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_KimLee_2006_PtFe__MO_343168101490_002 ==== 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 16:52:26 -113.842341 1.496841 BFGS: 1 16:52:26 -113.946528 1.481096 BFGS: 2 16:52:26 -114.173453 1.441965 BFGS: 3 16:52:26 -114.381672 1.400185 BFGS: 4 16:52:26 -114.573902 1.356284 BFGS: 5 16:52:26 -114.752526 1.310714 BFGS: 6 16:52:26 -114.919627 1.263892 BFGS: 7 16:52:26 -115.076997 1.216183 BFGS: 8 16:52:26 -115.226142 1.167856 BFGS: 9 16:52:26 -115.368290 1.119108 BFGS: 10 16:52:26 -115.504412 1.070077 BFGS: 11 16:52:26 -115.635246 1.020854 BFGS: 12 16:52:27 -115.761329 0.971493 BFGS: 13 16:52:27 -115.883021 0.922019 BFGS: 14 16:52:27 -116.000536 0.872431 BFGS: 15 16:52:27 -116.113962 0.822711 BFGS: 16 16:52:27 -116.223281 0.772826 BFGS: 17 16:52:27 -116.328386 0.722733 BFGS: 18 16:52:27 -116.429097 0.672378 BFGS: 19 16:52:27 -116.525168 0.621703 BFGS: 20 16:52:27 -116.616300 0.570646 BFGS: 21 16:52:27 -116.702147 0.519142 BFGS: 22 16:52:27 -116.782325 0.467126 BFGS: 23 16:52:27 -116.856410 0.440546 BFGS: 24 16:52:27 -116.923946 0.410424 BFGS: 25 16:52:27 -116.984625 0.375435 BFGS: 26 16:52:27 -117.040750 0.337153 BFGS: 27 16:52:27 -117.091142 0.297865 BFGS: 28 16:52:27 -117.132550 0.253521 BFGS: 29 16:52:27 -117.162955 0.199987 BFGS: 30 16:52:27 -117.181889 0.179377 BFGS: 31 16:52:27 -117.188881 0.214514 BFGS: 32 16:52:27 -117.191804 0.215450 BFGS: 33 16:52:27 -117.197542 0.191918 BFGS: 34 16:52:27 -117.199963 0.163672 BFGS: 35 16:52:27 -117.201705 0.137246 BFGS: 36 16:52:27 -117.203845 0.111076 BFGS: 37 16:52:27 -117.207687 0.098186 BFGS: 38 16:52:27 -117.211985 0.084057 BFGS: 39 16:52:27 -117.215169 0.065666 BFGS: 40 16:52:27 -117.217226 0.064956 BFGS: 41 16:52:27 -117.219233 0.060278 BFGS: 42 16:52:27 -117.221609 0.059828 BFGS: 43 16:52:27 -117.223652 0.043364 BFGS: 44 16:52:27 -117.224596 0.038623 BFGS: 45 16:52:27 -117.224937 0.031345 BFGS: 46 16:52:27 -117.225201 0.023420 BFGS: 47 16:52:27 -117.225461 0.015205 BFGS: 48 16:52:27 -117.225605 0.010630 BFGS: 49 16:52:27 -117.225664 0.008831 BFGS: 50 16:52:27 -117.225705 0.008928 BFGS: 51 16:52:27 -117.225772 0.008966 BFGS: 52 16:52:27 -117.225862 0.013909 BFGS: 53 16:52:27 -117.225952 0.016055 BFGS: 54 16:52:27 -117.226015 0.012363 BFGS: 55 16:52:27 -117.226055 0.006970 BFGS: 56 16:52:27 -117.226081 0.004626 BFGS: 57 16:52:27 -117.226096 0.004735 BFGS: 58 16:52:27 -117.226104 0.003806 BFGS: 59 16:52:27 -117.226108 0.002248 BFGS: 60 16:52:27 -117.226109 0.001304 BFGS: 61 16:52:27 -117.226109 0.000596 BFGS: 62 16:52:28 -117.226110 0.000395 BFGS: 63 16:52:28 -117.226110 0.000147 BFGS: 64 16:52:28 -117.226110 0.000040 BFGS: 65 16:52:28 -117.226110 0.000017 BFGS: 66 16:52:28 -117.226110 0.000004 BFGS: 67 16:52:28 -117.226110 0.000000 BFGS: 68 16:52:28 -117.226110 0.000000 BFGS: 69 16:52:28 -117.226110 0.000000 Minimization converged after 69 steps. Maximum force component: 6.71916539558306e-09 eV/Angstrom Maximum stress component: 7.208115878328364e-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 = [[4.02506824e-01 4.02506824e-01 0.00000000e+00] [5.97493176e-01 5.97493176e-01 1.19691083e-32] [9.74931755e-02 9.02506824e-01 5.00000000e-01] [9.02506824e-01 9.74931755e-02 5.00000000e-01] [4.70538787e-01 1.32976080e-01 2.43122512e-33] [5.29461213e-01 8.67023920e-01 0.00000000e+00] [3.67023920e-01 9.70538787e-01 5.00000000e-01] [6.32976080e-01 2.94612127e-02 5.00000000e-01] [2.94612127e-02 6.32976080e-01 5.00000000e-01] [9.70538787e-01 3.67023920e-01 5.00000000e-01] [1.32976080e-01 4.70538787e-01 8.22876195e-33] [8.67023920e-01 5.29461213e-01 0.00000000e+00] [7.54617160e-01 5.33128931e-02 5.57415503e-33] [2.45382840e-01 9.46687107e-01 0.00000000e+00] [4.46687107e-01 2.54617160e-01 5.00000000e-01] [5.53312893e-01 7.45382840e-01 5.00000000e-01] [7.45382840e-01 5.53312893e-01 5.00000000e-01] [2.54617160e-01 4.46687107e-01 5.00000000e-01] [5.33128931e-02 7.54617160e-01 0.00000000e+00] [9.46687107e-01 2.45382840e-01 2.03641078e-33] [1.91973847e-01 1.91973847e-01 2.53199340e-01] [8.08026153e-01 8.08026153e-01 2.53199340e-01] [3.08026153e-01 6.91973847e-01 7.53199340e-01] [6.91973847e-01 3.08026153e-01 7.53199340e-01] [3.08026153e-01 6.91973847e-01 2.46800660e-01] [6.91973847e-01 3.08026153e-01 2.46800660e-01] [1.91973847e-01 1.91973847e-01 7.46800660e-01] [8.08026153e-01 8.08026153e-01 7.46800660e-01]] cellpar = Cell([[8.613067219385437, 1.775029495343205e-36, 2.3250958958806154e-33], [-2.7886176628616784e-36, 8.613067219385439, -2.3583931780463385e-18], [2.976884731115961e-32, -1.447209570590892e-18, 4.63416163315279]]) forces = [[ 1.87534553e-09 1.87534553e-09 -5.13499081e-28] [-1.87534553e-09 -1.87534553e-09 5.13499081e-28] [-1.87534553e-09 1.87534553e-09 -5.13499081e-28] [ 1.87534553e-09 -1.87534553e-09 5.13499081e-28] [ 5.52591989e-10 -2.14027841e-09 5.86041867e-28] [-5.52591989e-10 2.14027841e-09 -5.86041867e-28] [ 2.14027841e-09 5.52591989e-10 -1.51308372e-28] [-2.14027841e-09 -5.52591989e-10 1.51279811e-28] [-5.52591989e-10 -2.14027841e-09 5.86041867e-28] [ 5.52591989e-10 2.14027841e-09 -5.86041867e-28] [-2.14027841e-09 5.52591989e-10 -1.51279811e-28] [ 2.14027841e-09 -5.52591989e-10 1.51308372e-28] [ 1.81748278e-09 -1.99613452e-09 5.46630126e-28] [-1.81748278e-09 1.99613452e-09 -5.46601566e-28] [ 1.99613452e-09 1.81748278e-09 -4.97598230e-28] [-1.99613452e-09 -1.81748278e-09 4.97655350e-28] [-1.81748278e-09 -1.99613452e-09 5.46630126e-28] [ 1.81748278e-09 1.99613452e-09 -5.46630126e-28] [-1.99613452e-09 1.81748278e-09 -4.97655350e-28] [ 1.99613452e-09 -1.81748278e-09 4.97598230e-28] [-8.30006218e-10 -8.30006218e-10 -6.71916540e-09] [ 8.30006218e-10 8.30006218e-10 -6.71916540e-09] [ 8.30006218e-10 -8.30006218e-10 -6.71916540e-09] [-8.30006218e-10 8.30006218e-10 -6.71916540e-09] [ 8.30006218e-10 -8.30006218e-10 6.71916540e-09] [-8.30006218e-10 8.30006218e-10 6.71916540e-09] [-8.30006218e-10 -8.30006218e-10 6.71916540e-09] [ 8.30006218e-10 8.30006218e-10 6.71916540e-09]] stress = [ 3.43476014e-11 3.43476014e-11 -7.20811588e-11 2.03805672e-26 -3.66711952e-34 1.06429019e-49] energy per atom = -4.1866467750245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0