element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC4_cF24_216_a_b_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4021', '0.11403545'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.11403545 0.11403545 0.11403545]] spacegroup = 216 cell = [[7.4021, 0, 0], [0, 7.4021, 0], [0, 0, 7.4021]] ========================================= Step Time Energy fmax BFGS: 0 11:13:35 86.559346 13.7831 BFGS: 1 11:13:36 75.688189 12.6510 BFGS: 2 11:13:36 65.749786 11.2867 BFGS: 3 11:13:36 56.806199 9.9135 BFGS: 4 11:13:36 48.827550 8.7815 BFGS: 5 11:13:36 41.763393 7.8249 BFGS: 6 11:13:36 35.333760 7.3180 BFGS: 7 11:13:36 29.238587 7.1913 BFGS: 8 11:13:36 23.296648 7.1086 BFGS: 9 11:13:36 17.645021 6.5477 BFGS: 10 11:13:36 12.394638 5.6017 BFGS: 11 11:13:36 8.453113 3.8373 BFGS: 12 11:13:36 5.919198 2.1980 BFGS: 13 11:13:36 4.781378 2.2722 BFGS: 14 11:13:36 4.335248 2.2769 BFGS: 15 11:13:36 4.042195 2.2626 BFGS: 16 11:13:37 3.782766 2.2429 BFGS: 17 11:13:37 3.528590 2.2215 BFGS: 18 11:13:37 3.272344 2.1997 BFGS: 19 11:13:37 3.012258 2.1778 BFGS: 20 11:13:37 2.748186 2.1561 BFGS: 21 11:13:37 2.480479 2.1347 BFGS: 22 11:13:37 2.209620 2.1136 BFGS: 23 11:13:37 1.936106 2.0927 BFGS: 24 11:13:37 1.660410 2.0721 BFGS: 25 11:13:37 1.382978 2.0518 BFGS: 26 11:13:37 1.104223 2.0316 BFGS: 27 11:13:37 0.824531 2.0116 BFGS: 28 11:13:37 0.544268 1.9918 BFGS: 29 11:13:37 0.263779 1.9722 BFGS: 30 11:13:37 -0.016608 1.9526 BFGS: 31 11:13:37 -0.296583 1.9332 BFGS: 32 11:13:38 -0.575849 1.9139 BFGS: 33 11:13:38 -0.854126 1.8946 BFGS: 34 11:13:38 -1.131149 1.8753 BFGS: 35 11:13:38 -1.406671 1.8561 BFGS: 36 11:13:38 -1.680459 1.8370 BFGS: 37 11:13:38 -1.952299 1.8178 BFGS: 38 11:13:38 -2.221992 1.7987 BFGS: 39 11:13:38 -2.489357 1.7795 BFGS: 40 11:13:38 -2.754231 1.7604 BFGS: 41 11:13:38 -3.016467 1.7413 BFGS: 42 11:13:38 -3.275934 1.7221 BFGS: 43 11:13:38 -3.532518 1.7030 BFGS: 44 11:13:38 -3.786120 1.6838 BFGS: 45 11:13:38 -4.036657 1.6646 BFGS: 46 11:13:38 -4.284058 1.6455 BFGS: 47 11:13:39 -4.528266 1.6263 BFGS: 48 11:13:39 -4.769238 1.6071 BFGS: 49 11:13:39 -5.006940 1.5880 BFGS: 50 11:13:39 -5.241349 1.5688 BFGS: 51 11:13:39 -5.472452 1.5497 BFGS: 52 11:13:39 -5.700244 1.5306 BFGS: 53 11:13:39 -5.924727 1.5115 BFGS: 54 11:13:39 -6.145910 1.4924 BFGS: 55 11:13:39 -6.363807 1.4734 BFGS: 56 11:13:39 -6.578437 1.4544 BFGS: 57 11:13:39 -6.789822 1.4355 BFGS: 58 11:13:39 -6.997990 1.4166 BFGS: 59 11:13:39 -7.202970 1.3978 BFGS: 60 11:13:39 -7.404794 1.3791 BFGS: 61 11:13:39 -7.603496 1.3604 BFGS: 62 11:13:39 -7.799112 1.3419 BFGS: 63 11:13:39 -7.991678 1.3234 BFGS: 64 11:13:39 -8.181230 1.3050 BFGS: 65 11:13:39 -8.367808 1.2867 BFGS: 66 11:13:39 -8.551447 1.2685 BFGS: 67 11:13:40 -8.732186 1.2504 BFGS: 68 11:13:40 -8.910063 1.2324 BFGS: 69 11:13:40 -9.085113 1.2146 BFGS: 70 11:13:40 -9.257375 1.1968 BFGS: 71 11:13:40 -9.426883 1.1792 BFGS: 72 11:13:40 -9.593673 1.1617 BFGS: 73 11:13:40 -9.757780 1.1443 BFGS: 74 11:13:40 -9.919238 1.1270 BFGS: 75 11:13:40 -10.078079 1.1099 BFGS: 76 11:13:40 -10.234336 1.0929 BFGS: 77 11:13:40 -10.388042 1.0760 BFGS: 78 11:13:40 -10.539226 1.0593 BFGS: 79 11:13:40 -10.687920 1.0426 BFGS: 80 11:13:40 -10.834153 1.0261 BFGS: 81 11:13:40 -10.977954 1.0098 BFGS: 82 11:13:40 -11.119352 0.9936 BFGS: 83 11:13:40 -11.258375 0.9775 BFGS: 84 11:13:40 -11.395050 0.9615 BFGS: 85 11:13:40 -11.529405 0.9457 BFGS: 86 11:13:40 -11.661467 0.9300 BFGS: 87 11:13:41 -11.791261 0.9145 BFGS: 88 11:13:41 -11.918813 0.8991 BFGS: 89 11:13:41 -12.044149 0.8839 BFGS: 90 11:13:41 -12.167295 0.8687 BFGS: 91 11:13:41 -12.288276 0.8538 BFGS: 92 11:13:41 -12.407116 0.8390 BFGS: 93 11:13:41 -12.523840 0.8243 BFGS: 94 11:13:41 -12.638474 0.8097 BFGS: 95 11:13:41 -12.751040 0.7954 BFGS: 96 11:13:41 -12.861564 0.7811 BFGS: 97 11:13:41 -12.970069 0.7670 BFGS: 98 11:13:41 -13.076581 0.7531 BFGS: 99 11:13:41 -13.181122 0.7393 BFGS: 100 11:13:41 -13.283718 0.7257 BFGS: 101 11:13:41 -13.384391 0.7122 BFGS: 102 11:13:41 -13.483168 0.6989 BFGS: 103 11:13:41 -13.580070 0.6857 BFGS: 104 11:13:41 -13.675124 0.6727 BFGS: 105 11:13:41 -13.768352 0.6599 BFGS: 106 11:13:42 -13.859780 0.6472 BFGS: 107 11:13:42 -13.949432 0.6347 BFGS: 108 11:13:42 -14.037331 0.6223 BFGS: 109 11:13:42 -14.123502 0.6101 BFGS: 110 11:13:42 -14.207967 0.5981 BFGS: 111 11:13:42 -14.290750 0.5862 BFGS: 112 11:13:42 -14.371873 0.5744 BFGS: 113 11:13:42 -14.451359 0.5628 BFGS: 114 11:13:42 -14.529231 0.5514 BFGS: 115 11:13:42 -14.605510 0.5401 BFGS: 116 11:13:42 -14.680217 0.5290 BFGS: 117 11:13:42 -14.753376 0.5180 BFGS: 118 11:13:42 -14.825006 0.5072 BFGS: 119 11:13:42 -14.895128 0.4965 BFGS: 120 11:13:42 -14.963764 0.4859 BFGS: 121 11:13:42 -15.030933 0.4755 BFGS: 122 11:13:42 -15.096657 0.4653 BFGS: 123 11:13:43 -15.160954 0.4551 BFGS: 124 11:13:43 -15.223846 0.4452 BFGS: 125 11:13:43 -15.285351 0.4353 BFGS: 126 11:13:43 -15.345488 0.4256 BFGS: 127 11:13:43 -15.404277 0.4160 BFGS: 128 11:13:43 -15.461737 0.4066 BFGS: 129 11:13:43 -15.517886 0.3972 BFGS: 130 11:13:43 -15.572742 0.3880 BFGS: 131 11:13:43 -15.626324 0.3790 BFGS: 132 11:13:43 -15.678648 0.3700 BFGS: 133 11:13:43 -15.729734 0.3612 BFGS: 134 11:13:43 -15.779596 0.3525 BFGS: 135 11:13:43 -15.828254 0.3440 BFGS: 136 11:13:43 -15.875722 0.3355 BFGS: 137 11:13:43 -15.922017 0.3272 BFGS: 138 11:13:43 -15.967156 0.3189 BFGS: 139 11:13:44 -16.011155 0.3108 BFGS: 140 11:13:44 -16.054028 0.3028 BFGS: 141 11:13:44 -16.095791 0.2949 BFGS: 142 11:13:44 -16.136459 0.2872 BFGS: 143 11:13:44 -16.176047 0.2795 BFGS: 144 11:13:44 -16.214570 0.2719 BFGS: 145 11:13:44 -16.252041 0.2644 BFGS: 146 11:13:44 -16.288476 0.2571 BFGS: 147 11:13:44 -16.323887 0.2498 BFGS: 148 11:13:44 -16.358288 0.2426 BFGS: 149 11:13:44 -16.391694 0.2355 BFGS: 150 11:13:44 -16.424117 0.2286 BFGS: 151 11:13:44 -16.455570 0.2217 BFGS: 152 11:13:44 -16.486065 0.2149 BFGS: 153 11:13:44 -16.515617 0.2082 BFGS: 154 11:13:44 -16.544236 0.2015 BFGS: 155 11:13:44 -16.571936 0.1950 BFGS: 156 11:13:45 -16.598728 0.1886 BFGS: 157 11:13:45 -16.624623 0.1822 BFGS: 158 11:13:45 -16.649635 0.1759 BFGS: 159 11:13:45 -16.673773 0.1697 BFGS: 160 11:13:45 -16.697050 0.1636 BFGS: 161 11:13:45 -16.719476 0.1576 BFGS: 162 11:13:45 -16.741061 0.1516 BFGS: 163 11:13:45 -16.761818 0.1457 BFGS: 164 11:13:45 -16.781756 0.1399 BFGS: 165 11:13:45 -16.800886 0.1342 BFGS: 166 11:13:45 -16.819218 0.1286 BFGS: 167 11:13:45 -16.836761 0.1230 BFGS: 168 11:13:45 -16.853526 0.1174 BFGS: 169 11:13:45 -16.869522 0.1120 BFGS: 170 11:13:45 -16.884758 0.1066 BFGS: 171 11:13:45 -16.899244 0.1013 BFGS: 172 11:13:45 -16.912988 0.0960 BFGS: 173 11:13:45 -16.926000 0.0909 BFGS: 174 11:13:45 -16.938287 0.0857 BFGS: 175 11:13:45 -16.949859 0.0806 BFGS: 176 11:13:46 -16.960723 0.0756 BFGS: 177 11:13:46 -16.970887 0.0707 BFGS: 178 11:13:46 -16.980360 0.0658 BFGS: 179 11:13:46 -16.989149 0.0609 BFGS: 180 11:13:46 -16.997263 0.0561 BFGS: 181 11:13:46 -17.004708 0.0514 BFGS: 182 11:13:46 -17.011493 0.0467 BFGS: 183 11:13:46 -17.017625 0.0421 BFGS: 184 11:13:46 -17.023112 0.0375 BFGS: 185 11:13:46 -17.027960 0.0330 BFGS: 186 11:13:46 -17.032178 0.0285 BFGS: 187 11:13:46 -17.035771 0.0241 BFGS: 188 11:13:46 -17.038748 0.0197 BFGS: 189 11:13:46 -17.041115 0.0153 BFGS: 190 11:13:46 -17.042880 0.0110 BFGS: 191 11:13:46 -17.044048 0.0068 BFGS: 192 11:13:46 -17.044626 0.0029 BFGS: 193 11:13:46 -17.044696 0.0012 BFGS: 194 11:13:46 -17.044696 0.0009 BFGS: 195 11:13:46 -17.044696 0.0001 BFGS: 196 11:13:46 -17.044696 0.0000 BFGS: 197 11:13:46 -17.044696 0.0000 BFGS: 198 11:13:46 -17.044696 0.0000 BFGS: 199 11:13:46 -17.044696 0.0000 Minimization converged after 199 steps. Maximum force component: 9.88255662158434e-10 eV/Angstrom Maximum stress component: 3.9295669981265596e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.5 0. 0. ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.18189971 0.18189971 0.18189971] [0.81810029 0.81810029 0.18189971] [0.81810029 0.18189971 0.81810029] [0.18189971 0.81810029 0.81810029] [0.18189971 0.68189971 0.68189971] [0.81810029 0.31810029 0.68189971] [0.81810029 0.68189971 0.31810029] [0.18189971 0.31810029 0.31810029] [0.68189971 0.18189971 0.68189971] [0.31810029 0.81810029 0.68189971] [0.31810029 0.18189971 0.31810029] [0.68189971 0.81810029 0.31810029] [0.68189971 0.68189971 0.18189971] [0.31810029 0.31810029 0.18189971] [0.31810029 0.68189971 0.81810029] [0.68189971 0.31810029 0.81810029]] cellpar = Cell([[10.294007664166129, -8.271012346476382e-33, -8.433430459932539e-34], [-1.432026834386916e-32, 10.294007664166129, 2.8161681261464268e-18], [8.488749481695432e-34, 2.8161681261464237e-18, 10.294007664166129]]) forces = [[-1.05736201e-32 -1.05736201e-32 -1.05736201e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.71932630e-67 -2.89266268e-51 -1.05736201e-32] [-1.05736201e-32 -1.05736201e-32 -2.89266268e-51] [ 2.64340501e-33 1.32170251e-33 3.96510752e-33] [ 2.64340501e-33 1.32170251e-33 1.32170251e-33] [ 1.32170251e-33 3.30425627e-33 -2.64340501e-33] [ 3.96510752e-33 2.64340501e-33 1.32170251e-33] [ 9.88255662e-10 9.88255662e-10 9.88255662e-10] [-9.88255662e-10 -9.88255662e-10 9.88255662e-10] [-9.88255662e-10 9.88255662e-10 -9.88255662e-10] [ 9.88255662e-10 -9.88255662e-10 -9.88255662e-10] [ 9.88255662e-10 9.88255662e-10 9.88255662e-10] [-9.88255662e-10 -9.88255662e-10 9.88255662e-10] [-9.88255662e-10 9.88255662e-10 -9.88255662e-10] [ 9.88255662e-10 -9.88255662e-10 -9.88255662e-10] [ 9.88255662e-10 9.88255662e-10 9.88255662e-10] [-9.88255662e-10 -9.88255662e-10 9.88255662e-10] [-9.88255662e-10 9.88255662e-10 -9.88255662e-10] [ 9.88255662e-10 -9.88255662e-10 -9.88255662e-10] [ 9.88255662e-10 9.88255662e-10 9.88255662e-10] [-9.88255662e-10 -9.88255662e-10 9.88255662e-10] [-9.88255662e-10 9.88255662e-10 -9.88255662e-10] [ 9.88255662e-10 -9.88255662e-10 -9.88255662e-10]] stress = [ 3.92956700e-12 3.92956700e-12 3.92956700e-12 -2.54842753e-33 3.87730737e-35 1.05049005e-53] energy per atom = -0.6377607193648942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0