element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 11:56:24 -216.884549 0.8577 BFGS: 1 11:56:24 -216.971059 0.7531 BFGS: 2 11:56:24 -217.057729 0.5461 BFGS: 3 11:56:24 -217.084001 0.4709 BFGS: 4 11:56:24 -217.134697 0.3810 BFGS: 5 11:56:24 -217.179988 0.4434 BFGS: 6 11:56:24 -217.230649 0.4756 BFGS: 7 11:56:24 -217.285819 0.5405 BFGS: 8 11:56:24 -217.343749 0.5769 BFGS: 9 11:56:24 -217.402524 0.5911 BFGS: 10 11:56:24 -217.461348 0.5897 BFGS: 11 11:56:24 -217.518936 0.5781 BFGS: 12 11:56:24 -217.574874 0.5584 BFGS: 13 11:56:24 -217.628519 0.5341 BFGS: 14 11:56:24 -217.679529 0.5069 BFGS: 15 11:56:25 -217.727834 0.4773 BFGS: 16 11:56:25 -217.773451 0.4459 BFGS: 17 11:56:25 -217.816499 0.4149 BFGS: 18 11:56:25 -217.856687 0.3837 BFGS: 19 11:56:25 -217.894269 0.3796 BFGS: 20 11:56:25 -217.929504 0.3894 BFGS: 21 11:56:25 -217.962503 0.3962 BFGS: 22 11:56:25 -217.993228 0.4008 BFGS: 23 11:56:25 -218.022343 0.3980 BFGS: 24 11:56:25 -218.050340 0.3903 BFGS: 25 11:56:25 -218.077951 0.3797 BFGS: 26 11:56:25 -218.106491 0.3653 BFGS: 27 11:56:25 -218.136713 0.3491 BFGS: 28 11:56:25 -218.170318 0.3609 BFGS: 29 11:56:25 -218.208493 0.3787 BFGS: 30 11:56:25 -218.251804 0.3919 BFGS: 31 11:56:25 -218.298885 0.4134 BFGS: 32 11:56:25 -218.347420 0.4039 BFGS: 33 11:56:25 -218.392358 0.4018 BFGS: 34 11:56:25 -218.429550 0.4218 BFGS: 35 11:56:25 -218.447372 0.3880 BFGS: 36 11:56:26 -218.462076 0.3551 BFGS: 37 11:56:26 -218.474466 0.3686 BFGS: 38 11:56:26 -218.493306 0.3891 BFGS: 39 11:56:26 -218.515909 0.4116 BFGS: 40 11:56:26 -218.536006 0.4296 BFGS: 41 11:56:26 -218.555274 0.4440 BFGS: 42 11:56:26 -218.573938 0.4553 BFGS: 43 11:56:26 -218.592070 0.4632 BFGS: 44 11:56:26 -218.609818 0.4663 BFGS: 45 11:56:26 -218.627142 0.4649 BFGS: 46 11:56:26 -218.644033 0.4595 BFGS: 47 11:56:26 -218.660481 0.4502 BFGS: 48 11:56:26 -218.676439 0.4382 BFGS: 49 11:56:26 -218.691899 0.4232 BFGS: 50 11:56:26 -218.706980 0.4044 BFGS: 51 11:56:26 -218.721631 0.3817 BFGS: 52 11:56:27 -218.735767 0.3547 BFGS: 53 11:56:27 -218.749258 0.3236 BFGS: 54 11:56:27 -218.762055 0.2874 BFGS: 55 11:56:27 -218.773657 0.2518 BFGS: 56 11:56:27 -218.784007 0.2029 BFGS: 57 11:56:27 -218.792281 0.1501 BFGS: 58 11:56:27 -218.798451 0.1045 BFGS: 59 11:56:27 -218.802033 0.0641 BFGS: 60 11:56:27 -218.802947 0.0495 BFGS: 61 11:56:27 -218.803856 0.0419 BFGS: 62 11:56:27 -218.803983 0.0400 BFGS: 63 11:56:27 -218.804179 0.0391 BFGS: 64 11:56:27 -218.804545 0.0410 BFGS: 65 11:56:28 -218.805352 0.0440 BFGS: 66 11:56:28 -218.806576 0.0416 BFGS: 67 11:56:28 -218.807858 0.0304 BFGS: 68 11:56:28 -218.808423 0.0200 BFGS: 69 11:56:28 -218.808520 0.0152 BFGS: 70 11:56:28 -218.808534 0.0135 BFGS: 71 11:56:28 -218.808544 0.0126 BFGS: 72 11:56:29 -218.808565 0.0130 BFGS: 73 11:56:29 -218.808603 0.0134 BFGS: 74 11:56:29 -218.808668 0.0125 BFGS: 75 11:56:29 -218.808746 0.0130 BFGS: 76 11:56:29 -218.808797 0.0081 BFGS: 77 11:56:29 -218.808812 0.0027 BFGS: 78 11:56:29 -218.808814 0.0014 BFGS: 79 11:56:29 -218.808815 0.0005 BFGS: 80 11:56:29 -218.808815 0.0001 BFGS: 81 11:56:29 -218.808815 0.0000 BFGS: 82 11:56:29 -218.808815 0.0000 BFGS: 83 11:56:29 -218.808815 0.0000 BFGS: 84 11:56:29 -218.808815 0.0000 BFGS: 85 11:56:29 -218.808815 0.0000 BFGS: 86 11:56:29 -218.808815 0.0000 BFGS: 87 11:56:29 -218.808815 0.0000 Minimization converged after 87 steps. Maximum force component: 5.7297700663955215e-09 eV/Angstrom Maximum stress component: 5.414610274470857e-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 = [[0. 0. 0. ] [1. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [1. 0.69473018 0.25 ] [0.5 0.19473018 0.25 ] [1. 0.30526982 0.75 ] [0.5 0.80526982 0.75 ] [0.23713858 0.56611473 0.17060561] [0.76286142 0.56611473 0.32939439] [0.73713858 0.06611473 0.17060561] [0.26286142 0.06611473 0.32939439] [0.76286142 0.43388527 0.82939439] [0.23713858 0.43388527 0.67060561] [0.26286142 0.93388527 0.82939439] [0.73713858 0.93388527 0.67060561] [0.12374382 0.17289531 0.68583545] [0.87625618 0.17289531 0.81416455] [0.62374382 0.67289531 0.68583545] [0.37625618 0.67289531 0.81416455] [0.87625618 0.82710469 0.31416455] [0.12374382 0.82710469 0.18583545] [0.37625618 0.32710469 0.31416455] [0.62374382 0.32710469 0.18583545]] cellpar = Cell([[8.803960743240467, -3.641456564381297e-18, 0.38805242522847], [-1.992968823431674e-18, 4.530103010250723, -9.038865479170345e-19], [-5.189349596874627, 5.015558587438778e-19, 7.220804053054138]]) forces = [[-2.04683751e-30 1.97828904e-49 2.84810501e-30] [ 2.75969387e-30 8.93405290e-31 -1.34752266e-30] [ 3.93043798e-49 -8.93405290e-31 1.78260190e-49] [ 7.86087595e-49 -1.78681058e-30 3.56520380e-49] [ 5.28639147e-28 -1.19139977e-09 2.36447712e-28] [ 5.30375422e-28 -1.19139977e-09 2.36524242e-28] [-5.28127438e-28 1.19139977e-09 -2.37159738e-28] [-5.21118373e-28 1.19139977e-09 -2.36942622e-28] [ 4.19574880e-09 -2.12053219e-09 7.45251188e-10] [-4.19574880e-09 -2.12053219e-09 -7.45251188e-10] [ 4.19574880e-09 -2.12053219e-09 7.45251188e-10] [-4.19574880e-09 -2.12053219e-09 -7.45251188e-10] [-4.19574880e-09 2.12053219e-09 -7.45251188e-10] [ 4.19574880e-09 2.12053219e-09 7.45251188e-10] [-4.19574880e-09 2.12053219e-09 -7.45251188e-10] [ 4.19574880e-09 2.12053219e-09 7.45251188e-10] [ 3.47820294e-09 5.72977007e-09 4.00710731e-09] [-3.47820294e-09 5.72977007e-09 -4.00710731e-09] [ 3.47820294e-09 5.72977007e-09 4.00710731e-09] [-3.47820294e-09 5.72977007e-09 -4.00710731e-09] [-3.47820294e-09 -5.72977007e-09 -4.00710731e-09] [ 3.47820294e-09 -5.72977007e-09 4.00710731e-09] [-3.47820294e-09 -5.72977007e-09 -4.00710731e-09] [ 3.47820294e-09 -5.72977007e-09 4.00710731e-09]] stress = [-4.56232820e-11 -5.41461027e-10 -2.65763049e-10 -2.34957340e-29 -1.40755722e-10 4.29496500e-29] energy per atom = -9.117033951078492 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.