element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 17:00:08 -550.889445 1.4536 BFGS: 1 17:00:08 -552.063919 1.0455 BFGS: 2 17:00:08 -553.190150 0.6998 BFGS: 3 17:00:09 -553.275324 0.6610 BFGS: 4 17:00:09 -553.357844 0.6450 BFGS: 5 17:00:09 -553.478205 0.6360 BFGS: 6 17:00:10 -553.516087 0.6337 BFGS: 7 17:00:10 -553.580554 0.6217 BFGS: 8 17:00:11 -553.649272 0.6052 BFGS: 9 17:00:11 -553.721304 0.5863 BFGS: 10 17:00:12 -553.795347 0.5660 BFGS: 11 17:00:12 -553.870288 0.5447 BFGS: 12 17:00:13 -553.945181 0.5227 BFGS: 13 17:00:14 -554.019219 0.5002 BFGS: 14 17:00:14 -554.091720 0.4774 BFGS: 15 17:00:15 -554.162125 0.4544 BFGS: 16 17:00:15 -554.229988 0.4311 BFGS: 17 17:00:16 -554.294964 0.4078 BFGS: 18 17:00:17 -554.356794 0.3845 BFGS: 19 17:00:17 -554.415290 0.3611 BFGS: 20 17:00:17 -554.470318 0.3377 BFGS: 21 17:00:18 -554.521791 0.3144 BFGS: 22 17:00:18 -554.569651 0.2912 BFGS: 23 17:00:18 -554.613865 0.2680 BFGS: 24 17:00:18 -554.654432 0.2454 BFGS: 25 17:00:18 -554.691921 0.2248 BFGS: 26 17:00:18 -554.727268 0.2046 BFGS: 27 17:00:18 -554.760120 0.1844 BFGS: 28 17:00:19 -554.790240 0.1644 BFGS: 29 17:00:19 -554.817444 0.1443 BFGS: 30 17:00:19 -554.841575 0.1244 BFGS: 31 17:00:19 -554.862501 0.1073 BFGS: 32 17:00:19 -554.880104 0.0899 BFGS: 33 17:00:19 -554.894283 0.0718 BFGS: 34 17:00:20 -554.913492 0.0528 BFGS: 35 17:00:20 -554.920809 0.0340 BFGS: 36 17:00:20 -554.924958 0.0246 BFGS: 37 17:00:21 -554.926069 0.0151 BFGS: 38 17:00:21 -554.926177 0.0096 BFGS: 39 17:00:21 -554.926280 0.0025 BFGS: 40 17:00:22 -554.926288 0.0018 BFGS: 41 17:00:22 -554.926292 0.0005 BFGS: 42 17:00:23 -554.926293 0.0002 BFGS: 43 17:00:23 -554.926293 0.0001 BFGS: 44 17:00:23 -554.926293 0.0000 BFGS: 45 17:00:24 -554.926293 0.0000 BFGS: 46 17:00:24 -554.926293 0.0000 BFGS: 47 17:00:25 -554.926293 0.0000 BFGS: 48 17:00:25 -554.926293 0.0000 Minimization converged after 48 steps. Maximum force component: 6.190370220007971e-10 eV/Angstrom Maximum stress component: 9.331631865064174e-12 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.25666267e-01 0.00000000e+00 1.94248015e-35] [2.74333733e-01 3.22517093e-35 6.10402664e-35] [1.00000000e+00 7.25666267e-01 0.00000000e+00] [1.00000000e+00 2.74333733e-01 0.00000000e+00] [1.00000000e+00 3.72882141e-35 7.25666267e-01] [1.00000000e+00 4.66102676e-35 2.74333733e-01] [7.25666267e-01 5.00000000e-01 5.00000000e-01] [2.74333733e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.25666267e-01 5.00000000e-01] [1.00000000e+00 7.74333733e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.25666267e-01] [1.00000000e+00 5.00000000e-01 7.74333733e-01] [2.25666267e-01 0.00000000e+00 5.00000000e-01] [7.74333733e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.25666267e-01 5.00000000e-01] [5.00000000e-01 2.74333733e-01 5.00000000e-01] [5.00000000e-01 3.26271873e-35 2.25666267e-01] [5.00000000e-01 5.59323212e-35 7.74333733e-01] [2.25666267e-01 5.00000000e-01 1.86441071e-35] [7.74333733e-01 5.00000000e-01 1.86441071e-35] [5.00000000e-01 2.25666267e-01 0.00000000e+00] [5.00000000e-01 7.74333733e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.25666267e-01] [5.00000000e-01 5.00000000e-01 2.74333733e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.85124195e-01 3.85124195e-01 3.85124195e-01] [6.14875805e-01 6.14875805e-01 3.85124195e-01] [6.14875805e-01 3.85124195e-01 6.14875805e-01] [3.85124195e-01 6.14875805e-01 6.14875805e-01] [3.85124195e-01 3.85124195e-01 6.14875805e-01] [6.14875805e-01 6.14875805e-01 6.14875805e-01] [3.85124195e-01 6.14875805e-01 3.85124195e-01] [6.14875805e-01 3.85124195e-01 3.85124195e-01] [3.85124195e-01 8.85124195e-01 8.85124195e-01] [6.14875805e-01 1.14875805e-01 8.85124195e-01] [6.14875805e-01 8.85124195e-01 1.14875805e-01] [3.85124195e-01 1.14875805e-01 1.14875805e-01] [3.85124195e-01 8.85124195e-01 1.14875805e-01] [6.14875805e-01 1.14875805e-01 1.14875805e-01] [3.85124195e-01 1.14875805e-01 8.85124195e-01] [6.14875805e-01 8.85124195e-01 8.85124195e-01] [8.85124195e-01 3.85124195e-01 8.85124195e-01] [1.14875805e-01 6.14875805e-01 8.85124195e-01] [1.14875805e-01 3.85124195e-01 1.14875805e-01] [8.85124195e-01 6.14875805e-01 1.14875805e-01] [8.85124195e-01 3.85124195e-01 1.14875805e-01] [1.14875805e-01 6.14875805e-01 1.14875805e-01] [8.85124195e-01 6.14875805e-01 8.85124195e-01] [1.14875805e-01 3.85124195e-01 8.85124195e-01] [8.85124195e-01 8.85124195e-01 3.85124195e-01] [1.14875805e-01 1.14875805e-01 3.85124195e-01] [1.14875805e-01 8.85124195e-01 6.14875805e-01] [8.85124195e-01 1.14875805e-01 6.14875805e-01] [8.85124195e-01 8.85124195e-01 6.14875805e-01] [1.14875805e-01 1.14875805e-01 6.14875805e-01] [8.85124195e-01 1.14875805e-01 3.85124195e-01] [1.14875805e-01 8.85124195e-01 3.85124195e-01] [1.00000000e+00 1.69537525e-01 1.69537525e-01] [1.00000000e+00 8.30462475e-01 1.69537525e-01] [1.00000000e+00 1.69537525e-01 8.30462475e-01] [1.00000000e+00 8.30462475e-01 8.30462475e-01] [1.69537525e-01 2.79661606e-35 1.69537525e-01] [1.69537525e-01 0.00000000e+00 8.30462475e-01] [8.30462475e-01 4.66102676e-35 1.69537525e-01] [8.30462475e-01 0.00000000e+00 8.30462475e-01] [1.69537525e-01 1.69537525e-01 0.00000000e+00] [8.30462475e-01 1.69537525e-01 4.19492409e-35] [1.69537525e-01 8.30462475e-01 0.00000000e+00] [8.30462475e-01 8.30462475e-01 1.86441071e-35] [1.00000000e+00 6.69537525e-01 6.69537525e-01] [1.00000000e+00 3.30462475e-01 6.69537525e-01] [1.00000000e+00 6.69537525e-01 3.30462475e-01] [1.00000000e+00 3.30462475e-01 3.30462475e-01] [1.69537525e-01 5.00000000e-01 6.69537525e-01] [1.69537525e-01 5.00000000e-01 3.30462475e-01] [8.30462475e-01 5.00000000e-01 6.69537525e-01] [8.30462475e-01 5.00000000e-01 3.30462475e-01] [1.69537525e-01 6.69537525e-01 5.00000000e-01] [8.30462475e-01 6.69537525e-01 5.00000000e-01] [1.69537525e-01 3.30462475e-01 5.00000000e-01] [8.30462475e-01 3.30462475e-01 5.00000000e-01] [5.00000000e-01 1.69537525e-01 6.69537525e-01] [5.00000000e-01 8.30462475e-01 6.69537525e-01] [5.00000000e-01 1.69537525e-01 3.30462475e-01] [5.00000000e-01 8.30462475e-01 3.30462475e-01] [6.69537525e-01 9.32205353e-35 6.69537525e-01] [6.69537525e-01 1.11864642e-34 3.30462475e-01] [3.30462475e-01 7.45764282e-35 6.69537525e-01] [3.30462475e-01 8.38984817e-35 3.30462475e-01] [6.69537525e-01 1.69537525e-01 5.00000000e-01] [3.30462475e-01 1.69537525e-01 5.00000000e-01] [6.69537525e-01 8.30462475e-01 5.00000000e-01] [3.30462475e-01 8.30462475e-01 5.00000000e-01] [5.00000000e-01 6.69537525e-01 1.69537525e-01] [5.00000000e-01 3.30462475e-01 1.69537525e-01] [5.00000000e-01 6.69537525e-01 8.30462475e-01] [5.00000000e-01 3.30462475e-01 8.30462475e-01] [6.69537525e-01 5.00000000e-01 1.69537525e-01] [6.69537525e-01 5.00000000e-01 8.30462475e-01] [3.30462475e-01 5.00000000e-01 1.69537525e-01] [3.30462475e-01 5.00000000e-01 8.30462475e-01] [6.69537525e-01 6.69537525e-01 1.11864642e-34] [3.30462475e-01 6.69537525e-01 1.86441071e-35] [6.69537525e-01 3.30462475e-01 4.66102676e-35] [3.30462475e-01 3.30462475e-01 0.00000000e+00]] cellpar = Cell([[10.32996613200237, -3.186348073952743e-32, 4.581882535624702e-33], [-4.0863856663014974e-32, 10.32996613200237, 1.756617032167957e-18], [-3.917465477250355e-33, 1.7566170321679783e-18, 10.32996613200237]]) forces = [[-6.19037022e-10 4.24422210e-32 -4.24422210e-32] [ 6.19037022e-10 -4.24422210e-32 4.24422210e-32] [-2.12211105e-32 -6.19037022e-10 -1.05267623e-28] [ 9.81476361e-32 6.19037022e-10 1.05267623e-28] [ 2.34759353e-43 -1.05299454e-28 -6.19037022e-10] [-3.18316658e-32 1.05373728e-28 6.19037022e-10] [-6.19037022e-10 1.90946165e-42 -5.17264569e-32] [ 6.19037022e-10 -1.90946165e-42 5.30527763e-32] [-4.77474986e-32 -6.19037022e-10 -1.05267623e-28] [ 6.69791300e-32 6.19037022e-10 1.05278233e-28] [ 5.30527763e-33 -1.05310065e-28 -6.19037022e-10] [-4.50948598e-32 1.05331286e-28 6.19037022e-10] [-6.19037022e-10 1.06105553e-32 -2.12211105e-32] [ 6.19037022e-10 -1.06105553e-32 -2.42053292e-32] [-4.24422210e-32 -6.19037022e-10 -1.05269475e-28] [ 4.24422210e-32 6.19037022e-10 1.05278233e-28] [ 2.34759353e-43 -1.05352507e-28 -6.19037022e-10] [-4.24422210e-32 1.05310065e-28 6.19037022e-10] [-6.19037022e-10 1.90946164e-42 -7.42738868e-32] [ 6.19037022e-10 1.06105553e-32 2.32105896e-32] [ 1.06105553e-32 -6.19037022e-10 -1.05267623e-28] [ 6.36633315e-32 6.19037022e-10 1.05272928e-28] [-1.06105553e-32 -1.05331286e-28 -6.19037022e-10] [-2.12211105e-32 1.05320675e-28 6.19037022e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.54653326e-31 3.18316658e-31 -3.05716623e-31] [-1.16716108e-30 -6.15412205e-31 -9.28423585e-31] [ 1.96295272e-31 -5.30527763e-31 4.03201100e-31] [-8.06402199e-31 -3.39537768e-31 -6.79075536e-31] [ 6.57854426e-31 8.91286641e-31 8.48844420e-31] [-9.86781638e-31 -7.21517757e-31 9.01897196e-31] [-1.42181440e-30 -2.33432216e-31 2.61948083e-31] [ 7.42738868e-31 6.36633315e-31 9.28423585e-31] [ 5.41627528e-10 5.41627528e-10 5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 5.41627528e-10 -5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 5.41627528e-10] [ 5.41627528e-10 5.41627528e-10 5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 5.41627528e-10 -5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 5.41627528e-10] [ 5.41627528e-10 5.41627528e-10 5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 5.41627528e-10 -5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 5.41627528e-10] [ 5.41627528e-10 5.41627528e-10 5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 5.41627528e-10 -5.41627528e-10] [-5.41627528e-10 -5.41627528e-10 -5.41627528e-10] [ 5.41627528e-10 -5.41627528e-10 5.41627528e-10] [-5.41627528e-10 5.41627528e-10 5.41627528e-10] [-5.30527763e-32 2.94024191e-10 2.94024191e-10] [-1.59158329e-32 -2.94024191e-10 2.94024191e-10] [-1.05161359e-42 2.94024191e-10 -2.94024191e-10] [-2.12211105e-32 -2.94024191e-10 -2.94024191e-10] [ 2.94024191e-10 4.99777716e-29 2.94024191e-10] [ 2.94024191e-10 -4.99989928e-29 -2.94024191e-10] [-2.94024191e-10 4.99989928e-29 2.94024191e-10] [-2.94024191e-10 -4.99777716e-29 -2.94024191e-10] [ 2.94024191e-10 2.94024191e-10 4.99565505e-29] [-2.94024191e-10 2.94024191e-10 4.99777716e-29] [ 2.94024191e-10 -2.94024191e-10 -4.99989928e-29] [-2.94024191e-10 -2.94024191e-10 -5.00202139e-29] [-2.65263881e-32 2.94024191e-10 2.94024191e-10] [ 1.05161359e-42 -2.94024191e-10 2.94024191e-10] [-5.30527763e-33 2.94024191e-10 -2.94024191e-10] [ 1.06105553e-32 -2.94024191e-10 -2.94024191e-10] [ 2.94024191e-10 4.99512453e-29 2.94024191e-10] [ 2.94024191e-10 -4.99777716e-29 -2.94024191e-10] [-2.94024191e-10 4.99830769e-29 2.94024191e-10] [-2.94024191e-10 -4.99830769e-29 -2.94024191e-10] [ 2.94024191e-10 2.94024191e-10 4.99777716e-29] [-2.94024191e-10 2.94024191e-10 5.00202139e-29] [ 2.94024191e-10 -2.94024191e-10 -5.00069507e-29] [-2.94024191e-10 -2.94024191e-10 -4.99837401e-29] [-2.12211105e-32 2.94024191e-10 2.94024191e-10] [ 1.05161359e-42 -2.94024191e-10 2.94024191e-10] [-1.05161359e-42 2.94024191e-10 -2.94024191e-10] [ 2.12211105e-32 -2.94024191e-10 -2.94024191e-10] [ 2.94024191e-10 4.99565505e-29 2.94024191e-10] [ 2.94024191e-10 -5.00202139e-29 -2.94024191e-10] [-2.94024191e-10 4.99989928e-29 2.94024191e-10] [-2.94024191e-10 -4.99777716e-29 -2.94024191e-10] [ 2.94024191e-10 2.94024191e-10 4.99565505e-29] [-2.94024191e-10 2.94024191e-10 4.99936875e-29] [ 2.94024191e-10 -2.94024191e-10 -5.00175612e-29] [-2.94024191e-10 -2.94024191e-10 -4.99989928e-29] [-4.24422210e-32 2.94024191e-10 2.94024191e-10] [-2.12211105e-32 -2.94024191e-10 2.94024191e-10] [-1.05161359e-42 2.94024191e-10 -2.94024191e-10] [ 2.12211105e-32 -2.94024191e-10 -2.94024191e-10] [ 2.94024191e-10 4.99777716e-29 2.94024191e-10] [ 2.94024191e-10 -4.99777716e-29 -2.94024191e-10] [-2.94024191e-10 4.99777716e-29 2.94024191e-10] [-2.94024191e-10 -4.99777716e-29 -2.94024191e-10] [ 2.94024191e-10 2.94024191e-10 4.99777716e-29] [-2.94024191e-10 2.94024191e-10 4.99989928e-29] [ 2.94024191e-10 -2.94024191e-10 -4.99989928e-29] [-2.94024191e-10 -2.94024191e-10 -4.99777716e-29]] stress = [9.33163187e-12 9.33163187e-12 9.33163187e-12 5.02999465e-29 1.07810098e-32 5.09619674e-50] energy per atom = -4.783847352073149 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 17:00:51 -531.052091 2.2452 BFGS: 1 17:00:51 -531.482661 2.2440 BFGS: 2 17:00:52 -532.027998 2.2369 BFGS: 3 17:00:52 -532.484643 2.2260 BFGS: 4 17:00:53 -532.884870 2.2128 BFGS: 5 17:00:53 -533.247771 2.1978 BFGS: 6 17:00:54 -533.585166 2.1817 BFGS: 7 17:00:55 -533.904645 2.1648 BFGS: 8 17:00:55 -534.211236 2.1474 BFGS: 9 17:00:56 -534.508354 2.1295 BFGS: 10 17:00:56 -534.798374 2.1113 BFGS: 11 17:00:57 -535.082971 2.0929 BFGS: 12 17:00:58 -535.363352 2.0744 BFGS: 13 17:00:58 -535.640394 2.0557 BFGS: 14 17:00:58 -535.914739 2.0370 BFGS: 15 17:00:59 -536.186864 2.0183 BFGS: 16 17:00:59 -536.457121 1.9995 BFGS: 17 17:01:00 -536.725772 1.9807 BFGS: 18 17:01:00 -536.993011 1.9619 BFGS: 19 17:01:01 -537.258977 1.9431 BFGS: 20 17:01:01 -537.523770 1.9243 BFGS: 21 17:01:02 -537.787460 1.9055 BFGS: 22 17:01:02 -538.050090 1.8867 BFGS: 23 17:01:03 -538.311684 1.8679 BFGS: 24 17:01:03 -538.572250 1.8491 BFGS: 25 17:01:04 -538.831785 1.8304 BFGS: 26 17:01:04 -539.090272 1.8116 BFGS: 27 17:01:05 -539.347688 1.7929 BFGS: 28 17:01:05 -539.604003 1.7741 BFGS: 29 17:01:06 -539.859178 1.7554 BFGS: 30 17:01:06 -540.113174 1.7367 BFGS: 31 17:01:07 -540.365944 1.7179 BFGS: 32 17:01:07 -540.617439 1.6992 BFGS: 33 17:01:07 -540.867608 1.6804 BFGS: 34 17:01:08 -541.116396 1.6617 BFGS: 35 17:01:08 -541.363747 1.6429 BFGS: 36 17:01:09 -541.609605 1.6241 BFGS: 37 17:01:09 -541.853911 1.6053 BFGS: 38 17:01:09 -542.096606 1.5865 BFGS: 39 17:01:10 -542.337630 1.5677 BFGS: 40 17:01:10 -542.576923 1.5488 BFGS: 41 17:01:11 -542.814426 1.5299 BFGS: 42 17:01:11 -543.050078 1.5110 BFGS: 43 17:01:12 -543.283821 1.4921 BFGS: 44 17:01:12 -543.515594 1.4731 BFGS: 45 17:01:12 -543.745340 1.4541 BFGS: 46 17:01:13 -543.973001 1.4351 BFGS: 47 17:01:13 -544.198520 1.4161 BFGS: 48 17:01:13 -544.421841 1.3969 BFGS: 49 17:01:14 -544.642908 1.3778 BFGS: 50 17:01:14 -544.861669 1.3586 BFGS: 51 17:01:15 -545.078069 1.3394 BFGS: 52 17:01:15 -545.292057 1.3201 BFGS: 53 17:01:15 -545.503604 1.3022 BFGS: 54 17:01:16 -545.713326 1.2895 BFGS: 55 17:01:16 -545.921581 1.2767 BFGS: 56 17:01:16 -546.128296 1.2639 BFGS: 57 17:01:17 -546.333395 1.2510 BFGS: 58 17:01:17 -546.536811 1.2380 BFGS: 59 17:01:18 -546.738480 1.2250 BFGS: 60 17:01:18 -546.938343 1.2120 BFGS: 61 17:01:19 -547.136347 1.1988 BFGS: 62 17:01:19 -547.332444 1.1856 BFGS: 63 17:01:20 -547.526589 1.1723 BFGS: 64 17:01:20 -547.718743 1.1590 BFGS: 65 17:01:20 -547.908867 1.1456 BFGS: 66 17:01:21 -548.096929 1.1321 BFGS: 67 17:01:21 -548.282895 1.1185 BFGS: 68 17:01:22 -548.466738 1.1049 BFGS: 69 17:01:22 -548.648428 1.0911 BFGS: 70 17:01:23 -548.827939 1.0773 BFGS: 71 17:01:23 -549.005246 1.0634 BFGS: 72 17:01:23 -549.180325 1.0495 BFGS: 73 17:01:24 -549.353154 1.0354 BFGS: 74 17:01:24 -549.523709 1.0213 BFGS: 75 17:01:25 -549.691970 1.0071 BFGS: 76 17:01:25 -549.857915 0.9928 BFGS: 77 17:01:26 -550.021525 0.9785 BFGS: 78 17:01:26 -550.182780 0.9640 BFGS: 79 17:01:27 -550.341660 0.9495 BFGS: 80 17:01:27 -550.498146 0.9348 BFGS: 81 17:01:28 -550.652220 0.9201 BFGS: 82 17:01:28 -550.803864 0.9053 BFGS: 83 17:01:29 -550.953059 0.8905 BFGS: 84 17:01:29 -551.099787 0.8755 BFGS: 85 17:01:30 -551.244032 0.8604 BFGS: 86 17:01:30 -551.385776 0.8453 BFGS: 87 17:01:31 -551.525001 0.8300 BFGS: 88 17:01:31 -551.661690 0.8147 BFGS: 89 17:01:32 -551.795827 0.7993 BFGS: 90 17:01:33 -551.927395 0.7838 BFGS: 91 17:01:33 -552.056377 0.7682 BFGS: 92 17:01:33 -552.182757 0.7525 BFGS: 93 17:01:34 -552.306518 0.7367 BFGS: 94 17:01:34 -552.427643 0.7208 BFGS: 95 17:01:35 -552.546116 0.7049 BFGS: 96 17:01:35 -552.661922 0.6888 BFGS: 97 17:01:36 -552.775043 0.6727 BFGS: 98 17:01:36 -552.885464 0.6564 BFGS: 99 17:01:37 -552.993168 0.6401 BFGS: 100 17:01:37 -553.098139 0.6236 BFGS: 101 17:01:38 -553.200362 0.6071 BFGS: 102 17:01:38 -553.299820 0.5905 BFGS: 103 17:01:39 -553.396497 0.5737 BFGS: 104 17:01:40 -553.490376 0.5569 BFGS: 105 17:01:40 -553.581443 0.5400 BFGS: 106 17:01:41 -553.669680 0.5230 BFGS: 107 17:01:41 -553.755072 0.5059 BFGS: 108 17:01:42 -553.837603 0.4887 BFGS: 109 17:01:42 -553.917257 0.4714 BFGS: 110 17:01:43 -553.994017 0.4539 BFGS: 111 17:01:43 -554.067868 0.4364 BFGS: 112 17:01:44 -554.138793 0.4188 BFGS: 113 17:01:44 -554.206776 0.4011 BFGS: 114 17:01:44 -554.271802 0.3833 BFGS: 115 17:01:45 -554.333853 0.3654 BFGS: 116 17:01:45 -554.392915 0.3474 BFGS: 117 17:01:46 -554.448969 0.3293 BFGS: 118 17:01:46 -554.502002 0.3111 BFGS: 119 17:01:47 -554.551995 0.2927 BFGS: 120 17:01:47 -554.598934 0.2743 BFGS: 121 17:01:48 -554.642801 0.2558 BFGS: 122 17:01:48 -554.683580 0.2372 BFGS: 123 17:01:49 -554.721255 0.2184 BFGS: 124 17:01:49 -554.755810 0.1996 BFGS: 125 17:01:50 -554.787229 0.1806 BFGS: 126 17:01:50 -554.815495 0.1616 BFGS: 127 17:01:51 -554.840591 0.1424 BFGS: 128 17:01:51 -554.862502 0.1232 BFGS: 129 17:01:51 -554.881212 0.1038 BFGS: 130 17:01:52 -554.896704 0.0843 BFGS: 131 17:01:52 -554.908963 0.0647 BFGS: 132 17:01:53 -554.917972 0.0450 BFGS: 133 17:01:53 -554.923718 0.0252 BFGS: 134 17:01:54 -554.926186 0.0053 BFGS: 135 17:01:55 -554.926290 0.0012 BFGS: 136 17:01:55 -554.926291 0.0011 BFGS: 137 17:01:56 -554.926293 0.0002 BFGS: 138 17:01:56 -554.926293 0.0001 BFGS: 139 17:01:56 -554.926293 0.0000 BFGS: 140 17:01:57 -554.926293 0.0000 BFGS: 141 17:01:57 -554.926293 0.0000 BFGS: 142 17:01:57 -554.926293 0.0000 Minimization converged after 142 steps. Maximum force component: 5.680002466658429e-09 eV/Angstrom Maximum stress component: 1.747387430650636e-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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.25666267e-01 0.00000000e+00 2.58341686e-34] [2.74333733e-01 3.39195296e-34 0.00000000e+00] [1.00000000e+00 7.25666267e-01 0.00000000e+00] [1.00000000e+00 2.74333733e-01 2.61017499e-34] [1.00000000e+00 0.00000000e+00 7.25666267e-01] [1.00000000e+00 0.00000000e+00 2.74333733e-01] [7.25666267e-01 5.00000000e-01 5.00000000e-01] [2.74333733e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.25666267e-01 5.00000000e-01] [1.00000000e+00 7.74333733e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.25666267e-01] [1.00000000e+00 5.00000000e-01 7.74333733e-01] [2.25666267e-01 0.00000000e+00 5.00000000e-01] [7.74333733e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.25666267e-01 5.00000000e-01] [5.00000000e-01 2.74333733e-01 5.00000000e-01] [5.00000000e-01 2.61017499e-34 2.25666267e-01] [5.00000000e-01 0.00000000e+00 7.74333733e-01] [2.25666267e-01 5.00000000e-01 2.98305713e-34] [7.74333733e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.25666267e-01 0.00000000e+00] [5.00000000e-01 7.74333733e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.25666267e-01] [5.00000000e-01 5.00000000e-01 2.74333733e-01] [1.00000000e+00 0.00000000e+00 5.88304287e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.85124195e-01 3.85124195e-01 3.85124195e-01] [6.14875805e-01 6.14875805e-01 3.85124195e-01] [6.14875805e-01 3.85124195e-01 6.14875805e-01] [3.85124195e-01 6.14875805e-01 6.14875805e-01] [3.85124195e-01 3.85124195e-01 6.14875805e-01] [6.14875805e-01 6.14875805e-01 6.14875805e-01] [3.85124195e-01 6.14875805e-01 3.85124195e-01] [6.14875805e-01 3.85124195e-01 3.85124195e-01] [3.85124195e-01 8.85124195e-01 8.85124195e-01] [6.14875805e-01 1.14875805e-01 8.85124195e-01] [6.14875805e-01 8.85124195e-01 1.14875805e-01] [3.85124195e-01 1.14875805e-01 1.14875805e-01] [3.85124195e-01 8.85124195e-01 1.14875805e-01] [6.14875805e-01 1.14875805e-01 1.14875805e-01] [3.85124195e-01 1.14875805e-01 8.85124195e-01] [6.14875805e-01 8.85124195e-01 8.85124195e-01] [8.85124195e-01 3.85124195e-01 8.85124195e-01] [1.14875805e-01 6.14875805e-01 8.85124195e-01] [1.14875805e-01 3.85124195e-01 1.14875805e-01] [8.85124195e-01 6.14875805e-01 1.14875805e-01] [8.85124195e-01 3.85124195e-01 1.14875805e-01] [1.14875805e-01 6.14875805e-01 1.14875805e-01] [8.85124195e-01 6.14875805e-01 8.85124195e-01] [1.14875805e-01 3.85124195e-01 8.85124195e-01] [8.85124195e-01 8.85124195e-01 3.85124195e-01] [1.14875805e-01 1.14875805e-01 3.85124195e-01] [1.14875805e-01 8.85124195e-01 6.14875805e-01] [8.85124195e-01 1.14875805e-01 6.14875805e-01] [8.85124195e-01 8.85124195e-01 6.14875805e-01] [1.14875805e-01 1.14875805e-01 6.14875805e-01] [8.85124195e-01 1.14875805e-01 3.85124195e-01] [1.14875805e-01 8.85124195e-01 3.85124195e-01] [1.00000000e+00 1.69537525e-01 1.69537525e-01] [1.00000000e+00 8.30462475e-01 1.69537525e-01] [1.00000000e+00 1.69537525e-01 8.30462475e-01] [1.00000000e+00 8.30462475e-01 8.30462475e-01] [1.69537525e-01 1.67796963e-34 1.69537525e-01] [1.69537525e-01 0.00000000e+00 8.30462475e-01] [8.30462475e-01 2.98305713e-34 1.69537525e-01] [8.30462475e-01 0.00000000e+00 8.30462475e-01] [1.69537525e-01 1.69537525e-01 0.00000000e+00] [8.30462475e-01 1.69537525e-01 0.00000000e+00] [1.69537525e-01 8.30462475e-01 8.20340710e-34] [8.30462475e-01 8.30462475e-01 0.00000000e+00] [1.00000000e+00 6.69537525e-01 6.69537525e-01] [1.00000000e+00 3.30462475e-01 6.69537525e-01] [1.00000000e+00 6.69537525e-01 3.30462475e-01] [1.00000000e+00 3.30462475e-01 3.30462475e-01] [1.69537525e-01 5.00000000e-01 6.69537525e-01] [1.69537525e-01 5.00000000e-01 3.30462475e-01] [8.30462475e-01 5.00000000e-01 6.69537525e-01] [8.30462475e-01 5.00000000e-01 3.30462475e-01] [1.69537525e-01 6.69537525e-01 5.00000000e-01] [8.30462475e-01 6.69537525e-01 5.00000000e-01] [1.69537525e-01 3.30462475e-01 5.00000000e-01] [8.30462475e-01 3.30462475e-01 5.00000000e-01] [5.00000000e-01 1.69537525e-01 6.69537525e-01] [5.00000000e-01 8.30462475e-01 6.69537525e-01] [5.00000000e-01 1.69537525e-01 3.30462475e-01] [5.00000000e-01 8.30462475e-01 3.30462475e-01] [6.69537525e-01 0.00000000e+00 6.69537525e-01] [6.69537525e-01 0.00000000e+00 3.30462475e-01] [3.30462475e-01 0.00000000e+00 6.69537525e-01] [3.30462475e-01 0.00000000e+00 3.30462475e-01] [6.69537525e-01 1.69537525e-01 5.00000000e-01] [3.30462475e-01 1.69537525e-01 5.00000000e-01] [6.69537525e-01 8.30462475e-01 5.00000000e-01] [3.30462475e-01 8.30462475e-01 5.00000000e-01] [5.00000000e-01 6.69537525e-01 1.69537525e-01] [5.00000000e-01 3.30462475e-01 1.69537525e-01] [5.00000000e-01 6.69537525e-01 8.30462475e-01] [5.00000000e-01 3.30462475e-01 8.30462475e-01] [6.69537525e-01 5.00000000e-01 1.69537525e-01] [6.69537525e-01 5.00000000e-01 8.30462475e-01] [3.30462475e-01 5.00000000e-01 1.69537525e-01] [3.30462475e-01 5.00000000e-01 8.30462475e-01] [6.69537525e-01 6.69537525e-01 0.00000000e+00] [3.30462475e-01 6.69537525e-01 0.00000000e+00] [6.69537525e-01 3.30462475e-01 3.35593927e-34] [3.30462475e-01 3.30462475e-01 0.00000000e+00]] cellpar = Cell([[10.329966132340404, -3.868962386228662e-31, 6.663349493791789e-32], [-3.108760997289625e-31, 10.329966132340404, 5.1942246497139515e-18], [1.8752447434151364e-31, 5.194224649713764e-18, 10.329966132340404]]) forces = [[ 2.37508519e-10 -8.48844420e-32 4.24422210e-32] [-2.37508519e-10 4.24422210e-31 -3.39537768e-31] [-7.14772161e-42 2.37508519e-10 1.19384145e-28] [-3.39537768e-31 -2.37508519e-10 -1.19256819e-28] [-8.48844420e-32 1.19426588e-28 2.37508519e-10] [ 2.54653326e-31 -1.19766125e-28 -2.37508519e-10] [ 2.37508519e-10 -4.24422210e-32 2.12211105e-32] [-2.37508519e-10 4.24422210e-31 -3.81979989e-31] [ 4.24422210e-32 2.37508519e-10 1.19384145e-28] [-3.81979989e-31 -2.37508519e-10 -1.19171934e-28] [-1.27326663e-31 1.19426588e-28 2.37508519e-10] [ 1.69768884e-31 -1.19766125e-28 -2.37508519e-10] [ 2.37508519e-10 -1.69768884e-31 4.24422210e-32] [-2.37508519e-10 3.39537768e-31 -3.81979989e-31] [-7.14772161e-42 2.37508519e-10 1.19384145e-28] [-3.81979989e-31 -2.37508519e-10 -1.19171934e-28] [-2.54653326e-31 1.19426588e-28 2.37508519e-10] [ 8.48844420e-32 -1.19723683e-28 -2.37508519e-10] [ 2.37508519e-10 -8.48844420e-32 1.53204977e-42] [-2.37508519e-10 2.54653326e-31 -3.39537768e-31] [-7.14772161e-42 2.37508519e-10 1.19384145e-28] [-3.39537768e-31 -2.37508519e-10 -1.19087050e-28] [-2.54653326e-31 1.19426588e-28 2.37508519e-10] [ 8.48844420e-32 -1.19766125e-28 -2.37508519e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.48844420e-31 1.86745772e-30 -7.50166256e-30] [ 1.08439875e-29 1.80379439e-31 -2.40859604e-30] [ 2.07436355e-30 3.90468433e-30 1.57036218e-29] [ 1.02710175e-29 2.52531215e-30 1.60431595e-29] [-7.55471534e-30 5.09306652e-30 9.84659527e-30] [-4.82249736e-30 -4.48826487e-30 1.15442841e-29] [-4.07445322e-30 -2.64202826e-30 -2.41071815e-29] [-7.24700924e-30 1.52791996e-30 -1.63190340e-29] [ 5.68000247e-09 5.68000247e-09 5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 5.68000247e-09 -5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 5.68000247e-09] [ 5.68000247e-09 5.68000247e-09 5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 5.68000247e-09 -5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 5.68000247e-09] [ 5.68000247e-09 5.68000247e-09 5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 5.68000247e-09 -5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 5.68000247e-09] [ 5.68000247e-09 5.68000247e-09 5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 5.68000247e-09 -5.68000247e-09] [-5.68000247e-09 -5.68000247e-09 -5.68000247e-09] [ 5.68000247e-09 -5.68000247e-09 5.68000247e-09] [-5.68000247e-09 5.68000247e-09 5.68000247e-09] [ 1.06105553e-31 1.50387021e-10 1.50387021e-10] [ 1.27326663e-31 -1.50387021e-10 1.50387021e-10] [-4.24422210e-32 1.50387021e-10 -1.50387021e-10] [-6.36633315e-32 -1.50387021e-10 -1.50387021e-10] [ 1.50387021e-10 7.57041033e-29 1.50387021e-10] [ 1.50387021e-10 -7.54494500e-29 -1.50387021e-10] [-1.50387021e-10 7.52796811e-29 1.50387021e-10] [-1.50387021e-10 -7.55343344e-29 -1.50387021e-10] [ 1.50387021e-10 1.50387021e-10 7.56192189e-29] [-1.50387021e-10 1.50387021e-10 7.57041033e-29] [ 1.50387021e-10 -1.50387021e-10 -7.57041033e-29] [-1.50387021e-10 -1.50387021e-10 -7.54494500e-29] [ 1.69768884e-31 1.50387021e-10 1.50387021e-10] [ 2.54653326e-31 -1.50387021e-10 1.50387021e-10] [-1.27326663e-31 1.50387021e-10 -1.50387021e-10] [ 4.24422210e-32 -1.50387021e-10 -1.50387021e-10] [ 1.50387021e-10 7.56192189e-29 1.50387021e-10] [ 1.50387021e-10 -7.55343344e-29 -1.50387021e-10] [-1.50387021e-10 7.53221233e-29 1.50387021e-10] [-1.50387021e-10 -7.54070077e-29 -1.50387021e-10] [ 1.50387021e-10 1.50387021e-10 7.56192189e-29] [-1.50387021e-10 1.50387021e-10 7.57041033e-29] [ 1.50387021e-10 -1.50387021e-10 -7.56616611e-29] [-1.50387021e-10 -1.50387021e-10 -7.55131133e-29] [ 1.27326663e-31 1.50387021e-10 1.50387021e-10] [ 2.97095547e-31 -1.50387021e-10 1.50387021e-10] [ 8.48844420e-32 1.50387021e-10 -1.50387021e-10] [ 4.24422210e-32 -1.50387021e-10 -1.50387021e-10] [ 1.50387021e-10 7.56192189e-29 1.50387021e-10] [ 1.50387021e-10 -7.55343344e-29 -1.50387021e-10] [-1.50387021e-10 7.53645655e-29 1.50387021e-10] [-1.50387021e-10 -7.54494500e-29 -1.50387021e-10] [ 1.50387021e-10 1.50387021e-10 7.55131133e-29] [-1.50387021e-10 1.50387021e-10 7.58314300e-29] [ 1.50387021e-10 -1.50387021e-10 -7.57465455e-29] [-1.50387021e-10 -1.50387021e-10 -7.54282289e-29] [ 4.24422210e-32 1.50387021e-10 1.50387021e-10] [ 8.48844420e-32 -1.50387021e-10 1.50387021e-10] [-8.48844420e-32 1.50387021e-10 -1.50387021e-10] [-4.24422210e-32 -1.50387021e-10 -1.50387021e-10] [ 1.50387021e-10 7.56192189e-29 1.50387021e-10] [ 1.50387021e-10 -7.54918922e-29 -1.50387021e-10] [-1.50387021e-10 7.54070077e-29 1.50387021e-10] [-1.50387021e-10 -7.55131133e-29 -1.50387021e-10] [ 1.50387021e-10 1.50387021e-10 7.55343344e-29] [-1.50387021e-10 1.50387021e-10 7.56192189e-29] [ 1.50387021e-10 -1.50387021e-10 -7.57889877e-29] [-1.50387021e-10 -1.50387021e-10 -7.55343344e-29]] stress = [ 1.74738743e-10 1.74738743e-10 1.74738743e-10 2.94646921e-27 -4.92846162e-33 -1.87693756e-49] energy per atom = -4.783847352073155 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0