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_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 -57.676013 7.4071 BFGS: 1 16:52:04 -58.671248 6.9216 BFGS: 2 16:52:04 -59.623616 6.4350 BFGS: 3 16:52:04 -60.524577 5.9478 BFGS: 4 16:52:04 -61.363235 5.4611 BFGS: 5 16:52:04 -62.127749 4.9770 BFGS: 6 16:52:04 -62.807416 4.4984 BFGS: 7 16:52:04 -63.394949 4.0288 BFGS: 8 16:52:04 -63.888170 3.5717 BFGS: 9 16:52:04 -64.290470 3.1304 BFGS: 10 16:52:04 -64.609933 2.7072 BFGS: 11 16:52:04 -64.857588 2.3039 BFGS: 12 16:52:04 -65.045503 1.9211 BFGS: 13 16:52:04 -65.185269 1.5591 BFGS: 14 16:52:04 -65.287092 1.2179 BFGS: 15 16:52:04 -65.359464 0.8973 BFGS: 16 16:52:04 -65.409246 0.5981 BFGS: 17 16:52:04 -65.442045 0.5096 BFGS: 18 16:52:04 -65.462937 0.5039 BFGS: 19 16:52:04 -65.474533 0.4460 BFGS: 20 16:52:04 -65.486406 0.3448 BFGS: 21 16:52:04 -65.494229 0.2470 BFGS: 22 16:52:04 -65.500486 0.1579 BFGS: 23 16:52:04 -65.507947 0.1754 BFGS: 24 16:52:04 -65.515701 0.2029 BFGS: 25 16:52:04 -65.519908 0.1446 BFGS: 26 16:52:04 -65.521194 0.0825 BFGS: 27 16:52:04 -65.521558 0.0889 BFGS: 28 16:52:04 -65.522344 0.1190 BFGS: 29 16:52:04 -65.523981 0.1479 BFGS: 30 16:52:04 -65.526708 0.1504 BFGS: 31 16:52:05 -65.529401 0.0987 BFGS: 32 16:52:05 -65.530545 0.0336 BFGS: 33 16:52:05 -65.530719 0.0059 BFGS: 34 16:52:05 -65.530730 0.0014 BFGS: 35 16:52:05 -65.530731 0.0006 BFGS: 36 16:52:05 -65.530731 0.0002 BFGS: 37 16:52:05 -65.530731 0.0000 BFGS: 38 16:52:05 -65.530731 0.0000 BFGS: 39 16:52:05 -65.530731 0.0000 BFGS: 40 16:52:05 -65.530731 0.0000 BFGS: 41 16:52:05 -65.530731 0.0000 Minimization converged after 41 steps. Maximum force component: 3.499536614160783e-09 eV/Angstrom Maximum stress component: 3.3254350024676664e-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 5.03398890e-33] [2.11293962e-36 7.05599562e-01 0.00000000e+00] [0.00000000e+00 7.94400438e-01 5.00000000e-01] [2.25692619e-36 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 2.01359556e-32] [5.00000000e-01 2.05599562e-01 0.00000000e+00] [2.11926476e-01 1.00000000e+00 5.61298553e-37] [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([[5.7509472290701895, 7.5510024251697e-54, -1.5445780371065252e-37], [-2.6479773082673205e-52, 9.599573944158951, 1.481852875773575e-16], [6.541004372274754e-37, 7.247279087072875e-17, 4.897091306794414]]) forces = [[-4.43036859e-33 -3.49953661e-09 -5.40211308e-26] [ 8.86073718e-33 3.49953661e-09 5.40211308e-26] [-4.43036859e-33 -3.49953661e-09 -5.40211308e-26] [ 1.10759215e-32 3.49953661e-09 5.40211308e-26] [ 9.65323419e-62 -3.49953661e-09 -5.40211308e-26] [-9.65323419e-62 3.49953661e-09 5.40211308e-26] [ 9.65323419e-62 -3.49953661e-09 -5.40211308e-26] [-9.65323419e-62 3.49953661e-09 5.40211308e-26] [ 2.35290606e-09 3.08936922e-63 -6.31938858e-47] [-2.35290606e-09 -3.08936922e-63 6.31938858e-47] [ 2.35290606e-09 -4.46648058e-49 -3.01806553e-32] [-2.35290606e-09 4.46648058e-49 3.01806553e-32] [ 2.35290606e-09 -2.23324029e-49 -1.50903277e-32] [-2.35290606e-09 2.23324029e-49 1.50903277e-32] [ 2.35290606e-09 -2.23324029e-49 -1.50903277e-32] [-2.35290606e-09 2.23324029e-49 1.50903277e-32]] stress = [-6.04937727e-11 -6.20282356e-11 3.32543500e-10 1.89772673e-25 6.83853228e-36 -2.33394739e-52] energy per atom = -4.095670662832117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0