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 17:24:06 -414.746411 1.709879 BFGS: 1 17:24:06 -416.483815 1.218568 BFGS: 2 17:24:07 -417.980963 0.304191 BFGS: 3 17:24:07 -418.053414 0.311485 BFGS: 4 17:24:07 -418.189487 0.301575 BFGS: 5 17:24:08 -418.227472 0.283262 BFGS: 6 17:24:09 -418.248908 0.268738 BFGS: 7 17:24:10 -418.272273 0.255175 BFGS: 8 17:24:10 -418.290093 0.249689 BFGS: 9 17:24:11 -418.303612 0.248794 BFGS: 10 17:24:11 -418.317118 0.246381 BFGS: 11 17:24:11 -418.336360 0.236639 BFGS: 12 17:24:12 -418.359855 0.266956 BFGS: 13 17:24:12 -418.384059 0.294622 BFGS: 14 17:24:12 -418.409069 0.300582 BFGS: 15 17:24:14 -418.434294 0.292752 BFGS: 16 17:24:15 -418.459074 0.275214 BFGS: 17 17:24:15 -418.482714 0.250136 BFGS: 18 17:24:15 -418.504477 0.218730 BFGS: 19 17:24:16 -418.523590 0.181653 BFGS: 20 17:24:17 -418.539249 0.139115 BFGS: 21 17:24:17 -418.550600 0.090700 BFGS: 22 17:24:18 -418.556612 0.034283 BFGS: 23 17:24:19 -418.557273 0.010375 BFGS: 24 17:24:19 -418.557395 0.005953 BFGS: 25 17:24:19 -418.557490 0.003924 BFGS: 26 17:24:20 -418.557509 0.003967 BFGS: 27 17:24:20 -418.557550 0.004005 BFGS: 28 17:24:20 -418.557600 0.006187 BFGS: 29 17:24:21 -418.557683 0.010887 BFGS: 30 17:24:22 -418.557797 0.013908 BFGS: 31 17:24:22 -418.557955 0.013563 BFGS: 32 17:24:23 -418.558111 0.008531 BFGS: 33 17:24:23 -418.558195 0.003024 BFGS: 34 17:24:23 -418.558214 0.000504 BFGS: 35 17:24:24 -418.558215 0.000233 BFGS: 36 17:24:24 -418.558215 0.000049 BFGS: 37 17:24:25 -418.558215 0.000004 BFGS: 38 17:24:25 -418.558215 0.000000 BFGS: 39 17:24:25 -418.558215 0.000000 BFGS: 40 17:24:25 -418.558215 0.000000 Minimization converged after 40 steps. Maximum force component: 2.5362339217084453e-09 eV/Angstrom Maximum stress component: 4.832203488130472e-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, 1.8160756456703377e-32, -1.4015200778636247e-32], [4.335108228951316e-32, 12.597018053702792, 2.8340262765566522e-18], [1.088707448023164e-32, 2.834026276556837e-18, 12.597018053702792]]) forces = [[ 1.03513490e-31 1.03513490e-31 1.03513490e-31] [ 1.03513490e-31 1.03513490e-31 1.03513490e-31] [ 2.53623392e-09 2.53623392e-09 2.53623392e-09] [-2.53623392e-09 -2.53623392e-09 2.53623392e-09] [-2.53623392e-09 2.53623392e-09 -2.53623392e-09] [ 2.53623392e-09 -2.53623392e-09 -2.53623392e-09] [ 2.53623392e-09 2.53623392e-09 2.53623392e-09] [-2.53623392e-09 -2.53623392e-09 2.53623392e-09] [-2.53623392e-09 2.53623392e-09 -2.53623392e-09] [ 2.53623392e-09 -2.53623392e-09 -2.53623392e-09] [-1.90096354e-09 -1.90096354e-09 1.50180511e-09] [ 1.90096354e-09 1.90096354e-09 1.50180511e-09] [ 1.90096354e-09 -1.90096354e-09 -1.50180511e-09] [-1.90096354e-09 1.90096354e-09 -1.50180511e-09] [ 1.50180511e-09 -1.90096354e-09 -1.90096354e-09] [ 1.50180511e-09 1.90096354e-09 1.90096354e-09] [-1.50180511e-09 1.90096354e-09 -1.90096354e-09] [-1.50180511e-09 -1.90096354e-09 1.90096354e-09] [-1.90096354e-09 1.50180511e-09 -1.90096354e-09] [ 1.90096354e-09 1.50180511e-09 1.90096354e-09] [-1.90096354e-09 -1.50180511e-09 1.90096354e-09] [ 1.90096354e-09 -1.50180511e-09 -1.90096354e-09] [-1.90096354e-09 -1.90096354e-09 1.50180511e-09] [ 1.90096354e-09 1.90096354e-09 1.50180511e-09] [ 1.90096354e-09 -1.90096354e-09 -1.50180511e-09] [-1.90096354e-09 1.90096354e-09 -1.50180511e-09] [ 1.50180511e-09 -1.90096354e-09 -1.90096354e-09] [ 1.50180511e-09 1.90096354e-09 1.90096354e-09] [-1.50180511e-09 1.90096354e-09 -1.90096354e-09] [-1.50180511e-09 -1.90096354e-09 1.90096354e-09] [-1.90096354e-09 1.50180511e-09 -1.90096354e-09] [ 1.90096354e-09 1.50180511e-09 1.90096354e-09] [-1.90096354e-09 -1.50180511e-09 1.90096354e-09] [ 1.90096354e-09 -1.50180511e-09 -1.90096354e-09] [ 1.49692643e-12 -1.54849652e-11 -1.26247975e-09] [-1.49692643e-12 1.54849652e-11 -1.26247975e-09] [-1.49692643e-12 -1.54849652e-11 1.26247975e-09] [ 1.49692643e-12 1.54849652e-11 1.26247975e-09] [-1.26247975e-09 1.49692643e-12 -1.54849652e-11] [-1.26247975e-09 -1.49692643e-12 1.54849652e-11] [ 1.26247975e-09 -1.49692643e-12 -1.54849652e-11] [ 1.26247975e-09 1.49692643e-12 1.54849652e-11] [-1.54849652e-11 -1.26247975e-09 1.49692643e-12] [ 1.54849652e-11 -1.26247975e-09 -1.49692643e-12] [-1.54849652e-11 1.26247975e-09 -1.49692643e-12] [ 1.54849652e-11 1.26247975e-09 1.49692643e-12] [-1.54849652e-11 1.49692643e-12 -1.26247975e-09] [ 1.54849652e-11 -1.49692643e-12 -1.26247975e-09] [-1.54849652e-11 -1.49692643e-12 1.26247975e-09] [ 1.54849652e-11 1.49692643e-12 1.26247975e-09] [ 1.49692643e-12 -1.26247975e-09 -1.54849652e-11] [-1.49692643e-12 -1.26247975e-09 1.54849652e-11] [-1.49692643e-12 1.26247975e-09 -1.54849652e-11] [ 1.49692643e-12 1.26247975e-09 1.54849652e-11] [-1.26247975e-09 -1.54849652e-11 1.49692643e-12] [-1.26247975e-09 1.54849652e-11 -1.49692643e-12] [ 1.26247975e-09 -1.54849652e-11 -1.49692643e-12] [ 1.26247975e-09 1.54849652e-11 1.49692643e-12] [ 1.49692643e-12 -1.54849652e-11 -1.26247975e-09] [-1.49692643e-12 1.54849652e-11 -1.26247975e-09] [-1.49692643e-12 -1.54849652e-11 1.26247975e-09] [ 1.49692643e-12 1.54849652e-11 1.26247975e-09] [-1.26247975e-09 1.49692643e-12 -1.54849652e-11] [-1.26247975e-09 -1.49692643e-12 1.54849652e-11] [ 1.26247975e-09 -1.49692643e-12 -1.54849652e-11] [ 1.26247975e-09 1.49692643e-12 1.54849652e-11] [-1.54849652e-11 -1.26247975e-09 1.49692643e-12] [ 1.54849652e-11 -1.26247975e-09 -1.49692643e-12] [-1.54849652e-11 1.26247975e-09 -1.49692643e-12] [ 1.54849652e-11 1.26247975e-09 1.49692643e-12] [-1.54849652e-11 1.49692643e-12 -1.26247975e-09] [ 1.54849652e-11 -1.49692643e-12 -1.26247975e-09] [-1.54849652e-11 -1.49692643e-12 1.26247975e-09] [ 1.54849652e-11 1.49692643e-12 1.26247975e-09] [ 1.49692643e-12 -1.26247975e-09 -1.54849652e-11] [-1.49692643e-12 -1.26247975e-09 1.54849652e-11] [-1.49692643e-12 1.26247975e-09 -1.54849652e-11] [ 1.49692643e-12 1.26247975e-09 1.54849652e-11] [-1.26247975e-09 -1.54849652e-11 1.49692643e-12] [-1.26247975e-09 1.54849652e-11 -1.49692643e-12] [ 1.26247975e-09 -1.54849652e-11 -1.49692643e-12] [ 1.26247975e-09 1.54849652e-11 1.49692643e-12]] stress = [ 4.83220349e-11 4.83220349e-11 4.83220349e-11 -1.79565632e-28 -4.10096015e-59 -9.34688491e-60] energy per atom = -5.1043684761838755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0