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 10:35:21 -216.884549 0.857667 BFGS: 1 10:35:21 -216.971059 0.753093 BFGS: 2 10:35:21 -217.057729 0.546106 BFGS: 3 10:35:21 -217.084001 0.470921 BFGS: 4 10:35:21 -217.134697 0.381020 BFGS: 5 10:35:21 -217.179988 0.443417 BFGS: 6 10:35:21 -217.230649 0.475643 BFGS: 7 10:35:22 -217.285819 0.540531 BFGS: 8 10:35:22 -217.343749 0.576858 BFGS: 9 10:35:22 -217.402524 0.591070 BFGS: 10 10:35:22 -217.461348 0.589654 BFGS: 11 10:35:22 -217.518936 0.578076 BFGS: 12 10:35:22 -217.574874 0.558400 BFGS: 13 10:35:22 -217.628519 0.534108 BFGS: 14 10:35:23 -217.679529 0.506863 BFGS: 15 10:35:23 -217.727834 0.477333 BFGS: 16 10:35:23 -217.773451 0.445928 BFGS: 17 10:35:23 -217.816499 0.414868 BFGS: 18 10:35:23 -217.856687 0.383740 BFGS: 19 10:35:23 -217.894269 0.379586 BFGS: 20 10:35:23 -217.929504 0.389368 BFGS: 21 10:35:24 -217.962503 0.396200 BFGS: 22 10:35:24 -217.993228 0.400771 BFGS: 23 10:35:24 -218.022343 0.397977 BFGS: 24 10:35:24 -218.050340 0.390276 BFGS: 25 10:35:24 -218.077951 0.379679 BFGS: 26 10:35:24 -218.106491 0.365300 BFGS: 27 10:35:25 -218.136713 0.349094 BFGS: 28 10:35:25 -218.170318 0.360860 BFGS: 29 10:35:25 -218.208493 0.378718 BFGS: 30 10:35:25 -218.251804 0.391876 BFGS: 31 10:35:25 -218.298885 0.413390 BFGS: 32 10:35:25 -218.347420 0.403917 BFGS: 33 10:35:25 -218.392358 0.401809 BFGS: 34 10:35:26 -218.429550 0.421803 BFGS: 35 10:35:26 -218.447372 0.387984 BFGS: 36 10:35:26 -218.462076 0.355120 BFGS: 37 10:35:26 -218.474466 0.368642 BFGS: 38 10:35:26 -218.493306 0.389068 BFGS: 39 10:35:26 -218.515909 0.411638 BFGS: 40 10:35:26 -218.536006 0.429562 BFGS: 41 10:35:27 -218.555274 0.444047 BFGS: 42 10:35:27 -218.573938 0.455304 BFGS: 43 10:35:27 -218.592070 0.463240 BFGS: 44 10:35:27 -218.609818 0.466279 BFGS: 45 10:35:27 -218.627142 0.464906 BFGS: 46 10:35:27 -218.644033 0.459485 BFGS: 47 10:35:28 -218.660481 0.450205 BFGS: 48 10:35:28 -218.676439 0.438179 BFGS: 49 10:35:28 -218.691899 0.423238 BFGS: 50 10:35:28 -218.706980 0.404435 BFGS: 51 10:35:28 -218.721631 0.381733 BFGS: 52 10:35:28 -218.735767 0.354747 BFGS: 53 10:35:29 -218.749258 0.323576 BFGS: 54 10:35:29 -218.762055 0.287450 BFGS: 55 10:35:29 -218.773657 0.251770 BFGS: 56 10:35:29 -218.784007 0.202942 BFGS: 57 10:35:29 -218.792281 0.150050 BFGS: 58 10:35:29 -218.798451 0.104481 BFGS: 59 10:35:30 -218.802033 0.064080 BFGS: 60 10:35:30 -218.802947 0.049486 BFGS: 61 10:35:30 -218.803856 0.041871 BFGS: 62 10:35:30 -218.803983 0.040008 BFGS: 63 10:35:30 -218.804179 0.039065 BFGS: 64 10:35:30 -218.804545 0.040962 BFGS: 65 10:35:30 -218.805352 0.043955 BFGS: 66 10:35:31 -218.806576 0.041606 BFGS: 67 10:35:31 -218.807858 0.030353 BFGS: 68 10:35:31 -218.808423 0.020040 BFGS: 69 10:35:31 -218.808520 0.015180 BFGS: 70 10:35:31 -218.808534 0.013504 BFGS: 71 10:35:31 -218.808544 0.012628 BFGS: 72 10:35:31 -218.808565 0.013001 BFGS: 73 10:35:32 -218.808603 0.013364 BFGS: 74 10:35:32 -218.808668 0.012515 BFGS: 75 10:35:32 -218.808746 0.013033 BFGS: 76 10:35:32 -218.808797 0.008064 BFGS: 77 10:35:32 -218.808812 0.002733 BFGS: 78 10:35:32 -218.808814 0.001387 BFGS: 79 10:35:32 -218.808815 0.000543 BFGS: 80 10:35:32 -218.808815 0.000088 BFGS: 81 10:35:33 -218.808815 0.000017 BFGS: 82 10:35:33 -218.808815 0.000002 BFGS: 83 10:35:33 -218.808815 0.000001 BFGS: 84 10:35:33 -218.808815 0.000000 BFGS: 85 10:35:33 -218.808815 0.000000 BFGS: 86 10:35:33 -218.808815 0.000000 BFGS: 87 10:35:33 -218.808815 0.000000 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.