element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 09:37:16 -70.243532 6.190802 BFGS: 1 09:37:16 -71.089435 1.424291 BFGS: 2 09:37:16 -71.216756 1.009203 BFGS: 3 09:37:16 -71.207306 2.389510 BFGS: 4 09:37:16 -71.302968 0.648029 BFGS: 5 09:37:16 -71.316156 0.296542 BFGS: 6 09:37:16 -71.321505 0.320051 BFGS: 7 09:37:16 -71.332251 0.245723 BFGS: 8 09:37:16 -71.338367 0.193320 BFGS: 9 09:37:16 -71.347791 0.175934 BFGS: 10 09:37:16 -71.355639 0.240494 BFGS: 11 09:37:16 -71.361370 0.194478 BFGS: 12 09:37:16 -71.364537 0.090086 BFGS: 13 09:37:16 -71.366687 0.086637 BFGS: 14 09:37:16 -71.368040 0.084765 BFGS: 15 09:37:16 -71.368823 0.065225 BFGS: 16 09:37:16 -71.369347 0.076958 BFGS: 17 09:37:16 -71.369917 0.100687 BFGS: 18 09:37:16 -71.370503 0.098034 BFGS: 19 09:37:16 -71.370915 0.064967 BFGS: 20 09:37:16 -71.371136 0.031388 BFGS: 21 09:37:16 -71.371310 0.038811 BFGS: 22 09:37:16 -71.371539 0.052830 BFGS: 23 09:37:16 -71.371790 0.048103 BFGS: 24 09:37:16 -71.371960 0.026888 BFGS: 25 09:37:16 -71.372026 0.026436 BFGS: 26 09:37:16 -71.372055 0.025277 BFGS: 27 09:37:16 -71.372086 0.023271 BFGS: 28 09:37:16 -71.372137 0.019430 BFGS: 29 09:37:16 -71.372208 0.019530 BFGS: 30 09:37:16 -71.372284 0.015231 BFGS: 31 09:37:16 -71.372333 0.011808 BFGS: 32 09:37:16 -71.372350 0.007055 BFGS: 33 09:37:16 -71.372354 0.002312 BFGS: 34 09:37:16 -71.372355 0.001337 BFGS: 35 09:37:16 -71.372355 0.000840 BFGS: 36 09:37:16 -71.372355 0.000712 BFGS: 37 09:37:16 -71.372355 0.000777 BFGS: 38 09:37:16 -71.372355 0.000856 BFGS: 39 09:37:16 -71.372355 0.001299 BFGS: 40 09:37:16 -71.372355 0.001436 BFGS: 41 09:37:16 -71.372355 0.000947 BFGS: 42 09:37:16 -71.372356 0.000271 BFGS: 43 09:37:16 -71.372356 0.000059 BFGS: 44 09:37:16 -71.372356 0.000026 BFGS: 45 09:37:16 -71.372356 0.000009 BFGS: 46 09:37:16 -71.372356 0.000001 BFGS: 47 09:37:16 -71.372356 0.000000 BFGS: 48 09:37:16 -71.372356 0.000000 BFGS: 49 09:37:16 -71.372356 0.000000 BFGS: 50 09:37:16 -71.372356 0.000000 BFGS: 51 09:37:16 -71.372356 0.000000 BFGS: 52 09:37:16 -71.372356 0.000000 Minimization converged after 52 steps. Maximum force component: 5.475461091475343e-09 eV/Angstrom Maximum stress component: 5.1278083774217726e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.43445256e-01 2.24851725e-34 8.72262827e-01] [5.65547441e-02 4.99670501e-35 1.27737173e-01] [4.43445256e-01 5.00000000e-01 8.72262827e-01] [5.56554744e-01 5.00000000e-01 1.27737173e-01] [4.42434886e-01 2.24851725e-34 6.52805019e-01] [5.57565114e-01 5.12162263e-34 3.47194981e-01] [9.42434886e-01 5.00000000e-01 6.52805019e-01] [5.75651144e-02 5.00000000e-01 3.47194981e-01] [7.88252452e-01 8.88476609e-34 5.88873146e-02] [2.11747548e-01 0.00000000e+00 9.41112685e-01] [2.88252452e-01 5.00000000e-01 5.88873146e-02] [7.11747548e-01 5.00000000e-01 9.41112685e-01] [2.75355315e-01 4.99670501e-34 5.83453406e-01] [7.24644685e-01 1.24917625e-34 4.16546594e-01] [7.75355315e-01 5.00000000e-01 5.83453406e-01] [2.24644685e-01 5.00000000e-01 4.16546594e-01]] cellpar = Cell([[13.927284244286488, 1.2760937617587104e-18, -0.20074790090826666], [3.2453669857648845e-19, 3.8543999318842395, -5.555989551384627e-19], [0.6681665508853631, -8.560285675643803e-19, 6.29584524698221]]) forces = [[ 1.41822435e-09 -2.92256334e-28 2.88223849e-09] [-1.41822435e-09 2.92303843e-28 -2.88223849e-09] [ 1.41822435e-09 -2.92303843e-28 2.88223849e-09] [-1.41822435e-09 2.92303843e-28 -2.88223849e-09] [-1.75307134e-09 -1.65130475e-28 5.62342950e-11] [ 1.75307134e-09 1.65130475e-28 -5.62342950e-11] [-1.75307134e-09 -1.65154229e-28 5.62342950e-11] [ 1.75307134e-09 1.65130475e-28 -5.62342950e-11] [ 9.09388138e-10 8.77924695e-28 -5.47546109e-09] [-9.09388138e-10 -8.77948450e-28 5.47546109e-09] [ 9.09388138e-10 8.77924695e-28 -5.47546109e-09] [-9.09388138e-10 -8.77924695e-28 5.47546109e-09] [ 1.03740633e-09 8.43413868e-28 -5.15943355e-09] [-1.03740633e-09 -8.43413868e-28 5.15943355e-09] [ 1.03740633e-09 8.43413868e-28 -5.15943355e-09] [-1.03740633e-09 -8.43461377e-28 5.15943355e-09]] stress = [ 1.68452357e-11 2.83505255e-11 -5.08389831e-11 -1.84502055e-26 5.12780838e-11 1.86039610e-26] energy per atom = -4.460772223367229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0