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 15:46:31 -550.889445 1.453575 BFGS: 1 15:46:32 -552.063919 1.045510 BFGS: 2 15:46:33 -553.190150 0.699763 BFGS: 3 15:46:33 -553.275324 0.661048 BFGS: 4 15:46:33 -553.357844 0.645003 BFGS: 5 15:46:34 -553.478205 0.635969 BFGS: 6 15:46:34 -553.516087 0.633695 BFGS: 7 15:46:35 -553.580554 0.621654 BFGS: 8 15:46:36 -553.649272 0.605161 BFGS: 9 15:46:36 -553.721304 0.586295 BFGS: 10 15:46:37 -553.795347 0.565978 BFGS: 11 15:46:37 -553.870288 0.544685 BFGS: 12 15:46:38 -553.945181 0.522707 BFGS: 13 15:46:38 -554.019219 0.500237 BFGS: 14 15:46:39 -554.091720 0.477418 BFGS: 15 15:46:39 -554.162125 0.454356 BFGS: 16 15:46:39 -554.229988 0.431135 BFGS: 17 15:46:40 -554.294964 0.407818 BFGS: 18 15:46:40 -554.356794 0.384454 BFGS: 19 15:46:41 -554.415290 0.361083 BFGS: 20 15:46:41 -554.470318 0.337734 BFGS: 21 15:46:42 -554.521791 0.314430 BFGS: 22 15:46:43 -554.569651 0.291188 BFGS: 23 15:46:43 -554.613865 0.268023 BFGS: 24 15:46:44 -554.654432 0.245426 BFGS: 25 15:46:44 -554.691921 0.224813 BFGS: 26 15:46:44 -554.727268 0.204563 BFGS: 27 15:46:44 -554.760120 0.184430 BFGS: 28 15:46:45 -554.790240 0.164355 BFGS: 29 15:46:45 -554.817444 0.144329 BFGS: 30 15:46:45 -554.841575 0.124355 BFGS: 31 15:46:45 -554.862501 0.107322 BFGS: 32 15:46:46 -554.880104 0.089949 BFGS: 33 15:46:46 -554.894283 0.071772 BFGS: 34 15:46:47 -554.913492 0.052797 BFGS: 35 15:46:48 -554.920809 0.033986 BFGS: 36 15:46:48 -554.924958 0.024620 BFGS: 37 15:46:49 -554.926069 0.015108 BFGS: 38 15:46:49 -554.926177 0.009616 BFGS: 39 15:46:50 -554.926280 0.002512 BFGS: 40 15:46:50 -554.926288 0.001800 BFGS: 41 15:46:51 -554.926292 0.000530 BFGS: 42 15:46:51 -554.926293 0.000206 BFGS: 43 15:46:52 -554.926293 0.000071 BFGS: 44 15:46:53 -554.926293 0.000022 BFGS: 45 15:46:53 -554.926293 0.000002 BFGS: 46 15:46:54 -554.926293 0.000000 BFGS: 47 15:46:55 -554.926293 0.000000 BFGS: 48 15:46:55 -554.926293 0.000000 Minimization converged after 48 steps. Maximum force component: 6.19030849981159e-10 eV/Angstrom Maximum stress component: 9.330189600120611e-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 1.43448643e-36] [2.74333733e-01 2.46414384e-35 4.68299102e-35] [1.00000000e+00 7.25666267e-01 0.00000000e+00] [1.00000000e+00 2.74333733e-01 3.72882141e-35] [1.00000000e+00 7.45764282e-35 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 1.86441071e-35 2.25666267e-01] [5.00000000e-01 0.00000000e+00 7.74333733e-01] [2.25666267e-01 5.00000000e-01 0.00000000e+00] [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 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.72882141e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.45764282e-35] [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 1.86441071e-35 1.69537525e-01] [1.69537525e-01 7.45764282e-35 8.30462475e-01] [8.30462475e-01 5.59323212e-35 1.69537525e-01] [8.30462475e-01 0.00000000e+00 8.30462475e-01] [1.69537525e-01 1.69537525e-01 5.59323212e-35] [8.30462475e-01 1.69537525e-01 3.72882141e-35] [1.69537525e-01 8.30462475e-01 0.00000000e+00] [8.30462475e-01 8.30462475e-01 2.23729285e-34] [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 0.00000000e+00] [3.30462475e-01 3.30462475e-01 0.00000000e+00]] cellpar = Cell([[10.329966132002367, 6.839736007472498e-32, -1.527164895300465e-32], [1.2712415612027517e-31, 10.329966132002367, -6.768634379200086e-18], [-2.718256482283619e-32, -6.76863437920012e-18, 10.329966132002367]]) forces = [[-6.19030850e-10 -1.06105553e-31 -5.57054151e-32] [ 6.19030850e-10 -1.59158329e-32 7.42738868e-32] [-3.18316658e-32 -6.19030850e-10 4.05530530e-28] [ 1.59158329e-31 6.19030850e-10 -4.05615414e-28] [-1.11410830e-31 4.05594193e-28 -6.19030850e-10] [ 2.12211105e-32 -4.05615414e-28 6.19030850e-10] [-6.19030850e-10 -8.09054838e-32 5.30527763e-32] [ 6.19030850e-10 7.95791644e-33 6.36633315e-32] [-4.24422210e-32 -6.19030850e-10 4.05488088e-28] [ 7.42738868e-32 6.19030850e-10 -4.05562362e-28] [-1.37937218e-31 4.05668467e-28 -6.19030850e-10] [ 4.24422210e-32 -4.05542467e-28 6.19030850e-10] [-6.19030850e-10 -8.48844420e-32 -2.12211105e-32] [ 6.19030850e-10 4.09876226e-42 8.48844420e-32] [-2.12211105e-32 -6.19030850e-10 4.05498698e-28] [ 4.24422210e-32 6.19030850e-10 -4.05604804e-28] [-1.06105553e-31 4.05639288e-28 -6.19030850e-10] [ 4.24422210e-32 -4.05615414e-28 6.19030850e-10] [-6.19030850e-10 -3.44843046e-32 -2.12211105e-32] [ 6.19030850e-10 1.32631941e-32 -1.32631941e-33] [-1.06105553e-32 -6.19030850e-10 4.05435035e-28] [ 1.27326663e-31 6.19030850e-10 -4.05594193e-28] [-1.69768884e-31 4.05679078e-28 -6.19030850e-10] [ 4.24422210e-32 -4.05534509e-28 6.19030850e-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] [-2.49348048e-31 -8.22318032e-32 5.81922640e-31] [-1.16716108e-31 4.24422210e-32 1.75074162e-31] [-1.61810968e-31 6.36633315e-32 -2.36084854e-31] [-4.50948598e-32 -3.18316658e-32 -4.32380127e-31] [-1.16716108e-31 1.08758191e-31 1.06105553e-32] [-6.89686091e-32 -6.89686091e-32 4.24422210e-32] [-6.10106927e-32 -6.36633315e-32 1.06105553e-32] [-4.24422210e-32 -1.79053120e-32 5.80927900e-31] [ 5.41606963e-10 5.41606963e-10 5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 5.41606963e-10 -5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 5.41606963e-10] [ 5.41606963e-10 5.41606963e-10 5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 5.41606963e-10 -5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 5.41606963e-10] [ 5.41606963e-10 5.41606963e-10 5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 5.41606963e-10 -5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 5.41606963e-10] [ 5.41606963e-10 5.41606963e-10 5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 5.41606963e-10 -5.41606963e-10] [-5.41606963e-10 -5.41606963e-10 -5.41606963e-10] [ 5.41606963e-10 -5.41606963e-10 5.41606963e-10] [-5.41606963e-10 5.41606963e-10 5.41606963e-10] [ 5.30527763e-33 2.94024210e-10 2.94024210e-10] [ 8.22318032e-32 -2.94024210e-10 2.94024210e-10] [-2.91790269e-32 2.94024210e-10 -2.94024210e-10] [ 3.71369434e-32 -2.94024210e-10 -2.94024210e-10] [ 2.94024210e-10 -1.92657203e-28 2.94024210e-10] [ 2.94024210e-10 1.92635981e-28 -2.94024210e-10] [-2.94024210e-10 -1.92678424e-28 2.94024210e-10] [-2.94024210e-10 1.92657203e-28 -2.94024210e-10] [ 2.94024210e-10 2.94024210e-10 -1.92657203e-28] [-2.94024210e-10 2.94024210e-10 -1.92588234e-28] [ 2.94024210e-10 -2.94024210e-10 1.92635981e-28] [-2.94024210e-10 -2.94024210e-10 1.92657203e-28] [ 6.30001718e-33 2.94024210e-10 2.94024210e-10] [ 3.71369434e-32 -2.94024210e-10 2.94024210e-10] [-1.59158329e-32 2.94024210e-10 -2.94024210e-10] [ 2.03921609e-32 -2.94024210e-10 -2.94024210e-10] [ 2.94024210e-10 -1.92657203e-28 2.94024210e-10] [ 2.94024210e-10 1.92667813e-28 -2.94024210e-10] [-2.94024210e-10 -1.92699645e-28 2.94024210e-10] [-2.94024210e-10 1.92667813e-28 -2.94024210e-10] [ 2.94024210e-10 2.94024210e-10 -1.92657203e-28] [-2.94024210e-10 2.94024210e-10 -1.92577623e-28] [ 2.94024210e-10 -2.94024210e-10 1.92614760e-28] [-2.94024210e-10 -2.94024210e-10 1.92667813e-28] [ 2.84466058e-42 2.94024210e-10 2.94024210e-10] [ 8.48844420e-32 -2.94024210e-10 2.94024210e-10] [-2.12211105e-32 2.94024210e-10 -2.94024210e-10] [-2.84466058e-42 -2.94024210e-10 -2.94024210e-10] [ 2.94024210e-10 -1.92657203e-28 2.94024210e-10] [ 2.94024210e-10 1.92678424e-28 -2.94024210e-10] [-2.94024210e-10 -1.92678424e-28 2.94024210e-10] [-2.94024210e-10 1.92678424e-28 -2.94024210e-10] [ 2.94024210e-10 2.94024210e-10 -1.92657203e-28] [-2.94024210e-10 2.94024210e-10 -1.92625371e-28] [ 2.94024210e-10 -2.94024210e-10 1.92625371e-28] [-2.94024210e-10 -2.94024210e-10 1.92646592e-28] [ 2.84466058e-42 2.94024210e-10 2.94024210e-10] [ 6.36633315e-32 -2.94024210e-10 2.94024210e-10] [-2.12211105e-32 2.94024210e-10 -2.94024210e-10] [ 4.24422210e-32 -2.94024210e-10 -2.94024210e-10] [ 2.94024210e-10 -1.92657203e-28 2.94024210e-10] [ 2.94024210e-10 1.92657203e-28 -2.94024210e-10] [-2.94024210e-10 -1.92689034e-28 2.94024210e-10] [-2.94024210e-10 1.92657203e-28 -2.94024210e-10] [ 2.94024210e-10 2.94024210e-10 -1.92657203e-28] [-2.94024210e-10 2.94024210e-10 -1.92593539e-28] [ 2.94024210e-10 -2.94024210e-10 1.92635981e-28] [-2.94024210e-10 -2.94024210e-10 1.92657203e-28]] stress = [ 9.33018960e-12 9.33018960e-12 9.33018960e-12 -3.53519804e-28 6.16057703e-34 -4.91531332e-50] energy per atom = -4.783847352073179 =============================================== ==== 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 15:47:53 -531.052091 2.245245 BFGS: 1 15:47:54 -531.482661 2.244040 BFGS: 2 15:47:55 -532.027998 2.236884 BFGS: 3 15:47:56 -532.484643 2.226042 BFGS: 4 15:47:57 -532.884870 2.212760 BFGS: 5 15:47:58 -533.247771 2.197820 BFGS: 6 15:47:58 -533.585166 2.181729 BFGS: 7 15:47:59 -533.904645 2.164828 BFGS: 8 15:48:00 -534.211236 2.147354 BFGS: 9 15:48:00 -534.508354 2.129470 BFGS: 10 15:48:01 -534.798374 2.111292 BFGS: 11 15:48:02 -535.082971 2.092906 BFGS: 12 15:48:03 -535.363352 2.074373 BFGS: 13 15:48:03 -535.640394 2.055736 BFGS: 14 15:48:04 -535.914739 2.037028 BFGS: 15 15:48:05 -536.186864 2.018274 BFGS: 16 15:48:05 -536.457121 1.999492 BFGS: 17 15:48:06 -536.725772 1.980693 BFGS: 18 15:48:06 -536.993011 1.961887 BFGS: 19 15:48:07 -537.258977 1.943080 BFGS: 20 15:48:08 -537.523770 1.924278 BFGS: 21 15:48:09 -537.787460 1.905482 BFGS: 22 15:48:09 -538.050090 1.886695 BFGS: 23 15:48:10 -538.311684 1.867917 BFGS: 24 15:48:12 -538.572250 1.849148 BFGS: 25 15:48:12 -538.831785 1.830388 BFGS: 26 15:48:13 -539.090272 1.811635 BFGS: 27 15:48:14 -539.347688 1.792888 BFGS: 28 15:48:15 -539.604003 1.774145 BFGS: 29 15:48:15 -539.859178 1.755405 BFGS: 30 15:48:16 -540.113174 1.736666 BFGS: 31 15:48:16 -540.365944 1.717925 BFGS: 32 15:48:17 -540.617439 1.699181 BFGS: 33 15:48:18 -540.867608 1.680430 BFGS: 34 15:48:19 -541.116396 1.661672 BFGS: 35 15:48:19 -541.363747 1.642903 BFGS: 36 15:48:20 -541.609605 1.624121 BFGS: 37 15:48:21 -541.853911 1.605324 BFGS: 38 15:48:21 -542.096606 1.586510 BFGS: 39 15:48:22 -542.337630 1.567676 BFGS: 40 15:48:22 -542.576923 1.548821 BFGS: 41 15:48:23 -542.814426 1.529942 BFGS: 42 15:48:23 -543.050078 1.511036 BFGS: 43 15:48:24 -543.283821 1.492103 BFGS: 44 15:48:24 -543.515594 1.473140 BFGS: 45 15:48:25 -543.745340 1.454145 BFGS: 46 15:48:25 -543.973001 1.435116 BFGS: 47 15:48:26 -544.198520 1.416051 BFGS: 48 15:48:27 -544.421841 1.396949 BFGS: 49 15:48:27 -544.642908 1.377808 BFGS: 50 15:48:28 -544.861669 1.358627 BFGS: 51 15:48:28 -545.078069 1.339403 BFGS: 52 15:48:29 -545.292057 1.320135 BFGS: 53 15:48:29 -545.503604 1.302197 BFGS: 54 15:48:31 -545.713326 1.289473 BFGS: 55 15:48:31 -545.921581 1.276698 BFGS: 56 15:48:32 -546.128296 1.263868 BFGS: 57 15:48:33 -546.333395 1.250981 BFGS: 58 15:48:33 -546.536811 1.238034 BFGS: 59 15:48:34 -546.738480 1.225025 BFGS: 60 15:48:35 -546.938343 1.211952 BFGS: 61 15:48:36 -547.136347 1.198813 BFGS: 62 15:48:37 -547.332444 1.185606 BFGS: 63 15:48:37 -547.526589 1.172329 BFGS: 64 15:48:38 -547.718743 1.158980 BFGS: 65 15:48:38 -547.908867 1.145560 BFGS: 66 15:48:39 -548.096929 1.132065 BFGS: 67 15:48:40 -548.282895 1.118496 BFGS: 68 15:48:41 -548.466738 1.104850 BFGS: 69 15:48:41 -548.648428 1.091127 BFGS: 70 15:48:42 -548.827939 1.077327 BFGS: 71 15:48:43 -549.005246 1.063447 BFGS: 72 15:48:43 -549.180325 1.049487 BFGS: 73 15:48:44 -549.353154 1.035447 BFGS: 74 15:48:44 -549.523709 1.021325 BFGS: 75 15:48:45 -549.691970 1.007121 BFGS: 76 15:48:45 -549.857915 0.992834 BFGS: 77 15:48:46 -550.021525 0.978464 BFGS: 78 15:48:46 -550.182780 0.964009 BFGS: 79 15:48:47 -550.341660 0.949470 BFGS: 80 15:48:48 -550.498146 0.934846 BFGS: 81 15:48:49 -550.652220 0.920135 BFGS: 82 15:48:50 -550.803864 0.905338 BFGS: 83 15:48:50 -550.953059 0.890454 BFGS: 84 15:48:51 -551.099787 0.875483 BFGS: 85 15:48:52 -551.244032 0.860423 BFGS: 86 15:48:52 -551.385776 0.845275 BFGS: 87 15:48:53 -551.525001 0.830038 BFGS: 88 15:48:54 -551.661690 0.814711 BFGS: 89 15:48:54 -551.795827 0.799294 BFGS: 90 15:48:55 -551.927395 0.783786 BFGS: 91 15:48:55 -552.056377 0.768188 BFGS: 92 15:48:56 -552.182757 0.752498 BFGS: 93 15:48:57 -552.306518 0.736716 BFGS: 94 15:48:57 -552.427643 0.720842 BFGS: 95 15:48:58 -552.546116 0.704875 BFGS: 96 15:48:59 -552.661922 0.688815 BFGS: 97 15:48:59 -552.775043 0.672662 BFGS: 98 15:49:00 -552.885464 0.656414 BFGS: 99 15:49:01 -552.993168 0.640071 BFGS: 100 15:49:02 -553.098139 0.623634 BFGS: 101 15:49:02 -553.200362 0.607102 BFGS: 102 15:49:03 -553.299820 0.590473 BFGS: 103 15:49:03 -553.396497 0.573749 BFGS: 104 15:49:04 -553.490376 0.556928 BFGS: 105 15:49:05 -553.581443 0.540009 BFGS: 106 15:49:05 -553.669680 0.522994 BFGS: 107 15:49:06 -553.755072 0.505880 BFGS: 108 15:49:06 -553.837603 0.488669 BFGS: 109 15:49:07 -553.917257 0.471358 BFGS: 110 15:49:08 -553.994017 0.453949 BFGS: 111 15:49:09 -554.067868 0.436440 BFGS: 112 15:49:10 -554.138793 0.418831 BFGS: 113 15:49:10 -554.206776 0.401122 BFGS: 114 15:49:11 -554.271802 0.383312 BFGS: 115 15:49:12 -554.333853 0.365402 BFGS: 116 15:49:13 -554.392915 0.347389 BFGS: 117 15:49:13 -554.448969 0.329275 BFGS: 118 15:49:15 -554.502002 0.311058 BFGS: 119 15:49:15 -554.551995 0.292738 BFGS: 120 15:49:16 -554.598934 0.274315 BFGS: 121 15:49:17 -554.642801 0.255789 BFGS: 122 15:49:17 -554.683580 0.237158 BFGS: 123 15:49:18 -554.721255 0.218423 BFGS: 124 15:49:18 -554.755810 0.199583 BFGS: 125 15:49:19 -554.787229 0.180638 BFGS: 126 15:49:20 -554.815495 0.161586 BFGS: 127 15:49:21 -554.840591 0.142429 BFGS: 128 15:49:21 -554.862502 0.123164 BFGS: 129 15:49:22 -554.881212 0.103793 BFGS: 130 15:49:23 -554.896704 0.084313 BFGS: 131 15:49:24 -554.908963 0.064725 BFGS: 132 15:49:24 -554.917972 0.045028 BFGS: 133 15:49:25 -554.923718 0.025220 BFGS: 134 15:49:26 -554.926186 0.005299 BFGS: 135 15:49:26 -554.926290 0.001192 BFGS: 136 15:49:27 -554.926291 0.001099 BFGS: 137 15:49:28 -554.926293 0.000159 BFGS: 138 15:49:28 -554.926293 0.000135 BFGS: 139 15:49:29 -554.926293 0.000026 BFGS: 140 15:49:29 -554.926293 0.000019 BFGS: 141 15:49:29 -554.926293 0.000000 BFGS: 142 15:49:30 -554.926293 0.000000 Minimization converged after 142 steps. Maximum force component: 5.680021141898973e-09 eV/Angstrom Maximum stress component: 1.747381468668398e-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 1.78228110e-34 0.00000000e+00] [2.74333733e-01 0.00000000e+00 1.34957838e-34] [1.00000000e+00 7.25666267e-01 3.63560088e-34] [1.00000000e+00 2.74333733e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 7.25666267e-01] [1.00000000e+00 1.86441071e-34 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 3.07627766e-34 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 0.00000000e+00 2.25666267e-01] [5.00000000e-01 9.32205353e-36 7.74333733e-01] [2.25666267e-01 5.00000000e-01 0.00000000e+00] [7.74333733e-01 5.00000000e-01 1.11864642e-34] [5.00000000e-01 2.25666267e-01 2.42373392e-34] [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 8.38984817e-35 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 0.00000000e+00 1.69537525e-01] [1.69537525e-01 1.30508749e-34 8.30462475e-01] [8.30462475e-01 0.00000000e+00 1.69537525e-01] [8.30462475e-01 8.38984817e-35 8.30462475e-01] [1.69537525e-01 1.69537525e-01 0.00000000e+00] [8.30462475e-01 1.69537525e-01 7.69069416e-35] [1.69537525e-01 8.30462475e-01 0.00000000e+00] [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 1.16525669e-34 3.30462475e-01] [3.30462475e-01 0.00000000e+00 6.69537525e-01] [3.30462475e-01 9.78815620e-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 0.00000000e+00] [3.30462475e-01 6.69537525e-01 2.51695445e-34] [6.69537525e-01 3.30462475e-01 0.00000000e+00] [3.30462475e-01 3.30462475e-01 2.79661606e-35]] cellpar = Cell([[10.329966132340402, -1.4912913244965516e-31, 5.8220593133323e-32], [-1.7177440925926763e-31, 10.329966132340402, 6.661340044579979e-19], [1.985400502636377e-32, 6.661340044580042e-19, 10.329966132340402]]) forces = [[ 2.37507262e-10 -8.48844420e-32 1.33861171e-42] [-2.37507262e-10 4.24422210e-32 8.48844420e-32] [-1.27326663e-31 2.37507262e-10 1.52945758e-29] [ 7.42738868e-32 -2.37507262e-10 -1.53370180e-29] [-3.18316658e-32 1.52733547e-29 2.37507262e-10] [ 1.16716108e-31 -1.52733547e-29 -2.37507262e-10] [ 2.37507262e-10 -2.12211105e-32 -6.36633315e-32] [-2.37507262e-10 2.12211105e-32 -1.33861171e-42] [-6.36633315e-32 2.37507262e-10 1.52096914e-29] [-1.06105552e-32 -2.37507262e-10 -1.53688497e-29] [-1.06105553e-32 1.52309125e-29 2.37507262e-10] [ 1.59158329e-31 -1.52839653e-29 -2.37507262e-10] [ 2.37507262e-10 -8.48844420e-32 -6.36633315e-32] [-2.37507262e-10 8.48844420e-32 5.30527763e-32] [-4.24422210e-32 2.37507262e-10 1.52733547e-29] [ 4.24422210e-32 -2.37507262e-10 -1.53370180e-29] [ 4.56484592e-43 1.53157969e-29 2.37507262e-10] [ 1.27326663e-31 -1.53157969e-29 -2.37507262e-10] [ 2.37507262e-10 -1.06105553e-31 -4.24422210e-32] [-2.37507262e-10 2.12211105e-32 4.24422210e-32] [-3.94944854e-42 2.37507262e-10 1.52309125e-29] [ 3.94944854e-42 -2.37507262e-10 -1.52945758e-29] [ 4.56484592e-43 1.52733547e-29 2.37507262e-10] [ 8.48844420e-32 -1.52733547e-29 -2.37507262e-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] [ 1.43242496e-31 1.27326663e-31 8.48844420e-32] [-9.54949973e-32 -5.30527763e-32 -4.77474986e-32] [ 9.54949973e-32 5.30527763e-32 -4.24422210e-32] [-1.08758191e-31 -1.22021385e-31 -1.27326663e-31] [ 8.42212823e-32 8.48844420e-32 -2.12211105e-32] [-1.59158329e-32 2.12211105e-32 1.16716108e-31] [ 5.27211964e-32 -2.12211105e-32 -7.95791644e-33] [ 1.06105553e-31 4.24422210e-32 -9.81476361e-32] [ 5.68002114e-09 5.68002114e-09 5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 5.68002114e-09 -5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 5.68002114e-09] [ 5.68002114e-09 5.68002114e-09 5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 5.68002114e-09 -5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 5.68002114e-09] [ 5.68002114e-09 5.68002114e-09 5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 5.68002114e-09 -5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 5.68002114e-09] [ 5.68002114e-09 5.68002114e-09 5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 5.68002114e-09 -5.68002114e-09] [-5.68002114e-09 -5.68002114e-09 -5.68002114e-09] [ 5.68002114e-09 -5.68002114e-09 5.68002114e-09] [-5.68002114e-09 5.68002114e-09 5.68002114e-09] [ 2.12211105e-32 1.50390313e-10 1.50390313e-10] [ 2.78985011e-42 -1.50390313e-10 1.50390313e-10] [-2.78985011e-42 1.50390313e-10 -1.50390313e-10] [-4.24422210e-32 -1.50390313e-10 -1.50390313e-10] [ 1.50390313e-10 9.69800868e-30 1.50390313e-10] [ 1.50390313e-10 -9.65556646e-30 -1.50390313e-10] [-1.50390313e-10 9.78289312e-30 1.50390313e-10] [-1.50390313e-10 -9.78289312e-30 -1.50390313e-10] [ 1.50390313e-10 1.50390313e-10 9.74045090e-30] [-1.50390313e-10 1.50390313e-10 9.74045090e-30] [ 1.50390313e-10 -1.50390313e-10 -9.69800868e-30] [-1.50390313e-10 -1.50390313e-10 -9.78289312e-30] [ 6.36633315e-32 1.50390313e-10 1.50390313e-10] [ 4.24422210e-32 -1.50390313e-10 1.50390313e-10] [ 4.24422210e-32 1.50390313e-10 -1.50390313e-10] [-4.24422210e-32 -1.50390313e-10 -1.50390313e-10] [ 1.50390313e-10 9.76167201e-30 1.50390313e-10] [ 1.50390313e-10 -9.65556646e-30 -1.50390313e-10] [-1.50390313e-10 9.74045090e-30 1.50390313e-10] [-1.50390313e-10 -9.78289312e-30 -1.50390313e-10] [ 1.50390313e-10 1.50390313e-10 9.80411423e-30] [-1.50390313e-10 1.50390313e-10 9.74045090e-30] [ 1.50390313e-10 -1.50390313e-10 -9.69800868e-30] [-1.50390313e-10 -1.50390313e-10 -9.78289312e-30] [ 4.24422210e-32 1.50390313e-10 1.50390313e-10] [ 4.24422210e-32 -1.50390313e-10 1.50390313e-10] [ 4.24422210e-32 1.50390313e-10 -1.50390313e-10] [-4.24422210e-32 -1.50390313e-10 -1.50390313e-10] [ 1.50390313e-10 9.74045090e-30 1.50390313e-10] [ 1.50390313e-10 -9.65556646e-30 -1.50390313e-10] [-1.50390313e-10 9.74045090e-30 1.50390313e-10] [-1.50390313e-10 -9.78289312e-30 -1.50390313e-10] [ 1.50390313e-10 1.50390313e-10 9.71922979e-30] [-1.50390313e-10 1.50390313e-10 9.74045090e-30] [ 1.50390313e-10 -1.50390313e-10 -9.67678757e-30] [-1.50390313e-10 -1.50390313e-10 -9.78289312e-30] [ 1.27326663e-31 1.50390313e-10 1.50390313e-10] [ 2.78985011e-42 -1.50390313e-10 1.50390313e-10] [-2.78985011e-42 1.50390313e-10 -1.50390313e-10] [-4.24422210e-32 -1.50390313e-10 -1.50390313e-10] [ 1.50390313e-10 9.69800868e-30 1.50390313e-10] [ 1.50390313e-10 -9.65556646e-30 -1.50390313e-10] [-1.50390313e-10 9.78289312e-30 1.50390313e-10] [-1.50390313e-10 -9.78289312e-30 -1.50390313e-10] [ 1.50390313e-10 1.50390313e-10 9.78289312e-30] [-1.50390313e-10 1.50390313e-10 9.74045090e-30] [ 1.50390313e-10 -1.50390313e-10 -9.69800868e-30] [-1.50390313e-10 -1.50390313e-10 -9.78289312e-30]] stress = [ 1.74738147e-10 1.74738147e-10 1.74738147e-10 2.40353072e-27 -6.71643584e-60 1.50766788e-58] energy per atom = -4.783847352073158 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0