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 17:46:11 -90.802294 0.862148 BFGS: 1 17:46:12 -90.834124 0.870723 BFGS: 2 17:46:12 -90.963024 0.898004 BFGS: 3 17:46:12 -91.088970 0.880138 BFGS: 4 17:46:13 -91.203826 0.781782 BFGS: 5 17:46:13 -91.297442 0.606907 BFGS: 6 17:46:13 -91.364196 0.391835 BFGS: 7 17:46:14 -91.402734 0.175987 BFGS: 8 17:46:14 -91.414821 0.113372 BFGS: 9 17:46:14 -91.416549 0.088217 BFGS: 10 17:46:14 -91.418690 0.064503 BFGS: 11 17:46:15 -91.419422 0.050462 BFGS: 12 17:46:15 -91.419624 0.033380 BFGS: 13 17:46:15 -91.419661 0.028622 BFGS: 14 17:46:16 -91.419720 0.023249 BFGS: 15 17:46:16 -91.419815 0.019779 BFGS: 16 17:46:16 -91.419944 0.016734 BFGS: 17 17:46:17 -91.420073 0.016117 BFGS: 18 17:46:17 -91.420165 0.014813 BFGS: 19 17:46:17 -91.420217 0.011150 BFGS: 20 17:46:18 -91.420241 0.005793 BFGS: 21 17:46:18 -91.420250 0.003907 BFGS: 22 17:46:18 -91.420253 0.001774 BFGS: 23 17:46:18 -91.420253 0.000375 BFGS: 24 17:46:19 -91.420253 0.000104 BFGS: 25 17:46:19 -91.420253 0.000019 BFGS: 26 17:46:19 -91.420253 0.000003 BFGS: 27 17:46:20 -91.420253 0.000000 BFGS: 28 17:46:20 -91.420253 0.000000 BFGS: 29 17:46:20 -91.420253 0.000000 Minimization converged after 29 steps. Maximum force component: 3.0035334851430096e-09 eV/Angstrom Maximum stress component: 2.6184914497223304e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.92498151e-36 5.64176395e-35 1.86559231e-01] [3.69826804e-35 2.67866081e-35 6.86559231e-01] [0.00000000e+00 0.00000000e+00 8.13440769e-01] [0.00000000e+00 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, -1.7568846352628677e-17, -3.449467542134741e-37], [-1.299267170272162, 2.250396751517629, -6.209274000655481e-37], [-2.077279418390891e-36, -9.353803378149765e-36, 12.708453721124053]]) forces = [[-1.17441165e-31 5.54765631e-32 1.34355249e-09] [ 1.81499982e-31 -9.24609385e-32 1.34355249e-09] [ 1.28117635e-31 -7.39687508e-32 -1.34355249e-09] [-8.54117563e-32 9.24609385e-32 -1.34355249e-09] [ 3.84352904e-31 -2.21906252e-31 9.32660619e-10] [-1.28117635e-31 7.39687508e-32 9.32660619e-10] [-1.28117635e-31 2.21906252e-31 -9.32660619e-10] [ 4.27058782e-32 7.39687508e-32 -9.32660619e-10] [ 6.40588173e-32 -3.69843754e-32 3.00353349e-09] [-1.17441165e-31 9.24609385e-32 3.00353349e-09] [-6.40588173e-32 3.69843754e-32 -3.00353349e-09] [ 1.06764695e-31 -3.69843754e-32 -3.00353349e-09]] stress = [ 3.58014734e-11 3.58014734e-11 -2.61849145e-10 1.37917264e-32 -2.90672518e-44 6.83425264e-27] energy per atom = -0.22400389901430273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0