element(s): ['C', 'Si'] AFLOW prototype label: AB_hP8_186_ab_ab Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.9436728e-04] [3.3333333e-01 6.6666667e-01 7.4957521e-01] [0.0000000e+00 0.0000000e+00 1.8764075e-01] [3.3333333e-01 6.6666667e-01 9.3758968e-01]] spacegroup = 186 cell = [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]] ========================================= Step Time Energy fmax BFGS: 0 13:12:10 -18.398407 21.639077 BFGS: 1 13:12:10 -21.469819 19.829617 BFGS: 2 13:12:10 -24.019413 18.400068 BFGS: 3 13:12:10 -26.436157 16.487696 BFGS: 4 13:12:10 -28.554696 15.147022 BFGS: 5 13:12:10 -30.441585 13.765643 BFGS: 6 13:12:10 -32.156526 12.580185 BFGS: 7 13:12:10 -33.682838 11.330617 BFGS: 8 13:12:10 -35.067619 10.290718 BFGS: 9 13:12:10 -36.326381 10.002827 BFGS: 10 13:12:10 -37.493131 10.056837 BFGS: 11 13:12:10 -38.635590 10.148592 BFGS: 12 13:12:10 -39.767357 10.186943 BFGS: 13 13:12:11 -40.902076 10.147608 BFGS: 14 13:12:11 -42.031273 10.029878 BFGS: 15 13:12:11 -43.145761 9.828632 BFGS: 16 13:12:11 -44.235254 9.531058 BFGS: 17 13:12:11 -45.287673 9.113891 BFGS: 18 13:12:11 -46.288649 8.541076 BFGS: 19 13:12:11 -47.222253 7.760864 BFGS: 20 13:12:11 -48.073187 6.697532 BFGS: 21 13:12:11 -48.823068 5.232459 BFGS: 22 13:12:11 -49.418027 3.201145 BFGS: 23 13:12:11 -49.688893 0.870486 BFGS: 24 13:12:11 -49.707696 0.581114 BFGS: 25 13:12:11 -49.726780 0.924423 BFGS: 26 13:12:11 -49.737601 1.451991 BFGS: 27 13:12:11 -49.832481 3.038928 BFGS: 28 13:12:11 -50.143640 5.111812 BFGS: 29 13:12:11 -50.231232 3.473030 BFGS: 30 13:12:11 -50.367398 4.126501 BFGS: 31 13:12:12 -50.440266 3.835354 BFGS: 32 13:12:12 -50.491822 3.255947 BFGS: 33 13:12:12 -50.500129 3.246656 BFGS: 34 13:12:12 -50.545063 3.543084 BFGS: 35 13:12:12 -50.562391 3.760021 BFGS: 36 13:12:12 -50.642209 4.514634 BFGS: 37 13:12:12 -50.750738 5.116904 BFGS: 38 13:12:12 -50.897028 5.572445 BFGS: 39 13:12:12 -51.058397 5.933798 BFGS: 40 13:12:12 -51.247871 5.619408 BFGS: 41 13:12:12 -51.471380 4.840523 BFGS: 42 13:12:12 -51.705243 3.709502 BFGS: 43 13:12:12 -51.893035 2.114960 BFGS: 44 13:12:12 -51.996432 1.719298 BFGS: 45 13:12:12 -52.000679 1.597832 BFGS: 46 13:12:12 -52.014908 0.052624 BFGS: 47 13:12:12 -52.014974 0.014473 BFGS: 48 13:12:12 -52.014979 0.002433 BFGS: 49 13:12:12 -52.014979 0.000976 BFGS: 50 13:12:12 -52.014979 0.000004 BFGS: 51 13:12:12 -52.014979 0.000000 BFGS: 52 13:12:12 -52.014979 0.000000 Minimization converged after 52 steps. Maximum force component: 2.6689785381783793e-09 eV/Angstrom Maximum stress component: 1.1383518263041368e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[1.84787771e-34 1.28006596e-33 9.99979453e-01] [1.67532998e-33 1.80775417e-34 4.99979453e-01] [3.33333333e-01 6.66666667e-01 7.49990918e-01] [6.66666667e-01 3.33333333e-01 2.49990918e-01] [4.47883097e-35 7.35856606e-36 1.87535157e-01] [8.13538996e-36 5.11181201e-35 6.87535157e-01] [3.33333333e-01 6.66666667e-01 9.37494480e-01] [6.66666667e-01 3.33333333e-01 4.37494480e-01]] cellpar = Cell([[3.5260807458440877, -1.513111825306037e-17, 5.124988213624897e-36], [-1.7630403729220439, 3.053675501696161, 8.959206744000745e-36], [-8.600678724658137e-36, 1.4080000284704642e-35, 11.513761878716934]]) forces = [[ 1.62259256e-30 4.01487537e-31 -2.66897854e-09] [-1.15899469e-31 1.00371884e-30 -2.66897854e-09] [-4.60871553e-46 7.54483663e-46 6.16970530e-10] [-4.60871553e-46 7.54483663e-46 6.16970530e-10] [ 1.15899469e-30 -4.01487537e-31 7.58944907e-10] [-5.66925162e-46 9.28101920e-46 7.58944907e-10] [-3.70878300e-30 1.59719110e-45 1.29307064e-09] [ 3.24518512e-30 -4.01487537e-30 1.29307064e-09]] stress = [-2.96550867e-12 -2.96550867e-12 -1.13835183e-10 -4.67432675e-34 8.09617143e-34 1.16140336e-27] energy per atom = -6.501872340125086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0