element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC3_cP20_198_a_a_b Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.6764', '0.415405', '0.069505219', '0.30190567', '0.59214229', '0.49854846'] Parameter values for parameter set 1: ['7.2553', '0.23507224', '0.90904882', '0.25620953', '0.15956778', '0.42780502'] 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 = [[0.415405 0.415405 0.415405 ] [0.06950522 0.06950522 0.06950522] [0.30190567 0.59214229 0.49854846]] spacegroup = 198 cell = [[6.6764, 0, 0], [0, 6.6764, 0], [0, 0, 6.6764]] ========================================= Step Time Energy fmax BFGS: 0 11:10:50 48.665357 13.5748 BFGS: 1 11:10:50 38.242744 12.1775 BFGS: 2 11:10:50 29.394564 10.9476 BFGS: 3 11:10:50 21.957954 9.7917 BFGS: 4 11:10:50 15.615234 8.6698 BFGS: 5 11:10:50 10.248161 7.6042 BFGS: 6 11:10:50 5.616633 6.5698 BFGS: 7 11:10:50 1.600613 5.5567 BFGS: 8 11:10:50 -1.830909 4.5679 BFGS: 9 11:10:50 -4.686760 3.6115 BFGS: 10 11:10:50 -7.007613 2.6993 BFGS: 11 11:10:50 -8.738868 2.4217 BFGS: 12 11:10:51 -10.023135 2.3799 BFGS: 13 11:10:51 -11.059277 2.3222 BFGS: 14 11:10:51 -11.941469 2.2561 BFGS: 15 11:10:51 -12.718379 2.1866 BFGS: 16 11:10:51 -13.417375 2.1164 BFGS: 17 11:10:51 -14.054369 2.0471 BFGS: 18 11:10:51 -14.638648 1.9794 BFGS: 19 11:10:51 -15.175650 1.9141 BFGS: 20 11:10:51 -15.668709 1.8514 BFGS: 21 11:10:51 -16.120172 1.7917 BFGS: 22 11:10:51 -16.532097 1.7351 BFGS: 23 11:10:51 -16.906671 1.6818 BFGS: 24 11:10:51 -17.246422 1.6318 BFGS: 25 11:10:51 -17.554267 1.5850 BFGS: 26 11:10:51 -17.833474 1.5414 BFGS: 27 11:10:51 -18.087534 1.5008 BFGS: 28 11:10:51 -18.320014 1.4630 BFGS: 29 11:10:51 -18.534400 1.4278 BFGS: 30 11:10:51 -18.733954 1.3951 BFGS: 31 11:10:51 -18.921610 1.3645 BFGS: 32 11:10:51 -19.099908 1.3359 BFGS: 33 11:10:51 -19.272727 1.2616 BFGS: 34 11:10:51 -19.465356 1.2580 BFGS: 35 11:10:51 -19.649830 1.2273 BFGS: 36 11:10:51 -19.831764 1.1846 BFGS: 37 11:10:51 -20.009393 1.1783 BFGS: 38 11:10:51 -20.184118 1.1581 BFGS: 39 11:10:51 -20.356439 1.1372 BFGS: 40 11:10:51 -20.526243 1.1170 BFGS: 41 11:10:51 -20.693607 1.0973 BFGS: 42 11:10:51 -20.858610 1.0782 BFGS: 43 11:10:51 -21.021313 1.0595 BFGS: 44 11:10:51 -21.181763 1.0413 BFGS: 45 11:10:51 -21.339996 1.0235 BFGS: 46 11:10:51 -21.496041 1.0060 BFGS: 47 11:10:51 -21.649918 0.9888 BFGS: 48 11:10:51 -21.801642 0.9719 BFGS: 49 11:10:51 -21.951225 0.9553 BFGS: 50 11:10:51 -22.098677 0.9388 BFGS: 51 11:10:51 -22.244007 0.9398 BFGS: 52 11:10:51 -22.387223 0.9432 BFGS: 53 11:10:51 -22.528332 0.9452 BFGS: 54 11:10:51 -22.667346 0.9460 BFGS: 55 11:10:51 -22.804272 0.9457 BFGS: 56 11:10:51 -22.939124 0.9444 BFGS: 57 11:10:51 -23.071912 0.9422 BFGS: 58 11:10:51 -23.202651 0.9391 BFGS: 59 11:10:51 -23.331447 0.9549 BFGS: 60 11:10:51 -23.459246 0.9373 BFGS: 61 11:10:51 -23.584971 0.9285 BFGS: 62 11:10:51 -23.708565 0.9209 BFGS: 63 11:10:51 -23.830049 0.9134 BFGS: 64 11:10:51 -23.949462 0.9056 BFGS: 65 11:10:51 -24.066839 0.8975 BFGS: 66 11:10:51 -24.182216 0.8893 BFGS: 67 11:10:52 -24.295624 0.8807 BFGS: 68 11:10:52 -24.407094 0.8720 BFGS: 69 11:10:52 -24.516653 0.8631 BFGS: 70 11:10:52 -24.624327 0.8539 BFGS: 71 11:10:52 -24.730139 0.8445 BFGS: 72 11:10:52 -24.834111 0.8350 BFGS: 73 11:10:52 -24.936263 0.8253 BFGS: 74 11:10:52 -25.036614 0.8154 BFGS: 75 11:10:52 -25.135182 0.8053 BFGS: 76 11:10:52 -25.231985 0.7951 BFGS: 77 11:10:52 -25.327038 0.7847 BFGS: 78 11:10:52 -25.420358 0.7742 BFGS: 79 11:10:52 -25.511960 0.7635 BFGS: 80 11:10:52 -25.601860 0.7528 BFGS: 81 11:10:52 -25.690071 0.7419 BFGS: 82 11:10:52 -25.776608 0.7309 BFGS: 83 11:10:52 -25.861485 0.7198 BFGS: 84 11:10:52 -25.944715 0.7087 BFGS: 85 11:10:52 -26.026311 0.6974 BFGS: 86 11:10:52 -26.106286 0.6861 BFGS: 87 11:10:52 -26.184653 0.6747 BFGS: 88 11:10:52 -26.261422 0.6632 BFGS: 89 11:10:52 -26.336608 0.6517 BFGS: 90 11:10:52 -26.410221 0.6401 BFGS: 91 11:10:52 -26.482272 0.6285 BFGS: 92 11:10:52 -26.552774 0.6168 BFGS: 93 11:10:52 -26.621738 0.6051 BFGS: 94 11:10:52 -26.689174 0.5934 BFGS: 95 11:10:52 -26.755095 0.5817 BFGS: 96 11:10:52 -26.819512 0.5699 BFGS: 97 11:10:52 -26.882434 0.5581 BFGS: 98 11:10:52 -26.943875 0.5463 BFGS: 99 11:10:52 -27.003844 0.5345 BFGS: 100 11:10:52 -27.062352 0.5227 BFGS: 101 11:10:52 -27.119412 0.5109 BFGS: 102 11:10:52 -27.175033 0.4992 BFGS: 103 11:10:52 -27.229226 0.4874 BFGS: 104 11:10:52 -27.282003 0.4757 BFGS: 105 11:10:52 -27.333375 0.4640 BFGS: 106 11:10:52 -27.383353 0.4523 BFGS: 107 11:10:52 -27.431947 0.4406 BFGS: 108 11:10:52 -27.479169 0.4290 BFGS: 109 11:10:52 -27.525031 0.4174 BFGS: 110 11:10:52 -27.569542 0.4059 BFGS: 111 11:10:52 -27.612715 0.3944 BFGS: 112 11:10:52 -27.654560 0.3830 BFGS: 113 11:10:52 -27.695089 0.3716 BFGS: 114 11:10:52 -27.734314 0.3603 BFGS: 115 11:10:52 -27.772245 0.3490 BFGS: 116 11:10:52 -27.808894 0.3378 BFGS: 117 11:10:52 -27.844273 0.3266 BFGS: 118 11:10:52 -27.878395 0.3156 BFGS: 119 11:10:52 -27.911270 0.3046 BFGS: 120 11:10:52 -27.942913 0.2936 BFGS: 121 11:10:52 -27.973334 0.2828 BFGS: 122 11:10:52 -28.002547 0.2720 BFGS: 123 11:10:52 -28.030565 0.2613 BFGS: 124 11:10:52 -28.057401 0.2506 BFGS: 125 11:10:53 -28.083069 0.2401 BFGS: 126 11:10:53 -28.107583 0.2297 BFGS: 127 11:10:53 -28.130957 0.2193 BFGS: 128 11:10:53 -28.153205 0.2090 BFGS: 129 11:10:53 -28.174343 0.1989 BFGS: 130 11:10:53 -28.194387 0.1888 BFGS: 131 11:10:53 -28.213350 0.1789 BFGS: 132 11:10:53 -28.231249 0.1690 BFGS: 133 11:10:53 -28.248100 0.1593 BFGS: 134 11:10:53 -28.263919 0.1496 BFGS: 135 11:10:53 -28.278723 0.1401 BFGS: 136 11:10:53 -28.292528 0.1307 BFGS: 137 11:10:53 -28.305351 0.1214 BFGS: 138 11:10:53 -28.317211 0.1123 BFGS: 139 11:10:53 -28.328124 0.1032 BFGS: 140 11:10:53 -28.338109 0.0944 BFGS: 141 11:10:53 -28.347184 0.0856 BFGS: 142 11:10:53 -28.355368 0.0770 BFGS: 143 11:10:53 -28.362680 0.0685 BFGS: 144 11:10:53 -28.369138 0.0602 BFGS: 145 11:10:53 -28.374762 0.0521 BFGS: 146 11:10:53 -28.379572 0.0441 BFGS: 147 11:10:53 -28.383585 0.0363 BFGS: 148 11:10:53 -28.386821 0.0287 BFGS: 149 11:10:53 -28.389299 0.0213 BFGS: 150 11:10:53 -28.391036 0.0141 BFGS: 151 11:10:53 -28.392051 0.0088 BFGS: 152 11:10:53 -28.392365 0.0071 BFGS: 153 11:10:53 -28.392374 0.0067 BFGS: 154 11:10:53 -28.392459 0.0054 BFGS: 155 11:10:53 -28.392541 0.0085 BFGS: 156 11:10:53 -28.392625 0.0138 BFGS: 157 11:10:53 -28.392673 0.0160 BFGS: 158 11:10:53 -28.392721 0.0168 BFGS: 159 11:10:53 -28.392814 0.0167 BFGS: 160 11:10:53 -28.393007 0.0145 BFGS: 161 11:10:53 -28.393334 0.0123 BFGS: 162 11:10:53 -28.393695 0.0167 BFGS: 163 11:10:53 -28.393920 0.0208 BFGS: 164 11:10:53 -28.394019 0.0219 BFGS: 165 11:10:53 -28.394126 0.0223 BFGS: 166 11:10:53 -28.394455 0.0235 BFGS: 167 11:10:53 -28.395521 0.0284 BFGS: 168 11:10:53 -28.398659 0.0414 BFGS: 169 11:10:54 -28.402003 0.0527 BFGS: 170 11:10:54 -28.405361 0.0616 BFGS: 171 11:10:54 -28.408620 0.0675 BFGS: 172 11:10:54 -28.412162 0.0693 BFGS: 173 11:10:54 -28.417846 0.0793 BFGS: 174 11:10:54 -28.430357 0.1018 BFGS: 175 11:10:54 -28.442982 0.0982 BFGS: 176 11:10:54 -28.452030 0.1005 BFGS: 177 11:10:54 -28.459993 0.1022 BFGS: 178 11:10:54 -28.467493 0.1032 BFGS: 179 11:10:54 -28.474566 0.1038 BFGS: 180 11:10:54 -28.481393 0.1038 BFGS: 181 11:10:54 -28.487851 0.1036 BFGS: 182 11:10:54 -28.494072 0.1027 BFGS: 183 11:10:54 -28.499861 0.1018 BFGS: 184 11:10:54 -28.505396 0.0999 BFGS: 185 11:10:54 -28.510373 0.0983 BFGS: 186 11:10:54 -28.515119 0.0954 BFGS: 187 11:10:54 -28.519105 0.0935 BFGS: 188 11:10:54 -28.523000 0.0885 BFGS: 189 11:10:54 -28.525812 0.0873 BFGS: 190 11:10:54 -28.528762 0.0786 BFGS: 191 11:10:54 -28.530475 0.0779 BFGS: 192 11:10:54 -28.532108 0.0689 BFGS: 193 11:10:54 -28.533112 0.0654 BFGS: 194 11:10:54 -28.534177 0.0612 BFGS: 195 11:10:54 -28.535988 0.0529 BFGS: 196 11:10:54 -28.539847 0.0337 BFGS: 197 11:10:54 -28.543953 0.0163 BFGS: 198 11:10:54 -28.546100 0.0157 BFGS: 199 11:10:54 -28.546684 0.0121 BFGS: 200 11:10:54 -28.546706 0.0052 BFGS: 201 11:10:54 -28.546717 0.0030 BFGS: 202 11:10:54 -28.546725 0.0005 BFGS: 203 11:10:54 -28.546728 0.0001 BFGS: 204 11:10:54 -28.546728 0.0000 BFGS: 205 11:10:54 -28.546728 0.0000 BFGS: 206 11:10:54 -28.546728 0.0000 BFGS: 207 11:10:54 -28.546728 0.0000 BFGS: 208 11:10:54 -28.546728 0.0000 BFGS: 209 11:10:54 -28.546728 0.0000 Minimization converged after 209 steps. Maximum force component: 1.2165133821874003e-09 eV/Angstrom Maximum stress component: 1.0991375144143643e-11 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'] basis = [[0.42003527 0.42003527 0.42003527] [0.07996473 0.57996473 0.92003527] [0.57996473 0.92003527 0.07996473] [0.92003527 0.07996473 0.57996473] [0.13185939 0.13185939 0.13185939] [0.36814061 0.86814061 0.63185939] [0.86814061 0.63185939 0.36814061] [0.63185939 0.36814061 0.86814061] [0.18110792 0.73114628 0.53983741] [0.31889208 0.26885372 0.03983741] [0.81889208 0.23114628 0.96016259] [0.68110792 0.76885372 0.46016259] [0.53983741 0.18110792 0.73114628] [0.03983741 0.31889208 0.26885372] [0.96016259 0.81889208 0.23114628] [0.46016259 0.68110792 0.76885372] [0.73114628 0.53983741 0.18110792] [0.26885372 0.03983741 0.31889208] [0.23114628 0.96016259 0.81889208] [0.76885372 0.46016259 0.68110792]] cellpar = Cell([8.743762521361678, 8.743762521361678, 8.743762521361678]) forces = [[-1.80640575e-10 -1.80640575e-10 -1.80640575e-10] [ 1.80640575e-10 1.80640575e-10 -1.80640575e-10] [ 1.80640575e-10 -1.80640575e-10 1.80640575e-10] [-1.80640575e-10 1.80640575e-10 1.80640575e-10] [-1.21651338e-09 -1.21651338e-09 -1.21651338e-09] [ 1.21651338e-09 1.21651338e-09 -1.21651338e-09] [ 1.21651338e-09 -1.21651338e-09 1.21651338e-09] [-1.21651338e-09 1.21651338e-09 1.21651338e-09] [-1.06690515e-09 -2.25481033e-10 2.73222442e-10] [ 1.06690515e-09 2.25481033e-10 2.73222442e-10] [ 1.06690515e-09 -2.25481033e-10 -2.73222442e-10] [-1.06690515e-09 2.25481033e-10 -2.73222442e-10] [ 2.73222442e-10 -1.06690515e-09 -2.25481033e-10] [ 2.73222442e-10 1.06690515e-09 2.25481033e-10] [-2.73222442e-10 1.06690515e-09 -2.25481033e-10] [-2.73222442e-10 -1.06690515e-09 2.25481033e-10] [-2.25481033e-10 2.73222442e-10 -1.06690515e-09] [ 2.25481033e-10 2.73222442e-10 1.06690515e-09] [-2.25481033e-10 -2.73222442e-10 1.06690515e-09] [ 2.25481033e-10 -2.73222442e-10 -1.06690515e-09]] stress = [-1.09913751e-11 -1.09913751e-11 -1.09913751e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.3621449425781864 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O'] representative atom coordinates = [[0.23507224 0.23507224 0.23507224] [0.90904882 0.90904882 0.90904882] [0.25620953 0.15956778 0.42780502]] spacegroup = 198 cell = [[7.2553, 0, 0], [0, 7.2553, 0], [0, 0, 7.2553]] ========================================= Step Time Energy fmax BFGS: 0 11:10:56 46.488796 15.0456 BFGS: 1 11:10:56 36.755646 13.9654 BFGS: 2 11:10:56 28.857281 13.0273 BFGS: 3 11:10:56 22.394844 12.2009 BFGS: 4 11:10:56 16.962688 11.4461 BFGS: 5 11:10:56 12.241849 10.7029 BFGS: 6 11:10:56 8.150641 9.9868 BFGS: 7 11:10:57 4.531645 9.2796 BFGS: 8 11:10:57 1.284719 8.5730 BFGS: 9 11:10:57 -1.656336 7.8644 BFGS: 10 11:10:57 -4.336925 7.1546 BFGS: 11 11:10:57 -6.789420 6.4464 BFGS: 12 11:10:57 -9.037896 5.7439 BFGS: 13 11:10:57 -11.101074 5.0520 BFGS: 14 11:10:57 -12.994035 4.3760 BFGS: 15 11:10:57 -14.728958 3.7214 BFGS: 16 11:10:57 -16.315032 3.0935 BFGS: 17 11:10:57 -17.758015 2.4975 BFGS: 18 11:10:57 -19.045424 1.9377 BFGS: 19 11:10:57 -20.146070 1.4154 BFGS: 20 11:10:57 -21.070713 1.1722 BFGS: 21 11:10:57 -21.840740 1.1008 BFGS: 22 11:10:57 -22.450609 1.0962 BFGS: 23 11:10:57 -22.945151 1.0662 BFGS: 24 11:10:57 -23.348319 1.0230 BFGS: 25 11:10:57 -23.667140 0.9780 BFGS: 26 11:10:57 -23.909650 0.9387 BFGS: 27 11:10:57 -24.102181 0.9117 BFGS: 28 11:10:57 -24.266897 0.9670 BFGS: 29 11:10:57 -24.419272 0.9935 BFGS: 30 11:10:57 -24.567999 0.9990 BFGS: 31 11:10:57 -24.716949 0.9896 BFGS: 32 11:10:57 -24.867294 0.9696 BFGS: 33 11:10:57 -25.018925 0.9420 BFGS: 34 11:10:57 -25.171200 0.9092 BFGS: 35 11:10:57 -25.323320 0.8868 BFGS: 36 11:10:57 -25.474504 0.9232 BFGS: 37 11:10:57 -25.624063 0.9524 BFGS: 38 11:10:57 -25.771429 0.9746 BFGS: 39 11:10:57 -25.916143 0.9900 BFGS: 40 11:10:57 -26.057841 0.9982 BFGS: 41 11:10:57 -26.196224 0.9989 BFGS: 42 11:10:57 -26.331031 0.9918 BFGS: 43 11:10:57 -26.462018 0.9762 BFGS: 44 11:10:57 -26.588937 0.9517 BFGS: 45 11:10:57 -26.711527 0.9177 BFGS: 46 11:10:57 -26.829512 0.8741 BFGS: 47 11:10:57 -26.942608 0.8206 BFGS: 48 11:10:57 -27.050547 0.7576 BFGS: 49 11:10:57 -27.153103 0.6856 BFGS: 50 11:10:57 -27.250130 0.6060 BFGS: 51 11:10:57 -27.341599 0.5204 BFGS: 52 11:10:57 -27.427621 0.4311 BFGS: 53 11:10:57 -27.508456 0.3916 BFGS: 54 11:10:57 -27.585102 0.3928 BFGS: 55 11:10:57 -27.654576 0.3830 BFGS: 56 11:10:57 -27.720557 0.3729 BFGS: 57 11:10:57 -27.783554 0.3624 BFGS: 58 11:10:57 -27.843900 0.3514 BFGS: 59 11:10:57 -27.901714 0.3399 BFGS: 60 11:10:57 -27.956883 0.3279 BFGS: 61 11:10:57 -28.009089 0.3155 BFGS: 62 11:10:57 -28.057865 0.3029 BFGS: 63 11:10:57 -28.102685 0.2903 BFGS: 64 11:10:57 -28.143078 0.2779 BFGS: 65 11:10:57 -28.178733 0.2659 BFGS: 66 11:10:57 -28.209591 0.2546 BFGS: 67 11:10:57 -28.235861 0.2434 BFGS: 68 11:10:58 -28.257986 0.2315 BFGS: 69 11:10:58 -28.276605 0.2178 BFGS: 70 11:10:58 -28.292702 0.2306 BFGS: 71 11:10:58 -28.307728 0.2479 BFGS: 72 11:10:58 -28.322987 0.2622 BFGS: 73 11:10:58 -28.339013 0.2730 BFGS: 74 11:10:58 -28.355826 0.2803 BFGS: 75 11:10:58 -28.373347 0.2843 BFGS: 76 11:10:58 -28.391512 0.2854 BFGS: 77 11:10:58 -28.410254 0.2842 BFGS: 78 11:10:58 -28.429487 0.2810 BFGS: 79 11:10:58 -28.449108 0.2761 BFGS: 80 11:10:58 -28.469007 0.2697 BFGS: 81 11:10:58 -28.489066 0.2621 BFGS: 82 11:10:58 -28.509171 0.2535 BFGS: 83 11:10:58 -28.529211 0.2440 BFGS: 84 11:10:58 -28.549078 0.2337 BFGS: 85 11:10:58 -28.568670 0.2228 BFGS: 86 11:10:58 -28.587890 0.2113 BFGS: 87 11:10:58 -28.606646 0.1993 BFGS: 88 11:10:58 -28.624851 0.1869 BFGS: 89 11:10:58 -28.642421 0.1741 BFGS: 90 11:10:58 -28.659275 0.1642 BFGS: 91 11:10:58 -28.675335 0.1612 BFGS: 92 11:10:58 -28.690522 0.1572 BFGS: 93 11:10:58 -28.704761 0.1523 BFGS: 94 11:10:58 -28.717969 0.1464 BFGS: 95 11:10:58 -28.730063 0.1396 BFGS: 96 11:10:58 -28.740951 0.1318 BFGS: 97 11:10:58 -28.750526 0.1230 BFGS: 98 11:10:58 -28.758659 0.1130 BFGS: 99 11:10:58 -28.765171 0.1014 BFGS: 100 11:10:58 -28.769765 0.0869 BFGS: 101 11:10:58 -28.771597 0.0777 BFGS: 102 11:10:58 -28.773349 0.0730 BFGS: 103 11:10:58 -28.777001 0.0609 BFGS: 104 11:10:58 -28.779994 0.0510 BFGS: 105 11:10:58 -28.782731 0.0572 BFGS: 106 11:10:58 -28.785290 0.0615 BFGS: 107 11:10:58 -28.787682 0.0641 BFGS: 108 11:10:58 -28.789906 0.0650 BFGS: 109 11:10:58 -28.791954 0.0640 BFGS: 110 11:10:59 -28.793813 0.0610 BFGS: 111 11:10:59 -28.795483 0.0568 BFGS: 112 11:10:59 -28.797036 0.0484 BFGS: 113 11:10:59 -28.798374 0.0394 BFGS: 114 11:10:59 -28.801225 0.0461 BFGS: 115 11:10:59 -28.805810 0.0560 BFGS: 116 11:10:59 -28.811888 0.0457 BFGS: 117 11:10:59 -28.816361 0.0230 BFGS: 118 11:10:59 -28.819628 0.0263 BFGS: 119 11:10:59 -28.820809 0.0240 BFGS: 120 11:10:59 -28.822400 0.0185 BFGS: 121 11:10:59 -28.823537 0.0139 BFGS: 122 11:10:59 -28.824056 0.0127 BFGS: 123 11:10:59 -28.824172 0.0123 BFGS: 124 11:10:59 -28.824207 0.0091 BFGS: 125 11:10:59 -28.824224 0.0065 BFGS: 126 11:10:59 -28.824231 0.0063 BFGS: 127 11:10:59 -28.824236 0.0090 BFGS: 128 11:10:59 -28.824248 0.0109 BFGS: 129 11:10:59 -28.824276 0.0122 BFGS: 130 11:10:59 -28.824335 0.0121 BFGS: 131 11:10:59 -28.824419 0.0089 BFGS: 132 11:10:59 -28.824482 0.0034 BFGS: 133 11:10:59 -28.824502 0.0007 BFGS: 134 11:10:59 -28.824504 0.0001 BFGS: 135 11:10:59 -28.824504 0.0000 BFGS: 136 11:10:59 -28.824504 0.0000 BFGS: 137 11:10:59 -28.824504 0.0000 BFGS: 138 11:10:59 -28.824504 0.0000 Minimization converged after 138 steps. Maximum force component: 3.278767835408247e-09 eV/Angstrom Maximum stress component: 1.5764748679438378e-10 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'] basis = [[0.17285845 0.17285845 0.17285845] [0.32714155 0.82714155 0.67285845] [0.82714155 0.67285845 0.32714155] [0.67285845 0.32714155 0.82714155] [0.85179136 0.85179136 0.85179136] [0.64820864 0.14820864 0.35179136] [0.14820864 0.35179136 0.64820864] [0.35179136 0.64820864 0.14820864] [0.3547837 0.23878494 0.56045828] [0.1452163 0.76121506 0.06045828] [0.6452163 0.73878494 0.93954172] [0.8547837 0.26121506 0.43954172] [0.56045828 0.3547837 0.23878494] [0.06045828 0.1452163 0.76121506] [0.93954172 0.6452163 0.73878494] [0.43954172 0.8547837 0.26121506] [0.23878494 0.56045828 0.3547837 ] [0.76121506 0.06045828 0.1452163 ] [0.73878494 0.93954172 0.6452163 ] [0.26121506 0.43954172 0.8547837 ]] cellpar = Cell([8.675830918183541, 8.675830918183541, 8.675830918183541]) forces = [[ 2.66803690e-09 2.66803690e-09 2.66803690e-09] [-2.66803690e-09 -2.66803690e-09 2.66803690e-09] [-2.66803690e-09 2.66803690e-09 -2.66803690e-09] [ 2.66803690e-09 -2.66803690e-09 -2.66803690e-09] [ 1.62218318e-09 1.62218318e-09 1.62218318e-09] [-1.62218318e-09 -1.62218318e-09 1.62218318e-09] [-1.62218318e-09 1.62218318e-09 -1.62218318e-09] [ 1.62218318e-09 -1.62218318e-09 -1.62218318e-09] [-1.65130892e-09 1.91716411e-09 -3.27876784e-09] [ 1.65130892e-09 -1.91716411e-09 -3.27876784e-09] [ 1.65130892e-09 1.91716411e-09 3.27876784e-09] [-1.65130892e-09 -1.91716411e-09 3.27876784e-09] [-3.27876784e-09 -1.65130892e-09 1.91716411e-09] [-3.27876784e-09 1.65130892e-09 -1.91716411e-09] [ 3.27876784e-09 1.65130892e-09 1.91716411e-09] [ 3.27876784e-09 -1.65130892e-09 -1.91716411e-09] [ 1.91716411e-09 -3.27876784e-09 -1.65130892e-09] [-1.91716411e-09 -3.27876784e-09 1.65130892e-09] [ 1.91716411e-09 3.27876784e-09 1.65130892e-09] [-1.91716411e-09 3.27876784e-09 -1.65130892e-09]] stress = [-1.57647487e-10 -1.57647487e-10 -1.57647487e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.376033749438542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1