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 13:33:05 -220.160786 7.0092 BFGS: 1 13:33:06 -231.730097 5.8879 BFGS: 2 13:33:06 -238.943384 7.1232 BFGS: 3 13:33:06 -246.450278 10.1370 BFGS: 4 13:33:06 -251.157570 7.1380 BFGS: 5 13:33:06 -253.447166 6.9525 BFGS: 6 13:33:06 -255.160126 5.5287 BFGS: 7 13:33:06 -256.700804 4.8151 BFGS: 8 13:33:06 -258.074024 4.0014 BFGS: 9 13:33:06 -259.303546 3.3862 BFGS: 10 13:33:06 -260.383387 2.8207 BFGS: 11 13:33:06 -261.316109 2.3488 BFGS: 12 13:33:06 -262.108552 1.9354 BFGS: 13 13:33:06 -262.777807 1.5943 BFGS: 14 13:33:06 -263.350003 1.6172 BFGS: 15 13:33:06 -263.848331 1.6321 BFGS: 16 13:33:06 -264.289875 1.6412 BFGS: 17 13:33:06 -264.687312 1.6597 BFGS: 18 13:33:06 -265.050561 1.7173 BFGS: 19 13:33:06 -265.387816 1.7725 BFGS: 20 13:33:06 -265.706168 1.8247 BFGS: 21 13:33:07 -266.012271 1.8722 BFGS: 22 13:33:07 -266.313340 1.9127 BFGS: 23 13:33:07 -266.617377 1.9421 BFGS: 24 13:33:07 -266.930855 1.9537 BFGS: 25 13:33:07 -267.457308 1.9440 BFGS: 26 13:33:07 -268.977108 2.0701 BFGS: 27 13:33:07 -270.131223 2.3461 BFGS: 28 13:33:07 -270.839459 2.3098 BFGS: 29 13:33:07 -271.206462 2.2184 BFGS: 30 13:33:07 -271.481879 2.1157 BFGS: 31 13:33:07 -271.705417 2.0057 BFGS: 32 13:33:07 -271.896141 1.8923 BFGS: 33 13:33:07 -272.064355 1.7793 BFGS: 34 13:33:07 -272.212134 1.6670 BFGS: 35 13:33:07 -272.341065 1.5557 BFGS: 36 13:33:07 -272.453149 1.4460 BFGS: 37 13:33:07 -272.550640 1.3389 BFGS: 38 13:33:07 -272.636103 1.2356 BFGS: 39 13:33:07 -272.712286 1.1371 BFGS: 40 13:33:07 -272.781849 1.0437 BFGS: 41 13:33:07 -272.847056 0.9976 BFGS: 42 13:33:07 -272.909603 0.9883 BFGS: 43 13:33:07 -272.970617 0.9777 BFGS: 44 13:33:07 -273.030772 0.9661 BFGS: 45 13:33:08 -273.090424 0.9539 BFGS: 46 13:33:08 -273.149726 0.9413 BFGS: 47 13:33:08 -273.208757 0.9283 BFGS: 48 13:33:08 -273.267572 0.9151 BFGS: 49 13:33:08 -273.326132 0.9019 BFGS: 50 13:33:08 -273.384330 0.8887 BFGS: 51 13:33:08 -273.442011 0.8755 BFGS: 52 13:33:08 -273.499001 0.8621 BFGS: 53 13:33:08 -273.555129 0.8484 BFGS: 54 13:33:08 -273.608631 0.8345 BFGS: 55 13:33:08 -273.659091 0.8200 BFGS: 56 13:33:08 -273.706603 0.8045 BFGS: 57 13:33:08 -273.751286 0.7877 BFGS: 58 13:33:08 -273.793273 0.7692 BFGS: 59 13:33:08 -273.832703 0.7483 BFGS: 60 13:33:09 -273.869700 0.7249 BFGS: 61 13:33:09 -273.904361 0.6985 BFGS: 62 13:33:09 -273.936776 0.6687 BFGS: 63 13:33:09 -273.967034 0.6352 BFGS: 64 13:33:09 -273.995226 0.5974 BFGS: 65 13:33:09 -274.021443 0.5549 BFGS: 66 13:33:09 -274.045781 0.5207 BFGS: 67 13:33:09 -274.068352 0.5152 BFGS: 68 13:33:09 -274.089295 0.4962 BFGS: 69 13:33:09 -274.108816 0.4601 BFGS: 70 13:33:10 -274.127276 0.4004 BFGS: 71 13:33:10 -274.145480 0.3010 BFGS: 72 13:33:10 -274.160820 0.1819 BFGS: 73 13:33:10 -274.174328 0.0862 BFGS: 74 13:33:10 -274.186998 0.0984 BFGS: 75 13:33:10 -274.192462 0.1173 BFGS: 76 13:33:10 -274.195370 0.1092 BFGS: 77 13:33:10 -274.197720 0.0837 BFGS: 78 13:33:10 -274.198725 0.0585 BFGS: 79 13:33:10 -274.199015 0.0433 BFGS: 80 13:33:11 -274.199118 0.0358 BFGS: 81 13:33:11 -274.199215 0.0287 BFGS: 82 13:33:11 -274.199317 0.0225 BFGS: 83 13:33:11 -274.199417 0.0229 BFGS: 84 13:33:11 -274.199516 0.0256 BFGS: 85 13:33:11 -274.199633 0.0201 BFGS: 86 13:33:11 -274.199786 0.0240 BFGS: 87 13:33:11 -274.199999 0.0361 BFGS: 88 13:33:11 -274.200274 0.0461 BFGS: 89 13:33:12 -274.200562 0.0420 BFGS: 90 13:33:12 -274.200759 0.0291 BFGS: 91 13:33:12 -274.200845 0.0187 BFGS: 92 13:33:12 -274.200880 0.0127 BFGS: 93 13:33:12 -274.200900 0.0077 BFGS: 94 13:33:12 -274.200909 0.0035 BFGS: 95 13:33:12 -274.200911 0.0009 BFGS: 96 13:33:12 -274.200911 0.0010 BFGS: 97 13:33:12 -274.200911 0.0011 BFGS: 98 13:33:13 -274.200911 0.0011 BFGS: 99 13:33:13 -274.200911 0.0011 BFGS: 100 13:33:13 -274.200912 0.0014 BFGS: 101 13:33:13 -274.200912 0.0016 BFGS: 102 13:33:13 -274.200913 0.0016 BFGS: 103 13:33:13 -274.200914 0.0012 BFGS: 104 13:33:13 -274.200914 0.0007 BFGS: 105 13:33:13 -274.200915 0.0003 BFGS: 106 13:33:13 -274.200915 0.0001 BFGS: 107 13:33:13 -274.200915 0.0000 BFGS: 108 13:33:14 -274.200915 0.0000 BFGS: 109 13:33:14 -274.200915 0.0000 BFGS: 110 13:33:14 -274.200915 0.0000 BFGS: 111 13:33:14 -274.200915 0.0000 BFGS: 112 13:33:14 -274.200915 0.0000 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.