element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 15:05:22 -321.279630 5.8002 BFGS: 1 15:05:22 -322.582270 2.2507 BFGS: 2 15:05:22 -322.843546 0.8129 BFGS: 3 15:05:22 -322.885165 0.7455 BFGS: 4 15:05:22 -322.978993 0.6848 BFGS: 5 15:05:22 -323.030460 0.7151 BFGS: 6 15:05:22 -323.082314 0.7029 BFGS: 7 15:05:22 -323.125286 0.6660 BFGS: 8 15:05:22 -323.199923 0.6224 BFGS: 9 15:05:22 -323.252243 0.5818 BFGS: 10 15:05:22 -323.300395 0.5058 BFGS: 11 15:05:22 -323.338200 0.4036 BFGS: 12 15:05:22 -323.368295 0.2818 BFGS: 13 15:05:22 -323.387401 0.1800 BFGS: 14 15:05:23 -323.396491 0.1519 BFGS: 15 15:05:23 -323.398918 0.1166 BFGS: 16 15:05:23 -323.401926 0.0710 BFGS: 17 15:05:23 -323.402335 0.0777 BFGS: 18 15:05:23 -323.401039 0.0842 BFGS: 19 15:05:23 -323.401936 0.0892 BFGS: 20 15:05:23 -323.403692 0.0855 BFGS: 21 15:05:23 -323.404566 0.0844 BFGS: 22 15:05:23 -323.406432 0.0493 BFGS: 23 15:05:23 -323.406985 0.0154 BFGS: 24 15:05:23 -323.407059 0.0022 BFGS: 25 15:05:23 -323.407041 0.0002 BFGS: 26 15:05:23 -323.407046 0.0001 BFGS: 27 15:05:23 -323.407036 0.0000 BFGS: 28 15:05:23 -323.407031 0.0000 BFGS: 29 15:05:23 -323.407033 0.0000 BFGS: 30 15:05:23 -323.407028 0.0000 BFGS: 31 15:05:23 -323.407035 0.0000 BFGS: 32 15:05:23 -323.407033 0.0000 BFGS: 33 15:05:23 -323.407036 0.0000 BFGS: 34 15:05:23 -323.407034 0.0000 BFGS: 35 15:05:23 -323.407036 0.0000 BFGS: 36 15:05:23 -323.407035 0.0000 BFGS: 37 15:05:23 -323.407035 0.0000 BFGS: 38 15:05:23 -323.407035 0.0000 BFGS: 39 15:05:23 -323.407035 0.0000 Minimization converged after 39 steps. Maximum force component: 7.071407657271358e-09 eV/Angstrom Maximum stress component: 2.980137792520559e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.07734970e-34 0.00000000e+00] [5.18537289e-17 5.00000000e-01 1.87820349e-53] [5.00000000e-01 5.00000000e-01 3.75640697e-53] [5.00000000e-01 2.07888692e-34 5.00000000e-01] [5.18537289e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66132439e-01 8.33867561e-01 2.04143756e-36] [1.66132439e-01 3.32264878e-01 4.94882356e-36] [6.67735122e-01 8.33867561e-01 0.00000000e+00] [8.33867561e-01 1.66132439e-01 2.18709522e-37] [8.33867561e-01 6.67735122e-01 0.00000000e+00] [3.32264878e-01 1.66132439e-01 0.00000000e+00] [3.47340099e-01 8.36138014e-33 1.54770386e-01] [5.18537289e-17 3.47340099e-01 1.54770386e-01] [6.52659901e-01 6.52659901e-01 1.54770386e-01] [5.18537289e-17 6.52659901e-01 8.45229614e-01] [6.52659901e-01 0.00000000e+00 8.45229614e-01] [3.47340099e-01 3.47340099e-01 8.45229614e-01]] cellpar = Cell([[8.564267594029396, 7.327078515620137e-18, -1.0800202980747746e-36], [-4.282133797014698, 7.416873301237288, -1.0969221273714346e-36], [-5.5178714307487226e-36, -2.28027198669529e-36, 4.447010017705027]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.12401867e-09 3.53570383e-09 -8.05728508e-48] [-8.49610215e-26 -7.07140766e-09 -7.35696094e-24] [ 6.12401867e-09 3.53570383e-09 -1.22616016e-23] [ 6.12401867e-09 -3.53570383e-09 8.05728508e-48] [ 8.49610215e-26 7.07140766e-09 7.35696094e-24] [-6.12401867e-09 -3.53570383e-09 2.45232031e-24] [-6.12951094e-09 2.61758758e-22 2.03488141e-09] [ 3.06475547e-09 -5.30831219e-09 2.03488141e-09] [ 3.06475547e-09 5.30831219e-09 2.03488141e-09] [-3.06475547e-09 5.30831219e-09 -2.03488141e-09] [ 6.12951094e-09 -2.61758758e-22 -2.03488141e-09] [-3.06475547e-09 -5.30831219e-09 -2.03488141e-09]] stress = [-2.98013779e-10 -2.98013779e-10 7.86398147e-11 -4.01265075e-25 -2.31670499e-25 -1.38630763e-25] energy per atom = -17.967057519512853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0