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 15:35:12 -428.347083 35.263151 BFGS: 1 15:35:12 -434.114442 14.009046 BFGS: 2 15:35:12 -436.221484 12.972189 BFGS: 3 15:35:12 -438.014900 11.958326 BFGS: 4 15:35:12 -439.404045 11.071095 BFGS: 5 15:35:12 -440.579626 10.206360 BFGS: 6 15:35:12 -441.752685 9.398501 BFGS: 7 15:35:12 -442.800757 8.619431 BFGS: 8 15:35:12 -443.692465 7.864666 BFGS: 9 15:35:12 -444.604998 7.131535 BFGS: 10 15:35:12 -445.405011 6.422211 BFGS: 11 15:35:12 -446.126367 5.735553 BFGS: 12 15:35:12 -446.770057 5.070399 BFGS: 13 15:35:12 -447.338042 4.428651 BFGS: 14 15:35:12 -447.832224 3.804636 BFGS: 15 15:35:12 -448.254169 3.199716 BFGS: 16 15:35:12 -448.605659 2.613704 BFGS: 17 15:35:12 -448.888465 2.046136 BFGS: 18 15:35:12 -449.104455 1.498673 BFGS: 19 15:35:13 -449.255662 0.971838 BFGS: 20 15:35:13 -449.344087 0.459545 BFGS: 21 15:35:13 -449.371014 0.032988 BFGS: 22 15:35:13 -449.371046 0.022894 BFGS: 23 15:35:13 -449.371060 0.016700 BFGS: 24 15:35:13 -449.371080 0.011100 BFGS: 25 15:35:13 -449.371085 0.009708 BFGS: 26 15:35:13 -449.371086 0.004319 BFGS: 27 15:35:14 -449.371086 0.001646 BFGS: 28 15:35:14 -449.371086 0.000319 BFGS: 29 15:35:14 -449.371086 0.000074 BFGS: 30 15:35:14 -449.371086 0.000012 BFGS: 31 15:35:14 -449.371086 0.000001 BFGS: 32 15:35:14 -449.371086 0.000000 BFGS: 33 15:35:14 -449.371086 0.000000 BFGS: 34 15:35:14 -449.371086 0.000000 BFGS: 35 15:35:15 -449.371086 0.000000 Minimization converged after 35 steps. Maximum force component: 5.342728259805085e-09 eV/Angstrom Maximum stress component: 1.0556005308234016e-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 = [[0.00000000e+00 5.00000000e-01 7.49808079e-01] [5.00000000e-01 1.00000000e+00 7.49808079e-01] [0.00000000e+00 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] [3.26547751e-35 2.50371718e-01 0.00000000e+00] [1.03522559e-35 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 2.56196503e-35] [7.49651543e-01 5.00000000e-01 7.68589509e-35] [5.00000000e-01 2.50348457e-01 0.00000000e+00] [5.00000000e-01 7.49651543e-01 2.56196503e-34] [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] [9.46761007e-71 1.00000000e+00 0.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.56196503e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.75603972e-48 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 7.28154256e-49]] cellpar = Cell([[7.651923987601758, -1.6522900996160753e-36, 7.364877743899909e-32], [-1.0857391144806429e-38, 7.651923987601758, -2.78644761647429e-18], [4.1424022727287856e-32, -2.8603338755192118e-18, 7.517393573905698]]) forces = [[-1.14707355e-42 7.92055697e-29 -2.08164315e-10] [ 4.71586225e-32 7.92055697e-29 -2.08164315e-10] [ 1.14707355e-42 -7.92055697e-29 2.08164315e-10] [-3.53689669e-32 -7.92055697e-29 2.08164315e-10] [ 5.34272826e-09 -3.77268980e-31 5.14230677e-41] [-5.34272826e-09 -3.77268980e-31 -5.14230675e-41] [ 1.88634490e-31 5.34272826e-09 -1.94555414e-27] [-1.88634490e-31 -5.34272826e-09 1.94555414e-27] [ 4.02146688e-09 -8.68360680e-46 3.87060980e-41] [-4.02146688e-09 8.68360680e-46 -3.87060980e-41] [-1.17896556e-31 4.02146688e-09 -1.46441690e-27] [ 1.17896556e-31 -4.02146688e-09 1.46441690e-27] [-2.64542095e-09 -1.88634490e-31 -2.54618340e-41] [ 2.64542095e-09 1.88634490e-31 2.54618340e-41] [-1.88634490e-31 -2.64542095e-09 9.63144547e-28] [ 1.88634490e-31 2.64542095e-09 -9.63144547e-28] [-4.06237799e-10 -4.06237799e-10 -1.62524900e-09] [ 4.06237799e-10 4.06237799e-10 -1.62524900e-09] [ 4.06237799e-10 -4.06237799e-10 -1.62524900e-09] [-4.06237799e-10 4.06237799e-10 -1.62524900e-09] [ 4.06237799e-10 -4.06237799e-10 1.62524900e-09] [-4.06237799e-10 4.06237799e-10 1.62524900e-09] [-4.06237799e-10 -4.06237799e-10 1.62524900e-09] [ 4.06237799e-10 4.06237799e-10 1.62524900e-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 = [ 1.05560053e-11 1.05560053e-11 -7.22230628e-12 6.03271923e-28 -1.28568262e-33 2.15211817e-49] energy per atom = -14.042846445284475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0