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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 14:42:32 -41.192050 1.031357 BFGS: 1 14:42:32 -41.392422 0.816929 BFGS: 2 14:42:32 -41.656341 0.196108 BFGS: 3 14:42:32 -41.664429 0.185756 BFGS: 4 14:42:32 -41.691173 0.132864 BFGS: 5 14:42:32 -41.692548 0.133062 BFGS: 6 14:42:33 -41.696760 0.129627 BFGS: 7 14:42:33 -41.700969 0.120768 BFGS: 8 14:42:33 -41.705530 0.104491 BFGS: 9 14:42:33 -41.707908 0.092782 BFGS: 10 14:42:33 -41.709854 0.086057 BFGS: 11 14:42:33 -41.713232 0.094967 BFGS: 12 14:42:33 -41.720226 0.104088 BFGS: 13 14:42:33 -41.727848 0.120606 BFGS: 14 14:42:33 -41.735705 0.111627 BFGS: 15 14:42:33 -41.742609 0.082938 BFGS: 16 14:42:33 -41.746860 0.036305 BFGS: 17 14:42:33 -41.747320 0.038226 BFGS: 18 14:42:33 -41.747386 0.036398 BFGS: 19 14:42:33 -41.747464 0.033588 BFGS: 20 14:42:33 -41.747587 0.030491 BFGS: 21 14:42:33 -41.747950 0.024944 BFGS: 22 14:42:33 -41.748760 0.031773 BFGS: 23 14:42:33 -41.750314 0.042460 BFGS: 24 14:42:33 -41.752230 0.044094 BFGS: 25 14:42:33 -41.753867 0.036470 BFGS: 26 14:42:33 -41.755004 0.012721 BFGS: 27 14:42:33 -41.755193 0.002651 BFGS: 28 14:42:33 -41.755207 0.000511 BFGS: 29 14:42:33 -41.755208 0.000033 BFGS: 30 14:42:33 -41.755208 0.000005 BFGS: 31 14:42:33 -41.755208 0.000001 BFGS: 32 14:42:33 -41.755208 0.000000 BFGS: 33 14:42:33 -41.755208 0.000000 Minimization converged after 33 steps. Maximum force component: 3.8987330490161265e-09 eV/Angstrom Maximum stress component: 8.636562829420479e-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 = [[3.32397793e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.32397793e-01 5.00000000e-01] [6.67602207e-01 6.67602207e-01 5.00000000e-01] [9.99064460e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.65731127e-01 8.33333333e-01] [3.34268873e-01 9.35540031e-04 8.33333333e-01] [6.65731127e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.99064460e-01 1.66666667e-01] [9.35540031e-04 3.34268873e-01 1.66666667e-01] [8.15736445e-01 1.00000000e+00 4.78650862e-32] [1.00000000e+00 8.15736445e-01 1.12068744e-16] [1.84263555e-01 1.84263555e-01 5.60343722e-17] [4.82403111e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.49069778e-01 3.33333333e-01] [8.50930222e-01 5.17596889e-01 3.33333333e-01] [1.49069778e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.82403111e-01 6.66666667e-01] [5.17596889e-01 8.50930222e-01 6.66666667e-01] [2.20216620e-01 1.00000000e+00 5.13888963e-33] [1.00000000e+00 2.20216620e-01 5.60343722e-17] [7.79783380e-01 7.79783380e-01 1.12068744e-16] [8.86883286e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.53549953e-01 3.33333333e-01] [4.46450047e-01 1.13116714e-01 3.33333333e-01] [5.53549953e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.86883286e-01 6.66666667e-01] [1.13116714e-01 4.46450047e-01 6.66666667e-01]] cellpar = Cell([[7.8596334664223, -1.1544618022760176e-17, 7.136519918103425e-18], [-3.92981673321115, 6.806642246356061, -1.6240177096109936e-17], [6.90270470149343e-18, -1.75640840299441e-15, 7.87028556406528]]) forces = [[-1.09692209e-09 1.61151168e-27 -9.95484076e-28] [ 5.48461047e-10 -9.49962400e-10 2.26706189e-27] [ 5.48461047e-10 9.49962400e-10 -1.27082330e-27] [-1.09692209e-09 1.61151168e-27 -9.96044571e-28] [ 5.48461047e-10 -9.49962400e-10 2.26654451e-27] [ 5.48461047e-10 9.49962400e-10 -1.27054305e-27] [-1.09692209e-09 1.61158626e-27 -9.96217031e-28] [ 5.48461047e-10 -9.49962400e-10 2.26688943e-27] [ 5.48461047e-10 9.49962400e-10 -1.27088797e-27] [ 3.89873305e-09 -5.72665176e-27 3.54004417e-27] [-1.94936652e-09 3.37640186e-09 -8.05590417e-27] [-1.94936652e-09 -3.37640186e-09 4.51582498e-27] [ 3.89873305e-09 -5.72620430e-27 3.53997141e-27] [-1.94936652e-09 3.37640186e-09 -8.05586106e-27] [-1.94936652e-09 -3.37640186e-09 4.51572797e-27] [ 3.89873305e-09 -5.72672634e-27 3.54003608e-27] [-1.94936652e-09 3.37640186e-09 -8.05594729e-27] [-1.94936652e-09 -3.37640186e-09 4.51584653e-27] [-1.37125276e-09 2.01431297e-27 -1.24561013e-27] [ 6.85626380e-10 -1.18753973e-09 2.83373248e-27] [ 6.85626380e-10 1.18753973e-09 -1.58876907e-27] [-1.37125276e-09 2.01446212e-27 -1.24543767e-27] [ 6.85626380e-10 -1.18753973e-09 2.83326360e-27] [ 6.85626380e-10 1.18753973e-09 -1.58880141e-27] [-1.37125276e-09 2.01446212e-27 -1.24561013e-27] [ 6.85626380e-10 -1.18753973e-09 2.83356002e-27] [ 6.85626380e-10 1.18753973e-09 -1.58829481e-27]] stress = [ 8.63656283e-11 8.63656283e-11 7.68156527e-11 -9.67168130e-27 -1.02221765e-26 4.68156111e-27] energy per atom = -1.5464891807374697 =============================================== 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.