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_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== 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 15:48:32 -308.459124 3.2990 BFGS: 1 15:48:32 -308.335251 2.4908 BFGS: 2 15:48:32 -308.918397 1.0123 BFGS: 3 15:48:32 -308.965688 0.6142 BFGS: 4 15:48:32 -308.987798 0.3106 BFGS: 5 15:48:32 -308.990102 0.2968 BFGS: 6 15:48:33 -309.001152 0.2262 BFGS: 7 15:48:33 -309.008579 0.2335 BFGS: 8 15:48:33 -309.019334 0.2079 BFGS: 9 15:48:33 -309.029261 0.1428 BFGS: 10 15:48:33 -309.037275 0.0770 BFGS: 11 15:48:33 -309.041017 0.0431 BFGS: 12 15:48:33 -309.041580 0.0368 BFGS: 13 15:48:33 -309.042070 0.0302 BFGS: 14 15:48:34 -309.042286 0.0260 BFGS: 15 15:48:34 -309.042474 0.0099 BFGS: 16 15:48:34 -309.042505 0.0046 BFGS: 17 15:48:34 -309.042508 0.0039 BFGS: 18 15:48:34 -309.042509 0.0037 BFGS: 19 15:48:35 -309.042512 0.0032 BFGS: 20 15:48:35 -309.042516 0.0030 BFGS: 21 15:48:35 -309.042522 0.0033 BFGS: 22 15:48:35 -309.042525 0.0019 BFGS: 23 15:48:35 -309.042526 0.0005 BFGS: 24 15:48:35 -309.042526 0.0000 BFGS: 25 15:48:35 -309.042526 0.0000 BFGS: 26 15:48:35 -309.042526 0.0000 BFGS: 27 15:48:35 -309.042526 0.0000 BFGS: 28 15:48:36 -309.042526 0.0000 BFGS: 29 15:48:36 -309.042526 0.0000 Minimization converged after 29 steps. Maximum force component: 4.386236004035503e-09 eV/Angstrom Maximum stress component: 3.1454363219866036e-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 = [[3.29335397e-31 6.90532444e-31 5.17669286e-01] [0.00000000e+00 1.01663372e-16 4.82330714e-01] [6.66666667e-01 3.33333333e-01 8.51002619e-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 1.48997381e-01] [4.36119026e-31 8.94296116e-31 6.72818195e-01] [0.00000000e+00 4.35827854e-31 3.27181805e-01] [6.66666667e-01 3.33333333e-01 6.15152795e-03] [6.66666667e-01 3.33333333e-01 6.60515139e-01] [3.33333333e-01 6.66666667e-01 3.39484861e-01] [3.33333333e-01 6.66666667e-01 9.93848472e-01] [4.84872997e-31 9.45237034e-31 7.07688274e-01] [0.00000000e+00 4.04697293e-31 2.92311726e-01] [6.66666667e-01 3.33333333e-01 4.10216071e-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] [5.25252021e-31 1.03579867e-30 7.68544610e-01] [0.00000000e+00 3.39606120e-31 2.31455390e-01] [6.66666667e-01 3.33333333e-01 1.01877943e-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 8.98122057e-01] [5.69219406e-31 1.14334060e-30 8.03516264e-01] [0.00000000e+00 2.71684896e-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] [5.90925537e-31 1.21126183e-30 9.10942847e-01] [0.00000000e+00 1.21692193e-31 8.90571529e-02] [6.66666667e-01 3.33333333e-01 2.44276180e-01] [6.66666667e-01 3.33333333e-01 4.22390486e-01] [3.33333333e-01 6.66666667e-01 5.77609514e-01] [3.33333333e-01 6.66666667e-01 7.55723820e-01] [5.77736781e-31 1.23390224e-30 9.46125906e-01] [0.00000000e+00 6.15536092e-32 5.38740937e-02] [6.66666667e-01 3.33333333e-01 2.79459240e-01] [6.66666667e-01 3.33333333e-01 3.87207427e-01] [3.33333333e-01 6.66666667e-01 6.12792573e-01] [3.33333333e-01 6.66666667e-01 7.20540760e-01]] cellpar = Cell([[2.5145806571126337, -1.4612333044364306e-18, -2.318586131074207e-18], [-1.2572903285563168, 2.1776907289245044, -6.0924497946046315e-18], [-3.9904770652261335e-17, -1.4407341390475177e-16, 43.20483640985627]]) forces = [[ 3.95850462e-27 1.42901247e-26 -4.28538986e-09] [-3.95900054e-27 -1.42895521e-26 4.28538986e-09] [ 3.95855284e-27 1.42900770e-26 -4.28538986e-09] [-3.95885589e-27 -1.42898384e-26 4.28538986e-09] [ 3.95844952e-27 1.42904110e-26 -4.28538986e-09] [-3.95866993e-27 -1.42898384e-26 4.28538986e-09] [ 2.91897689e-27 1.05397239e-26 -3.16058824e-09] [-2.91895622e-27 -1.05396761e-26 3.16058824e-09] [ 2.91887357e-27 1.05398670e-26 -3.16058824e-09] [-2.91903887e-27 -1.05396284e-26 3.16058824e-09] [ 2.91888046e-27 1.05398193e-26 -3.16058824e-09] [-2.91898377e-27 -1.05396284e-26 3.16058824e-09] [-2.62435049e-27 -9.47365139e-27 2.84102246e-09] [ 2.62479131e-27 9.47346051e-27 -2.84102246e-09] [-2.62478442e-27 -9.47346051e-27 2.84102246e-09] [ 2.62435049e-27 9.47365139e-27 -2.84102246e-09] [-2.62434361e-27 -9.47366332e-27 2.84102246e-09] [ 2.62479819e-27 9.47347244e-27 -2.84102246e-09] [-3.04578883e-27 -1.09982888e-26 3.29808869e-09] [ 3.04545822e-27 1.09983842e-26 -3.29808869e-09] [-3.04639495e-27 -1.09978116e-26 3.29808869e-09] [ 3.04570618e-27 1.09981933e-26 -3.29808869e-09] [-3.04606434e-27 -1.09978116e-26 3.29808869e-09] [ 3.04584393e-27 1.09981933e-26 -3.29808869e-09] [ 4.05115893e-27 1.46265673e-26 -4.38623600e-09] [-4.05137245e-27 -1.46267940e-26 4.38623600e-09] [ 4.05098673e-27 1.46264122e-26 -4.38623600e-09] [-4.05054592e-27 -1.46269849e-26 4.38623600e-09] [ 4.05109694e-27 1.46266031e-26 -4.38623600e-09] [-4.05112449e-27 -1.46268894e-26 4.38623600e-09] [ 6.82500452e-29 2.43795680e-28 -7.32044240e-11] [-6.77162493e-29 -2.44207259e-28 7.32044240e-11] [ 6.80537460e-29 2.43920943e-28 -7.32044240e-11] [-6.73925279e-29 -2.44302698e-28 7.32044240e-11] [ 6.80537460e-29 2.43730066e-28 -7.32044240e-11] [-6.73649772e-29 -2.44350417e-28 7.32044240e-11] [-3.72130277e-27 -1.34355062e-26 4.02904902e-09] [ 3.72141297e-27 1.34353153e-26 -4.02904902e-09] [-3.72108236e-27 -1.34355062e-26 4.02904902e-09] [ 3.72130277e-27 1.34355062e-26 -4.02904902e-09] [-3.72102726e-27 -1.34356016e-26 4.02904902e-09] [ 3.72130277e-27 1.34353153e-26 -4.02904902e-09]] stress = [ 2.27737150e-11 2.27737150e-11 -3.14543632e-10 -3.37437231e-26 5.64941822e-26 -6.84010635e-27] energy per atom = -7.358155382666777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0