element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 20:52:54 -401.738493 4.6309 BFGS: 1 20:52:54 -408.888795 3.8931 BFGS: 2 20:52:55 -413.681417 3.1104 BFGS: 3 20:52:55 -417.112689 2.3323 BFGS: 4 20:52:55 -419.598045 1.6104 BFGS: 5 20:52:55 -421.392671 0.9874 BFGS: 6 20:52:55 -422.642892 0.8895 BFGS: 7 20:52:55 -423.390083 0.5488 BFGS: 8 20:52:55 -423.574466 0.2120 BFGS: 9 20:52:55 -423.591258 0.2035 BFGS: 10 20:52:55 -423.646732 0.2046 BFGS: 11 20:52:55 -423.665111 0.2127 BFGS: 12 20:52:55 -423.689973 0.2180 BFGS: 13 20:52:55 -423.697303 0.2164 BFGS: 14 20:52:55 -423.703054 0.2096 BFGS: 15 20:52:55 -423.711243 0.2459 BFGS: 16 20:52:55 -423.717617 0.2747 BFGS: 17 20:52:55 -423.738879 0.2135 BFGS: 18 20:52:55 -423.778446 0.1676 BFGS: 19 20:52:55 -423.809581 0.1589 BFGS: 20 20:52:55 -423.836670 0.1492 BFGS: 21 20:52:55 -423.860907 0.1391 BFGS: 22 20:52:55 -423.882745 0.1287 BFGS: 23 20:52:55 -423.902394 0.1180 BFGS: 24 20:52:55 -423.919962 0.1073 BFGS: 25 20:52:55 -423.935302 0.0916 BFGS: 26 20:52:55 -423.948784 0.0860 BFGS: 27 20:52:55 -423.960159 0.0573 BFGS: 28 20:52:55 -423.969484 0.0501 BFGS: 29 20:52:55 -423.976795 0.0352 BFGS: 30 20:52:55 -423.982140 0.0286 BFGS: 31 20:52:55 -423.985560 0.0125 BFGS: 32 20:52:55 -423.987183 0.0128 BFGS: 33 20:52:55 -423.987347 0.0136 BFGS: 34 20:52:55 -423.987352 0.0071 BFGS: 35 20:52:55 -423.987353 0.0005 BFGS: 36 20:52:55 -423.987354 0.0003 BFGS: 37 20:52:55 -423.987354 0.0000 BFGS: 38 20:52:55 -423.987354 0.0000 BFGS: 39 20:52:55 -423.987354 0.0000 BFGS: 40 20:52:55 -423.987354 0.0000 BFGS: 41 20:52:55 -423.987354 0.0000 Minimization converged after 41 steps. Maximum force component: 3.1671366435955736e-09 eV/Angstrom Maximum stress component: 1.1989732755397398e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[0.00000000e+00 6.55990785e-01 6.55990785e-01] [8.47116593e-33 3.44009215e-01 6.55990785e-01] [0.00000000e+00 6.55990785e-01 3.44009215e-01] [3.78335342e-33 3.44009215e-01 3.44009215e-01] [6.55990785e-01 0.00000000e+00 6.55990785e-01] [6.55990785e-01 7.37483178e-33 3.44009215e-01] [3.44009215e-01 8.24632258e-17 6.55990785e-01] [3.44009215e-01 1.10894946e-32 3.44009215e-01] [6.55990785e-01 6.55990785e-01 0.00000000e+00] [3.44009215e-01 6.55990785e-01 7.61097171e-33] [6.55990785e-01 3.44009215e-01 0.00000000e+00] [3.44009215e-01 3.44009215e-01 8.24632258e-17] [5.00000000e-01 1.55990785e-01 1.55990785e-01] [5.00000000e-01 8.44009215e-01 1.55990785e-01] [5.00000000e-01 1.55990785e-01 8.44009215e-01] [5.00000000e-01 8.44009215e-01 8.44009215e-01] [1.55990785e-01 5.00000000e-01 1.55990785e-01] [1.55990785e-01 5.00000000e-01 8.44009215e-01] [8.44009215e-01 5.00000000e-01 1.55990785e-01] [8.44009215e-01 5.00000000e-01 8.44009215e-01] [1.55990785e-01 1.55990785e-01 5.00000000e-01] [8.44009215e-01 1.55990785e-01 5.00000000e-01] [1.55990785e-01 8.44009215e-01 5.00000000e-01] [8.44009215e-01 8.44009215e-01 5.00000000e-01] [2.50000000e-01 1.63363771e-01 3.36636229e-01] [7.50000000e-01 8.36636229e-01 3.36636229e-01] [7.50000000e-01 1.63363771e-01 6.63363771e-01] [2.50000000e-01 8.36636229e-01 6.63363771e-01] [3.36636229e-01 2.50000000e-01 1.63363771e-01] [3.36636229e-01 7.50000000e-01 8.36636229e-01] [6.63363771e-01 7.50000000e-01 1.63363771e-01] [6.63363771e-01 2.50000000e-01 8.36636229e-01] [1.63363771e-01 3.36636229e-01 2.50000000e-01] [8.36636229e-01 3.36636229e-01 7.50000000e-01] [1.63363771e-01 6.63363771e-01 7.50000000e-01] [8.36636229e-01 6.63363771e-01 2.50000000e-01] [1.63363771e-01 2.50000000e-01 6.63363771e-01] [8.36636229e-01 7.50000000e-01 6.63363771e-01] [1.63363771e-01 7.50000000e-01 3.36636229e-01] [8.36636229e-01 2.50000000e-01 3.36636229e-01] [2.50000000e-01 3.36636229e-01 8.36636229e-01] [7.50000000e-01 3.36636229e-01 1.63363771e-01] [7.50000000e-01 6.63363771e-01 8.36636229e-01] [2.50000000e-01 6.63363771e-01 1.63363771e-01] [3.36636229e-01 1.63363771e-01 7.50000000e-01] [3.36636229e-01 8.36636229e-01 2.50000000e-01] [6.63363771e-01 1.63363771e-01 2.50000000e-01] [6.63363771e-01 8.36636229e-01 7.50000000e-01] [2.50000000e-01 6.24917287e-01 8.75082713e-01] [7.50000000e-01 3.75082713e-01 8.75082713e-01] [7.50000000e-01 6.24917287e-01 1.24917287e-01] [2.50000000e-01 3.75082713e-01 1.24917287e-01] [8.75082713e-01 2.50000000e-01 6.24917287e-01] [8.75082713e-01 7.50000000e-01 3.75082713e-01] [1.24917287e-01 7.50000000e-01 6.24917287e-01] [1.24917287e-01 2.50000000e-01 3.75082713e-01] [6.24917287e-01 8.75082713e-01 2.50000000e-01] [3.75082713e-01 8.75082713e-01 7.50000000e-01] [6.24917287e-01 1.24917287e-01 7.50000000e-01] [3.75082713e-01 1.24917287e-01 2.50000000e-01] [6.24917287e-01 2.50000000e-01 1.24917287e-01] [3.75082713e-01 7.50000000e-01 1.24917287e-01] [6.24917287e-01 7.50000000e-01 8.75082713e-01] [3.75082713e-01 2.50000000e-01 8.75082713e-01] [2.50000000e-01 8.75082713e-01 3.75082713e-01] [7.50000000e-01 8.75082713e-01 6.24917287e-01] [7.50000000e-01 1.24917287e-01 3.75082713e-01] [2.50000000e-01 1.24917287e-01 6.24917287e-01] [8.75082713e-01 6.24917287e-01 7.50000000e-01] [8.75082713e-01 3.75082713e-01 2.50000000e-01] [1.24917287e-01 6.24917287e-01 2.50000000e-01] [1.24917287e-01 3.75082713e-01 7.50000000e-01]] cellpar = Cell([[10.602649398739507, -1.5662910738686945e-32, 1.5264381223940082e-34], [-1.6295014913480516e-32, 10.602649398739507, -2.0295320484405798e-18], [6.312482806967104e-33, -2.0295320484405775e-18, 10.602649398739507]]) forces = [[-4.18200780e-30 2.12002921e-09 2.12002921e-09] [ 5.57601040e-30 -2.12002921e-09 2.12002921e-09] [-1.67280312e-29 2.12002921e-09 -2.12002921e-09] [ 1.11520208e-29 -2.12002921e-09 -2.12002921e-09] [ 2.12002921e-09 -3.83506532e-28 2.12002921e-09] [ 2.12002921e-09 3.86991538e-28 -2.12002921e-09] [-2.12002921e-09 -4.39266636e-28 2.12002921e-09] [-2.12002921e-09 4.16962594e-28 -2.12002921e-09] [ 2.12002921e-09 2.12002921e-09 -4.16962594e-28] [-2.12002921e-09 2.12002921e-09 -3.83506532e-28] [ 2.12002921e-09 -2.12002921e-09 4.22538604e-28] [-2.12002921e-09 -2.12002921e-09 4.67843689e-28] [-2.23040416e-29 2.12002921e-09 2.12002921e-09] [ 2.23040416e-29 -2.12002921e-09 2.12002921e-09] [-1.11520208e-29 2.12002921e-09 -2.12002921e-09] [ 3.06680572e-29 -2.12002921e-09 -2.12002921e-09] [ 2.12002921e-09 -4.50418656e-28 2.12002921e-09] [ 2.12002921e-09 3.16594407e-28 -2.12002921e-09] [-2.12002921e-09 -4.35084628e-28 2.12002921e-09] [-2.12002921e-09 4.28114615e-28 -2.12002921e-09] [ 2.12002921e-09 2.12002921e-09 -4.25326610e-28] [-2.12002921e-09 2.12002921e-09 -3.72354511e-28] [ 2.12002921e-09 -2.12002921e-09 4.28114615e-28] [-2.12002921e-09 -2.12002921e-09 4.50418656e-28] [-3.90320728e-29 -3.16713664e-09 3.16713664e-09] [ 5.57601040e-30 3.16713664e-09 3.16713664e-09] [-1.11520208e-29 -3.16713664e-09 -3.16713664e-09] [ 7.80641456e-29 3.16713664e-09 -3.16713664e-09] [ 3.16713664e-09 5.61637118e-28 -3.16713664e-09] [ 3.16713664e-09 -6.00669191e-28 3.16713664e-09] [-3.16713664e-09 5.83941160e-28 -3.16713664e-09] [-3.16713664e-09 -5.72789139e-28 3.16713664e-09] [-3.16713664e-09 3.16713664e-09 -5.95093181e-28] [ 3.16713664e-09 3.16713664e-09 -5.05877014e-28] [-3.16713664e-09 -3.16713664e-09 6.17397222e-28] [ 3.16713664e-09 -3.16713664e-09 6.17397222e-28] [-3.16713664e-09 6.41204173e-28 -3.16713664e-09] [ 3.16713664e-09 6.50853285e-28 -3.16713664e-09] [-3.16713664e-09 -5.72789139e-28 3.16713664e-09] [ 3.16713664e-09 -6.17397222e-28 3.16713664e-09] [-2.98190028e-42 3.16713664e-09 3.16713664e-09] [ 3.62440676e-29 3.16713664e-09 -3.16713664e-09] [ 3.34560624e-29 -3.16713664e-09 3.16713664e-09] [-2.78800520e-29 -3.16713664e-09 -3.16713664e-09] [ 3.16713664e-09 -3.16713664e-09 5.72789139e-28] [ 3.16713664e-09 3.16713664e-09 -5.83941160e-28] [-3.16713664e-09 -3.16713664e-09 5.95093181e-28] [-3.16713664e-09 3.16713664e-09 -5.32363064e-28] [ 2.78800520e-30 2.09565019e-10 -2.09565019e-10] [-6.97001300e-31 -2.09565019e-10 -2.09565019e-10] [-4.18200780e-30 2.09565019e-10 2.09565019e-10] [-1.46370273e-29 -2.09565019e-10 2.09565019e-10] [-2.09565019e-10 -6.13729399e-29 2.09565019e-10] [-2.09565019e-10 4.70844133e-29 -2.09565019e-10] [ 2.09565019e-10 -4.56733397e-30 2.09565019e-10] [ 2.09565019e-10 3.10533834e-29 -2.09565019e-10] [ 2.09565019e-10 -2.09565019e-10 5.54484289e-29] [-2.09565019e-10 -2.09565019e-10 3.87033267e-30] [ 2.09565019e-10 2.09565019e-10 -6.79944523e-29] [-2.09565019e-10 2.09565019e-10 -3.38413886e-29] [ 2.09565019e-10 -3.69778944e-29 2.09565019e-10] [-2.09565019e-10 -2.61743743e-29 2.09565019e-10] [ 2.09565019e-10 5.33574250e-29 -2.09565019e-10] [-2.09565019e-10 2.68713756e-29 -2.09565019e-10] [-4.18200780e-30 -2.09565019e-10 -2.09565019e-10] [-4.87900910e-30 -2.09565019e-10 2.09565019e-10] [ 1.39400260e-30 2.09565019e-10 -2.09565019e-10] [-1.72507822e-29 2.09565019e-10 2.09565019e-10] [-2.09565019e-10 2.09565019e-10 -4.67359126e-29] [-2.09565019e-10 -2.09565019e-10 3.41898892e-29] [ 2.09565019e-10 2.09565019e-10 -1.78103587e-29] [ 2.09565019e-10 -2.09565019e-10 2.65228749e-29]] stress = [ 1.19897328e-10 1.19897328e-10 1.19897328e-10 -2.85684719e-27 -4.67821711e-33 -9.99597557e-50] energy per atom = -5.888713244352972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0