element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 19:28:38 -113.449195 7.377345 BFGS: 1 19:28:39 -115.011820 1.380769 BFGS: 2 19:28:39 -115.181798 0.624815 BFGS: 3 19:28:39 -115.207756 0.625075 BFGS: 4 19:28:39 -115.223895 0.602783 BFGS: 5 19:28:39 -115.277240 0.520680 BFGS: 6 19:28:39 -115.326292 0.437358 BFGS: 7 19:28:39 -115.370868 0.376630 BFGS: 8 19:28:39 -115.409964 0.341927 BFGS: 9 19:28:39 -115.442636 0.287749 BFGS: 10 19:28:39 -115.468159 0.220414 BFGS: 11 19:28:39 -115.485992 0.154400 BFGS: 12 19:28:39 -115.495697 0.123997 BFGS: 13 19:28:40 -115.497564 0.105574 BFGS: 14 19:28:40 -115.497920 0.106032 BFGS: 15 19:28:40 -115.500363 0.076528 BFGS: 16 19:28:40 -115.501259 0.047934 BFGS: 17 19:28:40 -115.501590 0.051954 BFGS: 18 19:28:40 -115.501663 0.049954 BFGS: 19 19:28:40 -115.501777 0.045423 BFGS: 20 19:28:40 -115.502016 0.042443 BFGS: 21 19:28:40 -115.502532 0.074541 BFGS: 22 19:28:40 -115.503423 0.099414 BFGS: 23 19:28:40 -115.504439 0.087959 BFGS: 24 19:28:40 -115.505003 0.040361 BFGS: 25 19:28:40 -115.505116 0.007084 BFGS: 26 19:28:41 -115.505123 0.000539 BFGS: 27 19:28:41 -115.505123 0.000165 BFGS: 28 19:28:41 -115.505123 0.000043 BFGS: 29 19:28:41 -115.505123 0.000004 BFGS: 30 19:28:41 -115.505123 0.000001 BFGS: 31 19:28:41 -115.505123 0.000000 BFGS: 32 19:28:41 -115.505123 0.000000 Minimization converged after 32 steps. Maximum force component: 7.250564593164202e-09 eV/Angstrom Maximum stress component: 1.6547129535575418e-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'] basis = [[0.25 0.25 0.16591816] [0.75 0.75 0.16591816] [0.75 0.25 0.83408184] [0.25 0.75 0.83408184] [0.75 0.75 0.83408184] [0.25 0.25 0.83408184] [0.25 0.75 0.16591816] [0.75 0.25 0.16591816] [1. 0.85385286 0.67743339] [1. 0.14614714 0.67743339] [1. 0.85385286 0.32256661] [1. 0.14614714 0.32256661] [0.5 0.35385286 0.67743339] [0.5 0.64614714 0.67743339] [0.5 0.35385286 0.32256661] [0.5 0.64614714 0.32256661]] cellpar = Cell([[4.7689467448755805, 7.970460528808506e-38, 0.0], [-1.6676507320505836e-36, 5.411717214642389, 0.0], [0.0, 0.0, 4.403131443097255]]) forces = [[-8.22215291e-68 2.66818259e-31 7.25056459e-09] [ 0.00000000e+00 0.00000000e+00 7.25056459e-09] [-4.11107646e-68 1.33409129e-31 -7.25056459e-09] [ 0.00000000e+00 0.00000000e+00 -7.25056459e-09] [-1.23332294e-67 4.00227388e-31 -7.25056459e-09] [-8.22215291e-68 2.66818259e-31 -7.25056459e-09] [ 0.00000000e+00 0.00000000e+00 7.25056459e-09] [ 0.00000000e+00 0.00000000e+00 7.25056459e-09] [ 8.81727105e-32 -1.47677980e-09 -8.75320177e-10] [-4.55077900e-46 1.47677980e-09 -8.75320177e-10] [ 4.55077900e-46 -1.47677980e-09 8.75320177e-10] [ 2.35127228e-31 1.47677980e-09 8.75320177e-10] [ 4.55077900e-46 -1.47677980e-09 -8.75320177e-10] [-4.55077900e-46 1.47677980e-09 -8.75320177e-10] [ 4.55077900e-46 -1.47677980e-09 8.75320177e-10] [-4.55077900e-46 1.47677980e-09 8.75320177e-10]] stress = [ 1.39767464e-10 -4.58795764e-11 -1.65471295e-10 0.00000000e+00 0.00000000e+00 6.12761252e-47] energy per atom = -7.219070187980293 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 19:29:28 -109.236822 7.444006 BFGS: 1 19:29:28 -111.815644 0.879997 BFGS: 2 19:29:28 -111.868201 0.301977 BFGS: 3 19:29:28 -111.885611 0.246585 BFGS: 4 19:29:28 -111.896317 0.271755 BFGS: 5 19:29:28 -111.903300 0.317149 BFGS: 6 19:29:28 -111.907305 0.339534 BFGS: 7 19:29:28 -111.912603 0.335504 BFGS: 8 19:29:28 -111.920304 0.276637 BFGS: 9 19:29:28 -111.927868 0.207773 BFGS: 10 19:29:28 -111.932141 0.093337 BFGS: 11 19:29:28 -111.932774 0.082224 BFGS: 12 19:29:28 -111.932939 0.077123 BFGS: 13 19:29:29 -111.933149 0.071086 BFGS: 14 19:29:29 -111.933739 0.070892 BFGS: 15 19:29:29 -111.934911 0.111066 BFGS: 16 19:29:29 -111.936813 0.129704 BFGS: 17 19:29:29 -111.938505 0.091316 BFGS: 18 19:29:29 -111.939155 0.029043 BFGS: 19 19:29:29 -111.939239 0.002647 BFGS: 20 19:29:29 -111.939242 0.000135 BFGS: 21 19:29:29 -111.939242 0.000021 BFGS: 22 19:29:29 -111.939242 0.000001 BFGS: 23 19:29:29 -111.939242 0.000000 BFGS: 24 19:29:29 -111.939242 0.000000 BFGS: 25 19:29:29 -111.939242 0.000000 Minimization converged after 25 steps. Maximum force component: 2.2669237598194063e-09 eV/Angstrom Maximum stress component: 1.0424590646134718e-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'] basis = [[2.50000000e-01 2.50000000e-01 1.10177385e-01] [7.50000000e-01 7.50000000e-01 1.10177385e-01] [7.50000000e-01 2.50000000e-01 8.89822615e-01] [2.50000000e-01 7.50000000e-01 8.89822615e-01] [7.50000000e-01 7.50000000e-01 8.89822615e-01] [2.50000000e-01 2.50000000e-01 8.89822615e-01] [2.50000000e-01 7.50000000e-01 1.10177385e-01] [7.50000000e-01 2.50000000e-01 1.10177385e-01] [9.03851199e-17 1.32447771e-01 8.14292949e-01] [9.03851199e-17 8.67552229e-01 8.14292949e-01] [9.03851199e-17 1.32447771e-01 1.85707051e-01] [9.03851199e-17 8.67552229e-01 1.85707051e-01] [5.00000000e-01 6.32447771e-01 8.14292949e-01] [5.00000000e-01 3.67552229e-01 8.14292949e-01] [5.00000000e-01 6.32447771e-01 1.85707051e-01] [5.00000000e-01 3.67552229e-01 1.85707051e-01]] cellpar = Cell([[4.82858003668555, 1.2581301464964599e-36, 0.0], [-6.990356919788621e-37, 5.5332240674046425, 0.0], [0.0, 0.0, 6.7637024980681835]]) forces = [[-2.38067376e-31 -6.20306054e-68 -3.46711104e-10] [-4.76134752e-31 1.36404505e-31 -3.46711104e-10] [-3.44651205e-68 2.72809009e-31 3.46711104e-10] [-4.76134752e-31 -4.09213514e-31 3.46711104e-10] [ 0.00000000e+00 0.00000000e+00 3.46711104e-10] [ 0.00000000e+00 0.00000000e+00 3.46711104e-10] [ 6.89302411e-68 -5.45618018e-31 -3.46711104e-10] [-7.14202129e-31 2.04606757e-31 -3.46711104e-10] [ 2.86390105e-46 -2.26692376e-09 9.30339014e-10] [-2.86390105e-46 2.26692376e-09 9.30339014e-10] [ 9.52269505e-31 -2.26692376e-09 -9.30339014e-10] [-4.76134752e-31 2.26692376e-09 -9.30339014e-10] [ 2.86390105e-46 -2.26692376e-09 9.30339014e-10] [-2.86390105e-46 2.26692376e-09 9.30339014e-10] [ 9.52269505e-31 -2.26692376e-09 -9.30339014e-10] [-9.52269505e-31 2.26692376e-09 -9.30339014e-10]] stress = [6.06348481e-11 1.04245906e-10 6.31700003e-11 0.00000000e+00 0.00000000e+00 3.69073408e-33] energy per atom = -6.99620264064645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1