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: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== 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 15:49:39 -309.493703 0.3989 BFGS: 1 15:49:40 -309.519890 0.2566 BFGS: 2 15:49:40 -309.530279 0.2517 BFGS: 3 15:49:40 -309.532320 0.2461 BFGS: 4 15:49:40 -309.535485 0.2312 BFGS: 5 15:49:40 -309.538273 0.2129 BFGS: 6 15:49:40 -309.545101 0.1679 BFGS: 7 15:49:40 -309.550940 0.1571 BFGS: 8 15:49:40 -309.555497 0.0781 BFGS: 9 15:49:40 -309.557319 0.0536 BFGS: 10 15:49:40 -309.558956 0.0578 BFGS: 11 15:49:41 -309.560455 0.0572 BFGS: 12 15:49:41 -309.561392 0.0368 BFGS: 13 15:49:41 -309.561583 0.0082 BFGS: 14 15:49:41 -309.561596 0.0018 BFGS: 15 15:49:41 -309.561596 0.0008 BFGS: 16 15:49:41 -309.561597 0.0005 BFGS: 17 15:49:41 -309.561597 0.0005 BFGS: 18 15:49:41 -309.561597 0.0006 BFGS: 19 15:49:41 -309.561597 0.0007 BFGS: 20 15:49:41 -309.561597 0.0004 BFGS: 21 15:49:41 -309.561597 0.0001 BFGS: 22 15:49:42 -309.561597 0.0000 BFGS: 23 15:49:42 -309.561597 0.0000 BFGS: 24 15:49:42 -309.561597 0.0000 BFGS: 25 15:49:42 -309.561597 0.0000 Minimization converged after 25 steps. Maximum force component: 1.5286388081274071e-09 eV/Angstrom Maximum stress component: 8.851497492016254e-11 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 = [[3.45861574e-31 7.11278228e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [4.56493994e-31 9.03210449e-31 6.72619048e-01] [0.00000000e+00 4.40315094e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [4.42583980e-31 9.14500579e-31 7.08333333e-01] [0.00000000e+00 4.00799637e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [5.69570799e-31 1.09514267e-30 7.67857143e-01] [0.00000000e+00 3.10478592e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [6.05885576e-31 1.16288345e-30 8.03571429e-01] [0.00000000e+00 2.76608200e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [6.59716345e-31 1.30965515e-30 9.10714286e-01] [0.00000000e+00 1.35481567e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [7.01095391e-31 1.34352554e-30 9.46428571e-01] [0.00000000e+00 8.67928791e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5212787151988763, 7.358005642931255e-20, 3.750957482372555e-18], [-1.2606393575994381, 2.1834914173832183, 9.147045006405711e-18], [6.441988268052107e-17, 2.1855688674768255e-16, 43.230924461070636]]) forces = [[-1.14848581e-27 -3.89622255e-27 -7.70707849e-10] [ 1.14867918e-27 3.89627040e-27 7.70707849e-10] [-1.14867573e-27 -3.89620461e-27 -7.70707849e-10] [ 1.14892780e-27 3.89617471e-27 7.70707849e-10] [-1.14865156e-27 -3.89607901e-27 -7.70707849e-10] [ 1.14862393e-27 3.89617471e-27 7.70707849e-10] [-2.27823621e-27 -7.72789851e-27 -1.52863881e-09] [ 2.27815334e-27 7.72794635e-27 1.52863881e-09] [-2.27831908e-27 -7.72785066e-27 -1.52863881e-09] [ 2.27834671e-27 7.72789851e-27 1.52863881e-09] [-2.27782185e-27 -7.72813774e-27 -1.52863881e-09] [ 2.27825002e-27 7.72794635e-27 1.52863881e-09] [ 2.53189858e-28 8.60311493e-28 1.70133222e-10] [-2.53079361e-28 -8.60502879e-28 -1.70133222e-10] [ 2.53106985e-28 8.60215801e-28 1.70133222e-10] [-2.53106985e-28 -8.60455033e-28 -1.70133222e-10] [ 2.53245106e-28 8.60215801e-28 1.70133222e-10] [-2.53245106e-28 -8.60407186e-28 -1.70133222e-10] [-1.99562024e-27 -6.77071432e-27 -1.33925882e-09] [ 1.99584123e-27 6.77042724e-27 1.33925882e-09] [-1.99556499e-27 -6.77071432e-27 -1.33925882e-09] [ 1.99564787e-27 6.77076216e-27 1.33925882e-09] [-1.99557880e-27 -6.77069039e-27 -1.33925882e-09] [ 1.99570311e-27 6.77076216e-27 1.33925882e-09] [-3.20932562e-28 -1.08910683e-27 -2.15427185e-10] [ 3.21153555e-28 1.08910683e-27 2.15427185e-10] [-3.20932562e-28 -1.08905898e-27 -2.15427185e-10] [ 3.21056871e-28 1.08908290e-27 2.15427185e-10] [-3.20918750e-28 -1.08910683e-27 -2.15427185e-10] [ 3.21056871e-28 1.08915467e-27 2.15427185e-10] [-1.74176590e-27 -5.90936877e-27 -1.16890214e-09] [ 1.74204214e-27 5.90946447e-27 1.16890214e-09] [-1.74179353e-27 -5.90932093e-27 -1.16890214e-09] [ 1.74201452e-27 5.90948839e-27 1.16890214e-09] [-1.74176590e-27 -5.90936877e-27 -1.16890214e-09] [ 1.74202833e-27 5.90946447e-27 1.16890214e-09] [-4.93205691e-28 -1.67377003e-27 -3.31017778e-10] [ 4.93095195e-28 1.67338726e-27 3.31017778e-10] [-4.93039947e-28 -1.67367434e-27 -3.31017778e-10] [ 4.93426685e-28 1.67338726e-27 3.31017778e-10] [-4.93357624e-28 -1.67355472e-27 -3.31017778e-10] [ 4.92929450e-28 1.67348295e-27 3.31017778e-10]] stress = [-8.17194797e-11 -8.17194797e-11 -8.85149749e-11 1.56870854e-26 -2.54278544e-26 3.32830865e-26] energy per atom = -7.370514209744403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0