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 15:24:43 -23.092797 21.5319 BFGS: 1 15:24:43 -26.176798 20.1000 BFGS: 2 15:24:43 -28.832824 18.8464 BFGS: 3 15:24:43 -31.390743 17.2159 BFGS: 4 15:24:43 -33.734667 16.0713 BFGS: 5 15:24:43 -35.843318 14.8345 BFGS: 6 15:24:43 -37.809812 13.8321 BFGS: 7 15:24:43 -39.592280 12.7569 BFGS: 8 15:24:43 -41.231680 11.7913 BFGS: 9 15:24:43 -42.730260 10.8613 BFGS: 10 15:24:43 -44.100626 10.0152 BFGS: 11 15:24:43 -45.411257 9.9216 BFGS: 12 15:24:43 -46.708936 9.9367 BFGS: 13 15:24:43 -48.010685 9.9070 BFGS: 14 15:24:43 -49.303593 9.8716 BFGS: 15 15:24:43 -50.585566 9.8165 BFGS: 16 15:24:43 -51.860053 9.7376 BFGS: 17 15:24:43 -53.127635 9.6350 BFGS: 18 15:24:43 -54.384127 9.5084 BFGS: 19 15:24:43 -55.623695 9.3561 BFGS: 20 15:24:43 -56.846371 9.1691 BFGS: 21 15:24:43 -58.057206 8.9214 BFGS: 22 15:24:43 -59.253789 8.5662 BFGS: 23 15:24:43 -60.420154 8.0426 BFGS: 24 15:24:43 -61.517566 7.2787 BFGS: 25 15:24:43 -62.486956 6.1876 BFGS: 26 15:24:43 -63.265888 4.7296 BFGS: 27 15:24:43 -63.807716 2.9499 BFGS: 28 15:24:43 -64.070825 0.9764 BFGS: 29 15:24:43 -64.095188 1.0994 BFGS: 30 15:24:43 -64.098707 1.1569 BFGS: 31 15:24:43 -64.104581 0.4802 BFGS: 32 15:24:43 -64.106157 0.2551 BFGS: 33 15:24:43 -64.107314 0.1694 BFGS: 34 15:24:43 -64.107544 0.1034 BFGS: 35 15:24:43 -64.107696 0.0670 BFGS: 36 15:24:43 -64.107819 0.0559 BFGS: 37 15:24:43 -64.107874 0.0516 BFGS: 38 15:24:43 -64.107920 0.0514 BFGS: 39 15:24:43 -64.107945 0.0561 BFGS: 40 15:24:43 -64.107974 0.0588 BFGS: 41 15:24:43 -64.107982 0.0558 BFGS: 42 15:24:43 -64.107988 0.0487 BFGS: 43 15:24:43 -64.107989 0.0481 BFGS: 44 15:24:43 -64.107991 0.0479 BFGS: 45 15:24:43 -64.107991 0.0482 BFGS: 46 15:24:43 -64.107994 0.0484 BFGS: 47 15:24:43 -64.107999 0.0469 BFGS: 48 15:24:43 -64.108010 0.0403 BFGS: 49 15:24:43 -64.108026 0.0271 BFGS: 50 15:24:43 -64.108039 0.0150 BFGS: 51 15:24:43 -64.108044 0.0043 BFGS: 52 15:24:43 -64.108044 0.0008 BFGS: 53 15:24:43 -64.108044 0.0001 BFGS: 54 15:24:43 -64.108044 0.0000 BFGS: 55 15:24:43 -64.108044 0.0000 BFGS: 56 15:24:43 -64.108044 0.0000 BFGS: 57 15:24:43 -64.108044 0.0000 BFGS: 58 15:24:43 -64.108044 0.0000 BFGS: 59 15:24:43 -64.108044 0.0000 BFGS: 60 15:24:43 -64.108044 0.0000 Minimization converged after 60 steps. Maximum force component: 3.6699176475529774e-09 eV/Angstrom Maximum stress component: 3.96313239172416e-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([[3.5342870021155632, -1.4288269274951646e-18, 4.432218858459455e-39], [-1.7671435010577816, 3.0607823280972237, 2.3878528253770725e-37], [1.8638186661326373e-38, -3.535357810303182e-37, 13.896832357391466]]) forces = [[-1.78590579e-48 3.38756989e-47 -1.33159056e-09] [-1.75697463e-48 3.33269223e-47 -1.31001918e-09] [-2.30952683e-48 4.38079298e-47 -1.72200804e-09] [-2.81168049e-48 5.33329598e-47 -2.09641920e-09] [-8.85446603e-49 1.67954674e-47 -6.60198507e-10] [ 3.00547977e-48 -5.70090136e-47 2.24091803e-09] [ 3.14610035e-48 -5.96763550e-47 2.34576624e-09] [-7.87499981e-49 1.49375809e-47 -5.87168453e-10] [-7.43482892e-30 6.43875071e-30 3.66991765e-09] [ 2.32338404e-31 1.38776672e-47 -5.49197389e-10]] stress = [-1.26864189e-11 -1.26864189e-11 3.96313239e-11 9.02053403e-49 1.47257312e-48 7.29694411e-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