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 16:53:47 -38.001651 1.015470 BFGS: 1 16:53:48 -38.074219 1.010623 BFGS: 2 16:53:48 -38.283257 0.987760 BFGS: 3 16:53:48 -38.448004 0.957972 BFGS: 4 16:53:48 -38.581456 0.923386 BFGS: 5 16:53:48 -38.693814 0.884121 BFGS: 6 16:53:48 -38.791300 0.837358 BFGS: 7 16:53:48 -38.880905 0.788099 BFGS: 8 16:53:48 -38.968455 0.739868 BFGS: 9 16:53:48 -39.056632 0.761814 BFGS: 10 16:53:48 -39.145879 0.798710 BFGS: 11 16:53:48 -39.235345 0.811711 BFGS: 12 16:53:48 -39.323838 0.805081 BFGS: 13 16:53:48 -39.410158 0.782457 BFGS: 14 16:53:48 -39.493160 0.746963 BFGS: 15 16:53:48 -39.571823 0.701179 BFGS: 16 16:53:48 -39.645278 0.647164 BFGS: 17 16:53:48 -39.712799 0.586514 BFGS: 18 16:53:48 -39.773778 0.520442 BFGS: 19 16:53:48 -39.827695 0.449854 BFGS: 20 16:53:48 -39.874015 0.375314 BFGS: 21 16:53:48 -39.912342 0.296537 BFGS: 22 16:53:48 -39.942358 0.213462 BFGS: 23 16:53:48 -39.963801 0.127803 BFGS: 24 16:53:48 -39.976552 0.171238 BFGS: 25 16:53:48 -39.981022 0.179189 BFGS: 26 16:53:48 -39.987087 0.170101 BFGS: 27 16:53:49 -39.990599 0.148659 BFGS: 28 16:53:49 -39.993227 0.125557 BFGS: 29 16:53:49 -39.995826 0.106650 BFGS: 30 16:53:49 -39.999546 0.089667 BFGS: 31 16:53:49 -40.003810 0.119187 BFGS: 32 16:53:49 -40.007949 0.122666 BFGS: 33 16:53:49 -40.011814 0.089247 BFGS: 34 16:53:49 -40.015887 0.068027 BFGS: 35 16:53:49 -40.018847 0.043791 BFGS: 36 16:53:49 -40.019969 0.034797 BFGS: 37 16:53:49 -40.020360 0.022914 BFGS: 38 16:53:49 -40.020642 0.017485 BFGS: 39 16:53:49 -40.020881 0.013456 BFGS: 40 16:53:49 -40.021003 0.016314 BFGS: 41 16:53:49 -40.021046 0.018218 BFGS: 42 16:53:49 -40.021076 0.018738 BFGS: 43 16:53:49 -40.021135 0.017841 BFGS: 44 16:53:49 -40.021220 0.014102 BFGS: 45 16:53:49 -40.021310 0.010408 BFGS: 46 16:53:49 -40.021368 0.009720 BFGS: 47 16:53:49 -40.021400 0.006511 BFGS: 48 16:53:49 -40.021421 0.003756 BFGS: 49 16:53:49 -40.021434 0.003554 BFGS: 50 16:53:49 -40.021439 0.002549 BFGS: 51 16:53:49 -40.021440 0.001724 BFGS: 52 16:53:49 -40.021441 0.000967 BFGS: 53 16:53:50 -40.021441 0.000709 BFGS: 54 16:53:50 -40.021442 0.000256 BFGS: 55 16:53:50 -40.021442 0.000038 BFGS: 56 16:53:50 -40.021442 0.000010 BFGS: 57 16:53:50 -40.021442 0.000004 BFGS: 58 16:53:50 -40.021442 0.000001 BFGS: 59 16:53:50 -40.021442 0.000000 BFGS: 60 16:53:50 -40.021442 0.000000 BFGS: 61 16:53:50 -40.021442 0.000000 Minimization converged after 61 steps. Maximum force component: 4.2686324052288604e-09 eV/Angstrom Maximum stress component: 2.269513335341249e-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 1.31944251e-33] [9.98860818e-02 9.00113918e-01 5.00000000e-01] [9.00113918e-01 9.98860818e-02 5.00000000e-01] [4.68983314e-01 1.31969696e-01 4.12325783e-33] [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 1.31944251e-33] [8.68030304e-01 5.31016686e-01 0.00000000e+00] [7.51526287e-01 5.58538826e-02 0.00000000e+00] [2.48473713e-01 9.44146117e-01 2.63888501e-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 4.61804877e-33] [9.44146117e-01 2.48473713e-01 0.00000000e+00] [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([[8.706636142715457, -2.441970894789868e-36, 1.1540130511527935e-31], [1.738772844886995e-36, 8.706636142715462, 2.3952997136375477e-17], [2.075430899985584e-31, 1.2416328962680151e-17, 4.670893799784684]]) forces = [[-2.88849579e-09 -2.88849579e-09 -7.94661171e-27] [ 2.88849579e-09 2.88849579e-09 7.94658292e-27] [ 2.88849579e-09 -2.88849579e-09 -7.94656853e-27] [-2.88849579e-09 2.88849579e-09 7.94659731e-27] [-1.05019232e-09 -6.89817404e-10 -1.89777016e-27] [ 1.05019232e-09 6.89817404e-10 1.89781334e-27] [ 6.89817404e-10 -1.05019232e-09 -2.88920465e-27] [-6.89817404e-10 1.05019232e-09 2.88926222e-27] [ 1.05019232e-09 -6.89817404e-10 -1.89774138e-27] [-1.05019232e-09 6.89817404e-10 1.89779895e-27] [-6.89817404e-10 -1.05019232e-09 -2.88923344e-27] [ 6.89817404e-10 1.05019232e-09 2.88921904e-27] [ 2.11971923e-09 4.26863241e-09 1.17435182e-26] [-2.11971923e-09 -4.26863241e-09 -1.17434606e-26] [-4.26863241e-09 2.11971923e-09 5.83160107e-27] [ 4.26863241e-09 -2.11971923e-09 -5.83160107e-27] [-2.11971923e-09 4.26863241e-09 1.17434894e-26] [ 2.11971923e-09 -4.26863241e-09 -1.17435182e-26] [ 4.26863241e-09 2.11971923e-09 5.83159747e-27] [-4.26863241e-09 -2.11971923e-09 -5.83162986e-27] [ 1.84345625e-09 1.84345625e-09 3.59701743e-09] [-1.84345625e-09 -1.84345625e-09 3.59701743e-09] [-1.84345625e-09 1.84345625e-09 3.59701743e-09] [ 1.84345625e-09 -1.84345625e-09 3.59701743e-09] [-1.84345625e-09 1.84345625e-09 -3.59701743e-09] [ 1.84345625e-09 -1.84345625e-09 -3.59701743e-09] [ 1.84345625e-09 1.84345625e-09 -3.59701743e-09] [-1.84345625e-09 -1.84345625e-09 -3.59701743e-09]] stress = [-1.26592164e-10 -1.26592164e-10 -2.26951334e-10 7.55735030e-27 1.51544467e-34 1.92795653e-50] energy per atom = -1.4293372049944784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0