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: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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 15:16:58 -117.920371 4.249898 BFGS: 1 15:16:58 -119.080417 3.564192 BFGS: 2 15:16:58 -119.926581 2.928269 BFGS: 3 15:16:58 -120.569897 2.397201 BFGS: 4 15:16:58 -121.100912 1.979779 BFGS: 5 15:16:58 -121.569042 1.650140 BFGS: 6 15:16:58 -121.988070 1.374999 BFGS: 7 15:16:58 -122.355526 1.174721 BFGS: 8 15:16:58 -122.672020 1.127932 BFGS: 9 15:16:58 -122.944827 1.023810 BFGS: 10 15:16:58 -123.179013 0.860413 BFGS: 11 15:16:58 -123.371900 0.612582 BFGS: 12 15:16:58 -123.511225 0.335061 BFGS: 13 15:16:58 -123.576941 0.199885 BFGS: 14 15:16:58 -123.585560 0.208338 BFGS: 15 15:16:58 -123.590696 0.162089 BFGS: 16 15:16:58 -123.591558 0.164902 BFGS: 17 15:16:58 -123.604440 0.269852 BFGS: 18 15:16:58 -123.618028 0.394080 BFGS: 19 15:16:58 -123.631122 0.521394 BFGS: 20 15:16:58 -123.642521 0.634134 BFGS: 21 15:16:58 -123.651398 0.724033 BFGS: 22 15:16:58 -123.657591 0.785634 BFGS: 23 15:16:58 -123.661757 0.817560 BFGS: 24 15:16:58 -123.663861 0.822092 BFGS: 25 15:16:58 -123.666343 0.821797 BFGS: 26 15:16:58 -123.667264 0.807868 BFGS: 27 15:16:58 -123.670351 0.786813 BFGS: 28 15:16:58 -123.674631 0.742289 BFGS: 29 15:16:58 -123.686672 0.740941 BFGS: 30 15:16:58 -123.720937 0.749325 BFGS: 31 15:16:58 -123.758622 0.772637 BFGS: 32 15:16:58 -123.804065 0.767397 BFGS: 33 15:16:58 -123.853468 0.741638 BFGS: 34 15:16:58 -123.908466 0.689446 BFGS: 35 15:16:58 -123.960057 0.627744 BFGS: 36 15:16:58 -124.019103 0.519553 BFGS: 37 15:16:58 -124.053933 0.458688 BFGS: 38 15:16:58 -124.109303 0.289743 BFGS: 39 15:16:58 -124.125723 0.170392 BFGS: 40 15:16:58 -124.135653 0.083171 BFGS: 41 15:16:58 -124.137929 0.059219 BFGS: 42 15:16:58 -124.138899 0.018531 BFGS: 43 15:16:58 -124.138942 0.016069 BFGS: 44 15:16:58 -124.138969 0.013012 BFGS: 45 15:16:58 -124.139004 0.012765 BFGS: 46 15:16:58 -124.139034 0.007746 BFGS: 47 15:16:58 -124.139043 0.002075 BFGS: 48 15:16:58 -124.139044 0.000401 BFGS: 49 15:16:58 -124.139044 0.000192 BFGS: 50 15:16:58 -124.139044 0.000091 BFGS: 51 15:16:58 -124.139044 0.000018 BFGS: 52 15:16:58 -124.139044 0.000003 BFGS: 53 15:16:58 -124.139044 0.000000 BFGS: 54 15:16:58 -124.139044 0.000000 BFGS: 55 15:16:58 -124.139044 0.000000 Minimization converged after 55 steps. Maximum force component: 8.171554127800464e-10 eV/Angstrom Maximum stress component: 4.284031584392705e-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'] basis = [[0. 0. 0.19553186] [0.66666667 0.33333333 0.52886519] [0.33333333 0.66666667 0.86219853] [1. 1. 0.80446814] [0.66666667 0.33333333 0.13780147] [0.33333333 0.66666667 0.47113481] [0.73184395 0.76815605 0.26815605] [0.23184395 0.96368791 0.26815605] [0.03631209 0.26815605 0.26815605] [0.39851062 0.10148938 0.60148938] [0.89851062 0.29702124 0.60148938] [0.70297876 0.60148938 0.60148938] [0.06517729 0.43482271 0.93482271] [0.56517729 0.63035457 0.93482271] [0.36964543 0.93482271 0.93482271] [0.26815605 0.23184395 0.73184395] [0.76815605 0.03631209 0.73184395] [0.96368791 0.73184395 0.73184395] [0.93482271 0.56517729 0.06517729] [0.43482271 0.36964543 0.06517729] [0.63035457 0.06517729 0.06517729] [0.60148938 0.89851062 0.39851062] [0.10148938 0.70297876 0.39851062] [0.29702124 0.39851062 0.39851062]] cellpar = Cell([[9.56919568818874, -2.632066827979416e-12, 5.810127205003928e-17], [-4.78459784409209, 8.287166559757267, 2.2778220719473825e-17], [3.402234610455046e-17, 4.815948992815757e-15, 5.859911671009592]]) forces = [[ 4.74382420e-27 6.71576311e-25 8.17155413e-10] [ 4.74457203e-27 6.71576106e-25 8.17155413e-10] [ 4.74457203e-27 6.71576106e-25 8.17155413e-10] [-4.74352359e-27 -6.71577195e-25 -8.17155413e-10] [-4.74373328e-27 -6.71576832e-25 -8.17155413e-10] [-4.74436234e-27 -6.71576469e-25 -8.17155413e-10] [-4.68594454e-10 3.31482523e-10 5.08574091e-10] [-5.27750586e-11 -5.71555962e-10 5.08574091e-10] [ 5.21369512e-10 2.40073440e-10 5.08574091e-10] [-4.68594454e-10 3.31482523e-10 5.08574091e-10] [-5.27750586e-11 -5.71555962e-10 5.08574091e-10] [ 5.21369512e-10 2.40073440e-10 5.08574091e-10] [-4.68594454e-10 3.31482523e-10 5.08574091e-10] [-5.27750586e-11 -5.71555962e-10 5.08574091e-10] [ 5.21369512e-10 2.40073440e-10 5.08574091e-10] [ 4.68594454e-10 -3.31482523e-10 -5.08574091e-10] [ 5.27750586e-11 5.71555962e-10 -5.08574091e-10] [-5.21369512e-10 -2.40073440e-10 -5.08574091e-10] [ 4.68594454e-10 -3.31482523e-10 -5.08574091e-10] [ 5.27750586e-11 5.71555962e-10 -5.08574091e-10] [-5.21369512e-10 -2.40073440e-10 -5.08574091e-10] [ 4.68594454e-10 -3.31482523e-10 -5.08574091e-10] [ 5.27750586e-11 5.71555962e-10 -5.08574091e-10] [-5.21369512e-10 -2.40073440e-10 -5.08574091e-10]] stress = [ 1.73933626e-11 1.73933626e-11 -4.28403158e-11 -3.66155211e-26 -7.66585156e-27 5.58129056e-27] energy per atom = -5.172460158670918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.