element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB2CD5_mC72_15_f_2f_ae_5f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.1862', '0.34388553', '0.99807243', '139.6843', '0.20990763', '0.81832602', '0.27923233', '0.69514829', '0.34484875', '0.17189651', '0.48364391', '0.48033041', '0.059560824', '0.58350852', '0.92046769', '0.27880645', '0.83571923', '0.69476784', '0.2773952', '0.6412621', '0.83026008', '0.06402463', '0.65285811', '0.83164978', '0.49315929', '0.65407186', '0.43537637', '0.21329009', '0.55687862'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.81832602 0.27923233 0.69514829] [0.84484875 0.67189651 0.48364391] [0.98033041 0.55956082 0.58350852] [0. 0. 0. ] [0. 0.20990763 0.25 ] [0.92046769 0.27880645 0.83571923] [0.69476784 0.2773952 0.6412621 ] [0.83026008 0.06402463 0.65285811] [0.83164978 0.49315929 0.65407186] [0.93537637 0.71329009 0.55687862]] spacegroup = 15 cell = [[16.1862, 0, 0], [0, 5.5662, 0], [-12.318043233737, 0, 10.45226462982]] ========================================= Step Time Energy fmax BFGS: 0 16:11:49 71.847359 15.388845 BFGS: 1 16:11:49 48.493314 14.437958 BFGS: 2 16:11:50 26.526643 13.281807 BFGS: 3 16:11:51 6.298470 12.083703 BFGS: 4 16:11:51 -11.606829 10.550986 BFGS: 5 16:11:52 -27.095289 9.166105 BFGS: 6 16:11:52 -40.291657 7.787440 BFGS: 7 16:11:53 -51.439853 6.537703 BFGS: 8 16:11:53 -60.591457 5.467266 BFGS: 9 16:11:53 -68.397539 4.675080 BFGS: 10 16:11:54 -74.983780 4.092388 BFGS: 11 16:11:54 -80.661150 3.735317 BFGS: 12 16:11:54 -85.766351 3.540702 BFGS: 13 16:11:55 -90.484715 3.431350 BFGS: 14 16:11:55 -94.849967 3.374853 BFGS: 15 16:11:56 -98.969435 3.343183 BFGS: 16 16:11:57 -102.896203 3.294559 BFGS: 17 16:11:58 -106.722806 3.279733 BFGS: 18 16:11:58 -110.398359 3.152832 BFGS: 19 16:11:59 -113.910279 3.000745 BFGS: 20 16:11:59 -117.188330 2.780520 BFGS: 21 16:12:00 -120.205488 2.515739 BFGS: 22 16:12:00 -122.861348 2.712641 BFGS: 23 16:12:01 -125.899194 5.114567 BFGS: 24 16:12:01 -131.968729 11.763623 BFGS: 25 16:12:02 -141.146940 10.291745 BFGS: 26 16:12:03 -146.331239 3.019251 BFGS: 27 16:12:03 -147.734483 7.517498 BFGS: 28 16:12:03 -149.207702 4.438988 BFGS: 29 16:12:04 -150.304802 4.169044 BFGS: 30 16:12:04 -151.338655 3.718345 BFGS: 31 16:12:05 -152.306084 3.335200 BFGS: 32 16:12:05 -153.209601 3.020799 BFGS: 33 16:12:06 -154.067479 2.720626 BFGS: 34 16:12:06 -154.867091 2.425627 BFGS: 35 16:12:06 -155.639403 2.127777 BFGS: 36 16:12:06 -156.341887 1.847590 BFGS: 37 16:12:06 -157.015045 1.715436 BFGS: 38 16:12:07 -157.677018 1.630392 BFGS: 39 16:12:07 -158.328481 1.572476 BFGS: 40 16:12:07 -158.975411 1.519575 BFGS: 41 16:12:08 -159.655266 1.471998 BFGS: 42 16:12:08 -160.284594 1.468460 BFGS: 43 16:12:09 -160.936663 1.457331 BFGS: 44 16:12:09 -161.531095 1.430515 BFGS: 45 16:12:10 -162.095165 1.379126 BFGS: 46 16:12:10 -162.576833 1.316599 BFGS: 47 16:12:11 -163.010113 1.254803 BFGS: 48 16:12:11 -163.402135 1.183791 BFGS: 49 16:12:12 -163.765052 1.146118 BFGS: 50 16:12:12 -164.096424 1.112573 BFGS: 51 16:12:13 -164.410514 1.086718 BFGS: 52 16:12:13 -164.711407 1.066341 BFGS: 53 16:12:14 -164.998521 1.033670 BFGS: 54 16:12:14 -165.273873 1.005463 BFGS: 55 16:12:15 -165.539645 0.978601 BFGS: 56 16:12:15 -165.798213 0.952949 BFGS: 57 16:12:16 -166.051437 0.931235 BFGS: 58 16:12:16 -166.300688 0.985386 BFGS: 59 16:12:17 -166.546034 1.032164 BFGS: 60 16:12:17 -166.789793 1.070201 BFGS: 61 16:12:18 -167.031851 1.103849 BFGS: 62 16:12:18 -167.272753 1.132465 BFGS: 63 16:12:19 -167.512480 1.157367 BFGS: 64 16:12:20 -167.750832 1.176897 BFGS: 65 16:12:20 -167.987917 1.192995 BFGS: 66 16:12:21 -168.223688 1.205877 BFGS: 67 16:12:21 -168.458091 1.215854 BFGS: 68 16:12:22 -168.691634 1.223246 BFGS: 69 16:12:22 -168.919406 1.234605 BFGS: 70 16:12:23 -169.146563 1.244036 BFGS: 71 16:12:23 -169.372269 1.251589 BFGS: 72 16:12:24 -169.596200 1.257923 BFGS: 73 16:12:24 -169.818285 1.261928 BFGS: 74 16:12:25 -170.038215 1.261072 BFGS: 75 16:12:25 -170.256022 1.261377 BFGS: 76 16:12:26 -170.471700 1.260141 BFGS: 77 16:12:26 -170.685236 1.257510 BFGS: 78 16:12:27 -170.896629 1.253571 BFGS: 79 16:12:27 -171.107443 1.248296 BFGS: 80 16:12:28 -171.315161 1.242338 BFGS: 81 16:12:28 -171.520699 1.235285 BFGS: 82 16:12:28 -171.724043 1.226879 BFGS: 83 16:12:29 -171.925194 1.217433 BFGS: 84 16:12:29 -172.124147 1.207011 BFGS: 85 16:12:30 -172.320722 1.195658 BFGS: 86 16:12:30 -172.514973 1.183379 BFGS: 87 16:12:30 -172.705195 1.170188 BFGS: 88 16:12:31 -172.889632 1.154807 BFGS: 89 16:12:32 -173.072852 1.140157 BFGS: 90 16:12:32 -173.255085 1.130493 BFGS: 91 16:12:33 -173.436297 1.121642 BFGS: 92 16:12:33 -173.616156 1.112752 BFGS: 93 16:12:33 -173.795175 1.103776 BFGS: 94 16:12:33 -173.979052 1.094723 BFGS: 95 16:12:33 -174.179323 1.070378 BFGS: 96 16:12:34 -174.374393 1.059674 BFGS: 97 16:12:34 -174.565488 1.048385 BFGS: 98 16:12:34 -174.752974 1.037479 BFGS: 99 16:12:34 -174.936931 1.014483 BFGS: 100 16:12:34 -175.115175 1.014962 BFGS: 101 16:12:35 -175.290751 1.000706 BFGS: 102 16:12:35 -175.463578 0.990567 BFGS: 103 16:12:35 -175.633910 0.978827 BFGS: 104 16:12:35 -175.801842 0.967172 BFGS: 105 16:12:36 -175.967485 0.955063 BFGS: 106 16:12:36 -176.130526 0.942679 BFGS: 107 16:12:36 -176.291045 0.929953 BFGS: 108 16:12:37 -176.449123 0.916892 BFGS: 109 16:12:37 -176.604837 0.903481 BFGS: 110 16:12:38 -176.758258 0.889713 BFGS: 111 16:12:38 -176.909454 0.875581 BFGS: 112 16:12:38 -177.058487 0.861078 BFGS: 113 16:12:39 -177.205417 0.846197 BFGS: 114 16:12:39 -177.350298 0.830933 BFGS: 115 16:12:39 -177.493173 0.815279 BFGS: 116 16:12:40 -177.634075 0.799233 BFGS: 117 16:12:40 -177.773023 0.782794 BFGS: 118 16:12:40 -177.910016 0.765971 BFGS: 119 16:12:40 -178.045037 0.748776 BFGS: 120 16:12:40 -178.178051 0.731229 BFGS: 121 16:12:41 -178.309004 0.713359 BFGS: 122 16:12:41 -178.437829 0.695201 BFGS: 123 16:12:41 -178.564444 0.676797 BFGS: 124 16:12:41 -178.688755 0.658191 BFGS: 125 16:12:41 -178.810657 0.640882 BFGS: 126 16:12:42 -178.929871 0.638125 BFGS: 127 16:12:42 -179.046607 0.635679 BFGS: 128 16:12:42 -179.160582 0.633564 BFGS: 129 16:12:43 -179.271680 0.631786 BFGS: 130 16:12:43 -179.379790 0.630342 BFGS: 131 16:12:44 -179.484817 0.629221 BFGS: 132 16:12:44 -179.586688 0.628402 BFGS: 133 16:12:44 -179.685354 0.627853 BFGS: 134 16:12:45 -179.780800 0.627537 BFGS: 135 16:12:45 -179.873047 0.627404 BFGS: 136 16:12:46 -179.962153 0.627406 BFGS: 137 16:12:46 -180.048221 0.627475 BFGS: 138 16:12:46 -180.131364 0.627565 BFGS: 139 16:12:47 -180.211745 0.627617 BFGS: 140 16:12:47 -180.289539 0.627579 BFGS: 141 16:12:47 -180.364936 0.627405 BFGS: 142 16:12:47 -180.438130 0.627058 BFGS: 143 16:12:48 -180.509316 0.626503 BFGS: 144 16:12:48 -180.578678 0.625717 BFGS: 145 16:12:49 -180.655800 0.623715 BFGS: 146 16:12:49 -180.722155 0.623721 BFGS: 147 16:12:49 -180.786885 0.621580 BFGS: 148 16:12:49 -180.850474 0.620376 BFGS: 149 16:12:50 -180.912790 0.617911 BFGS: 150 16:12:50 -180.974179 0.615925 BFGS: 151 16:12:50 -181.034557 0.613117 BFGS: 152 16:12:50 -181.094139 0.610531 BFGS: 153 16:12:51 -181.152878 0.607370 BFGS: 154 16:12:51 -181.210915 0.604299 BFGS: 155 16:12:52 -181.268219 0.600803 BFGS: 156 16:12:52 -181.324945 0.597323 BFGS: 157 16:12:52 -181.380955 0.593557 BFGS: 158 16:12:53 -181.433715 0.590005 BFGS: 159 16:12:53 -181.488418 0.585891 BFGS: 160 16:12:53 -181.542586 0.581870 BFGS: 161 16:12:54 -181.596194 0.577624 BFGS: 162 16:12:54 -181.649288 0.573423 BFGS: 163 16:12:54 -181.701839 0.569029 BFGS: 164 16:12:55 -181.753889 0.564675 BFGS: 165 16:12:55 -181.805413 0.560160 BFGS: 166 16:12:55 -181.856450 0.555691 BFGS: 167 16:12:56 -181.907632 0.556460 BFGS: 168 16:12:56 -181.957187 0.552289 BFGS: 169 16:12:56 -182.006426 0.548128 BFGS: 170 16:12:57 -182.055195 0.543226 BFGS: 171 16:12:57 -182.103665 0.538713 BFGS: 172 16:12:58 -182.151671 0.533635 BFGS: 173 16:12:58 -182.199390 0.529061 BFGS: 174 16:12:58 -182.246646 0.523944 BFGS: 175 16:12:58 -182.293633 0.519397 BFGS: 176 16:12:59 -182.340216 0.514280 BFGS: 177 16:12:59 -182.386500 0.509805 BFGS: 178 16:12:59 -182.432322 0.504706 BFGS: 179 16:12:59 -182.477929 0.500324 BFGS: 180 16:13:00 -182.523070 0.495254 BFGS: 181 16:13:00 -182.568103 0.490984 BFGS: 182 16:13:00 -182.612589 0.485961 BFGS: 183 16:13:00 -182.656918 0.481813 BFGS: 184 16:13:01 -182.700765 0.476854 BFGS: 185 16:13:01 -182.744480 0.472825 BFGS: 186 16:13:01 -182.787713 0.467963 BFGS: 187 16:13:02 -182.830832 0.464042 BFGS: 188 16:13:02 -182.873481 0.459316 BFGS: 189 16:13:02 -182.916026 0.455487 BFGS: 190 16:13:02 -182.958126 0.450933 BFGS: 191 16:13:03 -183.000121 0.447189 BFGS: 192 16:13:03 -183.041709 0.442831 BFGS: 193 16:13:03 -183.083195 0.439170 BFGS: 194 16:13:03 -183.124315 0.435021 BFGS: 195 16:13:03 -183.165334 0.431457 BFGS: 196 16:13:03 -183.206034 0.427520 BFGS: 197 16:13:03 -183.246639 0.424070 BFGS: 198 16:13:03 -183.286975 0.420343 BFGS: 199 16:13:03 -183.327232 0.417024 BFGS: 200 16:13:04 -183.367273 0.413503 BFGS: 201 16:13:04 -183.407262 0.410325 BFGS: 202 16:13:04 -183.447093 0.407005 BFGS: 203 16:13:04 -183.486909 0.403971 BFGS: 204 16:13:04 -183.526689 0.400837 BFGS: 205 16:13:04 -183.566442 0.397943 BFGS: 206 16:13:04 -183.606164 0.394981 BFGS: 207 16:13:05 -183.645959 0.392204 BFGS: 208 16:13:05 -183.685780 0.389381 BFGS: 209 16:13:05 -183.725703 0.386694 BFGS: 210 16:13:05 -183.765808 0.383969 BFGS: 211 16:13:05 -183.805901 0.381353 BFGS: 212 16:13:06 -183.846078 0.378722 BFGS: 213 16:13:06 -183.886375 0.376178 BFGS: 214 16:13:06 -183.926642 0.373483 BFGS: 215 16:13:06 -183.968109 0.371941 BFGS: 216 16:13:06 -184.009421 0.369643 BFGS: 217 16:13:07 -184.050723 0.369736 BFGS: 218 16:13:07 -184.091944 0.373871 BFGS: 219 16:13:07 -184.133136 0.378130 BFGS: 220 16:13:07 -184.174289 0.382282 BFGS: 221 16:13:08 -184.215412 0.386367 BFGS: 222 16:13:08 -184.256503 0.390337 BFGS: 223 16:13:08 -184.297565 0.394192 BFGS: 224 16:13:08 -184.338593 0.397915 BFGS: 225 16:13:08 -184.379588 0.401501 BFGS: 226 16:13:09 -184.420545 0.404941 BFGS: 227 16:13:09 -184.461461 0.408231 BFGS: 228 16:13:09 -184.502334 0.411365 BFGS: 229 16:13:09 -184.543159 0.414340 BFGS: 230 16:13:09 -184.583916 0.417129 BFGS: 231 16:13:09 -184.624634 0.419787 BFGS: 232 16:13:09 -184.665293 0.422274 BFGS: 233 16:13:10 -184.705889 0.424595 BFGS: 234 16:13:10 -184.746417 0.426741 BFGS: 235 16:13:10 -184.786875 0.428741 BFGS: 236 16:13:10 -184.827258 0.430568 BFGS: 237 16:13:10 -184.867562 0.432233 BFGS: 238 16:13:10 -184.907783 0.433738 BFGS: 239 16:13:10 -184.947919 0.435083 BFGS: 240 16:13:11 -184.988112 0.432404 BFGS: 241 16:13:11 -185.028436 0.434735 BFGS: 242 16:13:11 -185.068708 0.436183 BFGS: 243 16:13:11 -185.108847 0.437053 BFGS: 244 16:13:11 -185.148890 0.437781 BFGS: 245 16:13:12 -185.188814 0.438306 BFGS: 246 16:13:12 -185.228626 0.438701 BFGS: 247 16:13:12 -185.268317 0.438944 BFGS: 248 16:13:12 -185.307887 0.439051 BFGS: 249 16:13:12 -185.347340 0.439013 BFGS: 250 16:13:13 -185.386703 0.462482 BFGS: 251 16:13:13 -185.428897 0.458552 BFGS: 252 16:13:13 -185.470631 0.455106 BFGS: 253 16:13:13 -185.512083 0.452352 BFGS: 254 16:13:13 -185.553186 0.449594 BFGS: 255 16:13:14 -185.594003 0.451876 BFGS: 256 16:13:14 -185.634519 0.455987 BFGS: 257 16:13:14 -185.677200 0.459365 BFGS: 258 16:13:14 -185.717273 0.464413 BFGS: 259 16:13:14 -185.757138 0.467162 BFGS: 260 16:13:15 -185.796661 0.471291 BFGS: 261 16:13:15 -185.836009 0.472937 BFGS: 262 16:13:15 -185.875036 0.477262 BFGS: 263 16:13:15 -185.913862 0.479657 BFGS: 264 16:13:15 -185.952414 0.483035 BFGS: 265 16:13:15 -185.990743 0.485471 BFGS: 266 16:13:15 -186.028818 0.488219 BFGS: 267 16:13:16 -186.066660 0.490418 BFGS: 268 16:13:16 -186.104253 0.492635 BFGS: 269 16:13:16 -186.141604 0.494456 BFGS: 270 16:13:16 -186.178705 0.496152 BFGS: 271 16:13:16 -186.215556 0.497508 BFGS: 272 16:13:16 -186.252150 0.498661 BFGS: 273 16:13:17 -186.288484 0.499488 BFGS: 274 16:13:17 -186.324550 0.500061 BFGS: 275 16:13:17 -186.360343 0.500303 BFGS: 276 16:13:18 -186.395854 0.500257 BFGS: 277 16:13:18 -186.431078 0.499871 BFGS: 278 16:13:18 -186.466006 0.499171 BFGS: 279 16:13:18 -186.500628 0.498123 BFGS: 280 16:13:19 -186.534936 0.496745 BFGS: 281 16:13:19 -186.568922 0.495016 BFGS: 282 16:13:19 -186.602930 0.492950 BFGS: 283 16:13:19 -186.637097 0.494923 BFGS: 284 16:13:20 -186.670974 0.490412 BFGS: 285 16:13:20 -186.704399 0.488137 BFGS: 286 16:13:20 -186.737471 0.483103 BFGS: 287 16:13:21 -186.770075 0.480189 BFGS: 288 16:13:21 -186.802298 0.474903 BFGS: 289 16:13:21 -186.833969 0.471440 BFGS: 290 16:13:22 -186.865322 0.465777 BFGS: 291 16:13:22 -186.896198 0.461887 BFGS: 292 16:13:22 -186.926674 0.455900 BFGS: 293 16:13:22 -186.956675 0.451694 BFGS: 294 16:13:22 -186.986278 0.445458 BFGS: 295 16:13:22 -187.015411 0.441116 BFGS: 296 16:13:22 -187.044156 0.434725 BFGS: 297 16:13:22 -187.072441 0.430448 BFGS: 298 16:13:23 -187.100355 0.423999 BFGS: 299 16:13:23 -187.127821 0.420002 BFGS: 300 16:13:23 -187.154941 0.413580 BFGS: 301 16:13:23 -187.181627 0.410089 BFGS: 302 16:13:23 -187.207998 0.403744 BFGS: 303 16:13:23 -187.233952 0.400996 BFGS: 304 16:13:23 -187.259628 0.394719 BFGS: 305 16:13:24 -187.284900 0.392963 BFGS: 306 16:13:24 -187.309941 0.386665 BFGS: 307 16:13:24 -187.334585 0.386171 BFGS: 308 16:13:24 -187.359054 0.379664 BFGS: 309 16:13:24 -187.383123 0.380723 BFGS: 310 16:13:24 -187.407081 0.373730 BFGS: 311 16:13:24 -187.430628 0.376611 BFGS: 312 16:13:24 -187.454135 0.368872 BFGS: 313 16:13:25 -187.477209 0.373656 BFGS: 314 16:13:25 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1744 16:14:48 -196.477461 0.151651 BFGS: 1745 16:14:48 -196.477871 0.080864 BFGS: 1746 16:14:48 -196.478579 0.120265 BFGS: 1747 16:14:48 -196.479601 0.114160 BFGS: 1748 16:14:48 -196.480758 0.087414 BFGS: 1749 16:14:48 -196.482163 0.043131 BFGS: 1750 16:14:48 -196.484449 0.082765 BFGS: 1751 16:14:48 -196.487020 0.126172 BFGS: 1752 16:14:48 -196.489024 0.118980 BFGS: 1753 16:14:48 -196.490781 0.111596 BFGS: 1754 16:14:48 -196.492397 0.105344 BFGS: 1755 16:14:48 -196.493897 0.100737 BFGS: 1756 16:14:48 -196.495297 0.096689 BFGS: 1757 16:14:48 -196.496598 0.093481 BFGS: 1758 16:14:48 -196.497807 0.090250 BFGS: 1759 16:14:48 -196.498921 0.087601 BFGS: 1760 16:14:48 -196.499948 0.084366 BFGS: 1761 16:14:48 -196.500882 0.082088 BFGS: 1762 16:14:48 -196.501735 0.077858 BFGS: 1763 16:14:48 -196.502495 0.077128 BFGS: 1764 16:14:49 -196.503195 0.068015 BFGS: 1765 16:14:49 -196.503772 0.077167 BFGS: 1766 16:14:49 -196.504349 0.047712 BFGS: 1767 16:14:49 -196.504767 0.066010 BFGS: 1768 16:14:49 -196.505168 0.054572 BFGS: 1769 16:14:49 -196.505490 0.054648 BFGS: 1770 16:14:49 -196.505766 0.047415 BFGS: 1771 16:14:49 -196.505990 0.042507 BFGS: 1772 16:14:49 -196.506175 0.032377 BFGS: 1773 16:14:49 -196.506318 0.023865 BFGS: 1774 16:14:49 -196.506401 0.014898 BFGS: 1775 16:14:49 -196.506484 0.015411 BFGS: 1776 16:14:49 -196.506525 0.012986 BFGS: 1777 16:14:49 -196.506556 0.016490 BFGS: 1778 16:14:49 -196.506600 0.012651 BFGS: 1779 16:14:49 -196.506680 0.014787 BFGS: 1780 16:14:49 -196.506877 0.020381 BFGS: 1781 16:14:49 -196.507159 0.026132 BFGS: 1782 16:14:49 -196.507532 0.029587 BFGS: 1783 16:14:49 -196.507987 0.030695 BFGS: 1784 16:14:49 -196.508528 0.029550 BFGS: 1785 16:14:49 -196.509161 0.026707 BFGS: 1786 16:14:49 -196.509880 0.028992 BFGS: 1787 16:14:49 -196.510668 0.032156 BFGS: 1788 16:14:49 -196.511443 0.033450 BFGS: 1789 16:14:49 -196.512139 0.032801 BFGS: 1790 16:14:49 -196.512756 0.030440 BFGS: 1791 16:14:49 -196.513237 0.026983 BFGS: 1792 16:14:49 -196.513587 0.024287 BFGS: 1793 16:14:50 -196.513835 0.021664 BFGS: 1794 16:14:50 -196.513992 0.020581 BFGS: 1795 16:14:50 -196.514062 0.021764 BFGS: 1796 16:14:50 -196.514103 0.022312 BFGS: 1797 16:14:50 -196.514155 0.022779 BFGS: 1798 16:14:50 -196.514183 0.022436 BFGS: 1799 16:14:50 -196.514215 0.023158 BFGS: 1800 16:14:50 -196.514233 0.023028 BFGS: 1801 16:14:50 -196.514254 0.024656 BFGS: 1802 16:14:50 -196.514266 0.024670 BFGS: 1803 16:14:50 -196.514292 0.027204 BFGS: 1804 16:14:50 -196.514334 0.028610 BFGS: 1805 16:14:50 -196.514439 0.034671 BFGS: 1806 16:14:50 -196.514626 0.041529 BFGS: 1807 16:14:50 -196.514936 0.052753 BFGS: 1808 16:14:50 -196.515371 0.060573 BFGS: 1809 16:14:50 -196.515970 0.067114 BFGS: 1810 16:14:50 -196.516754 0.074656 BFGS: 1811 16:14:50 -196.517788 0.087723 BFGS: 1812 16:14:50 -196.519006 0.102683 BFGS: 1813 16:14:50 -196.520200 0.111550 BFGS: 1814 16:14:50 -196.521488 0.120189 BFGS: 1815 16:14:50 -196.522787 0.122233 BFGS: 1816 16:14:50 -196.524024 0.130385 BFGS: 1817 16:14:50 -196.525460 0.113662 BFGS: 1818 16:14:51 -196.526530 0.159644 BFGS: 1819 16:14:51 -196.528037 0.133657 BFGS: 1820 16:14:51 -196.529362 0.158923 BFGS: 1821 16:14:51 -196.530730 0.150663 BFGS: 1822 16:14:51 -196.532086 0.157049 BFGS: 1823 16:14:51 -196.533435 0.144468 BFGS: 1824 16:14:51 -196.534786 0.153837 BFGS: 1825 16:14:51 -196.536124 0.125590 BFGS: 1826 16:14:51 -196.537414 0.165551 BFGS: 1827 16:14:51 -196.538707 0.135800 BFGS: 1828 16:14:51 -196.539966 0.155787 BFGS: 1829 16:14:51 -196.541281 0.125307 BFGS: 1830 16:14:51 -196.542531 0.151229 BFGS: 1831 16:14:51 -196.543938 0.093685 BFGS: 1832 16:14:51 -196.544920 0.163398 BFGS: 1833 16:14:51 -196.546371 0.114509 BFGS: 1834 16:14:51 -196.547673 0.079294 BFGS: 1835 16:14:51 -196.548712 0.061449 BFGS: 1836 16:14:51 -196.549492 0.013269 BFGS: 1837 16:14:51 -196.549485 0.142951 BFGS: 1838 16:14:51 -196.549847 0.016095 BFGS: 1839 16:14:51 -196.549943 0.010921 BFGS: 1840 16:14:51 -196.550019 0.024684 BFGS: 1841 16:14:51 -196.550051 0.010672 BFGS: 1842 16:14:51 -196.550066 0.009319 BFGS: 1843 16:14:51 -196.550073 0.008984 BFGS: 1844 16:14:51 -196.550079 0.009205 BFGS: 1845 16:14:52 -196.550083 0.009023 BFGS: 1846 16:14:52 -196.550085 0.009095 BFGS: 1847 16:14:52 -196.550086 0.009114 BFGS: 1848 16:14:52 -196.550086 0.009296 BFGS: 1849 16:14:52 -196.550087 0.009864 BFGS: 1850 16:14:52 -196.550086 0.010109 BFGS: 1851 16:14:52 -196.550087 0.010577 BFGS: 1852 16:14:52 -196.550087 0.010555 BFGS: 1853 16:14:52 -196.550087 0.010510 BFGS: 1854 16:14:52 -196.550087 0.010397 BFGS: 1855 16:14:52 -196.550087 0.010301 BFGS: 1856 16:14:52 -196.550087 0.010269 BFGS: 1857 16:14:52 -196.550087 0.010223 BFGS: 1858 16:14:52 -196.550087 0.010218 BFGS: 1859 16:14:52 -196.550087 0.010208 BFGS: 1860 16:14:52 -196.550087 0.010214 BFGS: 1861 16:14:52 -196.550087 0.010227 BFGS: 1862 16:14:52 -196.550087 0.010258 BFGS: 1863 16:14:52 -196.550088 0.010311 BFGS: 1864 16:14:52 -196.550088 0.010401 BFGS: 1865 16:14:52 -196.550089 0.010548 BFGS: 1866 16:14:52 -196.550092 0.010785 BFGS: 1867 16:14:52 -196.550100 0.011440 BFGS: 1868 16:14:53 -196.550119 0.012938 BFGS: 1869 16:14:53 -196.550169 0.015328 BFGS: 1870 16:14:53 -196.550297 0.018979 BFGS: 1871 16:14:53 -196.550485 0.021727 BFGS: 1872 16:14:53 -196.550737 0.023675 BFGS: 1873 16:14:53 -196.551042 0.024959 BFGS: 1874 16:14:53 -196.551389 0.025679 BFGS: 1875 16:14:53 -196.551767 0.025907 BFGS: 1876 16:14:53 -196.552167 0.025696 BFGS: 1877 16:14:53 -196.552579 0.025088 BFGS: 1878 16:14:53 -196.552996 0.024114 BFGS: 1879 16:14:53 -196.553407 0.022799 BFGS: 1880 16:14:53 -196.553805 0.021168 BFGS: 1881 16:14:53 -196.554182 0.019241 BFGS: 1882 16:14:53 -196.554530 0.017037 BFGS: 1883 16:14:53 -196.554842 0.014573 BFGS: 1884 16:14:53 -196.555111 0.011862 BFGS: 1885 16:14:53 -196.555331 0.008939 BFGS: 1886 16:14:53 -196.555524 0.005964 BFGS: 1887 16:14:53 -196.555624 0.005163 BFGS: 1888 16:14:53 -196.555646 0.015026 BFGS: 1889 16:14:53 -196.555576 0.059913 BFGS: 1890 16:14:53 -196.555653 0.001839 BFGS: 1891 16:14:53 -196.555655 0.002268 BFGS: 1892 16:14:54 -196.555656 0.002838 BFGS: 1893 16:14:54 -196.555656 0.002399 BFGS: 1894 16:14:54 -196.555657 0.001957 BFGS: 1895 16:14:54 -196.555657 0.001882 BFGS: 1896 16:14:54 -196.555657 0.002035 BFGS: 1897 16:14:54 -196.555657 0.002038 BFGS: 1898 16:14:54 -196.555657 0.001954 BFGS: 1899 16:14:54 -196.555657 0.001918 BFGS: 1900 16:14:54 -196.555657 0.001909 BFGS: 1901 16:14:54 -196.555657 0.001913 BFGS: 1902 16:14:54 -196.555657 0.001934 BFGS: 1903 16:14:54 -196.555657 0.001933 BFGS: 1904 16:14:54 -196.555657 0.001931 BFGS: 1905 16:14:54 -196.555657 0.001931 BFGS: 1906 16:14:54 -196.555657 0.001932 BFGS: 1907 16:14:54 -196.555657 0.001932 BFGS: 1908 16:14:54 -196.555657 0.001934 BFGS: 1909 16:14:54 -196.555657 0.001935 BFGS: 1910 16:14:54 -196.555657 0.001937 BFGS: 1911 16:14:54 -196.555657 0.001940 BFGS: 1912 16:14:54 -196.555657 0.001943 BFGS: 1913 16:14:54 -196.555657 0.001948 BFGS: 1914 16:14:54 -196.555657 0.001956 BFGS: 1915 16:14:55 -196.555657 0.001966 BFGS: 1916 16:14:55 -196.555657 0.002006 BFGS: 1917 16:14:55 -196.555657 0.002121 BFGS: 1918 16:14:55 -196.555658 0.002286 BFGS: 1919 16:14:55 -196.555661 0.002911 BFGS: 1920 16:14:55 -196.555670 0.004182 BFGS: 1921 16:14:55 -196.555694 0.005983 BFGS: 1922 16:14:55 -196.555717 0.007487 BFGS: 1923 16:14:55 -196.555782 0.007119 BFGS: 1924 16:14:55 -196.555847 0.004917 BFGS: 1925 16:14:55 -196.555887 0.001164 BFGS: 1926 16:14:55 -196.555895 0.000218 BFGS: 1927 16:14:55 -196.555897 0.000181 BFGS: 1928 16:14:55 -196.555897 0.000090 BFGS: 1929 16:14:55 -196.555897 0.000024 BFGS: 1930 16:14:55 -196.555897 0.000005 BFGS: 1931 16:14:55 -196.555897 0.000003 BFGS: 1932 16:14:55 -196.555897 0.000001 BFGS: 1933 16:14:55 -196.555897 0.000000 BFGS: 1934 16:14:55 -196.555897 0.000000 BFGS: 1935 16:14:55 -196.555897 0.000000 BFGS: 1936 16:14:55 -196.555897 0.000000 Minimization converged after 1936 steps. Maximum force component: 1.612932411481445e-09 eV/Angstrom Maximum stress component: 1.0957242610497671e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.63173816e-01 7.58448382e-02 6.27899566e-01] [2.36826184e-01 7.58448382e-02 8.72100434e-01] [2.63173816e-01 5.75844838e-01 6.27899566e-01] [7.36826184e-01 5.75844838e-01 8.72100434e-01] [2.36826184e-01 9.24155162e-01 3.72100434e-01] [7.63173816e-01 9.24155162e-01 1.27899566e-01] [7.36826184e-01 4.24155162e-01 3.72100434e-01] [2.63173816e-01 4.24155162e-01 1.27899566e-01] [8.84733828e-01 5.03537908e-01 6.20397073e-01] [1.15266172e-01 5.03537908e-01 8.79602927e-01] [3.84733828e-01 3.53790848e-03 6.20397073e-01] [6.15266172e-01 3.53790848e-03 8.79602927e-01] [1.15266172e-01 4.96462092e-01 3.79602927e-01] [8.84733828e-01 4.96462092e-01 1.20397073e-01] [6.15266172e-01 9.96462092e-01 3.79602927e-01] [3.84733828e-01 9.96462092e-01 1.20397073e-01] [9.82508290e-01 3.41901924e-01 6.00301358e-01] [1.74917102e-02 3.41901924e-01 8.99698642e-01] [4.82508290e-01 8.41901924e-01 6.00301358e-01] [5.17491710e-01 8.41901924e-01 8.99698642e-01] [1.74917102e-02 6.58098076e-01 3.99698642e-01] [9.82508290e-01 6.58098076e-01 1.00301358e-01] [5.17491710e-01 1.58098076e-01 3.99698642e-01] [4.82508290e-01 1.58098076e-01 1.00301358e-01] [0.00000000e+00 1.59566386e-16 2.63022278e-32] [4.26849779e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.01532603e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.13597355e-16 3.06322344e-01 2.50000000e-01] [5.00000000e-01 8.06322344e-01 2.50000000e-01] [4.57378104e-15 6.93677656e-01 7.50000000e-01] [5.00000000e-01 1.93677656e-01 7.50000000e-01] [5.50049687e-03 2.39360411e-01 9.26360890e-01] [9.94499503e-01 2.39360411e-01 5.73639110e-01] [5.05500497e-01 7.39360411e-01 9.26360890e-01] [4.94499503e-01 7.39360411e-01 5.73639110e-01] [9.94499503e-01 7.60639589e-01 7.36391096e-02] [5.50049687e-03 7.60639589e-01 4.26360890e-01] [4.94499503e-01 2.60639589e-01 7.36391096e-02] [5.05500497e-01 2.60639589e-01 4.26360890e-01] [5.03321642e-01 3.67958539e-01 6.30948098e-01] [4.96678358e-01 3.67958539e-01 8.69051902e-01] [3.32164160e-03 8.67958539e-01 6.30948098e-01] [9.96678358e-01 8.67958539e-01 8.69051902e-01] [4.96678358e-01 6.32041461e-01 3.69051902e-01] [5.03321642e-01 6.32041461e-01 1.30948098e-01] [9.96678358e-01 1.32041461e-01 3.69051902e-01] [3.32164160e-03 1.32041461e-01 1.30948098e-01] [7.28263434e-01 5.07616200e-01 6.18388576e-01] [2.71736566e-01 5.07616200e-01 8.81611424e-01] [2.28263434e-01 7.61620046e-03 6.18388576e-01] [7.71736566e-01 7.61620046e-03 8.81611424e-01] [2.71736566e-01 4.92383800e-01 3.81611424e-01] [7.28263434e-01 4.92383800e-01 1.18388576e-01] [7.71736566e-01 9.92383800e-01 3.81611424e-01] [2.28263434e-01 9.92383800e-01 1.18388576e-01] [7.51139569e-01 6.51891907e-01 6.21447388e-01] [2.48860431e-01 6.51891907e-01 8.78552612e-01] [2.51139569e-01 1.51891907e-01 6.21447388e-01] [7.48860431e-01 1.51891907e-01 8.78552612e-01] [2.48860431e-01 3.48108093e-01 3.78552612e-01] [7.51139569e-01 3.48108093e-01 1.21447388e-01] [7.48860431e-01 8.48108093e-01 3.78552612e-01] [2.51139569e-01 8.48108093e-01 1.21447388e-01] [9.55991381e-01 5.07575507e-01 6.40588098e-01] [4.40086194e-02 5.07575507e-01 8.59411902e-01] [4.55991381e-01 7.57550696e-03 6.40588098e-01] [5.44008619e-01 7.57550696e-03 8.59411902e-01] [4.40086194e-02 4.92424493e-01 3.59411902e-01] [9.55991381e-01 4.92424493e-01 1.40588098e-01] [5.44008619e-01 9.92424493e-01 3.59411902e-01] [4.55991381e-01 9.92424493e-01 1.40588098e-01]] cellpar = Cell([[14.565426169612072, 7.25392246537541e-18, 2.6484421690378617], [-8.200620515071232e-18, 8.39040055191413, 8.887341585338268e-18], [-9.586562983124258, 6.625997603654247e-18, 11.378442859151782]]) forces = [[ 4.96735860e-11 -1.64725633e-11 -1.38279645e-10] [-4.96735860e-11 -1.64725633e-11 1.38279645e-10] [ 4.96735860e-11 -1.64725633e-11 -1.38279645e-10] [-4.96735860e-11 -1.64725633e-11 1.38279645e-10] [-4.96735860e-11 1.64725633e-11 1.38279645e-10] [ 4.96735860e-11 1.64725633e-11 -1.38279645e-10] [-4.96735860e-11 1.64725633e-11 1.38279645e-10] [ 4.96735860e-11 1.64725633e-11 -1.38279645e-10] [-9.48790702e-10 -6.70442872e-10 -1.01655178e-09] [ 9.48790702e-10 -6.70442872e-10 1.01655178e-09] [-9.48790702e-10 -6.70442872e-10 -1.01655178e-09] [ 9.48790702e-10 -6.70442872e-10 1.01655178e-09] [ 9.48790702e-10 6.70442872e-10 1.01655178e-09] [-9.48790702e-10 6.70442872e-10 -1.01655178e-09] [ 9.48790702e-10 6.70442872e-10 1.01655178e-09] [-9.48790702e-10 6.70442872e-10 -1.01655178e-09] [ 1.53732644e-10 -7.23740394e-10 -3.79241657e-10] [-1.53732644e-10 -7.23740394e-10 3.79241657e-10] [ 1.53732644e-10 -7.23740394e-10 -3.79241657e-10] [-1.53732644e-10 -7.23740394e-10 3.79241657e-10] [-1.53732644e-10 7.23740394e-10 3.79241657e-10] [ 1.53732644e-10 7.23740394e-10 -3.79241657e-10] [-1.53732644e-10 7.23740394e-10 3.79241657e-10] [ 1.53732644e-10 7.23740394e-10 -3.79241657e-10] [-2.76893281e-27 3.22556336e-45 4.79628471e-27] [ 3.68814043e-27 -2.76777649e-45 -4.62914451e-27] [-1.97346890e-27 -2.13397276e-45 -1.68377775e-27] [-7.81891976e-27 -1.59172639e-45 1.22816096e-27] [-1.05440449e-28 7.26878687e-10 5.18490732e-29] [-2.26439885e-28 7.26878687e-10 1.95465213e-28] [ 4.68438757e-28 -7.26878687e-10 -4.82697492e-28] [ 5.26596104e-28 -7.26878687e-10 -8.03357812e-28] [ 8.88009499e-10 1.61293241e-09 -8.62311769e-10] [-8.88009499e-10 1.61293241e-09 8.62311769e-10] [ 8.88009499e-10 1.61293241e-09 -8.62311769e-10] [-8.88009499e-10 1.61293241e-09 8.62311769e-10] [-8.88009499e-10 -1.61293241e-09 8.62311769e-10] [ 8.88009499e-10 -1.61293241e-09 -8.62311769e-10] [-8.88009499e-10 -1.61293241e-09 8.62311769e-10] [ 8.88009499e-10 -1.61293241e-09 -8.62311769e-10] [-4.32590738e-11 4.06594908e-10 -2.07579333e-10] [ 4.32590738e-11 4.06594908e-10 2.07579333e-10] [-4.32590738e-11 4.06594908e-10 -2.07579333e-10] [ 4.32590738e-11 4.06594908e-10 2.07579333e-10] [ 4.32590738e-11 -4.06594908e-10 2.07579333e-10] [-4.32590738e-11 -4.06594908e-10 -2.07579333e-10] [ 4.32590738e-11 -4.06594908e-10 2.07579333e-10] [-4.32590738e-11 -4.06594908e-10 -2.07579333e-10] [ 4.37131701e-11 3.33031129e-10 1.43773003e-11] [-4.37131701e-11 3.33031129e-10 -1.43773003e-11] [ 4.37131701e-11 3.33031129e-10 1.43773003e-11] [-4.37131701e-11 3.33031129e-10 -1.43773003e-11] [-4.37131701e-11 -3.33031129e-10 -1.43773003e-11] [ 4.37131701e-11 -3.33031129e-10 1.43773003e-11] [-4.37131701e-11 -3.33031129e-10 -1.43773003e-11] [ 4.37131701e-11 -3.33031129e-10 1.43773003e-11] [ 1.51500652e-10 -4.11024176e-10 -1.09052819e-10] [-1.51500652e-10 -4.11024176e-10 1.09052819e-10] [ 1.51500652e-10 -4.11024176e-10 -1.09052819e-10] [-1.51500652e-10 -4.11024176e-10 1.09052819e-10] [-1.51500652e-10 4.11024176e-10 1.09052819e-10] [ 1.51500652e-10 4.11024176e-10 -1.09052819e-10] [-1.51500652e-10 4.11024176e-10 1.09052819e-10] [ 1.51500652e-10 4.11024176e-10 -1.09052819e-10] [ 8.01957649e-10 7.76175469e-10 1.39427892e-09] [-8.01957649e-10 7.76175469e-10 -1.39427892e-09] [ 8.01957649e-10 7.76175469e-10 1.39427892e-09] [-8.01957649e-10 7.76175469e-10 -1.39427892e-09] [-8.01957649e-10 -7.76175469e-10 -1.39427892e-09] [ 8.01957649e-10 -7.76175469e-10 1.39427892e-09] [-8.01957649e-10 -7.76175469e-10 -1.39427892e-09] [ 8.01957649e-10 -7.76175469e-10 1.39427892e-09]] stress = [-1.09572426e-11 -3.63153921e-12 -9.30453890e-12 -9.26714018e-31 -1.75442614e-12 -9.72204151e-30] energy per atom = -2.669580576016795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0