element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:45:32 -28.057719 2.6478 BFGS: 1 15:45:32 -28.351710 2.5970 BFGS: 2 15:45:32 -28.731544 2.5213 BFGS: 3 15:45:32 -29.100051 2.4353 BFGS: 4 15:45:32 -29.455724 2.3382 BFGS: 5 15:45:32 -29.796948 2.2293 BFGS: 6 15:45:32 -30.121987 2.1196 BFGS: 7 15:45:32 -30.428974 2.0000 BFGS: 8 15:45:32 -30.714960 1.8680 BFGS: 9 15:45:32 -30.977382 1.7233 BFGS: 10 15:45:32 -31.214119 1.5653 BFGS: 11 15:45:32 -31.425433 1.3893 BFGS: 12 15:45:32 -31.607452 1.1980 BFGS: 13 15:45:32 -31.755137 0.9955 BFGS: 14 15:45:32 -31.867745 0.7803 BFGS: 15 15:45:32 -31.944243 0.5526 BFGS: 16 15:45:32 -31.983826 0.3163 BFGS: 17 15:45:32 -31.990699 0.1685 BFGS: 18 15:45:32 -31.991490 0.1726 BFGS: 19 15:45:32 -32.008341 0.2539 BFGS: 20 15:45:32 -32.030218 0.3338 BFGS: 21 15:45:32 -32.057392 0.4132 BFGS: 22 15:45:32 -32.089863 0.4901 BFGS: 23 15:45:32 -32.127423 0.5617 BFGS: 24 15:45:32 -32.169641 0.6249 BFGS: 25 15:45:32 -32.215851 0.6761 BFGS: 26 15:45:32 -32.265144 0.7120 BFGS: 27 15:45:32 -32.316417 0.7294 BFGS: 28 15:45:32 -32.368427 0.7259 BFGS: 29 15:45:33 -32.419833 0.6997 BFGS: 30 15:45:33 -32.469205 0.6499 BFGS: 31 15:45:33 -32.515043 0.5760 BFGS: 32 15:45:33 -32.555660 0.4791 BFGS: 33 15:45:33 -32.588527 0.3578 BFGS: 34 15:45:33 -32.612044 0.2166 BFGS: 35 15:45:33 -32.624286 0.0602 BFGS: 36 15:45:33 -32.625546 0.0051 BFGS: 37 15:45:33 -32.625549 0.0002 BFGS: 38 15:45:33 -32.625549 0.0000 BFGS: 39 15:45:33 -32.625549 0.0000 BFGS: 40 15:45:33 -32.625549 0.0000 Minimization converged after 40 steps. Maximum force component: 1.1523176814954618e-31 eV/Angstrom Maximum stress component: 3.930168176247432e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [2.21052105e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.068023031891483, 1.6326481351844873e-36, 6.40520805571886e-32], [2.4251157826517648e-36, 4.0680230318914825, -7.356394965071427e-17], [1.1478869398766608e-33, -1.2957288688964067e-16, 5.753053343906752]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.01422552e-32 -2.39566371e-48 1.06367786e-31] [ 2.50711276e-32 -1.59710914e-48 7.09118573e-32] [ 5.01422552e-32 2.59530235e-48 -1.15231768e-31] [ 2.50711276e-32 1.59710914e-48 -7.09118573e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.58952325e-12 -1.58952325e-12 3.93016818e-11 6.29551234e-27 1.31667523e-34 2.06730184e-50] energy per atom = -4.078193683298062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.