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: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_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 14:53:55 -308.511050 0.446387 BFGS: 1 14:53:56 -308.533196 0.278318 BFGS: 2 14:53:56 -308.543248 0.137329 BFGS: 3 14:53:56 -308.545176 0.123526 BFGS: 4 14:53:56 -308.546336 0.124709 BFGS: 5 14:53:56 -308.546958 0.121145 BFGS: 6 14:53:57 -308.548585 0.110777 BFGS: 7 14:53:57 -308.551237 0.102696 BFGS: 8 14:53:57 -308.553330 0.082047 BFGS: 9 14:53:57 -308.554542 0.052279 BFGS: 10 14:53:57 -308.555463 0.052843 BFGS: 11 14:53:58 -308.556710 0.060333 BFGS: 12 14:53:58 -308.558582 0.064261 BFGS: 13 14:53:58 -308.559392 0.034033 BFGS: 14 14:53:58 -308.559551 0.006125 BFGS: 15 14:53:59 -308.559559 0.001721 BFGS: 16 14:53:59 -308.559559 0.001746 BFGS: 17 14:53:59 -308.559559 0.001722 BFGS: 18 14:53:59 -308.559560 0.001540 BFGS: 19 14:53:59 -308.559561 0.001126 BFGS: 20 14:53:59 -308.559562 0.000776 BFGS: 21 14:54:00 -308.559563 0.000335 BFGS: 22 14:54:00 -308.559563 0.000060 BFGS: 23 14:54:00 -308.559563 0.000008 BFGS: 24 14:54:00 -308.559563 0.000000 BFGS: 25 14:54:00 -308.559563 0.000000 BFGS: 26 14:54:00 -308.559563 0.000000 Minimization converged after 26 steps. Maximum force component: 2.0312576607346726e-10 eV/Angstrom Maximum stress component: 3.58249130103236e-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 = [[3.29042204e-31 6.87360043e-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] [5.05559232e-31 9.91601373e-31 6.72619048e-01] [0.00000000e+00 4.05655107e-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] [4.28191502e-31 8.56383004e-31 7.08333333e-01] [0.00000000e+00 3.60582318e-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] [5.05559232e-31 9.91601373e-31 7.67857143e-01] [0.00000000e+00 3.32411824e-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] [5.16827429e-31 1.01413777e-30 8.03571429e-01] [0.00000000e+00 2.81704936e-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] [5.91984875e-31 1.26203811e-30 9.10714286e-01] [0.00000000e+00 1.21133122e-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] [6.67842952e-31 1.37472009e-30 9.46428571e-01] [0.00000000e+00 6.47921352e-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([[2.526186304058596, -3.5246135060839094e-19, 7.253196563327023e-18], [-1.263093152029298, 2.187741514007066, 1.6838684055974018e-17], [1.2467605508875408e-16, 4.0612404214483687e-16, 43.31507208083437]]) forces = [[ 6.95097494e-29 2.25149767e-28 2.40337517e-11] [-6.91084196e-29 -2.25125797e-28 -2.40337517e-11] [ 6.93990377e-29 2.25053888e-28 2.40337517e-11] [-6.90669028e-29 -2.25149767e-28 -2.40337517e-11] [ 6.93160040e-29 2.25101827e-28 2.40337517e-11] [-6.91222586e-29 -2.25053888e-28 -2.40337517e-11] [-2.44962578e-28 -7.98586304e-28 -8.51628239e-11] [ 2.45260115e-28 7.98778062e-28 8.51628239e-11] [-2.45350068e-28 -7.98586304e-28 -8.51628239e-11] [ 2.45128645e-28 7.99065699e-28 8.51628239e-11] [-2.45516136e-28 -7.98490425e-28 -8.51628239e-11] [ 2.45294713e-28 7.98873941e-28 8.51628239e-11] [-5.85193479e-28 -1.90422858e-27 -2.03125766e-10] [ 5.85221157e-28 1.90413270e-27 2.03125766e-10] [-5.85165802e-28 -1.90422858e-27 -2.03125766e-10] [ 5.85055090e-28 1.90442034e-27 2.03125766e-10] [-5.84889022e-28 -1.90461210e-27 -2.03125766e-10] [ 5.84999734e-28 1.90442034e-27 2.03125766e-10] [-2.78075874e-28 -9.05895432e-28 -9.66334208e-11] [ 2.78034357e-28 9.05847493e-28 9.66334208e-11] [-2.77812934e-28 -9.06231009e-28 -9.66334208e-11] [ 2.78062035e-28 9.05799553e-28 9.66334208e-11] [-2.77923645e-28 -9.06039251e-28 -9.66334208e-11] [ 2.78034357e-28 9.05847493e-28 9.66334208e-11] [-3.77273978e-28 -1.23013437e-27 -1.31169038e-10] [ 3.77273978e-28 1.22994262e-27 1.31169038e-10] [-3.77301656e-28 -1.23013437e-27 -1.31169038e-10] [ 3.77273978e-28 1.22994262e-27 1.31169038e-10] [-3.77273978e-28 -1.23013437e-27 -1.31169038e-10] [ 3.77273978e-28 1.22994262e-27 1.31169038e-10] [ 2.92405404e-28 9.53128187e-28 1.01645455e-10] [-2.92128625e-28 -9.53224066e-28 -1.01645455e-10] [ 2.91796490e-28 9.53415825e-28 1.01645455e-10] [-2.92405404e-28 -9.53128187e-28 -1.01645455e-10] [ 2.92211659e-28 9.53272006e-28 1.01645455e-10] [-2.92010994e-28 -9.53224066e-28 -1.01645455e-10] [ 2.38837253e-28 7.78345824e-28 8.30347578e-11] [-2.39446167e-28 -7.78345824e-28 -8.30347578e-11] [ 2.38892608e-28 7.78345824e-28 8.30347578e-11] [-2.39556878e-28 -7.78345824e-28 -8.30347578e-11] [ 2.39224743e-28 7.78249945e-28 8.30347578e-11] [-2.39543039e-28 -7.78273914e-28 -8.30347578e-11]] stress = [-1.87398161e-11 -1.87398161e-11 -3.58249130e-11 1.21070909e-26 -1.99285184e-26 -1.30122219e-26] energy per atom = -7.34665625606474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0