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 19:55:04 48.665357 13.574796 BFGS: 1 19:55:04 38.242744 12.177532 BFGS: 2 19:55:04 29.394564 10.947576 BFGS: 3 19:55:04 21.957954 9.791716 BFGS: 4 19:55:04 15.615234 8.669778 BFGS: 5 19:55:05 10.248161 7.604203 BFGS: 6 19:55:05 5.616633 6.569789 BFGS: 7 19:55:05 1.600613 5.556740 BFGS: 8 19:55:06 -1.830909 4.567914 BFGS: 9 19:55:06 -4.686760 3.611461 BFGS: 10 19:55:07 -7.007613 2.699300 BFGS: 11 19:55:07 -8.738868 2.421662 BFGS: 12 19:55:07 -10.023135 2.379912 BFGS: 13 19:55:08 -11.059277 2.322181 BFGS: 14 19:55:08 -11.941469 2.256074 BFGS: 15 19:55:09 -12.718379 2.186567 BFGS: 16 19:55:09 -13.417375 2.116404 BFGS: 17 19:55:10 -14.054369 2.047071 BFGS: 18 19:55:11 -14.638648 1.979440 BFGS: 19 19:55:11 -15.175650 1.914082 BFGS: 20 19:55:11 -15.668709 1.851399 BFGS: 21 19:55:11 -16.120172 1.791674 BFGS: 22 19:55:12 -16.532097 1.735103 BFGS: 23 19:55:12 -16.906671 1.681791 BFGS: 24 19:55:12 -17.246422 1.631771 BFGS: 25 19:55:12 -17.554267 1.585001 BFGS: 26 19:55:12 -17.833474 1.541384 BFGS: 27 19:55:12 -18.087534 1.500773 BFGS: 28 19:55:12 -18.320014 1.462988 BFGS: 29 19:55:12 -18.534400 1.427827 BFGS: 30 19:55:12 -18.733954 1.395076 BFGS: 31 19:55:12 -18.921610 1.364521 BFGS: 32 19:55:12 -19.099908 1.335947 BFGS: 33 19:55:12 -19.272727 1.261588 BFGS: 34 19:55:13 -19.465356 1.257984 BFGS: 35 19:55:13 -19.649830 1.227304 BFGS: 36 19:55:14 -19.831764 1.184565 BFGS: 37 19:55:14 -20.009393 1.178333 BFGS: 38 19:55:15 -20.184118 1.158087 BFGS: 39 19:55:15 -20.356439 1.137248 BFGS: 40 19:55:16 -20.526243 1.116979 BFGS: 41 19:55:16 -20.693607 1.097305 BFGS: 42 19:55:17 -20.858610 1.078171 BFGS: 43 19:55:17 -21.021313 1.059522 BFGS: 44 19:55:18 -21.181763 1.041307 BFGS: 45 19:55:18 -21.339996 1.023478 BFGS: 46 19:55:18 -21.496041 1.005993 BFGS: 47 19:55:18 -21.649918 0.988814 BFGS: 48 19:55:18 -21.801642 0.971910 BFGS: 49 19:55:19 -21.951225 0.955255 BFGS: 50 19:55:19 -22.098677 0.938827 BFGS: 51 19:55:19 -22.244007 0.939819 BFGS: 52 19:55:19 -22.387223 0.943152 BFGS: 53 19:55:19 -22.528332 0.945165 BFGS: 54 19:55:20 -22.667346 0.945969 BFGS: 55 19:55:21 -22.804272 0.945675 BFGS: 56 19:55:21 -22.939124 0.944372 BFGS: 57 19:55:22 -23.071912 0.942151 BFGS: 58 19:55:22 -23.202651 0.939097 BFGS: 59 19:55:22 -23.331447 0.954929 BFGS: 60 19:55:22 -23.459246 0.937280 BFGS: 61 19:55:23 -23.584971 0.928474 BFGS: 62 19:55:23 -23.708565 0.920928 BFGS: 63 19:55:24 -23.830049 0.913362 BFGS: 64 19:55:24 -23.949462 0.905572 BFGS: 65 19:55:24 -24.066839 0.897536 BFGS: 66 19:55:25 -24.182216 0.889257 BFGS: 67 19:55:25 -24.295624 0.880746 BFGS: 68 19:55:25 -24.407094 0.872012 BFGS: 69 19:55:26 -24.516653 0.863062 BFGS: 70 19:55:26 -24.624327 0.853904 BFGS: 71 19:55:26 -24.730139 0.844547 BFGS: 72 19:55:26 -24.834111 0.834997 BFGS: 73 19:55:27 -24.936263 0.825263 BFGS: 74 19:55:27 -25.036614 0.815355 BFGS: 75 19:55:27 -25.135182 0.805283 BFGS: 76 19:55:27 -25.231985 0.795055 BFGS: 77 19:55:27 -25.327038 0.784682 BFGS: 78 19:55:28 -25.420358 0.774171 BFGS: 79 19:55:28 -25.511960 0.763531 BFGS: 80 19:55:29 -25.601860 0.752770 BFGS: 81 19:55:29 -25.690071 0.741896 BFGS: 82 19:55:29 -25.776608 0.730917 BFGS: 83 19:55:29 -25.861485 0.719839 BFGS: 84 19:55:30 -25.944715 0.708671 BFGS: 85 19:55:30 -26.026311 0.697419 BFGS: 86 19:55:30 -26.106286 0.686089 BFGS: 87 19:55:30 -26.184653 0.674689 BFGS: 88 19:55:30 -26.261422 0.663223 BFGS: 89 19:55:30 -26.336608 0.651699 BFGS: 90 19:55:30 -26.410221 0.640123 BFGS: 91 19:55:31 -26.482272 0.628499 BFGS: 92 19:55:31 -26.552774 0.616834 BFGS: 93 19:55:31 -26.621738 0.605134 BFGS: 94 19:55:32 -26.689174 0.593404 BFGS: 95 19:55:32 -26.755095 0.581651 BFGS: 96 19:55:32 -26.819512 0.569879 BFGS: 97 19:55:32 -26.882434 0.558095 BFGS: 98 19:55:32 -26.943875 0.546303 BFGS: 99 19:55:33 -27.003844 0.534509 BFGS: 100 19:55:33 -27.062352 0.522718 BFGS: 101 19:55:34 -27.119412 0.510934 BFGS: 102 19:55:34 -27.175033 0.499162 BFGS: 103 19:55:34 -27.229226 0.487406 BFGS: 104 19:55:34 -27.282003 0.475670 BFGS: 105 19:55:35 -27.333375 0.463958 BFGS: 106 19:55:35 -27.383353 0.452275 BFGS: 107 19:55:35 -27.431947 0.440623 BFGS: 108 19:55:35 -27.479169 0.429008 BFGS: 109 19:55:36 -27.525031 0.417432 BFGS: 110 19:55:36 -27.569542 0.405900 BFGS: 111 19:55:36 -27.612715 0.394413 BFGS: 112 19:55:36 -27.654560 0.382977 BFGS: 113 19:55:37 -27.695089 0.371595 BFGS: 114 19:55:37 -27.734314 0.360268 BFGS: 115 19:55:37 -27.772245 0.349000 BFGS: 116 19:55:37 -27.808894 0.337793 BFGS: 117 19:55:38 -27.844273 0.326650 BFGS: 118 19:55:38 -27.878395 0.315572 BFGS: 119 19:55:38 -27.911270 0.304564 BFGS: 120 19:55:38 -27.942913 0.293626 BFGS: 121 19:55:38 -27.973334 0.282763 BFGS: 122 19:55:39 -28.002547 0.271978 BFGS: 123 19:55:39 -28.030565 0.261272 BFGS: 124 19:55:39 -28.057401 0.250649 BFGS: 125 19:55:39 -28.083069 0.240113 BFGS: 126 19:55:39 -28.107583 0.229666 BFGS: 127 19:55:40 -28.130957 0.219311 BFGS: 128 19:55:40 -28.153205 0.209050 BFGS: 129 19:55:40 -28.174343 0.198886 BFGS: 130 19:55:40 -28.194387 0.188822 BFGS: 131 19:55:40 -28.213350 0.178861 BFGS: 132 19:55:40 -28.231249 0.169005 BFGS: 133 19:55:41 -28.248100 0.159257 BFGS: 134 19:55:41 -28.263919 0.149621 BFGS: 135 19:55:41 -28.278723 0.140100 BFGS: 136 19:55:41 -28.292528 0.130698 BFGS: 137 19:55:41 -28.305351 0.121418 BFGS: 138 19:55:42 -28.317211 0.112264 BFGS: 139 19:55:42 -28.328124 0.103241 BFGS: 140 19:55:42 -28.338109 0.094352 BFGS: 141 19:55:42 -28.347184 0.085602 BFGS: 142 19:55:43 -28.355368 0.076996 BFGS: 143 19:55:43 -28.362680 0.068539 BFGS: 144 19:55:43 -28.369138 0.060237 BFGS: 145 19:55:43 -28.374762 0.052094 BFGS: 146 19:55:43 -28.379572 0.044117 BFGS: 147 19:55:43 -28.383585 0.036316 BFGS: 148 19:55:44 -28.386821 0.028705 BFGS: 149 19:55:44 -28.389299 0.021303 BFGS: 150 19:55:44 -28.391036 0.014143 BFGS: 151 19:55:44 -28.392051 0.008800 BFGS: 152 19:55:45 -28.392365 0.007130 BFGS: 153 19:55:45 -28.392374 0.006729 BFGS: 154 19:55:45 -28.392459 0.005404 BFGS: 155 19:55:45 -28.392541 0.008482 BFGS: 156 19:55:45 -28.392625 0.013808 BFGS: 157 19:55:45 -28.392673 0.016017 BFGS: 158 19:55:45 -28.392721 0.016834 BFGS: 159 19:55:46 -28.392814 0.016741 BFGS: 160 19:55:46 -28.393007 0.014462 BFGS: 161 19:55:46 -28.393334 0.012336 BFGS: 162 19:55:46 -28.393695 0.016717 BFGS: 163 19:55:46 -28.393920 0.020818 BFGS: 164 19:55:46 -28.394019 0.021896 BFGS: 165 19:55:47 -28.394126 0.022273 BFGS: 166 19:55:47 -28.394455 0.023538 BFGS: 167 19:55:47 -28.395521 0.028445 BFGS: 168 19:55:47 -28.398659 0.041373 BFGS: 169 19:55:47 -28.402003 0.052673 BFGS: 170 19:55:47 -28.405361 0.061629 BFGS: 171 19:55:47 -28.408620 0.067451 BFGS: 172 19:55:48 -28.412162 0.069298 BFGS: 173 19:55:48 -28.417846 0.079319 BFGS: 174 19:55:48 -28.430357 0.101766 BFGS: 175 19:55:48 -28.442982 0.098235 BFGS: 176 19:55:48 -28.452030 0.100525 BFGS: 177 19:55:49 -28.459993 0.102205 BFGS: 178 19:55:49 -28.467493 0.103178 BFGS: 179 19:55:49 -28.474566 0.103816 BFGS: 180 19:55:49 -28.481393 0.103827 BFGS: 181 19:55:50 -28.487851 0.103608 BFGS: 182 19:55:50 -28.494072 0.102720 BFGS: 183 19:55:50 -28.499861 0.101751 BFGS: 184 19:55:50 -28.505396 0.099924 BFGS: 185 19:55:50 -28.510373 0.098346 BFGS: 186 19:55:51 -28.515119 0.095350 BFGS: 187 19:55:51 -28.519105 0.093514 BFGS: 188 19:55:51 -28.523000 0.088518 BFGS: 189 19:55:51 -28.525812 0.087318 BFGS: 190 19:55:51 -28.528762 0.078646 BFGS: 191 19:55:51 -28.530475 0.077872 BFGS: 192 19:55:51 -28.532108 0.068885 BFGS: 193 19:55:51 -28.533112 0.065425 BFGS: 194 19:55:51 -28.534177 0.061217 BFGS: 195 19:55:51 -28.535988 0.052948 BFGS: 196 19:55:51 -28.539847 0.033710 BFGS: 197 19:55:51 -28.543953 0.016345 BFGS: 198 19:55:51 -28.546100 0.015746 BFGS: 199 19:55:51 -28.546684 0.012138 BFGS: 200 19:55:51 -28.546706 0.005153 BFGS: 201 19:55:51 -28.546717 0.002956 BFGS: 202 19:55:51 -28.546725 0.000537 BFGS: 203 19:55:51 -28.546728 0.000146 BFGS: 204 19:55:51 -28.546728 0.000034 BFGS: 205 19:55:51 -28.546728 0.000008 BFGS: 206 19:55:51 -28.546728 0.000003 BFGS: 207 19:55:51 -28.546728 0.000000 BFGS: 208 19:55:51 -28.546728 0.000000 BFGS: 209 19:55:51 -28.546728 0.000000 Minimization converged after 209 steps. Maximum force component: 1.216518734157317e-09 eV/Angstrom Maximum stress component: 1.0991344538580988e-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([8.743762521361681, 8.743762521361681, 8.743762521361681]) forces = [[-1.80635469e-10 -1.80635469e-10 -1.80635469e-10] [ 1.80635469e-10 1.80635469e-10 -1.80635469e-10] [ 1.80635469e-10 -1.80635469e-10 1.80635469e-10] [-1.80635469e-10 1.80635469e-10 1.80635469e-10] [-1.21651873e-09 -1.21651873e-09 -1.21651873e-09] [ 1.21651873e-09 1.21651873e-09 -1.21651873e-09] [ 1.21651873e-09 -1.21651873e-09 1.21651873e-09] [-1.21651873e-09 1.21651873e-09 1.21651873e-09] [-1.06690300e-09 -2.25478623e-10 2.73224288e-10] [ 1.06690300e-09 2.25478623e-10 2.73224288e-10] [ 1.06690300e-09 -2.25478623e-10 -2.73224288e-10] [-1.06690300e-09 2.25478623e-10 -2.73224288e-10] [ 2.73224288e-10 -1.06690300e-09 -2.25478623e-10] [ 2.73224288e-10 1.06690300e-09 2.25478623e-10] [-2.73224288e-10 1.06690300e-09 -2.25478623e-10] [-2.73224288e-10 -1.06690300e-09 2.25478623e-10] [-2.25478623e-10 2.73224288e-10 -1.06690300e-09] [ 2.25478623e-10 2.73224288e-10 1.06690300e-09] [-2.25478623e-10 -2.73224288e-10 1.06690300e-09] [ 2.25478623e-10 -2.73224288e-10 -1.06690300e-09]] stress = [-1.09913445e-11 -1.09913445e-11 -1.09913445e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.362144942578199 =============================================== ==== 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 19:55:57 46.488796 15.045584 BFGS: 1 19:55:57 36.755646 13.965359 BFGS: 2 19:55:58 28.857281 13.027318 BFGS: 3 19:55:58 22.394844 12.200941 BFGS: 4 19:55:58 16.962688 11.446084 BFGS: 5 19:55:58 12.241849 10.702930 BFGS: 6 19:55:58 8.150641 9.986757 BFGS: 7 19:55:58 4.531645 9.279566 BFGS: 8 19:55:58 1.284719 8.573015 BFGS: 9 19:55:58 -1.656336 7.864445 BFGS: 10 19:55:58 -4.336925 7.154621 BFGS: 11 19:55:58 -6.789420 6.446390 BFGS: 12 19:55:58 -9.037896 5.743867 BFGS: 13 19:55:58 -11.101074 5.051950 BFGS: 14 19:55:58 -12.994035 4.375955 BFGS: 15 19:55:58 -14.728958 3.721355 BFGS: 16 19:55:58 -16.315032 3.093537 BFGS: 17 19:55:58 -17.758015 2.497515 BFGS: 18 19:55:58 -19.045424 1.937679 BFGS: 19 19:55:58 -20.146070 1.415388 BFGS: 20 19:55:58 -21.070713 1.172184 BFGS: 21 19:55:58 -21.840740 1.100769 BFGS: 22 19:55:58 -22.450609 1.096242 BFGS: 23 19:55:58 -22.945151 1.066238 BFGS: 24 19:55:58 -23.348319 1.022959 BFGS: 25 19:55:58 -23.667140 0.978029 BFGS: 26 19:55:58 -23.909650 0.938672 BFGS: 27 19:55:58 -24.102181 0.911724 BFGS: 28 19:55:58 -24.266897 0.966951 BFGS: 29 19:55:58 -24.419272 0.993453 BFGS: 30 19:55:58 -24.567999 0.998997 BFGS: 31 19:55:58 -24.716949 0.989587 BFGS: 32 19:55:58 -24.867294 0.969577 BFGS: 33 19:55:58 -25.018925 0.942045 BFGS: 34 19:55:59 -25.171200 0.909177 BFGS: 35 19:55:59 -25.323320 0.886833 BFGS: 36 19:55:59 -25.474504 0.923232 BFGS: 37 19:55:59 -25.624063 0.952406 BFGS: 38 19:55:59 -25.771429 0.974642 BFGS: 39 19:55:59 -25.916143 0.989959 BFGS: 40 19:55:59 -26.057841 0.998170 BFGS: 41 19:55:59 -26.196224 0.998931 BFGS: 42 19:55:59 -26.331031 0.991784 BFGS: 43 19:55:59 -26.462018 0.976209 BFGS: 44 19:55:59 -26.588937 0.951685 BFGS: 45 19:55:59 -26.711527 0.917749 BFGS: 46 19:55:59 -26.829512 0.874083 BFGS: 47 19:55:59 -26.942608 0.820602 BFGS: 48 19:55:59 -27.050547 0.757555 BFGS: 49 19:55:59 -27.153103 0.685621 BFGS: 50 19:55:59 -27.250130 0.605988 BFGS: 51 19:55:59 -27.341599 0.520399 BFGS: 52 19:55:59 -27.427621 0.431101 BFGS: 53 19:55:59 -27.508456 0.391647 BFGS: 54 19:55:59 -27.585102 0.392783 BFGS: 55 19:55:59 -27.654576 0.382989 BFGS: 56 19:55:59 -27.720557 0.372900 BFGS: 57 19:55:59 -27.783554 0.362402 BFGS: 58 19:55:59 -27.843900 0.351416 BFGS: 59 19:55:59 -27.901714 0.339914 BFGS: 60 19:55:59 -27.956883 0.327921 BFGS: 61 19:55:59 -28.009089 0.315530 BFGS: 62 19:55:59 -28.057865 0.302900 BFGS: 63 19:55:59 -28.102685 0.290258 BFGS: 64 19:55:59 -28.143078 0.277863 BFGS: 65 19:55:59 -28.178733 0.265950 BFGS: 66 19:55:59 -28.209591 0.254585 BFGS: 67 19:55:59 -28.235861 0.243434 BFGS: 68 19:55:59 -28.257986 0.231548 BFGS: 69 19:56:00 -28.276605 0.217758 BFGS: 70 19:56:00 -28.292702 0.230558 BFGS: 71 19:56:00 -28.307728 0.247915 BFGS: 72 19:56:00 -28.322987 0.262230 BFGS: 73 19:56:00 -28.339013 0.273043 BFGS: 74 19:56:00 -28.355826 0.280284 BFGS: 75 19:56:00 -28.373347 0.284268 BFGS: 76 19:56:00 -28.391512 0.285441 BFGS: 77 19:56:00 -28.410254 0.284233 BFGS: 78 19:56:00 -28.429487 0.281011 BFGS: 79 19:56:00 -28.449108 0.276086 BFGS: 80 19:56:00 -28.469007 0.269718 BFGS: 81 19:56:00 -28.489066 0.262125 BFGS: 82 19:56:00 -28.509171 0.253491 BFGS: 83 19:56:00 -28.529211 0.243972 BFGS: 84 19:56:00 -28.549078 0.233695 BFGS: 85 19:56:00 -28.568670 0.222769 BFGS: 86 19:56:00 -28.587890 0.211280 BFGS: 87 19:56:00 -28.606646 0.199300 BFGS: 88 19:56:00 -28.624851 0.186885 BFGS: 89 19:56:00 -28.642421 0.174077 BFGS: 90 19:56:00 -28.659275 0.164161 BFGS: 91 19:56:00 -28.675335 0.161170 BFGS: 92 19:56:00 -28.690522 0.157198 BFGS: 93 19:56:00 -28.704761 0.152276 BFGS: 94 19:56:00 -28.717969 0.146416 BFGS: 95 19:56:00 -28.730063 0.139616 BFGS: 96 19:56:00 -28.740951 0.131845 BFGS: 97 19:56:00 -28.750526 0.123026 BFGS: 98 19:56:00 -28.758659 0.112992 BFGS: 99 19:56:00 -28.765171 0.101351 BFGS: 100 19:56:00 -28.769765 0.086867 BFGS: 101 19:56:00 -28.771597 0.077690 BFGS: 102 19:56:00 -28.773349 0.072953 BFGS: 103 19:56:00 -28.777001 0.060867 BFGS: 104 19:56:00 -28.779994 0.050991 BFGS: 105 19:56:00 -28.782731 0.057194 BFGS: 106 19:56:00 -28.785290 0.061497 BFGS: 107 19:56:00 -28.787682 0.064101 BFGS: 108 19:56:00 -28.789906 0.064985 BFGS: 109 19:56:00 -28.791954 0.063974 BFGS: 110 19:56:00 -28.793813 0.061023 BFGS: 111 19:56:00 -28.795483 0.056841 BFGS: 112 19:56:00 -28.797036 0.048393 BFGS: 113 19:56:00 -28.798374 0.039365 BFGS: 114 19:56:00 -28.801225 0.046095 BFGS: 115 19:56:00 -28.805810 0.056002 BFGS: 116 19:56:00 -28.811888 0.045733 BFGS: 117 19:56:00 -28.816361 0.023044 BFGS: 118 19:56:00 -28.819628 0.026324 BFGS: 119 19:56:00 -28.820809 0.024046 BFGS: 120 19:56:00 -28.822400 0.018451 BFGS: 121 19:56:00 -28.823537 0.013866 BFGS: 122 19:56:00 -28.824056 0.012681 BFGS: 123 19:56:00 -28.824172 0.012290 BFGS: 124 19:56:00 -28.824207 0.009077 BFGS: 125 19:56:00 -28.824224 0.006532 BFGS: 126 19:56:00 -28.824231 0.006256 BFGS: 127 19:56:00 -28.824236 0.008997 BFGS: 128 19:56:01 -28.824248 0.010860 BFGS: 129 19:56:01 -28.824276 0.012167 BFGS: 130 19:56:01 -28.824335 0.012084 BFGS: 131 19:56:01 -28.824419 0.008901 BFGS: 132 19:56:01 -28.824482 0.003387 BFGS: 133 19:56:01 -28.824502 0.000720 BFGS: 134 19:56:01 -28.824504 0.000111 BFGS: 135 19:56:01 -28.824504 0.000015 BFGS: 136 19:56:01 -28.824504 0.000001 BFGS: 137 19:56:01 -28.824504 0.000000 BFGS: 138 19:56:01 -28.824504 0.000000 Minimization converged after 138 steps. Maximum force component: 3.2787681909727187e-09 eV/Angstrom Maximum stress component: 1.5764782445830172e-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([8.675830918183536, 8.675830918183536, 8.675830918183536]) forces = [[ 2.66804206e-09 2.66804206e-09 2.66804206e-09] [-2.66804206e-09 -2.66804206e-09 2.66804206e-09] [-2.66804206e-09 2.66804206e-09 -2.66804206e-09] [ 2.66804206e-09 -2.66804206e-09 -2.66804206e-09] [ 1.62217694e-09 1.62217694e-09 1.62217694e-09] [-1.62217694e-09 -1.62217694e-09 1.62217694e-09] [-1.62217694e-09 1.62217694e-09 -1.62217694e-09] [ 1.62217694e-09 -1.62217694e-09 -1.62217694e-09] [-1.65131576e-09 1.91716731e-09 -3.27876819e-09] [ 1.65131576e-09 -1.91716731e-09 -3.27876819e-09] [ 1.65131576e-09 1.91716731e-09 3.27876819e-09] [-1.65131576e-09 -1.91716731e-09 3.27876819e-09] [-3.27876819e-09 -1.65131576e-09 1.91716731e-09] [-3.27876819e-09 1.65131576e-09 -1.91716731e-09] [ 3.27876819e-09 1.65131576e-09 1.91716731e-09] [ 3.27876819e-09 -1.65131576e-09 -1.91716731e-09] [ 1.91716731e-09 -3.27876819e-09 -1.65131576e-09] [-1.91716731e-09 -3.27876819e-09 1.65131576e-09] [ 1.91716731e-09 3.27876819e-09 1.65131576e-09] [-1.91716731e-09 3.27876819e-09 -1.65131576e-09]] stress = [-1.57647824e-10 -1.57647824e-10 -1.57647824e-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