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_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_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 14:20:07 -211.359130 0.2343 BFGS: 1 14:20:07 -211.378088 0.2300 BFGS: 2 14:20:07 -211.406789 0.2143 BFGS: 3 14:20:08 -211.410292 0.2096 BFGS: 4 14:20:08 -211.422559 0.1847 BFGS: 5 14:20:08 -211.429056 0.1688 BFGS: 6 14:20:08 -211.445849 0.1529 BFGS: 7 14:20:08 -211.461355 0.1604 BFGS: 8 14:20:08 -211.475643 0.1293 BFGS: 9 14:20:08 -211.485884 0.0535 BFGS: 10 14:20:08 -211.487765 0.0355 BFGS: 11 14:20:08 -211.488233 0.0139 BFGS: 12 14:20:08 -211.488286 0.0040 BFGS: 13 14:20:08 -211.488293 0.0008 BFGS: 14 14:20:08 -211.488294 0.0001 BFGS: 15 14:20:08 -211.488294 0.0000 BFGS: 16 14:20:08 -211.488294 0.0000 BFGS: 17 14:20:08 -211.488294 0.0000 BFGS: 18 14:20:08 -211.488294 0.0000 Minimization converged after 18 steps. Maximum force component: 3.249116767445558e-09 eV/Angstrom Maximum stress component: 5.384846223843361e-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] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 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] [4.29734278e-37 3.06782918e-01 1.17820123e-01] [1.28792229e-36 6.93217082e-01 1.17820123e-01] [0.00000000e+00 3.06782918e-01 8.82179877e-01] [4.68256162e-37 6.93217082e-01 8.82179877e-01] [1.17820123e-01 0.00000000e+00 3.06782918e-01] [1.17820123e-01 4.73537779e-36 6.93217082e-01] [8.82179877e-01 1.18384445e-36 3.06782918e-01] [8.82179877e-01 9.47075558e-36 6.93217082e-01] [3.06782918e-01 1.17820123e-01 5.91922224e-37] [6.93217082e-01 1.17820123e-01 1.18384445e-36] [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([[10.167773456859424, 2.8555270878732133e-32, -9.010898514150284e-34], [7.308342010329209e-33, 10.167773456859424, 2.446567031018485e-19], [2.1268246511933887e-32, 2.4465670310183916e-19, 10.167773456859424]]) forces = [[ 1.25327484e-31 -4.17758280e-32 -1.00520890e-51] [-8.35516560e-32 -4.17758280e-32 1.04439570e-32] [-2.08879140e-32 -1.00520890e-51 -4.17758280e-32] [-2.08879140e-32 1.67103312e-31 -4.17758280e-32] [-3.13318710e-32 1.04439570e-32 2.51302224e-52] [-2.08879140e-32 -1.04439570e-32 1.67103312e-31] [ 1.87066070e-09 1.87066070e-09 1.87066070e-09] [-1.87066070e-09 -1.87066070e-09 1.87066070e-09] [-1.87066070e-09 1.87066070e-09 -1.87066070e-09] [ 1.87066070e-09 -1.87066070e-09 -1.87066070e-09] [ 1.87066070e-09 1.87066070e-09 -1.87066070e-09] [-1.87066070e-09 -1.87066070e-09 -1.87066070e-09] [ 1.87066070e-09 -1.87066070e-09 1.87066070e-09] [-1.87066070e-09 1.87066070e-09 1.87066070e-09] [-1.87066070e-09 -1.87066070e-09 -1.87066070e-09] [ 1.87066070e-09 1.87066070e-09 -1.87066070e-09] [ 1.87066070e-09 -1.87066070e-09 1.87066070e-09] [-1.87066070e-09 1.87066070e-09 1.87066070e-09] [-1.87066070e-09 -1.87066070e-09 1.87066070e-09] [ 1.87066070e-09 1.87066070e-09 1.87066070e-09] [-1.87066070e-09 1.87066070e-09 -1.87066070e-09] [ 1.87066070e-09 -1.87066070e-09 -1.87066070e-09] [-2.08879140e-32 3.24911677e-09 -2.54610433e-09] [ 2.08879140e-32 -3.24911677e-09 -2.54610433e-09] [-2.08879140e-32 3.24911677e-09 2.54610433e-09] [ 1.04439570e-31 -3.24911677e-09 2.54610433e-09] [-2.54610433e-09 7.81644981e-29 3.24911677e-09] [-2.54610433e-09 -7.81801640e-29 -3.24911677e-09] [ 2.54610433e-09 7.81749420e-29 3.24911677e-09] [ 2.54610433e-09 -7.80757244e-29 -3.24911677e-09] [ 3.24911677e-09 -2.54610433e-09 -6.12747409e-29] [-3.24911677e-09 -2.54610433e-09 -6.12851848e-29] [ 3.24911677e-09 2.54610433e-09 6.12851848e-29] [-3.24911677e-09 2.54610433e-09 6.13530705e-29] [ 3.24911677e-09 6.12642969e-29 2.54610433e-09] [-3.24911677e-09 6.12642969e-29 2.54610433e-09] [ 3.24911677e-09 -6.12642969e-29 -2.54610433e-09] [-3.24911677e-09 -6.12642969e-29 -2.54610433e-09] [-8.62635443e-42 -2.54610433e-09 -3.24911677e-09] [ 4.96620182e-42 -2.54610433e-09 3.24911677e-09] [-4.96620182e-42 2.54610433e-09 -3.24911677e-09] [ 8.62635443e-42 2.54610433e-09 3.24911677e-09] [-2.54610433e-09 3.24911677e-09 7.81801640e-29] [-2.54610433e-09 -3.24911677e-09 -7.81801640e-29] [ 2.54610433e-09 3.24911677e-09 7.81801640e-29] [ 2.54610433e-09 -3.24911677e-09 -7.81801640e-29]] stress = [-5.38484622e-11 -5.38484622e-11 -5.38484622e-11 1.26802032e-27 -1.19225386e-34 7.39261547e-51] energy per atom = -4.597571599639466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0