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 17:20:54 -320.769372 0.366629 BFGS: 1 17:20:54 -320.812645 0.330753 BFGS: 2 17:20:54 -320.881332 0.216476 BFGS: 3 17:20:55 -320.893932 0.209466 BFGS: 4 17:20:55 -321.005876 0.280552 BFGS: 5 17:20:55 -321.119667 0.371182 BFGS: 6 17:20:56 -321.236690 0.445902 BFGS: 7 17:20:56 -321.355553 0.501769 BFGS: 8 17:20:56 -321.473131 0.537801 BFGS: 9 17:20:56 -321.585396 0.555037 BFGS: 10 17:20:57 -321.688031 0.555418 BFGS: 11 17:20:57 -321.777552 0.542133 BFGS: 12 17:20:57 -321.852503 0.519461 BFGS: 13 17:20:57 -321.914430 0.537956 BFGS: 14 17:20:58 -321.967976 0.592787 BFGS: 15 17:20:58 -322.018545 0.632052 BFGS: 16 17:20:58 -322.071971 0.658137 BFGS: 17 17:20:58 -322.130645 0.672063 BFGS: 18 17:20:59 -322.194817 0.677027 BFGS: 19 17:20:59 -322.263630 0.675219 BFGS: 20 17:20:59 -322.335246 0.666387 BFGS: 21 17:20:59 -322.408369 0.651371 BFGS: 22 17:21:00 -322.481613 0.630947 BFGS: 23 17:21:00 -322.553579 0.605751 BFGS: 24 17:21:01 -322.622950 0.577135 BFGS: 25 17:21:01 -322.688785 0.545910 BFGS: 26 17:21:01 -322.749934 0.512159 BFGS: 27 17:21:01 -322.805757 0.476362 BFGS: 28 17:21:01 -322.855817 0.438912 BFGS: 29 17:21:01 -322.899852 0.400123 BFGS: 30 17:21:01 -322.937743 0.360247 BFGS: 31 17:21:01 -322.969488 0.319380 BFGS: 32 17:21:01 -322.995180 0.277993 BFGS: 33 17:21:01 -323.015136 0.241550 BFGS: 34 17:21:02 -323.029745 0.251745 BFGS: 35 17:21:02 -323.039735 0.262285 BFGS: 36 17:21:02 -323.046170 0.271264 BFGS: 37 17:21:02 -323.051044 0.275094 BFGS: 38 17:21:02 -323.057049 0.268390 BFGS: 39 17:21:02 -323.067724 0.245228 BFGS: 40 17:21:02 -323.082436 0.199837 BFGS: 41 17:21:02 -323.104396 0.085114 BFGS: 42 17:21:03 -323.111051 0.021295 BFGS: 43 17:21:03 -323.112095 0.005133 BFGS: 44 17:21:03 -323.112176 0.000808 BFGS: 45 17:21:03 -323.112177 0.000373 BFGS: 46 17:21:04 -323.112177 0.000223 BFGS: 47 17:21:04 -323.112178 0.000041 BFGS: 48 17:21:04 -323.112178 0.000004 BFGS: 49 17:21:04 -323.112178 0.000000 BFGS: 50 17:21:04 -323.112178 0.000000 Minimization converged after 50 steps. Maximum force component: 7.900764414357981e-09 eV/Angstrom Maximum stress component: 3.901104353169119e-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 2.96626359e-16] [7.50000000e-01 5.00000000e-01 2.96626359e-16] [5.12002445e-34 2.50000000e-01 5.00000000e-01] [2.57656303e-34 7.50000000e-01 5.00000000e-01] [5.00000000e-01 2.03555628e-33 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.96626359e-16] [5.00000000e-01 7.50000000e-01 2.96626359e-16] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 1.08563002e-33 5.00000000e-01] [5.11559621e-34 5.00000000e-01 2.50000000e-01] [7.69520028e-34 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.515298559550587, -3.795880059135672e-32, 3.863596279093847e-32], [-3.3467098601509576e-32, 8.515298559550587, 7.786203928138533e-18], [-1.4610721386182084e-32, 7.786203928138548e-18, 8.515298559550587]]) forces = [[ 2.46535856e-09 2.46535856e-09 7.90076441e-09] [-2.46535856e-09 -2.46535856e-09 7.90076441e-09] [-2.46535856e-09 2.46535856e-09 -7.90076441e-09] [ 2.46535856e-09 -2.46535856e-09 -7.90076441e-09] [ 7.90076441e-09 2.46535856e-09 2.46535856e-09] [ 7.90076441e-09 -2.46535856e-09 -2.46535856e-09] [-7.90076441e-09 -2.46535856e-09 2.46535856e-09] [-7.90076441e-09 2.46535856e-09 -2.46535856e-09] [ 2.46535856e-09 7.90076441e-09 2.46535856e-09] [-2.46535856e-09 7.90076441e-09 -2.46535856e-09] [ 2.46535856e-09 -7.90076441e-09 -2.46535856e-09] [-2.46535856e-09 -7.90076441e-09 2.46535856e-09] [ 2.46535856e-09 2.46535856e-09 7.90076441e-09] [-2.46535856e-09 -2.46535856e-09 7.90076441e-09] [-2.46535856e-09 2.46535856e-09 -7.90076441e-09] [ 2.46535856e-09 -2.46535856e-09 -7.90076441e-09] [ 7.90076441e-09 2.46535856e-09 2.46535856e-09] [ 7.90076441e-09 -2.46535856e-09 -2.46535856e-09] [-7.90076441e-09 -2.46535856e-09 2.46535856e-09] [-7.90076441e-09 2.46535856e-09 -2.46535856e-09] [ 2.46535856e-09 7.90076441e-09 2.46535856e-09] [-2.46535856e-09 7.90076441e-09 -2.46535856e-09] [ 2.46535856e-09 -7.90076441e-09 -2.46535856e-09] [-2.46535856e-09 -7.90076441e-09 2.46535856e-09] [ 2.23912871e-30 -5.59782177e-31 -3.49863861e-32] [ 4.47825742e-30 5.59782177e-31 5.11852657e-49] [-2.57974653e-63 8.39673266e-31 -4.19836633e-31] [ 5.03943237e-63 -1.67934653e-30 9.09646038e-31] [ 1.65083458e-64 -8.79746754e-50 -9.62125618e-32] [ 1.11956435e-30 -2.55926328e-49 -2.79891089e-31] [-4.80242787e-64 2.55926328e-49 2.79891089e-31] [ 2.79891089e-31 -4.47825742e-30 -1.39945544e-31] [-5.59782177e-31 2.79891089e-31 6.99727722e-32] [-1.11956435e-30 -2.79891089e-31 2.17571589e-31] [ 5.59782177e-31 -1.39945544e-31 -3.41117264e-30] [-4.46173642e-63 2.79891089e-31 1.95923762e-30]] stress = [-3.90110435e-10 -3.90110435e-10 -3.90110435e-10 -1.36249966e-27 -3.62643101e-33 -1.93910993e-49] energy per atom = -8.975338264531105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0