element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 16:54:28 -68.334540 0.9308 BFGS: 1 16:54:28 -68.507172 0.7552 BFGS: 2 16:54:28 -68.775411 0.1257 BFGS: 3 16:54:28 -68.779685 0.1139 BFGS: 4 16:54:28 -68.796621 0.0668 BFGS: 5 16:54:28 -68.797847 0.0654 BFGS: 6 16:54:28 -68.805163 0.0389 BFGS: 7 16:54:28 -68.805664 0.0416 BFGS: 8 16:54:28 -68.805778 0.0418 BFGS: 9 16:54:28 -68.805871 0.0417 BFGS: 10 16:54:28 -68.806106 0.0417 BFGS: 11 16:54:29 -68.806358 0.0421 BFGS: 12 16:54:29 -68.806578 0.0426 BFGS: 13 16:54:29 -68.806740 0.0429 BFGS: 14 16:54:29 -68.806980 0.0429 BFGS: 15 16:54:29 -68.807487 0.0422 BFGS: 16 16:54:29 -68.808583 0.0402 BFGS: 17 16:54:29 -68.809852 0.0438 BFGS: 18 16:54:29 -68.811189 0.0409 BFGS: 19 16:54:30 -68.812508 0.0429 BFGS: 20 16:54:30 -68.813700 0.0452 BFGS: 21 16:54:30 -68.814685 0.0459 BFGS: 22 16:54:30 -68.815458 0.0451 BFGS: 23 16:54:30 -68.816123 0.0426 BFGS: 24 16:54:30 -68.816855 0.0384 BFGS: 25 16:54:30 -68.817763 0.0367 BFGS: 26 16:54:31 -68.818852 0.0393 BFGS: 27 16:54:31 -68.820065 0.0397 BFGS: 28 16:54:31 -68.821283 0.0420 BFGS: 29 16:54:31 -68.822292 0.0442 BFGS: 30 16:54:31 -68.822666 0.0451 BFGS: 31 16:54:31 -68.822848 0.0452 BFGS: 32 16:54:31 -68.823114 0.0452 BFGS: 33 16:54:32 -68.823324 0.0455 BFGS: 34 16:54:32 -68.823585 0.0465 BFGS: 35 16:54:32 -68.823840 0.0478 BFGS: 36 16:54:33 -68.824165 0.0490 BFGS: 37 16:54:33 -68.824658 0.0495 BFGS: 38 16:54:33 -68.825333 0.0490 BFGS: 39 16:54:33 -68.826198 0.0476 BFGS: 40 16:54:34 -68.827229 0.0456 BFGS: 41 16:54:34 -68.828391 0.0429 BFGS: 42 16:54:35 -68.829648 0.0398 BFGS: 43 16:54:35 -68.830957 0.0362 BFGS: 44 16:54:35 -68.832266 0.0336 BFGS: 45 16:54:35 -68.833600 0.0298 BFGS: 46 16:54:36 -68.834837 0.0244 BFGS: 47 16:54:36 -68.835836 0.0171 BFGS: 48 16:54:36 -68.836417 0.0071 BFGS: 49 16:54:36 -68.836470 0.0077 BFGS: 50 16:54:36 -68.836480 0.0078 BFGS: 51 16:54:36 -68.836487 0.0075 BFGS: 52 16:54:37 -68.836489 0.0074 BFGS: 53 16:54:37 -68.836495 0.0070 BFGS: 54 16:54:37 -68.836506 0.0064 BFGS: 55 16:54:38 -68.836537 0.0058 BFGS: 56 16:54:38 -68.836601 0.0062 BFGS: 57 16:54:39 -68.836708 0.0055 BFGS: 58 16:54:39 -68.836812 0.0031 BFGS: 59 16:54:39 -68.836855 0.0010 BFGS: 60 16:54:40 -68.836862 0.0002 BFGS: 61 16:54:40 -68.836862 0.0000 BFGS: 62 16:54:40 -68.836862 0.0000 BFGS: 63 16:54:40 -68.836862 0.0000 BFGS: 64 16:54:40 -68.836862 0.0000 BFGS: 65 16:54:40 -68.836862 0.0000 BFGS: 66 16:54:41 -68.836862 0.0000 BFGS: 67 16:54:41 -68.836862 0.0000 Minimization converged after 67 steps. Maximum force component: 1.6324384579020394e-09 eV/Angstrom Maximum stress component: 2.4670684075651824e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 7.35285325e-33 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 7.39750618e-33 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [2.31581043e-01 0.00000000e+00 0.00000000e+00] [2.68418957e-01 5.00000000e-01 0.00000000e+00] [7.68418957e-01 0.00000000e+00 0.00000000e+00] [7.31581043e-01 5.00000000e-01 0.00000000e+00] [7.68418957e-01 5.00000000e-01 5.00000000e-01] [7.31581043e-01 7.34500388e-37 5.00000000e-01] [2.31581043e-01 5.00000000e-01 5.00000000e-01] [2.68418957e-01 2.84918147e-37 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.18979522e-01] [5.00000000e-01 5.00000000e-01 6.18979522e-01] [1.00000000e+00 0.00000000e+00 3.81020478e-01] [5.00000000e-01 5.00000000e-01 3.81020478e-01] [1.00000000e+00 5.00000000e-01 8.81020478e-01] [5.00000000e-01 0.00000000e+00 8.81020478e-01] [1.00000000e+00 5.00000000e-01 1.18979522e-01] [5.00000000e-01 0.00000000e+00 1.18979522e-01] [2.50000000e-01 2.50000000e-01 6.24761933e-01] [7.50000000e-01 2.50000000e-01 3.75238067e-01] [7.50000000e-01 2.50000000e-01 8.75238067e-01] [2.50000000e-01 2.50000000e-01 1.24761933e-01] [7.50000000e-01 7.50000000e-01 6.24761933e-01] [2.50000000e-01 7.50000000e-01 3.75238067e-01] [2.50000000e-01 7.50000000e-01 8.75238067e-01] [7.50000000e-01 7.50000000e-01 1.24761933e-01] [6.95077918e-01 6.48440576e-02 8.76784130e-01] [8.04922082e-01 4.35155942e-01 8.76784130e-01] [3.04922082e-01 6.48440576e-02 1.23215870e-01] [1.95077918e-01 4.35155942e-01 1.23215870e-01] [3.04922082e-01 4.35155942e-01 6.23215870e-01] [1.95077918e-01 6.48440576e-02 6.23215870e-01] [6.95077918e-01 4.35155942e-01 3.76784130e-01] [8.04922082e-01 6.48440576e-02 3.76784130e-01] [1.95077918e-01 5.64844058e-01 8.76784130e-01] [3.04922082e-01 9.35155942e-01 8.76784130e-01] [8.04922082e-01 5.64844058e-01 1.23215870e-01] [6.95077918e-01 9.35155942e-01 1.23215870e-01] [8.04922082e-01 9.35155942e-01 6.23215870e-01] [6.95077918e-01 5.64844058e-01 6.23215870e-01] [1.95077918e-01 9.35155942e-01 3.76784130e-01] [3.04922082e-01 5.64844058e-01 3.76784130e-01]] cellpar = Cell([8.102911841088225, 8.472270652608591, 11.232224781555754]) forces = [[-7.99008796e-31 2.08857597e-30 -1.10758288e-30] [-7.99008796e-31 0.00000000e+00 -1.10758288e-30] [-2.99628299e-31 -1.46200318e-30 -1.93827003e-30] [-3.99504398e-31 1.04428798e-31 -8.30687157e-31] [ 7.99008796e-31 0.00000000e+00 1.10758288e-30] [ 7.99008796e-31 0.00000000e+00 1.10758288e-30] [-3.99504398e-31 -1.04428798e-31 1.38447860e-30] [ 2.99628299e-31 5.22143992e-31 1.38447860e-31] [-1.58775830e-10 2.08857597e-31 -5.53791438e-31] [ 1.58775830e-10 2.08857597e-31 5.53791438e-31] [ 1.58775830e-10 -6.26572790e-31 -8.30687157e-31] [-1.58775830e-10 -2.08857597e-31 5.53791438e-31] [ 1.58775830e-10 -3.13286395e-31 6.92239298e-31] [-1.58775830e-10 -1.95803997e-31 -4.15343579e-31] [-1.58775830e-10 3.13286395e-31 6.92239298e-31] [ 1.58775830e-10 -2.08857597e-31 -5.53791438e-31] [ 0.00000000e+00 0.00000000e+00 3.27423701e-10] [ 0.00000000e+00 0.00000000e+00 3.27423701e-10] [ 0.00000000e+00 0.00000000e+00 -3.27423701e-10] [ 0.00000000e+00 0.00000000e+00 -3.27423701e-10] [ 0.00000000e+00 0.00000000e+00 -3.27423701e-10] [ 0.00000000e+00 0.00000000e+00 -3.27423701e-10] [ 0.00000000e+00 0.00000000e+00 3.27423701e-10] [ 0.00000000e+00 0.00000000e+00 3.27423701e-10] [ 9.98760995e-32 -2.08857597e-31 -1.39203913e-10] [ 2.49690249e-31 4.17715194e-31 1.39203913e-10] [-4.99380498e-32 4.17715194e-31 1.39203913e-10] [ 9.98760995e-32 -2.08857597e-31 -1.39203913e-10] [-4.99380498e-32 -6.26572790e-31 -1.39203913e-10] [-5.49318547e-31 -5.22143992e-31 1.39203913e-10] [-9.98760995e-32 -3.65500794e-31 1.39203913e-10] [-3.43324092e-31 2.61071996e-31 -1.39203913e-10] [-1.31370359e-10 -1.63243846e-09 3.68231455e-10] [ 1.31370359e-10 1.63243846e-09 3.68231455e-10] [ 1.31370359e-10 -1.63243846e-09 -3.68231455e-10] [-1.31370359e-10 1.63243846e-09 -3.68231455e-10] [ 1.31370359e-10 1.63243846e-09 -3.68231455e-10] [-1.31370359e-10 -1.63243846e-09 -3.68231455e-10] [-1.31370359e-10 1.63243846e-09 3.68231455e-10] [ 1.31370359e-10 -1.63243846e-09 3.68231455e-10] [-1.31370359e-10 -1.63243846e-09 3.68231455e-10] [ 1.31370359e-10 1.63243846e-09 3.68231455e-10] [ 1.31370359e-10 -1.63243846e-09 -3.68231455e-10] [-1.31370359e-10 1.63243846e-09 -3.68231455e-10] [ 1.31370359e-10 1.63243846e-09 -3.68231455e-10] [-1.31370359e-10 -1.63243846e-09 -3.68231455e-10] [-1.31370359e-10 1.63243846e-09 3.68231455e-10] [ 1.31370359e-10 -1.63243846e-09 3.68231455e-10]] stress = [-2.11522989e-12 -2.00218663e-11 -2.46706841e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.4341012890540352 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0