element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC4_oP24_62_c_c_2cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2047', '0.68020769', '0.85680159', '0.56180741', '0.81904063', '0.68227236', '0.33021049', '0.40676578', '0.9173009', '0.69640937', '0.95464844', '0.42629798', '0.53594486', '0.30220817'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O', 'O', 'O'] representative atom coordinates = [[0.56180741 0.25 0.81904063] [0.68227236 0.25 0.33021049] [0.40676578 0.25 0.9173009 ] [0.69640937 0.25 0.95464844] [0.42629798 0.53594486 0.30220817]] spacegroup = 62 cell = [[8.2047, 0, 0], [0, 5.5809, 0], [0, 0, 7.0298]] ========================================= Step Time Energy fmax BFGS: 0 18:56:50 87.391134 14.676899 BFGS: 1 18:56:50 76.131465 13.789035 BFGS: 2 18:56:50 65.811557 12.748968 BFGS: 3 18:56:50 56.546397 11.778473 BFGS: 4 18:56:50 48.409885 10.569286 BFGS: 5 18:56:50 41.380417 9.492140 BFGS: 6 18:56:50 35.271076 8.499955 BFGS: 7 18:56:50 29.867867 7.548995 BFGS: 8 18:56:50 24.848745 6.611352 BFGS: 9 18:56:50 20.202275 5.771524 BFGS: 10 18:56:50 15.966346 5.360049 BFGS: 11 18:56:50 12.107718 5.171467 BFGS: 12 18:56:50 8.393200 4.866271 BFGS: 13 18:56:50 4.827842 4.911986 BFGS: 14 18:56:51 1.479587 4.927999 BFGS: 15 18:56:51 -1.668031 4.781374 BFGS: 16 18:56:51 -4.532990 4.416240 BFGS: 17 18:56:51 -6.960363 3.964813 BFGS: 18 18:56:51 -8.922649 3.462747 BFGS: 19 18:56:51 -10.544374 3.001397 BFGS: 20 18:56:51 -11.913016 2.854560 BFGS: 21 18:56:51 -13.286777 3.696091 BFGS: 22 18:56:51 -16.051446 8.528431 BFGS: 23 18:56:51 -19.440622 4.606224 BFGS: 24 18:56:51 -20.142554 4.796495 BFGS: 25 18:56:51 -20.870981 4.466945 BFGS: 26 18:56:51 -21.505694 4.032788 BFGS: 27 18:56:51 -22.098541 3.946323 BFGS: 28 18:56:51 -22.705756 3.740592 BFGS: 29 18:56:51 -23.290545 3.641691 BFGS: 30 18:56:51 -23.844043 3.486906 BFGS: 31 18:56:52 -24.349724 3.379458 BFGS: 32 18:56:52 -24.815309 3.266935 BFGS: 33 18:56:52 -25.246088 3.174367 BFGS: 34 18:56:52 -25.649964 3.092912 BFGS: 35 18:56:52 -26.032509 3.023637 BFGS: 36 18:56:52 -26.398272 2.964134 BFGS: 37 18:56:52 -26.750781 2.909871 BFGS: 38 18:56:52 -27.092880 2.854750 BFGS: 39 18:56:52 -27.427233 2.796598 BFGS: 40 18:56:52 -27.756682 2.740750 BFGS: 41 18:56:52 -28.083577 2.692559 BFGS: 42 18:56:52 -28.408775 2.651157 BFGS: 43 18:56:52 -28.731620 2.612701 BFGS: 44 18:56:52 -29.050684 2.574354 BFGS: 45 18:56:52 -29.364545 2.534944 BFGS: 46 18:56:52 -29.672218 2.494241 BFGS: 47 18:56:52 -29.973199 2.452334 BFGS: 48 18:56:52 -30.267340 2.409375 BFGS: 49 18:56:53 -30.563789 2.357628 BFGS: 50 18:56:53 -30.843184 2.333135 BFGS: 51 18:56:53 -31.116450 2.312227 BFGS: 52 18:56:53 -31.383716 2.287442 BFGS: 53 18:56:53 -31.645114 2.258758 BFGS: 54 18:56:53 -31.910400 2.228369 BFGS: 55 18:56:53 -32.159802 2.182235 BFGS: 56 18:56:53 -32.421506 2.139765 BFGS: 57 18:56:53 -32.659593 2.081677 BFGS: 58 18:56:53 -32.892338 2.028220 BFGS: 59 18:56:53 -33.158293 1.893152 BFGS: 60 18:56:53 -33.380467 1.875135 BFGS: 61 18:56:53 -33.598237 1.847255 BFGS: 62 18:56:53 -33.811703 1.812997 BFGS: 63 18:56:53 -34.020985 1.774867 BFGS: 64 18:56:53 -34.226222 1.734679 BFGS: 65 18:56:53 -34.427563 1.693748 BFGS: 66 18:56:53 -34.625164 1.653023 BFGS: 67 18:56:53 -34.819182 1.613187 BFGS: 68 18:56:54 -35.009774 1.574724 BFGS: 69 18:56:54 -35.197093 1.537971 BFGS: 70 18:56:54 -35.381287 1.514163 BFGS: 71 18:56:54 -35.562499 1.495203 BFGS: 72 18:56:54 -35.740868 1.476514 BFGS: 73 18:56:54 -35.916523 1.458120 BFGS: 74 18:56:54 -36.089592 1.440038 BFGS: 75 18:56:54 -36.263725 1.420797 BFGS: 76 18:56:54 -36.431780 1.403208 BFGS: 77 18:56:54 -36.597603 1.386098 BFGS: 78 18:56:54 -36.810065 1.346841 BFGS: 79 18:56:54 -36.969115 1.338035 BFGS: 80 18:56:54 -37.126584 1.327400 BFGS: 81 18:56:54 -37.282505 1.315601 BFGS: 82 18:56:54 -37.436929 1.303093 BFGS: 83 18:56:54 -37.589926 1.290198 BFGS: 84 18:56:54 -37.741581 1.277147 BFGS: 85 18:56:54 -37.891995 1.264113 BFGS: 86 18:56:54 -38.041281 1.251228 BFGS: 87 18:56:54 -38.189567 1.251613 BFGS: 88 18:56:54 -38.336997 1.261693 BFGS: 89 18:56:54 -38.483724 1.273883 BFGS: 90 18:56:54 -38.629916 1.288470 BFGS: 91 18:56:55 -38.775749 1.305675 BFGS: 92 18:56:55 -38.921405 1.325652 BFGS: 93 18:56:55 -39.067069 1.348478 BFGS: 94 18:56:55 -39.212914 1.374146 BFGS: 95 18:56:55 -39.359096 1.402548 BFGS: 96 18:56:55 -39.505737 1.433473 BFGS: 97 18:56:55 -39.652916 1.466607 BFGS: 98 18:56:55 -39.800650 1.501548 BFGS: 99 18:56:55 -39.948901 1.537839 BFGS: 100 18:56:55 -40.097514 1.576303 BFGS: 101 18:56:55 -40.246627 1.613080 BFGS: 102 18:56:55 -40.396046 1.649716 BFGS: 103 18:56:55 -40.545681 1.685413 BFGS: 104 18:56:55 -40.695434 1.719384 BFGS: 105 18:56:55 -40.845186 1.750903 BFGS: 106 18:56:55 -40.994806 1.779326 BFGS: 107 18:56:55 -41.144146 1.804103 BFGS: 108 18:56:55 -41.294946 1.820650 BFGS: 109 18:56:55 -41.442684 1.831799 BFGS: 110 18:56:55 -41.589679 1.841178 BFGS: 111 18:56:55 -41.735758 1.847172 BFGS: 112 18:56:55 -41.880674 1.847374 BFGS: 113 18:56:55 -42.022502 1.831868 BFGS: 114 18:56:55 -42.163328 1.811685 BFGS: 115 18:56:55 -42.302879 1.797206 BFGS: 116 18:56:55 -42.441074 1.784240 BFGS: 117 18:56:56 -42.580894 1.819874 BFGS: 118 18:56:56 -42.726632 1.844912 BFGS: 119 18:56:56 -42.869626 1.836862 BFGS: 120 18:56:56 -43.009829 1.809270 BFGS: 121 18:56:56 -43.147199 1.770288 BFGS: 122 18:56:56 -43.281724 1.724911 BFGS: 123 18:56:56 -43.413421 1.676207 BFGS: 124 18:56:56 -43.542330 1.626059 BFGS: 125 18:56:56 -43.668500 1.575613 BFGS: 126 18:56:56 -43.791988 1.525560 BFGS: 127 18:56:56 -43.912855 1.476309 BFGS: 128 18:56:56 -44.031161 1.428097 BFGS: 129 18:56:56 -44.146965 1.381053 BFGS: 130 18:56:56 -44.260325 1.335242 BFGS: 131 18:56:56 -44.371297 1.290686 BFGS: 132 18:56:56 -44.479936 1.247383 BFGS: 133 18:56:56 -44.586293 1.205318 BFGS: 134 18:56:56 -44.690418 1.164463 BFGS: 135 18:56:56 -44.792357 1.124789 BFGS: 136 18:56:56 -44.892158 1.086261 BFGS: 137 18:56:56 -44.989862 1.048844 BFGS: 138 18:56:56 -45.085514 1.012501 BFGS: 139 18:56:56 -45.179152 0.977196 BFGS: 140 18:56:56 -45.270815 0.942893 BFGS: 141 18:56:56 -45.360541 0.909555 BFGS: 142 18:56:56 -45.448365 0.877150 BFGS: 143 18:56:56 -45.534321 0.845642 BFGS: 144 18:56:56 -45.618443 0.814999 BFGS: 145 18:56:56 -45.700762 0.785190 BFGS: 146 18:56:56 -45.781309 0.756183 BFGS: 147 18:56:56 -45.860114 0.727950 BFGS: 148 18:56:56 -45.937204 0.700461 BFGS: 149 18:56:56 -46.012609 0.673689 BFGS: 150 18:56:56 -46.086354 0.647608 BFGS: 151 18:56:56 -46.158465 0.622194 BFGS: 152 18:56:57 -46.228967 0.597421 BFGS: 153 18:56:57 -46.297885 0.573266 BFGS: 154 18:56:57 -46.365242 0.549708 BFGS: 155 18:56:57 -46.431060 0.526727 BFGS: 156 18:56:57 -46.495363 0.504301 BFGS: 157 18:56:57 -46.558172 0.482414 BFGS: 158 18:56:57 -46.619508 0.461049 BFGS: 159 18:56:57 -46.679392 0.440190 BFGS: 160 18:56:57 -46.737845 0.419825 BFGS: 161 18:56:57 -46.794886 0.399940 BFGS: 162 18:56:57 -46.850536 0.380526 BFGS: 163 18:56:57 -46.904814 0.361572 BFGS: 164 18:56:57 -46.957738 0.351108 BFGS: 165 18:56:57 -47.009328 0.341583 BFGS: 166 18:56:57 -47.059601 0.332185 BFGS: 167 18:56:57 -47.108577 0.322915 BFGS: 168 18:56:57 -47.156272 0.313772 BFGS: 169 18:56:57 -47.202706 0.304755 BFGS: 170 18:56:57 -47.247894 0.295863 BFGS: 171 18:56:57 -47.291856 0.287095 BFGS: 172 18:56:57 -47.334607 0.278452 BFGS: 173 18:56:57 -47.376165 0.269933 BFGS: 174 18:56:57 -47.416547 0.261537 BFGS: 175 18:56:57 -47.455769 0.253264 BFGS: 176 18:56:57 -47.493849 0.245114 BFGS: 177 18:56:57 -47.530803 0.237088 BFGS: 178 18:56:57 -47.566648 0.234266 BFGS: 179 18:56:57 -47.601400 0.231958 BFGS: 180 18:56:57 -47.635076 0.229633 BFGS: 181 18:56:57 -47.667692 0.227284 BFGS: 182 18:56:57 -47.699266 0.224906 BFGS: 183 18:56:57 -47.729813 0.222493 BFGS: 184 18:56:57 -47.759350 0.220041 BFGS: 185 18:56:57 -47.787894 0.217544 BFGS: 186 18:56:58 -47.815462 0.215001 BFGS: 187 18:56:58 -47.842069 0.212407 BFGS: 188 18:56:58 -47.867733 0.209760 BFGS: 189 18:56:58 -47.892471 0.207058 BFGS: 190 18:56:58 -47.916298 0.204301 BFGS: 191 18:56:58 -47.939231 0.201486 BFGS: 192 18:56:58 -47.961286 0.198613 BFGS: 193 18:56:58 -47.982480 0.195682 BFGS: 194 18:56:58 -48.002829 0.192693 BFGS: 195 18:56:58 -48.022347 0.189647 BFGS: 196 18:56:58 -48.041052 0.186543 BFGS: 197 18:56:58 -48.058958 0.183383 BFGS: 198 18:56:58 -48.076081 0.180169 BFGS: 199 18:56:58 -48.092437 0.176902 BFGS: 200 18:56:58 -48.108040 0.173585 BFGS: 201 18:56:58 -48.122905 0.170221 BFGS: 202 18:56:58 -48.137049 0.166812 BFGS: 203 18:56:58 -48.150484 0.163363 BFGS: 204 18:56:58 -48.163227 0.165443 BFGS: 205 18:56:58 -48.175292 0.170425 BFGS: 206 18:56:58 -48.186693 0.175173 BFGS: 207 18:56:58 -48.197446 0.179679 BFGS: 208 18:56:58 -48.207564 0.183934 BFGS: 209 18:56:58 -48.217062 0.187931 BFGS: 210 18:56:58 -48.225955 0.191663 BFGS: 211 18:56:58 -48.234258 0.195124 BFGS: 212 18:56:58 -48.241985 0.198306 BFGS: 213 18:56:58 -48.249152 0.201200 BFGS: 214 18:56:58 -48.255773 0.203798 BFGS: 215 18:56:58 -48.261866 0.206090 BFGS: 216 18:56:58 -48.267446 0.208063 BFGS: 217 18:56:58 -48.272531 0.209703 BFGS: 218 18:56:58 -48.277140 0.210991 BFGS: 219 18:56:58 -48.281292 0.211905 BFGS: 220 18:56:58 -48.285011 0.212418 BFGS: 221 18:56:58 -48.288322 0.212496 BFGS: 222 18:56:58 -48.291254 0.212093 BFGS: 223 18:56:58 -48.293842 0.211156 BFGS: 224 18:56:58 -48.296130 0.209612 BFGS: 225 18:56:58 -48.298171 0.207362 BFGS: 226 18:56:58 -48.300034 0.204277 BFGS: 227 18:56:58 -48.301808 0.200188 BFGS: 228 18:56:58 -48.303604 0.194878 BFGS: 229 18:56:59 -48.305557 0.188098 BFGS: 230 18:56:59 -48.307817 0.179607 BFGS: 231 18:56:59 -48.310546 0.169153 BFGS: 232 18:56:59 -48.313911 0.156586 BFGS: 233 18:56:59 -48.318096 0.141859 BFGS: 234 18:56:59 -48.323317 0.125106 BFGS: 235 18:56:59 -48.329850 0.116702 BFGS: 236 18:56:59 -48.338085 0.114233 BFGS: 237 18:56:59 -48.348597 0.099761 BFGS: 238 18:56:59 -48.362914 0.089691 BFGS: 239 18:56:59 -48.367574 0.113622 BFGS: 240 18:56:59 -48.370454 0.121865 BFGS: 241 18:56:59 -48.373076 0.120377 BFGS: 242 18:56:59 -48.375579 0.115083 BFGS: 243 18:56:59 -48.377984 0.107716 BFGS: 244 18:56:59 -48.380324 0.098806 BFGS: 245 18:56:59 -48.382675 0.093524 BFGS: 246 18:56:59 -48.385219 0.091156 BFGS: 247 18:56:59 -48.388463 0.089723 BFGS: 248 18:56:59 -48.393851 0.106359 BFGS: 249 18:56:59 -48.402862 0.174884 BFGS: 250 18:56:59 -48.411033 0.206074 BFGS: 251 18:56:59 -48.418045 0.219399 BFGS: 252 18:56:59 -48.424750 0.225648 BFGS: 253 18:56:59 -48.431339 0.228196 BFGS: 254 18:56:59 -48.437877 0.228578 BFGS: 255 18:56:59 -48.444388 0.227498 BFGS: 256 18:56:59 -48.450875 0.225385 BFGS: 257 18:56:59 -48.457337 0.222451 BFGS: 258 18:56:59 -48.463763 0.218793 BFGS: 259 18:56:59 -48.470144 0.214433 BFGS: 260 18:56:59 -48.476470 0.209369 BFGS: 261 18:56:59 -48.482730 0.205449 BFGS: 262 18:56:59 -48.488917 0.204170 BFGS: 263 18:56:59 -48.495018 0.202497 BFGS: 264 18:56:59 -48.501024 0.200414 BFGS: 265 18:56:59 -48.506925 0.197903 BFGS: 266 18:56:59 -48.512710 0.194943 BFGS: 267 18:56:59 -48.518368 0.191510 BFGS: 268 18:56:59 -48.523888 0.187578 BFGS: 269 18:56:59 -48.529257 0.183118 BFGS: 270 18:56:59 -48.534464 0.178099 BFGS: 271 18:56:59 -48.539496 0.172480 BFGS: 272 18:56:59 -48.544341 0.166215 BFGS: 273 18:56:59 -48.548986 0.159242 BFGS: 274 18:56:59 -48.553420 0.151495 BFGS: 275 18:56:59 -48.557631 0.142881 BFGS: 276 18:56:59 -48.561608 0.133301 BFGS: 277 18:56:59 -48.565344 0.122595 BFGS: 278 18:57:00 -48.568836 0.110609 BFGS: 279 18:57:00 -48.572089 0.096991 BFGS: 280 18:57:00 -48.575130 0.081521 BFGS: 281 18:57:00 -48.578029 0.074896 BFGS: 282 18:57:00 -48.580965 0.085137 BFGS: 283 18:57:00 -48.584472 0.106111 BFGS: 284 18:57:00 -48.588450 0.121434 BFGS: 285 18:57:00 -48.593998 0.122442 BFGS: 286 18:57:00 -48.599201 0.092477 BFGS: 287 18:57:00 -48.602059 0.095380 BFGS: 288 18:57:00 -48.604771 0.100156 BFGS: 289 18:57:00 -48.607877 0.101507 BFGS: 290 18:57:00 -48.611549 0.094621 BFGS: 291 18:57:00 -48.615680 0.066002 BFGS: 292 18:57:00 -48.619548 0.047536 BFGS: 293 18:57:00 -48.622540 0.040029 BFGS: 294 18:57:00 -48.623912 0.032030 BFGS: 295 18:57:00 -48.624474 0.029738 BFGS: 296 18:57:00 -48.624670 0.029558 BFGS: 297 18:57:00 -48.625301 0.030728 BFGS: 298 18:57:00 -48.626204 0.038200 BFGS: 299 18:57:00 -48.627483 0.049652 BFGS: 300 18:57:00 -48.629193 0.063563 BFGS: 301 18:57:00 -48.631355 0.079111 BFGS: 302 18:57:00 -48.633983 0.095491 BFGS: 303 18:57:00 -48.637062 0.111716 BFGS: 304 18:57:00 -48.640524 0.126135 BFGS: 305 18:57:00 -48.643780 0.131806 BFGS: 306 18:57:00 -48.644911 0.115297 BFGS: 307 18:57:00 -48.646455 0.082956 BFGS: 308 18:57:00 -48.647692 0.063641 BFGS: 309 18:57:00 -48.648832 0.060430 BFGS: 310 18:57:00 -48.650084 0.059066 BFGS: 311 18:57:00 -48.651622 0.061553 BFGS: 312 18:57:00 -48.654340 0.091590 BFGS: 313 18:57:00 -48.656858 0.093977 BFGS: 314 18:57:00 -48.658138 0.079181 BFGS: 315 18:57:00 -48.658785 0.057476 BFGS: 316 18:57:00 -48.658950 0.054784 BFGS: 317 18:57:00 -48.659172 0.060242 BFGS: 318 18:57:00 -48.659740 0.056164 BFGS: 319 18:57:00 -48.661146 0.054007 BFGS: 320 18:57:00 -48.664172 0.069267 BFGS: 321 18:57:00 -48.668041 0.088073 BFGS: 322 18:57:00 -48.672068 0.082785 BFGS: 323 18:57:00 -48.675655 0.042785 BFGS: 324 18:57:00 -48.676364 0.020486 BFGS: 325 18:57:00 -48.676570 0.020013 BFGS: 326 18:57:00 -48.676609 0.019989 BFGS: 327 18:57:00 -48.676659 0.019865 BFGS: 328 18:57:00 -48.676725 0.019854 BFGS: 329 18:57:00 -48.676861 0.019820 BFGS: 330 18:57:00 -48.677161 0.040562 BFGS: 331 18:57:00 -48.677733 0.066693 BFGS: 332 18:57:00 -48.678464 0.086960 BFGS: 333 18:57:00 -48.679344 0.102492 BFGS: 334 18:57:01 -48.680342 0.114332 BFGS: 335 18:57:01 -48.681433 0.123256 BFGS: 336 18:57:01 -48.682594 0.129835 BFGS: 337 18:57:01 -48.683806 0.134492 BFGS: 338 18:57:01 -48.685053 0.137575 BFGS: 339 18:57:01 -48.686319 0.139362 BFGS: 340 18:57:01 -48.687593 0.140096 BFGS: 341 18:57:01 -48.688865 0.139980 BFGS: 342 18:57:01 -48.690124 0.139187 BFGS: 343 18:57:01 -48.691366 0.137863 BFGS: 344 18:57:01 -48.692583 0.136130 BFGS: 345 18:57:01 -48.693772 0.134089 BFGS: 346 18:57:01 -48.694930 0.131820 BFGS: 347 18:57:01 -48.696056 0.129388 BFGS: 348 18:57:01 -48.697148 0.126845 BFGS: 349 18:57:01 -48.698207 0.124228 BFGS: 350 18:57:01 -48.699232 0.121571 BFGS: 351 18:57:01 -48.700224 0.118892 BFGS: 352 18:57:01 -48.701184 0.116217 BFGS: 353 18:57:01 -48.702113 0.113541 BFGS: 354 18:57:01 -48.703013 0.110901 BFGS: 355 18:57:01 -48.703884 0.108251 BFGS: 356 18:57:01 -48.704730 0.105692 BFGS: 357 18:57:01 -48.705545 0.103028 BFGS: 358 18:57:01 -48.706347 0.100672 BFGS: 359 18:57:01 -48.707101 0.097769 BFGS: 360 18:57:01 -48.707873 0.095826 BFGS: 361 18:57:01 -48.708583 0.092931 BFGS: 362 18:57:01 -48.709298 0.090643 BFGS: 363 18:57:01 -48.709981 0.088080 BFGS: 364 18:57:01 -48.710651 0.085648 BFGS: 365 18:57:01 -48.711300 0.083164 BFGS: 366 18:57:01 -48.711935 0.080726 BFGS: 367 18:57:01 -48.712552 0.078285 BFGS: 368 18:57:01 -48.713155 0.075874 BFGS: 369 18:57:01 -48.713743 0.073474 BFGS: 370 18:57:01 -48.714317 0.071101 BFGS: 371 18:57:01 -48.714877 0.068750 BFGS: 372 18:57:01 -48.715424 0.066434 BFGS: 373 18:57:01 -48.715959 0.064151 BFGS: 374 18:57:01 -48.716482 0.061917 BFGS: 375 18:57:01 -48.716993 0.059736 BFGS: 376 18:57:01 -48.717493 0.057624 BFGS: 377 18:57:01 -48.717983 0.055591 BFGS: 378 18:57:01 -48.718463 0.053659 BFGS: 379 18:57:01 -48.718933 0.051839 BFGS: 380 18:57:01 -48.719395 0.050631 BFGS: 381 18:57:01 -48.719847 0.051346 BFGS: 382 18:57:01 -48.720293 0.052152 BFGS: 383 18:57:01 -48.720730 0.052802 BFGS: 384 18:57:01 -48.721162 0.053698 BFGS: 385 18:57:02 -48.721585 0.054163 BFGS: 386 18:57:02 -48.722008 0.055373 BFGS: 387 18:57:02 -48.722417 0.055251 BFGS: 388 18:57:02 -48.722836 0.057309 BFGS: 389 18:57:02 -48.723231 0.056335 BFGS: 390 18:57:02 -48.723641 0.058307 BFGS: 391 18:57:02 -48.724035 0.058055 BFGS: 392 18:57:02 -48.724437 0.059187 BFGS: 393 18:57:02 -48.724835 0.059476 BFGS: 394 18:57:02 -48.725238 0.060291 BFGS: 395 18:57:02 -48.725643 0.060760 BFGS: 396 18:57:02 -48.726053 0.061471 BFGS: 397 18:57:02 -48.726468 0.062005 BFGS: 398 18:57:02 -48.726891 0.062677 BFGS: 399 18:57:02 -48.727321 0.063235 BFGS: 400 18:57:02 -48.727762 0.065912 BFGS: 401 18:57:02 -48.728213 0.068672 BFGS: 402 18:57:02 -48.728678 0.071486 BFGS: 403 18:57:02 -48.729155 0.074342 BFGS: 404 18:57:02 -48.729649 0.077225 BFGS: 405 18:57:02 -48.730159 0.080125 BFGS: 406 18:57:02 -48.730688 0.083029 BFGS: 407 18:57:02 -48.731235 0.085930 BFGS: 408 18:57:02 -48.731804 0.088819 BFGS: 409 18:57:02 -48.732394 0.091685 BFGS: 410 18:57:02 -48.733011 0.094527 BFGS: 411 18:57:02 -48.733648 0.097329 BFGS: 412 18:57:02 -48.734317 0.100102 BFGS: 413 18:57:02 -48.735004 0.102808 BFGS: 414 18:57:02 -48.735733 0.105495 BFGS: 415 18:57:02 -48.736470 0.108082 BFGS: 416 18:57:02 -48.737262 0.110708 BFGS: 417 18:57:02 -48.738052 0.113169 BFGS: 418 18:57:02 -48.738901 0.115669 BFGS: 419 18:57:02 -48.739761 0.118018 BFGS: 420 18:57:02 -48.740671 0.120368 BFGS: 421 18:57:02 -48.741607 0.122584 BFGS: 422 18:57:02 -48.742589 0.124752 BFGS: 423 18:57:02 -48.743602 0.126795 BFGS: 424 18:57:02 -48.744659 0.128764 BFGS: 425 18:57:02 -48.745753 0.130608 BFGS: 426 18:57:02 -48.746890 0.132367 BFGS: 427 18:57:02 -48.748065 0.133993 BFGS: 428 18:57:02 -48.749284 0.135525 BFGS: 429 18:57:02 -48.750541 0.136919 BFGS: 430 18:57:02 -48.751843 0.138212 BFGS: 431 18:57:02 -48.753182 0.139360 BFGS: 432 18:57:02 -48.754565 0.140406 BFGS: 433 18:57:02 -48.755983 0.141290 BFGS: 434 18:57:02 -48.757446 0.142092 BFGS: 435 18:57:03 -48.758940 0.142717 BFGS: 436 18:57:03 -48.760480 0.143286 BFGS: 437 18:57:03 -48.762041 0.143638 BFGS: 438 18:57:03 -48.763654 0.144007 BFGS: 439 18:57:03 -48.765270 0.144079 BFGS: 440 18:57:03 -48.766951 0.144308 BFGS: 441 18:57:03 -48.768609 0.144117 BFGS: 442 18:57:03 -48.770342 0.144227 BFGS: 443 18:57:03 -48.772043 0.143905 BFGS: 444 18:57:03 -48.773806 0.143847 BFGS: 445 18:57:03 -48.775553 0.143512 BFGS: 446 18:57:03 -48.777338 0.143343 BFGS: 447 18:57:03 -48.779118 0.143044 BFGS: 448 18:57:03 -48.780921 0.142877 BFGS: 449 18:57:03 -48.782724 0.142684 BFGS: 450 18:57:03 -48.784542 0.142637 BFGS: 451 18:57:03 -48.786362 0.142647 BFGS: 452 18:57:03 -48.788194 0.142834 BFGS: 453 18:57:03 -48.789978 0.143325 BFGS: 454 18:57:03 -48.791743 0.143094 BFGS: 455 18:57:03 -48.793478 0.142432 BFGS: 456 18:57:03 -48.795386 0.142962 BFGS: 457 18:57:03 -48.797333 0.144250 BFGS: 458 18:57:03 -48.799225 0.145441 BFGS: 459 18:57:03 -48.802803 0.163711 BFGS: 460 18:57:03 -48.806277 0.172545 BFGS: 461 18:57:03 -48.810818 0.178059 BFGS: 462 18:57:03 -48.816162 0.184849 BFGS: 463 18:57:03 -48.822315 0.193634 BFGS: 464 18:57:03 -48.829598 0.203630 BFGS: 465 18:57:03 -48.838508 0.213988 BFGS: 466 18:57:03 -48.849532 0.224104 BFGS: 467 18:57:03 -48.862897 0.233604 BFGS: 468 18:57:03 -48.877397 0.242704 BFGS: 469 18:57:03 -48.889162 0.248264 BFGS: 470 18:57:03 -48.905080 0.256796 BFGS: 471 18:57:03 -48.920769 0.264095 BFGS: 472 18:57:03 -48.936857 0.280446 BFGS: 473 18:57:03 -48.952304 0.289136 BFGS: 474 18:57:03 -48.967286 0.293417 BFGS: 475 18:57:03 -48.981836 0.293945 BFGS: 476 18:57:03 -48.995994 0.291079 BFGS: 477 18:57:03 -49.009746 0.285075 BFGS: 478 18:57:03 -49.023023 0.295758 BFGS: 479 18:57:03 -49.035714 0.300800 BFGS: 480 18:57:03 -49.047694 0.299253 BFGS: 481 18:57:03 -49.058853 0.291115 BFGS: 482 18:57:03 -49.069103 0.276799 BFGS: 483 18:57:03 -49.078393 0.257031 BFGS: 484 18:57:03 -49.086703 0.232753 BFGS: 485 18:57:03 -49.094041 0.205074 BFGS: 486 18:57:03 -49.100447 0.175241 BFGS: 487 18:57:03 -49.105983 0.144628 BFGS: 488 18:57:03 -49.110732 0.117922 BFGS: 489 18:57:03 -49.114791 0.116117 BFGS: 490 18:57:03 -49.118262 0.111977 BFGS: 491 18:57:03 -49.121246 0.105715 BFGS: 492 18:57:04 -49.123833 0.097776 BFGS: 493 18:57:04 -49.126101 0.088743 BFGS: 494 18:57:04 -49.128116 0.079237 BFGS: 495 18:57:04 -49.129929 0.080653 BFGS: 496 18:57:04 -49.131578 0.080618 BFGS: 497 18:57:04 -49.133092 0.077229 BFGS: 498 18:57:04 -49.134492 0.070759 BFGS: 499 18:57:04 -49.135790 0.061459 BFGS: 500 18:57:04 -49.136997 0.059020 BFGS: 501 18:57:04 -49.138118 0.056169 BFGS: 502 18:57:04 -49.139157 0.053182 BFGS: 503 18:57:04 -49.140119 0.055008 BFGS: 504 18:57:04 -49.141011 0.056901 BFGS: 505 18:57:04 -49.141849 0.058830 BFGS: 506 18:57:04 -49.142669 0.082437 BFGS: 507 18:57:04 -49.143581 0.119768 BFGS: 508 18:57:04 -49.144481 0.142435 BFGS: 509 18:57:04 -49.145886 0.154123 BFGS: 510 18:57:04 -49.147218 0.139507 BFGS: 511 18:57:04 -49.148637 0.107920 BFGS: 512 18:57:04 -49.150061 0.076525 BFGS: 513 18:57:04 -49.151478 0.071768 BFGS: 514 18:57:04 -49.152866 0.068248 BFGS: 515 18:57:04 -49.154083 0.065577 BFGS: 516 18:57:04 -49.155192 0.063206 BFGS: 517 18:57:04 -49.156237 0.061020 BFGS: 518 18:57:04 -49.157243 0.059010 BFGS: 519 18:57:04 -49.158224 0.057180 BFGS: 520 18:57:04 -49.159190 0.055523 BFGS: 521 18:57:04 -49.160147 0.054024 BFGS: 522 18:57:04 -49.161099 0.052660 BFGS: 523 18:57:04 -49.162049 0.051409 BFGS: 524 18:57:04 -49.162998 0.050245 BFGS: 525 18:57:04 -49.163947 0.049148 BFGS: 526 18:57:04 -49.164896 0.048097 BFGS: 527 18:57:04 -49.165844 0.047077 BFGS: 528 18:57:04 -49.166791 0.046075 BFGS: 529 18:57:04 -49.167735 0.045078 BFGS: 530 18:57:04 -49.168677 0.044079 BFGS: 531 18:57:04 -49.169614 0.043069 BFGS: 532 18:57:04 -49.170545 0.042043 BFGS: 533 18:57:04 -49.171469 0.040997 BFGS: 534 18:57:04 -49.172384 0.039929 BFGS: 535 18:57:04 -49.173290 0.038836 BFGS: 536 18:57:04 -49.174185 0.037717 BFGS: 537 18:57:04 -49.175067 0.036569 BFGS: 538 18:57:04 -49.175935 0.035396 BFGS: 539 18:57:04 -49.176789 0.034188 BFGS: 540 18:57:04 -49.177625 0.032963 BFGS: 541 18:57:04 -49.178445 0.031839 BFGS: 542 18:57:04 -49.179245 0.031159 BFGS: 543 18:57:04 -49.180028 0.030448 BFGS: 544 18:57:04 -49.180783 0.029766 BFGS: 545 18:57:04 -49.181530 0.028964 BFGS: 546 18:57:04 -49.182220 0.028415 BFGS: 547 18:57:04 -49.182955 0.027241 BFGS: 548 18:57:04 -49.183570 0.026893 BFGS: 549 18:57:04 -49.184221 0.025936 BFGS: 550 18:57:04 -49.184816 0.025236 BFGS: 551 18:57:04 -49.185393 0.024391 BFGS: 552 18:57:04 -49.185935 0.023580 BFGS: 553 18:57:04 -49.186449 0.022711 BFGS: 554 18:57:04 -49.186929 0.021833 BFGS: 555 18:57:04 -49.187377 0.020912 BFGS: 556 18:57:04 -49.187790 0.019965 BFGS: 557 18:57:04 -49.188167 0.018978 BFGS: 558 18:57:04 -49.188505 0.017963 BFGS: 559 18:57:04 -49.188804 0.016908 BFGS: 560 18:57:04 -49.189067 0.017294 BFGS: 561 18:57:04 -49.189296 0.018937 BFGS: 562 18:57:04 -49.189497 0.020724 BFGS: 563 18:57:04 -49.189679 0.022532 BFGS: 564 18:57:04 -49.189863 0.024206 BFGS: 565 18:57:04 -49.190088 0.025425 BFGS: 566 18:57:04 -49.190427 0.025608 BFGS: 567 18:57:04 -49.191073 0.031667 BFGS: 568 18:57:04 -49.191754 0.036482 BFGS: 569 18:57:04 -49.192269 0.039820 BFGS: 570 18:57:04 -49.192748 0.042114 BFGS: 571 18:57:04 -49.193216 0.044245 BFGS: 572 18:57:04 -49.193688 0.044145 BFGS: 573 18:57:04 -49.194167 0.041757 BFGS: 574 18:57:04 -49.194661 0.021586 BFGS: 575 18:57:04 -49.195160 0.028109 BFGS: 576 18:57:04 -49.195652 0.039394 BFGS: 577 18:57:04 -49.196177 0.042740 BFGS: 578 18:57:04 -49.196756 0.043167 BFGS: 579 18:57:04 -49.197395 0.042703 BFGS: 580 18:57:04 -49.198104 0.042025 BFGS: 581 18:57:04 -49.198890 0.041354 BFGS: 582 18:57:05 -49.199763 0.043073 BFGS: 583 18:57:05 -49.200730 0.045329 BFGS: 584 18:57:05 -49.201797 0.047300 BFGS: 585 18:57:05 -49.202971 0.049007 BFGS: 586 18:57:05 -49.204252 0.050454 BFGS: 587 18:57:05 -49.205643 0.051638 BFGS: 588 18:57:05 -49.207141 0.052552 BFGS: 589 18:57:05 -49.208741 0.053186 BFGS: 590 18:57:05 -49.210437 0.053535 BFGS: 591 18:57:05 -49.212218 0.053596 BFGS: 592 18:57:05 -49.214072 0.053369 BFGS: 593 18:57:05 -49.215984 0.052858 BFGS: 594 18:57:05 -49.217938 0.052070 BFGS: 595 18:57:05 -49.219918 0.050991 BFGS: 596 18:57:05 -49.221889 0.049869 BFGS: 597 18:57:05 -49.223829 0.054008 BFGS: 598 18:57:05 -49.225723 0.063717 BFGS: 599 18:57:05 -49.227557 0.074537 BFGS: 600 18:57:05 -49.229319 0.085991 BFGS: 601 18:57:05 -49.230999 0.097639 BFGS: 602 18:57:05 -49.232586 0.109083 BFGS: 603 18:57:05 -49.234077 0.119951 BFGS: 604 18:57:05 -49.235466 0.129885 BFGS: 605 18:57:05 -49.236755 0.138516 BFGS: 606 18:57:05 -49.237946 0.145433 BFGS: 607 18:57:05 -49.239049 0.150130 BFGS: 608 18:57:05 -49.240081 0.151879 BFGS: 609 18:57:05 -49.241077 0.149442 BFGS: 610 18:57:05 -49.242117 0.140103 BFGS: 611 18:57:05 -49.243350 0.116064 BFGS: 612 18:57:05 -49.244434 0.084133 BFGS: 613 18:57:05 -49.245668 0.046940 BFGS: 614 18:57:05 -49.246168 0.031148 BFGS: 615 18:57:05 -49.246381 0.027758 BFGS: 616 18:57:05 -49.246572 0.026377 BFGS: 617 18:57:05 -49.246716 0.026573 BFGS: 618 18:57:05 -49.246869 0.025214 BFGS: 619 18:57:05 -49.247053 0.022724 BFGS: 620 18:57:05 -49.247295 0.030484 BFGS: 621 18:57:05 -49.247560 0.028007 BFGS: 622 18:57:05 -49.247831 0.014250 BFGS: 623 18:57:05 -49.247951 0.018209 BFGS: 624 18:57:06 -49.247990 0.020053 BFGS: 625 18:57:06 -49.248009 0.020874 BFGS: 626 18:57:06 -49.248030 0.017104 BFGS: 627 18:57:06 -49.248074 0.012519 BFGS: 628 18:57:06 -49.248170 0.014069 BFGS: 629 18:57:06 -49.248390 0.038498 BFGS: 630 18:57:06 -49.248869 0.078818 BFGS: 631 18:57:06 -49.249506 0.104471 BFGS: 632 18:57:06 -49.250181 0.111697 BFGS: 633 18:57:06 -49.250856 0.104526 BFGS: 634 18:57:06 -49.251467 0.084988 BFGS: 635 18:57:06 -49.251901 0.055601 BFGS: 636 18:57:06 -49.252098 0.018787 BFGS: 637 18:57:06 -49.252111 0.003652 BFGS: 638 18:57:06 -49.252113 0.002919 BFGS: 639 18:57:06 -49.252115 0.005354 BFGS: 640 18:57:06 -49.252117 0.007160 BFGS: 641 18:57:06 -49.252124 0.011301 BFGS: 642 18:57:06 -49.252139 0.016357 BFGS: 643 18:57:06 -49.252177 0.023609 BFGS: 644 18:57:06 -49.252263 0.031492 BFGS: 645 18:57:06 -49.252423 0.035102 BFGS: 646 18:57:06 -49.252575 0.028619 BFGS: 647 18:57:06 -49.252700 0.013999 BFGS: 648 18:57:06 -49.252744 0.001018 BFGS: 649 18:57:06 -49.252746 0.001578 BFGS: 650 18:57:06 -49.252746 0.000750 BFGS: 651 18:57:06 -49.252745 0.000391 BFGS: 652 18:57:06 -49.252745 0.000015 BFGS: 653 18:57:06 -49.252745 0.000007 BFGS: 654 18:57:06 -49.252745 0.000001 BFGS: 655 18:57:06 -49.252745 0.000000 BFGS: 656 18:57:06 -49.252745 0.000000 BFGS: 657 18:57:06 -49.252745 0.000000 BFGS: 658 18:57:06 -49.252745 0.000000 BFGS: 659 18:57:06 -49.252745 0.000000 Minimization converged after 659 steps. Maximum force component: 4.062686490171912e-09 eV/Angstrom Maximum stress component: 2.78262245857243e-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', 'O', 'O', 'O', 'O'] basis = [[0.43250445 0.25 0.67143616] [0.06749555 0.75 0.17143616] [0.56749555 0.75 0.32856384] [0.93250445 0.25 0.82856384] [0.6168714 0.25 0.27170844] [0.8831286 0.75 0.77170844] [0.3831286 0.75 0.72829156] [0.1168714 0.25 0.22829156] [0.20179101 0.25 0.03008742] [0.29820899 0.75 0.53008742] [0.79820899 0.75 0.96991258] [0.70179101 0.25 0.46991258] [0.72034459 0.25 0.11071915] [0.77965541 0.75 0.61071915] [0.27965541 0.75 0.88928085] [0.22034459 0.25 0.38928085] [0.45798684 0.32928195 0.17013807] [0.04201316 0.67071805 0.67013807] [0.54201316 0.82928195 0.82986193] [0.95798684 0.17071805 0.32986193] [0.54201316 0.67071805 0.82986193] [0.95798684 0.32928195 0.32986193] [0.45798684 0.17071805 0.17013807] [0.04201316 0.82928195 0.67013807]] cellpar = Cell([[15.824282739506014, 4.358345395182301e-35, 0.0], [-3.1539489169114407e-35, 7.899830616146269, 0.0], [0.0, 0.0, 8.160110828792513]]) forces = [[ 7.34148017e-10 -9.73729302e-32 3.38823900e-12] [-7.34148017e-10 -9.73729302e-32 3.38823900e-12] [-7.34148017e-10 -9.73729302e-32 -3.38823900e-12] [ 7.34148017e-10 4.86864651e-32 -3.38823900e-12] [ 2.15235276e-09 5.92803913e-45 -4.06268649e-09] [-2.15235276e-09 -4.86864651e-32 -4.06268649e-09] [-2.15235276e-09 -5.92803913e-45 4.06268649e-09] [ 2.15235276e-09 4.86864651e-32 4.06268649e-09] [ 1.32399073e-09 3.64655321e-45 -3.59207649e-09] [-1.32399073e-09 6.08580814e-33 -3.59207649e-09] [-1.32399073e-09 -1.21716163e-32 3.59207649e-09] [ 1.32399073e-09 3.64655321e-45 3.59207649e-09] [-1.42343392e-09 1.21716163e-32 -1.33430893e-10] [ 1.42343392e-09 -2.43432325e-32 -1.33430893e-10] [ 1.42343392e-09 -3.65148488e-32 1.33430893e-10] [-1.42343392e-09 6.08580814e-32 1.33430893e-10] [-5.05622672e-10 -1.50215305e-10 -2.74245468e-10] [ 5.05622672e-10 1.50215305e-10 -2.74245468e-10] [ 5.05622672e-10 -1.50215305e-10 2.74245468e-10] [-5.05622672e-10 1.50215305e-10 2.74245468e-10] [ 5.05622672e-10 1.50215305e-10 2.74245468e-10] [-5.05622672e-10 -1.50215305e-10 2.74245468e-10] [-5.05622672e-10 1.50215305e-10 -2.74245468e-10] [ 5.05622672e-10 -1.50215305e-10 -2.74245468e-10]] stress = [-1.75590390e-11 -1.09675414e-11 -2.78262246e-11 0.00000000e+00 0.00000000e+00 1.57760629e-33] energy per atom = -1.9797627888258267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0