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_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 14:34:34 -178.581119 1.0733 BFGS: 1 14:34:34 -178.374576 20.5506 BFGS: 2 14:34:34 -178.862154 10.9913 BFGS: 3 14:34:34 -178.984966 0.5263 BFGS: 4 14:34:34 -179.014782 0.4327 BFGS: 5 14:34:34 -179.035226 0.4138 BFGS: 6 14:34:35 -179.070200 0.7877 BFGS: 7 14:34:35 -179.098877 0.8510 BFGS: 8 14:34:35 -179.114532 0.4248 BFGS: 9 14:34:35 -179.125632 0.2860 BFGS: 10 14:34:35 -179.138174 1.0611 BFGS: 11 14:34:35 -179.153989 1.4483 BFGS: 12 14:34:35 -179.171322 1.4322 BFGS: 13 14:34:35 -179.188245 1.1886 BFGS: 14 14:34:35 -179.202613 0.8029 BFGS: 15 14:34:35 -179.212655 0.2804 BFGS: 16 14:34:35 -179.217142 0.1114 BFGS: 17 14:34:35 -179.216655 0.0181 BFGS: 18 14:34:35 -179.216819 0.0056 BFGS: 19 14:34:35 -179.216912 0.0007 BFGS: 20 14:34:35 -179.216923 0.0007 BFGS: 21 14:34:35 -179.216937 0.0008 BFGS: 22 14:34:35 -179.216950 0.0008 BFGS: 23 14:34:35 -179.216968 0.0012 BFGS: 24 14:34:35 -179.216986 0.0017 BFGS: 25 14:34:36 -179.216991 0.0017 BFGS: 26 14:34:36 -179.216970 0.0010 BFGS: 27 14:34:36 -179.216946 0.0002 BFGS: 28 14:34:36 -179.216939 0.0000 BFGS: 29 14:34:37 -179.216938 0.0000 BFGS: 30 14:34:38 -179.216939 0.0000 BFGS: 31 14:34:38 -179.216939 0.0000 Minimization converged after 31 steps. Maximum force component: 3.2001867715340285e-09 eV/Angstrom Maximum stress component: 7.30089078020494e-11 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 = [[3.33111366e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 3.33111366e-01 5.00000000e-01] [6.66888634e-01 6.66888634e-01 5.00000000e-01] [9.99778033e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.66444699e-01 8.33333333e-01] [3.33555301e-01 2.21967249e-04 8.33333333e-01] [6.66444699e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.99778033e-01 1.66666667e-01] [2.21967249e-04 3.33555301e-01 1.66666667e-01] [8.15252927e-01 1.00000000e+00 2.26164304e-32] [1.00000000e+00 8.15252927e-01 1.12068744e-16] [1.84747073e-01 1.84747073e-01 5.60343722e-17] [4.81919593e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.48586260e-01 3.33333333e-01] [8.51413740e-01 5.18080407e-01 3.33333333e-01] [1.48586260e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.81919593e-01 6.66666667e-01] [5.18080407e-01 8.51413740e-01 6.66666667e-01] [2.14732173e-01 1.00000000e+00 1.20025793e-32] [0.00000000e+00 2.14732173e-01 5.60343722e-17] [7.85267827e-01 7.85267827e-01 1.12068744e-16] [8.81398840e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.48065507e-01 3.33333333e-01] [4.51934493e-01 1.18601160e-01 3.33333333e-01] [5.48065507e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.81398840e-01 6.66666667e-01] [1.18601160e-01 4.51934493e-01 6.66666667e-01]] cellpar = Cell([[7.932567572532328, -1.3689365592347102e-17, 2.02137155442857e-17], [-3.966283786266164, 6.869805035049658, 2.4158087009203338e-17], [2.0011126688023357e-17, -1.7187848409801747e-15, 7.766248141849495]]) forces = [[-8.72484841e-10 1.50445751e-27 -2.22326003e-27] [ 4.36242420e-10 -7.55594036e-10 -2.67385512e-27] [ 4.36242420e-10 7.55594036e-10 4.88307527e-27] [-8.72484841e-10 1.51047897e-27 -2.21509137e-27] [ 4.36242420e-10 -7.55594036e-10 -2.65436948e-27] [ 4.36242420e-10 7.55594036e-10 4.88035239e-27] [-8.72484841e-10 1.50445751e-27 -2.22257930e-27] [ 4.36242420e-10 -7.55594036e-10 -2.67342967e-27] [ 4.36242420e-10 7.55594036e-10 4.88273491e-27] [ 3.20018677e-09 -5.52261626e-27 8.15469449e-27] [-1.60009339e-09 2.77144304e-09 9.74594792e-27] [-1.60009339e-09 -2.77144304e-09 -1.79004722e-26] [ 3.20018677e-09 -5.52261626e-27 8.15357768e-27] [-1.60009339e-09 2.77144304e-09 9.74560756e-27] [-1.60009339e-09 -2.77144304e-09 -1.79005786e-26] [ 3.20018677e-09 -5.52261626e-27 8.15469449e-27] [-1.60009339e-09 2.77144304e-09 9.74588943e-27] [-1.60009339e-09 -2.77144304e-09 -1.79005095e-26] [-2.96845739e-09 5.12271697e-27 -7.56692612e-27] [ 1.48422870e-09 -2.57075951e-09 -9.03478633e-27] [ 1.48422870e-09 2.57075951e-09 1.66105618e-26] [-2.96845739e-09 5.12271697e-27 -7.56964901e-27] [ 1.48422870e-09 -2.57075951e-09 -9.02661767e-27] [ 1.48422870e-09 2.57075951e-09 1.65989896e-26] [-2.96845739e-09 5.12271697e-27 -7.56420324e-27] [ 1.48422870e-09 -2.57075951e-09 -9.04023209e-27] [ 1.48422870e-09 2.57075951e-09 1.66071582e-26]] stress = [ 2.10178743e-11 2.10178743e-11 -7.30089078e-11 3.07120706e-26 9.03336304e-27 -2.16880996e-27] energy per atom = -6.541651287056011 =============================================== 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.