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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_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 15:56:14 -308.459124 3.299038 BFGS: 1 15:56:14 -308.335251 2.490814 BFGS: 2 15:56:15 -308.918397 1.012296 BFGS: 3 15:56:15 -308.965688 0.614163 BFGS: 4 15:56:16 -308.987798 0.310579 BFGS: 5 15:56:17 -308.990102 0.296770 BFGS: 6 15:56:19 -309.001152 0.226156 BFGS: 7 15:56:20 -309.008579 0.233525 BFGS: 8 15:56:21 -309.019334 0.207937 BFGS: 9 15:56:22 -309.029261 0.142835 BFGS: 10 15:56:24 -309.037275 0.077002 BFGS: 11 15:56:25 -309.041017 0.043117 BFGS: 12 15:56:26 -309.041580 0.036824 BFGS: 13 15:56:27 -309.042070 0.030224 BFGS: 14 15:56:28 -309.042286 0.026005 BFGS: 15 15:56:29 -309.042474 0.009865 BFGS: 16 15:56:30 -309.042505 0.004614 BFGS: 17 15:56:30 -309.042508 0.003908 BFGS: 18 15:56:32 -309.042509 0.003695 BFGS: 19 15:56:32 -309.042512 0.003167 BFGS: 20 15:56:33 -309.042516 0.002977 BFGS: 21 15:56:34 -309.042522 0.003306 BFGS: 22 15:56:35 -309.042525 0.001902 BFGS: 23 15:56:35 -309.042526 0.000462 BFGS: 24 15:56:36 -309.042526 0.000039 BFGS: 25 15:56:38 -309.042526 0.000009 BFGS: 26 15:56:39 -309.042526 0.000002 BFGS: 27 15:56:39 -309.042526 0.000000 BFGS: 28 15:56:40 -309.042526 0.000000 BFGS: 29 15:56:41 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.386221460113879e-09 eV/Angstrom Maximum stress component: 3.145469047096194e-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 = [[3.52998065e-31 6.96192546e-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] [4.53187315e-31 9.11276422e-31 6.72818195e-01] [0.00000000e+00 4.44318007e-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] [5.01853303e-31 9.79197646e-31 7.07688274e-01] [0.00000000e+00 4.07527344e-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] [5.49585015e-31 1.06975928e-30 7.68544610e-01] [0.00000000e+00 3.08475559e-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] [5.37885656e-31 1.04145877e-30 8.03516264e-01] [0.00000000e+00 2.83005100e-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] [5.97695882e-31 1.16598101e-30 9.10942847e-01] [0.00000000e+00 1.18862142e-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] [6.16016841e-31 1.25654264e-30 9.46125906e-01] [0.00000000e+00 5.44784817e-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([[2.5145806571126585, 9.584726404593798e-19, -2.318584270673624e-18], [-1.2572903285563293, 2.177690728924527, -6.092445526758715e-18], [-3.9904738653169995e-17, -1.440733106810293e-16, 43.20483640985623]]) forces = [[ 3.95823343e-27 1.42900380e-26 -4.28533831e-09] [-3.95806812e-27 -1.42902289e-26 4.28533831e-09] [ 3.95806124e-27 1.42902289e-26 -4.28533831e-09] [-3.95798547e-27 -1.42903243e-26 4.28533831e-09] [ 3.95809568e-27 1.42902289e-26 -4.28533831e-09] [-3.95806812e-27 -1.42902289e-26 4.28533831e-09] [ 2.91929220e-27 1.05406952e-26 -3.16092471e-09] [-2.91946440e-27 -1.05404924e-26 3.16092471e-09] [ 2.91965036e-27 1.05405043e-26 -3.16092471e-09] [-2.91962281e-27 -1.05405043e-26 3.16092471e-09] [ 2.91926465e-27 1.05405997e-26 -3.16092471e-09] [-2.91959526e-27 -1.05404089e-26 3.16092471e-09] [-2.62352691e-27 -9.47278540e-27 2.84071472e-09] [ 2.62327895e-27 9.47307171e-27 -2.84071472e-09] [-2.62362334e-27 -9.47280926e-27 2.84071472e-09] [ 2.62340293e-27 9.47300013e-27 -2.84071472e-09] [-2.62341671e-27 -9.47285698e-27 2.84071472e-09] [ 2.62362334e-27 9.47290470e-27 -2.84071472e-09] [-3.04646911e-27 -1.09985131e-26 3.29826566e-09] [ 3.04640443e-27 1.09985609e-26 -3.29826566e-09] [-3.04603249e-27 -1.09985847e-26 3.29826566e-09] [ 3.04628045e-27 1.09988710e-26 -3.29826566e-09] [-3.04606004e-27 -1.09986802e-26 3.29826566e-09] [ 3.04633555e-27 1.09987756e-26 -3.29826566e-09] [ 4.05136954e-27 1.46263294e-26 -4.38622146e-09] [-4.05157617e-27 -1.46264487e-26 4.38622146e-09] [ 4.05146597e-27 1.46262578e-26 -4.38622146e-09] [-4.05157617e-27 -1.46263533e-26 4.38622146e-09] [ 4.05157617e-27 1.46262578e-26 -4.38622146e-09] [-4.05145908e-27 -1.46264487e-26 4.38622146e-09] [ 6.75999767e-29 2.43667180e-28 -7.30711371e-11] [-6.74346721e-29 -2.43667180e-28 7.30711371e-11] [ 6.75517628e-29 2.43738759e-28 -7.30711371e-11] [-6.75035490e-29 -2.43643320e-28 7.30711371e-11] [ 6.75999767e-29 2.43667180e-28 -7.30711371e-11] [-6.74966613e-29 -2.43679110e-28 7.30711371e-11] [-3.72108995e-27 -1.34349573e-26 4.02889268e-09] [ 3.72121048e-27 1.34349752e-26 -4.02889268e-09] [-3.72116227e-27 -1.34349156e-26 4.02889268e-09] [ 3.72108306e-27 1.34350229e-26 -4.02889268e-09] [-3.72110028e-27 -1.34349275e-26 4.02889268e-09] [ 3.72121392e-27 1.34349573e-26 -4.02889268e-09]] stress = [ 2.27773370e-11 2.27773370e-11 -3.14546905e-10 -3.37440373e-26 5.64947253e-26 -4.55135243e-27] energy per atom = -7.358155382666778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0