element(s): ['Fe', 'Si'] AFLOW prototype label: AB2_oC48_64_df_2g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8779', '0.78117819', '0.78998573', '0.21624666', '0.19293808', '0.81591147', '0.12823921', '0.72690822', '0.94929435', '0.87298184', '0.45617005', '0.77278118'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si', 'Si'] representative atom coordinates = [[0.21624666 0. 0. ] [0. 0.19293808 0.81591147] [0.62823921 0.22690822 0.94929435] [0.37298184 0.95617005 0.77278118]] spacegroup = 64 cell = [[9.8779, 0, 0], [0, 7.7164, 0], [0, 0, 7.8034]] ========================================= Step Time Energy fmax BFGS: 0 15:27:25 -220.160786 7.009191 BFGS: 1 15:27:25 -231.730097 5.887944 BFGS: 2 15:27:25 -238.943384 7.123206 BFGS: 3 15:27:25 -246.450278 10.136962 BFGS: 4 15:27:26 -251.157570 7.138005 BFGS: 5 15:27:26 -253.447166 6.952467 BFGS: 6 15:27:26 -255.160126 5.528738 BFGS: 7 15:27:26 -256.700804 4.815070 BFGS: 8 15:27:26 -258.074024 4.001438 BFGS: 9 15:27:26 -259.303546 3.386210 BFGS: 10 15:27:26 -260.383387 2.820682 BFGS: 11 15:27:26 -261.316109 2.348754 BFGS: 12 15:27:26 -262.108552 1.935400 BFGS: 13 15:27:26 -262.777807 1.594340 BFGS: 14 15:27:26 -263.350003 1.617164 BFGS: 15 15:27:26 -263.848331 1.632072 BFGS: 16 15:27:26 -264.289875 1.641248 BFGS: 17 15:27:26 -264.687312 1.659669 BFGS: 18 15:27:26 -265.050561 1.717266 BFGS: 19 15:27:26 -265.387816 1.772511 BFGS: 20 15:27:26 -265.706168 1.824711 BFGS: 21 15:27:26 -266.012271 1.872213 BFGS: 22 15:27:26 -266.313340 1.912653 BFGS: 23 15:27:26 -266.617377 1.942113 BFGS: 24 15:27:26 -266.930855 1.953731 BFGS: 25 15:27:26 -267.457308 1.943995 BFGS: 26 15:27:26 -268.977108 2.070071 BFGS: 27 15:27:26 -270.131223 2.346079 BFGS: 28 15:27:27 -270.839459 2.309755 BFGS: 29 15:27:27 -271.206462 2.218380 BFGS: 30 15:27:27 -271.481879 2.115743 BFGS: 31 15:27:27 -271.705417 2.005734 BFGS: 32 15:27:27 -271.896141 1.892337 BFGS: 33 15:27:27 -272.064355 1.779323 BFGS: 34 15:27:27 -272.212134 1.667037 BFGS: 35 15:27:27 -272.341065 1.555689 BFGS: 36 15:27:27 -272.453149 1.445980 BFGS: 37 15:27:27 -272.550640 1.338921 BFGS: 38 15:27:27 -272.636103 1.235635 BFGS: 39 15:27:27 -272.712286 1.137060 BFGS: 40 15:27:27 -272.781849 1.043692 BFGS: 41 15:27:27 -272.847056 0.997648 BFGS: 42 15:27:27 -272.909603 0.988294 BFGS: 43 15:27:27 -272.970617 0.977682 BFGS: 44 15:27:27 -273.030772 0.966110 BFGS: 45 15:27:27 -273.090424 0.953891 BFGS: 46 15:27:27 -273.149726 0.941255 BFGS: 47 15:27:27 -273.208757 0.928301 BFGS: 48 15:27:27 -273.267572 0.915141 BFGS: 49 15:27:27 -273.326132 0.901915 BFGS: 50 15:27:27 -273.384330 0.888697 BFGS: 51 15:27:27 -273.442011 0.875481 BFGS: 52 15:27:28 -273.499001 0.862145 BFGS: 53 15:27:28 -273.555129 0.848444 BFGS: 54 15:27:28 -273.608631 0.834469 BFGS: 55 15:27:28 -273.659091 0.819963 BFGS: 56 15:27:28 -273.706603 0.804528 BFGS: 57 15:27:28 -273.751286 0.787746 BFGS: 58 15:27:28 -273.793273 0.769157 BFGS: 59 15:27:28 -273.832703 0.748335 BFGS: 60 15:27:28 -273.869700 0.724915 BFGS: 61 15:27:28 -273.904361 0.698526 BFGS: 62 15:27:28 -273.936776 0.668748 BFGS: 63 15:27:28 -273.967034 0.635174 BFGS: 64 15:27:28 -273.995226 0.597367 BFGS: 65 15:27:28 -274.021443 0.554872 BFGS: 66 15:27:28 -274.045781 0.520666 BFGS: 67 15:27:28 -274.068352 0.515207 BFGS: 68 15:27:28 -274.089295 0.496230 BFGS: 69 15:27:28 -274.108816 0.460145 BFGS: 70 15:27:28 -274.127276 0.400363 BFGS: 71 15:27:28 -274.145480 0.301013 BFGS: 72 15:27:28 -274.160820 0.181868 BFGS: 73 15:27:28 -274.174328 0.086203 BFGS: 74 15:27:28 -274.186998 0.098416 BFGS: 75 15:27:28 -274.192462 0.117262 BFGS: 76 15:27:28 -274.195370 0.109242 BFGS: 77 15:27:29 -274.197720 0.083690 BFGS: 78 15:27:29 -274.198725 0.058505 BFGS: 79 15:27:29 -274.199015 0.043270 BFGS: 80 15:27:29 -274.199118 0.035762 BFGS: 81 15:27:29 -274.199215 0.028728 BFGS: 82 15:27:29 -274.199317 0.022486 BFGS: 83 15:27:29 -274.199417 0.022942 BFGS: 84 15:27:29 -274.199516 0.025555 BFGS: 85 15:27:29 -274.199633 0.020115 BFGS: 86 15:27:29 -274.199786 0.023951 BFGS: 87 15:27:29 -274.199999 0.036131 BFGS: 88 15:27:29 -274.200274 0.046079 BFGS: 89 15:27:29 -274.200562 0.042000 BFGS: 90 15:27:29 -274.200759 0.029125 BFGS: 91 15:27:29 -274.200845 0.018710 BFGS: 92 15:27:29 -274.200880 0.012678 BFGS: 93 15:27:29 -274.200900 0.007717 BFGS: 94 15:27:29 -274.200909 0.003513 BFGS: 95 15:27:29 -274.200911 0.000940 BFGS: 96 15:27:29 -274.200911 0.001027 BFGS: 97 15:27:29 -274.200911 0.001054 BFGS: 98 15:27:29 -274.200911 0.001056 BFGS: 99 15:27:29 -274.200911 0.001062 BFGS: 100 15:27:30 -274.200912 0.001362 BFGS: 101 15:27:30 -274.200912 0.001614 BFGS: 102 15:27:30 -274.200913 0.001636 BFGS: 103 15:27:30 -274.200914 0.001245 BFGS: 104 15:27:30 -274.200914 0.000707 BFGS: 105 15:27:30 -274.200915 0.000253 BFGS: 106 15:27:30 -274.200915 0.000092 BFGS: 107 15:27:30 -274.200915 0.000027 BFGS: 108 15:27:30 -274.200915 0.000004 BFGS: 109 15:27:30 -274.200915 0.000000 BFGS: 110 15:27:30 -274.200915 0.000000 BFGS: 111 15:27:30 -274.200915 0.000000 BFGS: 112 15:27:30 -274.200915 0.000000 Minimization converged after 112 steps. Maximum force component: 2.752160152552641e-09 eV/Angstrom Maximum stress component: 2.0622718675295257e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.09569373e-33 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 6.45929855e-33 5.00000000e-01] [7.50000000e-01 0.00000000e+00 1.16080067e-36] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [8.99157128e-17 2.50000000e-01 7.50000000e-01] [8.99157128e-17 2.50000000e-01 2.50000000e-01] [8.99157128e-17 7.50000000e-01 7.50000000e-01] [8.99157128e-17 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [6.22062953e-01 2.50000000e-01 3.01314529e-13] [3.77937047e-01 2.50000000e-01 5.00000000e-01] [3.77937047e-01 7.50000000e-01 5.00000000e-01] [6.22062953e-01 7.50000000e-01 1.00000000e+00] [1.22062953e-01 7.50000000e-01 3.01314529e-13] [8.77937047e-01 7.50000000e-01 5.00000000e-01] [8.77937047e-01 2.50000000e-01 5.00000000e-01] [1.22062953e-01 2.50000000e-01 1.00000000e+00] [3.77937047e-01 7.50000000e-01 1.00000000e+00] [6.22062953e-01 7.50000000e-01 5.00000000e-01] [6.22062953e-01 2.50000000e-01 5.00000000e-01] [3.77937047e-01 2.50000000e-01 3.01314529e-13] [8.77937047e-01 2.50000000e-01 1.00000000e+00] [1.22062953e-01 2.50000000e-01 5.00000000e-01] [1.22062953e-01 7.50000000e-01 5.00000000e-01] [8.77937047e-01 7.50000000e-01 3.01314529e-13] [3.72062953e-01 1.00000000e+00 7.50000000e-01] [6.27937047e-01 5.00000000e-01 2.50000000e-01] [6.27937047e-01 5.00000000e-01 7.50000000e-01] [3.72062953e-01 2.66569677e-12 2.50000000e-01] [8.72062953e-01 5.00000000e-01 7.50000000e-01] [1.27937047e-01 2.66569535e-12 2.50000000e-01] [1.27937047e-01 1.00000000e+00 7.50000000e-01] [8.72062953e-01 5.00000000e-01 2.50000000e-01] [6.27937047e-01 2.66569676e-12 2.50000000e-01] [3.72062953e-01 5.00000000e-01 7.50000000e-01] [3.72062953e-01 5.00000000e-01 2.50000000e-01] [6.27937047e-01 1.00000000e+00 7.50000000e-01] [1.27937047e-01 5.00000000e-01 2.50000000e-01] [8.72062953e-01 1.00000000e+00 7.50000000e-01] [8.72062953e-01 2.66569526e-12 2.50000000e-01] [1.27937047e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[10.163185654715699, 1.4921577171144572e-35, 0.0], [-1.1394125036212597e-35, 7.333955940077441, 0.0], [0.0, 0.0, 7.572259212972588]]) forces = [[-1.48270147e-10 -2.17690054e-46 0.00000000e+00] [ 1.48270147e-10 2.17690054e-46 0.00000000e+00] [-1.48270147e-10 -2.17690054e-46 0.00000000e+00] [ 1.48270147e-10 2.17690054e-46 0.00000000e+00] [ 1.48270147e-10 2.17690054e-46 0.00000000e+00] [-1.48270147e-10 -2.17690054e-46 0.00000000e+00] [ 1.48270147e-10 2.17690054e-46 0.00000000e+00] [-1.48270147e-10 -2.17690054e-46 0.00000000e+00] [ 2.55727264e-45 -1.64601712e-09 -9.80231604e-10] [-2.55727264e-45 1.64601712e-09 -9.80231604e-10] [ 2.55727264e-45 -1.64601712e-09 9.80231604e-10] [-2.55727264e-45 1.64601712e-09 9.80231604e-10] [ 2.55727264e-45 -1.64601712e-09 -9.80231604e-10] [-2.55727264e-45 1.64601712e-09 -9.80231604e-10] [ 2.55727264e-45 -1.64601712e-09 9.80231604e-10] [-2.55727264e-45 1.64601712e-09 9.80231604e-10] [-2.75216015e-09 3.06645106e-10 -5.01973907e-10] [ 2.75216015e-09 -3.06645106e-10 -5.01973907e-10] [ 2.75216015e-09 3.06645106e-10 5.01973907e-10] [-2.75216015e-09 -3.06645106e-10 5.01973907e-10] [-2.75216015e-09 3.06645106e-10 -5.01973907e-10] [ 2.75216015e-09 -3.06645106e-10 -5.01973907e-10] [ 2.75216015e-09 3.06645106e-10 5.01973907e-10] [-2.75216015e-09 -3.06645106e-10 5.01973907e-10] [ 2.75216015e-09 -3.06645106e-10 5.01973907e-10] [-2.75216015e-09 3.06645106e-10 5.01973907e-10] [-2.75216015e-09 -3.06645106e-10 -5.01973907e-10] [ 2.75216015e-09 3.06645106e-10 -5.01973907e-10] [ 2.75216015e-09 -3.06645106e-10 5.01973907e-10] [-2.75216015e-09 3.06645106e-10 5.01973907e-10] [-2.75216015e-09 -3.06645106e-10 -5.01973907e-10] [ 2.75216015e-09 3.06645106e-10 -5.01973907e-10] [ 1.75641909e-09 9.24240969e-10 6.33893978e-11] [-1.75641909e-09 -9.24240969e-10 6.33893978e-11] [-1.75641909e-09 9.24240969e-10 -6.33893978e-11] [ 1.75641909e-09 -9.24240969e-10 -6.33893978e-11] [ 1.75641909e-09 9.24240969e-10 6.33893978e-11] [-1.75641909e-09 -9.24240969e-10 6.33893978e-11] [-1.75641909e-09 9.24240969e-10 -6.33893978e-11] [ 1.75641909e-09 -9.24240969e-10 -6.33893978e-11] [-1.75641909e-09 -9.24240969e-10 -6.33893978e-11] [ 1.75641909e-09 9.24240969e-10 -6.33893978e-11] [ 1.75641909e-09 -9.24240969e-10 6.33893978e-11] [-1.75641909e-09 9.24240969e-10 6.33893978e-11] [-1.75641909e-09 -9.24240969e-10 -6.33893978e-11] [ 1.75641909e-09 9.24240969e-10 -6.33893978e-11] [ 1.75641909e-09 -9.24240969e-10 6.33893978e-11] [-1.75641909e-09 9.24240969e-10 6.33893978e-11]] stress = [ 2.06227187e-11 -1.60205823e-11 -1.09164720e-11 0.00000000e+00 0.00000000e+00 -3.30736632e-34] energy per atom = -5.712519053846759 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oC48_64_df_2g, while relaxed is AB2_oI6_71_a_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.