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 10:18:07 -135.567050 1.3961 BFGS: 1 10:18:07 -135.948331 1.2729 BFGS: 2 10:18:07 -136.712959 1.2093 BFGS: 3 10:18:07 -137.288538 1.1576 BFGS: 4 10:18:07 -137.765148 1.1695 BFGS: 5 10:18:07 -138.181447 1.1832 BFGS: 6 10:18:07 -138.575382 1.1987 BFGS: 7 10:18:07 -138.935270 1.1961 BFGS: 8 10:18:07 -139.258435 1.1752 BFGS: 9 10:18:07 -139.546733 1.1369 BFGS: 10 10:18:07 -139.802845 1.0825 BFGS: 11 10:18:07 -140.029425 1.0133 BFGS: 12 10:18:07 -140.230658 0.9306 BFGS: 13 10:18:07 -140.214090 1.4808 BFGS: 14 10:18:07 -140.367339 0.9500 BFGS: 15 10:18:07 -140.453795 0.9079 BFGS: 16 10:18:07 -140.594349 0.8334 BFGS: 17 10:18:07 -140.706420 0.7660 BFGS: 18 10:18:07 -140.795908 0.7027 BFGS: 19 10:18:08 -140.868816 0.6393 BFGS: 20 10:18:08 -140.929078 0.5755 BFGS: 21 10:18:08 -140.979346 0.5112 BFGS: 22 10:18:08 -141.021400 0.4464 BFGS: 23 10:18:08 -141.056436 0.3809 BFGS: 24 10:18:08 -141.085254 0.3147 BFGS: 25 10:18:08 -141.108397 0.2478 BFGS: 26 10:18:08 -141.126238 0.1801 BFGS: 27 10:18:08 -141.139075 0.1767 BFGS: 28 10:18:08 -141.147255 0.2080 BFGS: 29 10:18:08 -141.151084 0.2315 BFGS: 30 10:18:08 -141.154322 0.2472 BFGS: 31 10:18:08 -141.159009 0.2627 BFGS: 32 10:18:08 -141.162538 0.2650 BFGS: 33 10:18:08 -141.167298 0.2599 BFGS: 34 10:18:08 -141.174545 0.2506 BFGS: 35 10:18:08 -141.182548 0.2426 BFGS: 36 10:18:08 -141.191251 0.2358 BFGS: 37 10:18:08 -141.199560 0.2340 BFGS: 38 10:18:08 -141.208976 0.2318 BFGS: 39 10:18:08 -141.218348 0.2291 BFGS: 40 10:18:08 -141.227765 0.2265 BFGS: 41 10:18:08 -141.237066 0.2230 BFGS: 42 10:18:08 -141.246062 0.2182 BFGS: 43 10:18:08 -141.254473 0.2111 BFGS: 44 10:18:08 -141.262090 0.2013 BFGS: 45 10:18:08 -141.270017 0.2142 BFGS: 46 10:18:08 -141.277571 0.2318 BFGS: 47 10:18:08 -141.285987 0.2475 BFGS: 48 10:18:08 -141.293554 0.2603 BFGS: 49 10:18:08 -141.301582 0.2719 BFGS: 50 10:18:08 -141.309285 0.2807 BFGS: 51 10:18:08 -141.317677 0.2866 BFGS: 52 10:18:08 -141.325693 0.2899 BFGS: 53 10:18:08 -141.334174 0.2904 BFGS: 54 10:18:08 -141.342627 0.2884 BFGS: 55 10:18:08 -141.351282 0.2841 BFGS: 56 10:18:08 -141.359985 0.2778 BFGS: 57 10:18:08 -141.368687 0.2701 BFGS: 58 10:18:08 -141.377325 0.2613 BFGS: 59 10:18:08 -141.385480 0.2571 BFGS: 60 10:18:08 -141.401003 0.2236 BFGS: 61 10:18:08 -141.416081 0.2250 BFGS: 62 10:18:08 -141.430371 0.2294 BFGS: 63 10:18:08 -141.443386 0.2265 BFGS: 64 10:18:08 -141.454105 0.2102 BFGS: 65 10:18:08 -141.462705 0.1911 BFGS: 66 10:18:08 -141.468968 0.1671 BFGS: 67 10:18:08 -141.472646 0.1377 BFGS: 68 10:18:08 -141.473669 0.1238 BFGS: 69 10:18:08 -141.473955 0.1162 BFGS: 70 10:18:08 -141.473977 0.1155 BFGS: 71 10:18:08 -141.474599 0.1010 BFGS: 72 10:18:08 -141.475654 0.0833 BFGS: 73 10:18:08 -141.478355 0.0872 BFGS: 74 10:18:08 -141.482663 0.0838 BFGS: 75 10:18:08 -141.486736 0.0631 BFGS: 76 10:18:08 -141.488861 0.0248 BFGS: 77 10:18:08 -141.489147 0.0056 BFGS: 78 10:18:08 -141.489168 0.0003 BFGS: 79 10:18:08 -141.489168 0.0000 BFGS: 80 10:18:08 -141.489168 0.0000 BFGS: 81 10:18:08 -141.489168 0.0000 Minimization converged after 81 steps. Maximum force component: 8.26721118841502e-09 eV/Angstrom Maximum stress component: 2.433267412499454e-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] [6.86593957e-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] [2.36016673e-16 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([[5.174402778366474, 6.817259383593725e-17, 4.106898115144372e-16], [-2.587201389183238, 4.481164255478146, 8.360462901870257e-16], [1.5147100304938734e-15, 3.5362592988084928e-15, 12.806211661846069]]) forces = [[-9.77840367e-25 -2.28287648e-24 -8.26721119e-09] [ 9.77840374e-25 2.28287674e-24 8.26721119e-09] [-9.77840473e-25 -2.28287652e-24 -8.26721119e-09] [ 9.77840189e-25 2.28287682e-24 8.26721119e-09] [-9.77840360e-25 -2.28287652e-24 -8.26721119e-09] [ 9.77840274e-25 2.28287677e-24 8.26721119e-09] [ 9.77840388e-25 2.28287667e-24 8.26721119e-09] [-9.77840260e-25 -2.28287662e-24 -8.26721119e-09] [ 9.77840416e-25 2.28287662e-24 8.26721119e-09] [-9.77840147e-25 -2.28287669e-24 -8.26721119e-09] [ 9.77840388e-25 2.28287672e-24 8.26721119e-09] [-9.77840076e-25 -2.28287672e-24 -8.26721119e-09] [-5.81919872e-09 -7.66681528e-26 -4.61866949e-25] [ 2.90959936e-09 -5.03957392e-09 -9.40228428e-25] [ 2.90959936e-09 5.03957392e-09 1.40209552e-24] [-5.81919872e-09 -7.66677601e-26 -4.61866809e-25] [ 2.90959936e-09 -5.03957392e-09 -9.40228042e-25] [ 2.90959936e-09 5.03957392e-09 1.40209485e-24] [-5.81919872e-09 -7.66685456e-26 -4.61866809e-25] [ 2.90959936e-09 -5.03957392e-09 -9.40228358e-25] [ 2.90959936e-09 5.03957392e-09 1.40209531e-24] [ 5.81919872e-09 7.66673673e-26 4.61866809e-25] [-2.90959936e-09 5.03957392e-09 9.40228638e-25] [-2.90959936e-09 -5.03957392e-09 -1.40209489e-24] [ 5.81919872e-09 7.66665817e-26 4.61867067e-25] [-2.90959936e-09 5.03957392e-09 9.40228463e-25] [-2.90959936e-09 -5.03957392e-09 -1.40209499e-24] [ 5.81919872e-09 7.66669745e-26 4.61867317e-25] [-2.90959936e-09 5.03957392e-09 9.40228340e-25] [-2.90959936e-09 -5.03957392e-09 -1.40209492e-24]] stress = [-2.43326741e-10 -2.43326741e-10 -1.43917346e-10 1.81433216e-24 6.33844685e-25 -1.55604852e-26] energy per atom = -4.716305612517063 =============================================== ==== 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 10:18:09 -139.030654 0.4983 BFGS: 1 10:18:09 -139.107072 0.4813 BFGS: 2 10:18:09 -139.595773 0.3576 BFGS: 3 10:18:09 -139.999299 0.4026 BFGS: 4 10:18:09 -140.307253 0.4214 BFGS: 5 10:18:09 -140.498708 0.4055 BFGS: 6 10:18:09 -140.419679 1.7305 BFGS: 7 10:18:09 -140.560971 0.3434 BFGS: 8 10:18:09 -140.602786 0.3052 BFGS: 9 10:18:09 -140.735186 0.4166 BFGS: 10 10:18:09 -140.775861 0.4906 BFGS: 11 10:18:09 -140.782950 0.4996 BFGS: 12 10:18:09 -140.808190 0.4814 BFGS: 13 10:18:10 -140.854891 0.4493 BFGS: 14 10:18:10 -140.895629 0.4212 BFGS: 15 10:18:10 -140.931667 0.3961 BFGS: 16 10:18:10 -140.963754 0.3729 BFGS: 17 10:18:10 -140.990626 0.3487 BFGS: 18 10:18:10 -141.013875 0.3251 BFGS: 19 10:18:10 -141.032356 0.3018 BFGS: 20 10:18:10 -141.046294 0.2787 BFGS: 21 10:18:10 -141.056068 0.2559 BFGS: 22 10:18:10 -141.062299 0.2339 BFGS: 23 10:18:10 -141.066122 0.2132 BFGS: 24 10:18:10 -141.069451 0.2094 BFGS: 25 10:18:10 -141.074533 0.2323 BFGS: 26 10:18:10 -141.081115 0.2492 BFGS: 27 10:18:10 -141.088951 0.2618 BFGS: 28 10:18:10 -141.097771 0.2714 BFGS: 29 10:18:10 -141.107363 0.2786 BFGS: 30 10:18:10 -141.117567 0.2840 BFGS: 31 10:18:10 -141.128259 0.2879 BFGS: 32 10:18:10 -141.139344 0.2906 BFGS: 33 10:18:10 -141.150742 0.2923 BFGS: 34 10:18:10 -141.162387 0.2931 BFGS: 35 10:18:10 -141.174221 0.2930 BFGS: 36 10:18:10 -141.186192 0.2923 BFGS: 37 10:18:10 -141.197295 0.2911 BFGS: 38 10:18:10 -141.209848 0.2914 BFGS: 39 10:18:10 -141.223101 0.2912 BFGS: 40 10:18:10 -141.237040 0.2902 BFGS: 41 10:18:10 -141.251594 0.2887 BFGS: 42 10:18:10 -141.266673 0.2867 BFGS: 43 10:18:10 -141.282168 0.2844 BFGS: 44 10:18:10 -141.297963 0.2819 BFGS: 45 10:18:10 -141.313929 0.2792 BFGS: 46 10:18:10 -141.329932 0.2765 BFGS: 47 10:18:10 -141.345831 0.2737 BFGS: 48 10:18:10 -141.362052 0.2706 BFGS: 49 10:18:10 -141.379088 0.2683 BFGS: 50 10:18:10 -141.397610 0.2609 BFGS: 51 10:18:10 -141.424034 0.2032 BFGS: 52 10:18:10 -141.445960 0.1412 BFGS: 53 10:18:10 -141.463722 0.0913 BFGS: 54 10:18:10 -141.476370 0.0946 BFGS: 55 10:18:10 -141.482872 0.0844 BFGS: 56 10:18:10 -141.486501 0.0646 BFGS: 57 10:18:10 -141.488357 0.0380 BFGS: 58 10:18:10 -141.488864 0.0193 BFGS: 59 10:18:10 -141.488935 0.0159 BFGS: 60 10:18:10 -141.488984 0.0084 BFGS: 61 10:18:10 -141.489005 0.0089 BFGS: 62 10:18:10 -141.489099 0.0080 BFGS: 63 10:18:10 -141.489148 0.0050 BFGS: 64 10:18:10 -141.489167 0.0017 BFGS: 65 10:18:10 -141.489168 0.0002 BFGS: 66 10:18:10 -141.489168 0.0000 BFGS: 67 10:18:10 -141.489168 0.0000 BFGS: 68 10:18:10 -141.489168 0.0000 BFGS: 69 10:18:10 -141.489168 0.0000 BFGS: 70 10:18:10 -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 10:18:11 -130.314015 3.8565 BFGS: 1 10:18:11 -132.387399 2.5975 BFGS: 2 10:18:11 -133.806269 1.6612 BFGS: 3 10:18:11 -134.808896 1.3720 BFGS: 4 10:18:11 -135.556083 1.3438 BFGS: 5 10:18:11 -136.175878 1.3072 BFGS: 6 10:18:11 -136.764118 1.2819 BFGS: 7 10:18:11 -137.340615 1.2519 BFGS: 8 10:18:11 -137.896517 1.2316 BFGS: 9 10:18:11 -138.443778 1.2368 BFGS: 10 10:18:11 -138.954625 1.1732 BFGS: 11 10:18:11 -139.400609 1.1539 BFGS: 12 10:18:11 -139.785711 1.1064 BFGS: 13 10:18:11 -140.119949 1.0344 BFGS: 14 10:18:11 -140.418031 0.9426 BFGS: 15 10:18:11 -140.631902 1.1849 BFGS: 16 10:18:11 -140.795887 0.8170 BFGS: 17 10:18:11 -141.085935 0.7088 BFGS: 18 10:18:11 -141.146963 0.7239 BFGS: 19 10:18:11 -141.191490 0.6667 BFGS: 20 10:18:11 -141.246312 0.5923 BFGS: 21 10:18:11 -141.297434 0.5070 BFGS: 22 10:18:12 -141.342210 0.4191 BFGS: 23 10:18:12 -141.379734 0.3308 BFGS: 24 10:18:12 -141.409274 0.2424 BFGS: 25 10:18:12 -141.430155 0.1591 BFGS: 26 10:18:12 -141.441732 0.2037 BFGS: 27 10:18:12 -141.444213 0.2141 BFGS: 28 10:18:12 -141.445137 0.2094 BFGS: 29 10:18:12 -141.451123 0.1716 BFGS: 30 10:18:12 -141.457662 0.1490 BFGS: 31 10:18:12 -141.464359 0.1610 BFGS: 32 10:18:12 -141.471098 0.1533 BFGS: 33 10:18:12 -141.477395 0.1311 BFGS: 34 10:18:12 -141.482683 0.0950 BFGS: 35 10:18:12 -141.486612 0.0516 BFGS: 36 10:18:12 -141.488801 0.0146 BFGS: 37 10:18:12 -141.489116 0.0078 BFGS: 38 10:18:12 -141.489161 0.0029 BFGS: 39 10:18:12 -141.489168 0.0004 BFGS: 40 10:18:12 -141.489168 0.0000 BFGS: 41 10:18:12 -141.489168 0.0000 BFGS: 42 10:18:12 -141.489168 0.0000 BFGS: 43 10:18:12 -141.489168 0.0000 BFGS: 44 10:18:12 -141.489168 0.0000 BFGS: 45 10:18:12 -141.489168 0.0000 Minimization converged after 45 steps. Maximum force component: 5.229560601349546e-10 eV/Angstrom Maximum stress component: 3.7328538108895166e-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 = [[1.05248361e-31 2.21536823e-31 8.77521564e-01] [9.09397029e-32 1.70496917e-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] [2.98235260e-32 4.39847189e-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 6.14665533e-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 1.96003811e-31 7.50000000e-01] [0.00000000e+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 7.69251118e-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([[5.174402778340193, -7.566263659843568e-18, -1.9296373432273766e-32], [-2.5872013891700965, 4.481164255455385, -2.218113202149161e-32], [-5.134128861848202e-32, -1.258922769128477e-30, 12.806211663889437]]) forces = [[-1.41732085e-32 -7.36461519e-32 2.44405354e-10] [-2.83464171e-32 4.90974346e-32 -2.44405354e-10] [ 2.83464171e-32 -4.90974346e-32 2.44405354e-10] [-5.66928342e-32 9.81948692e-32 -2.44405354e-10] [ 1.70078502e-31 -9.81948692e-32 2.44405354e-10] [-2.83464171e-32 -4.90974346e-32 -2.44405354e-10] [-5.66928342e-32 9.81948692e-32 -2.44405354e-10] [-9.79843698e-43 -2.40264235e-41 2.44405354e-10] [ 1.41732085e-32 7.36461519e-32 -2.44405354e-10] [ 1.77165107e-33 3.06858964e-33 2.44405354e-10] [-8.50392512e-32 1.47292304e-31 -2.44405354e-10] [-9.79843698e-43 -2.40264235e-41 2.44405354e-10] [-5.22956060e-10 7.64888201e-28 -7.01549981e-32] [ 2.61478030e-10 -4.52893233e-10 -3.50774990e-31] [ 2.61478030e-10 4.52893233e-10 1.40309996e-31] [-5.22956060e-10 7.64888201e-28 8.41859977e-31] [ 2.61478030e-10 -4.52893233e-10 1.01724747e-30] [ 2.61478030e-10 4.52893233e-10 6.31394983e-31] [-5.22956060e-10 7.64495422e-28 -2.80619992e-31] [ 2.61478030e-10 -4.52893233e-10 -4.20929989e-31] [ 2.61478030e-10 4.52893233e-10 1.40309996e-31] [ 5.22956060e-10 -7.64888201e-28 -2.10464994e-31] [-2.61478030e-10 4.52893233e-10 3.15697491e-31] [-2.61478030e-10 -4.52893233e-10 3.15697491e-31] [ 5.22956060e-10 -7.64495422e-28 -8.41859977e-31] [-2.61478030e-10 4.52893233e-10 -1.40309996e-30] [-2.61478030e-10 -4.52893233e-10 2.80619992e-31] [ 5.22956060e-10 -7.64888201e-28 -1.57848746e-31] [-2.61478030e-10 4.52893233e-10 4.42853425e-31] [-2.61478030e-10 -4.52893233e-10 3.85852490e-31]] stress = [-3.73285381e-11 -3.73285381e-11 5.75733204e-12 -3.81844378e-34 -6.61373854e-34 7.14727827e-27] energy per atom = -4.716305612517075 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0