2.44407874e-10] [ 5.66928342e-32 2.45487173e-32 2.44407874e-10] [-2.12598128e-32 3.68230760e-32 -2.44407874e-10] [ 1.27558877e-31 -2.45487173e-32 2.44407874e-10] [-5.66928342e-32 2.40269086e-41 -2.44407874e-10] [ 5.66928342e-32 -2.40269086e-41 2.44407874e-10] [-5.23007323e-10 -5.07632959e-28 7.01549981e-32] [ 2.61503662e-10 -4.52937628e-10 7.01549981e-31] [ 2.61503662e-10 4.52937628e-10 7.01549981e-32] [-5.23007323e-10 -5.08418518e-28 -7.01549981e-32] [ 2.61503662e-10 -4.52937628e-10 -2.80619992e-31] [ 2.61503662e-10 4.52937628e-10 -4.19265556e-42] [-5.23007323e-10 -5.07829348e-28 2.10464994e-31] [ 2.61503662e-10 -4.52937628e-10 1.40309996e-31] [ 2.61503662e-10 4.52937628e-10 -4.19265556e-42] [ 5.23007323e-10 5.07632959e-28 7.01549981e-32] [-2.61503662e-10 4.52937628e-10 -2.10464994e-31] [-2.61503662e-10 -4.52937628e-10 -4.91084987e-31] [ 5.23007323e-10 5.08025738e-28 -1.40309996e-31] [-2.61503662e-10 4.52937628e-10 -4.20929989e-31] [-2.61503662e-10 -4.52937628e-10 -7.01549981e-31] [ 5.23007323e-10 5.07829348e-28 7.01549981e-32] [-2.61503662e-10 4.52937628e-10 -3.33236241e-31] [-2.61503662e-10 -4.52937628e-10 -4.82315612e-32]] stress = [-3.73310457e-11 -3.73310457e-11 5.75692525e-12 -3.81844378e-34 -1.06327485e-42 -5.49096670e-27] energy per atom = -4.716305612517073 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0