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: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 00:08:21 -367.307273 1.8739 BFGS: 1 00:08:21 -367.867985 1.1441 BFGS: 2 00:08:21 -368.077179 0.4847 BFGS: 3 00:08:21 -368.089129 0.4375 BFGS: 4 00:08:21 -368.093865 0.3970 BFGS: 5 00:08:21 -368.100419 0.3503 BFGS: 6 00:08:21 -368.114095 0.2723 BFGS: 7 00:08:21 -368.125840 0.3187 BFGS: 8 00:08:21 -368.135862 0.3215 BFGS: 9 00:08:21 -368.148317 0.2939 BFGS: 10 00:08:21 -368.159128 0.2435 BFGS: 11 00:08:21 -368.167858 0.1750 BFGS: 12 00:08:21 -368.173456 0.0901 BFGS: 13 00:08:21 -368.173787 0.0824 BFGS: 14 00:08:21 -368.174129 0.0833 BFGS: 15 00:08:21 -368.175299 0.0767 BFGS: 16 00:08:21 -368.175946 0.0665 BFGS: 17 00:08:21 -368.177025 0.0574 BFGS: 18 00:08:21 -368.178116 0.0654 BFGS: 19 00:08:21 -368.180011 0.0840 BFGS: 20 00:08:21 -368.182968 0.1478 BFGS: 21 00:08:21 -368.187230 0.1843 BFGS: 22 00:08:21 -368.194683 0.1804 BFGS: 23 00:08:21 -368.198505 0.1429 BFGS: 24 00:08:21 -368.201429 0.0668 BFGS: 25 00:08:21 -368.202296 0.0131 BFGS: 26 00:08:21 -368.202337 0.0024 BFGS: 27 00:08:21 -368.202307 0.0004 BFGS: 28 00:08:21 -368.202298 0.0001 BFGS: 29 00:08:21 -368.202306 0.0000 BFGS: 30 00:08:21 -368.202304 0.0000 BFGS: 31 00:08:21 -368.202310 0.0000 BFGS: 32 00:08:21 -368.202308 0.0000 BFGS: 33 00:08:21 -368.202307 0.0000 BFGS: 34 00:08:21 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0.0000 BFGS: 9986 00:09:41 -368.202308 0.0000 BFGS: 9987 00:09:41 -368.202307 0.0000 BFGS: 9988 00:09:41 -368.202308 0.0000 BFGS: 9989 00:09:41 -368.202307 0.0000 BFGS: 9990 00:09:41 -368.202308 0.0000 BFGS: 9991 00:09:41 -368.202307 0.0000 BFGS: 9992 00:09:41 -368.202308 0.0000 BFGS: 9993 00:09:41 -368.202307 0.0000 BFGS: 9994 00:09:41 -368.202308 0.0000 BFGS: 9995 00:09:41 -368.202307 0.0000 BFGS: 9996 00:09:41 -368.202308 0.0000 BFGS: 9997 00:09:41 -368.202307 0.0000 BFGS: 9998 00:09:41 -368.202308 0.0000 BFGS: 9999 00:09:41 -368.202307 0.0000 BFGS: 10000 00:09:41 -368.202308 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.30002307308029e-08 eV/Angstrom Maximum stress component: 3.746407648995467e-09 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 = [[3.35956882e-01 1.01945024e-29 5.00000000e-01] [1.00000000e+00 3.35956882e-01 5.00000000e-01] [6.64043118e-01 6.64043118e-01 5.00000000e-01] [2.62354904e-03 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.69290216e-01 8.33333333e-01] [3.30709784e-01 9.97376451e-01 8.33333333e-01] [6.69290216e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.62354904e-03 1.66666667e-01] [9.97376451e-01 3.30709784e-01 1.66666667e-01] [8.14617408e-01 1.00000000e+00 5.41536296e-31] [1.00000000e+00 8.14617408e-01 1.12068744e-16] [1.85382592e-01 1.85382592e-01 5.60343722e-17] [4.81284075e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.47950742e-01 3.33333333e-01] [8.52049258e-01 5.18715925e-01 3.33333333e-01] [1.47950742e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.81284075e-01 6.66666667e-01] [5.18715925e-01 8.52049258e-01 6.66666667e-01] [2.21133271e-01 1.00000000e+00 2.81686219e-31] [1.00000000e+00 2.21133271e-01 5.60343722e-17] [7.78866729e-01 7.78866729e-01 1.12068744e-16] [8.87799938e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.54466605e-01 3.33333333e-01] [4.45533395e-01 1.12200062e-01 3.33333333e-01] [5.54466605e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.87799938e-01 6.66666667e-01] [1.12200062e-01 4.45533395e-01 6.66666667e-01]] cellpar = Cell([[7.929980684371114, -8.817602426155608e-18, -2.508135612068662e-17], [-3.964990342185557, 6.867564724185294, -6.646496172249372e-17], [-2.4607747743339692e-17, -1.8473512439053814e-15, 8.114325466284727]]) forces = [[ 4.19482026e-08 5.04905925e-22 -1.14564951e-21] [-2.09741013e-08 3.63282091e-08 -1.14586842e-21] [-2.09741013e-08 -3.63282091e-08 1.52784004e-21] [ 4.19482026e-08 -8.08390545e-23 -1.32675961e-25] [-2.09741013e-08 3.63282091e-08 3.81487357e-22] [-2.09741013e-08 -3.63282091e-08 3.82323209e-22] [ 4.19482026e-08 5.25104028e-22 -1.13371704e-21] [-2.09741013e-08 3.63282091e-08 -1.13990219e-21] [-2.09741013e-08 -3.63282091e-08 1.51889069e-21] [ 9.30002307e-08 1.00887104e-22 1.14522269e-21] [-4.65001154e-08 8.05405624e-08 7.62898411e-22] [-4.65001154e-08 -8.05405624e-08 3.82912571e-22] [ 9.30002307e-08 1.61481412e-22 1.90890058e-21] [-4.65001154e-08 8.05405624e-08 1.52657630e-21] [-4.65001154e-08 -8.05405624e-08 -3.43547688e-21] [ 9.30002307e-08 8.06890010e-23 1.14522269e-21] [-4.65001154e-08 8.05405624e-08 7.62898411e-22] [-4.65001154e-08 -8.05405624e-08 3.82912571e-22] [-1.08723563e-08 4.04082948e-23 -2.29099928e-21] [ 5.43617817e-09 -9.41573679e-09 3.81848058e-21] [ 5.43617817e-09 9.41573679e-09 3.05458605e-21] [-1.08723563e-08 -8.07803216e-23 4.58210173e-21] [ 5.43617817e-09 -9.41573679e-09 5.34583636e-21] [ 5.43617817e-09 9.41573679e-09 -3.81851497e-21] [-1.08723563e-08 1.20893252e-26 -2.29099928e-21] [ 5.43617817e-09 -9.41573679e-09 3.81251435e-21] [ 5.43617817e-09 9.41573679e-09 3.05458605e-21]] stress = [ 3.74640765e-09 3.74640765e-09 2.55333306e-09 -1.56730045e-25 -3.40493773e-25 -8.95569037e-25] energy per atom = -13.637122523785424 =============================================== 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.