element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 12:25:17 -209.561726 2.030257 BFGS: 1 12:25:17 -209.978629 0.886966 BFGS: 2 12:25:17 -210.092682 0.424249 BFGS: 3 12:25:17 -210.118565 0.130042 BFGS: 4 12:25:17 -210.120361 0.095025 BFGS: 5 12:25:17 -210.121207 0.096219 BFGS: 6 12:25:18 -210.122201 0.097370 BFGS: 7 12:25:18 -210.123166 0.096962 BFGS: 8 12:25:18 -210.124005 0.092830 BFGS: 9 12:25:18 -210.124941 0.081993 BFGS: 10 12:25:18 -210.126211 0.074782 BFGS: 11 12:25:18 -210.127476 0.074728 BFGS: 12 12:25:19 -210.128078 0.035578 BFGS: 13 12:25:19 -210.128180 0.006546 BFGS: 14 12:25:19 -210.128186 0.001367 BFGS: 15 12:25:19 -210.128186 0.001075 BFGS: 16 12:25:19 -210.128186 0.001106 BFGS: 17 12:25:19 -210.128186 0.001104 BFGS: 18 12:25:20 -210.128187 0.001223 BFGS: 19 12:25:20 -210.128187 0.001281 BFGS: 20 12:25:20 -210.128188 0.000683 BFGS: 21 12:25:20 -210.128188 0.000141 BFGS: 22 12:25:20 -210.128188 0.000009 BFGS: 23 12:25:21 -210.128188 0.000001 BFGS: 24 12:25:21 -210.128188 0.000000 BFGS: 25 12:25:21 -210.128188 0.000000 Minimization converged after 25 steps. Maximum force component: 1.1710603545905809e-09 eV/Angstrom Maximum stress component: 1.646893821164491e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.06805396e-53 5.00000000e-01 3.47979213e-35] [5.00000000e-01 3.51761017e-35 5.00000000e-01] [3.77149283e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.47254102e-49] [2.63256451e-01 2.63256451e-01 0.00000000e+00] [7.36743549e-01 7.36743549e-01 2.26186489e-33] [7.36743549e-01 2.63256451e-01 5.00000000e-01] [2.63256451e-01 7.36743549e-01 5.00000000e-01] [2.42685624e-01 0.00000000e+00 2.50000000e-01] [7.57314376e-01 1.75880509e-35 2.50000000e-01] [0.00000000e+00 2.42685624e-01 7.50000000e-01] [1.21359575e-35 7.57314376e-01 7.50000000e-01] [7.57314376e-01 9.38029379e-35 7.50000000e-01] [2.42685624e-01 5.86268362e-35 7.50000000e-01] [0.00000000e+00 7.57314376e-01 2.50000000e-01] [8.71014660e-36 2.42685624e-01 2.50000000e-01] [6.97569497e-02 3.14116409e-01 7.16837179e-33] [9.30243050e-01 6.85883591e-01 0.00000000e+00] [6.85883591e-01 6.97569497e-02 5.00000000e-01] [3.14116409e-01 9.30243050e-01 5.00000000e-01] [9.30243050e-01 3.14116409e-01 5.00000000e-01] [6.97569497e-02 6.85883591e-01 5.00000000e-01] [3.14116409e-01 6.97569497e-02 3.64508226e-33] [6.85883591e-01 9.30243050e-01 0.00000000e+00]] cellpar = Cell([[8.21266364035117, 3.9354161770182005e-37, -5.548182435688892e-33], [3.202129142008859e-36, 8.212663640351172, -1.564032089663442e-18], [9.013706370757969e-33, -1.0538374321407928e-18, 5.534612045486385]]) forces = [[ 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] [-1.17106035e-09 -1.17106035e-09 2.22916177e-28] [ 1.17106035e-09 1.17106035e-09 -2.23086725e-28] [ 1.17106035e-09 -1.17106035e-09 2.23086725e-28] [-1.17106035e-09 1.17106035e-09 -2.23103780e-28] [-7.78599556e-10 -3.73096163e-47 5.25994071e-43] [ 7.78599556e-10 3.73096163e-47 -5.25994071e-43] [-3.03577066e-46 -7.78599556e-10 1.46094658e-28] [-4.04915580e-31 7.78599556e-10 -1.46640413e-28] [ 7.78599556e-10 -1.21474674e-30 5.45754884e-31] [-7.78599556e-10 -3.73096163e-47 5.25994071e-43] [ 8.09831159e-31 7.78599556e-10 -1.47731923e-28] [-3.03577066e-46 -7.78599556e-10 1.47186168e-28] [ 6.53699810e-10 8.10274881e-10 -1.53764220e-28] [-6.53699810e-10 -8.10274881e-10 1.53764220e-28] [-8.10274881e-10 6.53699810e-10 -1.24764458e-28] [ 8.10274881e-10 -6.53699810e-10 1.24764458e-28] [-6.53699810e-10 8.10274881e-10 -1.53764220e-28] [ 6.53699810e-10 -8.10274881e-10 1.53764220e-28] [ 8.10274881e-10 6.53699810e-10 -1.24491581e-28] [-8.10274881e-10 -6.53699810e-10 1.25037336e-28]] stress = [-3.36160268e-11 -3.36160268e-11 -1.64689382e-10 -3.40553545e-26 -6.70641644e-44 -1.76449232e-59] energy per atom = -8.755341151750333 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0