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: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_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 16:39:22 -308.459124 3.299038 BFGS: 1 16:39:23 -308.336593 2.487173 BFGS: 2 16:39:23 -308.918402 1.010392 BFGS: 3 16:39:23 -308.966025 0.608116 BFGS: 4 16:39:23 -308.987772 0.310529 BFGS: 5 16:39:23 -308.990088 0.296801 BFGS: 6 16:39:23 -309.001094 0.227055 BFGS: 7 16:39:23 -309.008422 0.229929 BFGS: 8 16:39:23 -309.019202 0.205001 BFGS: 9 16:39:23 -309.029153 0.141325 BFGS: 10 16:39:23 -309.037201 0.077453 BFGS: 11 16:39:23 -309.041009 0.042793 BFGS: 12 16:39:24 -309.041574 0.036457 BFGS: 13 16:39:24 -309.042068 0.030259 BFGS: 14 16:39:24 -309.042285 0.025926 BFGS: 15 16:39:24 -309.042474 0.009709 BFGS: 16 16:39:24 -309.042505 0.004601 BFGS: 17 16:39:24 -309.042508 0.003904 BFGS: 18 16:39:24 -309.042509 0.003694 BFGS: 19 16:39:24 -309.042512 0.003176 BFGS: 20 16:39:24 -309.042516 0.002965 BFGS: 21 16:39:24 -309.042522 0.003293 BFGS: 22 16:39:24 -309.042525 0.001919 BFGS: 23 16:39:24 -309.042526 0.000466 BFGS: 24 16:39:24 -309.042526 0.000039 BFGS: 25 16:39:24 -309.042526 0.000008 BFGS: 26 16:39:24 -309.042526 0.000002 BFGS: 27 16:39:24 -309.042526 0.000000 BFGS: 28 16:39:24 -309.042526 0.000000 BFGS: 29 16:39:24 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.4049185040269874e-09 eV/Angstrom Maximum stress component: 3.099258092310049e-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 = [[3.44799087e-31 7.01852654e-31 5.17669285e-01] [0.00000000e+00 1.01663372e-16 4.82330715e-01] [6.66666667e-01 3.33333333e-01 8.51002618e-01] [6.66666667e-01 3.33333333e-01 8.15664048e-01] [3.33333333e-01 6.66666667e-01 1.84335952e-01] [3.33333333e-01 6.66666667e-01 1.48997382e-01] [4.69876453e-31 9.22596634e-31 6.72818195e-01] [0.00000000e+00 4.78278623e-31 3.27181805e-01] [6.66666667e-01 3.33333333e-01 6.15152851e-03] [6.66666667e-01 3.33333333e-01 6.60515138e-01] [3.33333333e-01 6.66666667e-01 3.39484862e-01] [3.33333333e-01 6.66666667e-01 9.93848471e-01] [4.67743951e-31 1.01881837e-30 7.07688274e-01] [0.00000000e+00 3.59416480e-31 2.92311726e-01] [6.66666667e-01 3.33333333e-01 4.10216069e-02] [6.66666667e-01 3.33333333e-01 6.25645060e-01] [3.33333333e-01 6.66666667e-01 3.74354940e-01] [3.33333333e-01 6.66666667e-01 9.58978393e-01] [4.98495358e-31 1.07541939e-30 7.68544611e-01] [0.00000000e+00 2.97155358e-31 2.31455389e-01] [6.66666667e-01 3.33333333e-01 1.01877944e-01] [6.66666667e-01 3.33333333e-01 5.64788723e-01] [3.33333333e-01 6.66666667e-01 4.35211277e-01] [3.33333333e-01 6.66666667e-01 8.98122056e-01] [5.11684114e-31 1.05277898e-30 8.03516264e-01] [0.00000000e+00 2.68854847e-31 1.96483736e-01] [6.66666667e-01 3.33333333e-01 1.36849597e-01] [6.66666667e-01 3.33333333e-01 5.29817070e-01] [3.33333333e-01 6.66666667e-01 4.70182930e-01] [3.33333333e-01 6.66666667e-01 8.63150403e-01] [6.19402020e-31 1.23390225e-30 9.10942846e-01] [0.00000000e+00 1.27352296e-31 8.90571541e-02] [6.66666667e-01 3.33333333e-01 2.44276179e-01] [6.66666667e-01 3.33333333e-01 4.22390487e-01] [3.33333333e-01 6.66666667e-01 5.77609513e-01] [3.33333333e-01 6.66666667e-01 7.55723821e-01] [6.82597419e-31 1.33578408e-30 9.46125907e-01] [0.00000000e+00 9.62217349e-32 5.38740931e-02] [6.66666667e-01 3.33333333e-01 2.79459240e-01] [6.66666667e-01 3.33333333e-01 3.87207426e-01] [3.33333333e-01 6.66666667e-01 6.12792574e-01] [3.33333333e-01 6.66666667e-01 7.20540760e-01]] cellpar = Cell([[2.5145806330089817, 6.716689937694738e-19, -2.28854525050161e-18], [-1.2572903165044909, 2.177690708050134, -6.04717803607959e-18], [-3.9388847071777225e-17, -1.4287825442066865e-16, 43.20483604445939]]) forces = [[ 3.94876181e-27 1.43246528e-26 -4.33161980e-09] [-3.94889957e-27 -1.43248437e-26 4.33161980e-09] [ 3.94892712e-27 1.43245574e-26 -4.33161980e-09] [-3.94895467e-27 -1.43247960e-26 4.33161980e-09] [ 3.94854141e-27 1.43245574e-26 -4.33161980e-09] [-3.94909242e-27 -1.43247483e-26 4.33161980e-09] [ 2.93619717e-27 1.06504552e-26 -3.22062554e-09] [-2.93643135e-27 -1.06506222e-26 3.22062554e-09] [ 2.93616962e-27 1.06505029e-26 -3.22062554e-09] [-2.93630737e-27 -1.06506461e-26 3.22062554e-09] [ 2.93636248e-27 1.06504552e-26 -3.22062554e-09] [-2.93641758e-27 -1.06505506e-26 3.22062554e-09] [-2.64268008e-27 -9.58530565e-27 2.89852143e-09] [ 2.64265252e-27 9.58535337e-27 -2.89852143e-09] [-2.64268008e-27 -9.58530565e-27 2.89852143e-09] [ 2.64258365e-27 9.58528179e-27 -2.89852143e-09] [-2.64255610e-27 -9.58542495e-27 2.89852143e-09] [ 2.64258365e-27 9.58532951e-27 -2.89852143e-09] [-3.00732677e-27 -1.09091120e-26 3.29879727e-09] [ 3.00738187e-27 1.09091120e-26 -3.29879727e-09] [-3.00738187e-27 -1.09091120e-26 3.29879727e-09] [ 3.00738187e-27 1.09090166e-26 -3.29879727e-09] [-3.00727167e-27 -1.09092075e-26 3.29879727e-09] [ 3.00740942e-27 1.09090166e-26 -3.29879727e-09] [ 4.01547634e-27 1.45671468e-26 -4.40491850e-09] [-4.01566919e-27 -1.45674809e-26 4.40491850e-09] [ 4.01575184e-27 1.45670514e-26 -4.40491850e-09] [-4.01583450e-27 -1.45673854e-26 4.40491850e-09] [ 4.01540746e-27 1.45670275e-26 -4.40491850e-09] [-4.01579317e-27 -1.45673616e-26 4.40491850e-09] [ 2.91897331e-29 1.06577269e-28 -3.21989518e-11] [-2.92310593e-29 -1.06481831e-28 3.21989518e-11] [ 2.93825884e-29 1.06624989e-28 -3.21989518e-11] [-2.92172839e-29 -1.06529550e-28 3.21989518e-11] [ 2.94239146e-29 1.06601129e-28 -3.21989518e-11] [-2.92999362e-29 -1.06577269e-28 3.21989518e-11] [-3.71470574e-27 -1.34759292e-26 4.07488839e-09] [ 3.71474276e-27 1.34755116e-26 -4.07488839e-09] [-3.71468508e-27 -1.34758695e-26 4.07488839e-09] [ 3.71487105e-27 1.34754520e-26 -4.07488839e-09] [-3.71466442e-27 -1.34759530e-26 4.07488839e-09] [ 3.71470574e-27 1.34755474e-26 -4.07488839e-09]] stress = [ 2.10712651e-11 2.10712651e-11 -3.09925809e-10 -3.28258114e-26 5.49410965e-26 8.41184526e-27] energy per atom = -7.358155380861272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0