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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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 15:02:22 -110.257962 1.474937 BFGS: 1 15:02:22 -110.379748 1.461509 BFGS: 2 15:02:22 -110.641757 1.427457 BFGS: 3 15:02:22 -110.873702 1.390004 BFGS: 4 15:02:23 -111.109451 1.654354 BFGS: 5 15:02:23 -111.314649 1.616650 BFGS: 6 15:02:23 -111.497840 1.519972 BFGS: 7 15:02:23 -111.668876 1.385339 BFGS: 8 15:02:23 -111.831621 1.238494 BFGS: 9 15:02:24 -111.987725 1.119767 BFGS: 10 15:02:24 -112.139164 1.050628 BFGS: 11 15:02:24 -112.286407 1.008104 BFGS: 12 15:02:24 -112.427839 0.967121 BFGS: 13 15:02:25 -112.563223 0.926128 BFGS: 14 15:02:25 -112.692479 0.885174 BFGS: 15 15:02:25 -112.815490 0.844276 BFGS: 16 15:02:25 -112.932096 0.803424 BFGS: 17 15:02:26 -113.042116 0.762575 BFGS: 18 15:02:26 -113.145362 0.721662 BFGS: 19 15:02:26 -113.241665 0.680592 BFGS: 20 15:02:26 -113.330900 0.639261 BFGS: 21 15:02:26 -113.413009 0.597549 BFGS: 22 15:02:27 -113.488009 0.555213 BFGS: 23 15:02:27 -113.556023 0.511834 BFGS: 24 15:02:27 -113.617054 0.466508 BFGS: 25 15:02:27 -113.671188 0.419095 BFGS: 26 15:02:28 -113.718678 0.369594 BFGS: 27 15:02:28 -113.759950 0.318061 BFGS: 28 15:02:28 -113.795605 0.264609 BFGS: 29 15:02:28 -113.826403 0.262412 BFGS: 30 15:02:28 -113.853250 0.285528 BFGS: 31 15:02:28 -113.877211 0.339114 BFGS: 32 15:02:29 -113.899619 0.385137 BFGS: 33 15:02:29 -113.921831 0.411825 BFGS: 34 15:02:29 -113.937615 0.386693 BFGS: 35 15:02:30 -113.953548 0.313046 BFGS: 36 15:02:30 -113.959354 0.268278 BFGS: 37 15:02:30 -113.964592 0.227706 BFGS: 38 15:02:30 -113.971646 0.188086 BFGS: 39 15:02:31 -113.983989 0.180627 BFGS: 40 15:02:31 -113.997783 0.233646 BFGS: 41 15:02:31 -114.007259 0.223602 BFGS: 42 15:02:32 -114.014177 0.170377 BFGS: 43 15:02:32 -114.019030 0.136877 BFGS: 44 15:02:32 -114.025760 0.134229 BFGS: 45 15:02:33 -114.032364 0.142364 BFGS: 46 15:02:33 -114.038391 0.150750 BFGS: 47 15:02:33 -114.043882 0.119053 BFGS: 48 15:02:34 -114.048257 0.093635 BFGS: 49 15:02:34 -114.050348 0.085046 BFGS: 50 15:02:34 -114.051235 0.083904 BFGS: 51 15:02:35 -114.051606 0.085723 BFGS: 52 15:02:35 -114.051894 0.087900 BFGS: 53 15:02:36 -114.052104 0.088519 BFGS: 54 15:02:36 -114.052295 0.087565 BFGS: 55 15:02:37 -114.052394 0.085961 BFGS: 56 15:02:37 -114.052450 0.084514 BFGS: 57 15:02:38 -114.052476 0.083801 BFGS: 58 15:02:38 -114.052493 0.083532 BFGS: 59 15:02:38 -114.052503 0.083874 BFGS: 60 15:02:39 -114.052512 0.085009 BFGS: 61 15:02:40 -114.052516 0.085863 BFGS: 62 15:02:40 -114.052518 0.086604 BFGS: 63 15:02:41 -114.052519 0.086893 BFGS: 64 15:02:41 -114.052520 0.087207 BFGS: 65 15:02:42 -114.052520 0.087232 BFGS: 66 15:02:42 -114.052521 0.087435 BFGS: 67 15:02:42 -114.052523 0.087636 BFGS: 68 15:02:43 -114.052530 0.088007 BFGS: 69 15:02:43 -114.052546 0.088549 BFGS: 70 15:02:44 -114.052589 0.089415 BFGS: 71 15:02:44 -114.052699 0.090735 BFGS: 72 15:02:45 -114.052989 0.092710 BFGS: 73 15:02:45 -114.053734 0.095435 BFGS: 74 15:02:46 -114.055613 0.098451 BFGS: 75 15:02:46 -114.060036 0.136282 BFGS: 76 15:02:47 -114.068700 0.177803 BFGS: 77 15:02:47 -114.079928 0.164909 BFGS: 78 15:02:48 -114.087776 0.080848 BFGS: 79 15:02:48 -114.089830 0.012102 BFGS: 80 15:02:49 -114.089931 0.001270 BFGS: 81 15:02:49 -114.089933 0.000145 BFGS: 82 15:02:49 -114.089933 0.000022 BFGS: 83 15:02:50 -114.089933 0.000005 BFGS: 84 15:02:50 -114.089933 0.000001 BFGS: 85 15:02:50 -114.089933 0.000000 BFGS: 86 15:02:51 -114.089933 0.000000 BFGS: 87 15:02:51 -114.089933 0.000000 BFGS: 88 15:02:51 -114.089933 0.000000 Minimization converged after 88 steps. Maximum force component: 5.650794382763834e-09 eV/Angstrom Maximum stress component: 2.2818129702589634e-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 = [[4.03291930e-01 4.03291930e-01 0.00000000e+00] [5.96708070e-01 5.96708070e-01 1.05688783e-32] [9.67080700e-02 9.03291930e-01 5.00000000e-01] [9.03291930e-01 9.67080700e-02 5.00000000e-01] [4.81694710e-01 1.34040390e-01 0.00000000e+00] [5.18305290e-01 8.65959610e-01 6.60554891e-33] [3.65959610e-01 9.81694710e-01 5.00000000e-01] [6.34040390e-01 1.83052904e-02 5.00000000e-01] [1.83052904e-02 6.34040390e-01 5.00000000e-01] [9.81694710e-01 3.65959610e-01 5.00000000e-01] [1.34040390e-01 4.81694710e-01 6.60554891e-33] [8.65959610e-01 5.18305290e-01 0.00000000e+00] [7.74679848e-01 3.09765119e-02 1.05482359e-32] [2.25320152e-01 9.69023488e-01 0.00000000e+00] [4.69023488e-01 2.74679848e-01 5.00000000e-01] [5.30976512e-01 7.25320152e-01 5.00000000e-01] [7.25320152e-01 5.30976512e-01 5.00000000e-01] [2.74679848e-01 4.69023488e-01 5.00000000e-01] [3.09765119e-02 7.74679848e-01 0.00000000e+00] [9.69023488e-01 2.25320152e-01 5.44957785e-33] [2.13486816e-01 2.13486816e-01 2.53394348e-01] [7.86513184e-01 7.86513184e-01 2.53394348e-01] [2.86513184e-01 7.13486816e-01 7.53394348e-01] [7.13486816e-01 2.86513184e-01 7.53394348e-01] [2.86513184e-01 7.13486816e-01 2.46605652e-01] [7.13486816e-01 2.86513184e-01 2.46605652e-01] [2.13486816e-01 2.13486816e-01 7.46605652e-01] [7.86513184e-01 7.86513184e-01 7.46605652e-01]] cellpar = Cell([[8.571114272874244, -1.4038614064569384e-35, -1.7923604071743218e-31], [-5.8743811046489945e-36, 8.571114272874238, 2.378096543528986e-17], [-7.415040217375989e-32, 1.2273595636937965e-17, 4.6649990054481405]]) forces = [[-2.12477562e-09 -2.12477562e-09 -5.89532008e-27] [ 2.12477562e-09 2.12477562e-09 5.89530570e-27] [ 2.12477562e-09 -2.12477562e-09 -5.89534883e-27] [-2.12477562e-09 2.12477562e-09 5.89529133e-27] [-3.04789447e-09 3.66367825e-09 1.01650501e-26] [ 3.04789447e-09 -3.66367825e-09 -1.01650788e-26] [-3.66367825e-09 -3.04789447e-09 -8.45651424e-27] [ 3.66367825e-09 3.04789447e-09 8.45652861e-27] [ 3.04789447e-09 3.66367825e-09 1.01650644e-26] [-3.04789447e-09 -3.66367825e-09 -1.01650501e-26] [ 3.66367825e-09 -3.04789447e-09 -8.45652861e-27] [-3.66367825e-09 3.04789447e-09 8.45651424e-27] [-1.16189992e-09 -1.71391572e-09 -4.75528344e-27] [ 1.16189992e-09 1.71391572e-09 4.75534094e-27] [ 1.71391572e-09 -1.16189992e-09 -3.22374677e-27] [-1.71391572e-09 1.16189992e-09 3.22374677e-27] [ 1.16189992e-09 -1.71391572e-09 -4.75534094e-27] [-1.16189992e-09 1.71391572e-09 4.75528344e-27] [-1.71391572e-09 -1.16189992e-09 -3.22374677e-27] [ 1.71391572e-09 1.16189992e-09 3.22373239e-27] [ 2.36842968e-10 2.36842968e-10 -5.65079438e-09] [-2.36842968e-10 -2.36842968e-10 -5.65079438e-09] [-2.36842968e-10 2.36842968e-10 -5.65079438e-09] [ 2.36842968e-10 -2.36842968e-10 -5.65079438e-09] [-2.36842968e-10 2.36842968e-10 5.65079438e-09] [ 2.36842968e-10 -2.36842968e-10 5.65079438e-09] [ 2.36842968e-10 2.36842968e-10 5.65079438e-09] [-2.36842968e-10 -2.36842968e-10 5.65079438e-09]] stress = [-9.74021908e-11 -9.74021908e-11 -2.28181297e-10 5.24972122e-26 6.16540505e-34 -6.84497465e-50] energy per atom = -4.074640450188012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0