element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:48:37 -308.533937 0.2460 BFGS: 1 15:48:37 -308.546485 0.2191 BFGS: 2 15:48:37 -308.554733 0.2073 BFGS: 3 15:48:37 -308.555851 0.2038 BFGS: 4 15:48:37 -308.559229 0.1863 BFGS: 5 15:48:37 -308.561745 0.1674 BFGS: 6 15:48:38 -308.567077 0.1375 BFGS: 7 15:48:38 -308.571646 0.1184 BFGS: 8 15:48:39 -308.574458 0.0510 BFGS: 9 15:48:39 -308.575555 0.0446 BFGS: 10 15:48:39 -308.576340 0.0359 BFGS: 11 15:48:39 -308.577191 0.0372 BFGS: 12 15:48:40 -308.577704 0.0227 BFGS: 13 15:48:40 -308.577820 0.0073 BFGS: 14 15:48:40 -308.577830 0.0073 BFGS: 15 15:48:41 -308.577832 0.0071 BFGS: 16 15:48:41 -308.577838 0.0066 BFGS: 17 15:48:41 -308.577849 0.0052 BFGS: 18 15:48:41 -308.577866 0.0051 BFGS: 19 15:48:41 -308.577879 0.0032 BFGS: 20 15:48:41 -308.577883 0.0009 BFGS: 21 15:48:41 -308.577883 0.0001 BFGS: 22 15:48:41 -308.577883 0.0000 BFGS: 23 15:48:41 -308.577883 0.0000 BFGS: 24 15:48:41 -308.577883 0.0000 BFGS: 25 15:48:41 -308.577883 0.0000 BFGS: 26 15:48:41 -308.577883 0.0000 Minimization converged after 26 steps. Maximum force component: 6.662081908706544e-09 eV/Angstrom Maximum stress component: 3.6488685062588665e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.46713915e-31 7.22768578e-31 5.17842865e-01] [0.00000000e+00 1.01663372e-16 4.82157135e-01] [6.66666667e-01 3.33333333e-01 8.51176198e-01] [6.66666667e-01 3.33333333e-01 8.15490469e-01] [3.33333333e-01 6.66666667e-01 1.84509531e-01] [3.33333333e-01 6.66666667e-01 1.48823802e-01] [4.51730361e-31 9.03460722e-31 6.72617498e-01] [0.00000000e+00 5.19489915e-31 3.27382502e-01] [6.66666667e-01 3.33333333e-01 5.95083101e-03] [6.66666667e-01 3.33333333e-01 6.60715836e-01] [3.33333333e-01 6.66666667e-01 3.39284164e-01] [3.33333333e-01 6.66666667e-01 9.94049169e-01] [5.42076433e-31 1.08415287e-30 7.08287980e-01] [0.00000000e+00 4.06557325e-31 2.91712020e-01] [6.66666667e-01 3.33333333e-01 4.16213138e-02] [6.66666667e-01 3.33333333e-01 6.25045353e-01] [3.33333333e-01 6.66666667e-01 3.74954647e-01] [3.33333333e-01 6.66666667e-01 9.58378686e-01] [5.07385837e-31 8.58287686e-31 7.67920053e-01] [0.00000000e+00 3.38797771e-31 2.32079947e-01] [6.66666667e-01 3.33333333e-01 1.01253387e-01] [6.66666667e-01 3.33333333e-01 5.65413280e-01] [3.33333333e-01 6.66666667e-01 4.34586720e-01] [3.33333333e-01 6.66666667e-01 8.98746613e-01] [6.58737234e-31 1.21967198e-30 8.03592016e-01] [0.00000000e+00 2.48451699e-31 1.96407984e-01] [6.66666667e-01 3.33333333e-01 1.36925349e-01] [6.66666667e-01 3.33333333e-01 5.29741318e-01] [3.33333333e-01 6.66666667e-01 4.70258682e-01] [3.33333333e-01 6.66666667e-01 8.63074651e-01] [6.00055738e-31 1.21967198e-30 9.10681801e-01] [0.00000000e+00 1.07285961e-31 8.93181990e-02] [6.66666667e-01 3.33333333e-01 2.44015134e-01] [6.66666667e-01 3.33333333e-01 4.22651532e-01] [3.33333333e-01 6.66666667e-01 5.77348468e-01] [3.33333333e-01 6.66666667e-01 7.55984866e-01] [5.35322204e-31 1.12932590e-30 9.46443222e-01] [0.00000000e+00 7.62294985e-32 5.35567777e-02] [6.66666667e-01 3.33333333e-01 2.79776556e-01] [6.66666667e-01 3.33333333e-01 3.86890111e-01] [3.33333333e-01 6.66666667e-01 6.13109889e-01] [3.33333333e-01 6.66666667e-01 7.20223444e-01]] cellpar = Cell([[2.52058027927836, 1.7468583670096091e-19, 1.2469636351797004e-17], [-1.26029013963918, 2.182886554133135, 2.8082024775812865e-17], [2.1428209234937475e-16, 6.809037300404892e-16, 43.259009282644165]]) forces = [[-1.66416710e-26 -5.28808789e-26 -3.35960595e-09] [ 1.66416295e-26 5.28808072e-26 3.35960595e-09] [-1.66414500e-26 -5.28809268e-26 -3.35960595e-09] [ 1.66414500e-26 5.28808789e-26 3.35960595e-09] [-1.66415639e-26 -5.28808311e-26 -3.35960595e-09] [ 1.66413672e-26 5.28810224e-26 3.35960595e-09] [ 1.76302887e-26 5.60218605e-26 3.55917018e-09] [-1.76301782e-26 -5.60219083e-26 -3.55917018e-09] [ 1.76300954e-26 5.60218605e-26 3.55917018e-09] [-1.76300678e-26 -5.60218605e-26 -3.55917018e-09] [ 1.76302887e-26 5.60219083e-26 3.55917018e-09] [-1.76301506e-26 -5.60218605e-26 -3.55917018e-09] [-7.94231653e-27 -2.52374605e-26 -1.60337409e-09] [ 7.94232343e-27 2.52372811e-26 1.60337409e-09] [-7.94243390e-27 -2.52372572e-26 -1.60337409e-09] [ 7.94242699e-27 2.52372692e-26 1.60337409e-09] [-7.94245461e-27 -2.52372213e-26 -1.60337409e-09] [ 7.94228891e-27 2.52373170e-26 1.60337409e-09] [ 6.53718900e-27 2.07724253e-26 1.31970865e-09] [-6.53718555e-27 -2.07724253e-26 -1.31970865e-09] [ 6.53724423e-27 2.07724253e-26 1.31970865e-09] [-6.53718900e-27 -2.07724253e-26 -1.31970865e-09] [ 6.53721662e-27 2.07724253e-26 1.31970865e-09] [-6.53717519e-27 -2.07724493e-26 -1.31970865e-09] [-1.54669564e-26 -4.91478793e-26 -3.12245181e-09] [ 1.54669909e-26 4.91478913e-26 3.12245181e-09] [-1.54670185e-26 -4.91477956e-26 -3.12245181e-09] [ 1.54669633e-26 4.91478913e-26 3.12245181e-09] [-1.54669633e-26 -4.91479152e-26 -3.12245181e-09] [ 1.54669495e-26 4.91479152e-26 3.12245181e-09] [ 3.30005989e-26 1.04862188e-25 6.66208191e-09] [-3.30004884e-26 -1.04862092e-25 -6.66208191e-09] [ 3.30005851e-26 1.04862212e-25 6.66208191e-09] [-3.30005160e-26 -1.04862140e-25 -6.66208191e-09] [ 3.30005437e-26 1.04862188e-25 6.66208191e-09] [-3.30005160e-26 -1.04862140e-25 -6.66208191e-09] [-3.18971917e-26 -1.01356563e-25 -6.43936644e-09] [ 3.18972608e-26 1.01356706e-25 6.43936644e-09] [-3.18972332e-26 -1.01356778e-25 -6.43936644e-09] [ 3.18972746e-26 1.01356706e-25 6.43936644e-09] [-3.18972470e-26 -1.01356754e-25 -6.43936644e-09] [ 3.18971365e-26 1.01356563e-25 6.43936644e-09]] stress = [-3.64886851e-11 -3.64886851e-11 7.12418062e-12 -3.51456856e-27 7.03370815e-27 -1.93455716e-26] energy per atom = -7.3470924552918575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0