element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:55:18 -307.174044 0.587601 BFGS: 1 14:55:18 -307.212202 0.281364 BFGS: 2 14:55:18 -307.219272 0.271883 BFGS: 3 14:55:18 -307.225698 0.261949 BFGS: 4 14:55:18 -307.229369 0.254059 BFGS: 5 14:55:18 -307.234933 0.235962 BFGS: 6 14:55:18 -307.243796 0.197388 BFGS: 7 14:55:18 -307.253601 0.191752 BFGS: 8 14:55:18 -307.262564 0.163671 BFGS: 9 14:55:18 -307.268338 0.072696 BFGS: 10 14:55:18 -307.269457 0.038972 BFGS: 11 14:55:18 -307.270423 0.059288 BFGS: 12 14:55:18 -307.271195 0.062607 BFGS: 13 14:55:18 -307.272053 0.039410 BFGS: 14 14:55:19 -307.272382 0.025063 BFGS: 15 14:55:19 -307.272471 0.026878 BFGS: 16 14:55:19 -307.272526 0.027231 BFGS: 17 14:55:19 -307.272660 0.026535 BFGS: 18 14:55:19 -307.272917 0.027050 BFGS: 19 14:55:19 -307.273328 0.028978 BFGS: 20 14:55:19 -307.273685 0.019918 BFGS: 21 14:55:19 -307.273816 0.006664 BFGS: 22 14:55:19 -307.273832 0.000843 BFGS: 23 14:55:19 -307.273832 0.000069 BFGS: 24 14:55:19 -307.273832 0.000019 BFGS: 25 14:55:19 -307.273832 0.000006 BFGS: 26 14:55:19 -307.273832 0.000001 BFGS: 27 14:55:19 -307.273832 0.000000 BFGS: 28 14:55:19 -307.273832 0.000000 Minimization converged after 28 steps. Maximum force component: 1.568265517448709e-09 eV/Angstrom Maximum stress component: 9.299827070557513e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.39228326e-31 6.78456652e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [4.40996823e-31 8.81993647e-31 6.72619048e-01] [0.00000000e+00 3.61843547e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [4.86578808e-31 9.04608869e-31 7.08333333e-01] [0.00000000e+00 3.84458769e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [4.82845860e-31 9.95069756e-31 7.67857143e-01] [0.00000000e+00 2.93997882e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [6.27166478e-31 1.17599153e-30 8.03571429e-01] [0.00000000e+00 1.92229385e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [6.36256073e-31 1.31168286e-30 9.10714286e-01] [0.00000000e+00 1.10249206e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [6.14343934e-31 1.13076109e-30 9.46428571e-01] [0.00000000e+00 7.06725679e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5173811121176666, -1.9354553467195365e-19, 8.24062733292756e-18], [-1.2586905560588333, 2.1801159941010235, 2.504473970379696e-17], [1.4206241376255432e-16, 5.801218335938459e-16, 43.164094489599925]]) forces = [[-2.04303635e-27 -8.34095745e-27 -6.20653455e-10] [ 2.04215375e-27 8.34191290e-27 6.20653455e-10] [-2.04237440e-27 -8.34114854e-27 -6.20653455e-10] [ 2.04193310e-27 8.34248617e-27 6.20653455e-10] [-2.04215375e-27 -8.34172181e-27 -6.20653455e-10] [ 2.04198826e-27 8.34210399e-27 6.20653455e-10] [-1.71381217e-27 -7.00032871e-27 -5.20789930e-10] [ 1.71320537e-27 6.99918217e-27 5.20789930e-10] [-1.71370184e-27 -7.00032871e-27 -5.20789930e-10] [ 1.71364668e-27 6.99908663e-27 5.20789930e-10] [-1.71392249e-27 -7.00013762e-27 -5.20789930e-10] [ 1.71370184e-27 6.99918217e-27 5.20789930e-10] [-8.67741684e-28 -3.54566832e-27 -2.63787806e-10] [ 8.67741684e-28 3.54566832e-27 2.63787806e-10] [-8.68072662e-28 -3.54509505e-27 -2.63787806e-10] [ 8.67755475e-28 3.54566832e-27 2.63787806e-10] [-8.68072662e-28 -3.54509505e-27 -2.63787806e-10] [ 8.68017499e-28 3.54547723e-27 2.63787806e-10] [ 2.05031098e-27 8.37149658e-27 6.22897289e-10] [-2.05024202e-27 -8.37168767e-27 -6.22897289e-10] [ 2.05033856e-27 8.37173544e-27 6.22897289e-10] [-2.05028339e-27 -8.37173544e-27 -6.22897289e-10] [ 2.05031098e-27 8.37168767e-27 6.22897289e-10] [-2.05042130e-27 -8.37111440e-27 -6.22897289e-10] [ 5.16161290e-27 2.10779312e-26 1.56826552e-09] [-5.16106127e-27 -2.10781222e-26 -1.56826552e-09] [ 5.16034415e-27 2.10781222e-26 1.56826552e-09] [-5.16161290e-27 -2.10779312e-26 -1.56826552e-09] [ 5.16161290e-27 2.10779312e-26 1.56826552e-09] [-5.16106127e-27 -2.10781222e-26 -1.56826552e-09] [ 4.44709022e-27 1.81593633e-26 1.35116570e-09] [-4.44725571e-27 -1.81595544e-26 -1.35116570e-09] [ 4.44714538e-27 1.81593633e-26 1.35116570e-09] [-4.44720055e-27 -1.81595544e-26 -1.35116570e-09] [ 4.44709022e-27 1.81593633e-26 1.35116570e-09] [-4.44742120e-27 -1.81595544e-26 -1.35116570e-09] [-3.31305055e-27 -1.35293781e-26 -1.00664218e-09] [ 3.31346427e-27 1.35290914e-26 1.00664218e-09] [-3.31292643e-27 -1.35292586e-26 -1.00664218e-09] [ 3.31340911e-27 1.35289959e-26 1.00664218e-09] [-3.31303676e-27 -1.35291870e-26 -1.00664218e-09] [ 3.31351943e-27 1.35291870e-26 1.00664218e-09]] stress = [-9.29982707e-11 -9.29982707e-11 -7.31322712e-11 2.92298581e-26 -4.62227093e-26 2.93342205e-26] energy per atom = -7.316043623505676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0