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 15:12:24 3.343219 2.2401 BFGS: 1 15:12:24 3.160228 2.1291 BFGS: 2 15:12:24 2.892276 1.9663 BFGS: 3 15:12:24 2.644792 1.8154 BFGS: 4 15:12:24 2.416263 1.6756 BFGS: 5 15:12:24 2.205291 1.5461 BFGS: 6 15:12:24 2.010580 1.4262 BFGS: 7 15:12:24 1.830933 1.3150 BFGS: 8 15:12:24 1.665241 1.2120 BFGS: 9 15:12:24 1.512479 1.1166 BFGS: 10 15:12:24 1.371694 1.0282 BFGS: 11 15:12:24 1.242005 0.9463 BFGS: 12 15:12:24 1.122596 0.8705 BFGS: 13 15:12:24 1.012708 0.8002 BFGS: 14 15:12:24 0.911640 0.7351 BFGS: 15 15:12:24 0.818740 0.6749 BFGS: 16 15:12:24 0.733402 0.6191 BFGS: 17 15:12:24 0.655066 0.5675 BFGS: 18 15:12:24 0.583211 0.5198 BFGS: 19 15:12:24 0.517354 0.4756 BFGS: 20 15:12:24 0.457047 0.4347 BFGS: 21 15:12:24 0.401872 0.3970 BFGS: 22 15:12:24 0.351444 0.3621 BFGS: 23 15:12:24 0.305404 0.3299 BFGS: 24 15:12:24 0.263419 0.3001 BFGS: 25 15:12:24 0.225179 0.2726 BFGS: 26 15:12:24 0.190398 0.2473 BFGS: 27 15:12:24 0.158810 0.2239 BFGS: 28 15:12:24 0.130167 0.2023 BFGS: 29 15:12:24 0.104240 0.1825 BFGS: 30 15:12:24 0.080816 0.1642 BFGS: 31 15:12:24 0.059698 0.1474 BFGS: 32 15:12:24 0.040703 0.1320 BFGS: 33 15:12:24 0.023660 0.1178 BFGS: 34 15:12:24 0.008413 0.1048 BFGS: 35 15:12:24 -0.005185 0.0928 BFGS: 36 15:12:24 -0.017269 0.0819 BFGS: 37 15:12:24 -0.027965 0.0719 BFGS: 38 15:12:24 -0.037388 0.0627 BFGS: 39 15:12:24 -0.045646 0.0550 BFGS: 40 15:12:24 -0.052840 0.0480 BFGS: 41 15:12:24 -0.059061 0.0416 BFGS: 42 15:12:24 -0.064394 0.0357 BFGS: 43 15:12:24 -0.068918 0.0304 BFGS: 44 15:12:24 -0.072707 0.0255 BFGS: 45 15:12:24 -0.075827 0.0211 BFGS: 46 15:12:24 -0.078341 0.0171 BFGS: 47 15:12:24 -0.080306 0.0135 BFGS: 48 15:12:24 -0.081775 0.0102 BFGS: 49 15:12:24 -0.082797 0.0072 BFGS: 50 15:12:24 -0.083417 0.0045 BFGS: 51 15:12:24 -0.083676 0.0021 BFGS: 52 15:12:24 -0.083689 0.0027 BFGS: 53 15:12:24 -0.083689 0.0027 BFGS: 54 15:12:24 -0.083689 0.0028 BFGS: 55 15:12:24 -0.083691 0.0029 BFGS: 56 15:12:24 -0.083694 0.0030 BFGS: 57 15:12:24 -0.083703 0.0033 BFGS: 58 15:12:24 -0.083726 0.0037 BFGS: 59 15:12:24 -0.083786 0.0044 BFGS: 60 15:12:24 -0.083918 0.0053 BFGS: 61 15:12:24 -0.084077 0.0058 BFGS: 62 15:12:24 -0.084235 0.0060 BFGS: 63 15:12:24 -0.084395 0.0060 BFGS: 64 15:12:24 -0.084555 0.0057 BFGS: 65 15:12:24 -0.084713 0.0053 BFGS: 66 15:12:24 -0.084867 0.0046 BFGS: 67 15:12:24 -0.085013 0.0037 BFGS: 68 15:12:24 -0.085145 0.0025 BFGS: 69 15:12:24 -0.085251 0.0010 BFGS: 70 15:12:24 -0.085283 0.0002 BFGS: 71 15:12:24 -0.085286 0.0001 BFGS: 72 15:12:24 -0.085286 0.0000 BFGS: 73 15:12:24 -0.085286 0.0000 BFGS: 74 15:12:24 -0.085286 0.0000 Minimization converged after 74 steps. Maximum force component: 1.4732848539447941e-33 eV/Angstrom Maximum stress component: 3.8132647165594325e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[7.343743026109917, -8.191496495399476e-17, -8.334003288605667e-38], [-3.6718715130549584, 6.3598680194759964, 1.0984031513892416e-36], [2.669585558856689e-37, -1.1890162353204491e-36, 9.806479977921192]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.41435346e-33 8.16577351e-34 1.51730306e-70] [ 1.47328485e-33 -9.18649520e-34 -1.69359035e-70]] stress = [-3.81326472e-11 -3.81326472e-11 -1.26764725e-11 1.28667243e-37 2.22858202e-37 7.10871183e-27] energy per atom = -0.021321596540927808 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0