element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:04 -61.581022 7.9086 BFGS: 1 16:52:04 -62.643639 7.3902 BFGS: 2 16:52:04 -63.661776 6.8708 BFGS: 3 16:52:04 -64.625858 6.3507 BFGS: 4 16:52:04 -65.523467 5.8314 BFGS: 5 16:52:04 -66.341067 5.3151 BFGS: 6 16:52:04 -67.066562 4.8051 BFGS: 7 16:52:04 -67.692042 4.3052 BFGS: 8 16:52:04 -68.215687 3.8192 BFGS: 9 16:52:04 -68.642047 3.3505 BFGS: 10 16:52:04 -68.980712 2.9015 BFGS: 11 16:52:04 -69.244091 2.4736 BFGS: 12 16:52:04 -69.445222 2.0674 BFGS: 13 16:52:04 -69.596204 1.6830 BFGS: 14 16:52:04 -69.707384 1.3202 BFGS: 15 16:52:04 -69.787180 0.9790 BFGS: 16 16:52:04 -69.842295 0.6598 BFGS: 17 16:52:04 -69.878200 0.5095 BFGS: 18 16:52:04 -69.899953 0.5095 BFGS: 19 16:52:04 -69.911120 0.4562 BFGS: 20 16:52:04 -69.922655 0.3685 BFGS: 21 16:52:04 -69.931517 0.2727 BFGS: 22 16:52:04 -69.938259 0.1645 BFGS: 23 16:52:04 -69.945458 0.1661 BFGS: 24 16:52:04 -69.952586 0.1986 BFGS: 25 16:52:04 -69.956474 0.1464 BFGS: 26 16:52:04 -69.957712 0.0877 BFGS: 27 16:52:04 -69.958138 0.0937 BFGS: 28 16:52:04 -69.959024 0.1261 BFGS: 29 16:52:04 -69.960831 0.1553 BFGS: 30 16:52:04 -69.963729 0.1535 BFGS: 31 16:52:04 -69.966390 0.0950 BFGS: 32 16:52:04 -69.967404 0.0315 BFGS: 33 16:52:04 -69.967542 0.0049 BFGS: 34 16:52:05 -69.967550 0.0009 BFGS: 35 16:52:05 -69.967550 0.0003 BFGS: 36 16:52:05 -69.967550 0.0001 BFGS: 37 16:52:05 -69.967550 0.0000 BFGS: 38 16:52:05 -69.967550 0.0000 BFGS: 39 16:52:05 -69.967550 0.0000 BFGS: 40 16:52:05 -69.967550 0.0000 BFGS: 41 16:52:05 -69.967550 0.0000 Minimization converged after 41 steps. Maximum force component: 2.302058823080989e-09 eV/Angstrom Maximum stress component: 2.183766372594661e-10 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'] basis = [[0.00000000e+00 2.94400438e-01 3.93280383e-34] [2.23178910e-37 7.05599562e-01 6.29248613e-34] [0.00000000e+00 7.94400438e-01 5.00000000e-01] [3.76159627e-37 2.05599562e-01 5.00000000e-01] [5.00000000e-01 2.94400438e-01 5.00000000e-01] [5.00000000e-01 7.05599562e-01 5.00000000e-01] [5.00000000e-01 7.94400438e-01 1.57312153e-33] [5.00000000e-01 2.05599562e-01 1.57312153e-34] [2.11926476e-01 1.00000000e+00 0.00000000e+00] [7.88073524e-01 1.00000000e+00 0.00000000e+00] [2.11926476e-01 5.00000000e-01 5.00000000e-01] [7.88073524e-01 5.00000000e-01 5.00000000e-01] [7.11926476e-01 1.00000000e+00 5.00000000e-01] [2.88073524e-01 1.00000000e+00 5.00000000e-01] [7.11926476e-01 5.00000000e-01 0.00000000e+00] [2.88073524e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.750947229084381, -3.23197978104563e-55, -1.8654713019999173e-37], [6.212793438451074e-54, 9.59957394428553, 1.1139140777948183e-17], [-7.61424568411422e-37, 5.7655449971715664e-18, 4.897091306613553]]) forces = [[-1.48988028e-63 -2.30205882e-09 -2.67125994e-27] [ 1.48988028e-63 2.30205882e-09 2.67125994e-27] [-1.48988028e-63 -2.30205882e-09 -2.67125994e-27] [ 1.48988028e-63 2.30205882e-09 2.67125994e-27] [-1.48988028e-63 -2.30205882e-09 -2.67125994e-27] [ 1.48988028e-63 2.30205882e-09 2.67125994e-27] [-1.48988028e-63 -2.30205882e-09 -2.67125994e-27] [-1.10759215e-33 2.30205882e-09 2.67125994e-27] [ 1.59480129e-09 -3.55329144e-50 -3.01806553e-32] [-1.59480129e-09 3.55329144e-50 3.01806553e-32] [ 1.59480129e-09 -8.96263751e-65 -5.17315831e-47] [-1.59480129e-09 7.10658288e-50 6.03613106e-32] [ 1.59480129e-09 -3.55329144e-50 -3.01806553e-32] [-1.59480129e-09 3.55329144e-50 3.01806553e-32] [ 1.59480129e-09 -8.96263751e-65 -5.17315831e-47] [-1.59480129e-09 7.10658288e-50 6.03613106e-32]] stress = [-5.36242597e-11 -7.63084417e-11 2.18376637e-10 -1.69438778e-26 -2.73541291e-35 -1.02899181e-64] energy per atom = -4.372971858895113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0