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 16:39:17 -209.612706 0.265787 BFGS: 1 16:39:17 -209.622800 0.260047 BFGS: 2 16:39:17 -209.653387 0.221191 BFGS: 3 16:39:18 -209.656685 0.216301 BFGS: 4 16:39:18 -209.683705 0.176304 BFGS: 5 16:39:18 -209.704062 0.137743 BFGS: 6 16:39:18 -209.720525 0.122585 BFGS: 7 16:39:18 -209.734548 0.129787 BFGS: 8 16:39:18 -209.746337 0.109699 BFGS: 9 16:39:18 -209.754471 0.049509 BFGS: 10 16:39:18 -209.756097 0.023160 BFGS: 11 16:39:18 -209.756639 0.005380 BFGS: 12 16:39:18 -209.756658 0.002712 BFGS: 13 16:39:18 -209.756662 0.000968 BFGS: 14 16:39:18 -209.756662 0.000147 BFGS: 15 16:39:19 -209.756662 0.000018 BFGS: 16 16:39:19 -209.756662 0.000003 BFGS: 17 16:39:19 -209.756662 0.000000 BFGS: 18 16:39:20 -209.756662 0.000000 Minimization converged after 18 steps. Maximum force component: 2.1795053759450975e-09 eV/Angstrom Maximum stress component: 8.215719707943335e-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 3.03442788e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.84477614e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.61837510e-34 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] [3.08385904e-37 6.92822694e-01 1.17331683e-01] [0.00000000e+00 3.07177306e-01 8.82668317e-01] [4.23427796e-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 3.79303485e-35 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 3.79303485e-35] [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, -8.649099869671816e-33, -1.5790700953679e-33], [4.780164325217705e-32, 10.155086984877828, 1.816507430854463e-18], [1.3330431473040997e-33, 1.816507430854463e-18, 10.155086984877828]]) forces = [[-3.33789630e-31 -2.99889120e-32 -5.36431462e-51] [-1.66894815e-31 4.10717708e-32 3.12927778e-32] [ 1.04309259e-32 -5.96925771e-51 -3.33708138e-32] [ 2.08618519e-32 1.72110278e-31 4.36795023e-32] [-3.12927778e-32 1.04309259e-32 -3.65082407e-32] [ 4.17237037e-32 2.08618519e-32 1.66894815e-31] [-8.68698563e-10 -8.68698563e-10 -8.68698563e-10] [ 8.68698563e-10 8.68698563e-10 -8.68698563e-10] [ 8.68698563e-10 -8.68698563e-10 8.68698563e-10] [-8.68698563e-10 8.68698563e-10 8.68698563e-10] [-8.68698563e-10 -8.68698563e-10 8.68698563e-10] [ 8.68698563e-10 8.68698563e-10 8.68698563e-10] [-8.68698563e-10 8.68698563e-10 -8.68698563e-10] [ 8.68698563e-10 -8.68698563e-10 -8.68698563e-10] [ 8.68698563e-10 8.68698563e-10 8.68698563e-10] [-8.68698563e-10 -8.68698563e-10 8.68698563e-10] [-8.68698563e-10 8.68698563e-10 -8.68698563e-10] [ 8.68698563e-10 -8.68698563e-10 -8.68698563e-10] [ 8.68698563e-10 8.68698563e-10 -8.68698563e-10] [-8.68698563e-10 -8.68698563e-10 -8.68698563e-10] [ 8.68698563e-10 -8.68698563e-10 8.68698563e-10] [-8.68698563e-10 8.68698563e-10 8.68698563e-10] [ 2.08618519e-32 2.17950538e-09 -1.24192647e-09] [-4.17237037e-32 -2.17950538e-09 -1.24192647e-09] [ 1.04223115e-41 2.17950538e-09 1.24192647e-09] [ 2.08618518e-32 -2.17950538e-09 1.24192647e-09] [-1.24192647e-09 3.89862511e-28 2.17950538e-09] [-1.24192647e-09 -3.89904235e-28 -2.17950538e-09] [ 1.24192647e-09 3.89820787e-28 2.17950538e-09] [ 1.24192647e-09 -3.89820787e-28 -2.17950538e-09] [ 2.17950538e-09 -1.24192647e-09 -2.22151585e-28] [-2.17950538e-09 -1.24192647e-09 -2.22193308e-28] [ 2.17950538e-09 1.24192647e-09 2.22088999e-28] [-2.17950538e-09 1.24192647e-09 2.22193308e-28] [ 2.17950538e-09 2.22193308e-28 1.24192647e-09] [-2.17950538e-09 2.22193308e-28 1.24192647e-09] [ 2.17950538e-09 -2.22151585e-28 -1.24192647e-09] [-2.17950538e-09 -2.22151585e-28 -1.24192647e-09] [-6.13204997e-42 -1.24192647e-09 -2.17950538e-09] [-4.17237037e-32 -1.24192647e-09 2.17950538e-09] [ 5.55984912e-42 1.24192647e-09 -2.17950538e-09] [-1.46032963e-31 1.24192647e-09 2.17950538e-09] [-1.24192647e-09 2.17950538e-09 3.89862511e-28] [-1.24192647e-09 -2.17950538e-09 -3.89862511e-28] [ 1.24192647e-09 2.17950538e-09 3.89904235e-28] [ 1.24192647e-09 -2.17950538e-09 -3.89820787e-28]] stress = [-8.21571971e-11 -8.21571971e-11 -8.21571971e-11 -4.10877579e-28 -4.78093848e-34 -1.32010147e-51] energy per atom = -4.559927445132319 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0