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 16:29:53 -113.449195 7.3773 BFGS: 1 16:29:53 -115.011820 1.3808 BFGS: 2 16:29:53 -115.181798 0.6248 BFGS: 3 16:29:53 -115.207756 0.6251 BFGS: 4 16:29:53 -115.223895 0.6028 BFGS: 5 16:29:53 -115.277240 0.5207 BFGS: 6 16:29:53 -115.326292 0.4374 BFGS: 7 16:29:54 -115.370868 0.3766 BFGS: 8 16:29:54 -115.409964 0.3419 BFGS: 9 16:29:54 -115.442636 0.2877 BFGS: 10 16:29:54 -115.468159 0.2204 BFGS: 11 16:29:54 -115.485992 0.1544 BFGS: 12 16:29:54 -115.495697 0.1240 BFGS: 13 16:29:54 -115.497564 0.1056 BFGS: 14 16:29:54 -115.497920 0.1060 BFGS: 15 16:29:54 -115.500363 0.0765 BFGS: 16 16:29:54 -115.501259 0.0479 BFGS: 17 16:29:54 -115.501590 0.0520 BFGS: 18 16:29:54 -115.501663 0.0500 BFGS: 19 16:29:54 -115.501777 0.0454 BFGS: 20 16:29:54 -115.502016 0.0424 BFGS: 21 16:29:54 -115.502532 0.0745 BFGS: 22 16:29:54 -115.503423 0.0994 BFGS: 23 16:29:54 -115.504439 0.0880 BFGS: 24 16:29:54 -115.505003 0.0404 BFGS: 25 16:29:54 -115.505116 0.0071 BFGS: 26 16:29:54 -115.505123 0.0005 BFGS: 27 16:29:54 -115.505123 0.0002 BFGS: 28 16:29:54 -115.505123 0.0000 BFGS: 29 16:29:54 -115.505123 0.0000 BFGS: 30 16:29:54 -115.505123 0.0000 BFGS: 31 16:29:54 -115.505123 0.0000 BFGS: 32 16:29:54 -115.505123 0.0000 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 16:29:59 -109.236822 7.4440 BFGS: 1 16:29:59 -111.815644 0.8800 BFGS: 2 16:29:59 -111.868201 0.3020 BFGS: 3 16:29:59 -111.885611 0.2466 BFGS: 4 16:29:59 -111.896317 0.2718 BFGS: 5 16:29:59 -111.903300 0.3171 BFGS: 6 16:29:59 -111.907305 0.3395 BFGS: 7 16:29:59 -111.912603 0.3355 BFGS: 8 16:29:59 -111.920304 0.2766 BFGS: 9 16:29:59 -111.927868 0.2078 BFGS: 10 16:29:59 -111.932141 0.0933 BFGS: 11 16:29:59 -111.932774 0.0822 BFGS: 12 16:29:59 -111.932939 0.0771 BFGS: 13 16:29:59 -111.933149 0.0711 BFGS: 14 16:29:59 -111.933739 0.0709 BFGS: 15 16:29:59 -111.934911 0.1111 BFGS: 16 16:29:59 -111.936813 0.1297 BFGS: 17 16:29:59 -111.938505 0.0913 BFGS: 18 16:29:59 -111.939155 0.0290 BFGS: 19 16:29:59 -111.939239 0.0026 BFGS: 20 16:29:59 -111.939242 0.0001 BFGS: 21 16:29:59 -111.939242 0.0000 BFGS: 22 16:29:59 -111.939242 0.0000 BFGS: 23 16:29:59 -111.939242 0.0000 BFGS: 24 16:29:59 -111.939242 0.0000 BFGS: 25 16:29:59 -111.939242 0.0000 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