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 16:59:36 -61.581022 7.908618 BFGS: 1 16:59:36 -62.643639 7.390231 BFGS: 2 16:59:36 -63.661776 6.870778 BFGS: 3 16:59:36 -64.625858 6.350729 BFGS: 4 16:59:36 -65.523467 5.831405 BFGS: 5 16:59:36 -66.341067 5.315122 BFGS: 6 16:59:36 -67.066562 4.805120 BFGS: 7 16:59:36 -67.692042 4.305213 BFGS: 8 16:59:36 -68.215687 3.819246 BFGS: 9 16:59:36 -68.642047 3.350535 BFGS: 10 16:59:36 -68.980712 2.901500 BFGS: 11 16:59:36 -69.244091 2.473581 BFGS: 12 16:59:36 -69.445222 2.067388 BFGS: 13 16:59:36 -69.596204 1.682981 BFGS: 14 16:59:37 -69.707384 1.320191 BFGS: 15 16:59:37 -69.787180 0.978953 BFGS: 16 16:59:37 -69.842295 0.659750 BFGS: 17 16:59:37 -69.878200 0.509512 BFGS: 18 16:59:37 -69.899953 0.509508 BFGS: 19 16:59:37 -69.911120 0.456247 BFGS: 20 16:59:37 -69.922655 0.368527 BFGS: 21 16:59:37 -69.931517 0.272670 BFGS: 22 16:59:37 -69.938259 0.164465 BFGS: 23 16:59:37 -69.945458 0.166063 BFGS: 24 16:59:37 -69.952586 0.198642 BFGS: 25 16:59:37 -69.956474 0.146412 BFGS: 26 16:59:37 -69.957712 0.087714 BFGS: 27 16:59:37 -69.958138 0.093731 BFGS: 28 16:59:37 -69.959024 0.126051 BFGS: 29 16:59:37 -69.960831 0.155306 BFGS: 30 16:59:37 -69.963729 0.153482 BFGS: 31 16:59:37 -69.966390 0.094972 BFGS: 32 16:59:37 -69.967404 0.031461 BFGS: 33 16:59:37 -69.967542 0.004909 BFGS: 34 16:59:37 -69.967550 0.000902 BFGS: 35 16:59:37 -69.967550 0.000342 BFGS: 36 16:59:37 -69.967550 0.000102 BFGS: 37 16:59:37 -69.967550 0.000009 BFGS: 38 16:59:38 -69.967550 0.000002 BFGS: 39 16:59:38 -69.967550 0.000000 BFGS: 40 16:59:38 -69.967550 0.000000 BFGS: 41 16:59:38 -69.967550 0.000000 Minimization converged after 41 steps. Maximum force component: 2.3020463793673937e-09 eV/Angstrom Maximum stress component: 2.1837538711269874e-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 0.00000000e+00] [4.11420153e-37 7.05599562e-01 1.96640191e-34] [0.00000000e+00 7.94400438e-01 5.00000000e-01] [1.41059322e-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 0.00000000e+00] [5.00000000e-01 2.05599562e-01 0.00000000e+00] [2.11926476e-01 1.00000000e+00 1.47230820e-36] [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, -3.6424868307112104e-55, -1.6460491913851897e-37], [-6.681107957092336e-55, 9.599573944285531, -1.6862573049215949e-18], [-1.5628825762408072e-36, -8.798862759708718e-19, 4.897091306613551]]) forces = [[ 1.60217740e-64 -2.30204638e-09 4.04376543e-28] [-1.60217740e-64 2.30204638e-09 -4.04376543e-28] [ 1.60217740e-64 -2.30204638e-09 4.04376543e-28] [-1.60217740e-64 2.30204638e-09 -4.04376543e-28] [ 1.60217740e-64 -2.30204638e-09 4.04376543e-28] [-1.60217740e-64 2.30204638e-09 -4.04376543e-28] [ 1.60217740e-64 -2.30204638e-09 4.04376543e-28] [-1.60217740e-64 2.30204638e-09 -4.04376543e-28] [ 1.59480466e-09 -5.42271784e-51 3.01806553e-32] [-1.59480466e-09 1.01010403e-64 4.56468614e-47] [ 1.59480466e-09 -1.01010403e-64 -4.56468614e-47] [-1.59480466e-09 1.01010403e-64 4.56468614e-47] [ 1.59480466e-09 -5.42271784e-51 3.01806553e-32] [-1.59480466e-09 1.01010403e-64 4.56468614e-47] [ 1.59480466e-09 -1.01010403e-64 -4.56468614e-47] [-1.59480466e-09 1.01010403e-64 4.56468614e-47]] stress = [-5.36241751e-11 -7.63085870e-11 2.18375387e-10 7.61516671e-90 1.09416517e-34 1.10655965e-65] energy per atom = -4.372971858895118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0