element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 09:53:11 -38.001651 1.015470 BFGS: 1 09:53:11 -38.074219 1.010623 BFGS: 2 09:53:11 -38.283257 0.987760 BFGS: 3 09:53:11 -38.448004 0.957972 BFGS: 4 09:53:11 -38.581456 0.923386 BFGS: 5 09:53:11 -38.693814 0.884121 BFGS: 6 09:53:11 -38.791300 0.837358 BFGS: 7 09:53:11 -38.880905 0.788099 BFGS: 8 09:53:11 -38.968455 0.739868 BFGS: 9 09:53:11 -39.056632 0.761814 BFGS: 10 09:53:11 -39.145879 0.798710 BFGS: 11 09:53:11 -39.235345 0.811711 BFGS: 12 09:53:11 -39.323838 0.805081 BFGS: 13 09:53:11 -39.410158 0.782457 BFGS: 14 09:53:11 -39.493160 0.746963 BFGS: 15 09:53:11 -39.571823 0.701179 BFGS: 16 09:53:12 -39.645278 0.647164 BFGS: 17 09:53:12 -39.712799 0.586514 BFGS: 18 09:53:12 -39.773778 0.520442 BFGS: 19 09:53:12 -39.827695 0.449854 BFGS: 20 09:53:12 -39.874015 0.375314 BFGS: 21 09:53:12 -39.912342 0.296537 BFGS: 22 09:53:12 -39.942358 0.213462 BFGS: 23 09:53:12 -39.963801 0.127803 BFGS: 24 09:53:12 -39.976552 0.171238 BFGS: 25 09:53:12 -39.981022 0.179189 BFGS: 26 09:53:12 -39.987087 0.170101 BFGS: 27 09:53:12 -39.990599 0.148659 BFGS: 28 09:53:12 -39.993227 0.125557 BFGS: 29 09:53:12 -39.995826 0.106650 BFGS: 30 09:53:12 -39.999546 0.089667 BFGS: 31 09:53:13 -40.003810 0.119187 BFGS: 32 09:53:13 -40.007949 0.122666 BFGS: 33 09:53:13 -40.011814 0.089247 BFGS: 34 09:53:13 -40.015887 0.068027 BFGS: 35 09:53:13 -40.018847 0.043791 BFGS: 36 09:53:13 -40.019969 0.034797 BFGS: 37 09:53:13 -40.020360 0.022914 BFGS: 38 09:53:13 -40.020642 0.017485 BFGS: 39 09:53:13 -40.020881 0.013456 BFGS: 40 09:53:13 -40.021003 0.016314 BFGS: 41 09:53:13 -40.021046 0.018218 BFGS: 42 09:53:13 -40.021076 0.018738 BFGS: 43 09:53:13 -40.021135 0.017841 BFGS: 44 09:53:13 -40.021220 0.014102 BFGS: 45 09:53:13 -40.021310 0.010408 BFGS: 46 09:53:13 -40.021368 0.009720 BFGS: 47 09:53:13 -40.021400 0.006511 BFGS: 48 09:53:14 -40.021421 0.003756 BFGS: 49 09:53:14 -40.021434 0.003554 BFGS: 50 09:53:14 -40.021439 0.002549 BFGS: 51 09:53:14 -40.021440 0.001724 BFGS: 52 09:53:14 -40.021441 0.000967 BFGS: 53 09:53:14 -40.021441 0.000709 BFGS: 54 09:53:14 -40.021442 0.000256 BFGS: 55 09:53:14 -40.021442 0.000038 BFGS: 56 09:53:14 -40.021442 0.000010 BFGS: 57 09:53:14 -40.021442 0.000004 BFGS: 58 09:53:14 -40.021442 0.000001 BFGS: 59 09:53:14 -40.021442 0.000000 BFGS: 60 09:53:14 -40.021442 0.000000 BFGS: 61 09:53:14 -40.021442 0.000000 Minimization converged after 61 steps. Maximum force component: 4.268629992662187e-09 eV/Angstrom Maximum stress component: 2.2695258883918385e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.00113918e-01 4.00113918e-01 0.00000000e+00] [5.99886082e-01 5.99886082e-01 0.00000000e+00] [9.98860818e-02 9.00113918e-01 5.00000000e-01] [9.00113918e-01 9.98860818e-02 5.00000000e-01] [4.68983314e-01 1.31969696e-01 6.59721253e-34] [5.31016686e-01 8.68030304e-01 0.00000000e+00] [3.68030304e-01 9.68983314e-01 5.00000000e-01] [6.31969696e-01 3.10166857e-02 5.00000000e-01] [3.10166857e-02 6.31969696e-01 5.00000000e-01] [9.68983314e-01 3.68030304e-01 5.00000000e-01] [1.31969696e-01 4.68983314e-01 6.10242159e-33] [8.68030304e-01 5.31016686e-01 6.59721253e-34] [7.51526287e-01 5.58538826e-02 0.00000000e+00] [2.48473713e-01 9.44146117e-01 5.60763065e-33] [4.44146117e-01 2.51526287e-01 5.00000000e-01] [5.55853883e-01 7.48473713e-01 5.00000000e-01] [7.48473713e-01 5.55853883e-01 5.00000000e-01] [2.51526287e-01 4.44146117e-01 5.00000000e-01] [5.58538826e-02 7.51526287e-01 0.00000000e+00] [9.44146117e-01 2.48473713e-01 1.64930313e-33] [1.88978804e-01 1.88978804e-01 2.51933161e-01] [8.11021196e-01 8.11021196e-01 2.51933161e-01] [3.11021196e-01 6.88978804e-01 7.51933161e-01] [6.88978804e-01 3.11021196e-01 7.51933161e-01] [3.11021196e-01 6.88978804e-01 2.48066839e-01] [6.88978804e-01 3.11021196e-01 2.48066839e-01] [1.88978804e-01 1.88978804e-01 7.48066839e-01] [8.11021196e-01 8.11021196e-01 7.48066839e-01]] cellpar = Cell([[8.706636142715466, -1.081826493791926e-35, -9.876287907283493e-33], [4.249189192509396e-36, 8.70663614271546, 1.468991000092052e-17], [1.3199165861596895e-32, 7.660180977531364e-18, 4.670893799784681]]) forces = [[-2.88849002e-09 -2.88849002e-09 -4.87348474e-27] [ 2.88849002e-09 2.88849002e-09 4.87354232e-27] [ 2.88849002e-09 -2.88849002e-09 -4.87350273e-27] [-2.88849002e-09 2.88849002e-09 4.87349914e-27] [-1.05018335e-09 -6.89826350e-10 -1.16382327e-27] [ 1.05018335e-09 6.89826350e-10 1.16388084e-27] [ 6.89826350e-10 -1.05018335e-09 -1.77190701e-27] [-6.89826350e-10 1.05018335e-09 1.77192140e-27] [ 1.05018335e-09 -6.89826350e-10 -1.16388084e-27] [-1.05018335e-09 6.89826350e-10 1.16385205e-27] [-6.89826350e-10 -1.05018335e-09 -1.77193579e-27] [ 6.89826350e-10 1.05018335e-09 1.77182065e-27] [ 2.11971586e-09 4.26862999e-09 7.20212613e-27] [-2.11971586e-09 -4.26862999e-09 -7.20206856e-27] [-4.26862999e-09 2.11971586e-09 3.57634493e-27] [ 4.26862999e-09 -2.11971586e-09 -3.57640250e-27] [-2.11971586e-09 4.26862999e-09 7.20206856e-27] [ 2.11971586e-09 -4.26862999e-09 -7.20209375e-27] [ 4.26862999e-09 2.11971586e-09 3.57640250e-27] [-4.26862999e-09 -2.11971586e-09 -3.57634493e-27] [ 1.84345367e-09 1.84345367e-09 3.59701512e-09] [-1.84345367e-09 -1.84345367e-09 3.59701512e-09] [-1.84345367e-09 1.84345367e-09 3.59701512e-09] [ 1.84345367e-09 -1.84345367e-09 3.59701512e-09] [-1.84345367e-09 1.84345367e-09 -3.59701512e-09] [ 1.84345367e-09 -1.84345367e-09 -3.59701512e-09] [ 1.84345367e-09 1.84345367e-09 -3.59701512e-09] [-1.84345367e-09 -1.84345367e-09 -3.59701512e-09]] stress = [-1.26591761e-10 -1.26591761e-10 -2.26952589e-10 1.95364015e-26 1.73148797e-43 -1.78252202e-59] energy per atom = -1.4293372049944788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0