element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 15:28:16 3.343219 2.240140 BFGS: 1 15:28:16 3.160228 2.129140 BFGS: 2 15:28:16 2.892276 1.966260 BFGS: 3 15:28:16 2.644792 1.815389 BFGS: 4 15:28:16 2.416263 1.675628 BFGS: 5 15:28:16 2.205291 1.546146 BFGS: 6 15:28:16 2.010580 1.426180 BFGS: 7 15:28:16 1.830933 1.315028 BFGS: 8 15:28:16 1.665241 1.212042 BFGS: 9 15:28:16 1.512479 1.116623 BFGS: 10 15:28:16 1.371694 1.028220 BFGS: 11 15:28:16 1.242005 0.946323 BFGS: 12 15:28:16 1.122596 0.870462 BFGS: 13 15:28:16 1.012708 0.800200 BFGS: 14 15:28:16 0.911640 0.735135 BFGS: 15 15:28:16 0.818740 0.674893 BFGS: 16 15:28:16 0.733402 0.619128 BFGS: 17 15:28:16 0.655066 0.567518 BFGS: 18 15:28:16 0.583211 0.519766 BFGS: 19 15:28:16 0.517354 0.475594 BFGS: 20 15:28:16 0.457047 0.434747 BFGS: 21 15:28:16 0.401872 0.396986 BFGS: 22 15:28:16 0.351444 0.362090 BFGS: 23 15:28:16 0.305404 0.329855 BFGS: 24 15:28:16 0.263419 0.300088 BFGS: 25 15:28:16 0.225179 0.272614 BFGS: 26 15:28:16 0.190398 0.247266 BFGS: 27 15:28:16 0.158810 0.223892 BFGS: 28 15:28:16 0.130167 0.202349 BFGS: 29 15:28:16 0.104240 0.182505 BFGS: 30 15:28:16 0.080816 0.164238 BFGS: 31 15:28:16 0.059698 0.147434 BFGS: 32 15:28:16 0.040703 0.131985 BFGS: 33 15:28:16 0.023660 0.117794 BFGS: 34 15:28:16 0.008413 0.104768 BFGS: 35 15:28:16 -0.005185 0.092823 BFGS: 36 15:28:16 -0.017269 0.081879 BFGS: 37 15:28:17 -0.027965 0.071861 BFGS: 38 15:28:17 -0.037388 0.062711 BFGS: 39 15:28:17 -0.045646 0.055033 BFGS: 40 15:28:17 -0.052840 0.048009 BFGS: 41 15:28:17 -0.059061 0.041590 BFGS: 42 15:28:17 -0.064394 0.035731 BFGS: 43 15:28:17 -0.068918 0.030390 BFGS: 44 15:28:17 -0.072707 0.025526 BFGS: 45 15:28:17 -0.075827 0.021105 BFGS: 46 15:28:17 -0.078341 0.017092 BFGS: 47 15:28:17 -0.080306 0.013455 BFGS: 48 15:28:17 -0.081775 0.010166 BFGS: 49 15:28:17 -0.082797 0.007198 BFGS: 50 15:28:17 -0.083417 0.004524 BFGS: 51 15:28:17 -0.083676 0.002122 BFGS: 52 15:28:17 -0.083689 0.002656 BFGS: 53 15:28:17 -0.083689 0.002705 BFGS: 54 15:28:17 -0.083689 0.002761 BFGS: 55 15:28:17 -0.083691 0.002863 BFGS: 56 15:28:17 -0.083694 0.003021 BFGS: 57 15:28:17 -0.083703 0.003282 BFGS: 58 15:28:17 -0.083726 0.003706 BFGS: 59 15:28:17 -0.083786 0.004397 BFGS: 60 15:28:17 -0.083918 0.005273 BFGS: 61 15:28:17 -0.084077 0.005800 BFGS: 62 15:28:17 -0.084235 0.006001 BFGS: 63 15:28:17 -0.084395 0.005967 BFGS: 64 15:28:17 -0.084555 0.005725 BFGS: 65 15:28:17 -0.084713 0.005280 BFGS: 66 15:28:17 -0.084867 0.004618 BFGS: 67 15:28:17 -0.085013 0.003712 BFGS: 68 15:28:17 -0.085145 0.002506 BFGS: 69 15:28:17 -0.085251 0.001033 BFGS: 70 15:28:17 -0.085283 0.000226 BFGS: 71 15:28:17 -0.085286 0.000093 BFGS: 72 15:28:17 -0.085286 0.000008 BFGS: 73 15:28:17 -0.085286 0.000000 BFGS: 74 15:28:17 -0.085286 0.000000 Minimization converged after 74 steps. Maximum force component: 3.983890803436189e-34 eV/Angstrom Maximum stress component: 3.813264499488115e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.39571172e-52 3.15191058e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[7.343743026109923, -7.072336893368994e-17, -1.166953272825884e-36], [-3.6718715130549615, 6.359868019476, -4.0395896960742003e-36], [-1.7841583493598564e-36, -6.021886519789386e-36, 9.80647997792119]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.41985456e-35 -7.65541266e-35 -3.98389080e-34] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.81326450e-11 -3.81326450e-11 -1.26764713e-11 1.02933794e-36 1.78286561e-36 1.15444342e-26] energy per atom = -0.02132159654092782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0