element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 15:45:23 -178.131277 2.424068 BFGS: 1 15:45:24 -179.053964 1.457322 BFGS: 2 15:45:24 -179.445241 0.802688 BFGS: 3 15:45:24 -179.525122 0.692599 BFGS: 4 15:45:24 -179.546956 0.636294 BFGS: 5 15:45:25 -179.590699 0.515671 BFGS: 6 15:45:26 -179.618018 0.448943 BFGS: 7 15:45:26 -179.644491 0.402783 BFGS: 8 15:45:26 -179.670681 0.363431 BFGS: 9 15:45:26 -179.697363 0.322655 BFGS: 10 15:45:27 -179.724182 0.279209 BFGS: 11 15:45:27 -179.750374 0.233415 BFGS: 12 15:45:27 -179.774951 0.220221 BFGS: 13 15:45:28 -179.796799 0.195558 BFGS: 14 15:45:28 -179.814749 0.156297 BFGS: 15 15:45:28 -179.827615 0.103398 BFGS: 16 15:45:28 -179.834108 0.035437 BFGS: 17 15:45:28 -179.834599 0.027245 BFGS: 18 15:45:29 -179.834647 0.026485 BFGS: 19 15:45:29 -179.834744 0.028168 BFGS: 20 15:45:29 -179.834825 0.031308 BFGS: 21 15:45:29 -179.835090 0.036682 BFGS: 22 15:45:30 -179.835608 0.040928 BFGS: 23 15:45:30 -179.836670 0.053562 BFGS: 24 15:45:31 -179.838060 0.052749 BFGS: 25 15:45:31 -179.839025 0.028944 BFGS: 26 15:45:31 -179.839275 0.006563 BFGS: 27 15:45:31 -179.839296 0.000474 BFGS: 28 15:45:31 -179.839297 0.000076 BFGS: 29 15:45:32 -179.839297 0.000021 BFGS: 30 15:45:32 -179.839297 0.000006 BFGS: 31 15:45:32 -179.839297 0.000001 BFGS: 32 15:45:33 -179.839297 0.000000 BFGS: 33 15:45:33 -179.839297 0.000000 Minimization converged after 33 steps. Maximum force component: 6.774566330372162e-09 eV/Angstrom Maximum stress component: 1.008885435379238e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.34156996e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.34156996e-01 5.00000000e-01] [6.65843004e-01 6.65843004e-01 5.00000000e-01] [8.23662790e-04 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.67490329e-01 8.33333333e-01] [3.32509671e-01 9.99176337e-01 8.33333333e-01] [6.67490329e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.23662790e-04 1.66666667e-01] [9.99176337e-01 3.32509671e-01 1.66666667e-01] [8.23028146e-01 1.00000000e+00 1.71499083e-32] [0.00000000e+00 8.23028146e-01 1.12068744e-16] [1.76971854e-01 1.76971854e-01 5.60343722e-17] [4.89694813e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.56361479e-01 3.33333333e-01] [8.43638521e-01 5.10305187e-01 3.33333333e-01] [1.56361479e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.89694813e-01 6.66666667e-01] [5.10305187e-01 8.43638521e-01 6.66666667e-01] [2.19480070e-01 1.00000000e+00 3.95400663e-32] [0.00000000e+00 2.19480070e-01 5.60343722e-17] [7.80519930e-01 7.80519930e-01 1.12068744e-16] [8.86146736e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.52813403e-01 3.33333333e-01] [4.47186597e-01 1.13853264e-01 3.33333333e-01] [5.52813403e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.86146736e-01 6.66666667e-01] [1.13853264e-01 4.47186597e-01 6.66666667e-01]] cellpar = Cell([[8.151995145744287, 1.0303960591372617e-17, -2.0515617314622502e-17], [-4.075997572872144, 7.059834887741982, -1.4944756502020188e-17], [-2.044093649745111e-17, -1.835514481176396e-15, 8.085580044896627]]) forces = [[-1.06174539e-09 -1.34140636e-27 2.67061092e-27] [ 5.30872693e-10 -9.19498477e-10 1.94433311e-27] [ 5.30872693e-10 9.19498477e-10 -4.61565273e-27] [-1.06174539e-09 -1.33893115e-27 2.67344576e-27] [ 5.30872693e-10 -9.19498477e-10 1.94787666e-27] [ 5.30872693e-10 9.19498477e-10 -4.61565273e-27] [-1.06174539e-09 -1.34078756e-27 2.67061092e-27] [ 5.30872693e-10 -9.19498477e-10 1.94397875e-27] [ 5.30872693e-10 9.19498477e-10 -4.62061371e-27] [-6.62494161e-10 -8.37379513e-28 1.66725216e-27] [ 3.31247081e-10 -5.73736773e-10 1.21470365e-27] [ 3.31247081e-10 5.73736773e-10 -2.88188107e-27] [-6.62494161e-10 -8.37224813e-28 1.66733522e-27] [ 3.31247081e-10 -5.73736773e-10 1.21462614e-27] [ 3.31247081e-10 5.73736773e-10 -2.88196135e-27] [-6.62494161e-10 -8.37379513e-28 1.66725770e-27] [ 3.31247081e-10 -5.73736773e-10 1.21474795e-27] [ 3.31247081e-10 5.73736773e-10 -2.88183954e-27] [ 6.77456633e-09 8.56415542e-27 -1.70491282e-26] [-3.38728317e-09 5.86694654e-09 -1.24160227e-26] [-3.38728317e-09 -5.86694654e-09 2.94690489e-26] [ 6.77456633e-09 8.56415542e-27 -1.70473564e-26] [-3.38728317e-09 5.86694654e-09 -1.24195663e-26] [-3.38728317e-09 -5.86694654e-09 2.94683401e-26] [ 6.77456633e-09 8.56291782e-27 -1.70491282e-26] [-3.38728317e-09 5.86694654e-09 -1.24167315e-26] [-3.38728317e-09 -5.86694654e-09 2.94701119e-26]] stress = [-5.81929566e-11 -5.81929566e-11 1.00888544e-10 -5.02981084e-26 -1.28655254e-26 -2.21719856e-26] energy per atom = -6.660714689865786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.