element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 16:25:21 -270.348021 6.377822 BFGS: 1 16:25:21 -268.738763 57.485628 BFGS: 2 16:25:22 -277.335581 3.680871 BFGS: 3 16:25:22 -282.457443 16.010416 BFGS: 4 16:25:23 -286.842949 7.850719 BFGS: 5 16:25:23 -289.289958 4.158787 BFGS: 6 16:25:24 -290.768108 7.117649 BFGS: 7 16:25:24 -290.983070 5.911099 BFGS: 8 16:25:24 -291.638507 1.786832 BFGS: 9 16:25:25 -291.720667 2.018139 BFGS: 10 16:25:25 -291.804094 0.887356 BFGS: 11 16:25:26 -291.828864 0.422217 BFGS: 12 16:25:26 -291.857280 0.719950 BFGS: 13 16:25:27 -291.888745 1.401097 BFGS: 14 16:25:27 -291.919034 1.779202 BFGS: 15 16:25:27 -291.949152 1.927478 BFGS: 16 16:25:28 -291.979071 1.902611 BFGS: 17 16:25:28 -292.008514 1.748964 BFGS: 18 16:25:29 -292.037143 1.508122 BFGS: 19 16:25:29 -292.064758 1.219084 BFGS: 20 16:25:29 -292.091378 0.915134 BFGS: 21 16:25:30 -292.117196 0.620473 BFGS: 22 16:25:30 -292.142469 0.440051 BFGS: 23 16:25:30 -292.167432 0.382254 BFGS: 24 16:25:31 -292.192259 0.327065 BFGS: 25 16:25:31 -292.217059 0.370415 BFGS: 26 16:25:31 -292.241789 0.534689 BFGS: 27 16:25:32 -292.266641 0.678649 BFGS: 28 16:25:32 -292.291487 0.801907 BFGS: 29 16:25:32 -292.316286 0.904989 BFGS: 30 16:25:33 -292.340965 0.988942 BFGS: 31 16:25:33 -292.365439 1.054678 BFGS: 32 16:25:34 -292.389606 1.103108 BFGS: 33 16:25:34 -292.413358 1.134992 BFGS: 34 16:25:34 -292.436577 1.151007 BFGS: 35 16:25:34 -292.459140 1.151703 BFGS: 36 16:25:35 -292.480919 1.137520 BFGS: 37 16:25:35 -292.501784 1.108762 BFGS: 38 16:25:35 -292.521603 1.065592 BFGS: 39 16:25:36 -292.540244 1.007985 BFGS: 40 16:25:36 -292.557573 0.935687 BFGS: 41 16:25:36 -292.573459 0.848120 BFGS: 42 16:25:36 -292.587773 0.744229 BFGS: 43 16:25:37 -292.600392 0.622192 BFGS: 44 16:25:37 -292.611207 0.478808 BFGS: 45 16:25:37 -292.620047 0.307999 BFGS: 46 16:25:37 -292.627155 0.233789 BFGS: 47 16:25:37 -292.632774 0.203130 BFGS: 48 16:25:38 -292.637298 0.383218 BFGS: 49 16:25:38 -292.648442 0.785425 BFGS: 50 16:25:38 -292.663057 1.194363 BFGS: 51 16:25:38 -292.681095 1.562026 BFGS: 52 16:25:38 -292.697981 1.784912 BFGS: 53 16:25:38 -292.714584 1.903477 BFGS: 54 16:25:39 -292.731590 1.938471 BFGS: 55 16:25:39 -292.748897 1.885597 BFGS: 56 16:25:39 -292.765700 1.712215 BFGS: 57 16:25:39 -292.780540 1.324119 BFGS: 58 16:25:39 -292.790625 0.529086 BFGS: 59 16:25:39 -292.795160 0.237985 BFGS: 60 16:25:39 -292.798353 0.115915 BFGS: 61 16:25:40 -292.798980 0.020675 BFGS: 62 16:25:40 -292.799112 0.039805 BFGS: 63 16:25:40 -292.799191 0.027048 BFGS: 64 16:25:40 -292.799248 0.016714 BFGS: 65 16:25:40 -292.799271 0.004126 BFGS: 66 16:25:40 -292.799271 0.001199 BFGS: 67 16:25:40 -292.799270 0.000410 BFGS: 68 16:25:40 -292.799270 0.000112 BFGS: 69 16:25:40 -292.799271 0.000089 BFGS: 70 16:25:40 -292.799272 0.000023 BFGS: 71 16:25:41 -292.799272 0.000004 BFGS: 72 16:25:41 -292.799272 0.000001 BFGS: 73 16:25:41 -292.799272 0.000000 BFGS: 74 16:25:41 -292.799272 0.000000 BFGS: 75 16:25:41 -292.799272 0.000000 BFGS: 76 16:25:41 -292.799272 0.000000 Minimization converged after 76 steps. Maximum force component: 1.4562100904946044e-09 eV/Angstrom Maximum stress component: 5.019077950649759e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.34505826e-01 0.00000000e+00 0.00000000e+00] [7.65494174e-01 0.00000000e+00 8.51951570e-33] [0.00000000e+00 2.34505826e-01 0.00000000e+00] [0.00000000e+00 7.65494174e-01 4.33163064e-33] [2.65494174e-01 5.00000000e-01 5.00000000e-01] [7.34505826e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.65494174e-01 5.00000000e-01] [5.00000000e-01 7.34505826e-01 5.00000000e-01] [8.56382779e-01 5.96327366e-01 9.26918937e-01] [1.43617221e-01 4.03672634e-01 9.26918937e-01] [4.03672634e-01 8.56382779e-01 9.26918937e-01] [5.96327366e-01 1.43617221e-01 9.26918937e-01] [1.43617221e-01 5.96327366e-01 7.30810629e-02] [8.56382779e-01 4.03672634e-01 7.30810629e-02] [5.96327366e-01 8.56382779e-01 7.30810629e-02] [4.03672634e-01 1.43617221e-01 7.30810629e-02] [6.43617221e-01 9.03672634e-01 5.73081063e-01] [3.56382779e-01 9.63273658e-02 5.73081063e-01] [9.63273658e-02 6.43617221e-01 5.73081063e-01] [9.03672634e-01 3.56382779e-01 5.73081063e-01] [3.56382779e-01 9.03672634e-01 4.26918937e-01] [6.43617221e-01 9.63273658e-02 4.26918937e-01] [9.03672634e-01 6.43617221e-01 4.26918937e-01] [9.63273658e-02 3.56382779e-01 4.26918937e-01] [7.98469973e-01 6.17045319e-01 6.43759024e-01] [2.01530027e-01 3.82954681e-01 6.43759024e-01] [3.82954681e-01 7.98469973e-01 6.43759024e-01] [6.17045319e-01 2.01530027e-01 6.43759024e-01] [2.01530027e-01 6.17045319e-01 3.56240976e-01] [7.98469973e-01 3.82954681e-01 3.56240976e-01] [6.17045319e-01 7.98469973e-01 3.56240976e-01] [3.82954681e-01 2.01530027e-01 3.56240976e-01] [7.01530027e-01 8.82954681e-01 8.56240976e-01] [2.98469973e-01 1.17045319e-01 8.56240976e-01] [1.17045319e-01 7.01530027e-01 8.56240976e-01] [8.82954681e-01 2.98469973e-01 8.56240976e-01] [2.98469973e-01 8.82954681e-01 1.43759024e-01] [7.01530027e-01 1.17045319e-01 1.43759024e-01] [8.82954681e-01 7.01530027e-01 1.43759024e-01] [1.17045319e-01 2.98469973e-01 1.43759024e-01]] cellpar = Cell([[10.923154350292833, 2.634598504930725e-35, 2.3485636829679434e-37], [9.062496935982905e-36, 10.923154350292867, 5.350089088263315e-19], [2.7459768951393444e-36, 2.9944823577423047e-19, 5.368787422119887]]) forces = [[-5.51478363e-28 -3.92928334e-27 -2.03290872e-28] [ 8.27217545e-28 -1.10295673e-27 -2.71054496e-28] [-1.65443509e-27 2.41271784e-28 -8.13163489e-28] [-3.30887018e-27 5.51478363e-28 -1.08421799e-27] [-2.75739182e-28 4.41182691e-27 1.62632698e-27] [-5.51478363e-28 -3.30887018e-27 -1.35527248e-27] [-2.48165264e-27 -6.20413159e-28 -3.03874281e-47] [-4.41182691e-27 -5.51478363e-28 2.71054496e-28] [-6.36887784e-12 -1.72336989e-29 -5.29403313e-31] [ 6.36887784e-12 1.51251236e-47 -4.23522651e-30] [ 2.15421236e-29 -6.36887784e-12 -4.54716995e-30] [ 2.15421236e-29 6.36887784e-12 -3.92328306e-30] [ 6.36887784e-12 1.72336989e-29 9.81031083e-49] [-6.36887784e-12 -1.52432351e-47 2.11761325e-30] [-2.15421236e-29 6.36887784e-12 2.42955670e-30] [-8.61684943e-30 -6.36887784e-12 1.80566981e-30] [-7.86120480e-11 5.51007613e-10 1.44111330e-10] [ 7.86120480e-11 -5.51007613e-10 1.44111330e-10] [-5.51007613e-10 -7.86120480e-11 1.44111330e-10] [ 5.51007613e-10 7.86120480e-11 1.44111330e-10] [ 7.86120480e-11 5.51007613e-10 -1.44111330e-10] [-7.86120480e-11 -5.51007613e-10 -1.44111330e-10] [ 5.51007613e-10 -7.86120480e-11 -1.44111330e-10] [-5.51007613e-10 7.86120480e-11 -1.44111330e-10] [ 7.86120480e-11 -5.51007613e-10 -1.44111330e-10] [-7.86120480e-11 5.51007613e-10 -1.44111330e-10] [ 5.51007613e-10 7.86120480e-11 -1.44111330e-10] [-5.51007613e-10 -7.86120480e-11 -1.44111330e-10] [-7.86120480e-11 -5.51007613e-10 1.44111330e-10] [ 7.86120480e-11 5.51007613e-10 1.44111330e-10] [-5.51007613e-10 7.86120480e-11 1.44111330e-10] [ 5.51007613e-10 -7.86120480e-11 1.44111330e-10] [-1.45621009e-09 -1.33046586e-09 -1.15808191e-09] [ 1.45621009e-09 1.33046586e-09 -1.15808191e-09] [ 1.33046586e-09 -1.45621009e-09 -1.15808191e-09] [-1.33046586e-09 1.45621009e-09 -1.15808191e-09] [ 1.45621009e-09 -1.33046586e-09 1.15808191e-09] [-1.45621009e-09 1.33046586e-09 1.15808191e-09] [-1.33046586e-09 -1.45621009e-09 1.15808191e-09] [ 1.33046586e-09 1.45621009e-09 1.15808191e-09] [ 1.45621009e-09 1.33046586e-09 1.15808191e-09] [-1.45621009e-09 -1.33046586e-09 1.15808191e-09] [-1.33046586e-09 1.45621009e-09 1.15808191e-09] [ 1.33046586e-09 -1.45621009e-09 1.15808191e-09] [-1.45621009e-09 1.33046586e-09 -1.15808191e-09] [ 1.45621009e-09 -1.33046586e-09 -1.15808191e-09] [ 1.33046586e-09 1.45621009e-09 -1.15808191e-09] [-1.33046586e-09 -1.45621009e-09 -1.15808191e-09]] stress = [ 4.74248539e-11 4.74248539e-11 -5.01907795e-11 9.51170646e-28 -3.04579773e-47 5.40367028e-63] energy per atom = -6.003978216590851 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0