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_Lee_2006_FeC__MO_856956178669_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 15:49:11 -308.459124 3.2990 BFGS: 1 15:49:11 -308.335250 2.4908 BFGS: 2 15:49:11 -308.918397 1.0123 BFGS: 3 15:49:11 -308.965688 0.6142 BFGS: 4 15:49:11 -308.987797 0.3106 BFGS: 5 15:49:11 -308.990102 0.2968 BFGS: 6 15:49:11 -309.001152 0.2262 BFGS: 7 15:49:11 -309.008579 0.2335 BFGS: 8 15:49:11 -309.019334 0.2079 BFGS: 9 15:49:11 -309.029261 0.1428 BFGS: 10 15:49:11 -309.037275 0.0770 BFGS: 11 15:49:11 -309.041017 0.0431 BFGS: 12 15:49:11 -309.041580 0.0368 BFGS: 13 15:49:11 -309.042070 0.0302 BFGS: 14 15:49:11 -309.042286 0.0260 BFGS: 15 15:49:11 -309.042474 0.0099 BFGS: 16 15:49:11 -309.042505 0.0046 BFGS: 17 15:49:12 -309.042508 0.0039 BFGS: 18 15:49:12 -309.042509 0.0037 BFGS: 19 15:49:12 -309.042512 0.0032 BFGS: 20 15:49:12 -309.042516 0.0030 BFGS: 21 15:49:12 -309.042522 0.0033 BFGS: 22 15:49:12 -309.042525 0.0019 BFGS: 23 15:49:12 -309.042526 0.0005 BFGS: 24 15:49:12 -309.042526 0.0000 BFGS: 25 15:49:12 -309.042526 0.0000 BFGS: 26 15:49:12 -309.042526 0.0000 BFGS: 27 15:49:12 -309.042526 0.0000 BFGS: 28 15:49:12 -309.042526 0.0000 BFGS: 29 15:49:12 -309.042526 0.0000 Minimization converged after 29 steps. Maximum force component: 4.3805842286914745e-09 eV/Angstrom Maximum stress component: 3.145947225828348e-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 = [[3.54223516e-31 6.96192552e-31 5.17669285e-01] [0.00000000e+00 1.01663372e-16 4.82330715e-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] [4.77987451e-31 9.33916838e-31 6.72818195e-01] [0.00000000e+00 4.44318011e-31 3.27181805e-01] [6.66666667e-01 3.33333333e-01 6.15152856e-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] [5.16937839e-31 9.84857756e-31 7.07688274e-01] [0.00000000e+00 3.90547041e-31 2.92311726e-01] [6.66666667e-01 3.33333333e-01 4.10216070e-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] [5.19591924e-31 1.02447847e-30 7.68544611e-01] [0.00000000e+00 3.31115970e-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] [5.37709695e-31 1.07541939e-30 8.03516264e-01] [0.00000000e+00 2.66024796e-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] [6.46185910e-31 1.26786286e-30 9.10942846e-01] [0.00000000e+00 1.22399707e-31 8.90571538e-02] [6.66666667e-01 3.33333333e-01 2.44276180e-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 7.55723820e-01] [6.85048314e-31 1.33578408e-30 9.46125907e-01] [0.00000000e+00 7.21663011e-32 5.38740934e-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([[2.514580634334674, 2.037055353275652e-19, -2.318638725254614e-18], [-1.257290317167337, 2.177690709198214, -6.092573002134058e-18], [-3.990567507829651e-17, -1.4407638200668975e-16, 43.20483592147804]]) forces = [[ 3.95308594e-27 1.42746850e-26 -4.28049984e-09] [-3.95303084e-27 -1.42745896e-26 4.28049984e-09] [ 3.95294819e-27 1.42746373e-26 -4.28049984e-09] [-3.95319614e-27 -1.42744941e-26 4.28049984e-09] [ 3.95303084e-27 1.42747327e-26 -4.28049984e-09] [-3.95294819e-27 -1.42746373e-26 4.28049984e-09] [ 2.91680783e-27 1.05317288e-26 -3.15817565e-09] [-2.91671829e-27 -1.05318481e-26 3.15817565e-09] [ 2.91684916e-27 1.05317526e-26 -3.15817565e-09] [-2.91686293e-27 -1.05318242e-26 3.15817565e-09] [ 2.91696625e-27 1.05316333e-26 -3.15817565e-09] [-2.91695936e-27 -1.05317526e-26 3.15817565e-09] [-2.62220555e-27 -9.46682257e-27 2.83884457e-09] [ 2.62220555e-27 9.46663170e-27 -2.83884457e-09] [-2.62217800e-27 -9.46677485e-27 2.83884457e-09] [ 2.62208157e-27 9.46663170e-27 -2.83884457e-09] [-2.62213667e-27 -9.46689415e-27 2.83884457e-09] [ 2.62221932e-27 9.46660784e-27 -2.83884457e-09] [-3.04324507e-27 -1.09887897e-26 3.29521510e-09] [ 3.04353436e-27 1.09887420e-26 -3.29521510e-09] [-3.04325885e-27 -1.09888374e-26 3.29521510e-09] [ 3.04360323e-27 1.09886704e-26 -3.29521510e-09] [-3.04358257e-27 -1.09887420e-26 3.29521510e-09] [ 3.04357568e-27 1.09886227e-26 -3.29521510e-09] [ 4.04596860e-27 1.46082484e-26 -4.38058423e-09] [-4.04580330e-27 -1.46080813e-26 4.38058423e-09] [ 4.04591350e-27 1.46083438e-26 -4.38058423e-09] [-4.04585840e-27 -1.46080575e-26 4.38058423e-09] [ 4.04596860e-27 1.46082484e-26 -4.38058423e-09] [-4.04585840e-27 -1.46080575e-26 4.38058423e-09] [ 6.90234277e-29 2.49645364e-28 -7.48193544e-11] [-6.91060800e-29 -2.49502206e-28 7.48193544e-11] [ 6.90096523e-29 2.49669224e-28 -7.48193544e-11] [-6.90509785e-29 -2.49502206e-28 7.48193544e-11] [ 6.90854169e-29 2.49466417e-28 -7.48193544e-11] [-6.90303154e-29 -2.49537996e-28 7.48193544e-11] [-3.71790805e-27 -1.34237971e-26 4.02547617e-09] [ 3.71775652e-27 1.34240595e-26 -4.02547617e-09] [-3.71783917e-27 -1.34238209e-26 4.02547617e-09] [ 3.71779784e-27 1.34241788e-26 -4.02547617e-09] [-3.71800447e-27 -1.34238209e-26 4.02547617e-09] [ 3.71778407e-27 1.34242027e-26 -4.02547617e-09]] stress = [ 2.28355491e-11 2.28355491e-11 -3.14594723e-10 -3.37497759e-26 5.65046911e-26 -6.06744971e-26] energy per atom = -7.358155381434751 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0