element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:23:43 -114.205976 1.532785 BFGS: 1 16:23:43 -114.343209 0.511699 BFGS: 2 16:23:43 -114.362030 0.369440 BFGS: 3 16:23:43 -114.368605 0.375520 BFGS: 4 16:23:43 -114.374843 0.373956 BFGS: 5 16:23:43 -114.386875 0.340466 BFGS: 6 16:23:43 -114.400450 0.296813 BFGS: 7 16:23:43 -114.413275 0.276483 BFGS: 8 16:23:43 -114.424266 0.199248 BFGS: 9 16:23:43 -114.431192 0.113062 BFGS: 10 16:23:43 -114.432509 0.105183 BFGS: 11 16:23:44 -114.433487 0.093707 BFGS: 12 16:23:44 -114.434147 0.081241 BFGS: 13 16:23:44 -114.435107 0.058081 BFGS: 14 16:23:44 -114.436137 0.069039 BFGS: 15 16:23:44 -114.437000 0.052318 BFGS: 16 16:23:44 -114.437399 0.025939 BFGS: 17 16:23:45 -114.437522 0.022859 BFGS: 18 16:23:45 -114.437566 0.022745 BFGS: 19 16:23:45 -114.437603 0.022383 BFGS: 20 16:23:45 -114.437658 0.021419 BFGS: 21 16:23:45 -114.437753 0.029128 BFGS: 22 16:23:46 -114.437890 0.032939 BFGS: 23 16:23:46 -114.438013 0.022563 BFGS: 24 16:23:46 -114.438065 0.008465 BFGS: 25 16:23:47 -114.438074 0.007343 BFGS: 26 16:23:47 -114.438076 0.006983 BFGS: 27 16:23:47 -114.438080 0.006496 BFGS: 28 16:23:47 -114.438089 0.005557 BFGS: 29 16:23:48 -114.438104 0.008324 BFGS: 30 16:23:48 -114.438122 0.008008 BFGS: 31 16:23:48 -114.438132 0.003962 BFGS: 32 16:23:48 -114.438135 0.000781 BFGS: 33 16:23:49 -114.438135 0.000052 BFGS: 34 16:23:49 -114.438135 0.000014 BFGS: 35 16:23:49 -114.438135 0.000003 BFGS: 36 16:23:49 -114.438135 0.000000 BFGS: 37 16:23:49 -114.438135 0.000000 BFGS: 38 16:23:49 -114.438135 0.000000 Minimization converged after 38 steps. Maximum force component: 2.8627853293343122e-09 eV/Angstrom Maximum stress component: 1.6006722045505164e-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 = [[5.52462882e-02 0.00000000e+00 1.25939902e-01] [9.44753712e-01 3.76883453e-35 8.74060098e-01] [5.55246288e-01 5.00000000e-01 1.25939902e-01] [4.44753712e-01 5.00000000e-01 8.74060098e-01] [5.56866032e-01 0.00000000e+00 3.47947000e-01] [4.43133968e-01 0.00000000e+00 6.52053000e-01] [5.68660321e-02 5.00000000e-01 3.47947000e-01] [9.43133968e-01 5.00000000e-01 6.52053000e-01] [2.14396643e-01 1.88441726e-35 9.45704449e-01] [7.85603357e-01 0.00000000e+00 5.42955513e-02] [7.14396643e-01 5.00000000e-01 9.45704449e-01] [2.85603357e-01 5.00000000e-01 5.42955513e-02] [7.26754540e-01 0.00000000e+00 4.18285642e-01] [2.73245460e-01 0.00000000e+00 5.81714358e-01] [2.26754540e-01 5.00000000e-01 4.18285642e-01] [7.73245460e-01 5.00000000e-01 5.81714358e-01]] cellpar = Cell([[9.028422485787596, 4.256951875386955e-22, -0.025468651135383765], [3.6412219427251795e-22, 2.555073631181639, -2.0510974635009238e-19], [0.4874294144025869, -3.2549211971672885e-19, 4.106491693469701]]) forces = [[ 4.21765403e-10 -1.14727084e-28 1.43415179e-09] [-4.21765403e-10 1.14223184e-28 -1.43415179e-09] [ 4.21765403e-10 -1.12711486e-28 1.43415179e-09] [-4.21765403e-10 1.13215386e-28 -1.43415179e-09] [ 2.86278533e-09 -1.85028029e-28 2.32860529e-09] [-2.86278533e-09 1.85028029e-28 -2.32860529e-09] [ 2.86278533e-09 -1.85028029e-28 2.32860529e-09] [-2.86278533e-09 1.85028029e-28 -2.32860529e-09] [-1.06369494e-10 3.72666226e-29 -4.70052679e-10] [ 1.06369494e-10 -3.72666226e-29 4.70052679e-10] [-1.06369494e-10 3.72666226e-29 -4.70052679e-10] [ 1.06369494e-10 -3.72666226e-29 4.70052679e-10] [ 1.22438183e-09 -2.44269786e-29 3.05533046e-10] [-1.22438183e-09 2.44269786e-29 -3.05533046e-10] [ 1.22438183e-09 -2.44269786e-29 3.05533046e-10] [-1.22438183e-09 2.44269786e-29 -3.05533046e-10]] stress = [ 5.03927472e-11 1.60067220e-10 1.15888178e-10 -1.96307247e-32 1.35896940e-10 -5.54015800e-33] energy per atom = -7.152383417342856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0