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 14:21:21 -208.128837 0.7051 BFGS: 1 14:21:21 -208.277034 0.4681 BFGS: 2 14:21:22 -208.407219 0.1570 BFGS: 3 14:21:22 -208.411567 0.1531 BFGS: 4 14:21:22 -208.417291 0.1440 BFGS: 5 14:21:22 -208.418987 0.1397 BFGS: 6 14:21:22 -208.423900 0.1242 BFGS: 7 14:21:22 -208.429885 0.1021 BFGS: 8 14:21:22 -208.440162 0.1255 BFGS: 9 14:21:22 -208.449246 0.1162 BFGS: 10 14:21:22 -208.453543 0.0521 BFGS: 11 14:21:22 -208.454206 0.0098 BFGS: 12 14:21:22 -208.454243 0.0012 BFGS: 13 14:21:22 -208.454244 0.0002 BFGS: 14 14:21:22 -208.454244 0.0000 BFGS: 15 14:21:22 -208.454244 0.0000 BFGS: 16 14:21:22 -208.454244 0.0000 BFGS: 17 14:21:22 -208.454244 0.0000 Minimization converged after 17 steps. Maximum force component: 6.479216404717271e-09 eV/Angstrom Maximum stress component: 3.5411851563428826e-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] [5.95583804e-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] [1.95325449e-36 3.05326546e-01 1.18958420e-01] [2.65704499e-36 6.94673454e-01 1.18958420e-01] [0.00000000e+00 3.05326546e-01 8.81041580e-01] [0.00000000e+00 6.94673454e-01 8.81041580e-01] [1.18958420e-01 0.00000000e+00 3.05326546e-01] [1.18958420e-01 1.51274325e-34 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 0.00000000e+00] [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([[10.185098835250779, 7.536905766805702e-32, 3.547828596253734e-33], [3.213652793594139e-32, 10.185098835250779, -1.217551358003295e-17], [8.300718164569282e-32, -1.2175513580032916e-17, 10.185098835250779]]) forces = [[-4.18470119e-32 -3.09665120e-64 -1.45767879e-65] [-8.36940238e-32 -6.19330240e-64 -2.91535758e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.61935166e-09 1.61935166e-09 1.61935166e-09] [-1.61935166e-09 -1.61935166e-09 1.61935166e-09] [-1.61935166e-09 1.61935166e-09 -1.61935166e-09] [ 1.61935166e-09 -1.61935166e-09 -1.61935166e-09] [ 1.61935166e-09 1.61935166e-09 -1.61935166e-09] [-1.61935166e-09 -1.61935166e-09 -1.61935166e-09] [ 1.61935166e-09 -1.61935166e-09 1.61935166e-09] [-1.61935166e-09 1.61935166e-09 1.61935166e-09] [-1.61935166e-09 -1.61935166e-09 -1.61935166e-09] [ 1.61935166e-09 1.61935166e-09 -1.61935166e-09] [ 1.61935166e-09 -1.61935166e-09 1.61935166e-09] [-1.61935166e-09 1.61935166e-09 1.61935166e-09] [-1.61935166e-09 -1.61935166e-09 1.61935166e-09] [ 1.61935166e-09 1.61935166e-09 1.61935166e-09] [-1.61935166e-09 1.61935166e-09 -1.61935166e-09] [ 1.61935166e-09 -1.61935166e-09 -1.61935166e-09] [ 5.23087655e-33 2.18848504e-09 6.47921640e-09] [ 2.09235060e-32 -2.18848504e-09 6.47921640e-09] [ 4.18470119e-32 2.18848504e-09 -6.47921640e-09] [-5.97099560e-41 -2.18848504e-09 -6.47921640e-09] [ 6.47921640e-09 -2.61616797e-27 2.18848504e-09] [ 6.47921640e-09 2.61619936e-27 -2.18848504e-09] [-6.47921640e-09 -2.61613659e-27 2.18848504e-09] [-6.47921640e-09 2.61615751e-27 -2.18848504e-09] [ 2.18848504e-09 6.47921640e-09 -7.74541206e-27] [-2.18848504e-09 6.47921640e-09 -7.74542252e-27] [ 2.18848504e-09 -6.47921640e-09 7.74544344e-27] [-2.18848504e-09 -6.47921640e-09 7.74539113e-27] [ 2.18848504e-09 7.74542252e-27 -6.47921640e-09] [-2.18848504e-09 7.74542252e-27 -6.47921640e-09] [ 2.18848504e-09 -7.74543298e-27 6.47921640e-09] [-2.18848504e-09 -7.74544344e-27 6.47921640e-09] [-1.56926295e-32 6.47921640e-09 -2.18848504e-09] [-2.09235059e-32 6.47921640e-09 2.18848504e-09] [ 2.09235059e-32 -6.47921640e-09 -2.18848504e-09] [-2.60768638e-42 -6.47921640e-09 2.18848504e-09] [ 6.47921640e-09 2.18848504e-09 -2.61618890e-27] [ 6.47921640e-09 -2.18848504e-09 2.61613659e-27] [-6.47921640e-09 2.18848504e-09 -2.61616797e-27] [-6.47921640e-09 -2.18848504e-09 2.61618890e-27]] stress = [-3.54118516e-11 -3.54118516e-11 -3.54118516e-11 -3.22276627e-27 -3.20293064e-58 -2.00248726e-59] energy per atom = -4.531614005097044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0