element(s): ['Ce', 'Si'] AFLOW prototype label: A5B3_tI32_140_cl_ah Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9274', '1.771842', '0.38714745', '0.17929425', '0.14560079'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17929425 0.67929425 0.14560079] [0. 0. 0.25 ] [0.38714745 0.88714745 0. ]] spacegroup = 140 cell = [[7.9274, 0, 0], [0, 7.9274, 0], [0, 0, 14.0461]] ========================================= Step Time Energy fmax BFGS: 0 16:37:48 -99.966994 3.080660 BFGS: 1 16:37:49 -100.787718 2.797297 BFGS: 2 16:37:49 -101.574866 2.414420 BFGS: 3 16:37:50 -102.231166 1.964824 BFGS: 4 16:37:50 -102.760619 1.457945 BFGS: 5 16:37:51 -103.159875 0.917006 BFGS: 6 16:37:51 -103.428173 0.435482 BFGS: 7 16:37:51 -103.577162 0.480804 BFGS: 8 16:37:51 -103.632708 0.626911 BFGS: 9 16:37:52 -103.698465 0.701465 BFGS: 10 16:37:52 -103.745976 0.652705 BFGS: 11 16:37:52 -103.774177 0.531125 BFGS: 12 16:37:52 -103.790517 0.415198 BFGS: 13 16:37:52 -103.808273 0.298550 BFGS: 14 16:37:52 -103.827826 0.202213 BFGS: 15 16:37:52 -103.839445 0.182884 BFGS: 16 16:37:53 -103.845222 0.198929 BFGS: 17 16:37:53 -103.851879 0.212026 BFGS: 18 16:37:54 -103.858841 0.199964 BFGS: 19 16:37:54 -103.864857 0.161722 BFGS: 20 16:37:54 -103.870078 0.219280 BFGS: 21 16:37:55 -103.877847 0.281822 BFGS: 22 16:37:55 -103.886814 0.320656 BFGS: 23 16:37:56 -103.896970 0.345380 BFGS: 24 16:37:56 -103.907987 0.361657 BFGS: 25 16:37:57 -103.919609 0.372369 BFGS: 26 16:37:57 -103.931661 0.379098 BFGS: 27 16:37:57 -103.944013 0.382799 BFGS: 28 16:37:57 -103.956566 0.384103 BFGS: 29 16:37:57 -103.969237 0.383462 BFGS: 30 16:37:57 -103.981955 0.381215 BFGS: 31 16:37:57 -103.994660 0.377628 BFGS: 32 16:37:57 -104.007300 0.372916 BFGS: 33 16:37:57 -104.019826 0.367253 BFGS: 34 16:37:57 -104.032201 0.360783 BFGS: 35 16:37:58 -104.044389 0.353623 BFGS: 36 16:37:58 -104.056360 0.345869 BFGS: 37 16:37:58 -104.068089 0.337601 BFGS: 38 16:37:58 -104.079555 0.328883 BFGS: 39 16:37:58 -104.090739 0.319769 BFGS: 40 16:37:58 -104.101623 0.310304 BFGS: 41 16:37:59 -104.112195 0.300522 BFGS: 42 16:37:59 -104.122441 0.290455 BFGS: 43 16:37:59 -104.132351 0.280125 BFGS: 44 16:37:59 -104.141913 0.269555 BFGS: 45 16:37:59 -104.151120 0.258761 BFGS: 46 16:37:59 -104.159961 0.247757 BFGS: 47 16:37:59 -104.168430 0.236556 BFGS: 48 16:37:59 -104.176518 0.225168 BFGS: 49 16:37:59 -104.184219 0.213602 BFGS: 50 16:37:59 -104.191525 0.201868 BFGS: 51 16:37:59 -104.198430 0.189972 BFGS: 52 16:37:59 -104.204926 0.177922 BFGS: 53 16:37:59 -104.211009 0.165723 BFGS: 54 16:38:00 -104.216670 0.153383 BFGS: 55 16:38:00 -104.221905 0.140908 BFGS: 56 16:38:00 -104.226707 0.128303 BFGS: 57 16:38:00 -104.231070 0.115575 BFGS: 58 16:38:00 -104.234989 0.102732 BFGS: 59 16:38:00 -104.238457 0.089779 BFGS: 60 16:38:00 -104.241469 0.076726 BFGS: 61 16:38:01 -104.244019 0.063583 BFGS: 62 16:38:01 -104.246102 0.050361 BFGS: 63 16:38:01 -104.247712 0.037078 BFGS: 64 16:38:02 -104.248844 0.023759 BFGS: 65 16:38:02 -104.249493 0.010456 BFGS: 66 16:38:03 -104.249662 0.000804 BFGS: 67 16:38:03 -104.249662 0.000512 BFGS: 68 16:38:03 -104.249662 0.000260 BFGS: 69 16:38:04 -104.249662 0.000115 BFGS: 70 16:38:04 -104.249662 0.000046 BFGS: 71 16:38:05 -104.249662 0.000012 BFGS: 72 16:38:05 -104.249662 0.000002 BFGS: 73 16:38:06 -104.249662 0.000000 BFGS: 74 16:38:07 -104.249662 0.000000 BFGS: 75 16:38:08 -104.249662 0.000000 Minimization converged after 75 steps. Maximum force component: 9.47210152418593e-10 eV/Angstrom Maximum stress component: 1.2206981217604926e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.48899823e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.16364623e-34] [1.68147773e-01 6.68147773e-01 1.54122510e-01] [8.31852227e-01 3.31852227e-01 1.54122510e-01] [3.31852227e-01 1.68147773e-01 1.54122510e-01] [6.68147773e-01 8.31852227e-01 1.54122510e-01] [8.31852227e-01 6.68147773e-01 3.45877490e-01] [1.68147773e-01 3.31852227e-01 3.45877490e-01] [6.68147773e-01 1.68147773e-01 3.45877490e-01] [3.31852227e-01 8.31852227e-01 3.45877490e-01] [6.68147773e-01 1.68147773e-01 6.54122510e-01] [3.31852227e-01 8.31852227e-01 6.54122510e-01] [8.31852227e-01 6.68147773e-01 6.54122510e-01] [1.68147773e-01 3.31852227e-01 6.54122510e-01] [3.31852227e-01 1.68147773e-01 8.45877490e-01] [6.68147773e-01 8.31852227e-01 8.45877490e-01] [1.68147773e-01 6.68147773e-01 8.45877490e-01] [8.31852227e-01 3.31852227e-01 8.45877490e-01] [4.30925354e-34 1.62354722e-33 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [3.17981563e-35 2.59767556e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [3.90330256e-01 8.90330256e-01 0.00000000e+00] [6.09669744e-01 1.09669744e-01 8.16364623e-34] [1.09669744e-01 3.90330256e-01 8.16364623e-34] [8.90330256e-01 6.09669744e-01 0.00000000e+00] [6.09669744e-01 8.90330256e-01 5.00000000e-01] [3.90330256e-01 1.09669744e-01 5.00000000e-01] [8.90330256e-01 3.90330256e-01 5.00000000e-01] [1.09669744e-01 6.09669744e-01 5.00000000e-01]] cellpar = Cell([[7.591988379754243, -4.162641678873442e-36, -3.047376231460469e-31], [8.49127574385168e-37, 7.591988379754246, 1.6861857522932256e-16], [-4.419446617844412e-32, 3.039070670086025e-16, 15.098586216804403]]) 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] [ 4.91655146e-10 4.91655146e-10 -9.47210152e-10] [-4.91655146e-10 -4.91655146e-10 -9.47210152e-10] [-4.91655146e-10 4.91655146e-10 -9.47210152e-10] [ 4.91655146e-10 -4.91655146e-10 -9.47210152e-10] [-4.91655146e-10 4.91655146e-10 9.47210152e-10] [ 4.91655146e-10 -4.91655146e-10 9.47210152e-10] [ 4.91655146e-10 4.91655146e-10 9.47210152e-10] [-4.91655146e-10 -4.91655146e-10 9.47210152e-10] [ 4.91655146e-10 4.91655146e-10 -9.47210152e-10] [-4.91655146e-10 -4.91655146e-10 -9.47210152e-10] [-4.91655146e-10 4.91655146e-10 -9.47210152e-10] [ 4.91655146e-10 -4.91655146e-10 -9.47210152e-10] [-4.91655146e-10 4.91655146e-10 9.47210152e-10] [ 4.91655146e-10 -4.91655146e-10 9.47210152e-10] [ 4.91655146e-10 4.91655146e-10 9.47210152e-10] [-4.91655146e-10 -4.91655146e-10 9.47210152e-10] [ 3.26843443e-63 1.16973102e-32 -1.11662666e-30] [ 4.35791082e-63 -2.99675505e-47 -1.48883555e-30] [ 4.09405857e-32 -5.24432134e-47 -2.60546221e-30] [ 9.35784817e-32 -2.99675505e-47 -1.48883555e-30] [ 1.12909679e-10 1.12909679e-10 2.50763856e-27] [-1.12909679e-10 -1.12909679e-10 -2.50763856e-27] [-1.12909679e-10 1.12909679e-10 2.50782467e-27] [ 1.12909679e-10 -1.12909679e-10 -2.50768509e-27] [-1.12909679e-10 1.12909679e-10 2.50791772e-27] [ 1.12909679e-10 -1.12909679e-10 -2.50763856e-27] [ 1.12909679e-10 1.12909679e-10 2.50763856e-27] [-1.12909679e-10 -1.12909679e-10 -2.50773162e-27]] stress = [-1.22069812e-10 -1.22069812e-10 -1.09264342e-10 3.97117513e-27 8.60238012e-34 -1.91011210e-49] energy per atom = -3.231275831669616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0