element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 16:12:12 -33.158264 1.327786 BFGS: 1 16:12:13 -33.492783 1.144874 BFGS: 2 16:12:13 -34.115156 0.653503 BFGS: 3 16:12:13 -34.365906 0.412572 BFGS: 4 16:12:13 -34.401749 0.342367 BFGS: 5 16:12:13 -34.444981 0.283278 BFGS: 6 16:12:13 -34.452644 0.283141 BFGS: 7 16:12:14 -34.462767 0.277326 BFGS: 8 16:12:14 -34.474071 0.271395 BFGS: 9 16:12:14 -34.490981 0.262834 BFGS: 10 16:12:15 -34.504803 0.256078 BFGS: 11 16:12:15 -34.517339 0.247293 BFGS: 12 16:12:15 -34.531916 0.232899 BFGS: 13 16:12:15 -34.547146 0.220349 BFGS: 14 16:12:16 -34.562316 0.232401 BFGS: 15 16:12:16 -34.576703 0.228798 BFGS: 16 16:12:16 -34.589843 0.223648 BFGS: 17 16:12:17 -34.601535 0.210405 BFGS: 18 16:12:17 -34.611824 0.188754 BFGS: 19 16:12:17 -34.620863 0.160697 BFGS: 20 16:12:17 -34.628899 0.127858 BFGS: 21 16:12:17 -34.636205 0.123735 BFGS: 22 16:12:18 -34.643038 0.135169 BFGS: 23 16:12:18 -34.649595 0.135524 BFGS: 24 16:12:18 -34.655963 0.119004 BFGS: 25 16:12:18 -34.661081 0.077282 BFGS: 26 16:12:18 -34.663549 0.049581 BFGS: 27 16:12:18 -34.664897 0.020687 BFGS: 28 16:12:18 -34.665071 0.012820 BFGS: 29 16:12:18 -34.665128 0.010083 BFGS: 30 16:12:18 -34.665181 0.009181 BFGS: 31 16:12:18 -34.665219 0.008503 BFGS: 32 16:12:19 -34.665236 0.009215 BFGS: 33 16:12:19 -34.665248 0.009610 BFGS: 34 16:12:19 -34.665264 0.009715 BFGS: 35 16:12:19 -34.665283 0.009347 BFGS: 36 16:12:19 -34.665300 0.008622 BFGS: 37 16:12:19 -34.665314 0.008248 BFGS: 38 16:12:19 -34.665331 0.008236 BFGS: 39 16:12:20 -34.665362 0.007721 BFGS: 40 16:12:20 -34.665423 0.010438 BFGS: 41 16:12:20 -34.665534 0.016041 BFGS: 42 16:12:20 -34.665688 0.021085 BFGS: 43 16:12:20 -34.665822 0.018326 BFGS: 44 16:12:20 -34.665888 0.010371 BFGS: 45 16:12:20 -34.665913 0.008739 BFGS: 46 16:12:20 -34.665926 0.005808 BFGS: 47 16:12:20 -34.665935 0.005955 BFGS: 48 16:12:20 -34.665939 0.006252 BFGS: 49 16:12:20 -34.665941 0.006420 BFGS: 50 16:12:20 -34.665943 0.006519 BFGS: 51 16:12:20 -34.665948 0.006581 BFGS: 52 16:12:20 -34.665960 0.006535 BFGS: 53 16:12:20 -34.665987 0.006196 BFGS: 54 16:12:21 -34.666047 0.006122 BFGS: 55 16:12:21 -34.666150 0.006339 BFGS: 56 16:12:21 -34.666245 0.004507 BFGS: 57 16:12:21 -34.666289 0.001456 BFGS: 58 16:12:21 -34.666296 0.000188 BFGS: 59 16:12:21 -34.666296 0.000049 BFGS: 60 16:12:21 -34.666296 0.000014 BFGS: 61 16:12:22 -34.666296 0.000004 BFGS: 62 16:12:22 -34.666296 0.000000 BFGS: 63 16:12:22 -34.666296 0.000000 BFGS: 64 16:12:22 -34.666296 0.000000 Minimization converged after 64 steps. Maximum force component: 4.11235639790307e-09 eV/Angstrom Maximum stress component: 1.1599760343194646e-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 = [[1.49522655e-32 2.50000000e-01 8.99031482e-01] [5.00000000e-01 7.50000000e-01 3.99031482e-01] [4.07112115e-17 7.50000000e-01 6.00968518e-01] [5.00000000e-01 2.50000000e-01 1.00968518e-01] [2.50000000e-01 3.79145583e-01 8.39188382e-17] [2.50000000e-01 6.20854417e-01 5.00000000e-01] [7.50000000e-01 8.79145583e-01 5.00000000e-01] [7.50000000e-01 1.20854417e-01 6.22056643e-17] [3.67967579e-01 7.60225266e-01 1.21110498e-01] [1.32032421e-01 2.39774734e-01 6.21110498e-01] [6.32032421e-01 2.60225266e-01 3.78889502e-01] [8.67967579e-01 7.39774734e-01 8.78889502e-01] [8.67967579e-01 2.60225266e-01 6.21110498e-01] [6.32032421e-01 7.39774734e-01 1.21110498e-01] [1.32032421e-01 7.60225266e-01 8.78889502e-01] [3.67967579e-01 2.39774734e-01 3.78889502e-01] [6.91963621e-01 0.00000000e+00 2.50000000e-01] [8.08036379e-01 0.00000000e+00 7.50000000e-01] [3.08036379e-01 5.00000000e-01 2.50000000e-01] [1.91963621e-01 5.00000000e-01 7.50000000e-01] [4.33235134e-01 0.00000000e+00 2.50000000e-01] [6.67648659e-02 0.00000000e+00 7.50000000e-01] [5.66764866e-01 5.00000000e-01 2.50000000e-01] [9.33235134e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[15.962075321042242, 5.608838512806026e-32, 5.561029252575979e-15], [0.0, 4.418336931371616, -8.863782767009469e-18], [0.0, -9.567407118932279e-18, 4.709817166076088]]) forces = [[ 0.00000000e+00 -8.35373996e-27 4.11235640e-09] [ 1.18048661e-30 -8.35373996e-27 4.11235640e-09] [ 2.36097322e-30 8.35373996e-27 -4.11235640e-09] [ 1.18048661e-30 8.35373996e-27 -4.11235640e-09] [ 0.00000000e+00 -9.06505111e-10 1.81857212e-27] [ 3.93495537e-31 9.06505111e-10 -1.81857212e-27] [ 0.00000000e+00 -9.06505111e-10 1.81857212e-27] [ 3.93495537e-31 9.06505111e-10 -1.81857212e-27] [-1.31895318e-09 3.25713286e-09 -3.87441506e-09] [ 1.31895318e-09 -3.25713286e-09 -3.87441506e-09] [ 1.31895318e-09 3.25713286e-09 3.87441506e-09] [-1.31895318e-09 -3.25713286e-09 3.87441506e-09] [-1.31895318e-09 3.25713286e-09 -3.87441506e-09] [ 1.31895318e-09 -3.25713286e-09 -3.87441506e-09] [ 1.31895318e-09 3.25713286e-09 3.87441506e-09] [-1.31895318e-09 -3.25713286e-09 3.87441506e-09] [-6.76240440e-10 -2.37620945e-42 -2.35595485e-25] [ 6.76240440e-10 2.37620945e-42 2.35595485e-25] [ 6.76240440e-10 2.37620945e-42 2.35595485e-25] [-6.76240440e-10 -2.37620945e-42 -2.35595485e-25] [-9.29857117e-10 -3.26738115e-42 -3.23953028e-25] [ 9.29857117e-10 3.26738115e-42 3.23953028e-25] [ 9.29857117e-10 3.26738115e-42 3.23953028e-25] [-9.29857117e-10 -3.26738115e-42 -3.23953028e-25]] stress = [-8.66943093e-11 -1.99411095e-11 -1.15997603e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.444429005305949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0