element(s): ['Na', 'O'] AFLOW prototype label: AB3_oI8_44_a_ac Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3795', '0.66035877', '1.091923', '0.49492984', '0.98934946', '0.788907', '0.11776535'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O'] representative atom coordinates = [[0. 0. 0.49492984] [0. 0. 0.98934946] [0.788907 0. 0.11776535]] spacegroup = 44 cell = [[5.3795, 0, 0], [0, 3.5524, 0], [0, 0, 5.874]] ========================================= Step Time Energy fmax BFGS: 0 10:53:24 -19.335069 0.7815 BFGS: 1 10:53:24 -19.368068 0.6291 BFGS: 2 10:53:24 -19.387377 2.0879 BFGS: 3 10:53:24 -19.448372 0.5993 BFGS: 4 10:53:24 -19.473865 0.6186 BFGS: 5 10:53:24 -19.615680 0.7725 BFGS: 6 10:53:24 -19.774818 0.8580 BFGS: 7 10:53:25 -19.906938 0.4905 BFGS: 8 10:53:25 -19.954289 0.2874 BFGS: 9 10:53:25 -19.956500 0.2780 BFGS: 10 10:53:25 -19.961901 0.2579 BFGS: 11 10:53:25 -19.968975 0.3141 BFGS: 12 10:53:25 -19.980592 0.4161 BFGS: 13 10:53:25 -19.992228 0.4510 BFGS: 14 10:53:25 -20.003452 0.4442 BFGS: 15 10:53:25 -20.013632 0.4106 BFGS: 16 10:53:25 -20.022307 0.3589 BFGS: 17 10:53:25 -20.029417 0.2936 BFGS: 18 10:53:25 -20.035078 0.2177 BFGS: 19 10:53:25 -20.039501 0.1516 BFGS: 20 10:53:25 -20.043098 0.2352 BFGS: 21 10:53:25 -20.046520 0.3126 BFGS: 22 10:53:25 -20.050384 0.3790 BFGS: 23 10:53:25 -20.054923 0.4338 BFGS: 24 10:53:25 -20.060084 0.4794 BFGS: 25 10:53:25 -20.065739 0.5191 BFGS: 26 10:53:25 -20.071783 0.5557 BFGS: 27 10:53:25 -20.078161 0.5908 BFGS: 28 10:53:25 -20.084892 0.6240 BFGS: 29 10:53:25 -20.092063 0.6538 BFGS: 30 10:53:25 -20.099803 0.6776 BFGS: 31 10:53:25 -20.108242 0.6928 BFGS: 32 10:53:25 -20.117481 0.6973 BFGS: 33 10:53:25 -20.127574 0.6897 BFGS: 34 10:53:25 -20.138513 0.6730 BFGS: 35 10:53:25 -20.150216 0.6576 BFGS: 36 10:53:25 -20.162509 0.6246 BFGS: 37 10:53:25 -20.175117 0.5749 BFGS: 38 10:53:25 -20.187670 0.5100 BFGS: 39 10:53:25 -20.198805 0.4468 BFGS: 40 10:53:25 -20.207386 0.2857 BFGS: 41 10:53:25 -20.213725 0.2165 BFGS: 42 10:53:25 -20.217964 0.1633 BFGS: 43 10:53:25 -20.221825 0.1115 BFGS: 44 10:53:25 -20.224281 0.0720 BFGS: 45 10:53:25 -20.224992 0.0688 BFGS: 46 10:53:25 -20.225281 0.0735 BFGS: 47 10:53:25 -20.225790 0.0741 BFGS: 48 10:53:25 -20.226127 0.0684 BFGS: 49 10:53:25 -20.227340 0.0523 BFGS: 50 10:53:25 -20.229676 0.0622 BFGS: 51 10:53:25 -20.232212 0.0785 BFGS: 52 10:53:25 -20.235009 0.0900 BFGS: 53 10:53:25 -20.237989 0.0988 BFGS: 54 10:53:25 -20.241090 0.1069 BFGS: 55 10:53:25 -20.244270 0.1134 BFGS: 56 10:53:25 -20.247500 0.1189 BFGS: 57 10:53:26 -20.250758 0.1234 BFGS: 58 10:53:26 -20.254029 0.1271 BFGS: 59 10:53:26 -20.257299 0.1302 BFGS: 60 10:53:26 -20.260561 0.1326 BFGS: 61 10:53:26 -20.263809 0.1344 BFGS: 62 10:53:26 -20.267036 0.1356 BFGS: 63 10:53:26 -20.270238 0.1361 BFGS: 64 10:53:26 -20.273359 0.1358 BFGS: 65 10:53:26 -20.276848 0.1065 BFGS: 66 10:53:26 -20.280177 0.0906 BFGS: 67 10:53:26 -20.283067 0.0655 BFGS: 68 10:53:26 -20.284715 0.0393 BFGS: 69 10:53:26 -20.285292 0.0394 BFGS: 70 10:53:26 -20.285411 0.0402 BFGS: 71 10:53:26 -20.285395 0.0460 BFGS: 72 10:53:26 -20.285435 0.0501 BFGS: 73 10:53:26 -20.285455 0.0511 BFGS: 74 10:53:26 -20.285480 0.0583 BFGS: 75 10:53:26 -20.285490 0.0603 BFGS: 76 10:53:26 -20.285575 0.0698 BFGS: 77 10:53:26 -20.285734 0.0795 BFGS: 78 10:53:26 -20.286158 0.0924 BFGS: 79 10:53:26 -20.286983 0.0996 BFGS: 80 10:53:26 -20.288158 0.0879 BFGS: 81 10:53:26 -20.289269 0.0445 BFGS: 82 10:53:26 -20.289658 0.0066 BFGS: 83 10:53:26 -20.289682 0.0017 BFGS: 84 10:53:26 -20.289681 0.0005 BFGS: 85 10:53:26 -20.289681 0.0001 BFGS: 86 10:53:26 -20.289681 0.0000 BFGS: 87 10:53:26 -20.289681 0.0000 BFGS: 88 10:53:26 -20.289681 0.0000 BFGS: 89 10:53:26 -20.289681 0.0000 BFGS: 90 10:53:26 -20.289681 0.0000 Minimization converged after 90 steps. Maximum force component: 5.647003247949112e-09 eV/Angstrom Maximum stress component: 8.539870227505822e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 4.69850879e-01] [5.00000000e-01 5.00000000e-01 9.69850879e-01] [0.00000000e+00 0.00000000e+00 9.88209268e-01] [5.00000000e-01 5.00000000e-01 4.88209268e-01] [7.91859883e-01 0.00000000e+00 1.30874926e-01] [2.08140117e-01 5.85469664e-36 1.30874926e-01] [2.91859883e-01 5.00000000e-01 6.30874926e-01] [7.08140117e-01 5.00000000e-01 6.30874926e-01]] cellpar = Cell([5.527460170890172, 4.607803514063959, 5.30106416912343]) forces = [[ 0.00000000e+00 0.00000000e+00 6.26108789e-10] [ 0.00000000e+00 0.00000000e+00 6.26108789e-10] [ 0.00000000e+00 0.00000000e+00 -5.64700325e-09] [ 0.00000000e+00 0.00000000e+00 -5.64700325e-09] [ 9.82697404e-10 0.00000000e+00 2.51044367e-09] [-9.82697404e-10 0.00000000e+00 2.51044367e-09] [ 9.82697404e-10 0.00000000e+00 2.51044367e-09] [-9.82697404e-10 0.00000000e+00 2.51044367e-09]] stress = [ 5.68964712e-11 -1.52645902e-11 -8.53987023e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.454720901753872 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0