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 16:15:21 -114.205976 1.5328 BFGS: 1 16:15:22 -114.343209 0.5117 BFGS: 2 16:15:22 -114.362030 0.3694 BFGS: 3 16:15:22 -114.368605 0.3755 BFGS: 4 16:15:22 -114.374843 0.3740 BFGS: 5 16:15:22 -114.386875 0.3405 BFGS: 6 16:15:22 -114.400450 0.2968 BFGS: 7 16:15:22 -114.413275 0.2765 BFGS: 8 16:15:22 -114.424266 0.1992 BFGS: 9 16:15:22 -114.431192 0.1131 BFGS: 10 16:15:22 -114.432509 0.1052 BFGS: 11 16:15:22 -114.433487 0.0937 BFGS: 12 16:15:22 -114.434147 0.0812 BFGS: 13 16:15:22 -114.435107 0.0581 BFGS: 14 16:15:22 -114.436137 0.0690 BFGS: 15 16:15:22 -114.437000 0.0523 BFGS: 16 16:15:22 -114.437399 0.0259 BFGS: 17 16:15:22 -114.437522 0.0229 BFGS: 18 16:15:22 -114.437566 0.0227 BFGS: 19 16:15:22 -114.437603 0.0224 BFGS: 20 16:15:22 -114.437658 0.0214 BFGS: 21 16:15:22 -114.437753 0.0291 BFGS: 22 16:15:22 -114.437890 0.0329 BFGS: 23 16:15:22 -114.438013 0.0226 BFGS: 24 16:15:22 -114.438065 0.0085 BFGS: 25 16:15:22 -114.438074 0.0073 BFGS: 26 16:15:22 -114.438076 0.0070 BFGS: 27 16:15:22 -114.438080 0.0065 BFGS: 28 16:15:22 -114.438089 0.0056 BFGS: 29 16:15:22 -114.438104 0.0083 BFGS: 30 16:15:22 -114.438122 0.0080 BFGS: 31 16:15:22 -114.438132 0.0040 BFGS: 32 16:15:22 -114.438135 0.0008 BFGS: 33 16:15:22 -114.438135 0.0001 BFGS: 34 16:15:22 -114.438135 0.0000 BFGS: 35 16:15:22 -114.438135 0.0000 BFGS: 36 16:15:22 -114.438135 0.0000 BFGS: 37 16:15:22 -114.438135 0.0000 BFGS: 38 16:15:22 -114.438135 0.0000 Minimization converged after 38 steps. Maximum force component: 2.862926943899144e-09 eV/Angstrom Maximum stress component: 1.600665081235679e-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 1.69597554e-34 8.74060098e-01] [5.55246288e-01 5.00000000e-01 1.25939902e-01] [4.44753712e-01 5.00000000e-01 8.74060098e-01] [5.56866032e-01 1.31909208e-34 3.47947000e-01] [4.43133968e-01 9.42208632e-35 6.52053000e-01] [5.68660321e-02 5.00000000e-01 3.47947000e-01] [9.43133968e-01 5.00000000e-01 6.52053000e-01] [2.14396643e-01 2.44974244e-34 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 1.13065036e-34 4.18285642e-01] [2.73245460e-01 5.65325179e-35 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, 3.609863168602282e-22, -0.0254686511353955], [-6.997043434504636e-22, 2.555073631181638, 2.3923562840565243e-19], [0.4874294144025938, 3.9213756694431525e-19, 4.106491693469701]]) forces = [[ 4.21861277e-10 1.37043237e-28 1.43431139e-09] [-4.21861277e-10 -1.37043237e-28 -1.43431139e-09] [ 4.21861277e-10 1.37043237e-28 1.43431139e-09] [-4.21861277e-10 -1.37043237e-28 -1.43431139e-09] [ 2.86292694e-09 2.23157877e-28 2.32854805e-09] [-2.86292694e-09 -2.23157877e-28 -2.32854805e-09] [ 2.86292694e-09 2.23157877e-28 2.32854805e-09] [-2.86292694e-09 -2.23157877e-28 -2.32854805e-09] [-1.06407995e-10 -4.49124362e-29 -4.70162261e-10] [ 1.06407995e-10 4.49124362e-29 4.70162261e-10] [-1.06407995e-10 -4.49124362e-29 -4.70162261e-10] [ 1.06407995e-10 4.49124362e-29 4.70162261e-10] [ 1.22435319e-09 2.95362645e-29 3.05458075e-10] [-1.22435319e-09 -2.92843147e-29 -3.05458075e-10] [ 1.22435319e-09 2.92843147e-29 3.05458075e-10] [-1.22435319e-09 -2.95362645e-29 -3.05458075e-10]] stress = [5.03792649e-11 1.60066508e-10 1.15888677e-10 3.77234946e-32 1.35899529e-10 1.06424063e-32] energy per atom = -7.152383417342854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0