element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 14:30:35 -90.802294 0.8621 BFGS: 1 14:30:35 -90.834124 0.8707 BFGS: 2 14:30:35 -90.963024 0.8980 BFGS: 3 14:30:35 -91.088970 0.8801 BFGS: 4 14:30:36 -91.203826 0.7818 BFGS: 5 14:30:36 -91.297442 0.6069 BFGS: 6 14:30:36 -91.364196 0.3918 BFGS: 7 14:30:37 -91.402734 0.1760 BFGS: 8 14:30:37 -91.414821 0.1134 BFGS: 9 14:30:37 -91.416549 0.0882 BFGS: 10 14:30:37 -91.418690 0.0645 BFGS: 11 14:30:38 -91.419422 0.0505 BFGS: 12 14:30:38 -91.419624 0.0334 BFGS: 13 14:30:38 -91.419661 0.0286 BFGS: 14 14:30:38 -91.419720 0.0232 BFGS: 15 14:30:39 -91.419815 0.0198 BFGS: 16 14:30:39 -91.419944 0.0167 BFGS: 17 14:30:39 -91.420073 0.0161 BFGS: 18 14:30:39 -91.420165 0.0148 BFGS: 19 14:30:40 -91.420217 0.0112 BFGS: 20 14:30:40 -91.420241 0.0058 BFGS: 21 14:30:40 -91.420250 0.0039 BFGS: 22 14:30:41 -91.420253 0.0018 BFGS: 23 14:30:41 -91.420253 0.0004 BFGS: 24 14:30:41 -91.420253 0.0001 BFGS: 25 14:30:41 -91.420253 0.0000 BFGS: 26 14:30:42 -91.420253 0.0000 BFGS: 27 14:30:42 -91.420253 0.0000 BFGS: 28 14:30:42 -91.420253 0.0000 BFGS: 29 14:30:42 -91.420253 0.0000 Minimization converged after 29 steps. Maximum force component: 3.0035413915518276e-09 eV/Angstrom Maximum stress component: 2.618449111773745e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.68282958e-35 0.00000000e+00 1.86559231e-01] [1.49522958e-35 6.34355679e-35 6.86559231e-01] [0.00000000e+00 0.00000000e+00 8.13440769e-01] [6.20826489e-35 0.00000000e+00 3.13440769e-01] [3.33333333e-01 6.66666667e-01 5.21231907e-01] [6.66666667e-01 3.33333333e-01 2.12319066e-02] [6.66666667e-01 3.33333333e-01 4.78768093e-01] [3.33333333e-01 6.66666667e-01 9.78768093e-01] [3.33333333e-01 6.66666667e-01 6.46658631e-01] [6.66666667e-01 3.33333333e-01 1.46658631e-01] [6.66666667e-01 3.33333333e-01 3.53341369e-01] [3.33333333e-01 6.66666667e-01 8.53341369e-01]] cellpar = Cell([[2.598534340544324, -1.7557548356114366e-17, 8.205927512046327e-37], [-1.299267170272162, 2.250396751517629, 1.1965902889572824e-36], [4.3782132019805077e-36, 1.4665639403031482e-35, 12.708453721124046]]) forces = [[-9.07499911e-32 4.62304692e-32 1.34355567e-09] [ 1.05430137e-31 -1.08641603e-31 1.34355567e-09] [ 1.01426461e-31 -2.77382815e-32 -1.34355567e-09] [-1.28117635e-31 -1.54960645e-45 -1.34355567e-09] [ 1.17441165e-31 -9.24609385e-32 9.32655643e-10] [-2.77588208e-31 3.69843754e-32 9.32655643e-10] [-2.66911739e-31 2.03414065e-31 -9.32655643e-10] [ 1.97514687e-31 2.77382815e-32 -9.32655643e-10] [ 5.33823477e-32 -1.84921877e-32 3.00354139e-09] [-4.80441129e-32 9.24609385e-33 3.00354139e-09] [ 5.33823477e-32 -1.84921877e-32 -3.00354139e-09] [-3.73676434e-32 6.47226569e-32 -3.00354139e-09]] stress = [ 3.58057848e-11 3.58057848e-11 -2.61844911e-10 -3.21806950e-32 -7.96265697e-33 1.59964697e-27] energy per atom = -0.22400389901429799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0