element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 12:37:28 -23.092797 21.531871 BFGS: 1 12:37:28 -26.176798 20.100014 BFGS: 2 12:37:28 -28.832824 18.846428 BFGS: 3 12:37:28 -31.390743 17.215921 BFGS: 4 12:37:28 -33.734667 16.071254 BFGS: 5 12:37:28 -35.843318 14.834452 BFGS: 6 12:37:28 -37.809812 13.832071 BFGS: 7 12:37:28 -39.592280 12.756863 BFGS: 8 12:37:28 -41.231680 11.791307 BFGS: 9 12:37:28 -42.730260 10.861281 BFGS: 10 12:37:28 -44.100626 10.015224 BFGS: 11 12:37:28 -45.411257 9.921578 BFGS: 12 12:37:28 -46.708936 9.936664 BFGS: 13 12:37:28 -48.010685 9.907021 BFGS: 14 12:37:28 -49.303593 9.871560 BFGS: 15 12:37:28 -50.585566 9.816469 BFGS: 16 12:37:28 -51.860053 9.737598 BFGS: 17 12:37:28 -53.127635 9.634951 BFGS: 18 12:37:28 -54.384127 9.508391 BFGS: 19 12:37:28 -55.623695 9.356099 BFGS: 20 12:37:28 -56.846371 9.169109 BFGS: 21 12:37:28 -58.057206 8.921352 BFGS: 22 12:37:28 -59.253789 8.566220 BFGS: 23 12:37:28 -60.420154 8.042583 BFGS: 24 12:37:28 -61.517566 7.278653 BFGS: 25 12:37:28 -62.486956 6.187602 BFGS: 26 12:37:28 -63.265888 4.729648 BFGS: 27 12:37:28 -63.807716 2.949936 BFGS: 28 12:37:28 -64.070825 0.976427 BFGS: 29 12:37:28 -64.095188 1.099413 BFGS: 30 12:37:28 -64.098707 1.156912 BFGS: 31 12:37:28 -64.104581 0.480190 BFGS: 32 12:37:28 -64.106157 0.255087 BFGS: 33 12:37:28 -64.107314 0.169408 BFGS: 34 12:37:28 -64.107544 0.103380 BFGS: 35 12:37:28 -64.107696 0.066978 BFGS: 36 12:37:29 -64.107819 0.055894 BFGS: 37 12:37:29 -64.107874 0.051630 BFGS: 38 12:37:29 -64.107920 0.051416 BFGS: 39 12:37:29 -64.107945 0.056145 BFGS: 40 12:37:29 -64.107974 0.058816 BFGS: 41 12:37:29 -64.107982 0.055784 BFGS: 42 12:37:29 -64.107988 0.048746 BFGS: 43 12:37:29 -64.107989 0.048072 BFGS: 44 12:37:29 -64.107991 0.047894 BFGS: 45 12:37:29 -64.107991 0.048163 BFGS: 46 12:37:29 -64.107994 0.048377 BFGS: 47 12:37:29 -64.107999 0.046924 BFGS: 48 12:37:29 -64.108010 0.040264 BFGS: 49 12:37:29 -64.108026 0.027102 BFGS: 50 12:37:29 -64.108039 0.015027 BFGS: 51 12:37:29 -64.108044 0.004348 BFGS: 52 12:37:29 -64.108044 0.000807 BFGS: 53 12:37:29 -64.108044 0.000089 BFGS: 54 12:37:29 -64.108044 0.000050 BFGS: 55 12:37:29 -64.108044 0.000023 BFGS: 56 12:37:29 -64.108044 0.000005 BFGS: 57 12:37:29 -64.108044 0.000001 BFGS: 58 12:37:29 -64.108044 0.000000 BFGS: 59 12:37:29 -64.108044 0.000000 BFGS: 60 12:37:29 -64.108044 0.000000 Minimization converged after 60 steps. Maximum force component: 3.670219739237979e-09 eV/Angstrom Maximum stress component: 3.9640350064860505e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.46502086e-01] [3.33333330e-01 6.66666670e-01 7.61843887e-01] [9.99999997e-01 3.33333328e-09 5.57471236e-01] [9.99999997e-01 3.33333328e-09 9.40375676e-01] [6.66666663e-01 3.33333337e-01 3.53621315e-01] [3.33333330e-01 6.66666670e-01 9.91118360e-01] [3.33333330e-01 6.66666670e-01 6.12367997e-01] [9.99999997e-01 3.33333328e-09 4.04868276e-01] [9.99999997e-01 3.33333328e-09 7.83783635e-01] [6.66666663e-01 3.33333337e-01 1.97995016e-01]] cellpar = Cell([[3.534287002115562, -2.3538665099970592e-17, 3.474072487644371e-39], [-1.767143501057781, 3.0607823280972233, -3.674267028711768e-38], [1.490895708801835e-38, 1.267585737008982e-36, 13.896832357391471]]) forces = [[-1.85870723e-30 1.60968768e-30 -1.33160488e-09] [-7.43482892e-30 6.43875071e-30 -1.30978424e-09] [ 3.71741446e-30 -3.21937536e-30 -1.72203257e-09] [-2.24906977e-48 -1.91219865e-46 -2.09638712e-09] [-7.08349353e-49 -6.02251070e-47 -6.60261623e-10] [ 3.71741446e-30 -3.21937536e-30 2.24041552e-09] [ 2.51635213e-48 2.13944681e-46 2.34552447e-09] [-6.29787815e-49 -5.35456670e-47 -5.87033394e-10] [ 7.43482892e-30 -6.43875071e-30 3.67021974e-09] [-5.89046043e-49 -5.00817300e-47 -5.49057460e-10]] stress = [-1.26919828e-11 -1.26919828e-11 3.96403501e-11 4.30843323e-47 1.43414191e-47 9.59846668e-28] energy per atom = -6.410804402131127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0