element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:40:12 -120.986862 0.826150 BFGS: 1 16:40:13 -121.096118 0.823348 BFGS: 2 16:40:14 -121.315620 0.863796 BFGS: 3 16:40:14 -121.369305 0.855963 BFGS: 4 16:40:16 -121.438452 0.802116 BFGS: 5 16:40:16 -121.509041 0.695524 BFGS: 6 16:40:17 -121.580746 0.530900 BFGS: 7 16:40:18 -121.651311 0.407070 BFGS: 8 16:40:18 -121.716757 0.266230 BFGS: 9 16:40:19 -121.747924 0.099010 BFGS: 10 16:40:20 -121.751320 0.073070 BFGS: 11 16:40:21 -121.752455 0.061523 BFGS: 12 16:40:22 -121.753441 0.065130 BFGS: 13 16:40:22 -121.754188 0.063240 BFGS: 14 16:40:23 -121.754618 0.050777 BFGS: 15 16:40:24 -121.754907 0.038405 BFGS: 16 16:40:24 -121.755235 0.040577 BFGS: 17 16:40:25 -121.755645 0.043683 BFGS: 18 16:40:26 -121.755963 0.035664 BFGS: 19 16:40:27 -121.756140 0.036913 BFGS: 20 16:40:28 -121.756298 0.043727 BFGS: 21 16:40:28 -121.756565 0.048684 BFGS: 22 16:40:29 -121.757003 0.046291 BFGS: 23 16:40:30 -121.757500 0.030481 BFGS: 24 16:40:30 -121.757794 0.021808 BFGS: 25 16:40:30 -121.757884 0.011831 BFGS: 26 16:40:31 -121.757905 0.005259 BFGS: 27 16:40:31 -121.757912 0.004410 BFGS: 28 16:40:32 -121.757915 0.003052 BFGS: 29 16:40:32 -121.757915 0.002419 BFGS: 30 16:40:33 -121.757915 0.002431 BFGS: 31 16:40:33 -121.757916 0.002767 BFGS: 32 16:40:34 -121.757917 0.002874 BFGS: 33 16:40:35 -121.757919 0.002325 BFGS: 34 16:40:35 -121.757921 0.001099 BFGS: 35 16:40:36 -121.757921 0.000329 BFGS: 36 16:40:36 -121.757922 0.000052 BFGS: 37 16:40:37 -121.757922 0.000005 BFGS: 38 16:40:37 -121.757922 0.000000 BFGS: 39 16:40:37 -121.757922 0.000000 Minimization converged after 39 steps. Maximum force component: 2.8229760830922555e-09 eV/Angstrom Maximum stress component: 1.3972091691494695e-09 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 = [[1.85807394e-01 1.61021075e-01 0.00000000e+00] [8.14192606e-01 8.38978925e-01 0.00000000e+00] [8.14192606e-01 1.61021075e-01 9.51934611e-36] [1.85807394e-01 8.38978925e-01 5.78393730e-36] [6.85807394e-01 6.61021075e-01 0.00000000e+00] [3.14192606e-01 3.38978925e-01 0.00000000e+00] [3.14192606e-01 6.61021075e-01 7.94638773e-36] [6.85807394e-01 3.38978925e-01 2.80938558e-36] [1.90285659e-01 4.12783966e-01 5.00000000e-01] [8.09714341e-01 5.87216034e-01 5.00000000e-01] [8.09714341e-01 4.12783966e-01 5.00000000e-01] [1.90285659e-01 5.87216034e-01 5.00000000e-01] [6.90285659e-01 9.12783966e-01 5.00000000e-01] [3.09714341e-01 8.72160336e-02 5.00000000e-01] [3.09714341e-01 9.12783966e-01 5.00000000e-01] [6.90285659e-01 8.72160336e-02 5.00000000e-01]] cellpar = Cell([[4.322379152629729, -1.0216549888508947e-37, 0.0], [-9.326760329829296e-37, 9.013937487843068, 0.0], [0.0, 0.0, 2.5654551978744364]]) forces = [[-8.11746033e-10 -9.61509931e-10 0.00000000e+00] [ 8.11746033e-10 9.61509931e-10 0.00000000e+00] [ 8.11746033e-10 -9.61509931e-10 0.00000000e+00] [-8.11746033e-10 9.61509931e-10 0.00000000e+00] [-8.11746033e-10 -9.61509931e-10 0.00000000e+00] [ 8.11746033e-10 9.61509931e-10 0.00000000e+00] [ 8.11746033e-10 -9.61509931e-10 0.00000000e+00] [-8.11746033e-10 9.61509931e-10 0.00000000e+00] [-2.23168719e-09 2.82297608e-09 0.00000000e+00] [ 2.23168719e-09 -2.82297608e-09 0.00000000e+00] [ 2.23168719e-09 2.82297608e-09 0.00000000e+00] [-2.23168719e-09 -2.82297608e-09 0.00000000e+00] [-2.23168719e-09 2.82297608e-09 0.00000000e+00] [ 2.23168719e-09 -2.82297608e-09 0.00000000e+00] [ 2.23168719e-09 2.82297608e-09 0.00000000e+00] [-2.23168719e-09 -2.82297608e-09 0.00000000e+00]] stress = [1.39720917e-09 5.48286500e-10 1.20232940e-09 0.00000000e+00 0.00000000e+00 2.53088869e-33] energy per atom = -0.2155195687208824 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0