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 16:35:38 -560.106821 1.878576 BFGS: 1 16:35:39 -560.924643 1.870150 BFGS: 2 16:35:40 -562.184933 1.852755 BFGS: 3 16:35:41 -563.187785 1.833708 BFGS: 4 16:35:42 -563.984208 1.813087 BFGS: 5 16:35:43 -564.617472 1.791037 BFGS: 6 16:35:45 -565.123845 1.767746 BFGS: 7 16:35:46 -565.533295 1.743431 BFGS: 8 16:35:47 -565.870165 1.718324 BFGS: 9 16:35:48 -566.153838 1.692658 BFGS: 10 16:35:49 -566.399388 1.666658 BFGS: 11 16:35:50 -566.618245 1.640529 BFGS: 12 16:35:51 -566.818856 1.614448 BFGS: 13 16:35:52 -567.007309 1.588562 BFGS: 14 16:35:53 -567.187904 1.562987 BFGS: 15 16:35:54 -567.363625 1.537808 BFGS: 16 16:35:56 -567.536513 1.513083 BFGS: 17 16:35:57 -567.707952 1.488849 BFGS: 18 16:35:58 -567.878863 1.465127 BFGS: 19 16:35:58 -568.049853 1.441923 BFGS: 20 16:35:59 -568.221313 1.419231 BFGS: 21 16:36:00 -568.393482 1.397040 BFGS: 22 16:36:01 -568.566498 1.375331 BFGS: 23 16:36:02 -568.740426 1.354083 BFGS: 24 16:36:03 -568.915283 1.333269 BFGS: 25 16:36:04 -569.091052 1.312863 BFGS: 26 16:36:05 -569.267692 1.292838 BFGS: 27 16:36:06 -569.445144 1.273164 BFGS: 28 16:36:06 -569.623339 1.253813 BFGS: 29 16:36:07 -569.802198 1.234758 BFGS: 30 16:36:09 -569.981635 1.215969 BFGS: 31 16:36:09 -570.161560 1.197420 BFGS: 32 16:36:10 -570.341880 1.179084 BFGS: 33 16:36:12 -570.522496 1.160934 BFGS: 34 16:36:13 -570.703307 1.142945 BFGS: 35 16:36:14 -570.884212 1.125092 BFGS: 36 16:36:15 -571.065103 1.107352 BFGS: 37 16:36:15 -571.245872 1.089700 BFGS: 38 16:36:16 -571.426410 1.072113 BFGS: 39 16:36:17 -571.606603 1.054571 BFGS: 40 16:36:18 -571.786335 1.037051 BFGS: 41 16:36:18 -571.965491 1.019532 BFGS: 42 16:36:19 -572.143952 1.001995 BFGS: 43 16:36:20 -572.321596 0.984419 BFGS: 44 16:36:20 -572.498303 0.966787 BFGS: 45 16:36:21 -572.673948 0.949080 BFGS: 46 16:36:21 -572.848408 0.931281 BFGS: 47 16:36:22 -573.021556 0.913373 BFGS: 48 16:36:22 -573.193267 0.895340 BFGS: 49 16:36:23 -573.363414 0.877166 BFGS: 50 16:36:24 -573.531868 0.858837 BFGS: 51 16:36:24 -573.698503 0.840339 BFGS: 52 16:36:25 -573.863191 0.821658 BFGS: 53 16:36:26 -574.025803 0.802782 BFGS: 54 16:36:27 -574.186212 0.783699 BFGS: 55 16:36:27 -574.344290 0.764397 BFGS: 56 16:36:28 -574.499909 0.744865 BFGS: 57 16:36:28 -574.652942 0.725092 BFGS: 58 16:36:28 -574.803261 0.705069 BFGS: 59 16:36:28 -574.950739 0.684786 BFGS: 60 16:36:28 -575.095249 0.664234 BFGS: 61 16:36:29 -575.236664 0.643406 BFGS: 62 16:36:30 -575.374857 0.622292 BFGS: 63 16:36:31 -575.509701 0.600886 BFGS: 64 16:36:31 -575.641069 0.579180 BFGS: 65 16:36:32 -575.768834 0.557167 BFGS: 66 16:36:32 -575.892866 0.534841 BFGS: 67 16:36:33 -576.013038 0.512196 BFGS: 68 16:36:33 -576.129220 0.489225 BFGS: 69 16:36:34 -576.241280 0.465923 BFGS: 70 16:36:35 -576.349088 0.442284 BFGS: 71 16:36:37 -576.452508 0.418304 BFGS: 72 16:36:38 -576.551405 0.393976 BFGS: 73 16:36:39 -576.645641 0.369297 BFGS: 74 16:36:39 -576.735075 0.344261 BFGS: 75 16:36:40 -576.819561 0.318863 BFGS: 76 16:36:41 -576.898952 0.293100 BFGS: 77 16:36:41 -576.973093 0.266967 BFGS: 78 16:36:42 -577.041826 0.240461 BFGS: 79 16:36:43 -577.104985 0.213577 BFGS: 80 16:36:45 -577.162394 0.186312 BFGS: 81 16:36:46 -577.213870 0.158663 BFGS: 82 16:36:47 -577.259213 0.132432 BFGS: 83 16:36:48 -577.298209 0.114098 BFGS: 84 16:36:50 -577.330617 0.095072 BFGS: 85 16:36:51 -577.356163 0.075218 BFGS: 86 16:36:52 -577.374516 0.054294 BFGS: 87 16:36:53 -577.385235 0.031756 BFGS: 88 16:36:53 -577.387579 0.027330 BFGS: 89 16:36:53 -577.388229 0.027607 BFGS: 90 16:36:54 -577.389785 0.018837 BFGS: 91 16:36:54 -577.389908 0.015105 BFGS: 92 16:36:54 -577.389716 0.010717 BFGS: 93 16:36:55 -577.389647 0.006459 BFGS: 94 16:36:56 -577.389652 0.003233 BFGS: 95 16:36:57 -577.389716 0.003133 BFGS: 96 16:36:58 -577.389783 0.002879 BFGS: 97 16:36:59 -577.389831 0.002281 BFGS: 98 16:37:00 -577.389850 0.001281 BFGS: 99 16:37:00 -577.389830 0.000507 BFGS: 100 16:37:01 -577.389812 0.000243 BFGS: 101 16:37:03 -577.389807 0.000178 BFGS: 102 16:37:04 -577.389805 0.000123 BFGS: 103 16:37:05 -577.389806 0.000049 BFGS: 104 16:37:06 -577.389807 0.000013 BFGS: 105 16:37:06 -577.389808 0.000003 BFGS: 106 16:37:08 -577.389808 0.000000 BFGS: 107 16:37:09 -577.389808 0.000000 Minimization converged after 107 steps. Maximum force component: 9.16314542767019e-09 eV/Angstrom Maximum stress component: 4.854700043703982e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [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 1.23459606e-33 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 5.19922887e-34] [7.50000000e-01 2.36454981e-01 1.26909626e-33] [2.50000000e-01 7.36454981e-01 5.00000000e-01] [7.50000000e-01 7.63545019e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 2.63545019e-01] [2.68728682e-34 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 5.41206830e-34 7.50000000e-01] [7.63545019e-01 0.00000000e+00 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] [8.79336548e-34 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([[10.762221473795401, 5.0583390284813264e-37, 1.3844224048135097e-84], [-1.0420355145250997e-36, 10.7622214737954, -6.158886319666169e-63], [1.1180866067299783e-98, -2.9455243015533336e-47, 10.762221473795401]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.16314543e-09 -5.30618486e-31 -1.41498263e-30] [-9.16314543e-09 -4.30675918e-46 1.76872829e-30] [-9.16314543e-09 -3.53745657e-31 -7.07491315e-31] [ 9.16314543e-09 5.30618486e-31 3.53745657e-31] [-7.07491315e-31 9.16314543e-09 -1.76872829e-31] [-7.07491315e-31 -9.16314543e-09 -8.84364143e-31] [-7.07491315e-31 -9.16314543e-09 3.53745657e-31] [-7.07491315e-31 9.16314543e-09 -1.06123697e-30] [ 6.85017566e-68 -7.07491315e-31 9.16314543e-09] [-1.76872829e-31 3.53745657e-31 -9.16314543e-09] [-3.09527450e-31 -7.07491315e-31 -9.16314543e-09] [-9.28582350e-31 1.06123697e-30 9.16314543e-09] [-9.16314543e-09 2.65309243e-31 3.53745657e-31] [ 9.16314543e-09 -1.06123697e-30 -1.76872829e-31] [ 9.16314543e-09 -1.06123697e-30 1.06123697e-30] [-9.16314543e-09 -3.09527450e-31 1.76872829e-30] [-7.07491315e-31 -9.16314543e-09 1.76872829e-31] [ 7.07491315e-31 9.16314543e-09 7.95927729e-31] [ 7.07491315e-31 9.16314543e-09 -1.06123697e-30] [-7.07491315e-31 -9.16314543e-09 7.07491315e-31] [-1.76872829e-31 -8.84364143e-31 -9.16314543e-09] [ 1.10545518e-31 1.06123697e-30 9.16314543e-09] [-8.84364143e-31 -3.53745657e-31 9.16314543e-09] [-1.32654621e-31 -1.76872829e-30 -9.16314543e-09] [-2.47146533e-09 8.84833176e-09 -1.11799420e-09] [ 2.47146533e-09 -8.84833176e-09 -1.11799420e-09] [ 2.47146533e-09 8.84833176e-09 1.11799420e-09] [-2.47146533e-09 -8.84833176e-09 1.11799420e-09] [-1.11799420e-09 -2.47146533e-09 8.84833176e-09] [-1.11799420e-09 2.47146533e-09 -8.84833176e-09] [ 1.11799420e-09 2.47146533e-09 8.84833176e-09] [ 1.11799420e-09 -2.47146533e-09 -8.84833176e-09] [ 8.84833176e-09 -1.11799420e-09 -2.47146533e-09] [-8.84833176e-09 -1.11799420e-09 2.47146533e-09] [ 8.84833176e-09 1.11799420e-09 2.47146533e-09] [-8.84833176e-09 1.11799420e-09 -2.47146533e-09] [-2.47146533e-09 8.84833176e-09 -1.11799420e-09] [ 2.47146533e-09 -8.84833176e-09 -1.11799420e-09] [ 2.47146533e-09 8.84833176e-09 1.11799420e-09] [-2.47146533e-09 -8.84833176e-09 1.11799420e-09] [-1.11799420e-09 -2.47146533e-09 8.84833176e-09] [-1.11799420e-09 2.47146533e-09 -8.84833176e-09] [ 1.11799420e-09 2.47146533e-09 8.84833176e-09] [ 1.11799420e-09 -2.47146533e-09 -8.84833176e-09] [ 8.84833176e-09 -1.11799420e-09 -2.47146533e-09] [-8.84833176e-09 -1.11799420e-09 2.47146533e-09] [ 8.84833176e-09 1.11799420e-09 2.47146533e-09] [-8.84833176e-09 1.11799420e-09 -2.47146533e-09] [ 2.47146533e-09 -8.84833176e-09 1.11799420e-09] [-2.47146533e-09 8.84833176e-09 1.11799420e-09] [-2.47146533e-09 -8.84833176e-09 -1.11799420e-09] [ 2.47146533e-09 8.84833176e-09 -1.11799420e-09] [ 1.11799420e-09 2.47146533e-09 -8.84833176e-09] [ 1.11799420e-09 -2.47146533e-09 8.84833176e-09] [-1.11799420e-09 -2.47146533e-09 -8.84833176e-09] [-1.11799420e-09 2.47146533e-09 8.84833176e-09] [-8.84833176e-09 1.11799420e-09 2.47146533e-09] [ 8.84833176e-09 1.11799420e-09 -2.47146533e-09] [-8.84833176e-09 -1.11799420e-09 -2.47146533e-09] [ 8.84833176e-09 -1.11799420e-09 2.47146533e-09] [ 2.47146533e-09 -8.84833176e-09 1.11799420e-09] [-2.47146533e-09 8.84833176e-09 1.11799420e-09] [-2.47146533e-09 -8.84833176e-09 -1.11799420e-09] [ 2.47146533e-09 8.84833176e-09 -1.11799420e-09] [ 1.11799420e-09 2.47146533e-09 -8.84833176e-09] [ 1.11799420e-09 -2.47146533e-09 8.84833176e-09] [-1.11799420e-09 -2.47146533e-09 -8.84833176e-09] [-1.11799420e-09 2.47146533e-09 8.84833176e-09] [-8.84833176e-09 1.11799420e-09 2.47146533e-09] [ 8.84833176e-09 1.11799420e-09 -2.47146533e-09] [-8.84833176e-09 -1.11799420e-09 -2.47146533e-09] [ 8.84833176e-09 -1.11799420e-09 2.47146533e-09]] stress = [-4.85470004e-010 -4.85470004e-010 -4.85470004e-010 1.18696509e-072 -1.93077104e-109 -5.87968638e-062] energy per atom = -7.152180838833942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0