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 11:17:51 -550.889445 1.453575 BFGS: 1 11:17:51 -552.063919 1.045510 BFGS: 2 11:17:51 -553.190150 0.699763 BFGS: 3 11:17:52 -553.275324 0.661048 BFGS: 4 11:17:53 -553.357844 0.645003 BFGS: 5 11:17:54 -553.478205 0.635969 BFGS: 6 11:17:55 -553.516087 0.633695 BFGS: 7 11:17:56 -553.580554 0.621654 BFGS: 8 11:17:57 -553.649272 0.605161 BFGS: 9 11:17:57 -553.721304 0.586295 BFGS: 10 11:17:58 -553.795347 0.565978 BFGS: 11 11:17:59 -553.870288 0.544685 BFGS: 12 11:18:00 -553.945181 0.522707 BFGS: 13 11:18:01 -554.019219 0.500237 BFGS: 14 11:18:01 -554.091720 0.477418 BFGS: 15 11:18:02 -554.162125 0.454356 BFGS: 16 11:18:02 -554.229988 0.431135 BFGS: 17 11:18:03 -554.294964 0.407818 BFGS: 18 11:18:04 -554.356794 0.384454 BFGS: 19 11:18:05 -554.415290 0.361083 BFGS: 20 11:18:05 -554.470318 0.337734 BFGS: 21 11:18:06 -554.521791 0.314430 BFGS: 22 11:18:07 -554.569651 0.291188 BFGS: 23 11:18:07 -554.613865 0.268023 BFGS: 24 11:18:08 -554.654432 0.245426 BFGS: 25 11:18:08 -554.691921 0.224813 BFGS: 26 11:18:08 -554.727268 0.204563 BFGS: 27 11:18:09 -554.760120 0.184430 BFGS: 28 11:18:10 -554.790240 0.164355 BFGS: 29 11:18:11 -554.817444 0.144329 BFGS: 30 11:18:11 -554.841575 0.124355 BFGS: 31 11:18:12 -554.862501 0.107322 BFGS: 32 11:18:12 -554.880104 0.089949 BFGS: 33 11:18:13 -554.894283 0.071772 BFGS: 34 11:18:13 -554.913492 0.052797 BFGS: 35 11:18:13 -554.920809 0.033986 BFGS: 36 11:18:14 -554.924958 0.024620 BFGS: 37 11:18:14 -554.926069 0.015108 BFGS: 38 11:18:15 -554.926177 0.009616 BFGS: 39 11:18:15 -554.926280 0.002512 BFGS: 40 11:18:16 -554.926288 0.001800 BFGS: 41 11:18:16 -554.926292 0.000530 BFGS: 42 11:18:17 -554.926293 0.000206 BFGS: 43 11:18:17 -554.926293 0.000071 BFGS: 44 11:18:17 -554.926293 0.000022 BFGS: 45 11:18:18 -554.926293 0.000002 BFGS: 46 11:18:18 -554.926293 0.000000 BFGS: 47 11:18:19 -554.926293 0.000000 BFGS: 48 11:18:19 -554.926293 0.000000 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 11:19:07 -531.052091 2.245245 BFGS: 1 11:19:08 -531.482661 2.244040 BFGS: 2 11:19:08 -532.027998 2.236884 BFGS: 3 11:19:09 -532.484643 2.226042 BFGS: 4 11:19:10 -532.884870 2.212760 BFGS: 5 11:19:10 -533.247771 2.197820 BFGS: 6 11:19:11 -533.585166 2.181729 BFGS: 7 11:19:11 -533.904645 2.164828 BFGS: 8 11:19:12 -534.211236 2.147354 BFGS: 9 11:19:12 -534.508354 2.129470 BFGS: 10 11:19:13 -534.798374 2.111292 BFGS: 11 11:19:14 -535.082971 2.092906 BFGS: 12 11:19:14 -535.363352 2.074373 BFGS: 13 11:19:15 -535.640394 2.055736 BFGS: 14 11:19:15 -535.914739 2.037028 BFGS: 15 11:19:16 -536.186864 2.018274 BFGS: 16 11:19:17 -536.457121 1.999492 BFGS: 17 11:19:17 -536.725772 1.980693 BFGS: 18 11:19:18 -536.993011 1.961887 BFGS: 19 11:19:18 -537.258977 1.943080 BFGS: 20 11:19:18 -537.523770 1.924278 BFGS: 21 11:19:19 -537.787460 1.905482 BFGS: 22 11:19:19 -538.050090 1.886695 BFGS: 23 11:19:20 -538.311684 1.867917 BFGS: 24 11:19:20 -538.572250 1.849148 BFGS: 25 11:19:21 -538.831785 1.830388 BFGS: 26 11:19:21 -539.090272 1.811635 BFGS: 27 11:19:21 -539.347688 1.792888 BFGS: 28 11:19:22 -539.604003 1.774145 BFGS: 29 11:19:22 -539.859178 1.755405 BFGS: 30 11:19:23 -540.113174 1.736666 BFGS: 31 11:19:23 -540.365944 1.717925 BFGS: 32 11:19:24 -540.617439 1.699181 BFGS: 33 11:19:24 -540.867608 1.680430 BFGS: 34 11:19:25 -541.116396 1.661672 BFGS: 35 11:19:25 -541.363747 1.642903 BFGS: 36 11:19:25 -541.609605 1.624121 BFGS: 37 11:19:26 -541.853911 1.605324 BFGS: 38 11:19:26 -542.096606 1.586510 BFGS: 39 11:19:27 -542.337630 1.567676 BFGS: 40 11:19:27 -542.576923 1.548821 BFGS: 41 11:19:27 -542.814426 1.529942 BFGS: 42 11:19:28 -543.050078 1.511036 BFGS: 43 11:19:28 -543.283821 1.492103 BFGS: 44 11:19:28 -543.515594 1.473140 BFGS: 45 11:19:29 -543.745340 1.454145 BFGS: 46 11:19:29 -543.973001 1.435116 BFGS: 47 11:19:30 -544.198520 1.416051 BFGS: 48 11:19:30 -544.421841 1.396949 BFGS: 49 11:19:31 -544.642908 1.377808 BFGS: 50 11:19:31 -544.861669 1.358627 BFGS: 51 11:19:32 -545.078069 1.339403 BFGS: 52 11:19:32 -545.292057 1.320135 BFGS: 53 11:19:32 -545.503604 1.302197 BFGS: 54 11:19:33 -545.713326 1.289473 BFGS: 55 11:19:33 -545.921581 1.276698 BFGS: 56 11:19:33 -546.128296 1.263868 BFGS: 57 11:19:34 -546.333395 1.250981 BFGS: 58 11:19:34 -546.536811 1.238034 BFGS: 59 11:19:35 -546.738480 1.225025 BFGS: 60 11:19:35 -546.938343 1.211952 BFGS: 61 11:19:35 -547.136347 1.198813 BFGS: 62 11:19:36 -547.332444 1.185606 BFGS: 63 11:19:36 -547.526589 1.172329 BFGS: 64 11:19:36 -547.718743 1.158980 BFGS: 65 11:19:37 -547.908867 1.145560 BFGS: 66 11:19:37 -548.096929 1.132065 BFGS: 67 11:19:37 -548.282895 1.118496 BFGS: 68 11:19:38 -548.466738 1.104850 BFGS: 69 11:19:38 -548.648428 1.091127 BFGS: 70 11:19:39 -548.827939 1.077327 BFGS: 71 11:19:39 -549.005246 1.063447 BFGS: 72 11:19:39 -549.180325 1.049487 BFGS: 73 11:19:40 -549.353154 1.035447 BFGS: 74 11:19:40 -549.523709 1.021325 BFGS: 75 11:19:41 -549.691970 1.007121 BFGS: 76 11:19:41 -549.857915 0.992834 BFGS: 77 11:19:41 -550.021525 0.978464 BFGS: 78 11:19:42 -550.182780 0.964009 BFGS: 79 11:19:42 -550.341660 0.949470 BFGS: 80 11:19:43 -550.498146 0.934846 BFGS: 81 11:19:43 -550.652220 0.920135 BFGS: 82 11:19:43 -550.803864 0.905338 BFGS: 83 11:19:44 -550.953059 0.890454 BFGS: 84 11:19:44 -551.099787 0.875483 BFGS: 85 11:19:44 -551.244032 0.860423 BFGS: 86 11:19:45 -551.385776 0.845275 BFGS: 87 11:19:45 -551.525001 0.830038 BFGS: 88 11:19:45 -551.661690 0.814711 BFGS: 89 11:19:45 -551.795827 0.799294 BFGS: 90 11:19:45 -551.927395 0.783786 BFGS: 91 11:19:45 -552.056377 0.768188 BFGS: 92 11:19:45 -552.182757 0.752498 BFGS: 93 11:19:46 -552.306518 0.736716 BFGS: 94 11:19:46 -552.427643 0.720842 BFGS: 95 11:19:46 -552.546116 0.704875 BFGS: 96 11:19:46 -552.661922 0.688815 BFGS: 97 11:19:46 -552.775043 0.672662 BFGS: 98 11:19:46 -552.885464 0.656414 BFGS: 99 11:19:47 -552.993168 0.640071 BFGS: 100 11:19:47 -553.098139 0.623634 BFGS: 101 11:19:47 -553.200362 0.607102 BFGS: 102 11:19:48 -553.299820 0.590473 BFGS: 103 11:19:48 -553.396497 0.573749 BFGS: 104 11:19:48 -553.490376 0.556928 BFGS: 105 11:19:49 -553.581443 0.540009 BFGS: 106 11:19:49 -553.669680 0.522994 BFGS: 107 11:19:50 -553.755072 0.505880 BFGS: 108 11:19:50 -553.837603 0.488669 BFGS: 109 11:19:51 -553.917257 0.471358 BFGS: 110 11:19:51 -553.994017 0.453949 BFGS: 111 11:19:52 -554.067868 0.436440 BFGS: 112 11:19:52 -554.138793 0.418831 BFGS: 113 11:19:52 -554.206776 0.401122 BFGS: 114 11:19:52 -554.271802 0.383312 BFGS: 115 11:19:52 -554.333853 0.365402 BFGS: 116 11:19:53 -554.392915 0.347389 BFGS: 117 11:19:53 -554.448969 0.329275 BFGS: 118 11:19:53 -554.502002 0.311058 BFGS: 119 11:19:54 -554.551995 0.292738 BFGS: 120 11:19:54 -554.598934 0.274315 BFGS: 121 11:19:54 -554.642801 0.255789 BFGS: 122 11:19:55 -554.683580 0.237158 BFGS: 123 11:19:55 -554.721255 0.218423 BFGS: 124 11:19:56 -554.755810 0.199583 BFGS: 125 11:19:56 -554.787229 0.180638 BFGS: 126 11:19:57 -554.815495 0.161586 BFGS: 127 11:19:57 -554.840591 0.142429 BFGS: 128 11:19:58 -554.862502 0.123164 BFGS: 129 11:19:58 -554.881212 0.103793 BFGS: 130 11:19:59 -554.896704 0.084313 BFGS: 131 11:19:59 -554.908963 0.064725 BFGS: 132 11:20:00 -554.917972 0.045028 BFGS: 133 11:20:00 -554.923718 0.025220 BFGS: 134 11:20:01 -554.926186 0.005299 BFGS: 135 11:20:02 -554.926290 0.001192 BFGS: 136 11:20:02 -554.926291 0.001099 BFGS: 137 11:20:03 -554.926293 0.000159 BFGS: 138 11:20:03 -554.926293 0.000135 BFGS: 139 11:20:03 -554.926293 0.000026 BFGS: 140 11:20:04 -554.926293 0.000019 BFGS: 141 11:20:04 -554.926293 0.000000 BFGS: 142 11:20:05 -554.926293 0.000000 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