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: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 16:39:19 -210.225366 0.285964 BFGS: 1 16:39:19 -210.232133 0.281260 BFGS: 2 16:39:19 -210.263867 0.236074 BFGS: 3 16:39:19 -210.269530 0.226930 BFGS: 4 16:39:19 -210.296467 0.186772 BFGS: 5 16:39:19 -210.319273 0.148626 BFGS: 6 16:39:19 -210.339289 0.146836 BFGS: 7 16:39:19 -210.357130 0.135995 BFGS: 8 16:39:19 -210.372594 0.116036 BFGS: 9 16:39:19 -210.384527 0.095225 BFGS: 10 16:39:19 -210.389382 0.046682 BFGS: 11 16:39:20 -210.390307 0.017513 BFGS: 12 16:39:20 -210.390576 0.004897 BFGS: 13 16:39:20 -210.390586 0.002790 BFGS: 14 16:39:20 -210.390590 0.001028 BFGS: 15 16:39:20 -210.390591 0.000174 BFGS: 16 16:39:20 -210.390591 0.000036 BFGS: 17 16:39:20 -210.390591 0.000005 BFGS: 18 16:39:20 -210.390591 0.000000 BFGS: 19 16:39:20 -210.390591 0.000000 BFGS: 20 16:39:20 -210.390591 0.000000 BFGS: 21 16:39:20 -210.390591 0.000000 Minimization converged after 21 steps. Maximum force component: 1.4461792608639065e-09 eV/Angstrom Maximum stress component: 4.002115317711146e-12 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 7.59377694e-35] [5.00000000e-01 7.50000000e-01 7.59377694e-35] [1.50805364e-36 5.00000000e-01 2.50000000e-01] [1.31655252e-35 5.00000000e-01 7.50000000e-01] [6.83803415e-01 6.83803415e-01 6.83803415e-01] [3.16196585e-01 3.16196585e-01 6.83803415e-01] [3.16196585e-01 6.83803415e-01 3.16196585e-01] [6.83803415e-01 3.16196585e-01 3.16196585e-01] [1.83803415e-01 1.83803415e-01 8.16196585e-01] [8.16196585e-01 8.16196585e-01 8.16196585e-01] [1.83803415e-01 8.16196585e-01 1.83803415e-01] [8.16196585e-01 1.83803415e-01 1.83803415e-01] [3.16196585e-01 3.16196585e-01 3.16196585e-01] [6.83803415e-01 6.83803415e-01 3.16196585e-01] [6.83803415e-01 3.16196585e-01 6.83803415e-01] [3.16196585e-01 6.83803415e-01 6.83803415e-01] [8.16196585e-01 8.16196585e-01 1.83803415e-01] [1.83803415e-01 1.83803415e-01 1.83803415e-01] [8.16196585e-01 1.83803415e-01 8.16196585e-01] [1.83803415e-01 8.16196585e-01 8.16196585e-01] [5.74989049e-37 3.07533779e-01 1.17157835e-01] [0.00000000e+00 6.92466221e-01 1.17157835e-01] [2.45304764e-37 3.07533779e-01 8.82842165e-01] [0.00000000e+00 6.92466221e-01 8.82842165e-01] [1.17157835e-01 0.00000000e+00 3.07533779e-01] [1.17157835e-01 0.00000000e+00 6.92466221e-01] [8.82842165e-01 0.00000000e+00 3.07533779e-01] [8.82842165e-01 0.00000000e+00 6.92466221e-01] [3.07533779e-01 1.17157835e-01 9.49222118e-36] [6.92466221e-01 1.17157835e-01 0.00000000e+00] [3.07533779e-01 8.82842165e-01 2.27813308e-34] [6.92466221e-01 8.82842165e-01 7.59377694e-35] [8.07533779e-01 5.00000000e-01 3.82842165e-01] [1.92466221e-01 5.00000000e-01 3.82842165e-01] [8.07533779e-01 5.00000000e-01 6.17157835e-01] [1.92466221e-01 5.00000000e-01 6.17157835e-01] [5.00000000e-01 6.17157835e-01 1.92466221e-01] [5.00000000e-01 6.17157835e-01 8.07533779e-01] [5.00000000e-01 3.82842165e-01 1.92466221e-01] [5.00000000e-01 3.82842165e-01 8.07533779e-01] [6.17157835e-01 8.07533779e-01 5.00000000e-01] [6.17157835e-01 1.92466221e-01 5.00000000e-01] [3.82842165e-01 8.07533779e-01 5.00000000e-01] [3.82842165e-01 1.92466221e-01 5.00000000e-01]] cellpar = Cell([[10.144780173970018, -6.440180827550173e-32, 3.702081462398837e-32], [-8.870453426864203e-32, 10.144780173970018, 5.1069338617075385e-18], [-4.750880763507188e-34, 5.106933861707561e-18, 10.144780173970018]]) forces = [[-1.66725426e-31 1.05841810e-63 -6.08422361e-64] [ 6.66901706e-31 2.21432207e-32 1.11470098e-50] [ 8.74511243e-63 -1.00035256e-30 3.90762718e-32] [-9.47585427e-63 1.08371527e-30 5.45547772e-49] [ 4.68473012e-65 -5.03582559e-49 -1.00035256e-30] [-3.12610175e-32 5.03582559e-49 1.00035256e-30] [-8.82365229e-10 -8.82365229e-10 -8.82365229e-10] [ 8.82365229e-10 8.82365229e-10 -8.82365229e-10] [ 8.82365229e-10 -8.82365229e-10 8.82365229e-10] [-8.82365229e-10 8.82365229e-10 8.82365229e-10] [-8.82365229e-10 -8.82365229e-10 8.82365229e-10] [ 8.82365229e-10 8.82365229e-10 8.82365229e-10] [-8.82365229e-10 8.82365229e-10 -8.82365229e-10] [ 8.82365229e-10 -8.82365229e-10 -8.82365229e-10] [ 8.82365229e-10 8.82365229e-10 8.82365229e-10] [-8.82365229e-10 -8.82365229e-10 8.82365229e-10] [-8.82365229e-10 8.82365229e-10 -8.82365229e-10] [ 8.82365229e-10 -8.82365229e-10 -8.82365229e-10] [ 8.82365229e-10 8.82365229e-10 -8.82365229e-10] [-8.82365229e-10 -8.82365229e-10 -8.82365229e-10] [ 8.82365229e-10 -8.82365229e-10 8.82365229e-10] [-8.82365229e-10 8.82365229e-10 8.82365229e-10] [-1.61189621e-32 3.07769427e-10 1.44617926e-09] [-4.23326278e-33 -3.07769427e-10 1.44617926e-09] [ 2.50739411e-32 3.07769427e-10 -1.44617926e-09] [ 4.23326278e-32 -3.07769427e-10 -1.44617926e-09] [ 1.44617926e-09 1.54890523e-28 3.07769427e-10] [ 1.44617926e-09 -1.54904037e-28 -3.07769427e-10] [-1.44617926e-09 1.54909247e-28 3.07769427e-10] [-1.44617926e-09 -1.54874729e-28 -3.07769427e-10] [ 3.07769427e-10 1.44617926e-09 7.27997377e-28] [-3.07769427e-10 1.44617926e-09 7.28013333e-28] [ 3.07769427e-10 -1.44617926e-09 -7.28010077e-28] [-3.07769427e-10 -1.44617926e-09 -7.27981747e-28] [ 3.07769427e-10 -7.28019195e-28 -1.44617926e-09] [-3.07769427e-10 -7.27946252e-28 -1.44617926e-09] [ 3.07769427e-10 7.27972303e-28 1.44617926e-09] [-3.07769427e-10 7.28055666e-28 1.44617926e-09] [ 3.90762718e-32 1.44617926e-09 -3.07769427e-10] [-3.64711871e-32 1.44617926e-09 3.07769427e-10] [ 6.25220349e-32 -1.44617926e-09 -3.07769427e-10] [ 1.26307754e-41 -1.44617926e-09 3.07769427e-10] [ 1.44617926e-09 3.07769427e-10 1.54911852e-28] [ 1.44617926e-09 -3.07769427e-10 -1.54911852e-28] [-1.44617926e-09 3.07769427e-10 1.54937903e-28] [-1.44617926e-09 -3.07769427e-10 -1.54891011e-28]] stress = [-4.00211532e-12 -4.00211532e-12 -4.00211532e-12 -1.95715089e-28 -3.19377201e-34 -3.23082884e-50] energy per atom = -4.573708494948483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0