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 15:37:43 -57.676013 7.407113 BFGS: 1 15:37:43 -58.671248 6.921598 BFGS: 2 15:37:43 -59.623616 6.435022 BFGS: 3 15:37:43 -60.524577 5.947804 BFGS: 4 15:37:43 -61.363235 5.461120 BFGS: 5 15:37:43 -62.127749 4.977030 BFGS: 6 15:37:44 -62.807416 4.498434 BFGS: 7 15:37:44 -63.394949 4.028803 BFGS: 8 15:37:44 -63.888170 3.571718 BFGS: 9 15:37:44 -64.290470 3.130381 BFGS: 10 15:37:44 -64.609933 2.707249 BFGS: 11 15:37:44 -64.857588 2.303904 BFGS: 12 15:37:44 -65.045503 1.921129 BFGS: 13 15:37:44 -65.185269 1.559142 BFGS: 14 15:37:45 -65.287092 1.217882 BFGS: 15 15:37:45 -65.359464 0.897349 BFGS: 16 15:37:45 -65.409246 0.598061 BFGS: 17 15:37:45 -65.442045 0.509575 BFGS: 18 15:37:45 -65.462937 0.503865 BFGS: 19 15:37:45 -65.474533 0.445973 BFGS: 20 15:37:45 -65.486406 0.344827 BFGS: 21 15:37:45 -65.494229 0.247049 BFGS: 22 15:37:45 -65.500486 0.157854 BFGS: 23 15:37:46 -65.507947 0.175402 BFGS: 24 15:37:46 -65.515701 0.202937 BFGS: 25 15:37:46 -65.519908 0.144605 BFGS: 26 15:37:46 -65.521194 0.082544 BFGS: 27 15:37:46 -65.521558 0.088857 BFGS: 28 15:37:46 -65.522344 0.119027 BFGS: 29 15:37:46 -65.523981 0.147860 BFGS: 30 15:37:46 -65.526708 0.150351 BFGS: 31 15:37:46 -65.529401 0.098726 BFGS: 32 15:37:47 -65.530545 0.033594 BFGS: 33 15:37:47 -65.530719 0.005864 BFGS: 34 15:37:47 -65.530730 0.001428 BFGS: 35 15:37:47 -65.530731 0.000559 BFGS: 36 15:37:47 -65.530731 0.000155 BFGS: 37 15:37:47 -65.530731 0.000013 BFGS: 38 15:37:47 -65.530731 0.000002 BFGS: 39 15:37:47 -65.530731 0.000000 BFGS: 40 15:37:47 -65.530731 0.000000 BFGS: 41 15:37:48 -65.530731 0.000000 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