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 15:07:09 -68.334540 0.930838 BFGS: 1 15:07:09 -68.507172 0.755187 BFGS: 2 15:07:09 -68.775411 0.125650 BFGS: 3 15:07:09 -68.779685 0.113916 BFGS: 4 15:07:09 -68.796621 0.066767 BFGS: 5 15:07:09 -68.797847 0.065404 BFGS: 6 15:07:09 -68.805163 0.038894 BFGS: 7 15:07:09 -68.805664 0.041637 BFGS: 8 15:07:09 -68.805778 0.041759 BFGS: 9 15:07:09 -68.805871 0.041678 BFGS: 10 15:07:09 -68.806106 0.041682 BFGS: 11 15:07:09 -68.806358 0.042068 BFGS: 12 15:07:10 -68.806578 0.042639 BFGS: 13 15:07:10 -68.806740 0.042919 BFGS: 14 15:07:10 -68.806980 0.042885 BFGS: 15 15:07:10 -68.807487 0.042169 BFGS: 16 15:07:10 -68.808583 0.040173 BFGS: 17 15:07:10 -68.809852 0.043791 BFGS: 18 15:07:11 -68.811189 0.040942 BFGS: 19 15:07:11 -68.812508 0.042910 BFGS: 20 15:07:11 -68.813700 0.045190 BFGS: 21 15:07:11 -68.814685 0.045911 BFGS: 22 15:07:11 -68.815458 0.045072 BFGS: 23 15:07:11 -68.816123 0.042575 BFGS: 24 15:07:11 -68.816855 0.038405 BFGS: 25 15:07:11 -68.817763 0.036739 BFGS: 26 15:07:11 -68.818852 0.039271 BFGS: 27 15:07:12 -68.820065 0.039718 BFGS: 28 15:07:12 -68.821283 0.041953 BFGS: 29 15:07:12 -68.822292 0.044166 BFGS: 30 15:07:12 -68.822666 0.045092 BFGS: 31 15:07:12 -68.822848 0.045159 BFGS: 32 15:07:12 -68.823114 0.045158 BFGS: 33 15:07:12 -68.823324 0.045507 BFGS: 34 15:07:12 -68.823585 0.046512 BFGS: 35 15:07:12 -68.823840 0.047801 BFGS: 36 15:07:12 -68.824165 0.049032 BFGS: 37 15:07:12 -68.824658 0.049488 BFGS: 38 15:07:12 -68.825333 0.048950 BFGS: 39 15:07:12 -68.826198 0.047591 BFGS: 40 15:07:12 -68.827229 0.045556 BFGS: 41 15:07:12 -68.828391 0.042938 BFGS: 42 15:07:12 -68.829648 0.039795 BFGS: 43 15:07:13 -68.830957 0.036159 BFGS: 44 15:07:13 -68.832266 0.033595 BFGS: 45 15:07:13 -68.833600 0.029801 BFGS: 46 15:07:13 -68.834837 0.024420 BFGS: 47 15:07:13 -68.835836 0.017144 BFGS: 48 15:07:13 -68.836417 0.007074 BFGS: 49 15:07:13 -68.836470 0.007715 BFGS: 50 15:07:13 -68.836480 0.007767 BFGS: 51 15:07:13 -68.836487 0.007495 BFGS: 52 15:07:13 -68.836489 0.007355 BFGS: 53 15:07:13 -68.836495 0.006953 BFGS: 54 15:07:13 -68.836506 0.006370 BFGS: 55 15:07:13 -68.836537 0.005792 BFGS: 56 15:07:13 -68.836601 0.006186 BFGS: 57 15:07:13 -68.836708 0.005455 BFGS: 58 15:07:13 -68.836812 0.003060 BFGS: 59 15:07:13 -68.836855 0.000966 BFGS: 60 15:07:14 -68.836862 0.000237 BFGS: 61 15:07:14 -68.836862 0.000019 BFGS: 62 15:07:14 -68.836862 0.000003 BFGS: 63 15:07:14 -68.836862 0.000001 BFGS: 64 15:07:14 -68.836862 0.000000 BFGS: 65 15:07:14 -68.836862 0.000000 BFGS: 66 15:07:14 -68.836862 0.000000 BFGS: 67 15:07:14 -68.836862 0.000000 Minimization converged after 67 steps. Maximum force component: 1.6324411310024956e-09 eV/Angstrom Maximum stress component: 2.4670665208309617e-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 1.30244416e-35 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.43091878e-36 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 6.93559911e-36 7.50000000e-01] [2.31581043e-01 0.00000000e+00 2.97657280e-36] [2.68418957e-01 5.00000000e-01 5.93036901e-36] [7.68418957e-01 9.82955381e-38 5.94726673e-36] [7.31581043e-01 5.00000000e-01 3.06216312e-36] [7.68418957e-01 5.00000000e-01 5.00000000e-01] [7.31581043e-01 7.91507183e-38 5.00000000e-01] [2.31581043e-01 5.00000000e-01 5.00000000e-01] [2.68418957e-01 8.54184909e-38 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 1.04428798e-31 0.00000000e+00] [-7.99008796e-31 2.08857597e-31 5.53791438e-31] [ 0.00000000e+00 3.13286395e-31 -1.79982217e-30] [ 6.99132697e-31 0.00000000e+00 -5.53791438e-31] [-7.99008796e-31 1.04428798e-31 5.53791438e-31] [ 5.99256597e-31 1.04428798e-31 0.00000000e+00] [-2.93386042e-31 -2.08857597e-31 -1.10758288e-30] [ 8.73915871e-31 2.08857597e-31 -8.30687157e-31] [-1.58780321e-10 0.00000000e+00 2.76895719e-31] [ 1.58780321e-10 0.00000000e+00 1.38447860e-31] [ 1.58780321e-10 0.00000000e+00 2.76895719e-31] [-1.58780321e-10 0.00000000e+00 2.76895719e-31] [ 1.58780321e-10 5.22143992e-32 -2.76895719e-31] [-1.58780321e-10 0.00000000e+00 -1.38447860e-31] [-1.58780321e-10 0.00000000e+00 0.00000000e+00] [ 1.58780321e-10 2.08857597e-31 -1.38447860e-31] [ 0.00000000e+00 0.00000000e+00 3.27431357e-10] [ 0.00000000e+00 0.00000000e+00 3.27431357e-10] [ 0.00000000e+00 0.00000000e+00 -3.27431357e-10] [ 0.00000000e+00 0.00000000e+00 -3.27431357e-10] [ 0.00000000e+00 0.00000000e+00 -3.27431357e-10] [ 0.00000000e+00 0.00000000e+00 -3.27431357e-10] [ 0.00000000e+00 0.00000000e+00 3.27431357e-10] [ 0.00000000e+00 0.00000000e+00 3.27431357e-10] [ 4.99380498e-32 -9.92073585e-31 -1.39200790e-10] [ 0.00000000e+00 -5.22143992e-31 1.39200790e-10] [-9.98760995e-32 -1.04428798e-31 1.39200790e-10] [ 8.73915871e-32 1.67086077e-30 -1.39200790e-10] [-3.99504398e-31 -1.25314558e-30 -1.39200790e-10] [ 0.00000000e+00 4.17715194e-31 1.39200790e-10] [ 2.99628299e-31 -8.35430387e-31 1.39200790e-10] [ 9.98760995e-32 8.35430387e-31 -1.39200790e-10] [-1.31371365e-10 -1.63244113e-09 3.68242368e-10] [ 1.31371365e-10 1.63244113e-09 3.68242368e-10] [ 1.31371365e-10 -1.63244113e-09 -3.68242368e-10] [-1.31371365e-10 1.63244113e-09 -3.68242368e-10] [ 1.31371365e-10 1.63244113e-09 -3.68242368e-10] [-1.31371365e-10 -1.63244113e-09 -3.68242368e-10] [-1.31371365e-10 1.63244113e-09 3.68242368e-10] [ 1.31371365e-10 -1.63244113e-09 3.68242368e-10] [-1.31371365e-10 -1.63244113e-09 3.68242368e-10] [ 1.31371365e-10 1.63244113e-09 3.68242368e-10] [ 1.31371365e-10 -1.63244113e-09 -3.68242368e-10] [-1.31371365e-10 1.63244113e-09 -3.68242368e-10] [ 1.31371365e-10 1.63244113e-09 -3.68242368e-10] [-1.31371365e-10 -1.63244113e-09 -3.68242368e-10] [-1.31371365e-10 1.63244113e-09 3.68242368e-10] [ 1.31371365e-10 -1.63244113e-09 3.68242368e-10]] stress = [-2.11527113e-12 -2.00218814e-11 -2.46706652e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.4341012890540334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0