element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3753', '0.27967813', '0.85996091', '0.12873924', '0.39904143'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.27967813 0. 0.25 ] [0.35996091 0.62873924 0.89904143]] spacegroup = 206 cell = [[11.3753, 0, 0], [0, 11.3753, 0], [0, 0, 11.3753]] ========================================= Step Time Energy fmax BFGS: 0 15:14:28 -560.106821 1.8786 BFGS: 1 15:14:28 -560.924643 1.8702 BFGS: 2 15:14:28 -562.184933 1.8528 BFGS: 3 15:14:28 -563.187785 1.8337 BFGS: 4 15:14:29 -563.984208 1.8131 BFGS: 5 15:14:29 -564.617472 1.7910 BFGS: 6 15:14:29 -565.123845 1.7677 BFGS: 7 15:14:29 -565.533295 1.7434 BFGS: 8 15:14:29 -565.870165 1.7183 BFGS: 9 15:14:29 -566.153838 1.6927 BFGS: 10 15:14:29 -566.399388 1.6667 BFGS: 11 15:14:29 -566.618245 1.6405 BFGS: 12 15:14:30 -566.818856 1.6144 BFGS: 13 15:14:30 -567.007309 1.5886 BFGS: 14 15:14:30 -567.187904 1.5630 BFGS: 15 15:14:30 -567.363625 1.5378 BFGS: 16 15:14:30 -567.536513 1.5131 BFGS: 17 15:14:30 -567.707952 1.4888 BFGS: 18 15:14:30 -567.878863 1.4651 BFGS: 19 15:14:30 -568.049853 1.4419 BFGS: 20 15:14:30 -568.221313 1.4192 BFGS: 21 15:14:30 -568.393482 1.3970 BFGS: 22 15:14:30 -568.566498 1.3753 BFGS: 23 15:14:30 -568.740426 1.3541 BFGS: 24 15:14:30 -568.915283 1.3333 BFGS: 25 15:14:30 -569.091052 1.3129 BFGS: 26 15:14:31 -569.267692 1.2928 BFGS: 27 15:14:31 -569.445144 1.2732 BFGS: 28 15:14:31 -569.623339 1.2538 BFGS: 29 15:14:31 -569.802198 1.2348 BFGS: 30 15:14:31 -569.981635 1.2160 BFGS: 31 15:14:31 -570.161560 1.1974 BFGS: 32 15:14:31 -570.341880 1.1791 BFGS: 33 15:14:31 -570.522496 1.1609 BFGS: 34 15:14:31 -570.703307 1.1429 BFGS: 35 15:14:31 -570.884212 1.1251 BFGS: 36 15:14:31 -571.065103 1.1074 BFGS: 37 15:14:31 -571.245872 1.0897 BFGS: 38 15:14:31 -571.426410 1.0721 BFGS: 39 15:14:31 -571.606603 1.0546 BFGS: 40 15:14:32 -571.786335 1.0371 BFGS: 41 15:14:32 -571.965491 1.0195 BFGS: 42 15:14:32 -572.143952 1.0020 BFGS: 43 15:14:32 -572.321596 0.9844 BFGS: 44 15:14:32 -572.498303 0.9668 BFGS: 45 15:14:32 -572.673948 0.9491 BFGS: 46 15:14:32 -572.848408 0.9313 BFGS: 47 15:14:32 -573.021556 0.9134 BFGS: 48 15:14:32 -573.193267 0.8953 BFGS: 49 15:14:32 -573.363414 0.8772 BFGS: 50 15:14:32 -573.531868 0.8588 BFGS: 51 15:14:32 -573.698503 0.8403 BFGS: 52 15:14:33 -573.863191 0.8217 BFGS: 53 15:14:33 -574.025803 0.8028 BFGS: 54 15:14:33 -574.186212 0.7837 BFGS: 55 15:14:33 -574.344290 0.7644 BFGS: 56 15:14:33 -574.499909 0.7449 BFGS: 57 15:14:33 -574.652942 0.7251 BFGS: 58 15:14:33 -574.803261 0.7051 BFGS: 59 15:14:34 -574.950739 0.6848 BFGS: 60 15:14:34 -575.095249 0.6642 BFGS: 61 15:14:34 -575.236664 0.6434 BFGS: 62 15:14:34 -575.374857 0.6223 BFGS: 63 15:14:34 -575.509701 0.6009 BFGS: 64 15:14:34 -575.641069 0.5792 BFGS: 65 15:14:34 -575.768834 0.5572 BFGS: 66 15:14:34 -575.892866 0.5348 BFGS: 67 15:14:34 -576.013038 0.5122 BFGS: 68 15:14:35 -576.129220 0.4892 BFGS: 69 15:14:35 -576.241280 0.4659 BFGS: 70 15:14:35 -576.349088 0.4423 BFGS: 71 15:14:35 -576.452508 0.4183 BFGS: 72 15:14:35 -576.551405 0.3940 BFGS: 73 15:14:35 -576.645641 0.3693 BFGS: 74 15:14:35 -576.735075 0.3443 BFGS: 75 15:14:36 -576.819561 0.3189 BFGS: 76 15:14:36 -576.898952 0.2931 BFGS: 77 15:14:36 -576.973093 0.2670 BFGS: 78 15:14:36 -577.041826 0.2405 BFGS: 79 15:14:36 -577.104985 0.2136 BFGS: 80 15:14:36 -577.162394 0.1863 BFGS: 81 15:14:36 -577.213870 0.1587 BFGS: 82 15:14:37 -577.259213 0.1324 BFGS: 83 15:14:37 -577.298209 0.1141 BFGS: 84 15:14:37 -577.330617 0.0951 BFGS: 85 15:14:37 -577.356163 0.0752 BFGS: 86 15:14:37 -577.374516 0.0543 BFGS: 87 15:14:37 -577.385235 0.0318 BFGS: 88 15:14:37 -577.387579 0.0273 BFGS: 89 15:14:38 -577.388229 0.0276 BFGS: 90 15:14:38 -577.389785 0.0188 BFGS: 91 15:14:38 -577.389908 0.0151 BFGS: 92 15:14:38 -577.389716 0.0107 BFGS: 93 15:14:38 -577.389647 0.0065 BFGS: 94 15:14:38 -577.389652 0.0032 BFGS: 95 15:14:38 -577.389716 0.0031 BFGS: 96 15:14:39 -577.389783 0.0029 BFGS: 97 15:14:39 -577.389831 0.0023 BFGS: 98 15:14:39 -577.389850 0.0013 BFGS: 99 15:14:39 -577.389830 0.0005 BFGS: 100 15:14:39 -577.389812 0.0002 BFGS: 101 15:14:39 -577.389807 0.0002 BFGS: 102 15:14:39 -577.389805 0.0001 BFGS: 103 15:14:39 -577.389806 0.0000 BFGS: 104 15:14:39 -577.389807 0.0000 BFGS: 105 15:14:39 -577.389808 0.0000 BFGS: 106 15:14:39 -577.389808 0.0000 BFGS: 107 15:14:39 -577.389808 0.0000 Minimization converged after 107 steps. Maximum force component: 9.082453990636073e-09 eV/Angstrom Maximum stress component: 4.835989665759741e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.36845165e-48 5.00000000e-01] [1.94021042e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.13457900e-81] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.94021042e-54 5.00000000e-01 3.13457900e-81] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.36845553e-48 5.00000000e-01] [2.63545019e-01 0.00000000e+00 2.50000000e-01] [2.36454981e-01 0.00000000e+00 7.50000000e-01] [7.36454981e-01 5.00000000e-01 2.50000000e-01] [7.63545019e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 2.63545019e-01 1.68966369e-34] [7.50000000e-01 2.36454981e-01 3.45246471e-34] [2.50000000e-01 7.36454981e-01 5.00000000e-01] [7.50000000e-01 7.63545019e-01 5.00000000e-01] [4.72478919e-34 2.50000000e-01 2.63545019e-01] [1.09245999e-33 7.50000000e-01 2.36454981e-01] [5.00000000e-01 2.50000000e-01 7.36454981e-01] [5.00000000e-01 7.50000000e-01 7.63545019e-01] [7.36454981e-01 7.53449337e-34 7.50000000e-01] [7.63545019e-01 8.33171433e-34 2.50000000e-01] [2.63545019e-01 5.00000000e-01 7.50000000e-01] [2.36454981e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 7.36454981e-01 0.00000000e+00] [2.50000000e-01 7.63545019e-01 0.00000000e+00] [7.50000000e-01 2.63545019e-01 5.00000000e-01] [2.50000000e-01 2.36454981e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 7.36454981e-01] [0.00000000e+00 2.50000000e-01 7.63545019e-01] [5.00000000e-01 7.50000000e-01 2.63545019e-01] [5.00000000e-01 2.50000000e-01 2.36454981e-01] [3.63986291e-01 6.26571160e-01 8.90669473e-01] [1.36013709e-01 3.73428840e-01 3.90669473e-01] [6.36013709e-01 1.26571160e-01 6.09330527e-01] [8.63986291e-01 8.73428840e-01 1.09330527e-01] [8.90669473e-01 3.63986291e-01 6.26571160e-01] [3.90669473e-01 1.36013709e-01 3.73428840e-01] [6.09330527e-01 6.36013709e-01 1.26571160e-01] [1.09330527e-01 8.63986291e-01 8.73428840e-01] [6.26571160e-01 8.90669473e-01 3.63986291e-01] [3.73428840e-01 3.90669473e-01 1.36013709e-01] [1.26571160e-01 6.09330527e-01 6.36013709e-01] [8.73428840e-01 1.09330527e-01 8.63986291e-01] [8.63986291e-01 1.26571160e-01 3.90669473e-01] [6.36013709e-01 8.73428840e-01 8.90669473e-01] [1.36013709e-01 6.26571160e-01 1.09330527e-01] [3.63986291e-01 3.73428840e-01 6.09330527e-01] [3.90669473e-01 8.63986291e-01 1.26571160e-01] [8.90669473e-01 6.36013709e-01 8.73428840e-01] [1.09330527e-01 1.36013709e-01 6.26571160e-01] [6.09330527e-01 3.63986291e-01 3.73428840e-01] [1.26571160e-01 3.90669473e-01 8.63986291e-01] [8.73428840e-01 8.90669473e-01 6.36013709e-01] [6.26571160e-01 1.09330527e-01 1.36013709e-01] [3.73428840e-01 6.09330527e-01 3.63986291e-01] [6.36013709e-01 3.73428840e-01 1.09330527e-01] [8.63986291e-01 6.26571160e-01 6.09330527e-01] [3.63986291e-01 8.73428840e-01 3.90669473e-01] [1.36013709e-01 1.26571160e-01 8.90669473e-01] [1.09330527e-01 6.36013709e-01 3.73428840e-01] [6.09330527e-01 8.63986291e-01 6.26571160e-01] [3.90669473e-01 3.63986291e-01 8.73428840e-01] [8.90669473e-01 1.36013709e-01 1.26571160e-01] [3.73428840e-01 1.09330527e-01 6.36013709e-01] [6.26571160e-01 6.09330527e-01 8.63986291e-01] [8.73428840e-01 3.90669473e-01 3.63986291e-01] [1.26571160e-01 8.90669473e-01 1.36013709e-01] [1.36013709e-01 8.73428840e-01 6.09330527e-01] [3.63986291e-01 1.26571160e-01 1.09330527e-01] [8.63986291e-01 3.73428840e-01 8.90669473e-01] [6.36013709e-01 6.26571160e-01 3.90669473e-01] [6.09330527e-01 1.36013709e-01 8.73428840e-01] [1.09330527e-01 3.63986291e-01 1.26571160e-01] [8.90669473e-01 8.63986291e-01 3.73428840e-01] [3.90669473e-01 6.36013709e-01 6.26571160e-01] [8.73428840e-01 6.09330527e-01 1.36013709e-01] [1.26571160e-01 1.09330527e-01 3.63986291e-01] [3.73428840e-01 8.90669473e-01 8.63986291e-01] [6.26571160e-01 3.90669473e-01 6.36013709e-01]] cellpar = Cell([[10.762221473834648, -4.215349608534232e-37, -1.153703697857664e-84], [6.76129256266633e-38, 10.762221473834646, -4.3236754503648345e-64], [4.078981050904766e-101, -2.9455243015640746e-47, 10.762221473834648]]) forces = [[ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 9.08245399e-009 -2.87418347e-031 -9.62086723e-094] [-9.08245399e-009 -3.53745657e-031 3.53745657e-031] [-9.08245399e-009 5.30618486e-031 2.43200139e-031] [ 9.08245399e-009 1.76872829e-031 3.53745657e-031] [ 1.41498263e-030 9.08245399e-009 1.42603718e-030] [ 1.41498263e-030 -9.08245399e-009 -3.53745657e-031] [ 7.07491315e-031 -9.08245399e-009 3.64883620e-073] [ 7.07491315e-031 9.08245399e-009 7.07491315e-031] [ 1.41498263e-030 1.06123697e-030 9.08245399e-009] [-4.42182072e-031 1.06123697e-030 -9.08245399e-009] [-3.53745657e-031 7.07491315e-031 -9.08245399e-009] [ 2.77797884e-069 4.42182072e-031 9.08245399e-009] [-9.08245399e-009 -1.76872829e-031 -1.76872829e-031] [ 9.08245399e-009 -1.76872829e-031 -7.07491315e-031] [ 9.08245399e-009 1.76872829e-031 1.76872829e-031] [-9.08245399e-009 -1.76872829e-031 9.80739418e-094] [ 6.19054900e-031 -9.08245399e-009 3.53745657e-031] [-7.07491315e-031 9.08245399e-009 3.53745657e-031] [ 5.70599005e-047 9.08245399e-009 -3.64883620e-073] [ 7.07491315e-031 -9.08245399e-009 7.07491315e-031] [-2.65309243e-031 1.76872829e-031 -9.08245399e-009] [ 3.53745657e-031 -7.07491315e-031 9.08245399e-009] [ 3.44233371e-110 -2.48578688e-056 9.08245399e-009] [ 7.07491315e-031 6.63273107e-031 -9.08245399e-009] [-2.38655282e-009 8.79330002e-009 -1.06505167e-009] [ 2.38655282e-009 -8.79330002e-009 -1.06505167e-009] [ 2.38655282e-009 8.79330002e-009 1.06505167e-009] [-2.38655282e-009 -8.79330002e-009 1.06505167e-009] [-1.06505167e-009 -2.38655282e-009 8.79330002e-009] [-1.06505167e-009 2.38655282e-009 -8.79330002e-009] [ 1.06505167e-009 2.38655282e-009 8.79330002e-009] [ 1.06505167e-009 -2.38655282e-009 -8.79330002e-009] [ 8.79330002e-009 -1.06505167e-009 -2.38655282e-009] [-8.79330002e-009 -1.06505167e-009 2.38655282e-009] [ 8.79330002e-009 1.06505167e-009 2.38655282e-009] [-8.79330002e-009 1.06505167e-009 -2.38655282e-009] [-2.38655282e-009 8.79330002e-009 -1.06505167e-009] [ 2.38655282e-009 -8.79330002e-009 -1.06505167e-009] [ 2.38655282e-009 8.79330002e-009 1.06505167e-009] [-2.38655282e-009 -8.79330002e-009 1.06505167e-009] [-1.06505167e-009 -2.38655282e-009 8.79330002e-009] [-1.06505167e-009 2.38655282e-009 -8.79330002e-009] [ 1.06505167e-009 2.38655282e-009 8.79330002e-009] [ 1.06505167e-009 -2.38655282e-009 -8.79330002e-009] [ 8.79330002e-009 -1.06505167e-009 -2.38655282e-009] [-8.79330002e-009 -1.06505167e-009 2.38655282e-009] [ 8.79330002e-009 1.06505167e-009 2.38655282e-009] [-8.79330002e-009 1.06505167e-009 -2.38655282e-009] [ 2.38655282e-009 -8.79330002e-009 1.06505167e-009] [-2.38655282e-009 8.79330002e-009 1.06505167e-009] [-2.38655282e-009 -8.79330002e-009 -1.06505167e-009] [ 2.38655282e-009 8.79330002e-009 -1.06505167e-009] [ 1.06505167e-009 2.38655282e-009 -8.79330002e-009] [ 1.06505167e-009 -2.38655282e-009 8.79330002e-009] [-1.06505167e-009 -2.38655282e-009 -8.79330002e-009] [-1.06505167e-009 2.38655282e-009 8.79330002e-009] [-8.79330002e-009 1.06505167e-009 2.38655282e-009] [ 8.79330002e-009 1.06505167e-009 -2.38655282e-009] [-8.79330002e-009 -1.06505167e-009 -2.38655282e-009] [ 8.79330002e-009 -1.06505167e-009 2.38655282e-009] [ 2.38655282e-009 -8.79330002e-009 1.06505167e-009] [-2.38655282e-009 8.79330002e-009 1.06505167e-009] [-2.38655282e-009 -8.79330002e-009 -1.06505167e-009] [ 2.38655282e-009 8.79330002e-009 -1.06505167e-009] [ 1.06505167e-009 2.38655282e-009 -8.79330002e-009] [ 1.06505167e-009 -2.38655282e-009 8.79330002e-009] [-1.06505167e-009 -2.38655282e-009 -8.79330002e-009] [-1.06505167e-009 2.38655282e-009 8.79330002e-009] [-8.79330002e-009 1.06505167e-009 2.38655282e-009] [ 8.79330002e-009 1.06505167e-009 -2.38655282e-009] [-8.79330002e-009 -1.06505167e-009 -2.38655282e-009] [ 8.79330002e-009 -1.06505167e-009 2.38655282e-009]] stress = [-4.83598967e-010 -4.83598967e-010 -4.83598967e-010 -7.13099288e-073 -2.35762298e-111 -7.99442829e-064] energy per atom = -7.152180838794069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0