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 10:54:25 -311.143561 0.399287 BFGS: 1 10:54:27 -311.172194 0.398742 BFGS: 2 10:54:28 -311.185883 0.386348 BFGS: 3 10:54:30 -311.190103 0.377541 BFGS: 4 10:54:32 -311.201470 0.338851 BFGS: 5 10:54:34 -311.214596 0.281203 BFGS: 6 10:54:36 -311.227367 0.272361 BFGS: 7 10:54:37 -311.239828 0.254847 BFGS: 8 10:54:39 -311.250613 0.179187 BFGS: 9 10:54:41 -311.258136 0.080541 BFGS: 10 10:54:43 -311.261042 0.064408 BFGS: 11 10:54:45 -311.262696 0.067320 BFGS: 12 10:54:48 -311.264709 0.058373 BFGS: 13 10:54:50 -311.265220 0.027625 BFGS: 14 10:54:52 -311.265299 0.009576 BFGS: 15 10:54:54 -311.265308 0.009153 BFGS: 16 10:54:56 -311.265312 0.008749 BFGS: 17 10:54:57 -311.265328 0.006953 BFGS: 18 10:54:59 -311.265347 0.006804 BFGS: 19 10:55:01 -311.265372 0.004841 BFGS: 20 10:55:03 -311.265384 0.002372 BFGS: 21 10:55:04 -311.265387 0.000715 BFGS: 22 10:55:06 -311.265387 0.000456 BFGS: 23 10:55:08 -311.265387 0.000058 BFGS: 24 10:55:10 -311.265387 0.000014 BFGS: 25 10:55:11 -311.265387 0.000001 BFGS: 26 10:55:13 -311.265387 0.000000 BFGS: 27 10:55:15 -311.265387 0.000000 Minimization converged after 27 steps. Maximum force component: 2.80450815290841e-09 eV/Angstrom Maximum stress component: 3.301472120411256e-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 = [[3.13878829e-31 5.88550022e-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] [4.69301883e-31 8.60188494e-31 6.72618902e-01] [0.00000000e+00 3.84821168e-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] [3.19944272e-31 6.79096179e-31 7.08332456e-01] [0.00000000e+00 4.07457708e-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] [6.14923028e-31 1.13182697e-30 7.67858613e-01] [0.00000000e+00 3.05593281e-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] [6.24724937e-31 1.13182697e-30 8.03572140e-01] [0.00000000e+00 2.15047123e-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] [4.98003865e-31 9.96007730e-31 9.10713523e-01] [0.00000000e+00 1.47137506e-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] [6.27757658e-31 1.17710004e-30 9.46428742e-01] [0.00000000e+00 7.92278876e-32 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([[2.5150104095326173, -1.0888164888986933e-18, 1.440758965112195e-17], [-1.2575052047663087, 2.178062905437549, 3.80857985213596e-17], [2.475235073470554e-16, 8.981105778913154e-16, 43.12400126303127]]) forces = [[ 1.60974498e-26 5.84071545e-26 2.80450815e-09] [-1.60981112e-26 -5.84071545e-26 -2.80450815e-09] [ 1.60973947e-26 5.84067727e-26 2.80450815e-09] [-1.60982214e-26 -5.84065818e-26 -2.80450815e-09] [ 1.60980285e-26 5.84069636e-26 2.80450815e-09] [-1.60980010e-26 -5.84069636e-26 -2.80450815e-09] [-1.07981532e-27 -3.91661311e-27 -1.88089008e-10] [ 1.08009088e-27 3.91718584e-27 1.88089008e-10] [-1.07992554e-27 -3.91680402e-27 -1.88089008e-10] [ 1.07992554e-27 3.91737675e-27 1.88089008e-10] [-1.08003576e-27 -3.91680402e-27 -1.88089008e-10] [ 1.08036643e-27 3.91661311e-27 1.88089008e-10] [ 8.98290867e-27 3.25936419e-26 1.56501889e-09] [-8.98235756e-27 -3.25935464e-26 -1.56501889e-09] [ 8.98290867e-27 3.25934510e-26 1.56501889e-09] [-8.98235756e-27 -3.25936419e-26 -1.56501889e-09] [ 8.98249534e-27 3.25935941e-26 1.56501889e-09] [-8.98242645e-27 -3.25934987e-26 -1.56501889e-09] [-1.34851347e-27 -4.89252612e-27 -2.34921298e-10] [ 1.34855481e-27 4.89257384e-27 2.34921298e-10] [-1.34836192e-27 -4.89233521e-27 -2.34921298e-10] [ 1.34851347e-27 4.89252612e-27 2.34921298e-10] [-1.34870636e-27 -4.89238293e-27 -2.34921298e-10] [ 1.34835072e-27 4.89243066e-27 2.34921298e-10] [ 6.89247135e-28 2.49804541e-27 1.19937882e-10] [-6.88530693e-28 -2.49728177e-27 -1.19937882e-10] [ 6.88751137e-28 2.49804541e-27 1.19937882e-10] [-6.88751137e-28 -2.49728177e-27 -1.19937882e-10] [ 6.88806248e-28 2.49823632e-27 1.19937882e-10] [-6.88062250e-28 -2.49752041e-27 -1.19937882e-10] [ 6.03137350e-27 2.18839883e-26 1.05078260e-09] [-6.03142861e-27 -2.18839883e-26 -1.05078260e-09] [ 6.03134595e-27 2.18841315e-26 1.05078260e-09] [-6.03140106e-27 -2.18840360e-26 -1.05078260e-09] [ 6.03134595e-27 2.18841315e-26 1.05078260e-09] [-6.03134595e-27 -2.18841315e-26 -1.05078260e-09] [ 1.54765747e-26 5.61524101e-26 2.69626072e-09] [-1.54767917e-26 -5.61527681e-26 -2.69626072e-09] [ 1.54765437e-26 5.61524340e-26 2.69626072e-09] [-1.54762819e-26 -5.61528874e-26 -2.69626072e-09] [ 1.54762957e-26 5.61528635e-26 2.69626072e-09] [-1.54762957e-26 -5.61528635e-26 -2.69626072e-09]] stress = [-7.77256251e-11 -7.77256251e-11 -3.30147212e-10 2.21359531e-25 -3.66374409e-25 1.11963005e-26] energy per atom = -7.411080646610463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0