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 14:55:18 -308.533937 0.246040 BFGS: 1 14:55:18 -308.546485 0.219073 BFGS: 2 14:55:18 -308.554733 0.207278 BFGS: 3 14:55:18 -308.555851 0.203830 BFGS: 4 14:55:18 -308.559229 0.186272 BFGS: 5 14:55:18 -308.561745 0.167442 BFGS: 6 14:55:18 -308.567077 0.137544 BFGS: 7 14:55:19 -308.571646 0.118397 BFGS: 8 14:55:19 -308.574458 0.051022 BFGS: 9 14:55:20 -308.575555 0.044595 BFGS: 10 14:55:20 -308.576340 0.035924 BFGS: 11 14:55:20 -308.577191 0.037209 BFGS: 12 14:55:21 -308.577704 0.022657 BFGS: 13 14:55:21 -308.577820 0.007253 BFGS: 14 14:55:21 -308.577830 0.007271 BFGS: 15 14:55:22 -308.577832 0.007134 BFGS: 16 14:55:23 -308.577838 0.006552 BFGS: 17 14:55:23 -308.577849 0.005214 BFGS: 18 14:55:23 -308.577866 0.005069 BFGS: 19 14:55:24 -308.577879 0.003248 BFGS: 20 14:55:24 -308.577883 0.000883 BFGS: 21 14:55:24 -308.577883 0.000095 BFGS: 22 14:55:25 -308.577883 0.000009 BFGS: 23 14:55:25 -308.577883 0.000001 BFGS: 24 14:55:25 -308.577883 0.000000 BFGS: 25 14:55:25 -308.577883 0.000000 BFGS: 26 14:55:25 -308.577883 0.000000 Minimization converged after 26 steps. Maximum force component: 6.661993129606732e-09 eV/Angstrom Maximum stress component: 3.6491011494140046e-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 = [[4.34385063e-31 7.90528132e-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] [3.90022846e-31 8.58287686e-31 6.72617498e-01] [0.00000000e+00 4.96903397e-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] [4.41950112e-31 9.03460722e-31 7.08287980e-01] [0.00000000e+00 3.61384289e-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] [6.58737234e-31 1.21967198e-30 7.67920053e-01] [0.00000000e+00 3.27504512e-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] [6.64789273e-31 1.31001805e-30 8.03592016e-01] [0.00000000e+00 2.82331476e-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] [6.58035043e-31 1.35519108e-30 9.10681801e-01] [0.00000000e+00 1.18579220e-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] [6.55009024e-31 1.31001805e-30 9.46443222e-01] [0.00000000e+00 7.34061837e-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([[2.5205802792783594, 3.3284461926576416e-19, 1.2469636208805477e-17], [-1.2602901396391797, 2.1828865541331344, 2.808202445380699e-17], [2.1428208989220627e-16, 6.809037222327857e-16, 43.259009282644165]]) forces = [[-1.66413237e-26 -5.28816820e-26 -3.35964182e-09] [ 1.66415170e-26 5.28816820e-26 3.35964182e-09] [-1.66414549e-26 -5.28814069e-26 -3.35964182e-09] [ 1.66415999e-26 5.28815863e-26 3.35964182e-09] [-1.66413237e-26 -5.28816820e-26 -3.35964182e-09] [ 1.66415446e-26 5.28816820e-26 3.35964182e-09] [ 1.76305793e-26 5.60225016e-26 3.55921285e-09] [-1.76305551e-26 -5.60224837e-26 -3.55921285e-09] [ 1.76305896e-26 5.60224956e-26 3.55921285e-09] [-1.76305379e-26 -5.60224777e-26 -3.55921285e-09] [ 1.76305827e-26 5.60225315e-26 3.55921285e-09] [-1.76305551e-26 -5.60224837e-26 -3.55921285e-09] [-7.94197342e-27 -2.52366655e-26 -1.60333272e-09] [ 7.94178010e-27 2.52368090e-26 1.60333272e-09] [-7.94191819e-27 -2.52367612e-26 -1.60333272e-09] [ 7.94178010e-27 2.52368090e-26 1.60333272e-09] [-7.94191819e-27 -2.52367612e-26 -1.60333272e-09] [ 7.94189057e-27 2.52368090e-26 1.60333272e-09] [ 6.53636420e-27 2.07704547e-26 1.31958954e-09] [-6.53659894e-27 -2.07708374e-26 -1.31958954e-09] [ 6.53637801e-27 2.07704547e-26 1.31958954e-09] [-6.53681470e-27 -2.07706371e-26 -1.31958954e-09] [ 6.53623993e-27 2.07705025e-26 1.31958954e-09] [-6.53672322e-27 -2.07708135e-26 -1.31958954e-09] [-1.54665499e-26 -4.91464024e-26 -3.12235726e-09] [ 1.54666328e-26 4.91463546e-26 3.12235726e-09] [-1.54665223e-26 -4.91463546e-26 -3.12235726e-09] [ 1.54666052e-26 4.91464024e-26 3.12235726e-09] [-1.54665499e-26 -4.91464024e-26 -3.12235726e-09] [ 1.54666328e-26 4.91463546e-26 3.12235726e-09] [ 3.29999585e-26 1.04860646e-25 6.66199313e-09] [-3.30002968e-26 -1.04860646e-25 -6.66199313e-09] [ 3.30000207e-26 1.04860646e-25 6.66199313e-09] [-3.30001587e-26 -1.04860885e-25 -6.66199313e-09] [ 3.29999792e-26 1.04860646e-25 6.66199313e-09] [-3.30003175e-26 -1.04860622e-25 -6.66199313e-09] [-3.18965467e-26 -1.01355231e-25 -6.43926974e-09] [ 3.18965536e-26 1.01355243e-25 6.43926974e-09] [-3.18964362e-26 -1.01355231e-25 -6.43926974e-09] [ 3.18964914e-26 1.01355231e-25 6.43926974e-09] [-3.18964362e-26 -1.01355231e-25 -6.43926974e-09] [ 3.18965190e-26 1.01355350e-25 6.43926974e-09]] stress = [-3.64910115e-11 -3.64910115e-11 7.12471415e-12 -3.51483812e-27 7.03423281e-27 -4.47436602e-27] energy per atom = -7.347092455291859 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0