element(s): ['Cr', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3383'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 11:42:09 -208.362853 8.691029 BFGS: 1 11:42:09 -209.658973 8.589251 BFGS: 2 11:42:09 -210.939226 8.479429 BFGS: 3 11:42:10 -212.202382 8.361222 BFGS: 4 11:42:10 -213.447156 8.234276 BFGS: 5 11:42:10 -214.672209 8.098223 BFGS: 6 11:42:10 -215.876148 7.952680 BFGS: 7 11:42:10 -217.057519 7.797251 BFGS: 8 11:42:10 -218.214809 7.631524 BFGS: 9 11:42:10 -219.346440 7.455068 BFGS: 10 11:42:11 -220.450771 7.267441 BFGS: 11 11:42:11 -221.526090 7.068178 BFGS: 12 11:42:11 -222.570618 6.856799 BFGS: 13 11:42:11 -223.582499 6.632806 BFGS: 14 11:42:11 -224.559803 6.395679 BFGS: 15 11:42:11 -225.500520 6.144881 BFGS: 16 11:42:11 -226.402556 5.879852 BFGS: 17 11:42:12 -227.263734 5.600010 BFGS: 18 11:42:12 -228.081788 5.304751 BFGS: 19 11:42:12 -228.854358 4.993447 BFGS: 20 11:42:12 -229.578988 4.665448 BFGS: 21 11:42:12 -230.253123 4.320074 BFGS: 22 11:42:12 -230.874303 3.962929 BFGS: 23 11:42:12 -231.440320 3.580765 BFGS: 24 11:42:12 -231.947555 3.179035 BFGS: 25 11:42:12 -232.395221 2.779369 BFGS: 26 11:42:12 -232.779177 2.336451 BFGS: 27 11:42:12 -233.095055 1.871509 BFGS: 28 11:42:12 -233.339484 1.383656 BFGS: 29 11:42:12 -233.508960 0.871972 BFGS: 30 11:42:12 -233.599837 0.335500 BFGS: 31 11:42:12 -233.615130 0.006727 BFGS: 32 11:42:12 -233.615135 0.000507 BFGS: 33 11:42:12 -233.615136 0.000000 BFGS: 34 11:42:12 -233.615136 0.000000 Minimization converged after 34 steps. Maximum force component: 4.629076079199924e-30 eV/Angstrom Maximum stress component: 2.0709798581911772e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 4.94195150e-34] [1.54150509e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.93403116e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.869913448156008, 1.3107315967643121e-33, 1.4766980997845237e-32], [1.3760302560044968e-32, 6.869913448156008, 1.5033505356765535e-17], [-5.591750195732915e-33, 1.5033505356765548e-17, 6.869913448156008]]) forces = [[-2.82260737e-32 6.35086657e-32 7.05651841e-32] [ 7.05651841e-33 1.23534840e-49 5.64521473e-32] [ 1.97876961e-64 9.87912578e-32 2.16185970e-49] [-1.41130368e-32 4.23391105e-32 1.41130368e-32] [-3.17543329e-32 -1.09376035e-31 -1.41130368e-32] [-1.55243405e-31 -5.64521473e-32 -3.94723999e-32] [-2.82260737e-32 -8.46782210e-32 -4.23391105e-32] [-1.05847776e-32 -4.93956289e-32 7.60780891e-32] [ 4.51617178e-31 4.51617178e-31 -8.46782210e-31] [ 4.51617178e-31 1.12904295e-30 -4.62907608e-30] [-2.06050338e-30 -3.10486810e-31 -2.73792914e-30] [-2.25808589e-31 -3.61293743e-30 -7.90622976e-48] [-7.90330062e-31 3.38712884e-30 6.77425768e-31] [ 1.12904295e-30 2.25808589e-31 7.90330062e-31] [-5.08069326e-31 7.45344757e-31 1.01613865e-30] [-2.25808589e-31 7.90330062e-31 4.51617178e-31] [ 1.80646871e-30 -4.51617178e-31 7.90330062e-31] [ 1.01613865e-30 9.03234357e-31 -1.12904295e-31] [-3.85991557e-30 -1.83469479e-31 1.10081687e-30] [-2.93551166e-30 1.12904295e-31 -2.70970307e-30] [ 1.12904295e-31 3.38712884e-31 3.38712884e-31] [-9.03234357e-31 2.48389448e-30 7.90330062e-31] [ 3.61293743e-30 -1.91937301e-30 -4.51617178e-31] [ 1.00202561e-30 6.91538805e-31 -8.64423506e-31]] stress = [ 2.07097986e-13 2.07097986e-13 2.07097986e-13 5.10967429e-29 -2.78833080e-62 1.08290395e-62] energy per atom = -9.733963980585777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0