element(s): ['Ce', 'Si'] AFLOW prototype label: A3B2_tP10_127_ah_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.8772', '0.54948459', '0.60954378', '0.1776152'] Parameter values for parameter set 1: ['7.643', '0.52450608', '0.61370809', '0.18027753'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.1776152 0.6776152 0.5 ] [0.60954378 0.10954378 0. ]] spacegroup = 127 cell = [[7.8772, 0, 0], [0, 7.8772, 0], [0, 0, 4.3284]] ========================================= Step Time Energy fmax BFGS: 0 18:06:44 -32.060824 2.855547 BFGS: 1 18:06:44 -32.346161 2.475993 BFGS: 2 18:06:44 -32.621466 1.849254 BFGS: 3 18:06:44 -32.802839 1.071825 BFGS: 4 18:06:44 -32.883087 0.246988 BFGS: 5 18:06:44 -32.891202 0.194089 BFGS: 6 18:06:44 -32.895710 0.255375 BFGS: 7 18:06:44 -32.902506 0.297127 BFGS: 8 18:06:44 -32.907082 0.274932 BFGS: 9 18:06:44 -32.912839 0.219718 BFGS: 10 18:06:44 -32.920012 0.228132 BFGS: 11 18:06:45 -32.928350 0.186894 BFGS: 12 18:06:45 -32.933283 0.151822 BFGS: 13 18:06:45 -32.935275 0.136264 BFGS: 14 18:06:45 -32.937557 0.175745 BFGS: 15 18:06:45 -32.942482 0.239184 BFGS: 16 18:06:45 -32.950781 0.308665 BFGS: 17 18:06:45 -32.959225 0.357253 BFGS: 18 18:06:46 -32.968098 0.396696 BFGS: 19 18:06:46 -32.977357 0.431206 BFGS: 20 18:06:46 -32.986941 0.462416 BFGS: 21 18:06:46 -32.996808 0.490958 BFGS: 22 18:06:46 -33.006924 0.517040 BFGS: 23 18:06:47 -33.017265 0.540682 BFGS: 24 18:06:47 -33.027812 0.570114 BFGS: 25 18:06:47 -33.038544 0.610380 BFGS: 26 18:06:47 -33.049446 0.648616 BFGS: 27 18:06:47 -33.060505 0.684400 BFGS: 28 18:06:48 -33.071710 0.717223 BFGS: 29 18:06:48 -33.083051 0.746491 BFGS: 30 18:06:48 -33.094524 0.771511 BFGS: 31 18:06:48 -33.106127 0.791472 BFGS: 32 18:06:48 -33.117868 0.805412 BFGS: 33 18:06:49 -33.129763 0.812171 BFGS: 34 18:06:49 -33.141848 0.810305 BFGS: 35 18:06:49 -33.154179 0.797961 BFGS: 36 18:06:49 -33.166853 0.772616 BFGS: 37 18:06:49 -33.180012 0.730605 BFGS: 38 18:06:49 -33.193860 0.666084 BFGS: 39 18:06:50 -33.208665 0.568328 BFGS: 40 18:06:50 -33.224647 0.412156 BFGS: 41 18:06:50 -33.239379 0.133158 BFGS: 42 18:06:50 -33.243609 0.047042 BFGS: 43 18:06:50 -33.245831 0.025661 BFGS: 44 18:06:51 -33.245955 0.006373 BFGS: 45 18:06:51 -33.245961 0.000614 BFGS: 46 18:06:51 -33.245961 0.000175 BFGS: 47 18:06:51 -33.245961 0.000020 BFGS: 48 18:06:51 -33.245961 0.000001 BFGS: 49 18:06:52 -33.245961 0.000000 BFGS: 50 18:06:52 -33.245961 0.000000 Minimization converged after 50 steps. Maximum force component: 1.2214637136161435e-09 eV/Angstrom Maximum stress component: 3.1277701271703756e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.84872210e-01 6.84872210e-01 5.00000000e-01] [8.15127790e-01 3.15127790e-01 5.00000000e-01] [3.15127790e-01 1.84872210e-01 5.00000000e-01] [6.84872210e-01 8.15127790e-01 5.00000000e-01] [6.10506375e-01 1.10506375e-01 0.00000000e+00] [3.89493625e-01 8.89493625e-01 0.00000000e+00] [8.89493625e-01 6.10506375e-01 5.02698867e-33] [1.10506375e-01 3.89493625e-01 0.00000000e+00]] cellpar = Cell([[7.386938084041704, -6.572654897007617e-36, -1.526761027164835e-31], [8.240088237199232e-36, 7.3869380840417005, 6.545699085824265e-17], [2.4724115479959256e-32, 4.0871905099351584e-17, 4.90391065648631]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46337070e-10 2.46337070e-10 2.18283721e-27] [-2.46337070e-10 -2.46337070e-10 -2.18271632e-27] [-2.46337070e-10 2.46337070e-10 2.18274654e-27] [ 2.46337070e-10 -2.46337070e-10 -2.18286743e-27] [-1.22146371e-09 -1.22146371e-09 -1.08236103e-26] [ 1.22146371e-09 1.22146371e-09 1.08235763e-26] [ 1.22146371e-09 -1.22146371e-09 -1.08235801e-26] [-1.22146371e-09 1.22146371e-09 1.08236103e-26]] stress = [ 9.78988486e-12 9.78988486e-12 3.12777013e-11 -5.69182716e-27 2.01397059e-44 -3.68587729e-60] energy per atom = -3.2963016402015866 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.18027753 0.68027753 0.5 ] [0.61370809 0.11370809 0. ]] spacegroup = 127 cell = [[7.643, 0, 0], [0, 7.643, 0], [0, 0, 4.0088]] ========================================= Step Time Energy fmax BFGS: 0 18:06:57 -31.825856 1.626085 BFGS: 1 18:06:57 -31.989826 1.596047 BFGS: 2 18:06:57 -32.280282 1.527919 BFGS: 3 18:06:57 -32.510170 1.351558 BFGS: 4 18:06:58 -32.681551 1.008314 BFGS: 5 18:06:58 -32.782252 0.515357 BFGS: 6 18:06:58 -32.808651 0.358916 BFGS: 7 18:06:58 -32.818857 0.243608 BFGS: 8 18:06:58 -32.835633 0.132284 BFGS: 9 18:06:58 -32.838019 0.141989 BFGS: 10 18:06:59 -32.852833 0.175988 BFGS: 11 18:06:59 -32.857338 0.086660 BFGS: 12 18:06:59 -32.858361 0.085058 BFGS: 13 18:06:59 -32.858649 0.088467 BFGS: 14 18:06:59 -32.859362 0.096531 BFGS: 15 18:06:59 -32.860909 0.117603 BFGS: 16 18:06:59 -32.865064 0.207439 BFGS: 17 18:07:00 -32.869434 0.263235 BFGS: 18 18:07:00 -32.874168 0.306101 BFGS: 19 18:07:00 -32.879125 0.344065 BFGS: 20 18:07:00 -32.884116 0.380924 BFGS: 21 18:07:00 -32.889091 0.417443 BFGS: 22 18:07:00 -32.894008 0.454081 BFGS: 23 18:07:00 -32.898836 0.490989 BFGS: 24 18:07:00 -32.903547 0.528193 BFGS: 25 18:07:00 -32.908113 0.565663 BFGS: 26 18:07:00 -32.912505 0.603336 BFGS: 27 18:07:00 -32.916697 0.641130 BFGS: 28 18:07:00 -32.920664 0.678948 BFGS: 29 18:07:01 -32.924390 0.716679 BFGS: 30 18:07:01 -32.927864 0.754193 BFGS: 31 18:07:01 -32.931090 0.791338 BFGS: 32 18:07:01 -32.934092 0.827924 BFGS: 33 18:07:01 -32.936920 0.863712 BFGS: 34 18:07:01 -32.939666 0.898389 BFGS: 35 18:07:01 -32.942471 0.931548 BFGS: 36 18:07:01 -32.945525 0.962679 BFGS: 37 18:07:02 -32.949054 0.991180 BFGS: 38 18:07:02 -32.953303 1.016398 BFGS: 39 18:07:02 -32.958511 1.037665 BFGS: 40 18:07:02 -32.964909 1.054308 BFGS: 41 18:07:02 -32.972723 1.065634 BFGS: 42 18:07:02 -32.982190 1.070876 BFGS: 43 18:07:03 -32.993563 1.069137 BFGS: 44 18:07:03 -33.007130 1.059311 BFGS: 45 18:07:03 -33.023217 1.039983 BFGS: 46 18:07:03 -33.042190 1.009298 BFGS: 47 18:07:03 -33.064440 0.964776 BFGS: 48 18:07:03 -33.090325 0.903052 BFGS: 49 18:07:03 -33.120030 0.819505 BFGS: 50 18:07:03 -33.153240 0.707778 BFGS: 51 18:07:03 -33.188478 0.559014 BFGS: 52 18:07:03 -33.221815 0.359770 BFGS: 53 18:07:03 -33.243780 0.079477 BFGS: 54 18:07:03 -33.245439 0.054447 BFGS: 55 18:07:03 -33.245854 0.026066 BFGS: 56 18:07:03 -33.245948 0.006126 BFGS: 57 18:07:03 -33.245960 0.000863 BFGS: 58 18:07:03 -33.245961 0.000299 BFGS: 59 18:07:03 -33.245961 0.000120 BFGS: 60 18:07:03 -33.245961 0.000022 BFGS: 61 18:07:03 -33.245961 0.000002 BFGS: 62 18:07:03 -33.245961 0.000000 BFGS: 63 18:07:03 -33.245961 0.000000 Minimization converged after 63 steps. Maximum force component: 3.033516695950943e-09 eV/Angstrom Maximum stress component: 1.3716821069055128e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.57093396e-34] [1.84872210e-01 6.84872210e-01 5.00000000e-01] [8.15127790e-01 3.15127790e-01 5.00000000e-01] [3.15127790e-01 1.84872210e-01 5.00000000e-01] [6.84872210e-01 8.15127790e-01 5.00000000e-01] [6.10506375e-01 1.10506375e-01 3.92733489e-34] [3.89493625e-01 8.89493625e-01 3.77024150e-33] [8.89493625e-01 6.10506375e-01 0.00000000e+00] [1.10506375e-01 3.89493625e-01 1.41384056e-33]] cellpar = Cell([[7.386938083235649, -8.059729208920719e-37, 9.852986983980891e-32], [9.794405735299505e-36, 7.386938083235662, 1.3597940323695457e-17], [6.526886754128048e-32, 6.627934351063134e-18, 4.90391065817368]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21891779e-10 -3.21891779e-10 -5.92541206e-28] [ 3.21891779e-10 3.21891779e-10 5.92571429e-28] [ 3.21891779e-10 -3.21891779e-10 -5.92601652e-28] [-3.21891779e-10 3.21891779e-10 5.92526095e-28] [-3.03351670e-09 -3.03351670e-09 -5.58413921e-27] [ 3.03351670e-09 3.03351670e-09 5.58412410e-27] [ 3.03351670e-09 -3.03351670e-09 -5.58408633e-27] [-3.03351670e-09 3.03351670e-09 5.58416188e-27]] stress = [-1.76417777e-11 -1.76417777e-11 1.37168211e-10 -1.92526573e-26 -2.04157200e-33 3.00942149e-49] energy per atom = -3.296301640201289 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0