element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:32:20 -414.746411 1.709879 BFGS: 1 16:32:21 -416.483815 1.218568 BFGS: 2 16:32:21 -417.980963 0.304191 BFGS: 3 16:32:21 -418.053414 0.311485 BFGS: 4 16:32:21 -418.189487 0.301575 BFGS: 5 16:32:21 -418.227472 0.283262 BFGS: 6 16:32:21 -418.248908 0.268738 BFGS: 7 16:32:21 -418.272273 0.255175 BFGS: 8 16:32:21 -418.290093 0.249689 BFGS: 9 16:32:21 -418.303612 0.248794 BFGS: 10 16:32:21 -418.317118 0.246381 BFGS: 11 16:32:21 -418.336360 0.236639 BFGS: 12 16:32:21 -418.359855 0.266956 BFGS: 13 16:32:22 -418.384059 0.294622 BFGS: 14 16:32:22 -418.409069 0.300582 BFGS: 15 16:32:22 -418.434294 0.292752 BFGS: 16 16:32:22 -418.459074 0.275214 BFGS: 17 16:32:22 -418.482714 0.250136 BFGS: 18 16:32:22 -418.504477 0.218730 BFGS: 19 16:32:22 -418.523590 0.181653 BFGS: 20 16:32:22 -418.539249 0.139115 BFGS: 21 16:32:22 -418.550600 0.090700 BFGS: 22 16:32:23 -418.556612 0.034283 BFGS: 23 16:32:23 -418.557273 0.010375 BFGS: 24 16:32:23 -418.557395 0.005953 BFGS: 25 16:32:23 -418.557490 0.003924 BFGS: 26 16:32:23 -418.557509 0.003967 BFGS: 27 16:32:23 -418.557550 0.004005 BFGS: 28 16:32:23 -418.557600 0.006187 BFGS: 29 16:32:23 -418.557683 0.010887 BFGS: 30 16:32:23 -418.557797 0.013908 BFGS: 31 16:32:23 -418.557955 0.013563 BFGS: 32 16:32:23 -418.558111 0.008531 BFGS: 33 16:32:23 -418.558195 0.003024 BFGS: 34 16:32:23 -418.558214 0.000504 BFGS: 35 16:32:23 -418.558215 0.000233 BFGS: 36 16:32:24 -418.558215 0.000049 BFGS: 37 16:32:24 -418.558215 0.000004 BFGS: 38 16:32:24 -418.558215 0.000000 BFGS: 39 16:32:24 -418.558215 0.000000 BFGS: 40 16:32:24 -418.558215 0.000000 Minimization converged after 40 steps. Maximum force component: 2.536232378382792e-09 eV/Angstrom Maximum stress component: 4.8322191282340485e-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', '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', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10830427 0.10830427 0.10830427] [0.89169573 0.89169573 0.10830427] [0.89169573 0.10830427 0.89169573] [0.10830427 0.89169573 0.89169573] [0.60830427 0.60830427 0.60830427] [0.39169573 0.39169573 0.60830427] [0.39169573 0.60830427 0.39169573] [0.60830427 0.39169573 0.39169573] [0.06764714 0.06764714 0.28790146] [0.93235286 0.93235286 0.28790146] [0.93235286 0.06764714 0.71209854] [0.06764714 0.93235286 0.71209854] [0.28790146 0.06764714 0.06764714] [0.28790146 0.93235286 0.93235286] [0.71209854 0.93235286 0.06764714] [0.71209854 0.06764714 0.93235286] [0.06764714 0.28790146 0.06764714] [0.93235286 0.28790146 0.93235286] [0.06764714 0.71209854 0.93235286] [0.93235286 0.71209854 0.06764714] [0.56764714 0.56764714 0.78790146] [0.43235286 0.43235286 0.78790146] [0.43235286 0.56764714 0.21209854] [0.56764714 0.43235286 0.21209854] [0.78790146 0.56764714 0.56764714] [0.78790146 0.43235286 0.43235286] [0.21209854 0.43235286 0.56764714] [0.21209854 0.56764714 0.43235286] [0.56764714 0.78790146 0.56764714] [0.43235286 0.78790146 0.43235286] [0.56764714 0.21209854 0.43235286] [0.43235286 0.21209854 0.56764714] [0.52731995 0.86417781 0.73521123] [0.47268005 0.13582219 0.73521123] [0.47268005 0.86417781 0.26478877] [0.52731995 0.13582219 0.26478877] [0.73521123 0.52731995 0.86417781] [0.73521123 0.47268005 0.13582219] [0.26478877 0.47268005 0.86417781] [0.26478877 0.52731995 0.13582219] [0.86417781 0.73521123 0.52731995] [0.13582219 0.73521123 0.47268005] [0.86417781 0.26478877 0.47268005] [0.13582219 0.26478877 0.52731995] [0.86417781 0.52731995 0.73521123] [0.13582219 0.47268005 0.73521123] [0.86417781 0.47268005 0.26478877] [0.13582219 0.52731995 0.26478877] [0.52731995 0.73521123 0.86417781] [0.47268005 0.73521123 0.13582219] [0.47268005 0.26478877 0.86417781] [0.52731995 0.26478877 0.13582219] [0.73521123 0.86417781 0.52731995] [0.73521123 0.13582219 0.47268005] [0.26478877 0.86417781 0.47268005] [0.26478877 0.13582219 0.52731995] [0.02731995 0.36417781 0.23521123] [0.97268005 0.63582219 0.23521123] [0.97268005 0.36417781 0.76478877] [0.02731995 0.63582219 0.76478877] [0.23521123 0.02731995 0.36417781] [0.23521123 0.97268005 0.63582219] [0.76478877 0.97268005 0.36417781] [0.76478877 0.02731995 0.63582219] [0.36417781 0.23521123 0.02731995] [0.63582219 0.23521123 0.97268005] [0.36417781 0.76478877 0.97268005] [0.63582219 0.76478877 0.02731995] [0.36417781 0.02731995 0.23521123] [0.63582219 0.97268005 0.23521123] [0.36417781 0.97268005 0.76478877] [0.63582219 0.02731995 0.76478877] [0.02731995 0.23521123 0.36417781] [0.97268005 0.23521123 0.63582219] [0.97268005 0.76478877 0.36417781] [0.02731995 0.76478877 0.63582219] [0.23521123 0.36417781 0.02731995] [0.23521123 0.63582219 0.97268005] [0.76478877 0.36417781 0.97268005] [0.76478877 0.63582219 0.02731995]] cellpar = Cell([[12.597018053702792, -1.7379376929444924e-32, 1.8087091884831104e-33], [-3.328988153741521e-32, 12.597018053702792, 6.320600904897158e-19], [-1.3492295228719438e-33, 6.320600904899185e-19, 12.597018053702792]]) forces = [[-5.82263383e-32 -5.82263383e-32 -5.82263383e-32] [-5.17567451e-32 -5.17567451e-32 -5.17567451e-32] [ 2.53623238e-09 2.53623238e-09 2.53623238e-09] [-2.53623238e-09 -2.53623238e-09 2.53623238e-09] [-2.53623238e-09 2.53623238e-09 -2.53623238e-09] [ 2.53623238e-09 -2.53623238e-09 -2.53623238e-09] [ 2.53623238e-09 2.53623238e-09 2.53623238e-09] [-2.53623238e-09 -2.53623238e-09 2.53623238e-09] [-2.53623238e-09 2.53623238e-09 -2.53623238e-09] [ 2.53623238e-09 -2.53623238e-09 -2.53623238e-09] [-1.90097646e-09 -1.90097646e-09 1.50180712e-09] [ 1.90097646e-09 1.90097646e-09 1.50180712e-09] [ 1.90097646e-09 -1.90097646e-09 -1.50180712e-09] [-1.90097646e-09 1.90097646e-09 -1.50180712e-09] [ 1.50180712e-09 -1.90097646e-09 -1.90097646e-09] [ 1.50180712e-09 1.90097646e-09 1.90097646e-09] [-1.50180712e-09 1.90097646e-09 -1.90097646e-09] [-1.50180712e-09 -1.90097646e-09 1.90097646e-09] [-1.90097646e-09 1.50180712e-09 -1.90097646e-09] [ 1.90097646e-09 1.50180712e-09 1.90097646e-09] [-1.90097646e-09 -1.50180712e-09 1.90097646e-09] [ 1.90097646e-09 -1.50180712e-09 -1.90097646e-09] [-1.90097646e-09 -1.90097646e-09 1.50180712e-09] [ 1.90097646e-09 1.90097646e-09 1.50180712e-09] [ 1.90097646e-09 -1.90097646e-09 -1.50180712e-09] [-1.90097646e-09 1.90097646e-09 -1.50180712e-09] [ 1.50180712e-09 -1.90097646e-09 -1.90097646e-09] [ 1.50180712e-09 1.90097646e-09 1.90097646e-09] [-1.50180712e-09 1.90097646e-09 -1.90097646e-09] [-1.50180712e-09 -1.90097646e-09 1.90097646e-09] [-1.90097646e-09 1.50180712e-09 -1.90097646e-09] [ 1.90097646e-09 1.50180712e-09 1.90097646e-09] [-1.90097646e-09 -1.50180712e-09 1.90097646e-09] [ 1.90097646e-09 -1.50180712e-09 -1.90097646e-09] [ 1.49308228e-12 -1.54728626e-11 -1.26246899e-09] [-1.49308228e-12 1.54728626e-11 -1.26246899e-09] [-1.49308228e-12 -1.54728626e-11 1.26246899e-09] [ 1.49308228e-12 1.54728626e-11 1.26246899e-09] [-1.26246899e-09 1.49308228e-12 -1.54728626e-11] [-1.26246899e-09 -1.49308228e-12 1.54728626e-11] [ 1.26246899e-09 -1.49308228e-12 -1.54728626e-11] [ 1.26246899e-09 1.49308228e-12 1.54728626e-11] [-1.54728626e-11 -1.26246899e-09 1.49308228e-12] [ 1.54728626e-11 -1.26246899e-09 -1.49308228e-12] [-1.54728626e-11 1.26246899e-09 -1.49308228e-12] [ 1.54728626e-11 1.26246899e-09 1.49308228e-12] [-1.54728626e-11 1.49308228e-12 -1.26246899e-09] [ 1.54728626e-11 -1.49308228e-12 -1.26246899e-09] [-1.54728626e-11 -1.49308228e-12 1.26246899e-09] [ 1.54728626e-11 1.49308228e-12 1.26246899e-09] [ 1.49308228e-12 -1.26246899e-09 -1.54728626e-11] [-1.49308228e-12 -1.26246899e-09 1.54728626e-11] [-1.49308228e-12 1.26246899e-09 -1.54728626e-11] [ 1.49308228e-12 1.26246899e-09 1.54728626e-11] [-1.26246899e-09 -1.54728626e-11 1.49308228e-12] [-1.26246899e-09 1.54728626e-11 -1.49308228e-12] [ 1.26246899e-09 -1.54728626e-11 -1.49308228e-12] [ 1.26246899e-09 1.54728626e-11 1.49308228e-12] [ 1.49308228e-12 -1.54728626e-11 -1.26246899e-09] [-1.49308228e-12 1.54728626e-11 -1.26246899e-09] [-1.49308228e-12 -1.54728626e-11 1.26246899e-09] [ 1.49308228e-12 1.54728626e-11 1.26246899e-09] [-1.26246899e-09 1.49308228e-12 -1.54728626e-11] [-1.26246899e-09 -1.49308228e-12 1.54728626e-11] [ 1.26246899e-09 -1.49308228e-12 -1.54728626e-11] [ 1.26246899e-09 1.49308228e-12 1.54728626e-11] [-1.54728626e-11 -1.26246899e-09 1.49308228e-12] [ 1.54728626e-11 -1.26246899e-09 -1.49308228e-12] [-1.54728626e-11 1.26246899e-09 -1.49308228e-12] [ 1.54728626e-11 1.26246899e-09 1.49308228e-12] [-1.54728626e-11 1.49308228e-12 -1.26246899e-09] [ 1.54728626e-11 -1.49308228e-12 -1.26246899e-09] [-1.54728626e-11 -1.49308228e-12 1.26246899e-09] [ 1.54728626e-11 1.49308228e-12 1.26246899e-09] [ 1.49308228e-12 -1.26246899e-09 -1.54728626e-11] [-1.49308228e-12 -1.26246899e-09 1.54728626e-11] [-1.49308228e-12 1.26246899e-09 -1.54728626e-11] [ 1.49308228e-12 1.26246899e-09 1.54728626e-11] [-1.26246899e-09 -1.54728626e-11 1.49308228e-12] [-1.26246899e-09 1.54728626e-11 -1.49308228e-12] [ 1.26246899e-09 -1.54728626e-11 -1.49308228e-12] [ 1.26246899e-09 1.54728626e-11 1.49308228e-12]] stress = [ 4.83221913e-11 4.83221913e-11 4.83221913e-11 1.53160634e-28 2.58918869e-34 -2.53655371e-52] energy per atom = -5.104368476183848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0