element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 14:52:18 -214.386517 1.980735 BFGS: 1 14:52:18 -214.554248 1.950824 BFGS: 2 14:52:18 -214.843982 1.901456 BFGS: 3 14:52:18 -215.126606 1.870002 BFGS: 4 14:52:18 -215.403000 1.838973 BFGS: 5 14:52:18 -215.673673 1.806182 BFGS: 6 14:52:18 -215.938530 1.771930 BFGS: 7 14:52:18 -216.197568 1.736432 BFGS: 8 14:52:18 -216.450930 1.699824 BFGS: 9 14:52:18 -216.698659 1.662209 BFGS: 10 14:52:18 -216.940736 1.623668 BFGS: 11 14:52:18 -217.177097 1.584264 BFGS: 12 14:52:18 -217.407657 1.544045 BFGS: 13 14:52:18 -217.632315 1.503048 BFGS: 14 14:52:18 -217.850963 1.461300 BFGS: 15 14:52:18 -218.063489 1.418825 BFGS: 16 14:52:18 -218.269783 1.375637 BFGS: 17 14:52:18 -218.469735 1.331747 BFGS: 18 14:52:18 -218.663237 1.287163 BFGS: 19 14:52:18 -218.850180 1.241891 BFGS: 20 14:52:18 -219.030460 1.195931 BFGS: 21 14:52:18 -219.203972 1.149285 BFGS: 22 14:52:18 -219.370614 1.101952 BFGS: 23 14:52:18 -219.530281 1.053929 BFGS: 24 14:52:18 -219.682872 1.005213 BFGS: 25 14:52:18 -219.828283 0.955800 BFGS: 26 14:52:18 -219.966412 0.905686 BFGS: 27 14:52:18 -220.097153 0.854864 BFGS: 28 14:52:18 -220.220403 0.803328 BFGS: 29 14:52:18 -220.336056 0.751074 BFGS: 30 14:52:19 -220.444004 0.698092 BFGS: 31 14:52:19 -220.544141 0.644378 BFGS: 32 14:52:19 -220.636356 0.589922 BFGS: 33 14:52:19 -220.720539 0.534718 BFGS: 34 14:52:19 -220.796578 0.478756 BFGS: 35 14:52:19 -220.864307 0.423578 BFGS: 36 14:52:19 -220.923610 0.370203 BFGS: 37 14:52:19 -220.974390 0.316160 BFGS: 38 14:52:19 -221.016554 0.261449 BFGS: 39 14:52:19 -221.050011 0.206074 BFGS: 40 14:52:19 -221.074676 0.150047 BFGS: 41 14:52:19 -221.090475 0.093398 BFGS: 42 14:52:19 -221.097365 0.036208 BFGS: 43 14:52:19 -221.097709 0.020287 BFGS: 44 14:52:19 -221.097722 0.020060 BFGS: 45 14:52:19 -221.098077 0.014789 BFGS: 46 14:52:19 -221.098119 0.015757 BFGS: 47 14:52:19 -221.098272 0.019412 BFGS: 48 14:52:19 -221.098429 0.025857 BFGS: 49 14:52:20 -221.098721 0.042023 BFGS: 50 14:52:20 -221.099078 0.050259 BFGS: 51 14:52:20 -221.099490 0.043336 BFGS: 52 14:52:20 -221.099790 0.021712 BFGS: 53 14:52:20 -221.099928 0.011009 BFGS: 54 14:52:20 -221.099972 0.010485 BFGS: 55 14:52:20 -221.099990 0.007610 BFGS: 56 14:52:20 -221.099998 0.003123 BFGS: 57 14:52:20 -221.100000 0.000492 BFGS: 58 14:52:20 -221.100000 0.000079 BFGS: 59 14:52:20 -221.100000 0.000030 BFGS: 60 14:52:20 -221.100000 0.000012 BFGS: 61 14:52:20 -221.100000 0.000005 BFGS: 62 14:52:20 -221.100000 0.000002 BFGS: 63 14:52:20 -221.100000 0.000000 BFGS: 64 14:52:20 -221.100000 0.000000 BFGS: 65 14:52:20 -221.100000 0.000000 BFGS: 66 14:52:20 -221.100000 0.000000 Minimization converged after 66 steps. Maximum force component: 5.467756099738118e-09 eV/Angstrom Maximum stress component: 2.556366157578081e-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'] basis = [[1.54971965e-30 3.09943931e-30 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 1.54971965e-30 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 5.42401879e-30 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 6.19887861e-30 8.75000000e-01] [0.00000000e+00 1.93714957e-31 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.3511300512254456, 2.4403227853235625e-18, -7.827690525272179e-18], [-1.1755650256127224, 2.036138351962245, -1.3382121101959045e-15], [-3.053812135023461e-16, -1.928074252960348e-14, 28.79534472137134]]) forces = [[ 1.49355868e-26 9.42982709e-25 -1.40832295e-09] [-1.49355997e-26 -9.42982754e-25 1.40832295e-09] [ 1.49355868e-26 9.42982709e-25 -1.40832295e-09] [-1.49356899e-26 -9.42982709e-25 1.40832295e-09] [ 1.49355353e-26 9.42982620e-25 -1.40832295e-09] [-1.49356899e-26 -9.42982709e-25 1.40832295e-09] [-4.90060770e-26 -3.09409502e-24 4.62095976e-09] [ 4.90061666e-26 3.09409529e-24 -4.62095976e-09] [-4.90061800e-26 -3.09409502e-24 4.62095976e-09] [ 4.90065922e-26 3.09409520e-24 -4.62095976e-09] [-4.90060255e-26 -3.09409511e-24 4.62095976e-09] [ 4.90062831e-26 3.09409520e-24 -4.62095976e-09] [ 5.79867261e-26 3.66109175e-24 -5.46775610e-09] [-5.79865973e-26 -3.66109170e-24 5.46775610e-09] [ 5.79868613e-26 3.66109170e-24 -5.46775610e-09] [-5.79866746e-26 -3.66109175e-24 5.46775610e-09] [ 5.79866488e-26 3.66109179e-24 -5.46775610e-09] [-5.79865844e-26 -3.66109188e-24 5.46775610e-09] [-3.77122746e-27 -2.38105958e-25 3.55605628e-10] [ 3.77112442e-27 2.38105868e-25 -3.55605628e-10] [-3.77122746e-27 -2.38105958e-25 3.55605628e-10] [ 3.77125966e-27 2.38105824e-25 -3.55605628e-10] [-3.77122746e-27 -2.38105958e-25 3.55605628e-10] [ 3.77107290e-27 2.38105868e-25 -3.55605628e-10] [ 1.35867144e-26 8.57816281e-25 -1.28112872e-09] [-1.35862765e-26 -8.57816504e-25 1.28112872e-09] [ 1.35861992e-26 8.57816370e-25 -1.28112872e-09] [-1.35863924e-26 -8.57816370e-25 1.28112872e-09] [ 1.35865341e-26 8.57816415e-25 -1.28112872e-09] [-1.35862508e-26 -8.57816548e-25 1.28112872e-09]] stress = [-8.90959905e-11 -8.90959905e-11 2.55636616e-10 2.08717415e-25 -1.73074782e-25 5.66970265e-26] energy per atom = -7.370000000085409 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0