element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 16:31:55 1.783446 4.322878 BFGS: 1 16:31:55 1.143431 4.210724 BFGS: 2 16:31:56 0.520212 4.098901 BFGS: 3 16:31:56 -0.086250 3.987287 BFGS: 4 16:31:57 -0.675979 3.875772 BFGS: 5 16:31:57 -1.248982 3.764258 BFGS: 6 16:31:57 -1.805252 3.652656 BFGS: 7 16:31:58 -2.344771 3.540892 BFGS: 8 16:31:58 -2.867508 3.428903 BFGS: 9 16:31:59 -3.373428 3.316638 BFGS: 10 16:31:59 -3.862484 3.204061 BFGS: 11 16:32:00 -4.334629 3.091145 BFGS: 12 16:32:00 -4.789811 2.977882 BFGS: 13 16:32:00 -5.227977 2.864274 BFGS: 14 16:32:01 -5.649077 2.750339 BFGS: 15 16:32:01 -6.053064 2.636110 BFGS: 16 16:32:02 -6.439897 2.521635 BFGS: 17 16:32:02 -6.809545 2.406978 BFGS: 18 16:32:02 -7.162086 2.295288 BFGS: 19 16:32:03 -7.498294 2.187479 BFGS: 20 16:32:03 -7.818331 2.079684 BFGS: 21 16:32:04 -8.122207 1.972037 BFGS: 22 16:32:04 -8.409957 1.864688 BFGS: 23 16:32:05 -8.681637 1.757804 BFGS: 24 16:32:05 -8.937330 1.651572 BFGS: 25 16:32:06 -9.176592 1.536219 BFGS: 26 16:32:06 -9.398193 1.418692 BFGS: 27 16:32:07 -9.602274 1.302644 BFGS: 28 16:32:07 -9.789073 1.188325 BFGS: 29 16:32:08 -9.958871 1.075997 BFGS: 30 16:32:09 -10.111986 0.965935 BFGS: 31 16:32:09 -10.248779 0.858423 BFGS: 32 16:32:10 -10.369655 0.753755 BFGS: 33 16:32:11 -10.475063 0.652231 BFGS: 34 16:32:11 -10.565496 0.554150 BFGS: 35 16:32:12 -10.641495 0.459812 BFGS: 36 16:32:12 -10.703642 0.369508 BFGS: 37 16:32:13 -10.752563 0.283519 BFGS: 38 16:32:13 -10.788926 0.202109 BFGS: 39 16:32:14 -10.813437 0.125517 BFGS: 40 16:32:15 -10.826833 0.053954 BFGS: 41 16:32:15 -10.830050 0.003432 BFGS: 42 16:32:16 -10.830063 0.000109 BFGS: 43 16:32:16 -10.830063 0.000000 BFGS: 44 16:32:17 -10.830063 0.000000 Minimization converged after 44 steps. Maximum force component: 1.3662257435839125e-30 eV/Angstrom Maximum stress component: 1.48267326868743e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.53091250e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.18189268e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.87275707e-34]] cellpar = Cell([[5.36329357595274, 1.836747766858957e-32, -3.817925100136054e-33], [2.6014029196458816e-32, 5.36329357595274, 9.17858310362251e-18], [4.7701731622668246e-33, 9.17858310362252e-18, 5.36329357595274]]) forces = [[-5.50897477e-32 1.26155522e-30 1.15688470e-31] [-9.91615459e-32 -8.70418014e-31 -6.33532099e-31] [-7.16166720e-32 1.10179495e-30 8.15328266e-31] [-1.92814117e-31 -9.25507762e-31 2.69939764e-31] [-2.09341041e-31 9.80597510e-31 8.18082754e-31] [-4.51735931e-31 -1.26155522e-30 4.46226957e-31] [-2.69939764e-31 -1.36622574e-30 -3.74610285e-31] [ 5.50897477e-33 9.69579560e-31 2.36885915e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.48267327e-12 -1.48267327e-12 -1.48267327e-12 -7.46225814e-30 6.42759610e-34 6.59644744e-51] energy per atom = -0.9025052692919489 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0