element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A2BC_aP24_2_6i_3i_3i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2002', '1.2909393', '0.74900546', '78.0027', '73.4856', '77.971', '0.54928235', '0.63205028', '0.25803969', '0.67967856', '0.67772518', '0.75235359', '0.29997796', '0.060124997', '0.73982472', '0.19050576', '0.0011125745', '0.24718965', '0.14772968', '0.69470037', '0.67865961', '0.021560467', '0.63226915', '0.18278214', '0.43960818', '0.84775569', '0.98755441', '0.15396227', '0.85024099', '0.96918072', '0.35162579', '0.65174003', '0.96806353', '0.4945621', '0.70677929', '0.99015392', '0.27343002', '0.93128882', '0.98518605', '0.1766726', '0.71159503', '0.95159921'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.54928235 0.63205028 0.25803969] [0.67967856 0.67772518 0.75235359] [0.29997796 0.060125 0.73982472] [0.19050576 0.00111257 0.24718965] [0.14772968 0.69470037 0.67865961] [0.02156047 0.63226915 0.18278214] [0.43960818 0.84775569 0.98755441] [0.15396227 0.85024099 0.96918072] [0.35162579 0.65174003 0.96806353] [0.4945621 0.70677929 0.99015392] [0.27343002 0.93128882 0.98518605] [0.1766726 0.71159503 0.95159921]] spacegroup = 2 cell = [[9.2002, 0, 0], [2.4752261190363, 11.616109902615, 0], [1.9588102557374, 1.0471659646056, 6.523219053856]] ========================================= Step Time Energy fmax BFGS: 0 17:01:40 -44.818341 7.677591 BFGS: 1 17:01:40 -48.458667 4.569753 BFGS: 2 17:01:41 -51.293993 3.895244 BFGS: 3 17:01:41 -53.578453 3.352182 BFGS: 4 17:01:42 -55.511121 2.886342 BFGS: 5 17:01:42 -57.157863 2.479423 BFGS: 6 17:01:43 -58.564929 2.120376 BFGS: 7 17:01:44 -59.767865 1.801092 BFGS: 8 17:01:44 -60.793002 1.515328 BFGS: 9 17:01:45 -61.659078 1.265771 BFGS: 10 17:01:45 -62.380101 1.061548 BFGS: 11 17:01:46 -62.967368 0.885503 BFGS: 12 17:01:47 -63.430635 0.739028 BFGS: 13 17:01:48 -63.786720 0.640971 BFGS: 14 17:01:49 -64.053095 0.594627 BFGS: 15 17:01:49 -64.247893 0.567171 BFGS: 16 17:01:50 -64.390137 0.549965 BFGS: 17 17:01:51 -64.499400 0.585666 BFGS: 18 17:01:51 -64.593754 0.644184 BFGS: 19 17:01:51 -64.686170 0.686314 BFGS: 20 17:01:52 -64.781316 0.710129 BFGS: 21 17:01:52 -64.879925 0.717874 BFGS: 22 17:01:52 -64.982165 0.712774 BFGS: 23 17:01:53 -65.087274 0.697512 BFGS: 24 17:01:53 -65.194253 0.674233 BFGS: 25 17:01:53 -65.302121 0.644653 BFGS: 26 17:01:53 -65.410014 0.614798 BFGS: 27 17:01:53 -65.517210 0.581843 BFGS: 28 17:01:54 -65.623137 0.545650 BFGS: 29 17:01:54 -65.727353 0.506856 BFGS: 30 17:01:54 -65.829527 0.466016 BFGS: 31 17:01:55 -65.929417 0.423699 BFGS: 32 17:01:55 -66.026830 0.389322 BFGS: 33 17:01:55 -66.121589 0.377693 BFGS: 34 17:01:55 -66.213478 0.366236 BFGS: 35 17:01:55 -66.302182 0.355103 BFGS: 36 17:01:55 -66.387214 0.344501 BFGS: 37 17:01:55 -66.467831 0.334725 BFGS: 38 17:01:56 -66.542934 0.326207 BFGS: 39 17:01:56 -66.610273 0.331887 BFGS: 40 17:01:56 -66.663683 0.393744 BFGS: 41 17:01:56 -66.705840 0.442316 BFGS: 42 17:01:56 -66.743767 0.456820 BFGS: 43 17:01:56 -66.789400 0.426406 BFGS: 44 17:01:56 -66.851562 0.362512 BFGS: 45 17:01:56 -66.927170 0.324938 BFGS: 46 17:01:56 -66.999600 0.319302 BFGS: 47 17:01:56 -67.062355 0.312446 BFGS: 48 17:01:56 -67.118254 0.305148 BFGS: 49 17:01:56 -67.169200 0.297702 BFGS: 50 17:01:56 -67.216439 0.290215 BFGS: 51 17:01:57 -67.260775 0.282730 BFGS: 52 17:01:57 -67.302734 0.275269 BFGS: 53 17:01:58 -67.342671 0.267844 BFGS: 54 17:01:58 -67.380835 0.260468 BFGS: 55 17:01:58 -67.417408 0.253149 BFGS: 56 17:01:59 -67.452527 0.245903 BFGS: 57 17:01:59 -67.486301 0.238734 BFGS: 58 17:01:59 -67.518822 0.231652 BFGS: 59 17:01:59 -67.550163 0.225170 BFGS: 60 17:01:59 -67.580393 0.219650 BFGS: 61 17:01:59 -67.609569 0.214244 BFGS: 62 17:01:59 -67.637746 0.208951 BFGS: 63 17:01:59 -67.664972 0.207316 BFGS: 64 17:01:59 -67.691292 0.208129 BFGS: 65 17:01:59 -67.716747 0.208752 BFGS: 66 17:01:59 -67.741377 0.209192 BFGS: 67 17:01:59 -67.765218 0.209453 BFGS: 68 17:01:59 -67.788303 0.209542 BFGS: 69 17:01:59 -67.810654 0.209462 BFGS: 70 17:01:59 -67.832301 0.210679 BFGS: 71 17:01:59 -67.853275 0.212813 BFGS: 72 17:01:59 -67.873603 0.214581 BFGS: 73 17:01:59 -67.893312 0.215994 BFGS: 74 17:01:59 -67.912426 0.217062 BFGS: 75 17:01:59 -67.930972 0.217800 BFGS: 76 17:01:59 -67.948972 0.218221 BFGS: 77 17:01:59 -67.966449 0.218338 BFGS: 78 17:02:00 -67.983426 0.218167 BFGS: 79 17:02:00 -67.999923 0.217720 BFGS: 80 17:02:00 -68.015961 0.217015 BFGS: 81 17:02:00 -68.031559 0.216064 BFGS: 82 17:02:00 -68.046736 0.214882 BFGS: 83 17:02:00 -68.061510 0.213484 BFGS: 84 17:02:00 -68.075899 0.211884 BFGS: 85 17:02:00 -68.089920 0.210094 BFGS: 86 17:02:00 -68.103589 0.208129 BFGS: 87 17:02:00 -68.116923 0.206000 BFGS: 88 17:02:00 -68.129938 0.203720 BFGS: 89 17:02:00 -68.142649 0.201300 BFGS: 90 17:02:00 -68.155072 0.198752 BFGS: 91 17:02:00 -68.167224 0.196086 BFGS: 92 17:02:00 -68.179118 0.193313 BFGS: 93 17:02:00 -68.190772 0.190441 BFGS: 94 17:02:00 -68.202201 0.187479 BFGS: 95 17:02:00 -68.213422 0.184434 BFGS: 96 17:02:00 -68.224451 0.181313 BFGS: 97 17:02:00 -68.235306 0.178122 BFGS: 98 17:02:00 -68.246006 0.174864 BFGS: 99 17:02:00 -68.256568 0.171544 BFGS: 100 17:02:01 -68.267014 0.168162 BFGS: 101 17:02:01 -68.277363 0.164719 BFGS: 102 17:02:01 -68.287640 0.161214 BFGS: 103 17:02:01 -68.297866 0.157642 BFGS: 104 17:02:01 -68.308068 0.154810 BFGS: 105 17:02:01 -68.318272 0.152207 BFGS: 106 17:02:01 -68.328509 0.149462 BFGS: 107 17:02:01 -68.338808 0.146569 BFGS: 108 17:02:01 -68.349206 0.143517 BFGS: 109 17:02:01 -68.359738 0.140294 BFGS: 110 17:02:01 -68.370447 0.136886 BFGS: 111 17:02:01 -68.381377 0.135156 BFGS: 112 17:02:01 -68.392579 0.138334 BFGS: 113 17:02:01 -68.404112 0.141308 BFGS: 114 17:02:01 -68.416042 0.144052 BFGS: 115 17:02:01 -68.428450 0.146531 BFGS: 116 17:02:01 -68.441434 0.148690 BFGS: 117 17:02:01 -68.455116 0.150448 BFGS: 118 17:02:01 -68.469656 0.151675 BFGS: 119 17:02:01 -68.485279 0.152158 BFGS: 120 17:02:02 -68.502311 0.151518 BFGS: 121 17:02:02 -68.521292 0.148994 BFGS: 122 17:02:03 -68.543245 0.142672 BFGS: 123 17:02:03 -68.564535 0.131472 BFGS: 124 17:02:03 -68.583637 0.136525 BFGS: 125 17:02:04 -68.601058 0.139453 BFGS: 126 17:02:04 -68.611285 0.136350 BFGS: 127 17:02:04 -68.619808 0.131487 BFGS: 128 17:02:05 -68.627345 0.125715 BFGS: 129 17:02:05 -68.634105 0.118966 BFGS: 130 17:02:05 -68.640177 0.111367 BFGS: 131 17:02:05 -68.645620 0.102732 BFGS: 132 17:02:05 -68.650515 0.094164 BFGS: 133 17:02:06 -68.654980 0.093488 BFGS: 134 17:02:06 -68.659194 0.092691 BFGS: 135 17:02:06 -68.663425 0.091734 BFGS: 136 17:02:07 -68.668076 0.094295 BFGS: 137 17:02:07 -68.673761 0.099067 BFGS: 138 17:02:07 -68.681407 0.103942 BFGS: 139 17:02:08 -68.692602 0.108434 BFGS: 140 17:02:08 -68.710484 0.118327 BFGS: 141 17:02:08 -68.728881 0.146336 BFGS: 142 17:02:08 -68.748232 0.170018 BFGS: 143 17:02:08 -68.761860 0.182798 BFGS: 144 17:02:08 -68.772788 0.189398 BFGS: 145 17:02:08 -68.782238 0.192772 BFGS: 146 17:02:08 -68.790683 0.193384 BFGS: 147 17:02:08 -68.798359 0.192142 BFGS: 148 17:02:08 -68.805416 0.188892 BFGS: 149 17:02:08 -68.811962 0.184058 BFGS: 150 17:02:09 -68.818093 0.177317 BFGS: 151 17:02:09 -68.823904 0.168859 BFGS: 152 17:02:09 -68.829495 0.158230 BFGS: 153 17:02:09 -68.834985 0.151823 BFGS: 154 17:02:09 -68.840518 0.143039 BFGS: 155 17:02:09 -68.846283 0.130326 BFGS: 156 17:02:09 -68.852542 0.133709 BFGS: 157 17:02:09 -68.859708 0.136366 BFGS: 158 17:02:09 -68.868339 0.135635 BFGS: 159 17:02:09 -68.876399 0.127622 BFGS: 160 17:02:09 -68.883747 0.112890 BFGS: 161 17:02:09 -68.888733 0.100853 BFGS: 162 17:02:09 -68.893255 0.089824 BFGS: 163 17:02:09 -68.898179 0.093581 BFGS: 164 17:02:10 -68.905061 0.109063 BFGS: 165 17:02:10 -68.914204 0.121839 BFGS: 166 17:02:10 -68.924851 0.097166 BFGS: 167 17:02:10 -68.931903 0.098298 BFGS: 168 17:02:10 -68.937843 0.089691 BFGS: 169 17:02:10 -68.943025 0.089994 BFGS: 170 17:02:10 -68.947578 0.095929 BFGS: 171 17:02:10 -68.951570 0.101300 BFGS: 172 17:02:10 -68.955083 0.106260 BFGS: 173 17:02:11 -68.958227 0.110667 BFGS: 174 17:02:11 -68.961174 0.114401 BFGS: 175 17:02:11 -68.964182 0.117058 BFGS: 176 17:02:11 -68.967620 0.118112 BFGS: 177 17:02:11 -68.971974 0.116975 BFGS: 178 17:02:11 -68.977887 0.112726 BFGS: 179 17:02:12 -68.986275 0.106766 BFGS: 180 17:02:12 -68.996438 0.105383 BFGS: 181 17:02:12 -69.005736 0.108113 BFGS: 182 17:02:13 -69.010169 0.070873 BFGS: 183 17:02:13 -69.012981 0.057250 BFGS: 184 17:02:14 -69.014487 0.050374 BFGS: 185 17:02:14 -69.015851 0.049778 BFGS: 186 17:02:15 -69.018306 0.071447 BFGS: 187 17:02:15 -69.021190 0.081884 BFGS: 188 17:02:16 -69.024176 0.080346 BFGS: 189 17:02:16 -69.027477 0.085187 BFGS: 190 17:02:16 -69.031877 0.078749 BFGS: 191 17:02:17 -69.038358 0.085450 BFGS: 192 17:02:17 -69.045592 0.119604 BFGS: 193 17:02:17 -69.053148 0.119347 BFGS: 194 17:02:17 -69.058832 0.111036 BFGS: 195 17:02:18 -69.062541 0.075273 BFGS: 196 17:02:18 -69.064351 0.079348 BFGS: 197 17:02:18 -69.065527 0.080988 BFGS: 198 17:02:18 -69.066539 0.080112 BFGS: 199 17:02:19 -69.067790 0.077173 BFGS: 200 17:02:19 -69.070608 0.086333 BFGS: 201 17:02:19 -69.075767 0.120158 BFGS: 202 17:02:19 -69.082228 0.125968 BFGS: 203 17:02:19 -69.086734 0.084179 BFGS: 204 17:02:20 -69.089069 0.049242 BFGS: 205 17:02:20 -69.090073 0.039656 BFGS: 206 17:02:20 -69.090724 0.043504 BFGS: 207 17:02:20 -69.091733 0.049806 BFGS: 208 17:02:20 -69.093061 0.058296 BFGS: 209 17:02:21 -69.095111 0.069641 BFGS: 210 17:02:21 -69.097652 0.071195 BFGS: 211 17:02:21 -69.099994 0.075791 BFGS: 212 17:02:21 -69.101325 0.055733 BFGS: 213 17:02:21 -69.101935 0.036955 BFGS: 214 17:02:22 -69.102412 0.034261 BFGS: 215 17:02:22 -69.103006 0.042301 BFGS: 216 17:02:22 -69.103817 0.071642 BFGS: 217 17:02:22 -69.105072 0.092779 BFGS: 218 17:02:22 -69.107100 0.104055 BFGS: 219 17:02:23 -69.109957 0.108471 BFGS: 220 17:02:23 -69.112828 0.070486 BFGS: 221 17:02:23 -69.114457 0.039946 BFGS: 222 17:02:23 -69.115100 0.042478 BFGS: 223 17:02:23 -69.115471 0.044016 BFGS: 224 17:02:24 -69.116311 0.044098 BFGS: 225 17:02:24 -69.118847 0.055369 BFGS: 226 17:02:24 -69.122850 0.126187 BFGS: 227 17:02:25 -69.126190 0.129452 BFGS: 228 17:02:25 -69.130110 0.144954 BFGS: 229 17:02:25 -69.133992 0.139622 BFGS: 230 17:02:25 -69.137948 0.136404 BFGS: 231 17:02:26 -69.141208 0.105363 BFGS: 232 17:02:26 -69.144293 0.101056 BFGS: 233 17:02:26 -69.145758 0.078443 BFGS: 234 17:02:26 -69.147035 0.060173 BFGS: 235 17:02:26 -69.147302 0.044684 BFGS: 236 17:02:26 -69.148055 0.071047 BFGS: 237 17:02:26 -69.149359 0.149356 BFGS: 238 17:02:26 -69.151002 0.160710 BFGS: 239 17:02:26 -69.154532 0.219836 BFGS: 240 17:02:26 -69.160595 0.190742 BFGS: 241 17:02:26 -69.166203 0.118679 BFGS: 242 17:02:26 -69.169966 0.098493 BFGS: 243 17:02:27 -69.172756 0.106752 BFGS: 244 17:02:27 -69.174803 0.095906 BFGS: 245 17:02:27 -69.176472 0.139726 BFGS: 246 17:02:28 -69.177736 0.086993 BFGS: 247 17:02:28 -69.179185 0.062089 BFGS: 248 17:02:29 -69.180584 0.057092 BFGS: 249 17:02:29 -69.181328 0.070382 BFGS: 250 17:02:29 -69.181914 0.051377 BFGS: 251 17:02:29 -69.182780 0.090403 BFGS: 252 17:02:29 -69.184120 0.076020 BFGS: 253 17:02:29 -69.186245 0.124902 BFGS: 254 17:02:29 -69.188509 0.122638 BFGS: 255 17:02:29 -69.191724 0.151422 BFGS: 256 17:02:29 -69.195521 0.128308 BFGS: 257 17:02:29 -69.199520 0.160851 BFGS: 258 17:02:29 -69.202560 0.108996 BFGS: 259 17:02:29 -69.204377 0.050764 BFGS: 260 17:02:30 -69.205111 0.052572 BFGS: 261 17:02:30 -69.206008 0.052883 BFGS: 262 17:02:30 -69.206906 0.055214 BFGS: 263 17:02:30 -69.208498 0.055793 BFGS: 264 17:02:30 -69.210747 0.058672 BFGS: 265 17:02:30 -69.213571 0.064103 BFGS: 266 17:02:30 -69.217002 0.086372 BFGS: 267 17:02:31 -69.220676 0.088096 BFGS: 268 17:02:31 -69.224637 0.127729 BFGS: 269 17:02:31 -69.226623 0.109329 BFGS: 270 17:02:31 -69.227663 0.142844 BFGS: 271 17:02:31 -69.228144 0.048801 BFGS: 272 17:02:32 -69.228465 0.050544 BFGS: 273 17:02:32 -69.228717 0.028253 BFGS: 274 17:02:32 -69.229221 0.052668 BFGS: 275 17:02:32 -69.229731 0.075516 BFGS: 276 17:02:32 -69.230409 0.090809 BFGS: 277 17:02:32 -69.231212 0.090771 BFGS: 278 17:02:32 -69.232412 0.109498 BFGS: 279 17:02:32 -69.234407 0.130308 BFGS: 280 17:02:32 -69.236836 0.131651 BFGS: 281 17:02:32 -69.238896 0.115965 BFGS: 282 17:02:32 -69.240880 0.072018 BFGS: 283 17:02:32 -69.242086 0.050300 BFGS: 284 17:02:32 -69.242471 0.030805 BFGS: 285 17:02:32 -69.242593 0.032101 BFGS: 286 17:02:32 -69.242689 0.020064 BFGS: 287 17:02:33 -69.242816 0.027870 BFGS: 288 17:02:33 -69.243181 0.047762 BFGS: 289 17:02:33 -69.243958 0.084870 BFGS: 290 17:02:34 -69.245741 0.144020 BFGS: 291 17:02:35 -69.247572 0.173970 BFGS: 292 17:02:36 -69.249558 0.188250 BFGS: 293 17:02:36 -69.251683 0.192335 BFGS: 294 17:02:37 -69.253901 0.188892 BFGS: 295 17:02:38 -69.256141 0.178783 BFGS: 296 17:02:38 -69.258324 0.162654 BFGS: 297 17:02:39 -69.260352 0.140582 BFGS: 298 17:02:40 -69.262131 0.112700 BFGS: 299 17:02:40 -69.263554 0.078776 BFGS: 300 17:02:41 -69.264524 0.038416 BFGS: 301 17:02:41 -69.264947 0.026597 BFGS: 302 17:02:41 -69.265062 0.026925 BFGS: 303 17:02:41 -69.265818 0.061925 BFGS: 304 17:02:42 -69.266823 0.091575 BFGS: 305 17:02:42 -69.268874 0.123241 BFGS: 306 17:02:42 -69.271881 0.146051 BFGS: 307 17:02:42 -69.274520 0.153019 BFGS: 308 17:02:42 -69.277184 0.156504 BFGS: 309 17:02:42 -69.279906 0.153263 BFGS: 310 17:02:42 -69.282745 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17:04:42 -69.580104 0.050498 BFGS: 1025 17:04:42 -69.580180 0.049908 BFGS: 1026 17:04:42 -69.580255 0.049790 BFGS: 1027 17:04:42 -69.580328 0.049106 BFGS: 1028 17:04:42 -69.580400 0.049082 BFGS: 1029 17:04:43 -69.580470 0.048255 BFGS: 1030 17:04:43 -69.580540 0.048386 BFGS: 1031 17:04:43 -69.580608 0.047345 BFGS: 1032 17:04:43 -69.580674 0.047713 BFGS: 1033 17:04:43 -69.580740 0.046378 BFGS: 1034 17:04:43 -69.580804 0.047052 BFGS: 1035 17:04:43 -69.580867 0.045396 BFGS: 1036 17:04:43 -69.580929 0.046340 BFGS: 1037 17:04:43 -69.580990 0.044501 BFGS: 1038 17:04:43 -69.581049 0.045492 BFGS: 1039 17:04:43 -69.581108 0.043749 BFGS: 1040 17:04:43 -69.581165 0.044528 BFGS: 1041 17:04:44 -69.581222 0.043060 BFGS: 1042 17:04:44 -69.581277 0.043542 BFGS: 1043 17:04:44 -69.581331 0.042346 BFGS: 1044 17:04:44 -69.581384 0.042580 BFGS: 1045 17:04:44 -69.581436 0.041578 BFGS: 1046 17:04:44 -69.581487 0.041642 BFGS: 1047 17:04:44 -69.581537 0.040765 BFGS: 1048 17:04:44 -69.581586 0.040711 BFGS: 1049 17:04:44 -69.581634 0.039921 BFGS: 1050 17:04:44 -69.581681 0.039772 BFGS: 1051 17:04:44 -69.581727 0.039058 BFGS: 1052 17:04:44 -69.581773 0.038817 BFGS: 1053 17:04:44 -69.581816 0.038174 BFGS: 1054 17:04:45 -69.581860 0.037850 BFGS: 1055 17:04:45 -69.581902 0.037261 BFGS: 1056 17:04:45 -69.581944 0.036871 BFGS: 1057 17:04:45 -69.581984 0.036317 BFGS: 1058 17:04:45 -69.582024 0.035880 BFGS: 1059 17:04:45 -69.582062 0.035345 BFGS: 1060 17:04:45 -69.582100 0.034872 BFGS: 1061 17:04:46 -69.582137 0.034352 BFGS: 1062 17:04:46 -69.582174 0.033844 BFGS: 1063 17:04:46 -69.582209 0.033342 BFGS: 1064 17:04:46 -69.582244 0.032795 BFGS: 1065 17:04:46 -69.582277 0.032316 BFGS: 1066 17:04:46 -69.582310 0.031726 BFGS: 1067 17:04:46 -69.582342 0.031271 BFGS: 1068 17:04:46 -69.582374 0.030641 BFGS: 1069 17:04:47 -69.582404 0.030207 BFGS: 1070 17:04:47 -69.582434 0.029539 BFGS: 1071 17:04:47 -69.582463 0.029126 BFGS: 1072 17:04:47 -69.582491 0.028417 BFGS: 1073 17:04:48 -69.582519 0.028039 BFGS: 1074 17:04:48 -69.582546 0.027271 BFGS: 1075 17:04:48 -69.582572 0.026955 BFGS: 1076 17:04:48 -69.582597 0.026099 BFGS: 1077 17:04:48 -69.582622 0.025880 BFGS: 1078 17:04:49 -69.582646 0.024916 BFGS: 1079 17:04:49 -69.582669 0.024794 BFGS: 1080 17:04:49 -69.582692 0.023782 BFGS: 1081 17:04:49 -69.582714 0.023623 BFGS: 1082 17:04:50 -69.582735 0.022761 BFGS: 1083 17:04:50 -69.582755 0.022349 BFGS: 1084 17:04:50 -69.582775 0.021798 BFGS: 1085 17:04:50 -69.582794 0.021035 BFGS: 1086 17:04:50 -69.582813 0.020850 BFGS: 1087 17:04:50 -69.582831 0.019710 BFGS: 1088 17:04:50 -69.582849 0.019905 BFGS: 1089 17:04:50 -69.582865 0.018435 BFGS: 1090 17:04:50 -69.582882 0.018908 BFGS: 1091 17:04:50 -69.582897 0.017291 BFGS: 1092 17:04:50 -69.582912 0.017858 BFGS: 1093 17:04:50 -69.582926 0.016251 BFGS: 1094 17:04:50 -69.582941 0.016805 BFGS: 1095 17:04:51 -69.582954 0.015301 BFGS: 1096 17:04:51 -69.582967 0.015720 BFGS: 1097 17:04:51 -69.582979 0.014473 BFGS: 1098 17:04:51 -69.582991 0.014588 BFGS: 1099 17:04:52 -69.583002 0.013687 BFGS: 1100 17:04:52 -69.583013 0.013487 BFGS: 1101 17:04:52 -69.583024 0.012856 BFGS: 1102 17:04:52 -69.583034 0.012448 BFGS: 1103 17:04:53 -69.583043 0.011986 BFGS: 1104 17:04:53 -69.583052 0.011458 BFGS: 1105 17:04:53 -69.583061 0.011104 BFGS: 1106 17:04:53 -69.583069 0.010502 BFGS: 1107 17:04:53 -69.583077 0.010232 BFGS: 1108 17:04:54 -69.583084 0.009579 BFGS: 1109 17:04:54 -69.583091 0.009381 BFGS: 1110 17:04:54 -69.583097 0.008695 BFGS: 1111 17:04:55 -69.583104 0.008556 BFGS: 1112 17:04:55 -69.583110 0.007863 BFGS: 1113 17:04:55 -69.583115 0.007759 BFGS: 1114 17:04:56 -69.583120 0.007092 BFGS: 1115 17:04:56 -69.583125 0.007001 BFGS: 1116 17:04:56 -69.583130 0.006548 BFGS: 1117 17:04:57 -69.583134 0.006536 BFGS: 1118 17:04:57 -69.583138 0.006299 BFGS: 1119 17:04:58 -69.583142 0.006256 BFGS: 1120 17:04:58 -69.583146 0.006070 BFGS: 1121 17:04:59 -69.583149 0.006001 BFGS: 1122 17:04:59 -69.583152 0.005860 BFGS: 1123 17:05:00 -69.583155 0.005775 BFGS: 1124 17:05:01 -69.583158 0.005656 BFGS: 1125 17:05:01 -69.583161 0.005588 BFGS: 1126 17:05:02 -69.583163 0.005439 BFGS: 1127 17:05:02 -69.583165 0.005452 BFGS: 1128 17:05:03 -69.583167 0.005200 BFGS: 1129 17:05:04 -69.583169 0.005349 BFGS: 1130 17:05:04 -69.583171 0.004944 BFGS: 1131 17:05:05 -69.583173 0.005285 BFGS: 1132 17:05:05 -69.583174 0.004678 BFGS: 1133 17:05:06 -69.583176 0.005222 BFGS: 1134 17:05:06 -69.583177 0.004511 BFGS: 1135 17:05:07 -69.583179 0.005026 BFGS: 1136 17:05:08 -69.583180 0.004486 BFGS: 1137 17:05:08 -69.583181 0.004755 BFGS: 1138 17:05:09 -69.583182 0.004437 BFGS: 1139 17:05:09 -69.583183 0.004509 BFGS: 1140 17:05:09 -69.583184 0.004320 BFGS: 1141 17:05:09 -69.583186 0.004283 BFGS: 1142 17:05:09 -69.583186 0.004142 BFGS: 1143 17:05:09 -69.583187 0.004069 BFGS: 1144 17:05:09 -69.583188 0.003902 BFGS: 1145 17:05:10 -69.583189 0.003860 BFGS: 1146 17:05:10 -69.583190 0.003616 BFGS: 1147 17:05:10 -69.583191 0.003649 BFGS: 1148 17:05:10 -69.583192 0.003341 BFGS: 1149 17:05:11 -69.583193 0.003409 BFGS: 1150 17:05:11 -69.583193 0.003067 BFGS: 1151 17:05:11 -69.583194 0.003124 BFGS: 1152 17:05:12 -69.583195 0.002800 BFGS: 1153 17:05:12 -69.583196 0.002817 BFGS: 1154 17:05:12 -69.583196 0.002542 BFGS: 1155 17:05:12 -69.583197 0.002490 BFGS: 1156 17:05:12 -69.583197 0.002252 BFGS: 1157 17:05:12 -69.583198 0.002142 BFGS: 1158 17:05:12 -69.583198 0.001900 BFGS: 1159 17:05:13 -69.583199 0.001774 BFGS: 1160 17:05:13 -69.583199 0.001463 BFGS: 1161 17:05:13 -69.583199 0.001407 BFGS: 1162 17:05:13 -69.583199 0.000939 BFGS: 1163 17:05:13 -69.583200 0.001111 BFGS: 1164 17:05:13 -69.583199 0.000370 BFGS: 1165 17:05:13 -69.583200 0.001101 BFGS: 1166 17:05:13 -69.583199 0.000633 BFGS: 1167 17:05:14 -69.583199 0.000319 BFGS: 1168 17:05:14 -69.583199 0.000307 BFGS: 1169 17:05:14 -69.583199 0.000488 BFGS: 1170 17:05:14 -69.583199 0.000457 BFGS: 1171 17:05:14 -69.583199 0.000146 BFGS: 1172 17:05:14 -69.583199 0.000028 BFGS: 1173 17:05:14 -69.583199 0.000016 BFGS: 1174 17:05:14 -69.583199 0.000015 BFGS: 1175 17:05:14 -69.583199 0.000012 BFGS: 1176 17:05:14 -69.583199 0.000014 BFGS: 1177 17:05:14 -69.583199 0.000013 BFGS: 1178 17:05:14 -69.583199 0.000017 BFGS: 1179 17:05:14 -69.583199 0.000015 BFGS: 1180 17:05:14 -69.583199 0.000011 BFGS: 1181 17:05:14 -69.583199 0.000007 BFGS: 1182 17:05:14 -69.583199 0.000005 BFGS: 1183 17:05:14 -69.583199 0.000006 BFGS: 1184 17:05:14 -69.583199 0.000009 BFGS: 1185 17:05:14 -69.583199 0.000015 BFGS: 1186 17:05:14 -69.583199 0.000025 BFGS: 1187 17:05:14 -69.583199 0.000029 BFGS: 1188 17:05:14 -69.583199 0.000036 BFGS: 1189 17:05:14 -69.583199 0.000026 BFGS: 1190 17:05:14 -69.583199 0.000018 BFGS: 1191 17:05:14 -69.583199 0.000012 BFGS: 1192 17:05:15 -69.583199 0.000011 BFGS: 1193 17:05:15 -69.583199 0.000014 BFGS: 1194 17:05:15 -69.583199 0.000010 BFGS: 1195 17:05:15 -69.583199 0.000033 BFGS: 1196 17:05:15 -69.583199 0.000037 BFGS: 1197 17:05:15 -69.583199 0.000047 BFGS: 1198 17:05:15 -69.583199 0.000022 BFGS: 1199 17:05:15 -69.583199 0.000070 BFGS: 1200 17:05:15 -69.583199 0.000020 BFGS: 1201 17:05:15 -69.583199 0.000012 BFGS: 1202 17:05:15 -69.583199 0.000024 BFGS: 1203 17:05:15 -69.583199 0.000016 BFGS: 1204 17:05:15 -69.583199 0.000015 BFGS: 1205 17:05:15 -69.583199 0.000004 BFGS: 1206 17:05:15 -69.583199 0.000009 BFGS: 1207 17:05:15 -69.583199 0.000005 BFGS: 1208 17:05:15 -69.583199 0.000004 BFGS: 1209 17:05:16 -69.583199 0.000004 BFGS: 1210 17:05:16 -69.583199 0.000005 BFGS: 1211 17:05:16 -69.583199 0.000002 BFGS: 1212 17:05:16 -69.583199 0.000009 BFGS: 1213 17:05:16 -69.583199 0.000001 BFGS: 1214 17:05:16 -69.583199 0.000001 BFGS: 1215 17:05:16 -69.583199 0.000003 BFGS: 1216 17:05:16 -69.583199 0.000001 BFGS: 1217 17:05:16 -69.583199 0.000001 BFGS: 1218 17:05:17 -69.583199 0.000001 BFGS: 1219 17:05:17 -69.583199 0.000001 BFGS: 1220 17:05:17 -69.583199 0.000000 BFGS: 1221 17:05:17 -69.583199 0.000002 BFGS: 1222 17:05:17 -69.583199 0.000000 BFGS: 1223 17:05:17 -69.583199 0.000000 BFGS: 1224 17:05:17 -69.583199 0.000000 BFGS: 1225 17:05:17 -69.583199 0.000000 BFGS: 1226 17:05:17 -69.583199 0.000000 BFGS: 1227 17:05:17 -69.583199 0.000000 BFGS: 1228 17:05:18 -69.583199 0.000000 BFGS: 1229 17:05:18 -69.583199 0.000000 BFGS: 1230 17:05:18 -69.583199 0.000000 BFGS: 1231 17:05:18 -69.583199 0.000000 BFGS: 1232 17:05:18 -69.583199 0.000000 BFGS: 1233 17:05:18 -69.583199 0.000000 BFGS: 1234 17:05:18 -69.583199 0.000000 BFGS: 1235 17:05:18 -69.583199 0.000000 BFGS: 1236 17:05:18 -69.583199 0.000000 BFGS: 1237 17:05:18 -69.583199 0.000000 BFGS: 1238 17:05:19 -69.583199 0.000000 Minimization converged after 1238 steps. Maximum force component: 3.105617603404354e-09 eV/Angstrom Maximum stress component: 5.584143514859945e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.55112877 0.63861603 0.23377002] [0.44887123 0.36138397 0.76622998] [0.61937778 0.4541337 0.81399395] [0.38062222 0.5458663 0.18600605] [0.40944251 0.08841052 0.59207767] [0.59055749 0.91158948 0.40792233] [0.77910268 0.08212998 0.38049097] [0.22089732 0.91787002 0.61950903] [0.39956212 0.83776318 0.21471923] [0.60043788 0.16223682 0.78528077] [0.22260724 0.53903054 0.62480491] [0.77739276 0.46096946 0.37519509] [0.47286919 0.82028403 0.74582788] [0.52713081 0.17971597 0.25417212] [0.36863287 0.73276146 0.69927824] [0.63136713 0.26723854 0.30072176] [0.47235028 0.6298749 0.69715298] [0.52764972 0.3701251 0.30284702] [0.51395909 0.72202375 0.72830041] [0.48604091 0.27797625 0.27169959] [0.40014794 0.83542863 0.72542345] [0.59985206 0.16457137 0.27457655] [0.39978734 0.62583483 0.67968365] [0.60021266 0.37416517 0.32031635]] cellpar = Cell([[21.78339315269789, -2.56617258876031, -5.091089927721964], [2.1098049668284102, 13.64262209476771, -0.8023803672080101], [0.7625268033971281, 0.7188136404376171, 6.7975723850399135]]) forces = [[ 1.22321026e-10 1.04171489e-10 -3.57799736e-10] [-1.22321026e-10 -1.04171489e-10 3.57799736e-10] [ 2.23138648e-10 -3.53456991e-10 3.73627316e-10] [-2.23138648e-10 3.53456991e-10 -3.73627316e-10] [-1.57674947e-10 -3.18095384e-10 9.11492852e-11] [ 1.57674947e-10 3.18095384e-10 -9.11492852e-11] [ 1.63705608e-10 1.78401161e-12 9.76646768e-11] [-1.63705608e-10 -1.78401161e-12 -9.76646768e-11] [-2.13276603e-10 -9.05014120e-11 -3.07366543e-10] [ 2.13276603e-10 9.05014120e-11 3.07366543e-10] [-6.20362042e-11 2.83903276e-11 -6.15213063e-11] [ 6.20362042e-11 -2.83903276e-11 6.15213063e-11] [ 2.82598340e-10 -8.75246846e-10 5.37352147e-11] [-2.82598340e-10 8.75246846e-10 -5.37352147e-11] [ 1.01793824e-09 -1.49145425e-09 -7.49486029e-11] [-1.01793824e-09 1.49145425e-09 7.49486029e-11] [-1.73805340e-09 -1.78320388e-09 1.22328952e-09] [ 1.73805340e-09 1.78320388e-09 -1.22328952e-09] [-6.14852577e-10 1.91710010e-09 1.43429664e-10] [ 6.14852577e-10 -1.91710010e-09 -1.43429664e-10] [-4.91762916e-10 -6.00047187e-10 2.53368312e-10] [ 4.91762916e-10 6.00047187e-10 -2.53368312e-10] [ 1.78141076e-09 3.10561760e-09 -5.79880603e-10] [-1.78141076e-09 -3.10561760e-09 5.79880603e-10]] stress = [ 1.97532403e-12 5.58414351e-12 8.42927477e-13 8.55997916e-13 -1.98212950e-12 1.60656733e-13] energy per atom = -2.8544529721379903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0