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 15:37:37 -61.581022 7.908618 BFGS: 1 15:37:37 -62.643639 7.390231 BFGS: 2 15:37:37 -63.661776 6.870778 BFGS: 3 15:37:37 -64.625858 6.350729 BFGS: 4 15:37:37 -65.523467 5.831405 BFGS: 5 15:37:38 -66.341067 5.315122 BFGS: 6 15:37:38 -67.066562 4.805120 BFGS: 7 15:37:38 -67.692042 4.305213 BFGS: 8 15:37:38 -68.215687 3.819246 BFGS: 9 15:37:38 -68.642047 3.350535 BFGS: 10 15:37:38 -68.980712 2.901500 BFGS: 11 15:37:38 -69.244091 2.473581 BFGS: 12 15:37:38 -69.445222 2.067388 BFGS: 13 15:37:39 -69.596204 1.682981 BFGS: 14 15:37:39 -69.707384 1.320191 BFGS: 15 15:37:39 -69.787180 0.978953 BFGS: 16 15:37:39 -69.842295 0.659750 BFGS: 17 15:37:39 -69.878200 0.509512 BFGS: 18 15:37:39 -69.899953 0.509508 BFGS: 19 15:37:39 -69.911120 0.456247 BFGS: 20 15:37:40 -69.922655 0.368527 BFGS: 21 15:37:40 -69.931517 0.272670 BFGS: 22 15:37:40 -69.938259 0.164465 BFGS: 23 15:37:40 -69.945458 0.166063 BFGS: 24 15:37:40 -69.952586 0.198642 BFGS: 25 15:37:40 -69.956474 0.146412 BFGS: 26 15:37:40 -69.957712 0.087714 BFGS: 27 15:37:41 -69.958138 0.093731 BFGS: 28 15:37:41 -69.959024 0.126051 BFGS: 29 15:37:41 -69.960831 0.155306 BFGS: 30 15:37:41 -69.963729 0.153482 BFGS: 31 15:37:41 -69.966390 0.094972 BFGS: 32 15:37:41 -69.967404 0.031461 BFGS: 33 15:37:41 -69.967542 0.004909 BFGS: 34 15:37:41 -69.967550 0.000902 BFGS: 35 15:37:42 -69.967550 0.000342 BFGS: 36 15:37:42 -69.967550 0.000102 BFGS: 37 15:37:42 -69.967550 0.000009 BFGS: 38 15:37:42 -69.967550 0.000002 BFGS: 39 15:37:42 -69.967550 0.000000 BFGS: 40 15:37:42 -69.967550 0.000000 BFGS: 41 15:37:42 -69.967550 0.000000 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