element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 17:02:19 -191.318465 1.770903 BFGS: 1 17:02:19 -191.666343 0.946463 BFGS: 2 17:02:19 -191.764383 0.555654 BFGS: 3 17:02:19 -191.773696 0.564061 BFGS: 4 17:02:19 -191.815632 0.584346 BFGS: 5 17:02:19 -191.845888 0.589411 BFGS: 6 17:02:19 -191.871106 0.583490 BFGS: 7 17:02:19 -191.893981 0.570103 BFGS: 8 17:02:19 -191.915696 0.551233 BFGS: 9 17:02:19 -191.936767 0.528604 BFGS: 10 17:02:19 -191.957551 0.506631 BFGS: 11 17:02:19 -191.978163 0.485947 BFGS: 12 17:02:19 -191.998474 0.464364 BFGS: 13 17:02:20 -192.018506 0.443211 BFGS: 14 17:02:20 -192.038170 0.422923 BFGS: 15 17:02:20 -192.057392 0.403039 BFGS: 16 17:02:20 -192.076024 0.382759 BFGS: 17 17:02:20 -192.094027 0.363478 BFGS: 18 17:02:20 -192.111334 0.346090 BFGS: 19 17:02:20 -192.127827 0.330192 BFGS: 20 17:02:20 -192.143458 0.315607 BFGS: 21 17:02:20 -192.158243 0.302293 BFGS: 22 17:02:20 -192.172126 0.290146 BFGS: 23 17:02:20 -192.185168 0.278928 BFGS: 24 17:02:20 -192.197357 0.277499 BFGS: 25 17:02:20 -192.208751 0.280470 BFGS: 26 17:02:20 -192.219395 0.281796 BFGS: 27 17:02:20 -192.229317 0.280585 BFGS: 28 17:02:20 -192.238522 0.277810 BFGS: 29 17:02:20 -192.247053 0.273714 BFGS: 30 17:02:20 -192.254962 0.268754 BFGS: 31 17:02:20 -192.262298 0.263371 BFGS: 32 17:02:20 -192.269075 0.257569 BFGS: 33 17:02:20 -192.275335 0.250893 BFGS: 34 17:02:20 -192.281119 0.243074 BFGS: 35 17:02:20 -192.286456 0.234282 BFGS: 36 17:02:20 -192.291376 0.224650 BFGS: 37 17:02:20 -192.295911 0.213920 BFGS: 38 17:02:20 -192.300076 0.202533 BFGS: 39 17:02:20 -192.303852 0.190894 BFGS: 40 17:02:20 -192.307287 0.191019 BFGS: 41 17:02:20 -192.310390 0.189977 BFGS: 42 17:02:20 -192.313121 0.187744 BFGS: 43 17:02:20 -192.315529 0.184025 BFGS: 44 17:02:20 -192.317753 0.178222 BFGS: 45 17:02:20 -192.319994 0.169583 BFGS: 46 17:02:20 -192.322439 0.157801 BFGS: 47 17:02:21 -192.325448 0.141627 BFGS: 48 17:02:21 -192.329670 0.118461 BFGS: 49 17:02:21 -192.336668 0.082159 BFGS: 50 17:02:21 -192.343424 0.072979 BFGS: 51 17:02:21 -192.349200 0.074655 BFGS: 52 17:02:21 -192.352184 0.068345 BFGS: 53 17:02:21 -192.354102 0.057065 BFGS: 54 17:02:21 -192.355283 0.040195 BFGS: 55 17:02:21 -192.355808 0.029148 BFGS: 56 17:02:21 -192.355911 0.028116 BFGS: 57 17:02:21 -192.356116 0.031893 BFGS: 58 17:02:21 -192.356254 0.037520 BFGS: 59 17:02:21 -192.356396 0.041085 BFGS: 60 17:02:21 -192.356555 0.041826 BFGS: 61 17:02:21 -192.356860 0.040217 BFGS: 62 17:02:21 -192.357321 0.035070 BFGS: 63 17:02:21 -192.357901 0.025072 BFGS: 64 17:02:21 -192.358300 0.023793 BFGS: 65 17:02:21 -192.358447 0.016382 BFGS: 66 17:02:21 -192.358496 0.007752 BFGS: 67 17:02:21 -192.358513 0.002395 BFGS: 68 17:02:21 -192.358517 0.001397 BFGS: 69 17:02:21 -192.358518 0.000589 BFGS: 70 17:02:21 -192.358518 0.000244 BFGS: 71 17:02:21 -192.358518 0.000093 BFGS: 72 17:02:21 -192.358518 0.000019 BFGS: 73 17:02:22 -192.358518 0.000005 BFGS: 74 17:02:22 -192.358518 0.000002 BFGS: 75 17:02:22 -192.358518 0.000001 BFGS: 76 17:02:22 -192.358518 0.000000 BFGS: 77 17:02:22 -192.358518 0.000000 Minimization converged after 77 steps. Maximum force component: 9.681373563941165e-09 eV/Angstrom Maximum stress component: 3.574403591085996e-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 = [[2.50000000e-01 2.50000000e-01 1.58161686e-34] [7.50000000e-01 7.50000000e-01 7.15953539e-35] [7.50000000e-01 2.50000000e-01 3.63742710e-34] [2.50000000e-01 7.50000000e-01 5.90869467e-35] [7.20452316e-01 1.01091907e-36 0.00000000e+00] [2.79547684e-01 0.00000000e+00 1.31200782e-36] [7.79547684e-01 5.00000000e-01 0.00000000e+00] [2.20452316e-01 5.00000000e-01 0.00000000e+00] [8.47947090e-01 2.11600463e-37 5.00000000e-01] [1.52052910e-01 0.00000000e+00 5.00000000e-01] [6.52052910e-01 5.00000000e-01 5.00000000e-01] [3.47947090e-01 5.00000000e-01 5.00000000e-01] [1.19606550e-36 1.30696592e-01 0.00000000e+00] [0.00000000e+00 8.69303408e-01 0.00000000e+00] [5.00000000e-01 3.69303408e-01 0.00000000e+00] [5.00000000e-01 6.30696592e-01 2.31662931e-36] [8.27046656e-01 8.85647995e-01 8.62912430e-01] [1.72953344e-01 1.14352005e-01 8.62912430e-01] [1.72953344e-01 8.85647995e-01 1.37087570e-01] [8.27046656e-01 1.14352005e-01 1.37087570e-01] [6.72953344e-01 6.14352005e-01 1.37087570e-01] [3.27046656e-01 3.85647995e-01 1.37087570e-01] [3.27046656e-01 6.14352005e-01 8.62912430e-01] [6.72953344e-01 3.85647995e-01 8.62912430e-01]] cellpar = Cell([8.731766838774067, 10.051810864607233, 4.22090263587619]) forces = [[ 0.00000000e+00 9.91185077e-31 0.00000000e+00] [-1.93729204e-30 2.47796269e-31 0.00000000e+00] [-1.55386966e-30 -1.73457389e-30 2.08106567e-31] [ 1.72203737e-30 1.98237015e-30 2.08106567e-31] [ 4.46131444e-09 0.00000000e+00 0.00000000e+00] [-4.46131444e-09 0.00000000e+00 -5.69041395e-32] [-4.46131444e-09 0.00000000e+00 1.04053284e-31] [ 4.46131444e-09 0.00000000e+00 0.00000000e+00] [ 6.20748963e-09 -1.23898135e-31 -1.04053284e-31] [-6.20748963e-09 0.00000000e+00 0.00000000e+00] [-6.20748963e-09 0.00000000e+00 0.00000000e+00] [ 6.20748963e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 9.68137356e-09 0.00000000e+00] [ 0.00000000e+00 -9.68137356e-09 0.00000000e+00] [ 0.00000000e+00 -9.68137356e-09 0.00000000e+00] [ 0.00000000e+00 9.68137356e-09 0.00000000e+00] [-4.95911659e-10 6.02813414e-10 -3.44900713e-09] [ 4.95911659e-10 -6.02813414e-10 -3.44900713e-09] [ 4.95911659e-10 6.02813414e-10 3.44900713e-09] [-4.95911659e-10 -6.02813414e-10 3.44900713e-09] [ 4.95911659e-10 -6.02813414e-10 3.44900713e-09] [-4.95911659e-10 6.02813414e-10 3.44900713e-09] [-4.95911659e-10 -6.02813414e-10 -3.44900713e-09] [ 4.95911659e-10 6.02813414e-10 -3.44900713e-09]] stress = [3.57440359e-10 4.71536243e-11 1.75185991e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.014938247320286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0