element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:42 -106.179219 4.6084 BFGS: 1 16:29:42 -106.715790 5.5358 BFGS: 2 16:29:42 -107.926308 4.2174 BFGS: 3 16:29:42 -108.421857 3.8625 BFGS: 4 16:29:42 -108.855849 3.5899 BFGS: 5 16:29:42 -109.262172 3.3519 BFGS: 6 16:29:42 -109.641798 3.1589 BFGS: 7 16:29:42 -109.995515 2.9608 BFGS: 8 16:29:42 -110.322440 2.7605 BFGS: 9 16:29:42 -110.620131 2.5618 BFGS: 10 16:29:42 -110.889165 2.3657 BFGS: 11 16:29:42 -111.130314 2.1734 BFGS: 12 16:29:42 -111.344490 1.9854 BFGS: 13 16:29:42 -111.532719 1.8024 BFGS: 14 16:29:42 -111.696126 1.6248 BFGS: 15 16:29:42 -111.835934 1.4529 BFGS: 16 16:29:42 -111.953463 1.2872 BFGS: 17 16:29:42 -112.050137 1.1278 BFGS: 18 16:29:42 -112.127498 0.9750 BFGS: 19 16:29:42 -112.187228 0.8292 BFGS: 20 16:29:42 -112.231188 0.6907 BFGS: 21 16:29:42 -112.261497 0.5599 BFGS: 22 16:29:42 -112.280688 0.4374 BFGS: 23 16:29:42 -112.292083 0.3521 BFGS: 24 16:29:42 -112.300368 0.4291 BFGS: 25 16:29:42 -112.310587 0.4542 BFGS: 26 16:29:42 -112.323911 0.4246 BFGS: 27 16:29:42 -112.339622 0.3344 BFGS: 28 16:29:42 -112.354477 0.1563 BFGS: 29 16:29:42 -112.358388 0.0529 BFGS: 30 16:29:42 -112.358882 0.0305 BFGS: 31 16:29:42 -112.358995 0.0187 BFGS: 32 16:29:42 -112.359007 0.0178 BFGS: 33 16:29:42 -112.359025 0.0149 BFGS: 34 16:29:42 -112.359041 0.0134 BFGS: 35 16:29:42 -112.359060 0.0169 BFGS: 36 16:29:42 -112.359073 0.0127 BFGS: 37 16:29:42 -112.359080 0.0048 BFGS: 38 16:29:42 -112.359081 0.0007 BFGS: 39 16:29:42 -112.359081 0.0003 BFGS: 40 16:29:42 -112.359081 0.0001 BFGS: 41 16:29:42 -112.359081 0.0000 BFGS: 42 16:29:42 -112.359081 0.0000 BFGS: 43 16:29:42 -112.359081 0.0000 BFGS: 44 16:29:42 -112.359081 0.0000 BFGS: 45 16:29:42 -112.359081 0.0000 Minimization converged after 45 steps. Maximum force component: 5.508768126556707e-09 eV/Angstrom Maximum stress component: 8.538439773898551e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.16489124] [0.75 0.75 0.16489124] [0.75 0.25 0.83510876] [0.25 0.75 0.83510876] [0.75 0.75 0.83510876] [0.25 0.25 0.83510876] [0.25 0.75 0.16489124] [0.75 0.25 0.16489124] [1. 0.8557296 0.68142738] [1. 0.1442704 0.68142738] [1. 0.8557296 0.31857262] [1. 0.1442704 0.31857262] [0.5 0.3557296 0.68142738] [0.5 0.6442704 0.68142738] [0.5 0.3557296 0.31857262] [0.5 0.6442704 0.31857262]] cellpar = Cell([[4.617229518245876, 1.984405470802653e-35, 0.0], [1.1483377895818115e-35, 6.0408879571818055, 0.0], [0.0, 0.0, 4.39980910892991]]) forces = [[ 1.36588195e-30 -6.55245297e-30 -5.50876813e-09] [-1.13823496e-30 -3.57406526e-30 -5.50876813e-09] [ 4.55293982e-31 -1.78703263e-30 5.50876813e-09] [ 1.13823496e-30 -1.78703263e-30 5.50876813e-09] [-1.36588195e-30 6.55245297e-30 5.50876813e-09] [ 1.13823496e-30 -2.38271017e-30 5.50876813e-09] [-5.69117478e-31 5.95677543e-31 -5.50876813e-09] [-6.82940973e-31 1.78703263e-30 -5.50876813e-09] [-1.70735243e-31 2.51824642e-09 -2.58772006e-09] [ 1.70735243e-31 -2.51824642e-09 -2.58772006e-09] [-1.13823496e-31 2.51824642e-09 2.58772006e-09] [ 1.13823496e-31 -2.51824642e-09 2.58772006e-09] [ 1.13823496e-31 2.51824642e-09 -2.58772006e-09] [-1.13823496e-31 -2.51824642e-09 -2.58772006e-09] [-1.13823496e-31 2.51824642e-09 2.58772006e-09] [ 5.69117478e-32 -2.51824642e-09 2.58772006e-09]] stress = [-8.30016131e-10 -5.96851707e-11 -8.53843977e-10 0.00000000e+00 0.00000000e+00 8.83828926e-34] energy per atom = -7.022442591973083 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:29:47 -97.385028 15.8635 BFGS: 1 16:29:47 -103.244987 9.7173 BFGS: 2 16:29:47 -106.394415 4.9178 BFGS: 3 16:29:47 -107.572104 4.3982 BFGS: 4 16:29:47 -108.198631 4.0214 BFGS: 5 16:29:47 -108.613365 3.7153 BFGS: 6 16:29:47 -108.931038 3.4476 BFGS: 7 16:29:47 -109.196376 3.2023 BFGS: 8 16:29:47 -109.429280 2.9705 BFGS: 9 16:29:47 -109.639517 2.7469 BFGS: 10 16:29:47 -109.832222 2.5285 BFGS: 11 16:29:47 -110.010205 2.3131 BFGS: 12 16:29:47 -110.175017 2.0992 BFGS: 13 16:29:47 -110.327479 1.8859 BFGS: 14 16:29:47 -110.467969 1.6725 BFGS: 15 16:29:47 -110.596581 1.4584 BFGS: 16 16:29:47 -110.713217 1.2433 BFGS: 17 16:29:47 -110.817649 1.0271 BFGS: 18 16:29:47 -110.909549 0.8097 BFGS: 19 16:29:47 -110.988514 0.7085 BFGS: 20 16:29:47 -111.054080 0.6224 BFGS: 21 16:29:47 -111.105751 0.5138 BFGS: 22 16:29:47 -111.143111 0.3766 BFGS: 23 16:29:47 -111.166351 0.4409 BFGS: 24 16:29:47 -111.176983 0.5199 BFGS: 25 16:29:47 -111.197077 0.6555 BFGS: 26 16:29:47 -111.217380 0.7376 BFGS: 27 16:29:47 -111.241144 0.8024 BFGS: 28 16:29:47 -111.264748 0.8423 BFGS: 29 16:29:47 -111.287713 0.8633 BFGS: 30 16:29:47 -111.309970 0.8709 BFGS: 31 16:29:47 -111.331598 0.8692 BFGS: 32 16:29:47 -111.352696 0.8608 BFGS: 33 16:29:47 -111.373330 0.8476 BFGS: 34 16:29:47 -111.393538 0.8309 BFGS: 35 16:29:47 -111.413333 0.8116 BFGS: 36 16:29:47 -111.432709 0.7902 BFGS: 37 16:29:47 -111.451655 0.7675 BFGS: 38 16:29:47 -111.470152 0.7437 BFGS: 39 16:29:48 -111.488181 0.7192 BFGS: 40 16:29:48 -111.505723 0.6943 BFGS: 41 16:29:48 -111.522765 0.6692 BFGS: 42 16:29:48 -111.539294 0.6441 BFGS: 43 16:29:48 -111.555303 0.6191 BFGS: 44 16:29:48 -111.570787 0.5945 BFGS: 45 16:29:48 -111.585748 0.5703 BFGS: 46 16:29:48 -111.600188 0.5465 BFGS: 47 16:29:48 -111.614114 0.5234 BFGS: 48 16:29:48 -111.627555 0.5017 BFGS: 49 16:29:48 -111.640550 0.4842 BFGS: 50 16:29:48 -111.653096 0.4735 BFGS: 51 16:29:48 -111.665289 0.4636 BFGS: 52 16:29:48 -111.676598 0.4355 BFGS: 53 16:29:48 -111.688398 0.4091 BFGS: 54 16:29:48 -111.699500 0.3863 BFGS: 55 16:29:48 -111.710035 0.3657 BFGS: 56 16:29:48 -111.720087 0.3468 BFGS: 57 16:29:48 -111.729708 0.3293 BFGS: 58 16:29:48 -111.738934 0.3128 BFGS: 59 16:29:48 -111.747820 0.3003 BFGS: 60 16:29:48 -111.758867 0.3821 BFGS: 61 16:29:48 -111.785980 0.6950 BFGS: 62 16:29:48 -111.856046 1.2887 BFGS: 63 16:29:48 -111.912118 0.8375 BFGS: 64 16:29:48 -111.932010 0.4889 BFGS: 65 16:29:48 -111.939990 0.7214 BFGS: 66 16:29:48 -111.951191 0.2382 BFGS: 67 16:29:48 -111.953238 0.1993 BFGS: 68 16:29:48 -111.957098 0.0823 BFGS: 69 16:29:48 -111.957419 0.0816 BFGS: 70 16:29:48 -111.957790 0.0741 BFGS: 71 16:29:48 -111.958183 0.0771 BFGS: 72 16:29:48 -111.958881 0.0668 BFGS: 73 16:29:48 -111.959312 0.0418 BFGS: 74 16:29:48 -111.959432 0.0109 BFGS: 75 16:29:48 -111.959442 0.0009 BFGS: 76 16:29:48 -111.959442 0.0001 BFGS: 77 16:29:48 -111.959442 0.0000 BFGS: 78 16:29:48 -111.959442 0.0000 BFGS: 79 16:29:48 -111.959442 0.0000 Minimization converged after 79 steps. Maximum force component: 1.4525889150372732e-09 eV/Angstrom Maximum stress component: 6.240101582762461e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 9.44281386e-02] [7.50000000e-01 7.50000000e-01 9.44281386e-02] [7.50000000e-01 2.50000000e-01 9.05571861e-01] [2.50000000e-01 7.50000000e-01 9.05571861e-01] [7.50000000e-01 7.50000000e-01 9.05571861e-01] [2.50000000e-01 2.50000000e-01 9.05571861e-01] [2.50000000e-01 7.50000000e-01 9.44281386e-02] [7.50000000e-01 2.50000000e-01 9.44281386e-02] [9.03851199e-17 1.30684640e-01 8.21535264e-01] [9.03851199e-17 8.69315360e-01 8.21535264e-01] [9.03851199e-17 1.30684640e-01 1.78464736e-01] [9.03851199e-17 8.69315360e-01 1.78464736e-01] [5.00000000e-01 6.30684640e-01 8.21535264e-01] [5.00000000e-01 3.69315360e-01 8.21535264e-01] [5.00000000e-01 6.30684640e-01 1.78464736e-01] [5.00000000e-01 3.69315360e-01 1.78464736e-01]] cellpar = Cell([[4.593206886573787, 5.011084417378834e-36, 0.0], [-2.216983135933905e-35, 5.744814860423203, 0.0], [0.0, 0.0, 7.793382160327875]]) forces = [[-1.81170067e-30 -8.49723722e-30 -1.45258892e-09] [ 5.43510201e-30 5.92957288e-66 -1.45258892e-09] [ 9.05850336e-31 9.88262147e-67 1.45258892e-09] [ 1.81170067e-30 -3.96537737e-30 1.45258892e-09] [-1.31166849e-65 3.39889489e-30 1.45258892e-09] [ 3.62340134e-30 3.39889489e-30 1.45258892e-09] [ 3.62340134e-30 -5.09834233e-30 -1.45258892e-09] [ 9.05850336e-31 1.13296496e-30 -1.45258892e-09] [ 8.49976783e-46 -2.20252431e-10 -3.07957016e-11] [-8.49976783e-46 2.20252431e-10 -3.07957016e-11] [ 8.49976783e-46 -2.20252431e-10 3.07957016e-11] [-8.49976783e-46 2.20252431e-10 3.07957016e-11] [ 8.49976783e-46 -2.20252431e-10 -3.07957016e-11] [-8.49976783e-46 2.20252431e-10 -3.07957016e-11] [ 8.49976783e-46 -2.20252431e-10 3.07957016e-11] [-8.49976783e-46 2.20252431e-10 3.07957016e-11]] stress = [-6.24010158e-11 4.55419239e-11 3.99193306e-11 0.00000000e+00 0.00000000e+00 1.86847980e-33] energy per atom = -6.997465118311773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1