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 17:31:02 -321.279630 5.800202 BFGS: 1 17:31:03 -322.582270 2.250737 BFGS: 2 17:31:03 -322.843546 0.812892 BFGS: 3 17:31:03 -322.885165 0.745521 BFGS: 4 17:31:03 -322.978993 0.684795 BFGS: 5 17:31:03 -323.030460 0.715072 BFGS: 6 17:31:03 -323.082314 0.702944 BFGS: 7 17:31:03 -323.125286 0.665995 BFGS: 8 17:31:03 -323.199923 0.622414 BFGS: 9 17:31:03 -323.252243 0.581821 BFGS: 10 17:31:04 -323.300395 0.505832 BFGS: 11 17:31:04 -323.338200 0.403578 BFGS: 12 17:31:04 -323.368295 0.281791 BFGS: 13 17:31:04 -323.387401 0.180035 BFGS: 14 17:31:04 -323.396491 0.151887 BFGS: 15 17:31:04 -323.398918 0.116557 BFGS: 16 17:31:04 -323.401926 0.070954 BFGS: 17 17:31:05 -323.402335 0.077706 BFGS: 18 17:31:05 -323.401039 0.084223 BFGS: 19 17:31:05 -323.401936 0.089227 BFGS: 20 17:31:05 -323.403692 0.085539 BFGS: 21 17:31:06 -323.404566 0.084421 BFGS: 22 17:31:06 -323.406432 0.049287 BFGS: 23 17:31:06 -323.406985 0.015351 BFGS: 24 17:31:06 -323.407059 0.002221 BFGS: 25 17:31:07 -323.407041 0.000204 BFGS: 26 17:31:07 -323.407046 0.000098 BFGS: 27 17:31:07 -323.407036 0.000035 BFGS: 28 17:31:07 -323.407031 0.000005 BFGS: 29 17:31:07 -323.407033 0.000001 BFGS: 30 17:31:07 -323.407028 0.000001 BFGS: 31 17:31:07 -323.407035 0.000001 BFGS: 32 17:31:07 -323.407033 0.000000 BFGS: 33 17:31:07 -323.407036 0.000001 BFGS: 34 17:31:07 -323.407034 0.000000 BFGS: 35 17:31:07 -323.407036 0.000000 BFGS: 36 17:31:07 -323.407035 0.000000 BFGS: 37 17:31:07 -323.407035 0.000000 BFGS: 38 17:31:07 -323.407035 0.000000 BFGS: 39 17:31:07 -323.407035 0.000000 Minimization converged after 39 steps. Maximum force component: 7.071153777501656e-09 eV/Angstrom Maximum stress component: 2.979975095766111e-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 1.50256279e-52] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.08419353e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66132439e-01 8.33867561e-01 1.33844496e-37] [1.66132439e-01 3.32264878e-01 0.00000000e+00] [6.67735122e-01 8.33867561e-01 1.35514706e-35] [8.33867561e-01 1.66132439e-01 0.00000000e+00] [8.33867561e-01 6.67735122e-01 3.42848613e-36] [3.32264878e-01 1.66132439e-01 0.00000000e+00] [3.47340099e-01 0.00000000e+00 1.54770386e-01] [7.77805933e-17 3.47340099e-01 1.54770386e-01] [6.52659901e-01 6.52659901e-01 1.54770386e-01] [0.00000000e+00 6.52659901e-01 8.45229614e-01] [6.52659901e-01 6.44094100e-33 8.45229614e-01] [3.47340099e-01 3.47340099e-01 8.45229614e-01]] cellpar = Cell([[8.564267594029458, 1.0882566079643917e-17, -4.527016873534881e-36], [-4.282133797014729, 7.416873301237341, -2.066079487774142e-36], [-1.575372769616418e-37, -1.0151964045277774e-35, 4.447010017704955]]) 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] [-6.12379881e-09 3.53557689e-09 1.17311339e-45] [ 7.52610102e-23 -7.07115378e-09 -2.45232031e-24] [ 6.12379881e-09 3.53557689e-09 1.22616016e-23] [ 6.12379881e-09 -3.53557689e-09 -9.80928125e-24] [ 2.26659913e-22 7.07115378e-09 -7.35696094e-24] [-6.12379881e-09 -3.53557689e-09 -1.22616016e-23] [-6.12926855e-09 3.92638215e-22 2.03470543e-09] [ 3.06463427e-09 -5.30810227e-09 2.03470543e-09] [ 3.06463427e-09 5.30810227e-09 2.03470543e-09] [-3.06463427e-09 5.30810227e-09 -2.03470543e-09] [ 6.12926855e-09 -3.92638215e-22 -2.03470543e-09] [-3.06463427e-09 -5.30810227e-09 -2.03470543e-09]] stress = [-2.97997510e-10 -2.97997510e-10 7.86228843e-11 2.67510050e-25 2.31670499e-25 -4.45750473e-24] energy per atom = -17.967057519512903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0