element(s): ['Cr', 'Ni'] 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: ['6.8546'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.8546, 0, 0], [0, 6.8546, 0], [0, 0, 6.8546]] ========================================= Step Time Energy fmax BFGS: 0 11:46:19 -332.950322 10.595968 BFGS: 1 11:46:20 -334.517870 10.301829 BFGS: 2 11:46:20 -336.040003 9.990331 BFGS: 3 11:46:20 -337.514066 9.660775 BFGS: 4 11:46:20 -338.937296 9.312436 BFGS: 5 11:46:20 -340.306820 8.944562 BFGS: 6 11:46:20 -341.619649 8.556370 BFGS: 7 11:46:20 -342.874435 8.175505 BFGS: 8 11:46:20 -344.068725 7.744639 BFGS: 9 11:46:21 -345.196684 7.290936 BFGS: 10 11:46:21 -346.254819 6.813487 BFGS: 11 11:46:21 -347.239586 6.323641 BFGS: 12 11:46:21 -348.148888 5.796025 BFGS: 13 11:46:21 -348.977060 5.241732 BFGS: 14 11:46:21 -349.720021 4.659708 BFGS: 15 11:46:21 -350.373531 4.048858 BFGS: 16 11:46:21 -350.933181 3.408045 BFGS: 17 11:46:21 -351.394388 2.736091 BFGS: 18 11:46:21 -351.752390 2.031769 BFGS: 19 11:46:21 -352.002236 1.293807 BFGS: 20 11:46:21 -352.138784 0.520885 BFGS: 21 11:46:22 -352.164220 0.020407 BFGS: 22 11:46:22 -352.164259 0.000304 BFGS: 23 11:46:22 -352.164259 0.000000 BFGS: 24 11:46:22 -352.164259 0.000000 Minimization converged after 24 steps. Maximum force component: 3.3420007769803866e-30 eV/Angstrom Maximum stress component: 1.1269948086696327e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 2.44043420e-33 6.15558771e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.93246612e-33] [5.00000000e-01 8.57309588e-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([[6.559725353655323, 1.0191225208284099e-33, 3.710557675165524e-33], [-1.2259871262589961e-32, 6.559725353655323, 9.240023704940024e-18], [-6.721791415752527e-33, 9.240023704940031e-18, 6.559725353655323]]) forces = [[ 1.34758096e-31 -1.34758096e-31 1.61709715e-31] [ 3.50371049e-31 2.96467811e-31 -1.34758096e-31] [ 2.42564573e-31 1.61709715e-31 1.07806477e-31] [ 1.34758096e-31 -2.69516192e-31 2.69516192e-32] [ 1.88661334e-31 8.08548575e-32 -4.04274288e-32] [-1.51602858e-31 -5.12080764e-31 -4.04274288e-31] [ 2.02137144e-31 -1.93714763e-31 5.39032383e-32] [-2.42564573e-31 -1.01068572e-32 -1.34758096e-31] [-1.40148420e-30 3.23419430e-31 -1.61709715e-31] [ 9.70258290e-31 -1.34758096e-31 -1.07806477e-31] [-4.31225907e-31 1.29367772e-30 8.62451813e-31] [ 7.54645337e-31 2.26393601e-30 4.31225907e-31] [ 3.77322668e-31 3.34200078e-30 7.54645337e-31] [-4.31225907e-31 4.71653335e-31 1.18587124e-30] [ 7.54645337e-31 -9.70258290e-31 -5.39032383e-31] [-4.31225907e-31 5.12080764e-31 5.39032383e-32] [ 1.18587124e-30 1.72490363e-30 5.39032383e-32] [-7.88334861e-31 4.31225907e-31 6.46838860e-31] [-8.62451813e-31 5.39032383e-31 6.46838860e-31] [-3.23419430e-31 1.83271010e-30 -5.65984003e-31] [-5.92935622e-31 1.13196801e-30 5.39032383e-32] [-1.02416153e-30 1.07806477e-30 1.26672610e-30] [ 3.23419430e-31 1.09659400e-30 3.34200078e-30] [-9.70258290e-31 6.46838860e-31 9.11136683e-49]] stress = [-1.12699481e-13 -1.12699481e-13 -1.12699481e-13 5.83728409e-30 1.49511051e-63 4.37677718e-62] energy per atom = -14.673510783096178 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0