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 14:55:56 -308.459124 3.299038 BFGS: 1 14:55:56 -308.335250 2.490815 BFGS: 2 14:55:56 -308.918397 1.012296 BFGS: 3 14:55:56 -308.965688 0.614164 BFGS: 4 14:55:56 -308.987797 0.310579 BFGS: 5 14:55:56 -308.990102 0.296770 BFGS: 6 14:55:56 -309.001152 0.226156 BFGS: 7 14:55:56 -309.008579 0.233531 BFGS: 8 14:55:56 -309.019334 0.207943 BFGS: 9 14:55:56 -309.029261 0.142837 BFGS: 10 14:55:56 -309.037275 0.077002 BFGS: 11 14:55:56 -309.041017 0.043119 BFGS: 12 14:55:56 -309.041580 0.036825 BFGS: 13 14:55:56 -309.042070 0.030225 BFGS: 14 14:55:56 -309.042286 0.026007 BFGS: 15 14:55:56 -309.042474 0.009867 BFGS: 16 14:55:56 -309.042505 0.004614 BFGS: 17 14:55:56 -309.042508 0.003908 BFGS: 18 14:55:57 -309.042509 0.003695 BFGS: 19 14:55:57 -309.042512 0.003167 BFGS: 20 14:55:57 -309.042516 0.002978 BFGS: 21 14:55:57 -309.042522 0.003306 BFGS: 22 14:55:57 -309.042525 0.001902 BFGS: 23 14:55:57 -309.042526 0.000463 BFGS: 24 14:55:57 -309.042526 0.000039 BFGS: 25 14:55:57 -309.042526 0.000009 BFGS: 26 14:55:57 -309.042526 0.000002 BFGS: 27 14:55:57 -309.042526 0.000000 BFGS: 28 14:55:57 -309.042526 0.000000 BFGS: 29 14:55:57 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.380692364414074e-09 eV/Angstrom Maximum stress component: 3.1458782213238084e-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 = [[3.71582977e-31 7.35813266e-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] [4.56017370e-31 9.16936532e-31 6.72818195e-01] [0.00000000e+00 4.49978113e-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] [4.60743196e-31 9.50897144e-31 7.07688274e-01] [0.00000000e+00 3.67906633e-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] [5.16206751e-31 1.04711888e-30 7.68544611e-01] [0.00000000e+00 3.02815460e-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] [5.28664420e-31 1.08673959e-30 8.03516264e-01] [0.00000000e+00 2.63194745e-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] [5.86023751e-31 1.21126184e-30 9.10942846e-01] [0.00000000e+00 1.27352296e-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] [6.79388212e-31 1.32446388e-30 9.46125907e-01] [0.00000000e+00 7.42888394e-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, -7.46083266534065e-19, -2.3186392495160764e-18], [-1.257290317167337, 2.177690709198215, -6.092574379713486e-18], [-3.990568410126649e-17, -1.4407641458349815e-16, 43.20483592147805]]) forces = [[ 3.95363313e-27 1.42744884e-26 -4.28055439e-09] [-3.95377088e-27 -1.42744407e-26 4.28055439e-09] [ 3.95372956e-27 1.42745123e-26 -4.28055439e-09] [-3.95368823e-27 -1.42745838e-26 4.28055439e-09] [ 3.95361936e-27 1.42744645e-26 -4.28055439e-09] [-3.95362624e-27 -1.42746554e-26 4.28055439e-09] [ 2.91686287e-27 1.05311436e-26 -3.15801733e-09] [-2.91681379e-27 -1.05311316e-26 3.15801733e-09] [ 2.91685512e-27 1.05311555e-26 -3.15801733e-09] [-2.91682757e-27 -1.05311316e-26 3.15801733e-09] [ 2.91685512e-27 1.05311555e-26 -3.15801733e-09] [-2.91682068e-27 -1.05311197e-26 3.15801733e-09] [-2.62242642e-27 -9.46757634e-27 2.83911289e-09] [ 2.62245398e-27 9.46771950e-27 -2.83911289e-09] [-2.62245398e-27 -9.46752862e-27 2.83911289e-09] [ 2.62238940e-27 9.46771950e-27 -2.83911289e-09] [-2.62238510e-27 -9.46769564e-27 2.83911289e-09] [ 2.62239887e-27 9.46771950e-27 -2.83911289e-09] [-3.04330240e-27 -1.09878608e-26 3.29499306e-09] [ 3.04339883e-27 1.09879801e-26 -3.29499306e-09] [-3.04330240e-27 -1.09878608e-26 3.29499306e-09] [ 3.04352281e-27 1.09877654e-26 -3.29499306e-09] [-3.04357791e-27 -1.09878608e-26 3.29499306e-09] [ 3.04352281e-27 1.09877654e-26 -3.29499306e-09] [ 4.04617960e-27 1.46084214e-26 -4.38069236e-09] [-4.04628980e-27 -1.46084214e-26 4.38069236e-09] [ 4.04626225e-27 1.46083737e-26 -4.38069236e-09] [-4.04628980e-27 -1.46084214e-26 4.38069236e-09] [ 4.04628980e-27 1.46083737e-26 -4.38069236e-09] [-4.04626225e-27 -1.46084691e-26 4.38069236e-09] [ 6.93372027e-29 2.50107811e-28 -7.49651683e-11] [-6.91030213e-29 -2.49940793e-28 7.49651683e-11] [ 6.91856736e-29 2.50179390e-28 -7.49651683e-11] [-6.93509781e-29 -2.49797635e-28 7.49651683e-11] [ 6.94336304e-29 2.50083951e-28 -7.49651683e-11] [-6.91856736e-29 -2.49893074e-28 7.49651683e-11] [-3.71799064e-27 -1.34245069e-26 4.02560943e-09] [ 3.71778401e-27 1.34244831e-26 -4.02560943e-09] [-3.71804574e-27 -1.34245069e-26 4.02560943e-09] [ 3.71788044e-27 1.34245069e-26 -4.02560943e-09] [-3.71796998e-27 -1.34245547e-26 4.02560943e-09] [ 3.71792176e-27 1.34245308e-26 -4.02560943e-09]] stress = [ 2.28345979e-11 2.28345979e-11 -3.14587822e-10 -3.37490448e-26 5.65034641e-26 -6.42913952e-27] energy per atom = -7.358155381434754 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0