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_002 ==== 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 14:25:02 -220.160786 7.009191 BFGS: 1 14:25:02 -231.730097 5.887944 BFGS: 2 14:25:02 -238.943384 7.123206 BFGS: 3 14:25:02 -246.450278 10.136962 BFGS: 4 14:25:02 -251.157570 7.138005 BFGS: 5 14:25:02 -253.447166 6.952467 BFGS: 6 14:25:02 -255.160126 5.528738 BFGS: 7 14:25:02 -256.700804 4.815070 BFGS: 8 14:25:02 -258.074024 4.001438 BFGS: 9 14:25:02 -259.303546 3.386210 BFGS: 10 14:25:02 -260.383387 2.820682 BFGS: 11 14:25:02 -261.316109 2.348754 BFGS: 12 14:25:02 -262.108552 1.935400 BFGS: 13 14:25:02 -262.777807 1.594340 BFGS: 14 14:25:02 -263.350003 1.617164 BFGS: 15 14:25:02 -263.848331 1.632072 BFGS: 16 14:25:02 -264.289875 1.641248 BFGS: 17 14:25:02 -264.687312 1.659669 BFGS: 18 14:25:02 -265.050561 1.717266 BFGS: 19 14:25:02 -265.387816 1.772511 BFGS: 20 14:25:03 -265.706168 1.824711 BFGS: 21 14:25:03 -266.012271 1.872213 BFGS: 22 14:25:03 -266.313340 1.912653 BFGS: 23 14:25:03 -266.617377 1.942113 BFGS: 24 14:25:03 -266.930855 1.953731 BFGS: 25 14:25:03 -267.457308 1.943995 BFGS: 26 14:25:03 -268.977108 2.070071 BFGS: 27 14:25:03 -270.131223 2.346079 BFGS: 28 14:25:03 -270.839459 2.309755 BFGS: 29 14:25:03 -271.206462 2.218380 BFGS: 30 14:25:03 -271.481879 2.115743 BFGS: 31 14:25:03 -271.705417 2.005734 BFGS: 32 14:25:03 -271.896141 1.892337 BFGS: 33 14:25:03 -272.064355 1.779323 BFGS: 34 14:25:03 -272.212134 1.667037 BFGS: 35 14:25:03 -272.341065 1.555689 BFGS: 36 14:25:03 -272.453149 1.445980 BFGS: 37 14:25:03 -272.550640 1.338921 BFGS: 38 14:25:04 -272.636103 1.235635 BFGS: 39 14:25:04 -272.712286 1.137060 BFGS: 40 14:25:04 -272.781849 1.043692 BFGS: 41 14:25:04 -272.847056 0.997648 BFGS: 42 14:25:05 -272.909603 0.988294 BFGS: 43 14:25:05 -272.970617 0.977682 BFGS: 44 14:25:05 -273.030772 0.966110 BFGS: 45 14:25:05 -273.090424 0.953891 BFGS: 46 14:25:06 -273.149726 0.941255 BFGS: 47 14:25:06 -273.208757 0.928301 BFGS: 48 14:25:06 -273.267572 0.915141 BFGS: 49 14:25:06 -273.326132 0.901915 BFGS: 50 14:25:07 -273.384330 0.888697 BFGS: 51 14:25:07 -273.442011 0.875481 BFGS: 52 14:25:07 -273.499001 0.862145 BFGS: 53 14:25:07 -273.555129 0.848444 BFGS: 54 14:25:07 -273.608631 0.834469 BFGS: 55 14:25:07 -273.659091 0.819963 BFGS: 56 14:25:08 -273.706603 0.804528 BFGS: 57 14:25:08 -273.751286 0.787746 BFGS: 58 14:25:08 -273.793273 0.769157 BFGS: 59 14:25:08 -273.832703 0.748335 BFGS: 60 14:25:09 -273.869700 0.724915 BFGS: 61 14:25:09 -273.904361 0.698526 BFGS: 62 14:25:09 -273.936776 0.668748 BFGS: 63 14:25:10 -273.967034 0.635174 BFGS: 64 14:25:10 -273.995226 0.597367 BFGS: 65 14:25:10 -274.021443 0.554872 BFGS: 66 14:25:10 -274.045781 0.520666 BFGS: 67 14:25:11 -274.068352 0.515207 BFGS: 68 14:25:11 -274.089295 0.496230 BFGS: 69 14:25:11 -274.108816 0.460145 BFGS: 70 14:25:12 -274.127276 0.400363 BFGS: 71 14:25:12 -274.145480 0.301013 BFGS: 72 14:25:12 -274.160820 0.181868 BFGS: 73 14:25:13 -274.174328 0.086203 BFGS: 74 14:25:13 -274.186998 0.098416 BFGS: 75 14:25:13 -274.192462 0.117262 BFGS: 76 14:25:13 -274.195370 0.109242 BFGS: 77 14:25:14 -274.197720 0.083690 BFGS: 78 14:25:14 -274.198725 0.058505 BFGS: 79 14:25:14 -274.199015 0.043270 BFGS: 80 14:25:14 -274.199118 0.035762 BFGS: 81 14:25:15 -274.199215 0.028728 BFGS: 82 14:25:15 -274.199317 0.022486 BFGS: 83 14:25:15 -274.199417 0.022942 BFGS: 84 14:25:15 -274.199516 0.025555 BFGS: 85 14:25:15 -274.199633 0.020115 BFGS: 86 14:25:16 -274.199786 0.023951 BFGS: 87 14:25:16 -274.199999 0.036131 BFGS: 88 14:25:16 -274.200274 0.046079 BFGS: 89 14:25:16 -274.200562 0.042000 BFGS: 90 14:25:17 -274.200759 0.029125 BFGS: 91 14:25:17 -274.200845 0.018710 BFGS: 92 14:25:17 -274.200880 0.012678 BFGS: 93 14:25:18 -274.200900 0.007717 BFGS: 94 14:25:18 -274.200909 0.003513 BFGS: 95 14:25:18 -274.200911 0.000940 BFGS: 96 14:25:18 -274.200911 0.001027 BFGS: 97 14:25:18 -274.200911 0.001054 BFGS: 98 14:25:18 -274.200911 0.001056 BFGS: 99 14:25:18 -274.200911 0.001062 BFGS: 100 14:25:18 -274.200912 0.001362 BFGS: 101 14:25:18 -274.200912 0.001614 BFGS: 102 14:25:18 -274.200913 0.001636 BFGS: 103 14:25:18 -274.200914 0.001245 BFGS: 104 14:25:18 -274.200914 0.000707 BFGS: 105 14:25:18 -274.200915 0.000253 BFGS: 106 14:25:18 -274.200915 0.000092 BFGS: 107 14:25:18 -274.200915 0.000027 BFGS: 108 14:25:18 -274.200915 0.000004 BFGS: 109 14:25:18 -274.200915 0.000000 BFGS: 110 14:25:18 -274.200915 0.000000 BFGS: 111 14:25:18 -274.200915 0.000000 BFGS: 112 14:25:18 -274.200915 0.000000 Minimization converged after 112 steps. Maximum force component: 2.752135769496303e-09 eV/Angstrom Maximum stress component: 2.0621358259748058e-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 0.00000000e+00 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 3.06803968e-35 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 1.80555817e-35 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 3.01092484e-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 3.01092484e-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 3.01092484e-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 3.01092484e-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 2.66540282e-12 2.50000000e-01] [8.72062953e-01 5.00000000e-01 7.50000000e-01] [1.27937047e-01 2.66540281e-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 2.66540234e-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 2.66540306e-12 2.50000000e-01] [1.27937047e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[10.163185654715699, -2.2500151921744753e-36, 0.0], [2.3447910307006384e-35, 7.333955940077442, 0.0], [0.0, 0.0, 7.572259212972588]]) forces = [[-1.48246836e-10 3.61591945e-31 0.00000000e+00] [ 1.48246836e-10 -3.28201850e-47 0.00000000e+00] [-1.48246836e-10 1.80795973e-31 0.00000000e+00] [ 1.48246836e-10 -3.28201850e-47 0.00000000e+00] [ 1.48246836e-10 -3.28201850e-47 0.00000000e+00] [-1.48246836e-10 3.28201850e-47 0.00000000e+00] [ 1.48246836e-10 -3.28201850e-47 0.00000000e+00] [-1.48246836e-10 3.28201850e-47 0.00000000e+00] [-5.26276903e-45 -1.64607062e-09 -9.80206510e-10] [ 5.26276903e-45 1.64607062e-09 -9.80206510e-10] [-5.26276903e-45 -1.64607062e-09 9.80206510e-10] [ 5.26276903e-45 1.64607062e-09 9.80206510e-10] [-5.26276903e-45 -1.64607062e-09 -9.80206510e-10] [ 5.26276903e-45 1.64607062e-09 -9.80206510e-10] [-5.26276903e-45 -1.64607062e-09 9.80206510e-10] [ 5.26276903e-45 1.64607062e-09 9.80206510e-10] [-2.75213577e-09 3.06632471e-10 -5.01960472e-10] [ 2.75213577e-09 -3.06632471e-10 -5.01960472e-10] [ 2.75213577e-09 3.06632471e-10 5.01960472e-10] [-2.75213577e-09 -3.06632471e-10 5.01960472e-10] [-2.75213577e-09 3.06632471e-10 -5.01960472e-10] [ 2.75213577e-09 -3.06632471e-10 -5.01960472e-10] [ 2.75213577e-09 3.06632471e-10 5.01960472e-10] [-2.75213577e-09 -3.06632471e-10 5.01960472e-10] [ 2.75213577e-09 -3.06632471e-10 5.01960472e-10] [-2.75213577e-09 3.06632471e-10 5.01960472e-10] [-2.75213577e-09 -3.06632471e-10 -5.01960472e-10] [ 2.75213577e-09 3.06632471e-10 -5.01960472e-10] [ 2.75213577e-09 -3.06632471e-10 5.01960472e-10] [-2.75213577e-09 3.06632471e-10 5.01960472e-10] [-2.75213577e-09 -3.06632471e-10 -5.01960472e-10] [ 2.75213577e-09 3.06632471e-10 -5.01960472e-10] [ 1.75648101e-09 9.24271020e-10 6.34042693e-11] [-1.75648101e-09 -9.24271020e-10 6.34042693e-11] [-1.75648101e-09 9.24271020e-10 -6.34042693e-11] [ 1.75648101e-09 -9.24271020e-10 -6.34042693e-11] [ 1.75648101e-09 9.24271020e-10 6.34042693e-11] [-1.75648101e-09 -9.24271020e-10 6.34042693e-11] [-1.75648101e-09 9.24271020e-10 -6.34042693e-11] [ 1.75648101e-09 -9.24271020e-10 -6.34042693e-11] [-1.75648101e-09 -9.24271020e-10 -6.34042693e-11] [ 1.75648101e-09 9.24271020e-10 -6.34042693e-11] [ 1.75648101e-09 -9.24271020e-10 6.34042693e-11] [-1.75648101e-09 9.24271020e-10 6.34042693e-11] [-1.75648101e-09 -9.24271020e-10 -6.34042693e-11] [ 1.75648101e-09 9.24271020e-10 -6.34042693e-11] [ 1.75648101e-09 -9.24271020e-10 6.34042693e-11] [-1.75648101e-09 9.24271020e-10 6.34042693e-11]] stress = [ 2.06213583e-11 -1.60193977e-11 -1.09162859e-11 0.00000000e+00 0.00000000e+00 -1.32294653e-33] energy per atom = -5.712519053846756 =============================================== 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.