element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:11:28 -209.612706 0.265787 BFGS: 1 15:11:28 -209.622800 0.260047 BFGS: 2 15:11:29 -209.653387 0.221191 BFGS: 3 15:11:29 -209.656685 0.216301 BFGS: 4 15:11:29 -209.683705 0.176304 BFGS: 5 15:11:30 -209.704062 0.137743 BFGS: 6 15:11:30 -209.720525 0.122585 BFGS: 7 15:11:31 -209.734548 0.129787 BFGS: 8 15:11:31 -209.746337 0.109699 BFGS: 9 15:11:31 -209.754471 0.049509 BFGS: 10 15:11:32 -209.756097 0.023160 BFGS: 11 15:11:32 -209.756639 0.005380 BFGS: 12 15:11:32 -209.756658 0.002712 BFGS: 13 15:11:33 -209.756662 0.000968 BFGS: 14 15:11:33 -209.756662 0.000147 BFGS: 15 15:11:34 -209.756662 0.000018 BFGS: 16 15:11:34 -209.756662 0.000003 BFGS: 17 15:11:34 -209.756662 0.000000 BFGS: 18 15:11:35 -209.756662 0.000000 Minimization converged after 18 steps. Maximum force component: 2.1795059859895204e-09 eV/Angstrom Maximum stress component: 8.215722693154994e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [3.91770227e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83832136e-01 6.83832136e-01 6.83832136e-01] [3.16167864e-01 3.16167864e-01 6.83832136e-01] [3.16167864e-01 6.83832136e-01 3.16167864e-01] [6.83832136e-01 3.16167864e-01 3.16167864e-01] [1.83832136e-01 1.83832136e-01 8.16167864e-01] [8.16167864e-01 8.16167864e-01 8.16167864e-01] [1.83832136e-01 8.16167864e-01 1.83832136e-01] [8.16167864e-01 1.83832136e-01 1.83832136e-01] [3.16167864e-01 3.16167864e-01 3.16167864e-01] [6.83832136e-01 6.83832136e-01 3.16167864e-01] [6.83832136e-01 3.16167864e-01 6.83832136e-01] [3.16167864e-01 6.83832136e-01 6.83832136e-01] [8.16167864e-01 8.16167864e-01 1.83832136e-01] [1.83832136e-01 1.83832136e-01 1.83832136e-01] [8.16167864e-01 1.83832136e-01 8.16167864e-01] [1.83832136e-01 8.16167864e-01 8.16167864e-01] [0.00000000e+00 3.07177306e-01 1.17331683e-01] [4.86819246e-37 6.92822694e-01 1.17331683e-01] [4.22229718e-37 3.07177306e-01 8.82668317e-01] [6.22357906e-37 6.92822694e-01 8.82668317e-01] [1.17331683e-01 0.00000000e+00 3.07177306e-01] [1.17331683e-01 0.00000000e+00 6.92822694e-01] [8.82668317e-01 0.00000000e+00 3.07177306e-01] [8.82668317e-01 0.00000000e+00 6.92822694e-01] [3.07177306e-01 1.17331683e-01 0.00000000e+00] [6.92822694e-01 1.17331683e-01 0.00000000e+00] [3.07177306e-01 8.82668317e-01 0.00000000e+00] [6.92822694e-01 8.82668317e-01 0.00000000e+00] [8.07177306e-01 5.00000000e-01 3.82668317e-01] [1.92822694e-01 5.00000000e-01 3.82668317e-01] [8.07177306e-01 5.00000000e-01 6.17331683e-01] [1.92822694e-01 5.00000000e-01 6.17331683e-01] [5.00000000e-01 6.17331683e-01 1.92822694e-01] [5.00000000e-01 6.17331683e-01 8.07177306e-01] [5.00000000e-01 3.82668317e-01 1.92822694e-01] [5.00000000e-01 3.82668317e-01 8.07177306e-01] [6.17331683e-01 8.07177306e-01 5.00000000e-01] [6.17331683e-01 1.92822694e-01 5.00000000e-01] [3.82668317e-01 8.07177306e-01 5.00000000e-01] [3.82668317e-01 1.92822694e-01 5.00000000e-01]] cellpar = Cell([[10.155086984877828, -8.079365847637894e-33, 2.6157981677300583e-32], [-1.5110586994567302e-32, 10.155086984877828, -8.218401928362834e-19], [-2.9249146178152177e-32, -8.2184019283627e-19, 10.155086984877828]]) forces = [[-4.17237037e-32 -8.34474074e-32 4.17237037e-32] [ 8.34474074e-32 -5.06498124e-51 6.25855556e-32] [ 5.80903989e-65 4.17237037e-32 -4.17237037e-32] [ 8.34474074e-32 3.37665416e-51 -4.17237037e-32] [-4.17237037e-32 3.31952909e-65 -1.07474006e-64] [-2.08618519e-32 1.04309259e-31 4.17237037e-32] [-8.68705492e-10 -8.68705492e-10 -8.68705492e-10] [ 8.68705492e-10 8.68705492e-10 -8.68705492e-10] [ 8.68705492e-10 -8.68705492e-10 8.68705492e-10] [-8.68705492e-10 8.68705492e-10 8.68705492e-10] [-8.68705492e-10 -8.68705492e-10 8.68705492e-10] [ 8.68705492e-10 8.68705492e-10 8.68705492e-10] [-8.68705492e-10 8.68705492e-10 -8.68705492e-10] [ 8.68705492e-10 -8.68705492e-10 -8.68705492e-10] [ 8.68705492e-10 8.68705492e-10 8.68705492e-10] [-8.68705492e-10 -8.68705492e-10 8.68705492e-10] [-8.68705492e-10 8.68705492e-10 -8.68705492e-10] [ 8.68705492e-10 -8.68705492e-10 -8.68705492e-10] [ 8.68705492e-10 8.68705492e-10 -8.68705492e-10] [-8.68705492e-10 -8.68705492e-10 -8.68705492e-10] [ 8.68705492e-10 -8.68705492e-10 8.68705492e-10] [-8.68705492e-10 8.68705492e-10 8.68705492e-10] [ 4.17237037e-32 2.17950599e-09 -1.24190510e-09] [-8.34474074e-32 -2.17950599e-09 -1.24190510e-09] [ 8.34474074e-32 2.17950599e-09 1.24190510e-09] [-1.25171111e-31 -2.17950599e-09 1.24190510e-09] [-1.24190510e-09 -1.76364197e-28 2.17950599e-09] [-1.24190510e-09 1.76405921e-28 -2.17950599e-09] [ 1.24190510e-09 -1.76405921e-28 2.17950599e-09] [ 1.24190510e-09 1.76197303e-28 -2.17950599e-09] [ 2.17950599e-09 -1.24190510e-09 1.00506035e-28] [-2.17950599e-09 -1.24190510e-09 1.00506035e-28] [ 2.17950599e-09 1.24190510e-09 -1.00506035e-28] [-2.17950599e-09 1.24190510e-09 -1.00672929e-28] [ 2.17950599e-09 -1.00422587e-28 1.24190510e-09] [-2.17950599e-09 -1.00506035e-28 1.24190510e-09] [ 2.17950599e-09 1.00672929e-28 -1.24190510e-09] [-2.17950599e-09 1.00422587e-28 -1.24190510e-09] [ 8.12544534e-42 -1.24190510e-09 -2.17950599e-09] [ 1.66894815e-31 -1.24190510e-09 2.17950599e-09] [ 4.42958039e-42 1.24190510e-09 -2.17950599e-09] [ 1.66894815e-31 1.24190510e-09 2.17950599e-09] [-1.24190510e-09 2.17950599e-09 -1.76218164e-28] [-1.24190510e-09 -2.17950599e-09 1.76301612e-28] [ 1.24190510e-09 2.17950599e-09 -1.76301612e-28] [ 1.24190510e-09 -2.17950599e-09 1.76385059e-28]] stress = [-8.21572269e-11 -8.21572269e-11 -8.21572269e-11 8.69094086e-27 -6.37458464e-34 6.01293296e-50] energy per atom = -4.559927445132313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0