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 16:19:38 -401.738493 4.630932 BFGS: 1 16:19:38 -408.888795 3.893076 BFGS: 2 16:19:38 -413.681417 3.110354 BFGS: 3 16:19:38 -417.112689 2.332275 BFGS: 4 16:19:38 -419.598045 1.610384 BFGS: 5 16:19:39 -421.392671 0.987360 BFGS: 6 16:19:39 -422.642892 0.889501 BFGS: 7 16:19:39 -423.390083 0.548844 BFGS: 8 16:19:39 -423.574466 0.211995 BFGS: 9 16:19:40 -423.591258 0.203496 BFGS: 10 16:19:40 -423.646732 0.204637 BFGS: 11 16:19:40 -423.665111 0.212730 BFGS: 12 16:19:40 -423.689973 0.218006 BFGS: 13 16:19:40 -423.697303 0.216425 BFGS: 14 16:19:40 -423.703054 0.209630 BFGS: 15 16:19:40 -423.711243 0.245922 BFGS: 16 16:19:40 -423.717617 0.274737 BFGS: 17 16:19:40 -423.738879 0.213488 BFGS: 18 16:19:40 -423.778446 0.167580 BFGS: 19 16:19:40 -423.809581 0.158864 BFGS: 20 16:19:40 -423.836670 0.149226 BFGS: 21 16:19:40 -423.860907 0.139090 BFGS: 22 16:19:40 -423.882745 0.128656 BFGS: 23 16:19:40 -423.902394 0.118033 BFGS: 24 16:19:40 -423.919962 0.107280 BFGS: 25 16:19:40 -423.935302 0.091591 BFGS: 26 16:19:41 -423.948784 0.086012 BFGS: 27 16:19:41 -423.960159 0.057279 BFGS: 28 16:19:41 -423.969484 0.050080 BFGS: 29 16:19:41 -423.976795 0.035184 BFGS: 30 16:19:41 -423.982140 0.028559 BFGS: 31 16:19:41 -423.985560 0.012523 BFGS: 32 16:19:41 -423.987183 0.012784 BFGS: 33 16:19:41 -423.987347 0.013587 BFGS: 34 16:19:41 -423.987352 0.007056 BFGS: 35 16:19:41 -423.987353 0.000527 BFGS: 36 16:19:41 -423.987354 0.000253 BFGS: 37 16:19:41 -423.987354 0.000046 BFGS: 38 16:19:41 -423.987354 0.000003 BFGS: 39 16:19:41 -423.987354 0.000000 BFGS: 40 16:19:41 -423.987354 0.000000 BFGS: 41 16:19:41 -423.987354 0.000000 Minimization converged after 41 steps. Maximum force component: 3.166672650033035e-09 eV/Angstrom Maximum stress component: 1.1988330268708663e-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 = [[4.87457151e-33 6.55990785e-01 6.55990785e-01] [2.82538143e-33 3.44009215e-01 6.55990785e-01] [0.00000000e+00 6.55990785e-01 3.44009215e-01] [0.00000000e+00 3.44009215e-01 3.44009215e-01] [6.55990785e-01 1.26788980e-32 6.55990785e-01] [6.55990785e-01 4.37767108e-33 3.44009215e-01] [3.44009215e-01 8.24632258e-17 6.55990785e-01] [3.44009215e-01 8.70993064e-33 3.44009215e-01] [6.55990785e-01 6.55990785e-01 4.77729251e-33] [3.44009215e-01 6.55990785e-01 2.67019771e-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([[10.602649398739501, -1.388669273427042e-32, -3.209104183709891e-34], [-5.790947956942531e-33, 10.602649398739501, -1.4805293709441717e-18], [2.442678263512134e-34, -1.4805293709441695e-18, 10.602649398739501]]) forces = [[-2.23040416e-29 2.11974422e-09 2.11974422e-09] [-3.90320728e-29 -2.11974422e-09 2.11974422e-09] [ 1.11520208e-29 2.11974422e-09 -2.11974422e-09] [ 1.10892502e-42 -2.11974422e-09 -2.11974422e-09] [ 2.11974422e-09 -3.07148187e-28 2.11974422e-09] [ 2.11974422e-09 3.18300208e-28 -2.11974422e-09] [-2.11974422e-09 -2.95996167e-28 2.11974422e-09] [-2.11974422e-09 3.62908291e-28 -2.11974422e-09] [ 2.11974422e-09 2.11974422e-09 -2.73692125e-28] [-2.11974422e-09 2.11974422e-09 -3.46180260e-28] [ 2.11974422e-09 -2.11974422e-09 2.45812073e-28] [-2.11974422e-09 -2.11974422e-09 3.68484302e-28] [ 2.23040416e-29 2.11974422e-09 2.11974422e-09] [-5.57601040e-29 -2.11974422e-09 2.11974422e-09] [-1.20659595e-42 2.11974422e-09 -2.11974422e-09] [-1.11520208e-29 -2.11974422e-09 -2.11974422e-09] [ 2.11974422e-09 -3.74060312e-28 2.11974422e-09] [ 2.11974422e-09 3.85212333e-28 -2.11974422e-09] [-2.11974422e-09 -2.73692125e-28 2.11974422e-09] [-2.11974422e-09 3.74060312e-28 -2.11974422e-09] [ 2.11974422e-09 2.11974422e-09 -3.79636323e-28] [-2.11974422e-09 2.11974422e-09 -3.40604250e-28] [ 2.11974422e-09 -2.11974422e-09 2.29084042e-28] [-2.11974422e-09 -2.11974422e-09 3.62908291e-28] [-1.89584354e-28 -3.16667265e-09 3.16667265e-09] [ 1.22672229e-28 3.16667265e-09 3.16667265e-09] [-8.92161664e-29 -3.16667265e-09 -3.16667265e-09] [-5.57601040e-30 3.16667265e-09 -3.16667265e-09] [ 3.16667265e-09 4.08730762e-28 -3.16667265e-09] [ 3.16667265e-09 -3.97578741e-28 3.16667265e-09] [-3.16667265e-09 3.94790736e-28 -3.16667265e-09] [-3.16667265e-09 -5.23038975e-28 3.16667265e-09] [-3.16667265e-09 3.16667265e-09 -4.25458793e-28] [ 3.16667265e-09 3.16667265e-09 -5.71829066e-28] [-3.16667265e-09 -3.16667265e-09 3.19514595e-28] [ 3.16667265e-09 -3.16667265e-09 4.47762835e-28] [-3.16667265e-09 3.08362575e-28 -3.16667265e-09] [ 3.16667265e-09 3.90608728e-28 -3.16667265e-09] [-3.16667265e-09 -3.41818637e-28 3.16667265e-09] [ 3.16667265e-09 -4.92370918e-28 3.16667265e-09] [-2.82634027e-28 3.16667265e-09 3.16667265e-09] [ 1.03156192e-28 3.16667265e-09 -3.16667265e-09] [ 3.34560624e-29 -3.16667265e-09 3.16667265e-09] [ 1.11520208e-29 -3.16667265e-09 -3.16667265e-09] [ 3.16667265e-09 -3.16667265e-09 3.86426720e-28] [ 3.16667265e-09 3.16667265e-09 -3.19514595e-28] [-3.16667265e-09 -3.16667265e-09 6.47105207e-28] [-3.16667265e-09 3.16667265e-09 -4.72854881e-28] [-2.78800520e-30 2.09613227e-10 -2.09613227e-10] [ 2.58761733e-29 -2.09613227e-10 -2.09613227e-10] [-9.58376788e-30 2.09613227e-10 2.09613227e-10] [ 3.48500650e-31 -2.09613227e-10 2.09613227e-10] [-2.09613227e-10 -1.42843769e-29 2.09613227e-10] [-2.09613227e-10 3.69369191e-29 -2.09613227e-10] [ 2.09613227e-10 -1.11478710e-29 2.09613227e-10] [ 2.09613227e-10 2.78759022e-29 -2.09613227e-10] [ 2.09613227e-10 -2.09613227e-10 4.23386792e-29] [-2.09613227e-10 -2.09613227e-10 1.67238814e-29] [ 2.09613227e-10 2.09613227e-10 -3.64141682e-29] [-2.09613227e-10 2.09613227e-10 -3.06639074e-29] [ 2.09613227e-10 -2.77887771e-29 2.09613227e-10] [-2.09613227e-10 -2.57848983e-29 2.09613227e-10] [ 2.09613227e-10 5.43619517e-29 -2.09613227e-10] [-2.09613227e-10 3.06639074e-29 -2.09613227e-10] [ 9.06101690e-30 -2.09613227e-10 -2.09613227e-10] [ 8.54915657e-30 -2.09613227e-10 2.09613227e-10] [ 1.81220338e-29 2.09613227e-10 -2.09613227e-10] [-7.66701430e-30 2.09613227e-10 2.09613227e-10] [-2.09613227e-10 2.09613227e-10 -2.71789009e-29] [-2.09613227e-10 -2.09613227e-10 2.26483925e-29] [ 2.09613227e-10 2.09613227e-10 -2.26483925e-29] [ 2.09613227e-10 -2.09613227e-10 4.02476753e-29]] stress = [1.19883303e-10 1.19883303e-10 1.19883303e-10 1.76430045e-28 1.87128684e-32 1.66975364e-51] energy per atom = -5.888713244352971 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0