element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB6CD5_aP26_2_i_6i_i_5i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5164', '1.1876042', '1.63933', '108.9539', '91.8338', '70.9555', '0.083228244', '0.1859174', '0.86199369', '0.40510321', '0.55506786', '0.14889328', '0.61755821', '0.31458941', '0.06589737', '0.29830021', '0.31215065', '0.25573352', '0.19374608', '0.11870118', '0.26148292', '0.84407762', '0.23444338', '0.5801423', '0.74444762', '0.094632568', '0.43078149', '0.7326156', '0.54208207', '0.39827392', '0.15636825', '0.18215808', '0.69318445', '0.79757671', '0.17839392', '0.86928672', '0.51017979', '0.4093769', '0.16513239', '0.1797417', '0.2794584', '0.31800372', '0.71001701', '0.25280064', '0.50664044'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.08322824 0.1859174 0.86199369] [0.40510321 0.55506786 0.14889328] [0.61755821 0.31458941 0.06589737] [0.29830021 0.31215065 0.25573352] [0.19374608 0.11870118 0.26148292] [0.84407762 0.23444338 0.5801423 ] [0.74444762 0.09463257 0.43078149] [0.7326156 0.54208207 0.39827392] [0.15636825 0.18215808 0.69318445] [0.79757671 0.17839392 0.86928672] [0.51017979 0.4093769 0.16513239] [0.1797417 0.2794584 0.31800372] [0.71001701 0.25280064 0.50664044]] spacegroup = 2 cell = [[5.5164, 0, 0], [2.1377050017953, 6.192717417685, 0], [-0.28938587055385, -3.0074832585138, 8.5235418992155]] ========================================= Step Time Energy fmax BFGS: 0 19:53:37 -62.648924 12.350490 BFGS: 1 19:53:38 -66.027889 10.684024 BFGS: 2 19:53:39 -68.911444 9.271379 BFGS: 3 19:53:40 -71.358837 8.033004 BFGS: 4 19:53:40 -73.453166 6.934424 BFGS: 5 19:53:40 -75.252960 5.954266 BFGS: 6 19:53:41 -76.800170 5.078258 BFGS: 7 19:53:42 -78.125208 4.295816 BFGS: 8 19:53:42 -79.235207 3.607774 BFGS: 9 19:53:43 -80.151122 3.004894 BFGS: 10 19:53:44 -80.900208 2.469776 BFGS: 11 19:53:45 -81.506936 1.982900 BFGS: 12 19:53:45 -81.972632 1.544512 BFGS: 13 19:53:46 -82.303795 1.158594 BFGS: 14 19:53:47 -82.534282 0.823767 BFGS: 15 19:53:48 -82.696900 0.561611 BFGS: 16 19:53:49 -82.816006 0.597634 BFGS: 17 19:53:50 -82.911819 0.607052 BFGS: 18 19:53:51 -83.002238 0.563809 BFGS: 19 19:53:51 -83.098950 0.615057 BFGS: 20 19:53:52 -83.201255 0.761151 BFGS: 21 19:53:53 -83.282760 0.778548 BFGS: 22 19:53:54 -83.361024 0.606855 BFGS: 23 19:53:54 -83.430332 0.514591 BFGS: 24 19:53:55 -83.488260 0.442240 BFGS: 25 19:53:56 -83.557642 0.577699 BFGS: 26 19:53:56 -83.635290 0.667002 BFGS: 27 19:53:57 -83.707259 0.628595 BFGS: 28 19:53:58 -83.767258 0.591918 BFGS: 29 19:53:59 -83.824650 0.560494 BFGS: 30 19:53:59 -83.878102 0.497729 BFGS: 31 19:54:00 -83.926659 0.551980 BFGS: 32 19:54:01 -83.971952 0.525295 BFGS: 33 19:54:02 -84.014331 0.497969 BFGS: 34 19:54:02 -84.053297 0.473380 BFGS: 35 19:54:03 -84.093740 0.440804 BFGS: 36 19:54:03 -84.131178 0.457229 BFGS: 37 19:54:04 -84.170780 0.586772 BFGS: 38 19:54:05 -84.210696 0.717628 BFGS: 39 19:54:06 -84.243478 0.832107 BFGS: 40 19:54:06 -84.285130 0.919675 BFGS: 41 19:54:07 -84.325826 0.945195 BFGS: 42 19:54:08 -84.369414 0.920898 BFGS: 43 19:54:08 -84.418276 0.835337 BFGS: 44 19:54:09 -84.477638 0.701398 BFGS: 45 19:54:09 -84.540102 0.711142 BFGS: 46 19:54:10 -84.609494 0.728372 BFGS: 47 19:54:11 -84.666393 0.685774 BFGS: 48 19:54:11 -84.720017 0.524017 BFGS: 49 19:54:12 -84.767483 0.553701 BFGS: 50 19:54:13 -84.824625 0.629594 BFGS: 51 19:54:13 -84.872336 0.579218 BFGS: 52 19:54:14 -84.921336 0.528284 BFGS: 53 19:54:14 -84.956638 0.632015 BFGS: 54 19:54:15 -85.009268 0.495015 BFGS: 55 19:54:16 -85.049633 0.402824 BFGS: 56 19:54:16 -85.099576 0.524691 BFGS: 57 19:54:17 -85.145780 0.370441 BFGS: 58 19:54:18 -85.178078 0.332084 BFGS: 59 19:54:18 -85.195736 0.305790 BFGS: 60 19:54:19 -85.219170 0.365443 BFGS: 61 19:54:19 -85.240268 0.290906 BFGS: 62 19:54:20 -85.258659 0.286983 BFGS: 63 19:54:20 -85.275285 0.255021 BFGS: 64 19:54:21 -85.290661 0.220812 BFGS: 65 19:54:22 -85.305128 0.226347 BFGS: 66 19:54:22 -85.319084 0.235373 BFGS: 67 19:54:23 -85.332670 0.233160 BFGS: 68 19:54:23 -85.345712 0.229473 BFGS: 69 19:54:24 -85.358392 0.246531 BFGS: 70 19:54:25 -85.370674 0.260638 BFGS: 71 19:54:25 -85.381433 0.270878 BFGS: 72 19:54:26 -85.393180 0.271338 BFGS: 73 19:54:26 -85.404660 0.270527 BFGS: 74 19:54:27 -85.416101 0.262991 BFGS: 75 19:54:27 -85.427385 0.254983 BFGS: 76 19:54:28 -85.438703 0.249604 BFGS: 77 19:54:29 -85.449963 0.250606 BFGS: 78 19:54:29 -85.461327 0.250216 BFGS: 79 19:54:30 -85.472683 0.248612 BFGS: 80 19:54:30 -85.484191 0.247587 BFGS: 81 19:54:31 -85.495690 0.251100 BFGS: 82 19:54:32 -85.507369 0.250125 BFGS: 83 19:54:32 -85.518740 0.277139 BFGS: 84 19:54:33 -85.530080 0.262098 BFGS: 85 19:54:33 -85.542398 0.249491 BFGS: 86 19:54:34 -85.553952 0.247721 BFGS: 87 19:54:34 -85.567783 0.231550 BFGS: 88 19:54:35 -85.579029 0.229756 BFGS: 89 19:54:35 -85.590795 0.208450 BFGS: 90 19:54:36 -85.601837 0.203479 BFGS: 91 19:54:37 -85.613625 0.194937 BFGS: 92 19:54:37 -85.623209 0.190212 BFGS: 93 19:54:38 -85.633227 0.184760 BFGS: 94 19:54:38 -85.643431 0.185066 BFGS: 95 19:54:39 -85.654463 0.182485 BFGS: 96 19:54:39 -85.666830 0.165870 BFGS: 97 19:54:40 -85.678421 0.205584 BFGS: 98 19:54:40 -85.701404 0.294695 BFGS: 99 19:54:41 -85.721862 0.280354 BFGS: 100 19:54:41 -85.740543 0.227853 BFGS: 101 19:54:42 -85.754196 0.201762 BFGS: 102 19:54:43 -85.762430 0.219730 BFGS: 103 19:54:43 -85.769306 0.224369 BFGS: 104 19:54:44 -85.775680 0.223328 BFGS: 105 19:54:44 -85.781962 0.218668 BFGS: 106 19:54:45 -85.787873 0.210803 BFGS: 107 19:54:46 -85.793618 0.202502 BFGS: 108 19:54:46 -85.799250 0.192465 BFGS: 109 19:54:47 -85.804789 0.181540 BFGS: 110 19:54:47 -85.810259 0.169721 BFGS: 111 19:54:48 -85.815679 0.163278 BFGS: 112 19:54:48 -85.821064 0.161570 BFGS: 113 19:54:49 -85.826427 0.159302 BFGS: 114 19:54:50 -85.831865 0.156461 BFGS: 115 19:54:50 -85.837200 0.153004 BFGS: 116 19:54:51 -85.842520 0.148931 BFGS: 117 19:54:51 -85.847819 0.144199 BFGS: 118 19:54:52 -85.853078 0.138806 BFGS: 119 19:54:52 -85.858273 0.132733 BFGS: 120 19:54:53 -85.863374 0.130786 BFGS: 121 19:54:53 -85.868344 0.129664 BFGS: 122 19:54:54 -85.878464 0.126137 BFGS: 123 19:54:55 -85.883216 0.128256 BFGS: 124 19:54:55 -85.887708 0.122981 BFGS: 125 19:54:56 -85.891884 0.114010 BFGS: 126 19:54:56 -85.896006 0.100318 BFGS: 127 19:54:57 -85.900302 0.127831 BFGS: 128 19:54:57 -85.904684 0.135824 BFGS: 129 19:54:58 -85.904868 0.121913 BFGS: 130 19:54:59 -85.911922 0.130927 BFGS: 131 19:54:59 -85.918645 0.135437 BFGS: 132 19:55:00 -85.926066 0.136327 BFGS: 133 19:55:00 -85.930692 0.138087 BFGS: 134 19:55:01 -85.934626 0.125264 BFGS: 135 19:55:01 -85.940327 0.116946 BFGS: 136 19:55:02 -85.943998 0.136221 BFGS: 137 19:55:02 -85.947526 0.130235 BFGS: 138 19:55:03 -85.950852 0.113049 BFGS: 139 19:55:03 -85.954002 0.096147 BFGS: 140 19:55:04 -85.956940 0.084470 BFGS: 141 19:55:04 -85.959663 0.072262 BFGS: 142 19:55:05 -85.962182 0.077007 BFGS: 143 19:55:05 -85.964546 0.085384 BFGS: 144 19:55:06 -85.966808 0.100784 BFGS: 145 19:55:06 -85.969092 0.090152 BFGS: 146 19:55:07 -85.971065 0.087205 BFGS: 147 19:55:07 -85.973864 0.106635 BFGS: 148 19:55:08 -85.976202 0.103086 BFGS: 149 19:55:08 -85.977851 0.065178 BFGS: 150 19:55:09 -85.978865 0.057302 BFGS: 151 19:55:09 -85.980667 0.067734 BFGS: 152 19:55:10 -85.981894 0.071603 BFGS: 153 19:55:10 -85.983501 0.066691 BFGS: 154 19:55:11 -85.984656 0.058544 BFGS: 155 19:55:11 -85.985646 0.057824 BFGS: 156 19:55:11 -85.986920 0.056777 BFGS: 157 19:55:12 -85.988350 0.069946 BFGS: 158 19:55:12 -85.990102 0.094253 BFGS: 159 19:55:13 -85.989772 0.272370 BFGS: 160 19:55:13 -85.993215 0.083183 BFGS: 161 19:55:14 -85.994739 0.055408 BFGS: 162 19:55:14 -85.998302 0.073767 BFGS: 163 19:55:15 -86.000500 0.110808 BFGS: 164 19:55:15 -86.002524 0.116891 BFGS: 165 19:55:16 -86.004537 0.100210 BFGS: 166 19:55:16 -86.006519 0.083382 BFGS: 167 19:55:17 -86.008425 0.070950 BFGS: 168 19:55:17 -86.010109 0.066959 BFGS: 169 19:55:18 -86.011750 0.075411 BFGS: 170 19:55:18 -86.013802 0.078260 BFGS: 171 19:55:19 -86.016057 0.093233 BFGS: 172 19:55:19 -86.018449 0.098525 BFGS: 173 19:55:20 -86.020750 0.095965 BFGS: 174 19:55:20 -86.023140 0.088359 BFGS: 175 19:55:21 -86.025524 0.087504 BFGS: 176 19:55:21 -86.027798 0.087369 BFGS: 177 19:55:22 -86.029948 0.083040 BFGS: 178 19:55:22 -86.031988 0.081406 BFGS: 179 19:55:23 -86.033943 0.077827 BFGS: 180 19:55:24 -86.035842 0.078154 BFGS: 181 19:55:24 -86.037711 0.079178 BFGS: 182 19:55:25 -86.039570 0.080408 BFGS: 183 19:55:25 -86.041434 0.080420 BFGS: 184 19:55:26 -86.043308 0.078836 BFGS: 185 19:55:26 -86.045189 0.075906 BFGS: 186 19:55:27 -86.047065 0.071903 BFGS: 187 19:55:27 -86.048910 0.071083 BFGS: 188 19:55:28 -86.050685 0.072144 BFGS: 189 19:55:28 -86.052343 0.072805 BFGS: 190 19:55:29 -86.053844 0.073196 BFGS: 191 19:55:29 -86.055177 0.073318 BFGS: 192 19:55:30 -86.056340 0.072428 BFGS: 193 19:55:30 -86.057587 0.067672 BFGS: 194 19:55:30 -86.059228 0.068330 BFGS: 195 19:55:30 -86.061222 0.065174 BFGS: 196 19:55:31 -86.062829 0.066807 BFGS: 197 19:55:31 -86.064312 0.073501 BFGS: 198 19:55:32 -86.065693 0.076600 BFGS: 199 19:55:32 -86.067065 0.075036 BFGS: 200 19:55:33 -86.068347 0.072251 BFGS: 201 19:55:33 -86.069568 0.068872 BFGS: 202 19:55:34 -86.070814 0.075159 BFGS: 203 19:55:34 -86.072116 0.079574 BFGS: 204 19:55:34 -86.073483 0.080816 BFGS: 205 19:55:35 -86.074903 0.079153 BFGS: 206 19:55:35 -86.076350 0.076563 BFGS: 207 19:55:36 -86.077861 0.074264 BFGS: 208 19:55:36 -86.079260 0.069147 BFGS: 209 19:55:37 -86.080575 0.065889 BFGS: 210 19:55:37 -86.081795 0.066988 BFGS: 211 19:55:38 -86.082930 0.068582 BFGS: 212 19:55:38 -86.084020 0.070351 BFGS: 213 19:55:39 -86.085135 0.071825 BFGS: 214 19:55:39 -86.086368 0.074993 BFGS: 215 19:55:40 -86.087722 0.082117 BFGS: 216 19:55:40 -86.089448 0.093144 BFGS: 217 19:55:40 -86.091373 0.114258 BFGS: 218 19:55:41 -86.093224 0.148941 BFGS: 219 19:55:41 -86.094876 0.125380 BFGS: 220 19:55:42 -86.096351 0.104255 BFGS: 221 19:55:42 -86.097625 0.094830 BFGS: 222 19:55:43 -86.098753 0.093655 BFGS: 223 19:55:43 -86.099776 0.090906 BFGS: 224 19:55:44 -86.100727 0.087416 BFGS: 225 19:55:44 -86.101616 0.083384 BFGS: 226 19:55:44 -86.102460 0.079061 BFGS: 227 19:55:45 -86.103270 0.074475 BFGS: 228 19:55:45 -86.104051 0.069674 BFGS: 229 19:55:46 -86.104813 0.064675 BFGS: 230 19:55:46 -86.105559 0.059521 BFGS: 231 19:55:47 -86.106295 0.054232 BFGS: 232 19:55:47 -86.107025 0.049368 BFGS: 233 19:55:48 -86.107753 0.053345 BFGS: 234 19:55:48 -86.108483 0.057188 BFGS: 235 19:55:48 -86.109219 0.060812 BFGS: 236 19:55:49 -86.110012 0.118000 BFGS: 237 19:55:49 -86.110752 0.112765 BFGS: 238 19:55:50 -86.111519 0.106773 BFGS: 239 19:55:50 -86.112304 0.101054 BFGS: 240 19:55:50 -86.113115 0.095206 BFGS: 241 19:55:51 -86.114212 0.089493 BFGS: 242 19:55:51 -86.117625 0.116554 BFGS: 243 19:55:52 -86.118927 0.121353 BFGS: 244 19:55:52 -86.121116 0.121079 BFGS: 245 19:55:53 -86.125678 0.089091 BFGS: 246 19:55:53 -86.128663 0.081629 BFGS: 247 19:55:54 -86.130975 0.078154 BFGS: 248 19:55:54 -86.132609 0.085774 BFGS: 249 19:55:54 -86.134036 0.100128 BFGS: 250 19:55:55 -86.135412 0.095435 BFGS: 251 19:55:55 -86.136639 0.077964 BFGS: 252 19:55:56 -86.137509 0.095099 BFGS: 253 19:55:56 -86.138596 0.104227 BFGS: 254 19:55:57 -86.139898 0.084624 BFGS: 255 19:55:57 -86.141413 0.077038 BFGS: 256 19:55:57 -86.142971 0.072812 BFGS: 257 19:55:58 -86.144842 0.081220 BFGS: 258 19:55:58 -86.146523 0.107215 BFGS: 259 19:55:59 -86.147986 0.110849 BFGS: 260 19:55:59 -86.149721 0.115651 BFGS: 261 19:56:00 -86.151596 0.115477 BFGS: 262 19:56:00 -86.153470 0.107051 BFGS: 263 19:56:00 -86.155221 0.092391 BFGS: 264 19:56:01 -86.156790 0.073098 BFGS: 265 19:56:01 -86.158187 0.076916 BFGS: 266 19:56:02 -86.158331 0.164358 BFGS: 267 19:56:02 -86.159611 0.123549 BFGS: 268 19:56:03 -86.160733 0.107433 BFGS: 269 19:56:03 -86.162206 0.096394 BFGS: 270 19:56:03 -86.162788 0.094618 BFGS: 271 19:56:04 -86.163938 0.112707 BFGS: 272 19:56:04 -86.164674 0.135583 BFGS: 273 19:56:04 -86.165401 0.159320 BFGS: 274 19:56:05 -86.166232 0.185014 BFGS: 275 19:56:05 -86.167297 0.216608 BFGS: 276 19:56:06 -86.168611 0.239996 BFGS: 277 19:56:06 -86.170426 0.256102 BFGS: 278 19:56:07 -86.172382 0.263842 BFGS: 279 19:56:07 -86.174611 0.261891 BFGS: 280 19:56:07 -86.176421 0.259959 BFGS: 281 19:56:08 -86.178891 0.229092 BFGS: 282 19:56:08 -86.181554 0.177545 BFGS: 283 19:56:09 -86.183736 0.144380 BFGS: 284 19:56:09 -86.184593 0.143600 BFGS: 285 19:56:09 -86.185678 0.163238 BFGS: 286 19:56:10 -86.186639 0.179507 BFGS: 287 19:56:10 -86.187688 0.192827 BFGS: 288 19:56:11 -86.188854 0.203097 BFGS: 289 19:56:11 -86.190120 0.210378 BFGS: 290 19:56:11 -86.191454 0.214818 BFGS: 291 19:56:12 -86.192816 0.216486 BFGS: 292 19:56:12 -86.194171 0.215582 BFGS: 293 19:56:13 -86.195486 0.212275 BFGS: 294 19:56:13 -86.196672 0.207111 BFGS: 295 19:56:13 -86.197731 0.200542 BFGS: 296 19:56:14 -86.198684 0.192897 BFGS: 297 19:56:14 -86.199547 0.184410 BFGS: 298 19:56:15 -86.200336 0.175284 BFGS: 299 19:56:15 -86.201065 0.165675 BFGS: 300 19:56:15 -86.201749 0.155723 BFGS: 301 19:56:16 -86.202400 0.145546 BFGS: 302 19:56:16 -86.203036 0.135260 BFGS: 303 19:56:17 -86.203672 0.124968 BFGS: 304 19:56:17 -86.204328 0.114783 BFGS: 305 19:56:17 -86.205022 0.104807 BFGS: 306 19:56:18 -86.205711 0.100923 BFGS: 307 19:56:18 -86.206520 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20:51:06 -86.247154 0.004341 BFGS: 9797 20:51:06 -86.247145 0.013863 BFGS: 9798 20:51:06 -86.247159 0.004142 BFGS: 9799 20:51:07 -86.247162 0.004007 BFGS: 9800 20:51:07 -86.246913 0.015954 BFGS: 9801 20:51:07 -86.247132 0.014068 BFGS: 9802 20:51:08 -86.247039 0.008869 BFGS: 9803 20:51:08 -86.247115 0.006261 BFGS: 9804 20:51:09 -86.246925 0.015802 BFGS: 9805 20:51:09 -86.247154 0.004341 BFGS: 9806 20:51:09 -86.247145 0.013863 BFGS: 9807 20:51:10 -86.247159 0.004141 BFGS: 9808 20:51:10 -86.247162 0.004006 BFGS: 9809 20:51:10 -86.246913 0.015953 BFGS: 9810 20:51:10 -86.247132 0.014068 BFGS: 9811 20:51:10 -86.247039 0.008868 BFGS: 9812 20:51:10 -86.247115 0.006260 BFGS: 9813 20:51:11 -86.246925 0.015801 BFGS: 9814 20:51:11 -86.247154 0.004340 BFGS: 9815 20:51:11 -86.247145 0.013863 BFGS: 9816 20:51:12 -86.247159 0.004140 BFGS: 9817 20:51:12 -86.247162 0.004005 BFGS: 9818 20:51:12 -86.246913 0.015954 BFGS: 9819 20:51:12 -86.247132 0.014068 BFGS: 9820 20:51:13 -86.247039 0.008866 BFGS: 9821 20:51:13 -86.247115 0.006260 BFGS: 9822 20:51:14 -86.246925 0.015801 BFGS: 9823 20:51:14 -86.247154 0.004339 BFGS: 9824 20:51:15 -86.247145 0.013863 BFGS: 9825 20:51:15 -86.247159 0.004140 BFGS: 9826 20:51:16 -86.247162 0.004004 BFGS: 9827 20:51:16 -86.246913 0.015951 BFGS: 9828 20:51:17 -86.247132 0.014068 BFGS: 9829 20:51:17 -86.247039 0.008867 BFGS: 9830 20:51:18 -86.247115 0.006259 BFGS: 9831 20:51:18 -86.246925 0.015799 BFGS: 9832 20:51:18 -86.247154 0.004338 BFGS: 9833 20:51:19 -86.247145 0.013863 BFGS: 9834 20:51:19 -86.247159 0.004139 BFGS: 9835 20:51:19 -86.247162 0.004004 BFGS: 9836 20:51:20 -86.246913 0.015954 BFGS: 9837 20:51:20 -86.247132 0.014068 BFGS: 9838 20:51:21 -86.247039 0.008863 BFGS: 9839 20:51:21 -86.247115 0.006258 BFGS: 9840 20:51:21 -86.246925 0.015800 BFGS: 9841 20:51:21 -86.247154 0.004337 BFGS: 9842 20:51:21 -86.247145 0.013863 BFGS: 9843 20:51:22 -86.247159 0.004138 BFGS: 9844 20:51:22 -86.247162 0.004003 BFGS: 9845 20:51:23 -86.246913 0.015949 BFGS: 9846 20:51:23 -86.247132 0.014067 BFGS: 9847 20:51:23 -86.247040 0.008862 BFGS: 9848 20:51:24 -86.247115 0.006258 BFGS: 9849 20:51:24 -86.246925 0.015799 BFGS: 9850 20:51:25 -86.247154 0.004337 BFGS: 9851 20:51:25 -86.247145 0.013863 BFGS: 9852 20:51:25 -86.247159 0.004137 BFGS: 9853 20:51:26 -86.247162 0.004002 BFGS: 9854 20:51:26 -86.246913 0.015959 BFGS: 9855 20:51:27 -86.247132 0.014068 BFGS: 9856 20:51:27 -86.247040 0.008860 BFGS: 9857 20:51:28 -86.247115 0.006257 BFGS: 9858 20:51:28 -86.246925 0.015800 BFGS: 9859 20:51:28 -86.247154 0.004335 BFGS: 9860 20:51:29 -86.247145 0.013863 BFGS: 9861 20:51:29 -86.247159 0.004136 BFGS: 9862 20:51:29 -86.247162 0.004001 BFGS: 9863 20:51:30 -86.246913 0.015953 BFGS: 9864 20:51:30 -86.247132 0.014068 BFGS: 9865 20:51:30 -86.247040 0.008858 BFGS: 9866 20:51:30 -86.247115 0.006256 BFGS: 9867 20:51:30 -86.246926 0.015798 BFGS: 9868 20:51:30 -86.247154 0.004335 BFGS: 9869 20:51:30 -86.247145 0.013863 BFGS: 9870 20:51:30 -86.247159 0.004135 BFGS: 9871 20:51:31 -86.247162 0.004000 BFGS: 9872 20:51:31 -86.246913 0.015954 BFGS: 9873 20:51:32 -86.247132 0.014068 BFGS: 9874 20:51:32 -86.247040 0.008857 BFGS: 9875 20:51:33 -86.247115 0.006256 BFGS: 9876 20:51:33 -86.246926 0.015799 BFGS: 9877 20:51:33 -86.247154 0.004334 BFGS: 9878 20:51:34 -86.247145 0.013863 BFGS: 9879 20:51:34 -86.247159 0.004135 BFGS: 9880 20:51:35 -86.247162 0.004000 BFGS: 9881 20:51:35 -86.246913 0.015954 BFGS: 9882 20:51:35 -86.247132 0.014068 BFGS: 9883 20:51:36 -86.247040 0.008855 BFGS: 9884 20:51:36 -86.247115 0.006255 BFGS: 9885 20:51:36 -86.246926 0.015798 BFGS: 9886 20:51:37 -86.247154 0.004333 BFGS: 9887 20:51:37 -86.247145 0.013863 BFGS: 9888 20:51:38 -86.247159 0.004134 BFGS: 9889 20:51:38 -86.247162 0.003999 BFGS: 9890 20:51:38 -86.246913 0.015954 BFGS: 9891 20:51:39 -86.247132 0.014068 BFGS: 9892 20:51:39 -86.247040 0.008855 BFGS: 9893 20:51:39 -86.247115 0.006254 BFGS: 9894 20:51:40 -86.246926 0.015797 BFGS: 9895 20:51:40 -86.247154 0.004332 BFGS: 9896 20:51:40 -86.247145 0.013863 BFGS: 9897 20:51:41 -86.247159 0.004133 BFGS: 9898 20:51:41 -86.247162 0.003998 BFGS: 9899 20:51:42 -86.246913 0.015961 BFGS: 9900 20:51:42 -86.247132 0.014068 BFGS: 9901 20:51:43 -86.247040 0.008852 BFGS: 9902 20:51:43 -86.247115 0.006253 BFGS: 9903 20:51:44 -86.246926 0.015798 BFGS: 9904 20:51:44 -86.247154 0.004331 BFGS: 9905 20:51:44 -86.247145 0.013863 BFGS: 9906 20:51:45 -86.247159 0.004132 BFGS: 9907 20:51:46 -86.247162 0.003997 BFGS: 9908 20:51:46 -86.246913 0.015953 BFGS: 9909 20:51:47 -86.247132 0.014068 BFGS: 9910 20:51:47 -86.247040 0.008851 BFGS: 9911 20:51:48 -86.247115 0.006252 BFGS: 9912 20:51:48 -86.246926 0.015796 BFGS: 9913 20:51:49 -86.247154 0.004331 BFGS: 9914 20:51:49 -86.247145 0.013863 BFGS: 9915 20:51:50 -86.247159 0.004131 BFGS: 9916 20:51:50 -86.247162 0.003996 BFGS: 9917 20:51:50 -86.246913 0.015954 BFGS: 9918 20:51:51 -86.247132 0.014068 BFGS: 9919 20:51:51 -86.247040 0.008850 BFGS: 9920 20:51:52 -86.247115 0.006252 BFGS: 9921 20:51:52 -86.246926 0.015796 BFGS: 9922 20:51:52 -86.247154 0.004330 BFGS: 9923 20:51:53 -86.247145 0.013863 BFGS: 9924 20:51:53 -86.247159 0.004130 BFGS: 9925 20:51:54 -86.247162 0.003995 BFGS: 9926 20:51:54 -86.246913 0.015955 BFGS: 9927 20:51:55 -86.247132 0.014068 BFGS: 9928 20:51:55 -86.247040 0.008848 BFGS: 9929 20:51:55 -86.247115 0.006251 BFGS: 9930 20:51:56 -86.246926 0.015795 BFGS: 9931 20:51:56 -86.247154 0.004329 BFGS: 9932 20:51:57 -86.247145 0.013863 BFGS: 9933 20:51:57 -86.247159 0.004130 BFGS: 9934 20:51:57 -86.247162 0.003995 BFGS: 9935 20:51:58 -86.246913 0.015956 BFGS: 9936 20:51:58 -86.247132 0.014068 BFGS: 9937 20:51:59 -86.247040 0.008846 BFGS: 9938 20:51:59 -86.247115 0.006250 BFGS: 9939 20:52:00 -86.246926 0.015795 BFGS: 9940 20:52:00 -86.247154 0.004328 BFGS: 9941 20:52:00 -86.247145 0.013863 BFGS: 9942 20:52:01 -86.247159 0.004129 BFGS: 9943 20:52:01 -86.247162 0.003994 BFGS: 9944 20:52:01 -86.246913 0.015954 BFGS: 9945 20:52:02 -86.247132 0.014068 BFGS: 9946 20:52:02 -86.247040 0.008845 BFGS: 9947 20:52:03 -86.247115 0.006250 BFGS: 9948 20:52:03 -86.246926 0.015794 BFGS: 9949 20:52:03 -86.247154 0.004327 BFGS: 9950 20:52:03 -86.247145 0.013863 BFGS: 9951 20:52:03 -86.247159 0.004128 BFGS: 9952 20:52:03 -86.247162 0.003993 BFGS: 9953 20:52:04 -86.246913 0.015954 BFGS: 9954 20:52:04 -86.247132 0.014068 BFGS: 9955 20:52:04 -86.247040 0.008844 BFGS: 9956 20:52:04 -86.247115 0.006249 BFGS: 9957 20:52:04 -86.246926 0.015794 BFGS: 9958 20:52:04 -86.247154 0.004327 BFGS: 9959 20:52:04 -86.247145 0.013863 BFGS: 9960 20:52:04 -86.247159 0.004127 BFGS: 9961 20:52:05 -86.247162 0.003992 BFGS: 9962 20:52:05 -86.246913 0.015954 BFGS: 9963 20:52:05 -86.247132 0.014068 BFGS: 9964 20:52:06 -86.247040 0.008841 BFGS: 9965 20:52:06 -86.247115 0.006248 BFGS: 9966 20:52:07 -86.246926 0.015792 BFGS: 9967 20:52:07 -86.247154 0.004326 BFGS: 9968 20:52:07 -86.247145 0.013863 BFGS: 9969 20:52:08 -86.247159 0.004126 BFGS: 9970 20:52:08 -86.247162 0.003991 BFGS: 9971 20:52:09 -86.246913 0.015955 BFGS: 9972 20:52:09 -86.247132 0.014068 BFGS: 9973 20:52:09 -86.247040 0.008841 BFGS: 9974 20:52:10 -86.247115 0.006249 BFGS: 9975 20:52:10 -86.246926 0.015795 BFGS: 9976 20:52:10 -86.247154 0.004325 BFGS: 9977 20:52:11 -86.247145 0.013863 BFGS: 9978 20:52:11 -86.247159 0.004125 BFGS: 9979 20:52:11 -86.247162 0.003991 BFGS: 9980 20:52:12 -86.246913 0.015952 BFGS: 9981 20:52:12 -86.247132 0.014068 BFGS: 9982 20:52:13 -86.247040 0.008838 BFGS: 9983 20:52:13 -86.247115 0.006247 BFGS: 9984 20:52:14 -86.246926 0.015792 BFGS: 9985 20:52:14 -86.247154 0.004324 BFGS: 9986 20:52:14 -86.247145 0.013862 BFGS: 9987 20:52:15 -86.247159 0.004124 BFGS: 9988 20:52:15 -86.247162 0.003990 BFGS: 9989 20:52:15 -86.246913 0.015933 BFGS: 9990 20:52:16 -86.247132 0.014068 BFGS: 9991 20:52:16 -86.247040 0.008844 BFGS: 9992 20:52:16 -86.247115 0.006247 BFGS: 9993 20:52:17 -86.246926 0.015785 BFGS: 9994 20:52:17 -86.247154 0.004324 BFGS: 9995 20:52:18 -86.247145 0.013862 BFGS: 9996 20:52:18 -86.247159 0.004125 BFGS: 9997 20:52:18 -86.247162 0.003989 BFGS: 9998 20:52:19 -86.246913 0.015967 BFGS: 9999 20:52:20 -86.247132 0.014069 BFGS: 10000 20:52:20 -86.247040 0.008834 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.006576915959165876 eV/Angstrom Maximum stress component: 7.375882200240306e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.04115952 0.19420589 0.85840894] [0.95884048 0.80579411 0.14159106] [0.43550758 0.67776211 0.10297331] [0.56449242 0.32223789 0.89702669] [0.55628132 0.32803516 0.05193611] [0.44371868 0.67196484 0.94806389] [0.37905659 0.34136239 0.1776764 ] [0.62094341 0.65863761 0.8223236 ] [0.32650685 0.07341866 0.14421584] [0.67349315 0.92658134 0.85578416] [0.99820884 0.21460523 0.49545581] [0.00179116 0.78539477 0.50454419] [0.8152017 0.0640396 0.41950425] [0.1847983 0.9359604 0.58049575] [0.80587155 0.45597373 0.29507377] [0.19412845 0.54402627 0.70492623] [0.19652638 0.1908655 0.58165028] [0.80347362 0.8091345 0.41834972] [0.59332445 0.19815979 0.94255012] [0.40667555 0.80184021 0.05744988] [0.51948815 0.45198358 0.14765499] [0.48051185 0.54801642 0.85234501] [0.30327866 0.24549655 0.20597985] [0.69672134 0.75450345 0.79402015] [0.85311315 0.22420468 0.43505549] [0.14688685 0.77579532 0.56494451]] cellpar = Cell([[6.888849446897794, -0.3670154224164169, -0.9078988513444128], [2.119473546238059, 5.771553168733511, -0.4646156131298557], [-1.5043311912495596, -3.1678261617195034, 11.060401747649996]]) forces = [[-3.73970456e-05 -4.56190591e-05 -1.68945125e-04] [ 3.73970456e-05 4.56190591e-05 1.68945125e-04] [ 1.31940984e-04 2.40953673e-04 1.31283105e-05] [-1.31940984e-04 -2.40953673e-04 -1.31283105e-05] [-4.39278597e-03 6.84153715e-04 -6.39977135e-03] [ 4.39278597e-03 -6.84153715e-04 6.39977135e-03] [-5.05729485e-05 -1.03938898e-04 -1.37490765e-04] [ 5.05729485e-05 1.03938898e-04 1.37490765e-04] [ 1.16691113e-04 2.25789661e-04 -1.63167388e-04] [-1.16691113e-04 -2.25789661e-04 1.63167388e-04] [ 2.02644384e-04 9.25311885e-05 3.36364136e-05] [-2.02644384e-04 -9.25311885e-05 -3.36364136e-05] [-1.41226523e-04 2.74862106e-05 -2.87831437e-05] [ 1.41226523e-04 -2.74862106e-05 2.87831437e-05] [ 4.17974129e-03 -4.45671903e-05 6.57691596e-03] [-4.17974129e-03 4.45671903e-05 -6.57691596e-03] [-4.74636772e-03 1.94859405e-03 -4.24046330e-03] [ 4.74636772e-03 -1.94859405e-03 4.24046330e-03] [ 2.93402671e-05 -4.45482664e-05 1.80858913e-04] [-2.93402671e-05 4.45482664e-05 -1.80858913e-04] [ 1.15905870e-04 3.72511123e-05 -1.51466556e-04] [-1.15905870e-04 -3.72511123e-05 1.51466556e-04] [-1.76004409e-04 1.51559158e-04 -1.20119637e-04] [ 1.76004409e-04 -1.51559158e-04 1.20119637e-04] [ 4.77558770e-03 -1.70960592e-03 4.09032921e-03] [-4.77558770e-03 1.70960592e-03 -4.09032921e-03]] stress = [ 2.34552919e-05 2.35695577e-05 -7.37588220e-05 -3.51168631e-06 -1.61044109e-05 -2.56084167e-05] energy per atom = -3.275404481041846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0