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 16:37:48 -211.359131 0.234293 BFGS: 1 16:37:48 -211.378089 0.230000 BFGS: 2 16:37:48 -211.406790 0.214261 BFGS: 3 16:37:48 -211.410293 0.209561 BFGS: 4 16:37:48 -211.422559 0.184659 BFGS: 5 16:37:48 -211.429057 0.168800 BFGS: 6 16:37:48 -211.445850 0.152914 BFGS: 7 16:37:48 -211.461355 0.160446 BFGS: 8 16:37:49 -211.475644 0.129286 BFGS: 9 16:37:49 -211.485885 0.053528 BFGS: 10 16:37:49 -211.487766 0.035514 BFGS: 11 16:37:49 -211.488234 0.013913 BFGS: 12 16:37:49 -211.488287 0.003987 BFGS: 13 16:37:49 -211.488294 0.000810 BFGS: 14 16:37:49 -211.488294 0.000109 BFGS: 15 16:37:49 -211.488294 0.000013 BFGS: 16 16:37:49 -211.488294 0.000002 BFGS: 17 16:37:49 -211.488294 0.000000 BFGS: 18 16:37:49 -211.488294 0.000000 Minimization converged after 18 steps. Maximum force component: 3.2455817349357862e-09 eV/Angstrom Maximum stress component: 5.378200202943506e-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 9.47075558e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.78830223e-35] [5.00000000e-01 7.50000000e-01 1.21225671e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.02716264e-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] [1.08514393e-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 0.00000000e+00 3.06782918e-01] [1.17820123e-01 0.00000000e+00 6.93217082e-01] [8.82179877e-01 0.00000000e+00 3.06782918e-01] [8.82179877e-01 0.00000000e+00 6.93217082e-01] [3.06782918e-01 1.17820123e-01 7.57660447e-35] [6.93217082e-01 1.17820123e-01 4.73537779e-35] [3.06782918e-01 8.82179877e-01 3.03064179e-34] [6.93217082e-01 8.82179877e-01 1.51532089e-34] [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([[10.167773455424486, 6.899535145444743e-32, -9.381270585018585e-32], [2.4770997797877064e-32, 10.167773455424486, 4.237087545132884e-18], [1.138869881438943e-31, 4.237087545132818e-18, 10.167773455424486]]) forces = [[-3.34206624e-31 -1.67103312e-31 -6.96348483e-50] [ 3.34206624e-31 6.96348483e-50 1.67103312e-31] [-1.87168735e-63 -6.96348483e-50 -1.67103312e-31] [ 1.67103312e-31 -4.17758280e-31 -1.74087121e-49] [-1.67103312e-31 6.96348483e-50 1.67103312e-31] [-3.33627320e-63 1.67103312e-31 -3.34206624e-31] [ 1.87094491e-09 1.87094491e-09 1.87094491e-09] [-1.87094491e-09 -1.87094491e-09 1.87094491e-09] [-1.87094491e-09 1.87094491e-09 -1.87094491e-09] [ 1.87094491e-09 -1.87094491e-09 -1.87094491e-09] [ 1.87094491e-09 1.87094491e-09 -1.87094491e-09] [-1.87094491e-09 -1.87094491e-09 -1.87094491e-09] [ 1.87094491e-09 -1.87094491e-09 1.87094491e-09] [-1.87094491e-09 1.87094491e-09 1.87094491e-09] [-1.87094491e-09 -1.87094491e-09 -1.87094491e-09] [ 1.87094491e-09 1.87094491e-09 -1.87094491e-09] [ 1.87094491e-09 -1.87094491e-09 1.87094491e-09] [-1.87094491e-09 1.87094491e-09 1.87094491e-09] [-1.87094491e-09 -1.87094491e-09 1.87094491e-09] [ 1.87094491e-09 1.87094491e-09 1.87094491e-09] [-1.87094491e-09 1.87094491e-09 -1.87094491e-09] [ 1.87094491e-09 -1.87094491e-09 -1.87094491e-09] [-4.17758280e-32 3.24558173e-09 -2.54028099e-09] [-2.08879140e-31 -3.24558173e-09 -2.54028099e-09] [ 8.35516560e-32 3.24558173e-09 2.54028099e-09] [ 1.67103312e-31 -3.24558173e-09 2.54028099e-09] [-2.54028099e-09 1.35265730e-27 3.24558173e-09] [-2.54028099e-09 -1.35261553e-27 -3.24558173e-09] [ 2.54028099e-09 1.35257375e-27 3.24558173e-09] [ 2.54028099e-09 -1.35232310e-27 -3.24558173e-09] [ 3.24558173e-09 -2.54028099e-09 -1.05849559e-27] [-3.24558173e-09 -2.54028099e-09 -1.05895513e-27] [ 3.24558173e-09 2.54028099e-09 1.05878803e-27] [-3.24558173e-09 2.54028099e-09 1.05866270e-27] [ 3.24558173e-09 1.05857915e-27 2.54028099e-09] [-3.24558173e-09 1.05841204e-27 2.54028099e-09] [ 3.24558173e-09 -1.05841204e-27 -2.54028099e-09] [-3.24558173e-09 -1.05874625e-27 -2.54028099e-09] [ 1.67103312e-31 -2.54028099e-09 -3.24558173e-09] [ 3.34206624e-31 -2.54028099e-09 3.24558173e-09] [-1.67103312e-31 2.54028099e-09 -3.24558173e-09] [ 4.25417448e-41 2.54028099e-09 3.24558173e-09] [-2.54028099e-09 3.24558173e-09 1.35265730e-27] [-2.54028099e-09 -3.24558173e-09 -1.35232310e-27] [ 2.54028099e-09 3.24558173e-09 1.35249020e-27] [ 2.54028099e-09 -3.24558173e-09 -1.35265730e-27]] stress = [-5.37820020e-11 -5.37820020e-11 -5.37820020e-11 9.03295430e-27 3.97417953e-35 -4.32959110e-51] energy per atom = -4.597571612362643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0