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: MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_001 ==== 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 09:54:18 -114.036570 1.635494 BFGS: 1 09:54:18 -114.177955 1.619303 BFGS: 2 09:54:18 -114.457287 1.581854 BFGS: 3 09:54:18 -114.712384 1.541421 BFGS: 4 09:54:18 -114.947571 1.498698 BFGS: 5 09:54:19 -115.166385 1.454223 BFGS: 6 09:54:19 -115.371705 1.408411 BFGS: 7 09:54:19 -115.565852 1.361575 BFGS: 8 09:54:19 -115.750668 1.313948 BFGS: 9 09:54:19 -115.927585 1.265698 BFGS: 10 09:54:19 -116.097693 1.216942 BFGS: 11 09:54:19 -116.261787 1.167758 BFGS: 12 09:54:19 -116.420429 1.118192 BFGS: 13 09:54:19 -116.573980 1.068267 BFGS: 14 09:54:19 -116.722639 1.017987 BFGS: 15 09:54:19 -116.866475 0.967344 BFGS: 16 09:54:20 -117.005445 0.916315 BFGS: 17 09:54:20 -117.139415 0.864874 BFGS: 18 09:54:20 -117.268178 0.812986 BFGS: 19 09:54:20 -117.391465 0.760611 BFGS: 20 09:54:20 -117.508956 0.707707 BFGS: 21 09:54:20 -117.620286 0.654228 BFGS: 22 09:54:20 -117.725057 0.600130 BFGS: 23 09:54:20 -117.822837 0.545368 BFGS: 24 09:54:20 -117.913167 0.501037 BFGS: 25 09:54:20 -117.995563 0.467678 BFGS: 26 09:54:20 -118.069516 0.429399 BFGS: 27 09:54:21 -118.134488 0.386041 BFGS: 28 09:54:21 -118.189908 0.337307 BFGS: 29 09:54:22 -118.235165 0.282672 BFGS: 30 09:54:22 -118.269588 0.221177 BFGS: 31 09:54:22 -118.292418 0.150862 BFGS: 32 09:54:22 -118.302746 0.116211 BFGS: 33 09:54:22 -118.304366 0.119334 BFGS: 34 09:54:22 -118.308652 0.106941 BFGS: 35 09:54:22 -118.309912 0.089407 BFGS: 36 09:54:23 -118.310718 0.073858 BFGS: 37 09:54:23 -118.311695 0.072359 BFGS: 38 09:54:23 -118.313641 0.077246 BFGS: 39 09:54:23 -118.316084 0.066995 BFGS: 40 09:54:23 -118.318131 0.045941 BFGS: 41 09:54:23 -118.319281 0.044432 BFGS: 42 09:54:23 -118.320154 0.052350 BFGS: 43 09:54:23 -118.321103 0.055213 BFGS: 44 09:54:23 -118.321856 0.048087 BFGS: 45 09:54:23 -118.322194 0.036861 BFGS: 46 09:54:23 -118.322326 0.029634 BFGS: 47 09:54:23 -118.322467 0.023210 BFGS: 48 09:54:23 -118.322710 0.016570 BFGS: 49 09:54:23 -118.322993 0.015877 BFGS: 50 09:54:23 -118.323187 0.012685 BFGS: 51 09:54:23 -118.323277 0.012234 BFGS: 52 09:54:23 -118.323340 0.011551 BFGS: 53 09:54:24 -118.323422 0.010325 BFGS: 54 09:54:24 -118.323502 0.007137 BFGS: 55 09:54:24 -118.323544 0.006052 BFGS: 56 09:54:24 -118.323555 0.003042 BFGS: 57 09:54:25 -118.323558 0.001700 BFGS: 58 09:54:25 -118.323560 0.001030 BFGS: 59 09:54:25 -118.323560 0.000602 BFGS: 60 09:54:25 -118.323560 0.000409 BFGS: 61 09:54:25 -118.323560 0.000252 BFGS: 62 09:54:25 -118.323560 0.000106 BFGS: 63 09:54:25 -118.323560 0.000069 BFGS: 64 09:54:25 -118.323560 0.000044 BFGS: 65 09:54:26 -118.323560 0.000029 BFGS: 66 09:54:26 -118.323560 0.000011 BFGS: 67 09:54:26 -118.323560 0.000003 BFGS: 68 09:54:26 -118.323560 0.000001 BFGS: 69 09:54:26 -118.323560 0.000000 BFGS: 70 09:54:26 -118.323560 0.000000 Minimization converged after 70 steps. Maximum force component: 3.4663114392707878e-09 eV/Angstrom Maximum stress component: 7.330035040979131e-11 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 = [[4.01853053e-01 4.01853053e-01 4.36157873e-33] [5.98146947e-01 5.98146947e-01 0.00000000e+00] [9.81469472e-02 9.01853053e-01 5.00000000e-01] [9.01853053e-01 9.81469472e-02 5.00000000e-01] [4.68253864e-01 1.31844831e-01 0.00000000e+00] [5.31746136e-01 8.68155169e-01 2.68404845e-33] [3.68155169e-01 9.68253864e-01 5.00000000e-01] [6.31844831e-01 3.17461357e-02 5.00000000e-01] [3.17461357e-02 6.31844831e-01 5.00000000e-01] [9.68253864e-01 3.68155169e-01 5.00000000e-01] [1.31844831e-01 4.68253864e-01 4.69708479e-33] [8.68155169e-01 5.31746136e-01 0.00000000e+00] [7.51676094e-01 5.87648062e-02 0.00000000e+00] [2.48323906e-01 9.41235194e-01 4.02607268e-33] [4.41235194e-01 2.51676094e-01 5.00000000e-01] [5.58764806e-01 7.48323906e-01 5.00000000e-01] [7.48323906e-01 5.58764806e-01 5.00000000e-01] [2.51676094e-01 4.41235194e-01 5.00000000e-01] [5.87648062e-02 7.51676094e-01 0.00000000e+00] [9.41235194e-01 2.48323906e-01 1.34202423e-33] [1.85884781e-01 1.85884781e-01 2.53273424e-01] [8.14115219e-01 8.14115219e-01 2.53273424e-01] [3.14115219e-01 6.85884781e-01 7.53273424e-01] [6.85884781e-01 3.14115219e-01 7.53273424e-01] [3.14115219e-01 6.85884781e-01 2.46726576e-01] [6.85884781e-01 3.14115219e-01 2.46726576e-01] [1.85884781e-01 1.85884781e-01 7.46726576e-01] [8.14115219e-01 8.14115219e-01 7.46726576e-01]] cellpar = Cell([[8.593551508057288, -2.2600432823446243e-36, -1.0314790896572207e-31], [-7.140132766270784e-36, 8.593551508057304, -2.509409379109557e-17], [-6.374450597547572e-32, -1.2943637250231922e-17, 4.592298488953422]]) forces = [[ 3.96803828e-10 3.96803828e-10 -1.15870185e-27] [-3.96803828e-10 -3.96803828e-10 1.15871601e-27] [-3.96803828e-10 3.96803828e-10 -1.15869566e-27] [ 3.96803828e-10 -3.96803828e-10 1.15870982e-27] [ 3.75477214e-11 6.70008481e-10 -1.95650383e-27] [-3.75477214e-11 -6.70008481e-10 1.95650383e-27] [-6.70008481e-10 3.75477214e-11 -1.09657532e-28] [ 6.70008481e-10 -3.75477214e-11 1.09646919e-28] [-3.75477214e-11 6.70008481e-10 -1.95649145e-27] [ 3.75477214e-11 -6.70008481e-10 1.95649676e-27] [ 6.70008481e-10 3.75477214e-11 -1.09647582e-28] [-6.70008481e-10 -3.75477214e-11 1.09657532e-28] [ 1.73434402e-09 1.24254443e-09 -3.62836326e-27] [-1.73434402e-09 -1.24254443e-09 3.62829250e-27] [-1.24254443e-09 1.73434402e-09 -5.06447090e-27] [ 1.24254443e-09 -1.73434402e-09 5.06448505e-27] [-1.73434402e-09 1.24254443e-09 -3.62830665e-27] [ 1.73434402e-09 -1.24254443e-09 3.62836326e-27] [ 1.24254443e-09 1.73434402e-09 -5.06448505e-27] [-1.24254443e-09 -1.73434402e-09 5.06445498e-27] [ 2.10227524e-10 2.10227524e-10 -3.46631144e-09] [-2.10227524e-10 -2.10227524e-10 -3.46631144e-09] [-2.10227524e-10 2.10227524e-10 -3.46631144e-09] [ 2.10227524e-10 -2.10227524e-10 -3.46631144e-09] [-2.10227524e-10 2.10227524e-10 3.46631144e-09] [ 2.10227524e-10 -2.10227524e-10 3.46631144e-09] [ 2.10227524e-10 2.10227524e-10 3.46631144e-09] [-2.10227524e-10 -2.10227524e-10 3.46631144e-09]] stress = [-5.64431741e-11 -5.64431741e-11 -7.33003504e-11 -2.58806499e-26 1.56166425e-34 1.16501438e-50] energy per atom = -4.225841430958587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0