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 10:54:19 -90.802294 0.862148 BFGS: 1 10:54:21 -90.834124 0.870723 BFGS: 2 10:54:23 -90.963024 0.898004 BFGS: 3 10:54:26 -91.088970 0.880138 BFGS: 4 10:54:28 -91.203826 0.781782 BFGS: 5 10:54:31 -91.297442 0.606907 BFGS: 6 10:54:33 -91.364196 0.391835 BFGS: 7 10:54:35 -91.402734 0.175987 BFGS: 8 10:54:37 -91.414821 0.113372 BFGS: 9 10:54:39 -91.416549 0.088217 BFGS: 10 10:54:42 -91.418690 0.064503 BFGS: 11 10:54:44 -91.419422 0.050462 BFGS: 12 10:54:47 -91.419624 0.033380 BFGS: 13 10:54:49 -91.419661 0.028622 BFGS: 14 10:54:51 -91.419720 0.023249 BFGS: 15 10:54:54 -91.419815 0.019779 BFGS: 16 10:54:56 -91.419944 0.016734 BFGS: 17 10:54:58 -91.420073 0.016117 BFGS: 18 10:55:01 -91.420165 0.014813 BFGS: 19 10:55:03 -91.420217 0.011150 BFGS: 20 10:55:05 -91.420241 0.005793 BFGS: 21 10:55:08 -91.420250 0.003907 BFGS: 22 10:55:10 -91.420253 0.001774 BFGS: 23 10:55:12 -91.420253 0.000375 BFGS: 24 10:55:15 -91.420253 0.000104 BFGS: 25 10:55:17 -91.420253 0.000019 BFGS: 26 10:55:19 -91.420253 0.000003 BFGS: 27 10:55:21 -91.420253 0.000000 BFGS: 28 10:55:24 -91.420253 0.000000 BFGS: 29 10:55:26 -91.420253 0.000000 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