element(s): ['Ce', 'O'] AFLOW prototype label: A2B3_mC30_12_3i_a4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.8663', '0.2530892', '0.61954891', '79.6053', '0.1339962', '0.50996273', '0.19205245', '0.85991742', '0.46794939', '0.81356798', '0.62861952', '0.71302964', '0.32443282', '0.97119648', '0.29801406', '0.6255212', '0.97457697', '0.65613994'] model name: Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.8660038 0. 0.49003727] [0.80794755 0. 0.14008258] [0.53205061 0. 0.18643202] [0. 0. 0. ] [0.37138048 0. 0.28697036] [0.67556718 0. 0.02880352] [0.70198594 0. 0.3744788 ] [0.02542303 0. 0.34386006]] spacegroup = 12 cell = [[14.8663, 0, 0], [0, 3.7625, 0], [1.6618155405881, 0, 9.0592404355475]] ========================================= Step Time Energy fmax BFGS: 0 12:30:35 -218.289478 1.610608 BFGS: 1 12:30:35 -218.667241 1.304008 BFGS: 2 12:30:35 -219.291080 0.953178 BFGS: 3 12:30:35 -219.730517 0.931424 BFGS: 4 12:30:35 -220.062705 1.118076 BFGS: 5 12:30:35 -220.343008 1.247458 BFGS: 6 12:30:35 -220.599254 1.192919 BFGS: 7 12:30:35 -220.839580 1.016180 BFGS: 8 12:30:35 -221.063838 0.986835 BFGS: 9 12:30:35 -221.269486 1.012955 BFGS: 10 12:30:35 -221.466758 0.966712 BFGS: 11 12:30:35 -221.675593 0.871161 BFGS: 12 12:30:35 -221.927896 0.974784 BFGS: 13 12:30:35 -222.175859 1.093834 BFGS: 14 12:30:36 -222.389667 1.204005 BFGS: 15 12:30:36 -222.592080 1.105399 BFGS: 16 12:30:36 -222.766002 0.835499 BFGS: 17 12:30:36 -222.898567 0.545997 BFGS: 18 12:30:36 -222.984306 0.500324 BFGS: 19 12:30:36 -223.055078 0.522296 BFGS: 20 12:30:36 -223.153105 0.466377 BFGS: 21 12:30:36 -223.213994 0.454166 BFGS: 22 12:30:36 -223.263052 0.393442 BFGS: 23 12:30:36 -223.310188 0.386408 BFGS: 24 12:30:36 -223.347817 0.335366 BFGS: 25 12:30:36 -223.379460 0.302540 BFGS: 26 12:30:36 -223.407252 0.350955 BFGS: 27 12:30:36 -223.435158 0.364300 BFGS: 28 12:30:36 -223.464008 0.364899 BFGS: 29 12:30:36 -223.494022 0.391562 BFGS: 30 12:30:36 -223.524917 0.424816 BFGS: 31 12:30:36 -223.556279 0.441230 BFGS: 32 12:30:36 -223.587720 0.446013 BFGS: 33 12:30:36 -223.618923 0.445546 BFGS: 34 12:30:36 -223.649659 0.460848 BFGS: 35 12:30:36 -223.679772 0.474447 BFGS: 36 12:30:36 -223.709169 0.486372 BFGS: 37 12:30:36 -223.737803 0.496664 BFGS: 38 12:30:36 -223.765656 0.505362 BFGS: 39 12:30:36 -223.792728 0.512504 BFGS: 40 12:30:36 -223.819031 0.518123 BFGS: 41 12:30:36 -223.844578 0.522238 BFGS: 42 12:30:36 -223.869296 0.524530 BFGS: 43 12:30:36 -223.893483 0.525763 BFGS: 44 12:30:36 -223.916898 0.525384 BFGS: 45 12:30:36 -223.939609 0.523554 BFGS: 46 12:30:37 -223.961632 0.520276 BFGS: 47 12:30:37 -223.982985 0.515568 BFGS: 48 12:30:37 -224.003682 0.509458 BFGS: 49 12:30:37 -224.023740 0.501982 BFGS: 50 12:30:37 -224.043171 0.493192 BFGS: 51 12:30:37 -224.061991 0.483157 BFGS: 52 12:30:37 -224.080217 0.471959 BFGS: 53 12:30:37 -224.097864 0.459701 BFGS: 54 12:30:37 -224.114950 0.446497 BFGS: 55 12:30:37 -224.131493 0.432476 BFGS: 56 12:30:37 -224.147515 0.417777 BFGS: 57 12:30:37 -224.163039 0.402545 BFGS: 58 12:30:37 -224.177582 0.388681 BFGS: 59 12:30:37 -224.191579 0.368571 BFGS: 60 12:30:37 -224.205753 0.349437 BFGS: 61 12:30:37 -224.219676 0.337164 BFGS: 62 12:30:37 -224.233185 0.340874 BFGS: 63 12:30:37 -224.246254 0.344527 BFGS: 64 12:30:37 -224.258923 0.348072 BFGS: 65 12:30:37 -224.271256 0.351492 BFGS: 66 12:30:37 -224.283324 0.354784 BFGS: 67 12:30:37 -224.295197 0.357957 BFGS: 68 12:30:37 -224.306942 0.361022 BFGS: 69 12:30:37 -224.318615 0.363990 BFGS: 70 12:30:37 -224.330266 0.366872 BFGS: 71 12:30:37 -224.341936 0.369674 BFGS: 72 12:30:37 -224.353657 0.372397 BFGS: 73 12:30:37 -224.365448 0.375033 BFGS: 74 12:30:37 -224.377071 0.377602 BFGS: 75 12:30:37 -224.389025 0.380041 BFGS: 76 12:30:37 -224.401466 0.382065 BFGS: 77 12:30:38 -224.414535 0.383745 BFGS: 78 12:30:38 -224.428384 0.385046 BFGS: 79 12:30:38 -224.443147 0.385946 BFGS: 80 12:30:38 -224.459022 0.386419 BFGS: 81 12:30:38 -224.476830 0.386755 BFGS: 82 12:30:38 -224.495649 0.386812 BFGS: 83 12:30:38 -224.515857 0.385942 BFGS: 84 12:30:38 -224.537586 0.400256 BFGS: 85 12:30:38 -224.561001 0.423986 BFGS: 86 12:30:38 -224.586242 0.448142 BFGS: 87 12:30:38 -224.613433 0.472452 BFGS: 88 12:30:38 -224.642679 0.496610 BFGS: 89 12:30:38 -224.674133 0.520270 BFGS: 90 12:30:38 -224.707696 0.542979 BFGS: 91 12:30:38 -224.743465 0.564528 BFGS: 92 12:30:38 -224.781752 0.591417 BFGS: 93 12:30:38 -224.822832 0.609963 BFGS: 94 12:30:38 -224.866134 0.625807 BFGS: 95 12:30:38 -224.911432 0.639092 BFGS: 96 12:30:38 -224.958581 0.649530 BFGS: 97 12:30:38 -225.006088 0.617105 BFGS: 98 12:30:38 -225.052896 0.618034 BFGS: 99 12:30:38 -225.099683 0.624267 BFGS: 100 12:30:38 -225.150778 0.623460 BFGS: 101 12:30:38 -225.202899 0.626556 BFGS: 102 12:30:38 -225.255751 0.621176 BFGS: 103 12:30:38 -225.309375 0.608059 BFGS: 104 12:30:38 -225.363701 0.618170 BFGS: 105 12:30:38 -225.418949 0.627443 BFGS: 106 12:30:38 -225.477839 0.640149 BFGS: 107 12:30:38 -225.541904 0.614748 BFGS: 108 12:30:38 -225.616750 0.620204 BFGS: 109 12:30:39 -225.703484 0.651765 BFGS: 110 12:30:39 -225.799588 0.627169 BFGS: 111 12:30:39 -225.900482 0.556744 BFGS: 112 12:30:39 -226.001366 0.558180 BFGS: 113 12:30:39 -226.110102 0.571115 BFGS: 114 12:30:39 -226.202623 0.576707 BFGS: 115 12:30:39 -226.294252 0.576131 BFGS: 116 12:30:39 -226.383712 0.569232 BFGS: 117 12:30:39 -226.472847 0.555402 BFGS: 118 12:30:39 -226.561371 0.533427 BFGS: 119 12:30:39 -226.649426 0.510555 BFGS: 120 12:30:39 -226.737600 0.520802 BFGS: 121 12:30:39 -226.827027 0.519063 BFGS: 122 12:30:39 -226.919368 0.538322 BFGS: 123 12:30:39 -227.016063 0.581367 BFGS: 124 12:30:39 -227.116404 0.602674 BFGS: 125 12:30:39 -227.216147 0.595411 BFGS: 126 12:30:39 -227.309862 0.563781 BFGS: 127 12:30:39 -227.394712 0.517991 BFGS: 128 12:30:39 -227.470771 0.488821 BFGS: 129 12:30:39 -227.539353 0.481606 BFGS: 130 12:30:39 -227.601942 0.472883 BFGS: 131 12:30:39 -227.659858 0.463055 BFGS: 132 12:30:39 -227.714218 0.452618 BFGS: 133 12:30:39 -227.765993 0.450317 BFGS: 134 12:30:39 -227.816052 0.454323 BFGS: 135 12:30:39 -227.865191 0.456654 BFGS: 136 12:30:39 -227.914122 0.457745 BFGS: 137 12:30:39 -227.963534 0.481912 BFGS: 138 12:30:39 -228.013853 0.501129 BFGS: 139 12:30:39 -228.065493 0.514717 BFGS: 140 12:30:40 -228.118803 0.522030 BFGS: 141 12:30:40 -228.171113 0.522259 BFGS: 142 12:30:40 -228.237262 0.507418 BFGS: 143 12:30:40 -228.294850 0.487059 BFGS: 144 12:30:40 -228.353975 0.494710 BFGS: 145 12:30:40 -228.411328 0.502051 BFGS: 146 12:30:40 -228.467743 0.469514 BFGS: 147 12:30:40 -228.528738 0.444141 BFGS: 148 12:30:40 -228.590378 0.397173 BFGS: 149 12:30:40 -228.644132 0.322895 BFGS: 150 12:30:40 -228.679083 0.283119 BFGS: 151 12:30:40 -228.705826 0.273019 BFGS: 152 12:30:40 -228.726507 0.267178 BFGS: 153 12:30:40 -228.749194 0.288317 BFGS: 154 12:30:40 -228.773975 0.306223 BFGS: 155 12:30:40 -228.796896 0.246522 BFGS: 156 12:30:40 -228.814886 0.179318 BFGS: 157 12:30:40 -228.829300 0.150789 BFGS: 158 12:30:40 -228.841384 0.186407 BFGS: 159 12:30:40 -228.850438 0.194718 BFGS: 160 12:30:40 -228.860922 0.178867 BFGS: 161 12:30:40 -228.871369 0.152998 BFGS: 162 12:30:40 -228.879125 0.115110 BFGS: 163 12:30:40 -228.882940 0.131276 BFGS: 164 12:30:40 -228.884929 0.122422 BFGS: 165 12:30:40 -228.886741 0.096302 BFGS: 166 12:30:40 -228.889337 0.083778 BFGS: 167 12:30:40 -228.892027 0.077601 BFGS: 168 12:30:40 -228.893867 0.047079 BFGS: 169 12:30:40 -228.894873 0.043629 BFGS: 170 12:30:41 -228.895691 0.041590 BFGS: 171 12:30:41 -228.896478 0.039289 BFGS: 172 12:30:41 -228.897092 0.040606 BFGS: 173 12:30:41 -228.897555 0.039007 BFGS: 174 12:30:41 -228.897998 0.039454 BFGS: 175 12:30:41 -228.898475 0.039056 BFGS: 176 12:30:41 -228.898833 0.037446 BFGS: 177 12:30:41 -228.899006 0.035038 BFGS: 178 12:30:41 -228.899121 0.032345 BFGS: 179 12:30:41 -228.899303 0.027854 BFGS: 180 12:30:41 -228.899628 0.020136 BFGS: 181 12:30:41 -228.900054 0.023399 BFGS: 182 12:30:41 -228.900393 0.023648 BFGS: 183 12:30:41 -228.900553 0.015856 BFGS: 184 12:30:41 -228.900610 0.008890 BFGS: 185 12:30:41 -228.900630 0.006014 BFGS: 186 12:30:41 -228.900635 0.006744 BFGS: 187 12:30:41 -228.900640 0.006605 BFGS: 188 12:30:41 -228.900645 0.006170 BFGS: 189 12:30:41 -228.900652 0.005597 BFGS: 190 12:30:41 -228.900660 0.004924 BFGS: 191 12:30:41 -228.900666 0.004575 BFGS: 192 12:30:41 -228.900669 0.005230 BFGS: 193 12:30:41 -228.900669 0.005716 BFGS: 194 12:30:41 -228.900670 0.005922 BFGS: 195 12:30:41 -228.900670 0.005960 BFGS: 196 12:30:41 -228.900670 0.005893 BFGS: 197 12:30:41 -228.900671 0.005705 BFGS: 198 12:30:41 -228.900672 0.005352 BFGS: 199 12:30:41 -228.900670 0.004891 BFGS: 200 12:30:41 -228.900668 0.004594 BFGS: 201 12:30:41 -228.900665 0.004825 BFGS: 202 12:30:41 -228.900661 0.004742 BFGS: 203 12:30:42 -228.900655 0.004293 BFGS: 204 12:30:42 -228.900645 0.003561 BFGS: 205 12:30:42 -228.900634 0.002953 BFGS: 206 12:30:42 -228.900631 0.002942 BFGS: 207 12:30:42 -228.900632 0.002932 BFGS: 208 12:30:42 -228.900633 0.002904 BFGS: 209 12:30:42 -228.900635 0.002848 BFGS: 210 12:30:42 -228.900637 0.002772 BFGS: 211 12:30:42 -228.900640 0.003356 BFGS: 212 12:30:42 -228.900642 0.004938 BFGS: 213 12:30:42 -228.900642 0.006459 BFGS: 214 12:30:42 -228.900636 0.006254 BFGS: 215 12:30:42 -228.900625 0.003475 BFGS: 216 12:30:42 -228.900619 0.000832 BFGS: 217 12:30:42 -228.900619 0.000056 BFGS: 218 12:30:42 -228.900619 0.000008 BFGS: 219 12:30:42 -228.900619 0.000003 BFGS: 220 12:30:42 -228.900619 0.000001 BFGS: 221 12:30:42 -228.900619 0.000000 BFGS: 222 12:30:42 -228.900619 0.000000 Minimization converged after 222 steps. Maximum force component: 5.032904312322037e-09 eV/Angstrom Maximum stress component: 1.565932261909343e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[8.35280581e-01 0.00000000e+00 5.76640181e-01] [1.64719419e-01 1.36049294e-32 4.23359819e-01] [3.35280581e-01 5.00000000e-01 5.76640181e-01] [6.64719419e-01 5.00000000e-01 4.23359819e-01] [8.30707470e-01 6.80246470e-33 8.15020370e-02] [1.69292530e-01 2.72098588e-32 9.18497963e-01] [3.30707470e-01 5.00000000e-01 8.15020370e-02] [6.69292530e-01 5.00000000e-01 9.18497963e-01] [4.95693572e-01 0.00000000e+00 2.54319461e-01] [5.04306428e-01 5.76208775e-32 7.45680539e-01] [9.95693572e-01 5.00000000e-01 2.54319461e-01] [4.30642763e-03 5.00000000e-01 7.45680539e-01] [0.00000000e+00 3.90940152e-48 1.96082315e-16] [5.00000000e-01 5.00000000e-01 2.22457715e-16] [3.22663968e-01 0.00000000e+00 2.17058030e-01] [6.77336032e-01 8.80318962e-32 7.82941970e-01] [8.22663968e-01 5.00000000e-01 2.17058030e-01] [1.77336032e-01 5.00000000e-01 7.82941970e-01] [6.61425656e-01 1.08039145e-32 6.63307378e-02] [3.38574344e-01 3.52127585e-32 9.33669262e-01] [1.61425656e-01 5.00000000e-01 6.63307378e-02] [8.38574344e-01 5.00000000e-01 9.33669262e-01] [6.64090685e-01 0.00000000e+00 5.16428057e-01] [3.35909315e-01 7.20260969e-33 4.83571943e-01] [1.64090685e-01 5.00000000e-01 5.16428057e-01] [8.35909315e-01 5.00000000e-01 4.83571943e-01] [1.54230668e-02 8.00289965e-33 3.55001917e-01] [9.84576933e-01 6.40231972e-33 6.44998083e-01] [5.15423067e-01 5.00000000e-01 3.55001917e-01] [4.84576933e-01 5.00000000e-01 6.44998083e-01]] cellpar = Cell([[12.57089975321013, -9.429106754260328e-17, 2.2375494602613477], [-2.538733234243351e-17, 3.8504642637356357, -2.5090088530669977e-17], [2.7372450908360713, -7.101057046199374e-17, 10.468643974477187]]) forces = [[-1.91185573e-09 4.28346143e-28 2.41056682e-09] [ 1.91185573e-09 -4.28346143e-28 -2.41056682e-09] [-1.91185573e-09 4.28399536e-28 2.41056682e-09] [ 1.91185573e-09 -4.28346143e-28 -2.41056682e-09] [ 2.01439884e-09 -1.97376901e-26 1.27370295e-09] [-2.01439884e-09 1.97376901e-26 -1.27370295e-09] [ 2.01439884e-09 -1.97376901e-26 1.27370295e-09] [-2.01439884e-09 1.97376901e-26 -1.27370295e-09] [-2.63927305e-09 1.62405561e-26 2.33354387e-10] [ 2.63927305e-09 -1.62406510e-26 -2.33354387e-10] [-2.63927305e-09 1.62405561e-26 2.33354387e-10] [ 2.63927305e-09 -1.62407459e-26 -2.33354387e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.30038454e-10 -2.39343923e-26 5.03290431e-09] [ 2.30038454e-10 2.39343923e-26 -5.03290431e-09] [-2.30038454e-10 -2.39343923e-26 5.03290431e-09] [ 2.30038454e-10 2.39344160e-26 -5.03290431e-09] [-2.91470765e-10 1.46158655e-26 -2.50963221e-09] [ 2.91470765e-10 -1.46159129e-26 2.50963221e-09] [-2.91470765e-10 1.46158655e-26 -2.50963221e-09] [ 2.91470765e-10 -1.46159010e-26 2.50963221e-09] [ 7.78320797e-10 -6.55535666e-27 2.80385537e-10] [-7.78320797e-10 6.55535666e-27 -2.80385537e-10] [ 7.78320797e-10 -6.55535666e-27 2.80385537e-10] [-7.78320797e-10 6.55535666e-27 -2.80385537e-10] [ 3.59119270e-10 -1.70420798e-27 -1.31754910e-10] [-3.59119270e-10 1.70416052e-27 1.31754910e-10] [ 3.59119270e-10 -1.70397067e-27 -1.31754910e-10] [-3.59119270e-10 1.70392321e-27 1.31754910e-10]] stress = [-8.55659747e-11 -1.56593226e-10 -1.19085928e-10 -2.68680569e-28 -7.62039157e-12 -4.80316723e-28] energy per atom = -7.56482520826174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0