element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 15:15:07 -104.536863 0.872785 BFGS: 1 15:15:07 -104.677034 0.397735 BFGS: 2 15:15:07 -104.729015 0.233268 BFGS: 3 15:15:08 -104.750400 0.263193 BFGS: 4 15:15:08 -104.780402 0.294627 BFGS: 5 15:15:08 -104.789126 0.309281 BFGS: 6 15:15:08 -104.807725 0.326365 BFGS: 7 15:15:08 -104.837153 0.459377 BFGS: 8 15:15:08 -104.883411 0.540645 BFGS: 9 15:15:08 -104.984841 0.509319 BFGS: 10 15:15:08 -105.066421 0.576698 BFGS: 11 15:15:08 -105.157007 0.664672 BFGS: 12 15:15:08 -105.247382 0.745802 BFGS: 13 15:15:08 -105.332546 0.827842 BFGS: 14 15:15:08 -105.409029 0.968847 BFGS: 15 15:15:08 -105.433884 1.322157 BFGS: 16 15:15:08 -105.455187 1.021794 BFGS: 17 15:15:08 -105.500539 0.929095 BFGS: 18 15:15:08 -105.519523 1.052263 BFGS: 19 15:15:08 -105.529436 1.064577 BFGS: 20 15:15:08 -105.552385 1.074458 BFGS: 21 15:15:08 -105.573980 1.066814 BFGS: 22 15:15:08 -105.594886 1.045983 BFGS: 23 15:15:08 -105.614543 1.013928 BFGS: 24 15:15:08 -105.632068 0.972491 BFGS: 25 15:15:08 -105.646580 0.922942 BFGS: 26 15:15:08 -105.657296 0.865345 BFGS: 27 15:15:08 -105.663593 0.796172 BFGS: 28 15:15:08 -105.665478 0.809784 BFGS: 29 15:15:08 -105.666579 0.838673 BFGS: 30 15:15:08 -105.666943 0.840768 BFGS: 31 15:15:08 -105.667270 0.834622 BFGS: 32 15:15:08 -105.667319 0.830275 BFGS: 33 15:15:08 -105.667373 0.820663 BFGS: 34 15:15:08 -105.667391 0.818653 BFGS: 35 15:15:08 -105.667550 0.807166 BFGS: 36 15:15:08 -105.667855 0.793583 BFGS: 37 15:15:08 -105.668765 0.767783 BFGS: 38 15:15:08 -105.671029 0.749719 BFGS: 39 15:15:08 -105.677023 0.774138 BFGS: 40 15:15:08 -105.689285 0.797232 BFGS: 41 15:15:08 -105.709380 0.810237 BFGS: 42 15:15:08 -105.739390 0.810290 BFGS: 43 15:15:08 -105.781605 0.795360 BFGS: 44 15:15:08 -105.838770 0.759993 BFGS: 45 15:15:08 -105.915074 0.693568 BFGS: 46 15:15:08 -106.018262 0.580330 BFGS: 47 15:15:08 -106.111094 0.456541 BFGS: 48 15:15:08 -106.172479 0.311329 BFGS: 49 15:15:08 -106.210276 0.212458 BFGS: 50 15:15:08 -106.223080 0.125883 BFGS: 51 15:15:08 -106.225672 0.056269 BFGS: 52 15:15:08 -106.226559 0.012225 BFGS: 53 15:15:08 -106.226657 0.007255 BFGS: 54 15:15:08 -106.226672 0.003983 BFGS: 55 15:15:08 -106.226675 0.001107 BFGS: 56 15:15:08 -106.226675 0.000167 BFGS: 57 15:15:08 -106.226675 0.000020 BFGS: 58 15:15:08 -106.226675 0.000002 BFGS: 59 15:15:08 -106.226675 0.000000 BFGS: 60 15:15:08 -106.226675 0.000000 BFGS: 61 15:15:08 -106.226675 0.000000 Minimization converged after 61 steps. Maximum force component: 6.679837263691184e-09 eV/Angstrom Maximum stress component: 2.68274914112535e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.53982666e-31 3.15687378e-31 2.90871095e-01] [6.66666667e-01 3.33333333e-01 6.24204428e-01] [3.33333333e-01 6.66666667e-01 9.57537761e-01] [1.00000000e+00 1.00000000e+00 7.09128905e-01] [6.66666667e-01 3.33333333e-01 4.24622385e-02] [3.33333333e-01 6.66666667e-01 3.75795572e-01] [7.29271759e-01 7.71521649e-01 2.08040336e-01] [2.28478351e-01 9.57750110e-01 2.08040336e-01] [4.22498898e-02 2.70728241e-01 2.08040336e-01] [3.95938425e-01 1.04854982e-01 5.41373669e-01] [8.95145018e-01 2.91083443e-01 5.41373669e-01] [7.08916557e-01 6.04061575e-01 5.41373669e-01] [6.26050921e-02 4.38188315e-01 8.74707003e-01] [5.61811685e-01 6.24416777e-01 8.74707003e-01] [3.75583223e-01 9.37394908e-01 8.74707003e-01] [2.70728241e-01 2.28478351e-01 7.91959664e-01] [7.71521649e-01 4.22498898e-02 7.91959664e-01] [9.57750110e-01 7.29271759e-01 7.91959664e-01] [9.37394908e-01 5.61811685e-01 1.25292997e-01] [4.38188315e-01 3.75583223e-01 1.25292997e-01] [6.24416777e-01 6.26050921e-02 1.25292997e-01] [6.04061575e-01 8.95145018e-01 4.58626331e-01] [1.04854982e-01 7.08916557e-01 4.58626331e-01] [2.91083443e-01 3.95938425e-01 4.58626331e-01]] cellpar = Cell([[9.377691565715068, 1.1559222458752518e-09, 3.880742657549973e-17], [-4.688845783858588, 8.121319124186353, 1.243355661432268e-16], [2.3628775220947096e-17, 4.7816155134968774e-15, 5.78786316311061]]) forces = [[ 2.65240614e-27 5.36585408e-25 6.49504945e-10] [ 2.65302261e-27 5.36585586e-25 6.49504945e-10] [ 2.65322810e-27 5.36585408e-25 6.49504945e-10] [-2.65220064e-27 -5.36585764e-25 -6.49504945e-10] [-2.65240614e-27 -5.36585408e-25 -6.49504945e-10] [-2.65240614e-27 -5.36585408e-25 -6.49504945e-10] [-5.13905614e-09 -4.45856819e-09 1.97960644e-09] [ 6.43076139e-09 -2.22126908e-09 1.97960644e-09] [-1.29170524e-09 6.67983726e-09 1.97960644e-09] [-5.13905614e-09 -4.45856819e-09 1.97960644e-09] [ 6.43076139e-09 -2.22126908e-09 1.97960644e-09] [-1.29170524e-09 6.67983726e-09 1.97960644e-09] [-5.13905614e-09 -4.45856819e-09 1.97960644e-09] [ 6.43076139e-09 -2.22126908e-09 1.97960644e-09] [-1.29170524e-09 6.67983726e-09 1.97960644e-09] [ 5.13905614e-09 4.45856819e-09 -1.97960644e-09] [-6.43076139e-09 2.22126908e-09 -1.97960644e-09] [ 1.29170524e-09 -6.67983726e-09 -1.97960644e-09] [ 5.13905614e-09 4.45856819e-09 -1.97960644e-09] [-6.43076139e-09 2.22126908e-09 -1.97960644e-09] [ 1.29170524e-09 -6.67983726e-09 -1.97960644e-09] [ 5.13905614e-09 4.45856819e-09 -1.97960644e-09] [-6.43076139e-09 2.22126908e-09 -1.97960644e-09] [ 1.29170524e-09 -6.67983726e-09 -1.97960644e-09]] stress = [ 7.20543210e-11 7.20543210e-11 2.68274914e-10 8.12134051e-26 4.89944913e-26 -1.83253882e-26] energy per atom = -4.426111467274121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0