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 18:56:53 86.559346 13.783114 BFGS: 1 18:56:53 75.688189 12.650984 BFGS: 2 18:56:53 65.749786 11.286732 BFGS: 3 18:56:53 56.806199 9.913520 BFGS: 4 18:56:53 48.827550 8.781512 BFGS: 5 18:56:53 41.763393 7.824893 BFGS: 6 18:56:53 35.333760 7.317990 BFGS: 7 18:56:53 29.238587 7.191284 BFGS: 8 18:56:53 23.296648 7.108566 BFGS: 9 18:56:53 17.645021 6.547676 BFGS: 10 18:56:53 12.394638 5.601735 BFGS: 11 18:56:53 8.453113 3.837332 BFGS: 12 18:56:53 5.919198 2.198005 BFGS: 13 18:56:53 4.781378 2.272225 BFGS: 14 18:56:53 4.335248 2.276894 BFGS: 15 18:56:53 4.042195 2.262593 BFGS: 16 18:56:54 3.782766 2.242886 BFGS: 17 18:56:54 3.528590 2.221502 BFGS: 18 18:56:54 3.272344 2.199656 BFGS: 19 18:56:54 3.012258 2.177804 BFGS: 20 18:56:54 2.748186 2.156134 BFGS: 21 18:56:54 2.480479 2.134719 BFGS: 22 18:56:54 2.209620 2.113582 BFGS: 23 18:56:54 1.936106 2.092720 BFGS: 24 18:56:54 1.660410 2.072118 BFGS: 25 18:56:54 1.382978 2.051753 BFGS: 26 18:56:54 1.104223 2.031602 BFGS: 27 18:56:54 0.824531 2.011640 BFGS: 28 18:56:54 0.544268 1.991842 BFGS: 29 18:56:54 0.263779 1.972184 BFGS: 30 18:56:54 -0.016608 1.952647 BFGS: 31 18:56:54 -0.296583 1.933210 BFGS: 32 18:56:54 -0.575849 1.913855 BFGS: 33 18:56:54 -0.854126 1.894566 BFGS: 34 18:56:54 -1.131149 1.875329 BFGS: 35 18:56:54 -1.406671 1.856132 BFGS: 36 18:56:54 -1.680459 1.836964 BFGS: 37 18:56:54 -1.952299 1.817814 BFGS: 38 18:56:54 -2.221992 1.798675 BFGS: 39 18:56:54 -2.489357 1.779541 BFGS: 40 18:56:54 -2.754231 1.760406 BFGS: 41 18:56:54 -3.016467 1.741266 BFGS: 42 18:56:54 -3.275934 1.722120 BFGS: 43 18:56:54 -3.532518 1.702966 BFGS: 44 18:56:54 -3.786120 1.683805 BFGS: 45 18:56:54 -4.036657 1.664638 BFGS: 46 18:56:55 -4.284058 1.645468 BFGS: 47 18:56:55 -4.528266 1.626296 BFGS: 48 18:56:55 -4.769238 1.607128 BFGS: 49 18:56:55 -5.006940 1.587967 BFGS: 50 18:56:55 -5.241349 1.568818 BFGS: 51 18:56:55 -5.472452 1.549686 BFGS: 52 18:56:55 -5.700244 1.530575 BFGS: 53 18:56:55 -5.924727 1.511491 BFGS: 54 18:56:55 -6.145910 1.492437 BFGS: 55 18:56:55 -6.363807 1.473419 BFGS: 56 18:56:55 -6.578437 1.454441 BFGS: 57 18:56:55 -6.789822 1.435511 BFGS: 58 18:56:55 -6.997990 1.416639 BFGS: 59 18:56:55 -7.202970 1.397831 BFGS: 60 18:56:55 -7.404794 1.379095 BFGS: 61 18:56:55 -7.603496 1.360436 BFGS: 62 18:56:55 -7.799112 1.341861 BFGS: 63 18:56:55 -7.991678 1.323374 BFGS: 64 18:56:55 -8.181230 1.304981 BFGS: 65 18:56:55 -8.367808 1.286687 BFGS: 66 18:56:55 -8.551447 1.268496 BFGS: 67 18:56:55 -8.732186 1.250411 BFGS: 68 18:56:55 -8.910063 1.232435 BFGS: 69 18:56:55 -9.085113 1.214572 BFGS: 70 18:56:55 -9.257375 1.196825 BFGS: 71 18:56:55 -9.426883 1.179195 BFGS: 72 18:56:55 -9.593673 1.161686 BFGS: 73 18:56:55 -9.757780 1.144299 BFGS: 74 18:56:55 -9.919238 1.127035 BFGS: 75 18:56:55 -10.078079 1.109897 BFGS: 76 18:56:55 -10.234336 1.092887 BFGS: 77 18:56:55 -10.388042 1.076004 BFGS: 78 18:56:55 -10.539226 1.059252 BFGS: 79 18:56:55 -10.687920 1.042631 BFGS: 80 18:56:55 -10.834153 1.026142 BFGS: 81 18:56:56 -10.977954 1.009786 BFGS: 82 18:56:56 -11.119352 0.993565 BFGS: 83 18:56:56 -11.258375 0.977479 BFGS: 84 18:56:56 -11.395050 0.961530 BFGS: 85 18:56:56 -11.529405 0.945718 BFGS: 86 18:56:56 -11.661467 0.930044 BFGS: 87 18:56:56 -11.791261 0.914509 BFGS: 88 18:56:56 -11.918813 0.899114 BFGS: 89 18:56:56 -12.044149 0.883860 BFGS: 90 18:56:56 -12.167295 0.868747 BFGS: 91 18:56:56 -12.288276 0.853778 BFGS: 92 18:56:56 -12.407116 0.838953 BFGS: 93 18:56:56 -12.523840 0.824272 BFGS: 94 18:56:56 -12.638474 0.809738 BFGS: 95 18:56:56 -12.751040 0.795351 BFGS: 96 18:56:56 -12.861564 0.781112 BFGS: 97 18:56:56 -12.970069 0.767023 BFGS: 98 18:56:56 -13.076581 0.753085 BFGS: 99 18:56:56 -13.181122 0.739299 BFGS: 100 18:56:56 -13.283718 0.725667 BFGS: 101 18:56:56 -13.384391 0.712189 BFGS: 102 18:56:56 -13.483168 0.698868 BFGS: 103 18:56:56 -13.580070 0.685705 BFGS: 104 18:56:56 -13.675124 0.672702 BFGS: 105 18:56:57 -13.768352 0.659859 BFGS: 106 18:56:57 -13.859780 0.647178 BFGS: 107 18:56:57 -13.949432 0.634659 BFGS: 108 18:56:57 -14.037331 0.622298 BFGS: 109 18:56:57 -14.123502 0.610097 BFGS: 110 18:56:57 -14.207967 0.598052 BFGS: 111 18:56:57 -14.290750 0.586163 BFGS: 112 18:56:57 -14.371873 0.574428 BFGS: 113 18:56:57 -14.451359 0.562846 BFGS: 114 18:56:57 -14.529231 0.551415 BFGS: 115 18:56:57 -14.605510 0.540135 BFGS: 116 18:56:57 -14.680217 0.529004 BFGS: 117 18:56:57 -14.753376 0.518020 BFGS: 118 18:56:57 -14.825006 0.507182 BFGS: 119 18:56:57 -14.895128 0.496490 BFGS: 120 18:56:57 -14.963764 0.485941 BFGS: 121 18:56:57 -15.030933 0.475534 BFGS: 122 18:56:57 -15.096657 0.465268 BFGS: 123 18:56:57 -15.160954 0.455141 BFGS: 124 18:56:57 -15.223846 0.445153 BFGS: 125 18:56:57 -15.285351 0.435302 BFGS: 126 18:56:57 -15.345488 0.425587 BFGS: 127 18:56:57 -15.404277 0.416006 BFGS: 128 18:56:57 -15.461737 0.406557 BFGS: 129 18:56:57 -15.517886 0.397238 BFGS: 130 18:56:57 -15.572742 0.388049 BFGS: 131 18:56:57 -15.626324 0.378986 BFGS: 132 18:56:57 -15.678648 0.370048 BFGS: 133 18:56:57 -15.729734 0.361234 BFGS: 134 18:56:57 -15.779596 0.352541 BFGS: 135 18:56:58 -15.828254 0.343968 BFGS: 136 18:56:58 -15.875722 0.335512 BFGS: 137 18:56:58 -15.922017 0.327173 BFGS: 138 18:56:58 -15.967156 0.318948 BFGS: 139 18:56:58 -16.011155 0.310835 BFGS: 140 18:56:58 -16.054028 0.302834 BFGS: 141 18:56:58 -16.095791 0.294941 BFGS: 142 18:56:58 -16.136459 0.287156 BFGS: 143 18:56:58 -16.176047 0.279477 BFGS: 144 18:56:58 -16.214570 0.271902 BFGS: 145 18:56:58 -16.252041 0.264430 BFGS: 146 18:56:58 -16.288476 0.257058 BFGS: 147 18:56:58 -16.323887 0.249786 BFGS: 148 18:56:59 -16.358288 0.242612 BFGS: 149 18:56:59 -16.391694 0.235534 BFGS: 150 18:56:59 -16.424117 0.228551 BFGS: 151 18:56:59 -16.455570 0.221661 BFGS: 152 18:56:59 -16.486065 0.214864 BFGS: 153 18:56:59 -16.515617 0.208157 BFGS: 154 18:56:59 -16.544236 0.201538 BFGS: 155 18:56:59 -16.571936 0.195008 BFGS: 156 18:56:59 -16.598728 0.188563 BFGS: 157 18:56:59 -16.624623 0.182203 BFGS: 158 18:56:59 -16.649635 0.175927 BFGS: 159 18:56:59 -16.673773 0.169732 BFGS: 160 18:56:59 -16.697050 0.163618 BFGS: 161 18:56:59 -16.719476 0.157583 BFGS: 162 18:56:59 -16.741061 0.151626 BFGS: 163 18:56:59 -16.761818 0.145746 BFGS: 164 18:56:59 -16.781756 0.139941 BFGS: 165 18:56:59 -16.800886 0.134210 BFGS: 166 18:56:59 -16.819218 0.128552 BFGS: 167 18:56:59 -16.836761 0.122965 BFGS: 168 18:56:59 -16.853526 0.117447 BFGS: 169 18:56:59 -16.869522 0.111998 BFGS: 170 18:56:59 -16.884758 0.106615 BFGS: 171 18:56:59 -16.899244 0.101298 BFGS: 172 18:56:59 -16.912988 0.096044 BFGS: 173 18:56:59 -16.926000 0.090853 BFGS: 174 18:56:59 -16.938287 0.085722 BFGS: 175 18:56:59 -16.949859 0.080650 BFGS: 176 18:56:59 -16.960723 0.075637 BFGS: 177 18:56:59 -16.970887 0.070681 BFGS: 178 18:56:59 -16.980360 0.065782 BFGS: 179 18:56:59 -16.989149 0.060938 BFGS: 180 18:56:59 -16.997263 0.056150 BFGS: 181 18:56:59 -17.004708 0.051415 BFGS: 182 18:56:59 -17.011493 0.046733 BFGS: 183 18:56:59 -17.017625 0.042103 BFGS: 184 18:56:59 -17.023112 0.037524 BFGS: 185 18:56:59 -17.027960 0.032994 BFGS: 186 18:56:59 -17.032178 0.028513 BFGS: 187 18:56:59 -17.035771 0.024079 BFGS: 188 18:57:00 -17.038748 0.019691 BFGS: 189 18:57:00 -17.041115 0.015346 BFGS: 190 18:57:00 -17.042880 0.011042 BFGS: 191 18:57:00 -17.044048 0.006775 BFGS: 192 18:57:00 -17.044626 0.002929 BFGS: 193 18:57:00 -17.044696 0.001153 BFGS: 194 18:57:00 -17.044696 0.000876 BFGS: 195 18:57:00 -17.044696 0.000137 BFGS: 196 18:57:00 -17.044696 0.000007 BFGS: 197 18:57:00 -17.044696 0.000002 BFGS: 198 18:57:00 -17.044696 0.000000 BFGS: 199 18:57:00 -17.044696 0.000000 Minimization converged after 199 steps. Maximum force component: 9.882419159896098e-10 eV/Angstrom Maximum stress component: 3.929425644106796e-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([[10.294007664166136, -1.7128089689179448e-32, 5.5431278993391574e-33], [-3.6490175085693205e-33, 10.294007664166136, 2.3880212462345405e-17], [-5.8877520230465036e-33, 2.3880212462345433e-17, 10.294007664166136]]) forces = [[-1.05736201e-32 -1.05736201e-32 -1.05736201e-32] [ 1.05736201e-32 -1.05736201e-32 -1.05736201e-32] [-1.05736201e-32 1.05736201e-32 -1.58604301e-32] [-1.05736201e-32 -1.58604301e-32 1.05736201e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.34258403e-67 6.60851254e-34 1.53305388e-51] [ 3.77979931e-67 -1.53305388e-51 -6.60851254e-34] [ 9.88241916e-10 9.88241916e-10 9.88241916e-10] [-9.88241916e-10 -9.88241916e-10 9.88241916e-10] [-9.88241916e-10 9.88241916e-10 -9.88241916e-10] [ 9.88241916e-10 -9.88241916e-10 -9.88241916e-10] [ 9.88241916e-10 9.88241916e-10 9.88241916e-10] [-9.88241916e-10 -9.88241916e-10 9.88241916e-10] [-9.88241916e-10 9.88241916e-10 -9.88241916e-10] [ 9.88241916e-10 -9.88241916e-10 -9.88241916e-10] [ 9.88241916e-10 9.88241916e-10 9.88241916e-10] [-9.88241916e-10 -9.88241916e-10 9.88241916e-10] [-9.88241916e-10 9.88241916e-10 -9.88241916e-10] [ 9.88241916e-10 -9.88241916e-10 -9.88241916e-10] [ 9.88241916e-10 9.88241916e-10 9.88241916e-10] [-9.88241916e-10 -9.88241916e-10 9.88241916e-10] [-9.88241916e-10 9.88241916e-10 -9.88241916e-10] [ 9.88241916e-10 -9.88241916e-10 -9.88241916e-10]] stress = [3.92942564e-12 3.92942564e-12 3.92942564e-12 9.13950984e-31 3.87730737e-35 1.54065093e-52] energy per atom = -0.6377607193648954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0