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_WuLeeSu_2017_NiCrFe__MO_912636107108_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 16:27:28 -27.965973 2.733650 BFGS: 1 16:27:28 -28.253821 2.699020 BFGS: 2 16:27:28 -28.614066 2.647459 BFGS: 3 16:27:28 -28.964013 2.587350 BFGS: 4 16:27:29 -29.302387 2.518251 BFGS: 5 16:27:29 -29.627846 2.439720 BFGS: 6 16:27:29 -29.938987 2.351317 BFGS: 7 16:27:29 -30.234349 2.252614 BFGS: 8 16:27:29 -30.512418 2.143204 BFGS: 9 16:27:30 -30.771641 2.022718 BFGS: 10 16:27:30 -31.010440 1.890842 BFGS: 11 16:27:30 -31.227233 1.747347 BFGS: 12 16:27:30 -31.422077 1.589207 BFGS: 13 16:27:30 -31.593198 1.417136 BFGS: 14 16:27:31 -31.736204 1.235937 BFGS: 15 16:27:31 -31.850559 1.045670 BFGS: 16 16:27:31 -31.936236 0.846816 BFGS: 17 16:27:31 -31.993418 0.642106 BFGS: 18 16:27:31 -32.023543 0.438361 BFGS: 19 16:27:31 -32.032123 0.292845 BFGS: 20 16:27:32 -32.035900 0.280416 BFGS: 21 16:27:32 -32.052349 0.378070 BFGS: 22 16:27:32 -32.070134 0.466085 BFGS: 23 16:27:32 -32.088324 0.551831 BFGS: 24 16:27:32 -32.106674 0.635989 BFGS: 25 16:27:33 -32.124982 0.718277 BFGS: 26 16:27:33 -32.143001 0.798139 BFGS: 27 16:27:33 -32.160448 0.874851 BFGS: 28 16:27:33 -32.177018 0.947537 BFGS: 29 16:27:33 -32.192433 1.015102 BFGS: 30 16:27:34 -32.206516 1.076081 BFGS: 31 16:27:34 -32.219344 1.128325 BFGS: 32 16:27:34 -32.231552 1.168310 BFGS: 33 16:27:34 -32.244859 1.189867 BFGS: 34 16:27:34 -32.262633 1.182451 BFGS: 35 16:27:35 -32.290120 1.129026 BFGS: 36 16:27:35 -32.335763 0.997182 BFGS: 37 16:27:35 -32.395513 0.888575 BFGS: 38 16:27:35 -32.457091 0.730007 BFGS: 39 16:27:36 -32.509668 0.436715 BFGS: 40 16:27:36 -32.531476 0.088610 BFGS: 41 16:27:36 -32.532324 0.021732 BFGS: 42 16:27:36 -32.532459 0.004726 BFGS: 43 16:27:36 -32.532466 0.000722 BFGS: 44 16:27:37 -32.532466 0.000075 BFGS: 45 16:27:37 -32.532466 0.000002 BFGS: 46 16:27:37 -32.532466 0.000000 BFGS: 47 16:27:37 -32.532466 0.000000 Minimization converged after 47 steps. Maximum force component: 5.673159160007526e-31 eV/Angstrom Maximum stress component: 3.187975420082758e-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] [1.74042493e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.57462165e-34 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.35606633e-34]] cellpar = Cell([[4.068174032929052, -1.0969630405054015e-36, 6.628754661950354e-33], [-4.181361739247306e-36, 4.068174032929054, -1.7273258963876758e-17], [-2.1742158737121894e-32, -2.1194518405982975e-17, 5.753266891499054]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.37974388e-64 3.91750909e-34 -2.48200713e-31] [-2.14394157e-63 -7.83501819e-34 5.67315916e-31] [-3.13400728e-33 6.20451196e-49 -1.68421913e-31] [-4.68985785e-64 -1.56700364e-33 1.24100357e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.18797542e-11 -3.18797542e-11 -2.45476714e-11 -7.14861173e-27 6.50593947e-44 1.62073874e-59] energy per atom = -4.066558209811203 =============================================== 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.