element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_hP16_193_dg_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9378', '0.68768197', '0.76519901', '0.39902109'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0. ] [0.23480099 0. 0.25 ] [0.60097891 0. 0.25 ]] spacegroup = 193 cell = [[6.9378, 0, 0], [-3.4689, 6.0083110463757, 0], [0, 0, 4.771]] ========================================= Step Time Energy fmax BFGS: 0 18:13:41 -188.779921 9.6723 BFGS: 1 18:13:41 -190.603515 9.4025 BFGS: 2 18:13:41 -192.067193 8.9965 BFGS: 3 18:13:42 -193.345123 8.5319 BFGS: 4 18:13:42 -194.493121 8.0300 BFGS: 5 18:13:42 -195.537027 7.5088 BFGS: 6 18:13:43 -196.488509 6.9662 BFGS: 7 18:13:43 -197.352750 6.3788 BFGS: 8 18:13:44 -198.130845 5.7603 BFGS: 9 18:13:44 -198.822730 5.1182 BFGS: 10 18:13:44 -199.426055 4.4342 BFGS: 11 18:13:44 -199.936832 3.7054 BFGS: 12 18:13:45 -200.350658 2.9392 BFGS: 13 18:13:45 -200.663224 2.1201 BFGS: 14 18:13:45 -200.868545 1.2541 BFGS: 15 18:13:45 -200.961371 0.3292 BFGS: 16 18:13:45 -200.967069 0.1129 BFGS: 17 18:13:45 -200.967260 0.0941 BFGS: 18 18:13:46 -200.967655 0.0133 BFGS: 19 18:13:46 -200.967665 0.0077 BFGS: 20 18:13:46 -200.967671 0.0003 BFGS: 21 18:13:47 -200.967671 0.0000 BFGS: 22 18:13:47 -200.967671 0.0000 BFGS: 23 18:13:47 -200.967671 0.0000 BFGS: 24 18:13:48 -200.967671 0.0000 Minimization converged after 24 steps. Maximum force component: 1.7846689119411389e-09 eV/Angstrom Maximum stress component: 7.382989354602494e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 0.00000000e+00] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [2.37134847e-01 3.33333326e-09 2.50000000e-01] [9.99999997e-01 2.37134853e-01 2.50000000e-01] [7.62865147e-01 7.62865153e-01 2.50000000e-01] [7.62865147e-01 3.33333326e-09 7.50000000e-01] [9.99999997e-01 7.62865153e-01 7.50000000e-01] [2.37134847e-01 2.37134853e-01 7.50000000e-01] [5.93961477e-01 3.33333326e-09 2.50000000e-01] [9.99999997e-01 5.93961484e-01 2.50000000e-01] [4.06038516e-01 4.06038523e-01 2.50000000e-01] [4.06038516e-01 3.33333326e-09 7.50000000e-01] [9.99999997e-01 4.06038523e-01 7.50000000e-01] [5.93961477e-01 5.93961484e-01 7.50000000e-01]] cellpar = Cell([[6.604294727293208, 1.8743212143222958e-17, 3.385156287440218e-37], [-3.302147363646604, 5.719487007915533, -1.034203217793941e-37], [1.0943712648907555e-36, -6.13527558054019e-36, 4.6093674939245615]]) forces = [[-8.68311653e-31 -1.50395990e-30 1.51506242e-31] [ 1.84516226e-30 -1.69195489e-30 -5.30271848e-31] [ 2.60493496e-30 -1.50395990e-30 -3.03012484e-31] [ 1.19392852e-30 1.87994987e-31 -9.09037453e-31] [ 1.14413498e-09 3.24859780e-27 1.51506242e-31] [-5.72067492e-10 9.90849962e-10 -1.79166456e-47] [-5.72067492e-10 -9.90849962e-10 -4.07281590e-47] [-1.14413498e-09 -3.24859780e-27 -1.51506242e-31] [ 5.72067492e-10 -9.90849962e-10 1.79166456e-47] [ 5.72067492e-10 9.90849962e-10 4.07281590e-47] [-1.78466891e-09 -5.06344686e-27 -1.51506242e-31] [ 8.92334456e-10 -1.54556862e-09 2.79471224e-47] [ 8.92334456e-10 1.54556862e-09 -1.81807491e-30] [ 1.78466891e-09 5.06194290e-27 1.51506242e-31] [-8.92334456e-10 1.54556862e-09 -2.79471224e-47] [-8.92334456e-10 -1.54556862e-09 -1.93170459e-30]] stress = [ 2.44409164e-11 2.44409164e-11 -7.38298935e-11 -4.36373957e-33 -1.07974552e-33 -4.08794859e-28] energy per atom = -12.560479412290908 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0