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 14:42:31 -178.581119 1.073332 BFGS: 1 14:42:31 -178.374576 20.550562 BFGS: 2 14:42:31 -178.862154 10.991326 BFGS: 3 14:42:31 -178.984966 0.526268 BFGS: 4 14:42:31 -179.014782 0.432675 BFGS: 5 14:42:31 -179.035226 0.413762 BFGS: 6 14:42:31 -179.070200 0.787653 BFGS: 7 14:42:31 -179.098877 0.851025 BFGS: 8 14:42:31 -179.114532 0.424842 BFGS: 9 14:42:31 -179.125632 0.286001 BFGS: 10 14:42:31 -179.138174 1.061085 BFGS: 11 14:42:31 -179.153989 1.448279 BFGS: 12 14:42:31 -179.171322 1.432187 BFGS: 13 14:42:31 -179.188245 1.188591 BFGS: 14 14:42:31 -179.202613 0.802867 BFGS: 15 14:42:31 -179.212655 0.280431 BFGS: 16 14:42:31 -179.217142 0.111370 BFGS: 17 14:42:31 -179.216655 0.018065 BFGS: 18 14:42:31 -179.216819 0.005602 BFGS: 19 14:42:31 -179.216912 0.000729 BFGS: 20 14:42:31 -179.216923 0.000748 BFGS: 21 14:42:31 -179.216937 0.000796 BFGS: 22 14:42:31 -179.216950 0.000835 BFGS: 23 14:42:32 -179.216968 0.001187 BFGS: 24 14:42:32 -179.216986 0.001697 BFGS: 25 14:42:32 -179.216991 0.001744 BFGS: 26 14:42:33 -179.216970 0.001009 BFGS: 27 14:42:33 -179.216946 0.000242 BFGS: 28 14:42:33 -179.216939 0.000012 BFGS: 29 14:42:33 -179.216938 0.000002 BFGS: 30 14:42:33 -179.216939 0.000000 BFGS: 31 14:42:33 -179.216939 0.000000 Minimization converged after 31 steps. Maximum force component: 3.199794924651201e-09 eV/Angstrom Maximum stress component: 7.306403647351665e-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 8.61226302e-32 5.00000000e-01] [1.00000000e+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 5.15813326e-33] [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 1.77558818e-32] [1.00000000e+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([[7.932567572532273, 1.2561252798346417e-17, 2.0213715544284497e-17], [-3.9662837862661364, 6.869805035049606, 2.4158087009189702e-17], [2.0011126688021777e-17, -1.7187848409801776e-15, 7.7662481418495055]]) forces = [[-8.72853913e-10 -1.38216770e-27 -2.22147761e-27] [ 4.36426956e-10 -7.55913662e-10 -2.65617418e-27] [ 4.36426956e-10 7.55913662e-10 4.88445900e-27] [-8.72853913e-10 -1.38216770e-27 -2.22420049e-27] [ 4.36426956e-10 -7.55913662e-10 -2.65889706e-27] [ 4.36426956e-10 7.55913662e-10 4.88275720e-27] [-8.72853913e-10 -1.38246877e-27 -2.22147761e-27] [ 4.36426956e-10 -7.55913662e-10 -2.65617418e-27] [ 4.36426956e-10 7.55913662e-10 4.88450154e-27] [ 3.19979492e-09 5.06929678e-27 8.15437671e-27] [-1.59989746e-09 2.77110369e-09 9.74645638e-27] [-1.59989746e-09 -2.77110369e-09 -1.78979400e-26] [ 3.19979492e-09 5.06929678e-27 8.15352581e-27] [-1.59989746e-09 2.77110369e-09 9.74458440e-27] [-1.59989746e-09 -2.77110369e-09 -1.78977699e-26] [ 3.19979492e-09 5.06929678e-27 8.15420653e-27] [-1.59989746e-09 2.77110369e-09 9.74628620e-27] [-1.59989746e-09 -2.77110369e-09 -1.78981102e-26] [-2.97161970e-09 -4.69593745e-27 -7.57770718e-27] [ 1.48580985e-09 -2.57349815e-09 -9.04101331e-27] [ 1.48580985e-09 2.57349815e-09 1.66085097e-26] [-2.97161970e-09 -4.70557180e-27 -7.56817708e-27] [ 1.48580985e-09 -2.57349815e-09 -9.04986268e-27] [ 1.48580985e-09 2.57349815e-09 1.66221241e-26] [-2.97161970e-09 -4.70557180e-27 -7.56953853e-27] [ 1.48580985e-09 -2.57349815e-09 -9.03897115e-27] [ 1.48580985e-09 2.57349815e-09 1.66180398e-26]] stress = [ 2.10249722e-11 2.10249722e-11 -7.30640365e-11 3.07333196e-26 9.04020669e-27 2.19151224e-27] energy per atom = -6.541651287055923 =============================================== 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.