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 11:35:07 -27.767382 21.357689 BFGS: 1 11:35:07 -30.880999 20.277966 BFGS: 2 11:35:07 -33.576612 19.219513 BFGS: 3 11:35:07 -36.244166 17.822889 BFGS: 4 11:35:07 -38.726109 16.792164 BFGS: 5 11:35:07 -41.019526 15.764929 BFGS: 6 11:35:07 -43.140068 14.794537 BFGS: 7 11:35:07 -45.111624 13.889622 BFGS: 8 11:35:07 -46.947643 13.002524 BFGS: 9 11:35:07 -48.656009 12.166665 BFGS: 10 11:35:07 -50.244094 11.355630 BFGS: 11 11:35:07 -51.720117 10.594768 BFGS: 12 11:35:07 -53.093375 9.903338 BFGS: 13 11:35:07 -54.442255 9.828538 BFGS: 14 11:35:07 -55.796760 9.813840 BFGS: 15 11:35:07 -57.146339 9.780403 BFGS: 16 11:35:07 -58.474176 9.751256 BFGS: 17 11:35:07 -59.741398 9.811975 BFGS: 18 11:35:07 -61.041398 9.848859 BFGS: 19 11:35:07 -62.424134 9.679722 BFGS: 20 11:35:07 -63.741455 9.452112 BFGS: 21 11:35:07 -64.928696 9.223528 BFGS: 22 11:35:07 -65.998868 9.016190 BFGS: 23 11:35:07 -66.987493 8.800221 BFGS: 24 11:35:07 -67.935053 8.554985 BFGS: 25 11:35:07 -68.874795 8.290280 BFGS: 26 11:35:07 -69.801029 7.988584 BFGS: 27 11:35:07 -70.704761 7.626654 BFGS: 28 11:35:07 -71.608612 7.305600 BFGS: 29 11:35:07 -72.531036 7.955355 BFGS: 30 11:35:07 -73.482913 8.194463 BFGS: 31 11:35:07 -74.374216 7.597372 BFGS: 32 11:35:07 -75.078966 6.056755 BFGS: 33 11:35:07 -75.548126 4.039072 BFGS: 34 11:35:07 -75.776927 2.602694 BFGS: 35 11:35:07 -75.842305 2.363119 BFGS: 36 11:35:07 -75.907491 2.706428 BFGS: 37 11:35:07 -75.987289 3.203166 BFGS: 38 11:35:07 -76.046586 2.701873 BFGS: 39 11:35:07 -76.081337 2.347606 BFGS: 40 11:35:07 -76.111263 2.718914 BFGS: 41 11:35:07 -76.139344 2.501657 BFGS: 42 11:35:07 -76.171175 2.531365 BFGS: 43 11:35:07 -76.204910 2.524486 BFGS: 44 11:35:07 -76.235201 2.545120 BFGS: 45 11:35:07 -76.344813 2.341881 BFGS: 46 11:35:07 -76.470259 2.004845 BFGS: 47 11:35:07 -76.688414 1.946830 BFGS: 48 11:35:07 -76.973828 2.664196 BFGS: 49 11:35:07 -77.298636 2.988880 BFGS: 50 11:35:07 -77.645196 3.196321 BFGS: 51 11:35:07 -77.992293 3.337638 BFGS: 52 11:35:07 -78.379688 3.463170 BFGS: 53 11:35:07 -78.778822 3.554635 BFGS: 54 11:35:07 -79.166664 3.643856 BFGS: 55 11:35:07 -79.534015 3.682373 BFGS: 56 11:35:07 -79.868372 3.667027 BFGS: 57 11:35:07 -80.162939 3.598857 BFGS: 58 11:35:07 -80.416931 3.483263 BFGS: 59 11:35:07 -80.634313 3.327541 BFGS: 60 11:35:07 -80.821177 3.139127 BFGS: 61 11:35:07 -80.981562 2.768318 BFGS: 62 11:35:07 -81.086855 1.851780 BFGS: 63 11:35:07 -81.160200 1.281419 BFGS: 64 11:35:07 -81.223344 1.252409 BFGS: 65 11:35:07 -81.263375 0.659029 BFGS: 66 11:35:07 -81.272909 0.367755 BFGS: 67 11:35:07 -81.277767 0.315579 BFGS: 68 11:35:07 -81.278416 0.306443 BFGS: 69 11:35:07 -81.279220 0.096836 BFGS: 70 11:35:07 -81.279511 0.037604 BFGS: 71 11:35:07 -81.279521 0.027598 BFGS: 72 11:35:07 -81.279525 0.027030 BFGS: 73 11:35:07 -81.279526 0.028590 BFGS: 74 11:35:07 -81.279529 0.029673 BFGS: 75 11:35:07 -81.279532 0.026176 BFGS: 76 11:35:07 -81.279537 0.015044 BFGS: 77 11:35:07 -81.279538 0.003943 BFGS: 78 11:35:07 -81.279539 0.000938 BFGS: 79 11:35:07 -81.279539 0.000102 BFGS: 80 11:35:07 -81.279539 0.000009 BFGS: 81 11:35:07 -81.279539 0.000000 BFGS: 82 11:35:07 -81.279539 0.000000 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