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 11:57:08 -191.318465 1.770903 BFGS: 1 11:57:08 -191.666343 0.946463 BFGS: 2 11:57:08 -191.764383 0.555654 BFGS: 3 11:57:08 -191.773696 0.564061 BFGS: 4 11:57:09 -191.815632 0.584346 BFGS: 5 11:57:09 -191.845888 0.589411 BFGS: 6 11:57:09 -191.871106 0.583490 BFGS: 7 11:57:09 -191.893981 0.570103 BFGS: 8 11:57:09 -191.915696 0.551233 BFGS: 9 11:57:09 -191.936767 0.528604 BFGS: 10 11:57:09 -191.957551 0.506631 BFGS: 11 11:57:09 -191.978163 0.485947 BFGS: 12 11:57:10 -191.998474 0.464364 BFGS: 13 11:57:10 -192.018506 0.443211 BFGS: 14 11:57:10 -192.038170 0.422923 BFGS: 15 11:57:10 -192.057392 0.403039 BFGS: 16 11:57:10 -192.076024 0.382759 BFGS: 17 11:57:10 -192.094027 0.363478 BFGS: 18 11:57:10 -192.111334 0.346090 BFGS: 19 11:57:10 -192.127827 0.330192 BFGS: 20 11:57:11 -192.143458 0.315607 BFGS: 21 11:57:11 -192.158243 0.302293 BFGS: 22 11:57:11 -192.172126 0.290146 BFGS: 23 11:57:11 -192.185168 0.278928 BFGS: 24 11:57:11 -192.197357 0.277499 BFGS: 25 11:57:11 -192.208751 0.280470 BFGS: 26 11:57:11 -192.219395 0.281796 BFGS: 27 11:57:11 -192.229317 0.280585 BFGS: 28 11:57:11 -192.238522 0.277810 BFGS: 29 11:57:12 -192.247053 0.273714 BFGS: 30 11:57:12 -192.254962 0.268754 BFGS: 31 11:57:12 -192.262298 0.263371 BFGS: 32 11:57:12 -192.269075 0.257569 BFGS: 33 11:57:12 -192.275335 0.250893 BFGS: 34 11:57:12 -192.281119 0.243074 BFGS: 35 11:57:12 -192.286456 0.234282 BFGS: 36 11:57:12 -192.291376 0.224650 BFGS: 37 11:57:12 -192.295911 0.213920 BFGS: 38 11:57:12 -192.300076 0.202533 BFGS: 39 11:57:13 -192.303852 0.190894 BFGS: 40 11:57:13 -192.307287 0.191019 BFGS: 41 11:57:13 -192.310390 0.189977 BFGS: 42 11:57:13 -192.313121 0.187744 BFGS: 43 11:57:13 -192.315529 0.184025 BFGS: 44 11:57:13 -192.317753 0.178222 BFGS: 45 11:57:13 -192.319994 0.169583 BFGS: 46 11:57:13 -192.322439 0.157801 BFGS: 47 11:57:14 -192.325448 0.141627 BFGS: 48 11:57:14 -192.329670 0.118461 BFGS: 49 11:57:14 -192.336668 0.082159 BFGS: 50 11:57:14 -192.343424 0.072979 BFGS: 51 11:57:14 -192.349200 0.074655 BFGS: 52 11:57:14 -192.352184 0.068345 BFGS: 53 11:57:14 -192.354102 0.057065 BFGS: 54 11:57:14 -192.355283 0.040195 BFGS: 55 11:57:15 -192.355808 0.029148 BFGS: 56 11:57:15 -192.355911 0.028116 BFGS: 57 11:57:15 -192.356116 0.031893 BFGS: 58 11:57:15 -192.356254 0.037520 BFGS: 59 11:57:15 -192.356396 0.041085 BFGS: 60 11:57:15 -192.356555 0.041826 BFGS: 61 11:57:15 -192.356860 0.040217 BFGS: 62 11:57:15 -192.357321 0.035070 BFGS: 63 11:57:16 -192.357901 0.025072 BFGS: 64 11:57:16 -192.358300 0.023793 BFGS: 65 11:57:16 -192.358447 0.016382 BFGS: 66 11:57:16 -192.358496 0.007752 BFGS: 67 11:57:16 -192.358513 0.002395 BFGS: 68 11:57:16 -192.358517 0.001397 BFGS: 69 11:57:16 -192.358518 0.000589 BFGS: 70 11:57:16 -192.358518 0.000244 BFGS: 71 11:57:17 -192.358518 0.000093 BFGS: 72 11:57:17 -192.358518 0.000019 BFGS: 73 11:57:17 -192.358518 0.000005 BFGS: 74 11:57:17 -192.358518 0.000002 BFGS: 75 11:57:17 -192.358518 0.000001 BFGS: 76 11:57:17 -192.358518 0.000000 BFGS: 77 11:57:17 -192.358518 0.000000 Minimization converged after 77 steps. Maximum force component: 9.681391435062417e-09 eV/Angstrom Maximum stress component: 3.574399573073433e-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 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.20452316e-01 1.96895304e-37 0.00000000e+00] [2.79547684e-01 3.96729343e-38 0.00000000e+00] [7.79547684e-01 5.00000000e-01 0.00000000e+00] [2.20452316e-01 5.00000000e-01 1.98864856e-35] [8.47947090e-01 1.03124446e-36 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] [0.00000000e+00 1.30696592e-01 1.08548911e-36] [9.45170837e-37 8.69303408e-01 0.00000000e+00] [5.00000000e-01 3.69303408e-01 0.00000000e+00] [5.00000000e-01 6.30696592e-01 1.03774864e-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([8.731766838774064, 10.051810864607228, 4.220902635876188]) forces = [[ 0.00000000e+00 1.38765911e-29 -8.32426269e-31] [ 0.00000000e+00 7.92948062e-30 0.00000000e+00] [ 0.00000000e+00 8.92066569e-30 1.48275929e-30] [ 0.00000000e+00 7.92948062e-30 -1.66485254e-30] [ 4.46136665e-09 0.00000000e+00 4.16213134e-31] [-4.46136665e-09 -1.23898135e-31 8.32426269e-31] [-4.46136665e-09 0.00000000e+00 -8.32426269e-31] [ 4.46136665e-09 0.00000000e+00 -8.32426269e-31] [ 6.20749202e-09 0.00000000e+00 8.32426269e-31] [-6.20749202e-09 0.00000000e+00 4.16213134e-31] [-6.20749202e-09 0.00000000e+00 -4.16213134e-31] [ 6.20749202e-09 0.00000000e+00 -4.16213134e-31] [ 0.00000000e+00 9.68139144e-09 0.00000000e+00] [ 0.00000000e+00 -9.68139144e-09 0.00000000e+00] [ 0.00000000e+00 -9.68139144e-09 0.00000000e+00] [ 0.00000000e+00 9.68139144e-09 0.00000000e+00] [-4.95968631e-10 6.02839606e-10 -3.44900242e-09] [ 4.95968631e-10 -6.02839606e-10 -3.44900242e-09] [ 4.95968631e-10 6.02839606e-10 3.44900242e-09] [-4.95968631e-10 -6.02839606e-10 3.44900242e-09] [ 4.95968631e-10 -6.02839606e-10 3.44900242e-09] [-4.95968631e-10 6.02839606e-10 3.44900242e-09] [-4.95968631e-10 -6.02839606e-10 -3.44900242e-09] [ 4.95968631e-10 6.02839606e-10 -3.44900242e-09]] stress = [3.57439957e-10 4.71535143e-11 1.75186243e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.014938247320284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0