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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 14:55:21 -311.143561 0.399287 BFGS: 1 14:55:22 -311.172194 0.398742 BFGS: 2 14:55:23 -311.185883 0.386348 BFGS: 3 14:55:23 -311.190103 0.377541 BFGS: 4 14:55:24 -311.201470 0.338851 BFGS: 5 14:55:25 -311.214596 0.281203 BFGS: 6 14:55:25 -311.227367 0.272361 BFGS: 7 14:55:26 -311.239828 0.254847 BFGS: 8 14:55:26 -311.250613 0.179187 BFGS: 9 14:55:27 -311.258136 0.080541 BFGS: 10 14:55:27 -311.261042 0.064408 BFGS: 11 14:55:28 -311.262696 0.067320 BFGS: 12 14:55:29 -311.264709 0.058373 BFGS: 13 14:55:29 -311.265220 0.027625 BFGS: 14 14:55:30 -311.265299 0.009576 BFGS: 15 14:55:30 -311.265308 0.009153 BFGS: 16 14:55:31 -311.265312 0.008749 BFGS: 17 14:55:31 -311.265328 0.006953 BFGS: 18 14:55:32 -311.265347 0.006804 BFGS: 19 14:55:32 -311.265372 0.004841 BFGS: 20 14:55:32 -311.265384 0.002372 BFGS: 21 14:55:33 -311.265387 0.000715 BFGS: 22 14:55:33 -311.265387 0.000456 BFGS: 23 14:55:34 -311.265387 0.000058 BFGS: 24 14:55:34 -311.265387 0.000014 BFGS: 25 14:55:34 -311.265387 0.000001 BFGS: 26 14:55:35 -311.265387 0.000000 BFGS: 27 14:55:35 -311.265387 0.000000 Minimization converged after 27 steps. Maximum force component: 2.8044614361546816e-09 eV/Angstrom Maximum stress component: 3.301503511281469e-10 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 = [[4.85169235e-31 9.50734651e-31 5.17856743e-01] [0.00000000e+00 1.01663372e-16 4.82143257e-01] [6.66666667e-01 3.33333333e-01 8.51190077e-01] [6.66666667e-01 3.33333333e-01 8.15476590e-01] [3.33333333e-01 6.66666667e-01 1.84523410e-01] [3.33333333e-01 6.66666667e-01 1.48809923e-01] [6.30790379e-31 1.22237312e-30 6.72618902e-01] [0.00000000e+00 4.75367325e-31 3.27381098e-01] [6.66666667e-01 3.33333333e-01 5.95223583e-03] [6.66666667e-01 3.33333333e-01 6.60714431e-01] [3.33333333e-01 6.66666667e-01 3.39285569e-01] [3.33333333e-01 6.66666667e-01 9.94047764e-01] [6.43625010e-31 1.26764620e-30 7.08332456e-01] [0.00000000e+00 4.98003865e-31 2.91667544e-01] [6.66666667e-01 3.33333333e-01 4.16657897e-02] [6.66666667e-01 3.33333333e-01 6.25000877e-01] [3.33333333e-01 6.66666667e-01 3.74999123e-01] [3.33333333e-01 6.66666667e-01 9.58334210e-01] [5.34178780e-31 9.50734651e-31 7.67858613e-01] [0.00000000e+00 4.18775977e-31 2.32141387e-01] [6.66666667e-01 3.33333333e-01 1.01191946e-01] [6.66666667e-01 3.33333333e-01 5.65474721e-01] [3.33333333e-01 6.66666667e-01 4.34525279e-01] [3.33333333e-01 6.66666667e-01 8.98808054e-01] [6.85865367e-31 1.31291928e-30 8.03572140e-01] [0.00000000e+00 3.28229820e-31 1.96427860e-01] [6.66666667e-01 3.33333333e-01 1.36905473e-01] [6.66666667e-01 3.33333333e-01 5.29761193e-01] [3.33333333e-01 6.66666667e-01 4.70238807e-01] [3.33333333e-01 6.66666667e-01 8.63094527e-01] [6.47361476e-31 1.17710004e-30 9.10713523e-01] [0.00000000e+00 1.13182697e-31 8.92864766e-02] [6.66666667e-01 3.33333333e-01 2.44046857e-01] [6.66666667e-01 3.33333333e-01 4.22619810e-01] [3.33333333e-01 6.66666667e-01 5.77380190e-01] [3.33333333e-01 6.66666667e-01 7.55953143e-01] [6.68590525e-31 1.49401159e-30 9.46428742e-01] [0.00000000e+00 1.04693994e-31 5.35712578e-02] [6.66666667e-01 3.33333333e-01 2.79762076e-01] [6.66666667e-01 3.33333333e-01 3.86904591e-01] [3.33333333e-01 6.66666667e-01 6.13095409e-01] [3.33333333e-01 6.66666667e-01 7.20237924e-01]] cellpar = Cell([[2.515010409532617, 8.134551854228337e-20, 1.4407594957800587e-17], [-1.2575052047663084, 2.1780629054375518, 3.8085812549350814e-17], [2.4752359851620724e-16, 8.981109086887133e-16, 43.12400126303127]]) forces = [[ 1.60968570e-26 5.84065849e-26 2.80446144e-09] [-1.60966090e-26 -5.84064417e-26 -2.80446144e-09] [ 1.60970774e-26 5.84063940e-26 2.80446144e-09] [-1.60968570e-26 -5.84063940e-26 -2.80446144e-09] [ 1.60971876e-26 5.84063940e-26 2.80446144e-09] [-1.60974632e-26 -5.84062985e-26 -2.80446144e-09] [-1.07983625e-27 -3.91448040e-27 -1.87977366e-10] [ 1.07994647e-27 3.91409858e-27 1.87977366e-10] [-1.07972603e-27 -3.91428949e-27 -1.87977366e-10] [ 1.07900959e-27 3.91438495e-27 1.87977366e-10] [-1.07917492e-27 -3.91505313e-27 -1.87977366e-10] [ 1.07983625e-27 3.91448040e-27 1.87977366e-10] [ 8.98349042e-27 3.25947358e-26 1.56507886e-09] [-8.98326998e-27 -3.25947119e-26 -1.56507886e-09] [ 8.98347664e-27 3.25947119e-26 1.56507886e-09] [-8.98364197e-27 -3.25944256e-26 -1.56507886e-09] [ 8.98342153e-27 3.25946165e-26 1.56507886e-09] [-8.98369364e-27 -3.25944256e-26 -1.56507886e-09] [-1.34926146e-27 -4.89569228e-27 -2.35075531e-10] [ 1.34926146e-27 4.89588319e-27 2.35075531e-10] [-1.34928902e-27 -4.89574001e-27 -2.35075531e-10] [ 1.34931657e-27 4.89569228e-27 2.35075531e-10] [-1.34928902e-27 -4.89574001e-27 -2.35075531e-10] [ 1.34939924e-27 4.89574001e-27 2.35075531e-10] [ 6.87994737e-28 2.49651879e-27 1.19882869e-10] [-6.88215181e-28 -2.49690061e-27 -1.19882869e-10] [ 6.88049848e-28 2.49642334e-27 1.19882869e-10] [-6.87774294e-28 -2.49690061e-27 -1.19882869e-10] [ 6.87774294e-28 2.49680516e-27 1.19882869e-10] [-6.87471183e-28 -2.49694834e-27 -1.19882869e-10] [ 6.02861567e-27 2.18785197e-26 1.05050817e-09] [-6.02927700e-27 -2.18781378e-26 -1.05050817e-09] [ 6.02869833e-27 2.18786151e-26 1.05050817e-09] [-6.02927700e-27 -2.18781378e-26 -1.05050817e-09] [ 6.02880855e-27 2.18781856e-26 1.05050817e-09] [-6.02916677e-27 -2.18781378e-26 -1.05050817e-09] [ 1.54768106e-26 5.61577179e-26 2.69647906e-09] [-1.54767279e-26 -5.61577179e-26 -2.69647906e-09] [ 1.54768933e-26 5.61577179e-26 2.69647906e-09] [-1.54766177e-26 -5.61579088e-26 -2.69647906e-09] [ 1.54767279e-26 5.61577179e-26 2.69647906e-09] [-1.54767831e-26 -5.61578610e-26 -2.69647906e-09]] stress = [-7.77215220e-11 -7.77215220e-11 -3.30150351e-10 2.21361616e-25 -3.66378055e-25 1.87137967e-25] energy per atom = -7.411080646610462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0