element(s): ['Cu', 'N'] AFLOW prototype label: A3B_tP32_123_ilmnr_abcdef Parameter names: ['a', 'c/a', 'z7', 'x8', 'x9', 'x10', 'x11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4161', '0.99515918', '0.74577488', '0.24505354', '0.24786113', '0.25355367', '0.32748066', '0.32962335'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0. 0.5 0.74577488] [0.24505354 0. 0. ] [0.24786113 0. 0.5 ] [0.25355367 0.5 0. ] [0.32748066 0.32748066 0.32962335] [0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ]] spacegroup = 123 cell = [[7.4161, 0, 0], [0, 7.4161, 0], [0, 0, 7.3802]] ========================================= Step Time Energy fmax BFGS: 0 18:13:02 -428.347083 35.2632 BFGS: 1 18:13:02 -434.114442 14.0090 BFGS: 2 18:13:02 -436.221484 12.9722 BFGS: 3 18:13:02 -438.014900 11.9583 BFGS: 4 18:13:02 -439.404045 11.0711 BFGS: 5 18:13:02 -440.579626 10.2064 BFGS: 6 18:13:02 -441.752685 9.3985 BFGS: 7 18:13:02 -442.800757 8.6194 BFGS: 8 18:13:02 -443.692465 7.8647 BFGS: 9 18:13:02 -444.604998 7.1315 BFGS: 10 18:13:02 -445.405011 6.4222 BFGS: 11 18:13:02 -446.126367 5.7356 BFGS: 12 18:13:02 -446.770057 5.0704 BFGS: 13 18:13:02 -447.338042 4.4287 BFGS: 14 18:13:02 -447.832224 3.8046 BFGS: 15 18:13:02 -448.254169 3.1997 BFGS: 16 18:13:02 -448.605659 2.6137 BFGS: 17 18:13:02 -448.888465 2.0461 BFGS: 18 18:13:02 -449.104455 1.4987 BFGS: 19 18:13:02 -449.255662 0.9718 BFGS: 20 18:13:02 -449.344087 0.4595 BFGS: 21 18:13:02 -449.371014 0.0330 BFGS: 22 18:13:02 -449.371046 0.0229 BFGS: 23 18:13:02 -449.371060 0.0167 BFGS: 24 18:13:02 -449.371080 0.0111 BFGS: 25 18:13:02 -449.371085 0.0097 BFGS: 26 18:13:02 -449.371086 0.0043 BFGS: 27 18:13:02 -449.371086 0.0016 BFGS: 28 18:13:02 -449.371086 0.0003 BFGS: 29 18:13:02 -449.371086 0.0001 BFGS: 30 18:13:02 -449.371086 0.0000 BFGS: 31 18:13:03 -449.371086 0.0000 BFGS: 32 18:13:03 -449.371086 0.0000 BFGS: 33 18:13:03 -449.371086 0.0000 BFGS: 34 18:13:03 -449.371086 0.0000 BFGS: 35 18:13:03 -449.371086 0.0000 Minimization converged after 35 steps. Maximum force component: 5.342706504150084e-09 eV/Angstrom Maximum stress component: 1.0559306531774777e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.22730133e-34 5.00000000e-01 7.49808079e-01] [5.00000000e-01 1.00000000e+00 7.49808079e-01] [5.81276495e-36 5.00000000e-01 2.50191921e-01] [5.00000000e-01 1.00000000e+00 2.50191921e-01] [2.50371718e-01 1.00000000e+00 0.00000000e+00] [7.49628282e-01 1.00000000e+00 0.00000000e+00] [5.20025514e-35 2.50371718e-01 0.00000000e+00] [0.00000000e+00 7.49628282e-01 0.00000000e+00] [2.50432391e-01 1.00000000e+00 5.00000000e-01] [7.49567609e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 2.50432391e-01 5.00000000e-01] [0.00000000e+00 7.49567609e-01 5.00000000e-01] [2.50348457e-01 5.00000000e-01 0.00000000e+00] [7.49651543e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.50348457e-01 0.00000000e+00] [5.00000000e-01 7.49651543e-01 0.00000000e+00] [3.30382890e-01 3.30382890e-01 3.25942114e-01] [6.69617110e-01 6.69617110e-01 3.25942114e-01] [6.69617110e-01 3.30382890e-01 3.25942114e-01] [3.30382890e-01 6.69617110e-01 3.25942114e-01] [6.69617110e-01 3.30382890e-01 6.74057886e-01] [3.30382890e-01 6.69617110e-01 6.74057886e-01] [3.30382890e-01 3.30382890e-01 6.74057886e-01] [6.69617110e-01 6.69617110e-01 6.74057886e-01] [1.93896654e-68 1.00000000e+00 6.82644615e-50] [7.15370027e-49 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.42372789e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.00000000e+00 0.00000000e+00]] cellpar = Cell([[7.6519239876017595, -1.7316176181883922e-36, 1.215177830208143e-31], [2.2534528236362626e-36, 7.651923987601758, -1.6000008852375736e-17], [-2.1074895543989585e-32, -1.595621258262211e-17, 7.517393573905698]]) forces = [[ 5.83020717e-43 4.41416304e-28 -2.07962890e-10] [ 5.83020717e-43 4.41416304e-28 -2.07962890e-10] [-5.83020717e-43 -4.41416304e-28 2.07962890e-10] [-5.83020717e-43 -4.41416304e-28 2.07962890e-10] [ 5.34270650e-09 -1.20904556e-45 8.48458310e-41] [-5.34270650e-09 1.20904556e-45 -8.48458310e-41] [ 1.41475868e-31 5.34270650e-09 -1.11712993e-26] [-1.41475868e-31 -5.34270650e-09 1.11712993e-26] [ 4.02133837e-09 -9.10022157e-46 6.38616020e-41] [-4.02133837e-09 1.88634490e-31 -6.38616024e-41] [ 1.18426377e-45 4.02133837e-09 -8.40853224e-27] [-1.88634490e-31 -4.02133837e-09 8.40853224e-27] [-2.64529221e-09 5.98625208e-46 -4.20090483e-41] [ 2.64529221e-09 -5.98625208e-46 4.20090483e-41] [-7.79025144e-46 -2.64529221e-09 5.53124923e-27] [ 7.79025144e-46 2.64529221e-09 -5.53124923e-27] [-4.06205542e-10 -4.06205542e-10 -1.62521134e-09] [ 4.06205542e-10 4.06205542e-10 -1.62521134e-09] [ 4.06205542e-10 -4.06205542e-10 -1.62521134e-09] [-4.06205542e-10 4.06205542e-10 -1.62521134e-09] [ 4.06205542e-10 -4.06205542e-10 1.62521134e-09] [-4.06205542e-10 4.06205542e-10 1.62521134e-09] [-4.06205542e-10 -4.06205542e-10 1.62521134e-09] [ 4.06205542e-10 4.06205542e-10 1.62521134e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.05593065e-11 1.05593065e-11 -7.22346454e-12 -5.25159951e-27 4.28560875e-34 2.21802506e-49] energy per atom = -14.042846445284473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0