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 18:19:11 -414.746411 1.7099 BFGS: 1 18:19:11 -416.483815 1.2186 BFGS: 2 18:19:12 -417.980963 0.3042 BFGS: 3 18:19:12 -418.053414 0.3115 BFGS: 4 18:19:12 -418.189487 0.3016 BFGS: 5 18:19:12 -418.227472 0.2833 BFGS: 6 18:19:12 -418.248908 0.2687 BFGS: 7 18:19:12 -418.272273 0.2552 BFGS: 8 18:19:12 -418.290093 0.2497 BFGS: 9 18:19:13 -418.303612 0.2488 BFGS: 10 18:19:13 -418.317118 0.2464 BFGS: 11 18:19:13 -418.336360 0.2366 BFGS: 12 18:19:13 -418.359855 0.2670 BFGS: 13 18:19:13 -418.384059 0.2946 BFGS: 14 18:19:13 -418.409069 0.3006 BFGS: 15 18:19:13 -418.434294 0.2928 BFGS: 16 18:19:13 -418.459074 0.2752 BFGS: 17 18:19:13 -418.482714 0.2501 BFGS: 18 18:19:13 -418.504477 0.2187 BFGS: 19 18:19:13 -418.523590 0.1817 BFGS: 20 18:19:14 -418.539249 0.1391 BFGS: 21 18:19:14 -418.550600 0.0907 BFGS: 22 18:19:14 -418.556612 0.0343 BFGS: 23 18:19:14 -418.557273 0.0104 BFGS: 24 18:19:14 -418.557395 0.0060 BFGS: 25 18:19:14 -418.557490 0.0039 BFGS: 26 18:19:14 -418.557509 0.0040 BFGS: 27 18:19:14 -418.557550 0.0040 BFGS: 28 18:19:14 -418.557600 0.0062 BFGS: 29 18:19:14 -418.557683 0.0109 BFGS: 30 18:19:14 -418.557797 0.0139 BFGS: 31 18:19:15 -418.557955 0.0136 BFGS: 32 18:19:15 -418.558111 0.0085 BFGS: 33 18:19:15 -418.558195 0.0030 BFGS: 34 18:19:15 -418.558214 0.0005 BFGS: 35 18:19:15 -418.558215 0.0002 BFGS: 36 18:19:15 -418.558215 0.0000 BFGS: 37 18:19:15 -418.558215 0.0000 BFGS: 38 18:19:15 -418.558215 0.0000 BFGS: 39 18:19:15 -418.558215 0.0000 BFGS: 40 18:19:15 -418.558215 0.0000 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