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 16:54:27 -33.158264 1.3278 BFGS: 1 16:54:27 -33.492783 1.1449 BFGS: 2 16:54:27 -34.115156 0.6535 BFGS: 3 16:54:27 -34.365906 0.4126 BFGS: 4 16:54:27 -34.401749 0.3424 BFGS: 5 16:54:27 -34.444981 0.2833 BFGS: 6 16:54:27 -34.452644 0.2831 BFGS: 7 16:54:27 -34.462767 0.2773 BFGS: 8 16:54:27 -34.474071 0.2714 BFGS: 9 16:54:27 -34.490981 0.2628 BFGS: 10 16:54:27 -34.504803 0.2561 BFGS: 11 16:54:27 -34.517339 0.2473 BFGS: 12 16:54:27 -34.531916 0.2329 BFGS: 13 16:54:27 -34.547146 0.2203 BFGS: 14 16:54:27 -34.562316 0.2324 BFGS: 15 16:54:27 -34.576703 0.2288 BFGS: 16 16:54:27 -34.589843 0.2236 BFGS: 17 16:54:27 -34.601535 0.2104 BFGS: 18 16:54:27 -34.611824 0.1888 BFGS: 19 16:54:27 -34.620863 0.1607 BFGS: 20 16:54:27 -34.628899 0.1279 BFGS: 21 16:54:27 -34.636205 0.1237 BFGS: 22 16:54:27 -34.643038 0.1352 BFGS: 23 16:54:27 -34.649595 0.1355 BFGS: 24 16:54:27 -34.655963 0.1190 BFGS: 25 16:54:27 -34.661081 0.0773 BFGS: 26 16:54:27 -34.663549 0.0496 BFGS: 27 16:54:27 -34.664897 0.0207 BFGS: 28 16:54:27 -34.665071 0.0128 BFGS: 29 16:54:27 -34.665128 0.0101 BFGS: 30 16:54:28 -34.665181 0.0092 BFGS: 31 16:54:28 -34.665219 0.0085 BFGS: 32 16:54:28 -34.665236 0.0092 BFGS: 33 16:54:28 -34.665248 0.0096 BFGS: 34 16:54:28 -34.665264 0.0097 BFGS: 35 16:54:28 -34.665283 0.0093 BFGS: 36 16:54:28 -34.665300 0.0086 BFGS: 37 16:54:28 -34.665314 0.0082 BFGS: 38 16:54:28 -34.665331 0.0082 BFGS: 39 16:54:28 -34.665362 0.0077 BFGS: 40 16:54:28 -34.665423 0.0104 BFGS: 41 16:54:28 -34.665534 0.0160 BFGS: 42 16:54:28 -34.665688 0.0211 BFGS: 43 16:54:29 -34.665822 0.0183 BFGS: 44 16:54:29 -34.665888 0.0104 BFGS: 45 16:54:29 -34.665913 0.0087 BFGS: 46 16:54:29 -34.665926 0.0058 BFGS: 47 16:54:29 -34.665935 0.0060 BFGS: 48 16:54:29 -34.665939 0.0063 BFGS: 49 16:54:29 -34.665941 0.0064 BFGS: 50 16:54:29 -34.665943 0.0065 BFGS: 51 16:54:29 -34.665948 0.0066 BFGS: 52 16:54:29 -34.665960 0.0065 BFGS: 53 16:54:29 -34.665987 0.0062 BFGS: 54 16:54:29 -34.666047 0.0061 BFGS: 55 16:54:29 -34.666150 0.0063 BFGS: 56 16:54:30 -34.666245 0.0045 BFGS: 57 16:54:30 -34.666289 0.0015 BFGS: 58 16:54:30 -34.666296 0.0002 BFGS: 59 16:54:30 -34.666296 0.0000 BFGS: 60 16:54:30 -34.666296 0.0000 BFGS: 61 16:54:30 -34.666296 0.0000 BFGS: 62 16:54:30 -34.666296 0.0000 BFGS: 63 16:54:30 -34.666296 0.0000 BFGS: 64 16:54:30 -34.666296 0.0000 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