element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 15:55:07 -320.769372 0.366629 BFGS: 1 15:55:07 -320.812645 0.330753 BFGS: 2 15:55:07 -320.881332 0.216476 BFGS: 3 15:55:07 -320.893932 0.209466 BFGS: 4 15:55:07 -321.005876 0.280552 BFGS: 5 15:55:07 -321.119667 0.371182 BFGS: 6 15:55:07 -321.236690 0.445902 BFGS: 7 15:55:07 -321.355553 0.501769 BFGS: 8 15:55:07 -321.473131 0.537801 BFGS: 9 15:55:07 -321.585396 0.555037 BFGS: 10 15:55:07 -321.688031 0.555418 BFGS: 11 15:55:07 -321.777552 0.542133 BFGS: 12 15:55:07 -321.852503 0.519461 BFGS: 13 15:55:07 -321.914430 0.537956 BFGS: 14 15:55:07 -321.967976 0.592787 BFGS: 15 15:55:07 -322.018545 0.632052 BFGS: 16 15:55:07 -322.071971 0.658137 BFGS: 17 15:55:07 -322.130645 0.672063 BFGS: 18 15:55:07 -322.194817 0.677027 BFGS: 19 15:55:07 -322.263630 0.675219 BFGS: 20 15:55:07 -322.335246 0.666387 BFGS: 21 15:55:07 -322.408369 0.651371 BFGS: 22 15:55:07 -322.481613 0.630947 BFGS: 23 15:55:07 -322.553579 0.605751 BFGS: 24 15:55:08 -322.622950 0.577135 BFGS: 25 15:55:08 -322.688785 0.545910 BFGS: 26 15:55:08 -322.749934 0.512159 BFGS: 27 15:55:08 -322.805757 0.476362 BFGS: 28 15:55:08 -322.855817 0.438912 BFGS: 29 15:55:08 -322.899852 0.400123 BFGS: 30 15:55:08 -322.937743 0.360247 BFGS: 31 15:55:08 -322.969488 0.319380 BFGS: 32 15:55:08 -322.995180 0.277993 BFGS: 33 15:55:08 -323.015136 0.241550 BFGS: 34 15:55:08 -323.029745 0.251745 BFGS: 35 15:55:08 -323.039735 0.262285 BFGS: 36 15:55:08 -323.046170 0.271264 BFGS: 37 15:55:08 -323.051044 0.275094 BFGS: 38 15:55:08 -323.057049 0.268390 BFGS: 39 15:55:08 -323.067724 0.245228 BFGS: 40 15:55:08 -323.082436 0.199837 BFGS: 41 15:55:08 -323.104396 0.085114 BFGS: 42 15:55:08 -323.111051 0.021295 BFGS: 43 15:55:08 -323.112095 0.005133 BFGS: 44 15:55:08 -323.112176 0.000808 BFGS: 45 15:55:08 -323.112177 0.000373 BFGS: 46 15:55:08 -323.112177 0.000223 BFGS: 47 15:55:08 -323.112178 0.000041 BFGS: 48 15:55:08 -323.112178 0.000004 BFGS: 49 15:55:08 -323.112178 0.000000 BFGS: 50 15:55:08 -323.112178 0.000000 Minimization converged after 50 steps. Maximum force component: 7.900762673319026e-09 eV/Angstrom Maximum stress component: 3.901108974035793e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.40105891e-01 1.40105891e-01 5.62258636e-01] [8.59894109e-01 8.59894109e-01 5.62258636e-01] [8.59894109e-01 1.40105891e-01 4.37741364e-01] [1.40105891e-01 8.59894109e-01 4.37741364e-01] [5.62258636e-01 1.40105891e-01 1.40105891e-01] [5.62258636e-01 8.59894109e-01 8.59894109e-01] [4.37741364e-01 8.59894109e-01 1.40105891e-01] [4.37741364e-01 1.40105891e-01 8.59894109e-01] [1.40105891e-01 5.62258636e-01 1.40105891e-01] [8.59894109e-01 5.62258636e-01 8.59894109e-01] [1.40105891e-01 4.37741364e-01 8.59894109e-01] [8.59894109e-01 4.37741364e-01 1.40105891e-01] [6.40105891e-01 6.40105891e-01 6.22586360e-02] [3.59894109e-01 3.59894109e-01 6.22586360e-02] [3.59894109e-01 6.40105891e-01 9.37741364e-01] [6.40105891e-01 3.59894109e-01 9.37741364e-01] [6.22586360e-02 6.40105891e-01 6.40105891e-01] [6.22586360e-02 3.59894109e-01 3.59894109e-01] [9.37741364e-01 3.59894109e-01 6.40105891e-01] [9.37741364e-01 6.40105891e-01 3.59894109e-01] [6.40105891e-01 6.22586360e-02 6.40105891e-01] [3.59894109e-01 6.22586360e-02 3.59894109e-01] [6.40105891e-01 9.37741364e-01 3.59894109e-01] [3.59894109e-01 9.37741364e-01 6.40105891e-01] [2.50000000e-01 5.00000000e-01 9.88754531e-17] [7.50000000e-01 5.00000000e-01 9.88754531e-17] [4.94377265e-17 2.50000000e-01 5.00000000e-01] [1.02712324e-33 7.50000000e-01 5.00000000e-01] [5.00000000e-01 2.26172921e-34 2.50000000e-01] [5.00000000e-01 2.47188633e-17 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.88754531e-17] [5.00000000e-01 7.50000000e-01 9.88754531e-17] [2.50000000e-01 2.47188633e-17 5.00000000e-01] [7.50000000e-01 2.94024797e-34 5.00000000e-01] [1.02716567e-33 5.00000000e-01 2.50000000e-01] [4.94377265e-17 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.515298559550585, 2.4519470000211127e-32, 1.8874938506902364e-34], [4.346506299254281e-32, 8.515298559550583, 3.1098507419197306e-18], [-6.650665364888771e-34, 3.1098507419197333e-18, 8.515298559550585]]) forces = [[ 2.46535476e-09 2.46535476e-09 7.90076267e-09] [-2.46535476e-09 -2.46535476e-09 7.90076267e-09] [-2.46535476e-09 2.46535476e-09 -7.90076267e-09] [ 2.46535476e-09 -2.46535476e-09 -7.90076267e-09] [ 7.90076267e-09 2.46535476e-09 2.46535476e-09] [ 7.90076267e-09 -2.46535476e-09 -2.46535476e-09] [-7.90076267e-09 -2.46535476e-09 2.46535476e-09] [-7.90076267e-09 2.46535476e-09 -2.46535476e-09] [ 2.46535476e-09 7.90076267e-09 2.46535476e-09] [-2.46535476e-09 7.90076267e-09 -2.46535476e-09] [ 2.46535476e-09 -7.90076267e-09 -2.46535476e-09] [-2.46535476e-09 -7.90076267e-09 2.46535476e-09] [ 2.46535476e-09 2.46535476e-09 7.90076267e-09] [-2.46535476e-09 -2.46535476e-09 7.90076267e-09] [-2.46535476e-09 2.46535476e-09 -7.90076267e-09] [ 2.46535476e-09 -2.46535476e-09 -7.90076267e-09] [ 7.90076267e-09 2.46535476e-09 2.46535476e-09] [ 7.90076267e-09 -2.46535476e-09 -2.46535476e-09] [-7.90076267e-09 -2.46535476e-09 2.46535476e-09] [-7.90076267e-09 2.46535476e-09 -2.46535476e-09] [ 2.46535476e-09 7.90076267e-09 2.46535476e-09] [-2.46535476e-09 7.90076267e-09 -2.46535476e-09] [ 2.46535476e-09 -7.90076267e-09 -2.46535476e-09] [-2.46535476e-09 -7.90076267e-09 2.46535476e-09] [-5.03803960e-30 -2.79891089e-31 -1.02218320e-49] [-4.47825742e-30 -4.81062809e-31 -2.09918317e-31] [ 5.59782177e-31 1.62336831e-29 -3.49863861e-31] [-5.49816283e-62 -1.07758069e-29 -2.79891089e-31] [ 1.07388271e-63 -5.02147495e-48 -1.37496497e-29] [-1.04959158e-30 -5.59782177e-31 2.63097623e-29] [ 1.43084806e-62 2.79891089e-30 -2.79891089e-31] [ 5.59782177e-31 -1.18953713e-29 -2.79891089e-31] [-2.82999882e-63 -5.59782177e-31 -3.49863861e-31] [-6.71738613e-30 -2.79891089e-31 5.68528774e-32] [-1.11956435e-30 -5.59782177e-31 -7.87193687e-30] [-3.06042911e-64 1.43105647e-48 3.91847524e-30]] stress = [-3.90110897e-10 -3.90110897e-10 -3.90110897e-10 5.28811710e-28 1.81321550e-33 -2.17015831e-51] energy per atom = -8.975338264531096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0