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 10:28:02 -41.192050 1.031357 BFGS: 1 10:28:02 -41.392422 0.816929 BFGS: 2 10:28:02 -41.656341 0.196108 BFGS: 3 10:28:02 -41.664429 0.185756 BFGS: 4 10:28:02 -41.691173 0.132864 BFGS: 5 10:28:02 -41.692548 0.133062 BFGS: 6 10:28:03 -41.696760 0.129627 BFGS: 7 10:28:03 -41.700969 0.120768 BFGS: 8 10:28:03 -41.705530 0.104491 BFGS: 9 10:28:03 -41.707908 0.092782 BFGS: 10 10:28:03 -41.709854 0.086057 BFGS: 11 10:28:03 -41.713232 0.094967 BFGS: 12 10:28:04 -41.720226 0.104088 BFGS: 13 10:28:04 -41.727848 0.120606 BFGS: 14 10:28:04 -41.735705 0.111627 BFGS: 15 10:28:04 -41.742609 0.082938 BFGS: 16 10:28:04 -41.746860 0.036305 BFGS: 17 10:28:04 -41.747320 0.038226 BFGS: 18 10:28:05 -41.747386 0.036398 BFGS: 19 10:28:05 -41.747464 0.033588 BFGS: 20 10:28:05 -41.747587 0.030491 BFGS: 21 10:28:05 -41.747950 0.024944 BFGS: 22 10:28:05 -41.748760 0.031773 BFGS: 23 10:28:05 -41.750314 0.042460 BFGS: 24 10:28:06 -41.752230 0.044094 BFGS: 25 10:28:06 -41.753867 0.036470 BFGS: 26 10:28:06 -41.755004 0.012721 BFGS: 27 10:28:06 -41.755193 0.002651 BFGS: 28 10:28:06 -41.755207 0.000511 BFGS: 29 10:28:06 -41.755208 0.000033 BFGS: 30 10:28:07 -41.755208 0.000005 BFGS: 31 10:28:07 -41.755208 0.000001 BFGS: 32 10:28:07 -41.755208 0.000000 BFGS: 33 10:28:07 -41.755208 0.000000 Minimization converged after 33 steps. Maximum force component: 3.898735916556295e-09 eV/Angstrom Maximum stress component: 8.636584835225281e-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 7.24348435e-32 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 6.94973645e-33] [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 0.00000000e+00] [5.65025343e-17 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([[7.859633466422304, 1.209032939986714e-17, 7.136519918103267e-18], [-3.929816733211152, 6.806642246356061, -1.624017709611072e-17], [6.902704701492908e-18, -1.7564084029944105e-15, 7.870285564065281]]) forces = [[-1.09691846e-09 -1.68733218e-27 -9.95707129e-28] [ 5.48459230e-10 -9.49959252e-10 2.26653700e-27] [ 5.48459230e-10 9.49959252e-10 -1.27036638e-27] [-1.09691846e-09 -1.68714573e-27 -9.95998156e-28] [ 5.48459230e-10 -9.49959252e-10 2.26662323e-27] [ 5.48459230e-10 9.49959252e-10 -1.27071130e-27] [-1.09691846e-09 -1.68736946e-27 -9.96267625e-28] [ 5.48459230e-10 -9.49959252e-10 2.26653700e-27] [ 5.48459230e-10 9.49959252e-10 -1.27045261e-27] [ 3.89873592e-09 5.99735365e-27 3.53995246e-27] [-1.94936796e-09 3.37640435e-09 -8.05591010e-27] [-1.94936796e-09 -3.37640435e-09 4.51577979e-27] [ 3.89873592e-09 5.99735365e-27 3.54002791e-27] [-1.94936796e-09 3.37640435e-09 -8.05588854e-27] [-1.94936796e-09 -3.37640435e-09 4.51591453e-27] [ 3.89873592e-09 5.99739094e-27 3.53993090e-27] [-1.94936796e-09 3.37640435e-09 -8.05591010e-27] [-1.94936796e-09 -3.37640435e-09 4.51578518e-27] [-1.37125435e-09 -2.10952447e-27 -1.24509420e-27] [ 6.85627177e-10 -1.18754111e-09 2.83304593e-27] [ 6.85627177e-10 1.18754111e-09 -1.58872780e-27] [-1.37125435e-09 -2.10937532e-27 -1.24526666e-27] [ 6.85627177e-10 -1.18754111e-09 2.83330462e-27] [ 6.85627177e-10 1.18754111e-09 -1.58838288e-27] [-1.37125435e-09 -2.10937532e-27 -1.24510497e-27] [ 6.85627177e-10 -1.18754111e-09 2.83302437e-27] [ 6.85627177e-10 1.18754111e-09 -1.58872780e-27]] stress = [ 8.63658484e-11 8.63658484e-11 7.68158090e-11 -9.67169106e-27 -1.02221973e-26 -4.29398919e-26] energy per atom = -1.546489180737469 =============================================== 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.