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: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 16:39:20 -208.128837 0.705130 BFGS: 1 16:39:20 -208.277034 0.468061 BFGS: 2 16:39:20 -208.407219 0.156972 BFGS: 3 16:39:20 -208.411567 0.153101 BFGS: 4 16:39:20 -208.417291 0.144006 BFGS: 5 16:39:20 -208.418987 0.139748 BFGS: 6 16:39:20 -208.423900 0.124205 BFGS: 7 16:39:20 -208.429885 0.102130 BFGS: 8 16:39:20 -208.440162 0.125468 BFGS: 9 16:39:20 -208.449246 0.116157 BFGS: 10 16:39:20 -208.453543 0.052117 BFGS: 11 16:39:20 -208.454206 0.009845 BFGS: 12 16:39:21 -208.454243 0.001214 BFGS: 13 16:39:21 -208.454244 0.000241 BFGS: 14 16:39:21 -208.454244 0.000030 BFGS: 15 16:39:21 -208.454244 0.000002 BFGS: 16 16:39:21 -208.454244 0.000000 BFGS: 17 16:39:21 -208.454244 0.000000 Minimization converged after 17 steps. Maximum force component: 6.4792114804155635e-09 eV/Angstrom Maximum stress component: 3.54114777636427e-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 7.56371627e-35 5.00000000e-01] [7.50000000e-01 7.56371627e-35 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] [1.26847779e-37 5.00000000e-01 7.50000000e-01] [6.84110659e-01 6.84110659e-01 6.84110659e-01] [3.15889341e-01 3.15889341e-01 6.84110659e-01] [3.15889341e-01 6.84110659e-01 3.15889341e-01] [6.84110659e-01 3.15889341e-01 3.15889341e-01] [1.84110659e-01 1.84110659e-01 8.15889341e-01] [8.15889341e-01 8.15889341e-01 8.15889341e-01] [1.84110659e-01 8.15889341e-01 1.84110659e-01] [8.15889341e-01 1.84110659e-01 1.84110659e-01] [3.15889341e-01 3.15889341e-01 3.15889341e-01] [6.84110659e-01 6.84110659e-01 3.15889341e-01] [6.84110659e-01 3.15889341e-01 6.84110659e-01] [3.15889341e-01 6.84110659e-01 6.84110659e-01] [8.15889341e-01 8.15889341e-01 1.84110659e-01] [1.84110659e-01 1.84110659e-01 1.84110659e-01] [8.15889341e-01 1.84110659e-01 8.15889341e-01] [1.84110659e-01 8.15889341e-01 8.15889341e-01] [0.00000000e+00 3.05326546e-01 1.18958420e-01] [1.66459705e-36 6.94673454e-01 1.18958420e-01] [0.00000000e+00 3.05326546e-01 8.81041580e-01] [1.59879493e-36 6.94673454e-01 8.81041580e-01] [1.18958420e-01 0.00000000e+00 3.05326546e-01] [1.18958420e-01 0.00000000e+00 6.94673454e-01] [8.81041580e-01 0.00000000e+00 3.05326546e-01] [8.81041580e-01 0.00000000e+00 6.94673454e-01] [3.05326546e-01 1.18958420e-01 1.89092907e-35] [6.94673454e-01 1.18958420e-01 0.00000000e+00] [3.05326546e-01 8.81041580e-01 0.00000000e+00] [6.94673454e-01 8.81041580e-01 0.00000000e+00] [8.05326546e-01 5.00000000e-01 3.81041580e-01] [1.94673454e-01 5.00000000e-01 3.81041580e-01] [8.05326546e-01 5.00000000e-01 6.18958420e-01] [1.94673454e-01 5.00000000e-01 6.18958420e-01] [5.00000000e-01 6.18958420e-01 1.94673454e-01] [5.00000000e-01 6.18958420e-01 8.05326546e-01] [5.00000000e-01 3.81041580e-01 1.94673454e-01] [5.00000000e-01 3.81041580e-01 8.05326546e-01] [6.18958420e-01 8.05326546e-01 5.00000000e-01] [6.18958420e-01 1.94673454e-01 5.00000000e-01] [3.81041580e-01 8.05326546e-01 5.00000000e-01] [3.81041580e-01 1.94673454e-01 5.00000000e-01]] cellpar = Cell([[10.18509883525078, -5.231421223868659e-32, 4.3185885207317236e-32], [-4.9149580014357726e-32, 10.18509883525078, -1.2694940674620379e-17], [7.825597131684577e-32, -1.2694940674620354e-17, 10.18509883525078]]) forces = [[ 8.36940238e-32 -4.29881634e-64 3.54871422e-64] [-8.36940238e-32 4.29881634e-64 -3.54871422e-64] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.03876898e-64 8.36940238e-32 -1.04318150e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.43052879e-64 -1.04318150e-49 8.36940238e-32] [ 1.61934557e-09 1.61934557e-09 1.61934557e-09] [-1.61934557e-09 -1.61934557e-09 1.61934557e-09] [-1.61934557e-09 1.61934557e-09 -1.61934557e-09] [ 1.61934557e-09 -1.61934557e-09 -1.61934557e-09] [ 1.61934557e-09 1.61934557e-09 -1.61934557e-09] [-1.61934557e-09 -1.61934557e-09 -1.61934557e-09] [ 1.61934557e-09 -1.61934557e-09 1.61934557e-09] [-1.61934557e-09 1.61934557e-09 1.61934557e-09] [-1.61934557e-09 -1.61934557e-09 -1.61934557e-09] [ 1.61934557e-09 1.61934557e-09 -1.61934557e-09] [ 1.61934557e-09 -1.61934557e-09 1.61934557e-09] [-1.61934557e-09 1.61934557e-09 1.61934557e-09] [-1.61934557e-09 -1.61934557e-09 1.61934557e-09] [ 1.61934557e-09 1.61934557e-09 1.61934557e-09] [-1.61934557e-09 1.61934557e-09 -1.61934557e-09] [ 1.61934557e-09 -1.61934557e-09 -1.61934557e-09] [ 3.92213965e-41 2.18848641e-09 6.47921148e-09] [-2.09235059e-32 -2.18848641e-09 6.47921148e-09] [ 2.09235059e-32 2.18848641e-09 -6.47921148e-09] [-3.92213965e-41 -2.18848641e-09 -6.47921148e-09] [ 6.47921148e-09 -2.72788424e-27 2.18848641e-09] [ 6.47921148e-09 2.72780055e-27 -2.18848641e-09] [-6.47921148e-09 -2.72780055e-27 2.18848641e-09] [-6.47921148e-09 2.72780055e-27 -2.18848641e-09] [ 2.18848641e-09 6.47921148e-09 -8.07587957e-27] [-2.18848641e-09 6.47921148e-09 -8.07583772e-27] [ 2.18848641e-09 -6.47921148e-09 8.07579587e-27] [-2.18848641e-09 -6.47921148e-09 8.07587957e-27] [ 2.18848641e-09 8.07592141e-27 -6.47921148e-09] [-2.18848641e-09 8.07575403e-27 -6.47921148e-09] [ 2.18848641e-09 -8.07583772e-27 6.47921148e-09] [-2.18848641e-09 -8.07583772e-27 6.47921148e-09] [-4.80812862e-41 6.47921148e-09 -2.18848641e-09] [-1.44513466e-41 6.47921148e-09 2.18848641e-09] [-8.36940238e-32 -6.47921148e-09 -2.18848641e-09] [ 8.36940239e-32 -6.47921148e-09 2.18848641e-09] [ 6.47921148e-09 2.18848641e-09 -2.72777962e-27] [ 6.47921148e-09 -2.18848641e-09 2.72777962e-27] [-6.47921148e-09 2.18848641e-09 -2.72769593e-27] [-6.47921148e-09 -2.18848641e-09 2.72769593e-27]] stress = [-3.54114778e-11 -3.54114778e-11 -3.54114778e-11 -6.91546178e-27 7.92134092e-35 1.31219525e-51] energy per atom = -4.531614005097051 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0