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 17:55:55 -110.257962 1.474937 BFGS: 1 17:55:56 -110.379748 1.461509 BFGS: 2 17:55:56 -110.641757 1.427457 BFGS: 3 17:55:57 -110.873702 1.390004 BFGS: 4 17:55:57 -111.109451 1.654354 BFGS: 5 17:55:57 -111.314649 1.616650 BFGS: 6 17:55:58 -111.497840 1.519972 BFGS: 7 17:55:58 -111.668876 1.385339 BFGS: 8 17:55:58 -111.831621 1.238494 BFGS: 9 17:55:58 -111.987725 1.119767 BFGS: 10 17:55:58 -112.139164 1.050628 BFGS: 11 17:55:58 -112.286407 1.008104 BFGS: 12 17:55:58 -112.427839 0.967121 BFGS: 13 17:55:59 -112.563223 0.926128 BFGS: 14 17:55:59 -112.692479 0.885174 BFGS: 15 17:55:59 -112.815490 0.844276 BFGS: 16 17:56:00 -112.932096 0.803424 BFGS: 17 17:56:00 -113.042116 0.762575 BFGS: 18 17:56:00 -113.145362 0.721662 BFGS: 19 17:56:01 -113.241665 0.680592 BFGS: 20 17:56:01 -113.330900 0.639261 BFGS: 21 17:56:01 -113.413009 0.597549 BFGS: 22 17:56:01 -113.488009 0.555213 BFGS: 23 17:56:02 -113.556023 0.511834 BFGS: 24 17:56:02 -113.617054 0.466508 BFGS: 25 17:56:02 -113.671188 0.419095 BFGS: 26 17:56:02 -113.718678 0.369594 BFGS: 27 17:56:02 -113.759950 0.318061 BFGS: 28 17:56:02 -113.795605 0.264609 BFGS: 29 17:56:03 -113.826403 0.262412 BFGS: 30 17:56:03 -113.853250 0.285528 BFGS: 31 17:56:03 -113.877211 0.339114 BFGS: 32 17:56:03 -113.899619 0.385137 BFGS: 33 17:56:03 -113.921831 0.411825 BFGS: 34 17:56:04 -113.937615 0.386693 BFGS: 35 17:56:04 -113.953548 0.313046 BFGS: 36 17:56:04 -113.959354 0.268278 BFGS: 37 17:56:04 -113.964592 0.227706 BFGS: 38 17:56:04 -113.971646 0.188086 BFGS: 39 17:56:04 -113.983989 0.180627 BFGS: 40 17:56:04 -113.997783 0.233646 BFGS: 41 17:56:04 -114.007259 0.223602 BFGS: 42 17:56:04 -114.014177 0.170377 BFGS: 43 17:56:04 -114.019030 0.136877 BFGS: 44 17:56:04 -114.025760 0.134229 BFGS: 45 17:56:04 -114.032364 0.142364 BFGS: 46 17:56:04 -114.038391 0.150750 BFGS: 47 17:56:05 -114.043882 0.119053 BFGS: 48 17:56:05 -114.048257 0.093635 BFGS: 49 17:56:05 -114.050348 0.085046 BFGS: 50 17:56:05 -114.051235 0.083904 BFGS: 51 17:56:05 -114.051606 0.085723 BFGS: 52 17:56:05 -114.051894 0.087900 BFGS: 53 17:56:05 -114.052104 0.088519 BFGS: 54 17:56:06 -114.052295 0.087565 BFGS: 55 17:56:06 -114.052394 0.085961 BFGS: 56 17:56:06 -114.052450 0.084514 BFGS: 57 17:56:06 -114.052476 0.083801 BFGS: 58 17:56:07 -114.052493 0.083532 BFGS: 59 17:56:07 -114.052503 0.083874 BFGS: 60 17:56:07 -114.052512 0.085009 BFGS: 61 17:56:08 -114.052516 0.085863 BFGS: 62 17:56:08 -114.052518 0.086604 BFGS: 63 17:56:08 -114.052519 0.086893 BFGS: 64 17:56:09 -114.052520 0.087207 BFGS: 65 17:56:09 -114.052520 0.087232 BFGS: 66 17:56:09 -114.052521 0.087435 BFGS: 67 17:56:09 -114.052523 0.087636 BFGS: 68 17:56:09 -114.052530 0.088007 BFGS: 69 17:56:09 -114.052546 0.088549 BFGS: 70 17:56:10 -114.052589 0.089415 BFGS: 71 17:56:10 -114.052699 0.090735 BFGS: 72 17:56:10 -114.052989 0.092710 BFGS: 73 17:56:10 -114.053734 0.095435 BFGS: 74 17:56:10 -114.055613 0.098451 BFGS: 75 17:56:11 -114.060036 0.136282 BFGS: 76 17:56:11 -114.068700 0.177803 BFGS: 77 17:56:11 -114.079928 0.164909 BFGS: 78 17:56:11 -114.087776 0.080848 BFGS: 79 17:56:11 -114.089830 0.012102 BFGS: 80 17:56:12 -114.089931 0.001270 BFGS: 81 17:56:12 -114.089933 0.000145 BFGS: 82 17:56:12 -114.089933 0.000022 BFGS: 83 17:56:13 -114.089933 0.000005 BFGS: 84 17:56:13 -114.089933 0.000001 BFGS: 85 17:56:13 -114.089933 0.000000 BFGS: 86 17:56:14 -114.089933 0.000000 BFGS: 87 17:56:14 -114.089933 0.000000 BFGS: 88 17:56:14 -114.089933 0.000000 Minimization converged after 88 steps. Maximum force component: 5.650814036313454e-09 eV/Angstrom Maximum stress component: 2.2817924971419023e-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 1.12294332e-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 9.49547656e-33] [5.18305290e-01 8.65959610e-01 0.00000000e+00] [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 0.00000000e+00] [8.65959610e-01 5.18305290e-01 3.30277446e-33] [7.74679848e-01 3.09765119e-02 7.63766593e-33] [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 1.98166467e-32] [9.69023488e-01 2.25320152e-01 0.00000000e+00] [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([[8.57111427287425, -2.789065510185335e-35, 2.52278687732763e-31], [-1.4857106010763894e-35, 8.571114272874238, 2.3470267036919633e-17], [3.402311993890352e-32, 1.2192075673170589e-17, 4.664999005448144]]) forces = [[-2.12475753e-09 -2.12475753e-09 -5.81824854e-27] [ 2.12475753e-09 2.12475753e-09 5.81821979e-27] [ 2.12475753e-09 -2.12475753e-09 -5.81827729e-27] [-2.12475753e-09 2.12475753e-09 5.81821979e-27] [-3.04788939e-09 3.66365071e-09 1.00321395e-26] [ 3.04788939e-09 -3.66365071e-09 -1.00321682e-26] [-3.66365071e-09 -3.04788939e-09 -8.34600137e-27] [ 3.66365071e-09 3.04788939e-09 8.34603012e-27] [ 3.04788939e-09 3.66365071e-09 1.00321682e-26] [-3.04788939e-09 -3.66365071e-09 -1.00321395e-26] [ 3.66365071e-09 -3.04788939e-09 -8.34603012e-27] [-3.66365071e-09 3.04788939e-09 8.34605887e-27] [-1.16190452e-09 -1.71394594e-09 -4.69329512e-27] [ 1.16190452e-09 1.71394594e-09 4.69335262e-27] [ 1.71394594e-09 -1.16190452e-09 -3.18169858e-27] [-1.71394594e-09 1.16190452e-09 3.18164108e-27] [ 1.16190452e-09 -1.71394594e-09 -4.69341012e-27] [-1.16190452e-09 1.71394594e-09 4.69329512e-27] [-1.71394594e-09 -1.16190452e-09 -3.18164108e-27] [ 1.71394594e-09 1.16190452e-09 3.18175608e-27] [ 2.36827666e-10 2.36827666e-10 -5.65081404e-09] [-2.36827666e-10 -2.36827666e-10 -5.65081404e-09] [-2.36827666e-10 2.36827666e-10 -5.65081404e-09] [ 2.36827666e-10 -2.36827666e-10 -5.65081404e-09] [-2.36827666e-10 2.36827666e-10 5.65081404e-09] [ 2.36827666e-10 -2.36827666e-10 5.65081404e-09] [ 2.36827666e-10 2.36827666e-10 5.65081404e-09] [-2.36827666e-10 -2.36827666e-10 5.65081404e-09]] stress = [-9.74005908e-11 -9.74005908e-11 -2.28179250e-10 -9.95077919e-27 -2.31202690e-34 -3.02140441e-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