element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:17:35 -181.675346 0.5444 BFGS: 1 15:17:36 -181.709564 0.5430 BFGS: 2 15:17:36 -181.851159 0.5237 BFGS: 3 15:17:36 -181.917065 0.4916 BFGS: 4 15:17:36 -181.958563 0.4492 BFGS: 5 15:17:36 -182.003773 0.3930 BFGS: 6 15:17:36 -182.051083 0.3281 BFGS: 7 15:17:36 -182.096159 0.2717 BFGS: 8 15:17:36 -182.132220 0.2105 BFGS: 9 15:17:36 -182.151647 0.1580 BFGS: 10 15:17:36 -182.167035 0.1496 BFGS: 11 15:17:36 -182.180739 0.1005 BFGS: 12 15:17:36 -182.187780 0.1390 BFGS: 13 15:17:36 -182.192293 0.1296 BFGS: 14 15:17:37 -182.194981 0.0794 BFGS: 15 15:17:37 -182.196079 0.0294 BFGS: 16 15:17:37 -182.196382 0.0151 BFGS: 17 15:17:37 -182.196485 0.0114 BFGS: 18 15:17:37 -182.196539 0.0066 BFGS: 19 15:17:37 -182.196561 0.0045 BFGS: 20 15:17:37 -182.196567 0.0046 BFGS: 21 15:17:37 -182.196570 0.0048 BFGS: 22 15:17:38 -182.196572 0.0048 BFGS: 23 15:17:38 -182.196574 0.0048 BFGS: 24 15:17:38 -182.196575 0.0047 BFGS: 25 15:17:38 -182.196578 0.0045 BFGS: 26 15:17:38 -182.196585 0.0041 BFGS: 27 15:17:38 -182.196601 0.0052 BFGS: 28 15:17:38 -182.196632 0.0065 BFGS: 29 15:17:38 -182.196674 0.0062 BFGS: 30 15:17:38 -182.196704 0.0036 BFGS: 31 15:17:39 -182.196713 0.0012 BFGS: 32 15:17:39 -182.196714 0.0004 BFGS: 33 15:17:39 -182.196714 0.0002 BFGS: 34 15:17:39 -182.196714 0.0001 BFGS: 35 15:17:39 -182.196714 0.0000 BFGS: 36 15:17:39 -182.196714 0.0000 BFGS: 37 15:17:39 -182.196714 0.0000 BFGS: 38 15:17:39 -182.196714 0.0000 BFGS: 39 15:17:39 -182.196714 0.0000 BFGS: 40 15:17:40 -182.196714 0.0000 BFGS: 41 15:17:40 -182.196714 0.0000 Minimization converged after 41 steps. Maximum force component: 5.992227330915473e-09 eV/Angstrom Maximum stress component: 9.700181941690656e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.14172815e-01] [6.66666663e-01 3.33333337e-01 6.14172815e-01] [6.66666663e-01 3.33333337e-01 3.85827185e-01] [3.33333330e-01 6.66666670e-01 3.85827185e-01] [7.61925618e-01 3.33333361e-09 1.27853244e-35] [9.99999997e-01 7.61925625e-01 0.00000000e+00] [2.38074375e-01 2.38074382e-01 0.00000000e+00] [2.38074375e-01 3.33333361e-09 3.42486492e-36] [9.99999997e-01 2.38074382e-01 0.00000000e+00] [7.61925618e-01 7.61925625e-01 9.06358038e-36] [8.66989930e-01 7.33979870e-01 5.00000000e-01] [2.66020130e-01 1.33010070e-01 5.00000000e-01] [8.66989930e-01 1.33010070e-01 5.00000000e-01] [1.33010064e-01 2.66020137e-01 5.00000000e-01] [7.33979863e-01 8.66989936e-01 5.00000000e-01] [1.33010064e-01 8.66989936e-01 5.00000000e-01] [3.81160074e-01 3.33333361e-09 8.18665570e-01] [9.99999997e-01 3.81160080e-01 8.18665570e-01] [6.18839920e-01 6.18839926e-01 8.18665570e-01] [6.18839920e-01 3.33333361e-09 8.18665570e-01] [9.99999997e-01 6.18839926e-01 8.18665570e-01] [3.81160074e-01 3.81160080e-01 8.18665570e-01] [9.99999997e-01 3.81160080e-01 1.81334430e-01] [3.81160074e-01 3.33333361e-09 1.81334430e-01] [6.18839920e-01 6.18839926e-01 1.81334430e-01] [9.99999997e-01 6.18839926e-01 1.81334430e-01] [6.18839920e-01 3.33333361e-09 1.81334430e-01] [3.81160074e-01 3.81160080e-01 1.81334430e-01] [7.91857569e-01 5.83715147e-01 6.91043812e-01] [4.16284853e-01 2.08142431e-01 6.91043812e-01] [7.91857569e-01 2.08142431e-01 6.91043812e-01] [2.08142425e-01 4.16284859e-01 6.91043812e-01] [5.83715141e-01 7.91857575e-01 6.91043812e-01] [2.08142425e-01 7.91857575e-01 6.91043812e-01] [5.83715141e-01 7.91857575e-01 3.08956188e-01] [2.08142425e-01 4.16284859e-01 3.08956188e-01] [2.08142425e-01 7.91857575e-01 3.08956188e-01] [4.16284853e-01 2.08142431e-01 3.08956188e-01] [7.91857569e-01 5.83715147e-01 3.08956188e-01] [7.91857569e-01 2.08142431e-01 3.08956188e-01]] cellpar = Cell([[10.092407680713729, -4.703688027197167e-18, 4.491990408937719e-38], [-5.046203840356864, 8.740281436847276, 8.746817287166731e-38], [-9.191244764186244e-38, -1.0296965331294774e-36, 10.285125412771233]]) forces = [[-4.92410844e-32 -5.83549884e-32 -4.57088664e-09] [ 4.97594116e-31 -2.87286097e-31 -4.57088664e-09] [ 4.14661763e-31 -1.43643048e-31 4.57088664e-09] [-1.24398529e-31 2.15464573e-31 4.57088664e-09] [-3.65987012e-09 1.70572650e-27 -1.62895733e-47] [ 1.82993506e-09 -3.16954050e-09 -3.17191063e-47] [ 1.82993506e-09 3.16954050e-09 4.80086797e-47] [ 3.65987012e-09 -1.70572650e-27 1.62895733e-47] [-1.82993506e-09 3.16954050e-09 3.17191063e-47] [-1.82993506e-09 -3.16954050e-09 -4.80086797e-47] [-2.77475136e-25 -2.25074847e-09 -2.83080769e-47] [ 1.94920535e-09 1.12537424e-09 2.28296806e-47] [-1.94920535e-09 1.12537424e-09 5.47839630e-48] [ 7.06799830e-26 2.25074847e-09 2.83080769e-47] [-1.94920535e-09 -1.12537424e-09 -2.28296806e-47] [ 1.94920535e-09 -1.12537424e-09 -5.47839630e-48] [-5.99222733e-09 2.79253418e-27 1.96765982e-09] [ 2.99611367e-09 -5.18942109e-09 1.96765982e-09] [ 2.99611367e-09 5.18942109e-09 1.96765982e-09] [ 5.99222733e-09 -2.79303693e-27 1.96765982e-09] [-2.99611367e-09 5.18942109e-09 1.96765982e-09] [-2.99611367e-09 -5.18942109e-09 1.96765982e-09] [ 2.99611367e-09 -5.18942109e-09 -1.96765982e-09] [-5.99222733e-09 2.79285738e-27 -1.96765982e-09] [ 2.99611367e-09 5.18942109e-09 -1.96765982e-09] [-2.99611367e-09 5.18942109e-09 -1.96765982e-09] [ 5.99222733e-09 -2.79195961e-27 -1.96765982e-09] [-2.99611367e-09 -5.18942109e-09 -1.96765982e-09] [-4.53423338e-26 -2.62775754e-10 -1.43949155e-09] [ 2.27570478e-10 1.31387877e-10 -1.43949155e-09] [-2.27570478e-10 1.31387877e-10 -1.43949155e-09] [-1.98783222e-26 2.62775754e-10 -1.43949155e-09] [-2.27570478e-10 -1.31387877e-10 -1.43949155e-09] [ 2.27570478e-10 -1.31387877e-10 -1.43949155e-09] [-2.27570478e-10 -1.31387877e-10 1.43949155e-09] [ 1.27320058e-26 2.62775754e-10 1.43949155e-09] [ 2.27570478e-10 -1.31387877e-10 1.43949155e-09] [ 2.27570478e-10 1.31387877e-10 1.43949155e-09] [-5.97107195e-27 -2.62775754e-10 1.43949155e-09] [-2.27570478e-10 1.31387877e-10 1.43949155e-09]] stress = [-4.22036387e-11 -4.22036387e-11 9.70018194e-11 -1.82820203e-34 -3.16653881e-34 5.78319758e-27] energy per atom = -4.554917855941527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0