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: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== 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 14:19:58 -211.359131 0.2343 BFGS: 1 14:19:58 -211.378089 0.2300 BFGS: 2 14:19:58 -211.406790 0.2143 BFGS: 3 14:19:58 -211.410293 0.2096 BFGS: 4 14:19:59 -211.422559 0.1847 BFGS: 5 14:19:59 -211.429057 0.1688 BFGS: 6 14:19:59 -211.445850 0.1529 BFGS: 7 14:19:59 -211.461355 0.1604 BFGS: 8 14:19:59 -211.475644 0.1293 BFGS: 9 14:19:59 -211.485885 0.0535 BFGS: 10 14:19:59 -211.487766 0.0355 BFGS: 11 14:19:59 -211.488234 0.0139 BFGS: 12 14:19:59 -211.488287 0.0040 BFGS: 13 14:19:59 -211.488294 0.0008 BFGS: 14 14:19:59 -211.488294 0.0001 BFGS: 15 14:19:59 -211.488294 0.0000 BFGS: 16 14:19:59 -211.488294 0.0000 BFGS: 17 14:19:59 -211.488294 0.0000 BFGS: 18 14:19:59 -211.488294 0.0000 Minimization converged after 18 steps. Maximum force component: 3.2455859514703145e-09 eV/Angstrom Maximum stress component: 5.378244512675045e-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 1.02284160e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 9.84958581e-34] [2.19487792e-37 5.00000000e-01 2.50000000e-01] [1.02684880e-33 5.00000000e-01 7.50000000e-01] [6.83902640e-01 6.83902640e-01 6.83902640e-01] [3.16097360e-01 3.16097360e-01 6.83902640e-01] [3.16097360e-01 6.83902640e-01 3.16097360e-01] [6.83902640e-01 3.16097360e-01 3.16097360e-01] [1.83902640e-01 1.83902640e-01 8.16097360e-01] [8.16097360e-01 8.16097360e-01 8.16097360e-01] [1.83902640e-01 8.16097360e-01 1.83902640e-01] [8.16097360e-01 1.83902640e-01 1.83902640e-01] [3.16097360e-01 3.16097360e-01 3.16097360e-01] [6.83902640e-01 6.83902640e-01 3.16097360e-01] [6.83902640e-01 3.16097360e-01 6.83902640e-01] [3.16097360e-01 6.83902640e-01 6.83902640e-01] [8.16097360e-01 8.16097360e-01 1.83902640e-01] [1.83902640e-01 1.83902640e-01 1.83902640e-01] [8.16097360e-01 1.83902640e-01 8.16097360e-01] [1.83902640e-01 8.16097360e-01 8.16097360e-01] [0.00000000e+00 3.06782918e-01 1.17820123e-01] [1.07340278e-36 6.93217082e-01 1.17820123e-01] [0.00000000e+00 3.06782918e-01 8.82179877e-01] [0.00000000e+00 6.93217082e-01 8.82179877e-01] [1.17820123e-01 1.89415112e-35 3.06782918e-01] [1.17820123e-01 7.57660447e-35 6.93217082e-01] [8.82179877e-01 1.89415112e-35 3.06782918e-01] [8.82179877e-01 0.00000000e+00 6.93217082e-01] [3.06782918e-01 1.17820123e-01 0.00000000e+00] [6.93217082e-01 1.17820123e-01 0.00000000e+00] [3.06782918e-01 8.82179877e-01 0.00000000e+00] [6.93217082e-01 8.82179877e-01 0.00000000e+00] [8.06782918e-01 5.00000000e-01 3.82179877e-01] [1.93217082e-01 5.00000000e-01 3.82179877e-01] [8.06782918e-01 5.00000000e-01 6.17820123e-01] [1.93217082e-01 5.00000000e-01 6.17820123e-01] [5.00000000e-01 6.17820123e-01 1.93217082e-01] [5.00000000e-01 6.17820123e-01 8.06782918e-01] [5.00000000e-01 3.82179877e-01 1.93217082e-01] [5.00000000e-01 3.82179877e-01 8.06782918e-01] [6.17820123e-01 8.06782918e-01 5.00000000e-01] [6.17820123e-01 1.93217082e-01 5.00000000e-01] [3.82179877e-01 8.06782918e-01 5.00000000e-01] [3.82179877e-01 1.93217082e-01 5.00000000e-01]] cellpar = Cell([[10.167773455424484, 5.447932910850884e-32, -9.128563801551705e-32], [9.416180491162808e-33, 10.167773455424484, 4.123055488143686e-18], [1.086787406092761e-31, 4.123055488143627e-18, 10.167773455424484]]) forces = [[-4.17758280e-32 -2.23836525e-64 3.75060787e-64] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.56025328e-64 3.34206624e-31 4.17758280e-32] [-4.85210762e-64 -4.17758280e-32 -4.17758280e-32] [-2.08879140e-32 1.35521554e-49 3.34206624e-31] [ 2.08879140e-32 1.11918263e-64 -1.87530393e-64] [ 1.87095448e-09 1.87095448e-09 1.87095448e-09] [-1.87095448e-09 -1.87095448e-09 1.87095448e-09] [-1.87095448e-09 1.87095448e-09 -1.87095448e-09] [ 1.87095448e-09 -1.87095448e-09 -1.87095448e-09] [ 1.87095448e-09 1.87095448e-09 -1.87095448e-09] [-1.87095448e-09 -1.87095448e-09 -1.87095448e-09] [ 1.87095448e-09 -1.87095448e-09 1.87095448e-09] [-1.87095448e-09 1.87095448e-09 1.87095448e-09] [-1.87095448e-09 -1.87095448e-09 -1.87095448e-09] [ 1.87095448e-09 1.87095448e-09 -1.87095448e-09] [ 1.87095448e-09 -1.87095448e-09 1.87095448e-09] [-1.87095448e-09 1.87095448e-09 1.87095448e-09] [-1.87095448e-09 -1.87095448e-09 1.87095448e-09] [ 1.87095448e-09 1.87095448e-09 1.87095448e-09] [-1.87095448e-09 1.87095448e-09 -1.87095448e-09] [ 1.87095448e-09 -1.87095448e-09 -1.87095448e-09] [ 8.35516559e-32 3.24558595e-09 -2.54028340e-09] [-4.17758280e-32 -3.24558595e-09 -2.54028340e-09] [ 3.01576176e-41 3.24558595e-09 2.54028340e-09] [ 4.17758280e-32 -3.24558595e-09 2.54028340e-09] [-2.54028340e-09 1.31617611e-27 3.24558595e-09] [-2.54028340e-09 -1.31617611e-27 -3.24558595e-09] [ 2.54028340e-09 1.31609256e-27 3.24558595e-09] [ 2.54028340e-09 -1.31609256e-27 -3.24558595e-09] [ 3.24558595e-09 -2.54028340e-09 -1.03000720e-27] [-3.24558595e-09 -2.54028340e-09 -1.03017430e-27] [ 3.24558595e-09 2.54028340e-09 1.03013253e-27] [-3.24558595e-09 2.54028340e-09 1.03013253e-27] [ 3.24558595e-09 1.03003853e-27 2.54028340e-09] [-3.24558595e-09 1.03011164e-27 2.54028340e-09] [ 3.24558595e-09 -1.03013253e-27 -2.54028340e-09] [-3.24558595e-09 -1.03008031e-27 -2.54028340e-09] [-1.04439570e-32 -2.54028340e-09 -3.24558595e-09] [-1.56659355e-32 -2.54028340e-09 3.24558595e-09] [-6.26637420e-32 2.54028340e-09 -3.24558595e-09] [-3.13318709e-32 2.54028340e-09 3.24558595e-09] [-2.54028340e-09 3.24558595e-09 1.31607167e-27] [-2.54028340e-09 -3.24558595e-09 -1.31609256e-27] [ 2.54028340e-09 3.24558595e-09 1.31605078e-27] [ 2.54028340e-09 -3.24558595e-09 -1.31602989e-27]] stress = [-5.37824451e-11 -5.37824451e-11 -5.37824451e-11 -1.87439311e-27 -1.19225386e-34 6.71616397e-53] energy per atom = -4.597571612362644 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0