element(s): ['Ce', 'Si'] AFLOW prototype label: AB5_oI12_71_a_bm Parameter names: ['a', 'b/a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0115', '0.62756384', '1.5413957', '0.80220067', '0.32832974'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.80220067 0. 0.32832974]] spacegroup = 71 cell = [[6.0115, 0, 0], [0, 3.7726, 0], [0, 0, 9.2661]] ========================================= Step Time Energy fmax BFGS: 0 10:58:40 -38.392460 1.4094 BFGS: 1 10:58:40 -38.481934 1.2437 BFGS: 2 10:58:40 -38.601527 0.9345 BFGS: 3 10:58:40 -38.639308 0.7427 BFGS: 4 10:58:40 -38.664560 0.6528 BFGS: 5 10:58:40 -38.700425 0.5746 BFGS: 6 10:58:40 -38.738594 0.5164 BFGS: 7 10:58:40 -38.778032 0.4705 BFGS: 8 10:58:40 -38.817793 0.4654 BFGS: 9 10:58:40 -38.857189 0.4534 BFGS: 10 10:58:40 -38.895856 0.4378 BFGS: 11 10:58:40 -38.933756 0.4680 BFGS: 12 10:58:40 -38.971122 0.5445 BFGS: 13 10:58:40 -39.008363 0.6242 BFGS: 14 10:58:40 -39.045799 0.7048 BFGS: 15 10:58:40 -39.082595 0.7777 BFGS: 16 10:58:40 -39.174978 1.0158 BFGS: 17 10:58:40 -39.298742 1.2024 BFGS: 18 10:58:40 -39.425410 1.2974 BFGS: 19 10:58:41 -39.555546 1.3950 BFGS: 20 10:58:41 -39.674083 1.3302 BFGS: 21 10:58:41 -39.779216 1.2762 BFGS: 22 10:58:41 -39.853814 1.2285 BFGS: 23 10:58:41 -39.920985 1.2999 BFGS: 24 10:58:41 -39.974687 1.2473 BFGS: 25 10:58:41 -40.026100 1.1820 BFGS: 26 10:58:41 -40.074247 1.1087 BFGS: 27 10:58:41 -40.119117 1.0294 BFGS: 28 10:58:41 -40.161318 0.9451 BFGS: 29 10:58:41 -40.201844 0.8556 BFGS: 30 10:58:41 -40.241983 0.7607 BFGS: 31 10:58:41 -40.283302 0.6595 BFGS: 32 10:58:41 -40.321923 0.6791 BFGS: 33 10:58:41 -40.359470 0.7104 BFGS: 34 10:58:41 -40.396847 0.7334 BFGS: 35 10:58:41 -40.434433 0.7488 BFGS: 36 10:58:41 -40.472273 0.7576 BFGS: 37 10:58:41 -40.510221 0.7606 BFGS: 38 10:58:41 -40.548037 0.7587 BFGS: 39 10:58:41 -40.585446 0.7526 BFGS: 40 10:58:41 -40.622176 0.7431 BFGS: 41 10:58:41 -40.657978 0.7308 BFGS: 42 10:58:41 -40.698276 0.9992 BFGS: 43 10:58:41 -40.755917 0.9819 BFGS: 44 10:58:41 -40.806794 0.9805 BFGS: 45 10:58:41 -40.855488 0.9879 BFGS: 46 10:58:41 -40.903316 0.9968 BFGS: 47 10:58:41 -40.950915 1.0157 BFGS: 48 10:58:41 -40.999131 1.0441 BFGS: 49 10:58:41 -41.047599 1.0815 BFGS: 50 10:58:41 -41.097379 1.1280 BFGS: 51 10:58:41 -41.149454 1.1842 BFGS: 52 10:58:41 -41.204845 1.2506 BFGS: 53 10:58:41 -41.264644 1.3279 BFGS: 54 10:58:41 -41.328235 1.4137 BFGS: 55 10:58:41 -41.394782 1.5047 BFGS: 56 10:58:41 -41.464692 1.5986 BFGS: 57 10:58:41 -41.538252 1.6931 BFGS: 58 10:58:41 -41.615598 1.7851 BFGS: 59 10:58:41 -41.696711 1.8716 BFGS: 60 10:58:41 -41.781414 1.9492 BFGS: 61 10:58:41 -41.869388 2.0141 BFGS: 62 10:58:41 -41.960195 2.0628 BFGS: 63 10:58:41 -42.053343 2.0919 BFGS: 64 10:58:41 -42.148411 2.0982 BFGS: 65 10:58:41 -42.227745 2.0587 BFGS: 66 10:58:41 -42.312692 2.0434 BFGS: 67 10:58:41 -42.395619 2.0112 BFGS: 68 10:58:41 -42.471864 1.9741 BFGS: 69 10:58:41 -42.543416 1.9322 BFGS: 70 10:58:41 -42.610864 1.8865 BFGS: 71 10:58:41 -42.674735 1.8376 BFGS: 72 10:58:41 -42.735351 1.7859 BFGS: 73 10:58:41 -42.792942 1.7314 BFGS: 74 10:58:41 -42.847659 1.6745 BFGS: 75 10:58:41 -42.899600 1.6151 BFGS: 76 10:58:41 -42.948827 1.5533 BFGS: 77 10:58:41 -42.995373 1.4891 BFGS: 78 10:58:41 -43.039248 1.4226 BFGS: 79 10:58:42 -43.080445 1.3537 BFGS: 80 10:58:42 -43.118947 1.2825 BFGS: 81 10:58:42 -43.154725 1.2089 BFGS: 82 10:58:42 -43.187742 1.1329 BFGS: 83 10:58:42 -43.217952 1.0546 BFGS: 84 10:58:42 -43.245309 0.9738 BFGS: 85 10:58:42 -43.269757 0.8905 BFGS: 86 10:58:42 -43.291238 0.8046 BFGS: 87 10:58:42 -43.309693 0.7162 BFGS: 88 10:58:42 -43.325058 0.6249 BFGS: 89 10:58:42 -43.337271 0.5305 BFGS: 90 10:58:42 -43.346274 0.4327 BFGS: 91 10:58:42 -43.352035 0.3368 BFGS: 92 10:58:42 -43.354648 0.2982 BFGS: 93 10:58:42 -43.355397 0.2896 BFGS: 94 10:58:42 -43.362980 0.2055 BFGS: 95 10:58:42 -43.371891 0.1208 BFGS: 96 10:58:42 -43.380967 0.0776 BFGS: 97 10:58:42 -43.385432 0.1088 BFGS: 98 10:58:42 -43.388257 0.0381 BFGS: 99 10:58:42 -43.388837 0.0382 BFGS: 100 10:58:42 -43.388971 0.0207 BFGS: 101 10:58:42 -43.389006 0.0167 BFGS: 102 10:58:42 -43.389065 0.0117 BFGS: 103 10:58:42 -43.389108 0.0161 BFGS: 104 10:58:42 -43.389149 0.0140 BFGS: 105 10:58:42 -43.389168 0.0069 BFGS: 106 10:58:42 -43.389173 0.0024 BFGS: 107 10:58:42 -43.389174 0.0006 BFGS: 108 10:58:43 -43.389174 0.0001 BFGS: 109 10:58:43 -43.389174 0.0000 BFGS: 110 10:58:43 -43.389174 0.0000 BFGS: 111 10:58:43 -43.389174 0.0000 BFGS: 112 10:58:43 -43.389174 0.0000 BFGS: 113 10:58:43 -43.389174 0.0000 Minimization converged after 113 steps. Maximum force component: 3.376545778097528e-10 eV/Angstrom Maximum stress component: 5.0882037993870315e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.81658781 0. 0.31279717] [0.18341219 0. 0.31279717] [0.18341219 1. 0.68720283] [0.81658781 1. 0.68720283] [0.31658781 0.5 0.81279717] [0.68341219 0.5 0.81279717] [0.68341219 0.5 0.18720283] [0.31658781 0.5 0.18720283]] cellpar = Cell([[6.406891024862998, 5.420549784214277e-36, -1.4638240495670417e-51], [-1.1889836271591447e-36, 3.0279163462762853, 1.0204149842894383e-15], [-1.0366144364149423e-67, 3.247036615251302e-15, 11.890898530800603]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.43698624e-11 6.45059546e-26 3.37654578e-10] [-7.43698624e-11 7.26343768e-26 3.37654578e-10] [-7.43698624e-11 -6.45047603e-26 -3.37654578e-10] [ 7.43698624e-11 -7.26355711e-26 -3.37654578e-10] [ 7.43698624e-11 6.45047603e-26 3.37654578e-10] [-7.43698624e-11 7.26355711e-26 3.37654578e-10] [-7.43698624e-11 -6.45047603e-26 -3.37654578e-10] [ 7.43698624e-11 -7.26355711e-26 -3.37654578e-10]] stress = [-5.08820380e-12 -3.08031907e-12 1.89324995e-14 8.27963973e-28 4.71820986e-64 -1.72784484e-48] energy per atom = -3.5568187349554012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0