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 14:22:05 -33.158264 1.327786 BFGS: 1 14:22:05 -33.492783 1.144874 BFGS: 2 14:22:05 -34.115156 0.653503 BFGS: 3 14:22:05 -34.365906 0.412572 BFGS: 4 14:22:05 -34.401749 0.342367 BFGS: 5 14:22:05 -34.444981 0.283278 BFGS: 6 14:22:05 -34.452644 0.283141 BFGS: 7 14:22:05 -34.462767 0.277326 BFGS: 8 14:22:05 -34.474071 0.271395 BFGS: 9 14:22:05 -34.490981 0.262834 BFGS: 10 14:22:05 -34.504803 0.256078 BFGS: 11 14:22:05 -34.517339 0.247293 BFGS: 12 14:22:05 -34.531916 0.232899 BFGS: 13 14:22:05 -34.547146 0.220349 BFGS: 14 14:22:05 -34.562316 0.232401 BFGS: 15 14:22:05 -34.576703 0.228798 BFGS: 16 14:22:05 -34.589843 0.223648 BFGS: 17 14:22:05 -34.601535 0.210405 BFGS: 18 14:22:05 -34.611824 0.188754 BFGS: 19 14:22:05 -34.620863 0.160697 BFGS: 20 14:22:05 -34.628899 0.127858 BFGS: 21 14:22:05 -34.636205 0.123735 BFGS: 22 14:22:05 -34.643038 0.135169 BFGS: 23 14:22:05 -34.649595 0.135524 BFGS: 24 14:22:05 -34.655963 0.119004 BFGS: 25 14:22:05 -34.661081 0.077282 BFGS: 26 14:22:05 -34.663549 0.049581 BFGS: 27 14:22:05 -34.664897 0.020687 BFGS: 28 14:22:05 -34.665071 0.012820 BFGS: 29 14:22:05 -34.665128 0.010083 BFGS: 30 14:22:05 -34.665181 0.009181 BFGS: 31 14:22:05 -34.665219 0.008503 BFGS: 32 14:22:05 -34.665236 0.009215 BFGS: 33 14:22:05 -34.665248 0.009610 BFGS: 34 14:22:05 -34.665264 0.009715 BFGS: 35 14:22:05 -34.665283 0.009347 BFGS: 36 14:22:05 -34.665300 0.008622 BFGS: 37 14:22:05 -34.665314 0.008248 BFGS: 38 14:22:05 -34.665331 0.008236 BFGS: 39 14:22:05 -34.665362 0.007721 BFGS: 40 14:22:05 -34.665423 0.010438 BFGS: 41 14:22:05 -34.665534 0.016041 BFGS: 42 14:22:05 -34.665688 0.021085 BFGS: 43 14:22:05 -34.665822 0.018326 BFGS: 44 14:22:05 -34.665888 0.010371 BFGS: 45 14:22:05 -34.665913 0.008739 BFGS: 46 14:22:05 -34.665926 0.005808 BFGS: 47 14:22:05 -34.665935 0.005955 BFGS: 48 14:22:06 -34.665939 0.006252 BFGS: 49 14:22:06 -34.665941 0.006420 BFGS: 50 14:22:06 -34.665943 0.006519 BFGS: 51 14:22:06 -34.665948 0.006581 BFGS: 52 14:22:06 -34.665960 0.006535 BFGS: 53 14:22:06 -34.665987 0.006196 BFGS: 54 14:22:06 -34.666047 0.006122 BFGS: 55 14:22:06 -34.666150 0.006339 BFGS: 56 14:22:06 -34.666245 0.004507 BFGS: 57 14:22:06 -34.666289 0.001456 BFGS: 58 14:22:06 -34.666296 0.000188 BFGS: 59 14:22:06 -34.666296 0.000049 BFGS: 60 14:22:06 -34.666296 0.000014 BFGS: 61 14:22:06 -34.666296 0.000004 BFGS: 62 14:22:06 -34.666296 0.000000 BFGS: 63 14:22:06 -34.666296 0.000000 BFGS: 64 14:22:06 -34.666296 0.000000 Minimization converged after 64 steps. Maximum force component: 4.112360291381491e-09 eV/Angstrom Maximum stress component: 1.1599769401089043e-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 = [[6.36613818e-34 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 2.73469689e-16] [2.50000000e-01 6.20854417e-01 5.00000000e-01] [7.50000000e-01 8.79145583e-01 5.00000000e-01] [7.50000000e-01 1.20854417e-01 2.51756515e-16] [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([[15.962075321042246, 6.446721376919344e-32, 5.561029252575974e-15], [0.0, 4.418336931371616, -2.285364759253096e-18], [0.0, -2.471103687811326e-18, 4.7098171660760855]]) forces = [[ 0.00000000e+00 -2.15763549e-27 4.11236029e-09] [ 3.58406610e-31 -2.15752657e-27 4.11236029e-09] [ 0.00000000e+00 2.15774441e-27 -4.11236029e-09] [ 3.93495537e-31 2.15730873e-27 -4.11236029e-09] [ 0.00000000e+00 -9.06503537e-10 4.68739715e-28] [ 0.00000000e+00 9.06503537e-10 -4.68884847e-28] [ 0.00000000e+00 -9.06503537e-10 4.68768741e-28] [ 0.00000000e+00 9.06503537e-10 -4.68826794e-28] [-1.31896069e-09 3.25713300e-09 -3.87441671e-09] [ 1.31896069e-09 -3.25713300e-09 -3.87441671e-09] [ 1.31896069e-09 3.25713300e-09 3.87441671e-09] [-1.31896069e-09 -3.25713300e-09 3.87441671e-09] [-1.31896069e-09 3.25713300e-09 -3.87441671e-09] [ 1.31896069e-09 -3.25713300e-09 -3.87441671e-09] [ 1.31896069e-09 3.25713300e-09 3.87441671e-09] [-1.31896069e-09 -3.25713300e-09 3.87441671e-09] [-6.76235897e-10 -2.73116391e-42 -2.35593902e-25] [ 6.76235897e-10 2.73116391e-42 2.35593902e-25] [ 6.76235897e-10 2.73116391e-42 2.35593902e-25] [-6.76235897e-10 -2.73116391e-42 -2.35593902e-25] [-9.29840541e-10 -3.75541574e-42 -3.23947253e-25] [ 9.29840541e-10 3.75541574e-42 3.23947253e-25] [ 9.29840541e-10 3.75541574e-42 3.23947253e-25] [-9.29840541e-10 -3.75541574e-42 -3.23947253e-25]] stress = [-8.66943269e-11 -1.99411242e-11 -1.15997694e-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