element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 15:25:39 -27.767382 21.3577 BFGS: 1 15:25:39 -30.880999 20.2780 BFGS: 2 15:25:39 -33.576612 19.2195 BFGS: 3 15:25:39 -36.244166 17.8229 BFGS: 4 15:25:39 -38.726109 16.7922 BFGS: 5 15:25:39 -41.019526 15.7649 BFGS: 6 15:25:39 -43.140068 14.7945 BFGS: 7 15:25:39 -45.111624 13.8896 BFGS: 8 15:25:39 -46.947643 13.0025 BFGS: 9 15:25:39 -48.656009 12.1667 BFGS: 10 15:25:39 -50.244094 11.3556 BFGS: 11 15:25:39 -51.720117 10.5948 BFGS: 12 15:25:39 -53.093375 9.9033 BFGS: 13 15:25:39 -54.442255 9.8285 BFGS: 14 15:25:39 -55.796760 9.8138 BFGS: 15 15:25:39 -57.146339 9.7804 BFGS: 16 15:25:39 -58.474176 9.7513 BFGS: 17 15:25:39 -59.741398 9.8120 BFGS: 18 15:25:39 -61.041398 9.8489 BFGS: 19 15:25:39 -62.424134 9.6797 BFGS: 20 15:25:39 -63.741455 9.4521 BFGS: 21 15:25:39 -64.928696 9.2235 BFGS: 22 15:25:39 -65.998868 9.0162 BFGS: 23 15:25:39 -66.987493 8.8002 BFGS: 24 15:25:39 -67.935053 8.5550 BFGS: 25 15:25:39 -68.874795 8.2903 BFGS: 26 15:25:40 -69.801029 7.9886 BFGS: 27 15:25:40 -70.704761 7.6267 BFGS: 28 15:25:40 -71.608612 7.3056 BFGS: 29 15:25:40 -72.531036 7.9554 BFGS: 30 15:25:40 -73.482913 8.1945 BFGS: 31 15:25:40 -74.374216 7.5974 BFGS: 32 15:25:40 -75.078966 6.0568 BFGS: 33 15:25:40 -75.548126 4.0391 BFGS: 34 15:25:40 -75.776927 2.6027 BFGS: 35 15:25:40 -75.842305 2.3631 BFGS: 36 15:25:40 -75.907491 2.7064 BFGS: 37 15:25:40 -75.987289 3.2032 BFGS: 38 15:25:40 -76.046586 2.7019 BFGS: 39 15:25:40 -76.081337 2.3476 BFGS: 40 15:25:40 -76.111263 2.7189 BFGS: 41 15:25:40 -76.139344 2.5017 BFGS: 42 15:25:40 -76.171175 2.5314 BFGS: 43 15:25:40 -76.204910 2.5245 BFGS: 44 15:25:40 -76.235201 2.5451 BFGS: 45 15:25:40 -76.344813 2.3419 BFGS: 46 15:25:40 -76.470259 2.0048 BFGS: 47 15:25:40 -76.688414 1.9468 BFGS: 48 15:25:40 -76.973828 2.6642 BFGS: 49 15:25:40 -77.298636 2.9889 BFGS: 50 15:25:40 -77.645196 3.1963 BFGS: 51 15:25:40 -77.992293 3.3376 BFGS: 52 15:25:40 -78.379688 3.4632 BFGS: 53 15:25:40 -78.778822 3.5546 BFGS: 54 15:25:40 -79.166664 3.6439 BFGS: 55 15:25:40 -79.534015 3.6824 BFGS: 56 15:25:40 -79.868372 3.6670 BFGS: 57 15:25:40 -80.162939 3.5989 BFGS: 58 15:25:40 -80.416931 3.4833 BFGS: 59 15:25:40 -80.634313 3.3275 BFGS: 60 15:25:40 -80.821177 3.1391 BFGS: 61 15:25:40 -80.981562 2.7683 BFGS: 62 15:25:40 -81.086855 1.8518 BFGS: 63 15:25:40 -81.160200 1.2814 BFGS: 64 15:25:40 -81.223344 1.2524 BFGS: 65 15:25:40 -81.263375 0.6590 BFGS: 66 15:25:40 -81.272909 0.3678 BFGS: 67 15:25:40 -81.277767 0.3156 BFGS: 68 15:25:40 -81.278416 0.3064 BFGS: 69 15:25:40 -81.279220 0.0968 BFGS: 70 15:25:40 -81.279511 0.0376 BFGS: 71 15:25:40 -81.279521 0.0276 BFGS: 72 15:25:40 -81.279525 0.0270 BFGS: 73 15:25:40 -81.279526 0.0286 BFGS: 74 15:25:40 -81.279529 0.0297 BFGS: 75 15:25:40 -81.279532 0.0262 BFGS: 76 15:25:40 -81.279537 0.0150 BFGS: 77 15:25:40 -81.279538 0.0039 BFGS: 78 15:25:40 -81.279539 0.0009 BFGS: 79 15:25:40 -81.279539 0.0001 BFGS: 80 15:25:40 -81.279539 0.0000 BFGS: 81 15:25:40 -81.279539 0.0000 BFGS: 82 15:25:40 -81.279539 0.0000 Minimization converged after 82 steps. Maximum force component: 7.305515303812628e-09 eV/Angstrom Maximum stress component: 4.4976170632249144e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.57204503e-01] [0.00000000e+00 0.00000000e+00 6.57204503e-01] [3.33333333e-01 6.66666667e-01 7.75960544e-01] [6.66666667e-01 3.33333333e-01 2.75960544e-01] [3.33333333e-01 6.66666667e-01 4.74430387e-01] [6.66666667e-01 3.33333333e-01 9.74430387e-01] [0.00000000e+00 4.12737204e-35 1.87016509e-02] [0.00000000e+00 0.00000000e+00 5.18701651e-01] [3.33333333e-01 6.66666667e-01 6.26110201e-01] [6.66666667e-01 3.33333333e-01 1.26110201e-01] [3.33333333e-01 6.66666667e-01 3.23252715e-01] [6.66666667e-01 3.33333333e-01 8.23252715e-01]] cellpar = Cell([[3.5429235017887235, -3.345384850089064e-18, -7.587299397207903e-24], [-1.7714617508943618, 3.068261756213959, -1.5174598794422298e-23], [-3.186963177958712e-23, -9.199970243457523e-23, 14.71125411585827]]) forces = [[ 1.15893892e-30 -2.03316873e-30 2.58123696e-09] [-1.17012261e-30 -1.22635814e-30 2.58123696e-09] [-1.38161066e-30 8.52497050e-31 -7.30551530e-09] [ 2.11198164e-30 -3.57718824e-31 -7.30551530e-09] [ 2.68180274e-30 -1.40215558e-30 -1.56114652e-09] [-2.55858571e-30 2.02678939e-30 -1.56114652e-09] [-6.53490893e-30 4.80178660e-30 6.24860758e-09] [ 6.97364797e-30 -2.45950864e-30 6.24860758e-09] [ 4.70549425e-31 -7.93135700e-31 -2.18668829e-09] [-2.29521115e-30 -3.67507789e-32 -2.18668829e-09] [-2.37723038e-31 3.89500143e-31 2.22350908e-09] [ 8.39467921e-31 -1.47624933e-30 2.22350908e-09]] stress = [ 3.91488252e-11 3.91488252e-11 -4.49761706e-11 -9.83064837e-32 -3.40543649e-32 -1.16047906e-26] energy per atom = -6.773294901762785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0