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_001 ==== 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 15:56:44 -308.459124 3.299038 BFGS: 1 15:56:45 -308.336593 2.487173 BFGS: 2 15:56:45 -308.918402 1.010392 BFGS: 3 15:56:45 -308.966025 0.608116 BFGS: 4 15:56:45 -308.987772 0.310529 BFGS: 5 15:56:45 -308.990088 0.296801 BFGS: 6 15:56:45 -309.001094 0.227055 BFGS: 7 15:56:45 -309.008422 0.229929 BFGS: 8 15:56:46 -309.019202 0.205001 BFGS: 9 15:56:46 -309.029153 0.141325 BFGS: 10 15:56:46 -309.037201 0.077453 BFGS: 11 15:56:46 -309.041009 0.042793 BFGS: 12 15:56:46 -309.041574 0.036457 BFGS: 13 15:56:46 -309.042068 0.030259 BFGS: 14 15:56:47 -309.042285 0.025926 BFGS: 15 15:56:47 -309.042474 0.009709 BFGS: 16 15:56:47 -309.042505 0.004601 BFGS: 17 15:56:47 -309.042508 0.003904 BFGS: 18 15:56:47 -309.042509 0.003694 BFGS: 19 15:56:47 -309.042512 0.003176 BFGS: 20 15:56:47 -309.042516 0.002965 BFGS: 21 15:56:48 -309.042522 0.003293 BFGS: 22 15:56:48 -309.042525 0.001919 BFGS: 23 15:56:48 -309.042526 0.000466 BFGS: 24 15:56:48 -309.042526 0.000039 BFGS: 25 15:56:48 -309.042526 0.000008 BFGS: 26 15:56:48 -309.042526 0.000002 BFGS: 27 15:56:48 -309.042526 0.000000 BFGS: 28 15:56:48 -309.042526 0.000000 BFGS: 29 15:56:48 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.404939006145507e-09 eV/Angstrom Maximum stress component: 3.0993270528210766e-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 = [[3.65164566e-31 7.13172858e-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 4.49978113e-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] [4.74514296e-31 9.73537553e-31 7.07688274e-01] [0.00000000e+00 3.96207144e-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] [5.29219542e-31 1.05843908e-30 7.68544611e-01] [0.00000000e+00 3.25455868e-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] [5.39402281e-31 1.06409919e-30 8.03516264e-01] [0.00000000e+00 2.71684898e-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] [5.94310715e-31 1.18862143e-30 9.10942846e-01] [0.00000000e+00 1.21692194e-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] [6.32997153e-31 1.29050327e-30 9.46125907e-01] [0.00000000e+00 7.57038649e-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([[2.5145806330089844, 6.228927595940887e-19, -2.288546008281813e-18], [-1.2572903165044922, 2.177690708050133, -6.047180038406335e-18], [-3.938886011416272e-17, -1.428783017301944e-16, 43.204836044459384]]) forces = [[ 3.94911292e-27 1.43249270e-26 -4.33170129e-09] [-3.94883741e-27 -1.43248316e-26 4.33170129e-09] [ 3.94922313e-27 1.43249270e-26 -4.33170129e-09] [-3.94903027e-27 -1.43246885e-26 4.33170129e-09] [ 3.94919557e-27 1.43248793e-26 -4.33170129e-09] [-3.94892179e-27 -1.43247839e-26 4.33170129e-09] [ 2.93677519e-27 1.06509529e-26 -3.22077498e-09] [-2.93674764e-27 -1.06507143e-26 3.22077498e-09] [ 2.93692672e-27 1.06505950e-26 -3.22077498e-09] [-2.93677519e-27 -1.06509529e-26 3.22077498e-09] [ 2.93702315e-27 1.06508098e-26 -3.22077498e-09] [-2.93691295e-27 -1.06506189e-26 3.22077498e-09] [-2.64247202e-27 -9.58455097e-27 2.89829226e-09] [ 2.64225162e-27 9.58455097e-27 -2.89829226e-09] [-2.64230672e-27 -9.58464641e-27 2.89829226e-09] [ 2.64223784e-27 9.58455097e-27 -2.89829226e-09] [-2.64230672e-27 -9.58464641e-27 2.89829226e-09] [ 2.64222407e-27 9.58464641e-27 -2.89829226e-09] [-3.00709060e-27 -1.09097364e-26 3.29886955e-09] [ 3.00717325e-27 1.09096410e-26 -3.29886955e-09] [-3.00706305e-27 -1.09097364e-26 3.29886955e-09] [ 3.00709060e-27 1.09095455e-26 -3.29886955e-09] [-3.00674794e-27 -1.09100227e-26 3.29886955e-09] [ 3.00695284e-27 1.09096410e-26 -3.29886955e-09] [ 4.01588207e-27 1.45671240e-26 -4.40493901e-09] [-4.01592339e-27 -1.45670524e-26 4.40493901e-09] [ 4.01588207e-27 1.45671240e-26 -4.40493901e-09] [-4.01593717e-27 -1.45670286e-26 4.40493901e-09] [ 4.01579942e-27 1.45671717e-26 -4.40493901e-09] [-4.01586829e-27 -1.45669809e-26 4.40493901e-09] [ 2.94633038e-29 1.06179492e-28 -3.21363769e-11] [-2.93393254e-29 -1.06203352e-28 3.21363769e-11] [ 2.94202557e-29 1.06104931e-28 -3.21363769e-11] [-2.94770792e-29 -1.06179492e-28 3.21363769e-11] [ 2.95184053e-29 1.06131773e-28 -3.21363769e-11] [-2.93806515e-29 -1.06179492e-28 3.21363769e-11] [-3.71512454e-27 -1.34749040e-26 4.07472856e-09] [ 3.71508816e-27 1.34748324e-26 -4.07472856e-09] [-3.71527757e-27 -1.34747370e-26 4.07472856e-09] [ 3.71491941e-27 1.34749756e-26 -4.07472856e-09] [-3.71527757e-27 -1.34748324e-26 4.07472856e-09] [ 3.71507094e-27 1.34749517e-26 -4.07472856e-09]] stress = [ 2.10755139e-11 2.10755139e-11 -3.09932705e-10 -3.28265399e-26 5.49423410e-26 3.66194104e-27] energy per atom = -7.358155380861273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0