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_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_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 12:05:47 -599.450561 1.330731 BFGS: 1 12:05:47 -600.574300 1.333058 BFGS: 2 12:05:47 -602.775209 1.333092 BFGS: 3 12:05:47 -604.199760 1.326924 BFGS: 4 12:05:47 -605.056421 1.314964 BFGS: 5 12:05:47 -605.532396 1.297860 BFGS: 6 12:05:47 -605.789372 1.276394 BFGS: 7 12:05:47 -605.951429 1.251612 BFGS: 8 12:05:47 -606.088613 1.224923 BFGS: 9 12:05:48 -606.224906 1.197529 BFGS: 10 12:05:48 -606.365007 1.170156 BFGS: 11 12:05:48 -606.508508 1.143223 BFGS: 12 12:05:48 -606.654084 1.116977 BFGS: 13 12:05:48 -606.800561 1.091546 BFGS: 14 12:05:48 -606.947135 1.066981 BFGS: 15 12:05:48 -607.093331 1.043278 BFGS: 16 12:05:48 -607.238917 1.020398 BFGS: 17 12:05:48 -607.383806 0.998283 BFGS: 18 12:05:48 -607.527989 0.976871 BFGS: 19 12:05:48 -607.671493 0.956094 BFGS: 20 12:05:48 -607.814352 0.935889 BFGS: 21 12:05:48 -607.956594 0.916196 BFGS: 22 12:05:48 -608.098234 0.896962 BFGS: 23 12:05:48 -608.239272 0.878137 BFGS: 24 12:05:48 -608.379690 0.859676 BFGS: 25 12:05:48 -608.519458 0.841537 BFGS: 26 12:05:48 -608.658532 0.823685 BFGS: 27 12:05:49 -608.796855 0.806086 BFGS: 28 12:05:49 -608.934362 0.788709 BFGS: 29 12:05:49 -609.070979 0.771526 BFGS: 30 12:05:49 -609.206624 0.754511 BFGS: 31 12:05:49 -609.341210 0.737641 BFGS: 32 12:05:49 -609.474647 0.720894 BFGS: 33 12:05:49 -609.606842 0.704249 BFGS: 34 12:05:49 -609.737698 0.687689 BFGS: 35 12:05:49 -609.867119 0.671195 BFGS: 36 12:05:49 -609.995008 0.654753 BFGS: 37 12:05:49 -610.121269 0.638346 BFGS: 38 12:05:49 -610.245808 0.621963 BFGS: 39 12:05:49 -610.368530 0.605590 BFGS: 40 12:05:49 -610.489346 0.589215 BFGS: 41 12:05:49 -610.608167 0.572829 BFGS: 42 12:05:49 -610.724909 0.556421 BFGS: 43 12:05:49 -610.839489 0.539981 BFGS: 44 12:05:50 -610.951828 0.523502 BFGS: 45 12:05:50 -611.061851 0.506975 BFGS: 46 12:05:50 -611.169485 0.490392 BFGS: 47 12:05:50 -611.274662 0.473747 BFGS: 48 12:05:50 -611.377316 0.457033 BFGS: 49 12:05:50 -611.477382 0.440243 BFGS: 50 12:05:50 -611.574801 0.423369 BFGS: 51 12:05:50 -611.669514 0.406405 BFGS: 52 12:05:50 -611.761463 0.389344 BFGS: 53 12:05:50 -611.850594 0.372179 BFGS: 54 12:05:50 -611.936852 0.354902 BFGS: 55 12:05:50 -612.020183 0.337504 BFGS: 56 12:05:50 -612.100533 0.319978 BFGS: 57 12:05:50 -612.177845 0.302312 BFGS: 58 12:05:50 -612.252064 0.284498 BFGS: 59 12:05:51 -612.323129 0.266523 BFGS: 60 12:05:51 -612.390975 0.248377 BFGS: 61 12:05:51 -612.455536 0.230047 BFGS: 62 12:05:51 -612.516736 0.211518 BFGS: 63 12:05:51 -612.574493 0.192777 BFGS: 64 12:05:51 -612.628715 0.173809 BFGS: 65 12:05:51 -612.679301 0.154601 BFGS: 66 12:05:51 -612.726134 0.138988 BFGS: 67 12:05:51 -612.769084 0.128766 BFGS: 68 12:05:51 -612.808001 0.118155 BFGS: 69 12:05:51 -612.842713 0.107091 BFGS: 70 12:05:51 -612.873025 0.095498 BFGS: 71 12:05:51 -612.898706 0.083286 BFGS: 72 12:05:51 -612.919491 0.070343 BFGS: 73 12:05:51 -612.935069 0.056534 BFGS: 74 12:05:51 -612.945097 0.041694 BFGS: 75 12:05:52 -612.948286 0.034611 BFGS: 76 12:05:52 -612.952157 0.028356 BFGS: 77 12:05:52 -612.955595 0.018582 BFGS: 78 12:05:52 -612.956429 0.013238 BFGS: 79 12:05:52 -612.956319 0.010759 BFGS: 80 12:05:52 -612.956313 0.010898 BFGS: 81 12:05:52 -612.956448 0.008876 BFGS: 82 12:05:52 -612.956739 0.007288 BFGS: 83 12:05:52 -612.957054 0.005004 BFGS: 84 12:05:52 -612.957221 0.002808 BFGS: 85 12:05:52 -612.957261 0.001483 BFGS: 86 12:05:52 -612.957257 0.001189 BFGS: 87 12:05:52 -612.957248 0.000851 BFGS: 88 12:05:52 -612.957244 0.000461 BFGS: 89 12:05:52 -612.957248 0.000273 BFGS: 90 12:05:52 -612.957255 0.000084 BFGS: 91 12:05:52 -612.957257 0.000012 BFGS: 92 12:05:53 -612.957258 0.000001 BFGS: 93 12:05:53 -612.957258 0.000000 BFGS: 94 12:05:53 -612.957258 0.000000 BFGS: 95 12:05:53 -612.957258 0.000000 Minimization converged after 95 steps. Maximum force component: 8.851421745019832e-10 eV/Angstrom Maximum stress component: 4.416987664263961e-11 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+000 0.00000000e+000 0.00000000e+000] [5.00000000e-001 1.36845553e-048 5.00000000e-001] [3.84575296e-054 5.00000000e-001 5.00000000e-001] [5.00000000e-001 5.00000000e-001 0.00000000e+000] [5.00000000e-001 5.00000000e-001 5.00000000e-001] [3.84575296e-054 5.00000000e-001 0.00000000e+000] [5.00000000e-001 2.88073132e-149 1.05254838e-101] [8.42038707e-101 1.36845553e-048 5.00000000e-001] [2.58637982e-001 0.00000000e+000 2.50000000e-001] [2.41362018e-001 0.00000000e+000 7.50000000e-001] [7.41362018e-001 5.00000000e-001 2.50000000e-001] [7.58637982e-001 5.00000000e-001 7.50000000e-001] [2.50000000e-001 2.58637982e-001 0.00000000e+000] [7.50000000e-001 2.41362018e-001 0.00000000e+000] [2.50000000e-001 7.41362018e-001 5.00000000e-001] [7.50000000e-001 7.58637982e-001 5.00000000e-001] [0.00000000e+000 2.50000000e-001 2.58637982e-001] [0.00000000e+000 7.50000000e-001 2.41362018e-001] [5.00000000e-001 2.50000000e-001 7.41362018e-001] [5.00000000e-001 7.50000000e-001 7.58637982e-001] [7.41362018e-001 2.40949306e-033 7.50000000e-001] [7.58637982e-001 6.20689046e-034 2.50000000e-001] [2.58637982e-001 5.00000000e-001 7.50000000e-001] [2.41362018e-001 5.00000000e-001 2.50000000e-001] [7.50000000e-001 7.41362018e-001 1.36155699e-033] [2.50000000e-001 7.58637982e-001 1.11314454e-033] [7.50000000e-001 2.58637982e-001 5.00000000e-001] [2.50000000e-001 2.41362018e-001 5.00000000e-001] [2.96353414e-033 7.50000000e-001 7.41362018e-001] [3.32867221e-033 2.50000000e-001 7.58637982e-001] [5.00000000e-001 7.50000000e-001 2.58637982e-001] [5.00000000e-001 2.50000000e-001 2.41362018e-001] [3.61145142e-001 6.26155061e-001 8.89909861e-001] [1.38854858e-001 3.73844939e-001 3.89909861e-001] [6.38854858e-001 1.26155061e-001 6.10090139e-001] [8.61145142e-001 8.73844939e-001 1.10090139e-001] [8.89909861e-001 3.61145142e-001 6.26155061e-001] [3.89909861e-001 1.38854858e-001 3.73844939e-001] [6.10090139e-001 6.38854858e-001 1.26155061e-001] [1.10090139e-001 8.61145142e-001 8.73844939e-001] [6.26155061e-001 8.89909861e-001 3.61145142e-001] [3.73844939e-001 3.89909861e-001 1.38854858e-001] [1.26155061e-001 6.10090139e-001 6.38854858e-001] [8.73844939e-001 1.10090139e-001 8.61145142e-001] [8.61145142e-001 1.26155061e-001 3.89909861e-001] [6.38854858e-001 8.73844939e-001 8.89909861e-001] [1.38854858e-001 6.26155061e-001 1.10090139e-001] [3.61145142e-001 3.73844939e-001 6.10090139e-001] [3.89909861e-001 8.61145142e-001 1.26155061e-001] [8.89909861e-001 6.38854858e-001 8.73844939e-001] [1.10090139e-001 1.38854858e-001 6.26155061e-001] [6.10090139e-001 3.61145142e-001 3.73844939e-001] [1.26155061e-001 3.89909861e-001 8.61145142e-001] [8.73844939e-001 8.89909861e-001 6.38854858e-001] [6.26155061e-001 1.10090139e-001 1.38854858e-001] [3.73844939e-001 6.10090139e-001 3.61145142e-001] [6.38854858e-001 3.73844939e-001 1.10090139e-001] [8.61145142e-001 6.26155061e-001 6.10090139e-001] [3.61145142e-001 8.73844939e-001 3.89909861e-001] [1.38854858e-001 1.26155061e-001 8.89909861e-001] [1.10090139e-001 6.38854858e-001 3.73844939e-001] [6.10090139e-001 8.61145142e-001 6.26155061e-001] [3.89909861e-001 3.61145142e-001 8.73844939e-001] [8.89909861e-001 1.38854858e-001 1.26155061e-001] [3.73844939e-001 1.10090139e-001 6.38854858e-001] [6.26155061e-001 6.10090139e-001 8.61145142e-001] [8.73844939e-001 3.89909861e-001 3.61145142e-001] [1.26155061e-001 8.89909861e-001 1.38854858e-001] [1.38854858e-001 8.73844939e-001 6.10090139e-001] [3.61145142e-001 1.26155061e-001 1.10090139e-001] [8.61145142e-001 3.73844939e-001 8.89909861e-001] [6.38854858e-001 6.26155061e-001 3.89909861e-001] [6.10090139e-001 1.38854858e-001 8.73844939e-001] [1.10090139e-001 3.61145142e-001 1.26155061e-001] [8.89909861e-001 8.61145142e-001 3.73844939e-001] [3.89909861e-001 6.38854858e-001 6.26155061e-001] [8.73844939e-001 6.10090139e-001 1.38854858e-001] [1.26155061e-001 1.10090139e-001 3.61145142e-001] [3.73844939e-001 8.89909861e-001 8.61145142e-001] [6.26155061e-001 3.89909861e-001 6.38854858e-001]] cellpar = Cell([[10.85923848369659, 5.1026278360439494e-37, 1.3965438575526276e-84], [4.807707141483115e-37, 10.859238483696588, -2.031499568269386e-64], [-7.658114902106371e-101, -2.9720769943244114e-47, 10.85923848369659]]) 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] [-6.13201490e-10 9.36953139e-31 -9.63884130e-95] [ 6.13201490e-10 7.13869058e-31 1.24927085e-30] [ 6.13201490e-10 -3.56934529e-31 -3.56934529e-31] [-6.13201490e-10 5.35401794e-31 -7.13869058e-31] [ 7.13869058e-31 -6.13201490e-10 3.56934529e-31] [ 1.42773812e-30 6.13201490e-10 -3.56934529e-31] [-3.56934529e-31 6.13201490e-10 -1.14715094e-74] [ 7.13869058e-31 -6.13201490e-10 -1.78467265e-31] [ 1.07080359e-30 1.67827794e-57 -6.13201490e-10] [-1.78467265e-31 1.42773812e-30 6.13201490e-10] [ 8.92336323e-32 -3.56934529e-31 6.13201490e-10] [-1.78467265e-31 7.13869058e-31 -6.13201490e-10] [ 6.13201490e-10 8.03102691e-31 3.56934529e-31] [-6.13201490e-10 -3.56934529e-31 -7.21829197e-95] [-6.13201490e-10 -2.53758142e-31 3.56934529e-31] [ 6.13201490e-10 -5.35401794e-31 -7.13869058e-31] [ 3.56934529e-31 6.13201490e-10 -7.13869058e-31] [ 6.74829344e-31 -6.13201490e-10 3.56934529e-31] [-3.56934529e-31 -6.13201490e-10 1.07080359e-30] [ 2.71482497e-47 6.13201490e-10 -1.14715094e-74] [ 1.78467265e-31 3.56934529e-31 6.13201490e-10] [-2.67700897e-31 7.13869058e-31 -6.13201490e-10] [ 6.24635426e-31 -3.56934529e-31 -6.13201490e-10] [-8.92336323e-32 -1.67827794e-57 6.13201490e-10] [ 2.08816147e-10 8.85142175e-10 -2.97809091e-10] [-2.08816147e-10 -8.85142175e-10 -2.97809091e-10] [-2.08816147e-10 8.85142175e-10 2.97809091e-10] [ 2.08816147e-10 -8.85142175e-10 2.97809091e-10] [-2.97809091e-10 2.08816147e-10 8.85142175e-10] [-2.97809091e-10 -2.08816147e-10 -8.85142175e-10] [ 2.97809091e-10 -2.08816147e-10 8.85142175e-10] [ 2.97809091e-10 2.08816147e-10 -8.85142175e-10] [ 8.85142175e-10 -2.97809091e-10 2.08816147e-10] [-8.85142175e-10 -2.97809091e-10 -2.08816147e-10] [ 8.85142175e-10 2.97809091e-10 -2.08816147e-10] [-8.85142175e-10 2.97809091e-10 2.08816147e-10] [ 2.08816147e-10 8.85142175e-10 -2.97809091e-10] [-2.08816147e-10 -8.85142175e-10 -2.97809091e-10] [-2.08816147e-10 8.85142175e-10 2.97809091e-10] [ 2.08816147e-10 -8.85142175e-10 2.97809091e-10] [-2.97809091e-10 2.08816147e-10 8.85142175e-10] [-2.97809091e-10 -2.08816147e-10 -8.85142175e-10] [ 2.97809091e-10 -2.08816147e-10 8.85142175e-10] [ 2.97809091e-10 2.08816147e-10 -8.85142175e-10] [ 8.85142175e-10 -2.97809091e-10 2.08816147e-10] [-8.85142175e-10 -2.97809091e-10 -2.08816147e-10] [ 8.85142175e-10 2.97809091e-10 -2.08816147e-10] [-8.85142175e-10 2.97809091e-10 2.08816147e-10] [-2.08816147e-10 -8.85142175e-10 2.97809091e-10] [ 2.08816147e-10 8.85142175e-10 2.97809091e-10] [ 2.08816147e-10 -8.85142175e-10 -2.97809091e-10] [-2.08816147e-10 8.85142175e-10 -2.97809091e-10] [ 2.97809091e-10 -2.08816147e-10 -8.85142175e-10] [ 2.97809091e-10 2.08816147e-10 8.85142175e-10] [-2.97809091e-10 2.08816147e-10 -8.85142175e-10] [-2.97809091e-10 -2.08816147e-10 8.85142175e-10] [-8.85142175e-10 2.97809091e-10 -2.08816147e-10] [ 8.85142175e-10 2.97809091e-10 2.08816147e-10] [-8.85142175e-10 -2.97809091e-10 2.08816147e-10] [ 8.85142175e-10 -2.97809091e-10 -2.08816147e-10] [-2.08816147e-10 -8.85142175e-10 2.97809091e-10] [ 2.08816147e-10 8.85142175e-10 2.97809091e-10] [ 2.08816147e-10 -8.85142175e-10 -2.97809091e-10] [-2.08816147e-10 8.85142175e-10 -2.97809091e-10] [ 2.97809091e-10 -2.08816147e-10 -8.85142175e-10] [ 2.97809091e-10 2.08816147e-10 8.85142175e-10] [-2.97809091e-10 2.08816147e-10 -8.85142175e-10] [-2.97809091e-10 -2.08816147e-10 8.85142175e-10] [-8.85142175e-10 2.97809091e-10 -2.08816147e-10] [ 8.85142175e-10 2.97809091e-10 2.08816147e-10] [-8.85142175e-10 -2.97809091e-10 2.08816147e-10] [ 8.85142175e-10 -2.97809091e-10 -2.08816147e-10]] stress = [ 4.41698766e-11 4.41698766e-11 4.41698766e-11 4.19667800e-75 -2.49977586e-77 -9.13356629e-30] energy per atom = -7.59677029290322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0