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 16:11:46 -32.060824 2.8555 BFGS: 1 16:11:46 -32.346161 2.4760 BFGS: 2 16:11:46 -32.621466 1.8493 BFGS: 3 16:11:46 -32.802839 1.0718 BFGS: 4 16:11:46 -32.883087 0.2470 BFGS: 5 16:11:46 -32.891202 0.1941 BFGS: 6 16:11:46 -32.895710 0.2554 BFGS: 7 16:11:46 -32.902506 0.2971 BFGS: 8 16:11:46 -32.907082 0.2749 BFGS: 9 16:11:46 -32.912839 0.2197 BFGS: 10 16:11:46 -32.920012 0.2281 BFGS: 11 16:11:46 -32.928350 0.1869 BFGS: 12 16:11:46 -32.933283 0.1518 BFGS: 13 16:11:46 -32.935275 0.1363 BFGS: 14 16:11:46 -32.937557 0.1757 BFGS: 15 16:11:46 -32.942482 0.2392 BFGS: 16 16:11:46 -32.950781 0.3087 BFGS: 17 16:11:46 -32.959225 0.3573 BFGS: 18 16:11:46 -32.968098 0.3967 BFGS: 19 16:11:46 -32.977357 0.4312 BFGS: 20 16:11:46 -32.986941 0.4624 BFGS: 21 16:11:46 -32.996808 0.4910 BFGS: 22 16:11:46 -33.006924 0.5170 BFGS: 23 16:11:46 -33.017265 0.5407 BFGS: 24 16:11:46 -33.027812 0.5701 BFGS: 25 16:11:46 -33.038544 0.6104 BFGS: 26 16:11:46 -33.049446 0.6486 BFGS: 27 16:11:46 -33.060505 0.6844 BFGS: 28 16:11:46 -33.071710 0.7172 BFGS: 29 16:11:46 -33.083051 0.7465 BFGS: 30 16:11:46 -33.094524 0.7715 BFGS: 31 16:11:46 -33.106127 0.7915 BFGS: 32 16:11:46 -33.117868 0.8054 BFGS: 33 16:11:46 -33.129763 0.8122 BFGS: 34 16:11:46 -33.141848 0.8103 BFGS: 35 16:11:46 -33.154179 0.7980 BFGS: 36 16:11:46 -33.166853 0.7726 BFGS: 37 16:11:46 -33.180012 0.7306 BFGS: 38 16:11:46 -33.193860 0.6661 BFGS: 39 16:11:46 -33.208665 0.5683 BFGS: 40 16:11:46 -33.224647 0.4122 BFGS: 41 16:11:46 -33.239379 0.1332 BFGS: 42 16:11:46 -33.243609 0.0470 BFGS: 43 16:11:46 -33.245831 0.0257 BFGS: 44 16:11:46 -33.245955 0.0064 BFGS: 45 16:11:46 -33.245961 0.0006 BFGS: 46 16:11:46 -33.245961 0.0002 BFGS: 47 16:11:46 -33.245961 0.0000 BFGS: 48 16:11:46 -33.245961 0.0000 BFGS: 49 16:11:46 -33.245961 0.0000 BFGS: 50 16:11:46 -33.245961 0.0000 Minimization converged after 50 steps. Maximum force component: 1.2214571742552223e-09 eV/Angstrom Maximum stress component: 3.1275811149182967e-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 1.76730070e-34] [3.89493625e-01 8.89493625e-01 6.28373583e-34] [8.89493625e-01 6.10506375e-01 6.28373583e-34] [1.10506375e-01 3.89493625e-01 7.85466979e-35]] cellpar = Cell([[7.386938084041702, 1.1562575884825381e-35, -3.9340439506693193e-32], [4.6988521339164456e-36, 7.386938084041703, -5.956991638566517e-18], [-6.014738741560479e-32, -5.003632408053823e-18, 4.903910656486303]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46335880e-10 2.46335880e-10 -1.98650748e-28] [-2.46335880e-10 -2.46335880e-10 1.98650748e-28] [-2.46335880e-10 2.46335880e-10 -1.98648859e-28] [ 2.46335880e-10 -2.46335880e-10 1.98650748e-28] [-1.22145717e-09 -1.22145717e-09 9.85010310e-28] [ 1.22145717e-09 1.22145717e-09 -9.85010310e-28] [ 1.22145717e-09 -1.22145717e-09 9.85010310e-28] [-1.22145717e-09 1.22145717e-09 -9.85010310e-28]] stress = [ 9.78808383e-12 9.78808383e-12 3.12758111e-11 1.08144964e-26 -4.90065761e-44 -1.44027595e-59] energy per atom = -3.296301640201584 =============================================== ==== 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 16:11:48 -31.825856 1.6261 BFGS: 1 16:11:48 -31.989826 1.5960 BFGS: 2 16:11:48 -32.280282 1.5279 BFGS: 3 16:11:48 -32.510170 1.3516 BFGS: 4 16:11:48 -32.681551 1.0083 BFGS: 5 16:11:48 -32.782252 0.5154 BFGS: 6 16:11:48 -32.808651 0.3589 BFGS: 7 16:11:48 -32.818857 0.2436 BFGS: 8 16:11:48 -32.835633 0.1323 BFGS: 9 16:11:48 -32.838019 0.1420 BFGS: 10 16:11:48 -32.852833 0.1760 BFGS: 11 16:11:48 -32.857338 0.0867 BFGS: 12 16:11:48 -32.858361 0.0851 BFGS: 13 16:11:48 -32.858649 0.0885 BFGS: 14 16:11:48 -32.859362 0.0965 BFGS: 15 16:11:48 -32.860909 0.1176 BFGS: 16 16:11:48 -32.865064 0.2074 BFGS: 17 16:11:48 -32.869434 0.2632 BFGS: 18 16:11:49 -32.874168 0.3061 BFGS: 19 16:11:49 -32.879125 0.3441 BFGS: 20 16:11:49 -32.884116 0.3809 BFGS: 21 16:11:49 -32.889091 0.4174 BFGS: 22 16:11:49 -32.894008 0.4541 BFGS: 23 16:11:49 -32.898836 0.4910 BFGS: 24 16:11:49 -32.903547 0.5282 BFGS: 25 16:11:49 -32.908113 0.5657 BFGS: 26 16:11:49 -32.912505 0.6033 BFGS: 27 16:11:49 -32.916697 0.6411 BFGS: 28 16:11:49 -32.920664 0.6789 BFGS: 29 16:11:49 -32.924390 0.7167 BFGS: 30 16:11:49 -32.927864 0.7542 BFGS: 31 16:11:49 -32.931090 0.7913 BFGS: 32 16:11:49 -32.934092 0.8279 BFGS: 33 16:11:49 -32.936920 0.8637 BFGS: 34 16:11:49 -32.939666 0.8984 BFGS: 35 16:11:49 -32.942471 0.9315 BFGS: 36 16:11:49 -32.945525 0.9627 BFGS: 37 16:11:49 -32.949054 0.9912 BFGS: 38 16:11:49 -32.953303 1.0164 BFGS: 39 16:11:49 -32.958511 1.0377 BFGS: 40 16:11:49 -32.964909 1.0543 BFGS: 41 16:11:49 -32.972723 1.0656 BFGS: 42 16:11:49 -32.982190 1.0709 BFGS: 43 16:11:49 -32.993563 1.0691 BFGS: 44 16:11:49 -33.007130 1.0593 BFGS: 45 16:11:49 -33.023217 1.0400 BFGS: 46 16:11:49 -33.042190 1.0093 BFGS: 47 16:11:49 -33.064440 0.9648 BFGS: 48 16:11:49 -33.090325 0.9031 BFGS: 49 16:11:49 -33.120030 0.8195 BFGS: 50 16:11:49 -33.153240 0.7078 BFGS: 51 16:11:49 -33.188478 0.5590 BFGS: 52 16:11:49 -33.221815 0.3598 BFGS: 53 16:11:49 -33.243780 0.0795 BFGS: 54 16:11:49 -33.245439 0.0544 BFGS: 55 16:11:49 -33.245854 0.0261 BFGS: 56 16:11:49 -33.245948 0.0061 BFGS: 57 16:11:49 -33.245960 0.0009 BFGS: 58 16:11:49 -33.245961 0.0003 BFGS: 59 16:11:49 -33.245961 0.0001 BFGS: 60 16:11:49 -33.245961 0.0000 BFGS: 61 16:11:49 -33.245961 0.0000 BFGS: 62 16:11:50 -33.245961 0.0000 BFGS: 63 16:11:50 -33.245961 0.0000 Minimization converged after 63 steps. Maximum force component: 3.033503296771753e-09 eV/Angstrom Maximum stress component: 1.371661893734926e-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 5.02698866e-33] [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 1.57093396e-33] [3.89493625e-01 8.89493625e-01 3.77024150e-33] [8.89493625e-01 6.10506375e-01 3.77024150e-33] [1.10506375e-01 3.89493625e-01 3.77024150e-33]] cellpar = Cell([[7.386938083235656, -1.0822138047562927e-35, 1.340241334566037e-31], [-2.6045346478023006e-36, 7.3869380832356555, 4.6511645177905535e-17], [-5.900822395921111e-33, 2.2509997385647883e-17, 4.903910658173672]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21899274e-10 -3.21899274e-10 -2.02689005e-27] [ 3.21899274e-10 3.21899274e-10 2.02689005e-27] [ 3.21899274e-10 -3.21899274e-10 -2.02686077e-27] [-3.21899274e-10 3.21899274e-10 2.02673894e-27] [-3.03350330e-09 -3.03350330e-09 -1.91003671e-26] [ 3.03350330e-09 3.03350330e-09 1.91003066e-26] [ 3.03350330e-09 -3.03350330e-09 -1.91003066e-26] [-3.03350330e-09 3.03350330e-09 1.91003671e-26]] stress = [-1.76440662e-11 -1.76440662e-11 1.37166189e-10 -3.05669991e-27 -9.39709050e-44 3.41914624e-60] energy per atom = -3.2963016402012926 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0