element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB4CD2_mP32_14_e_4e_e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.051', '1.4419799', '0.93592398', '123.6053', '0.29618034', '0.88609473', '0.086937759', '0.77467072', '0.58932952', '0.55362428', '0.6380802', '0.70144734', '0.57420715', '0.38177099', '0.47639998', '0.13240753', '0.25295819', '0.53859439', '0.86977426', '0.027512084', '0.8319069', '0.57427812', '0.79163604', '0.67941093', '0.61844507', '0.23175291', '0.50916341', '0.99870802'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'Na', 'O', 'O'] representative atom coordinates = [[0.70381966 0.88609473 0.20924258] [0.22532928 0.58932952 0.22104644] [0.3619198 0.70144734 0.06387305] [0.61822901 0.47639998 0.24936346] [0.74704181 0.53859439 0.38318393] [0.97248792 0.8319069 0.45323396] [0.20836396 0.67941093 0.17319097] [0.76824709 0.50916341 0.23304489]] spacegroup = 14 cell = [[6.4621, 0, 0], [0, 10.1674, 0], [2.7538940802715, 0, 5.9971249807425]] ========================================= Step Time Energy fmax BFGS: 0 10:56:36 -154.636453 5.4526 BFGS: 1 10:56:37 -142.029564 57.0745 BFGS: 2 10:56:37 -154.645248 21.8682 BFGS: 3 10:56:37 -155.090172 11.8688 BFGS: 4 10:56:37 -157.465638 7.9176 BFGS: 5 10:56:37 -158.503612 6.8158 BFGS: 6 10:56:38 -159.505104 6.3820 BFGS: 7 10:56:38 -160.093244 6.8822 BFGS: 8 10:56:38 -160.834995 6.9430 BFGS: 9 10:56:38 -161.561879 7.5276 BFGS: 10 10:56:38 -162.326870 7.9548 BFGS: 11 10:56:39 -163.067271 8.3846 BFGS: 12 10:56:39 -164.193716 8.0624 BFGS: 13 10:56:39 -165.717275 7.5263 BFGS: 14 10:56:39 -167.641439 6.7419 BFGS: 15 10:56:39 -169.869800 5.9633 BFGS: 16 10:56:39 -172.230504 5.4370 BFGS: 17 10:56:39 -174.780607 5.7813 BFGS: 18 10:56:39 -177.586766 6.9293 BFGS: 19 10:56:39 -180.711064 8.1997 BFGS: 20 10:56:39 -184.189131 9.4530 BFGS: 21 10:56:39 -187.945299 10.1938 BFGS: 22 10:56:39 -191.633646 9.1742 BFGS: 23 10:56:39 -194.946925 6.2114 BFGS: 24 10:56:39 -197.328286 6.7342 BFGS: 25 10:56:39 -199.706879 8.5631 BFGS: 26 10:56:39 -201.523985 11.5078 BFGS: 27 10:56:39 -204.923700 10.6469 BFGS: 28 10:56:39 -207.856228 10.0621 BFGS: 29 10:56:40 -211.914880 10.8570 BFGS: 30 10:56:40 -215.850250 11.2238 BFGS: 31 10:56:40 -219.264618 10.8133 BFGS: 32 10:56:40 -222.003800 10.4771 BFGS: 33 10:56:40 -224.560020 10.2688 BFGS: 34 10:56:40 -227.079771 9.9165 BFGS: 35 10:56:40 -229.484081 8.7729 BFGS: 36 10:56:40 -231.471899 8.0239 BFGS: 37 10:56:41 -233.058630 8.6469 BFGS: 38 10:56:41 -234.394341 8.8946 BFGS: 39 10:56:41 -235.674812 9.4130 BFGS: 40 10:56:41 -236.960030 9.8982 BFGS: 41 10:56:41 -238.263992 10.4364 BFGS: 42 10:56:41 -239.566796 11.0455 BFGS: 43 10:56:41 -240.862127 11.6304 BFGS: 44 10:56:41 -242.160181 12.1660 BFGS: 45 10:56:41 -243.416181 12.7778 BFGS: 46 10:56:42 -244.689183 13.1782 BFGS: 47 10:56:42 -245.911296 14.6557 BFGS: 48 10:56:42 -247.138171 16.8214 BFGS: 49 10:56:42 -248.337676 18.9205 BFGS: 50 10:56:42 -249.544771 21.1131 BFGS: 51 10:56:42 -250.746441 23.2784 BFGS: 52 10:56:43 -251.958126 25.5016 BFGS: 53 10:56:43 -253.168167 27.7901 BFGS: 54 10:56:43 -254.390064 30.1305 BFGS: 55 10:56:43 -255.612497 32.4937 BFGS: 56 10:56:43 -256.837039 34.8260 BFGS: 57 10:56:44 -258.062745 37.2053 BFGS: 58 10:56:44 -259.293148 39.4498 BFGS: 59 10:56:44 -260.531932 41.8207 BFGS: 60 10:56:44 -261.568819 47.1845 BFGS: 61 10:56:45 -262.939649 49.1450 BFGS: 62 10:56:45 -264.305990 50.2708 BFGS: 63 10:56:45 -266.283702 56.1536 BFGS: 64 10:56:46 -268.180581 57.0962 BFGS: 65 10:56:46 -271.081426 55.1709 BFGS: 66 10:56:46 -274.880396 50.5770 BFGS: 67 10:56:47 -279.508218 45.1960 BFGS: 68 10:56:47 -284.706236 37.8561 BFGS: 69 10:56:47 -290.910480 32.2161 BFGS: 70 10:56:47 -297.211181 26.1375 BFGS: 71 10:56:48 -303.356733 17.1463 BFGS: 72 10:56:48 -309.445244 16.8376 BFGS: 73 10:56:48 -315.238850 17.0800 BFGS: 74 10:56:48 -320.371504 14.5959 BFGS: 75 10:56:49 -323.635894 12.4635 BFGS: 76 10:56:49 -325.837188 11.7411 BFGS: 77 10:56:49 -327.603289 12.9195 BFGS: 78 10:56:50 -329.064402 13.7878 BFGS: 79 10:56:50 -330.264103 14.4274 BFGS: 80 10:56:50 -331.328572 14.9222 BFGS: 81 10:56:51 -332.252326 15.4019 BFGS: 82 10:56:51 -333.126075 15.7002 BFGS: 83 10:56:51 -333.914454 16.1093 BFGS: 84 10:56:51 -334.664358 16.3409 BFGS: 85 10:56:52 -335.367340 16.6302 BFGS: 86 10:56:52 -336.041121 16.8391 BFGS: 87 10:56:52 -336.693481 17.0424 BFGS: 88 10:56:53 -337.323639 17.2382 BFGS: 89 10:56:53 -337.947627 17.3719 BFGS: 90 10:56:53 -338.552898 17.5489 BFGS: 91 10:56:54 -339.158567 17.6531 BFGS: 92 10:56:54 -339.749796 17.7912 BFGS: 93 10:56:54 -340.330651 17.8833 BFGS: 94 10:56:55 -340.898408 17.9834 BFGS: 95 10:56:55 -341.456858 18.0611 BFGS: 96 10:56:55 -342.006376 18.1377 BFGS: 97 10:56:56 -342.547961 18.2023 BFGS: 98 10:56:56 -343.082797 18.2597 BFGS: 99 10:56:56 -343.610443 18.3135 BFGS: 100 10:56:57 -344.132052 18.3639 BFGS: 101 10:56:57 -344.646966 18.4091 BFGS: 102 10:56:57 -345.156350 18.4514 BFGS: 103 10:56:58 -345.658998 18.4926 BFGS: 104 10:56:58 -346.156087 18.5284 BFGS: 105 10:56:58 -346.646597 18.5561 BFGS: 106 10:56:59 -347.132517 18.5856 BFGS: 107 10:56:59 -347.611207 18.6049 BFGS: 108 10:56:59 -348.085604 18.6300 BFGS: 109 10:57:00 -348.552257 18.6408 BFGS: 110 10:57:00 -349.015885 18.6589 BFGS: 111 10:57:00 -349.471085 18.6616 BFGS: 112 10:57:00 -349.923982 18.6729 BFGS: 113 10:57:01 -350.368554 18.6639 BFGS: 114 10:57:01 -350.810825 18.6679 BFGS: 115 10:57:01 -351.245146 18.6560 BFGS: 116 10:57:02 -351.677528 18.6525 BFGS: 117 10:57:02 -352.102765 18.6388 BFGS: 118 10:57:02 -352.525116 18.6265 BFGS: 119 10:57:03 -352.941743 18.5978 BFGS: 120 10:57:03 -353.355011 18.5763 BFGS: 121 10:57:03 -353.763019 18.5439 BFGS: 122 10:57:04 -354.167238 18.5144 BFGS: 123 10:57:04 -354.567246 18.4750 BFGS: 124 10:57:04 -354.964157 18.4402 BFGS: 125 10:57:04 -355.356298 18.3946 BFGS: 126 10:57:05 -355.745813 18.3557 BFGS: 127 10:57:05 -356.131049 18.3063 BFGS: 128 10:57:05 -356.513489 18.2639 BFGS: 129 10:57:05 -356.892113 18.2095 BFGS: 130 10:57:05 -357.268496 18.1633 BFGS: 131 10:57:06 -357.640926 18.1048 BFGS: 132 10:57:06 -358.011440 18.0567 BFGS: 133 10:57:06 -358.378334 17.9989 BFGS: 134 10:57:07 -358.743672 17.9483 BFGS: 135 10:57:07 -359.105361 17.8921 BFGS: 136 10:57:07 -359.465618 17.8419 BFGS: 137 10:57:07 -359.822853 17.7891 BFGS: 138 10:57:08 -360.178473 17.7427 BFGS: 139 10:57:08 -360.531841 17.6943 BFGS: 140 10:57:08 -360.884213 17.6487 BFGS: 141 10:57:09 -361.234051 17.6049 BFGS: 142 10:57:09 -361.583309 17.5626 BFGS: 143 10:57:09 -361.930581 17.5284 BFGS: 144 10:57:10 -362.277686 17.4948 BFGS: 145 10:57:10 -362.623106 17.4677 BFGS: 146 10:57:10 -362.968444 17.4422 BFGS: 147 10:57:10 -363.312718 17.4198 BFGS: 148 10:57:11 -363.657242 17.4013 BFGS: 149 10:57:11 -364.000779 17.3854 BFGS: 150 10:57:11 -364.344992 17.3769 BFGS: 151 10:57:12 -364.689163 17.3676 BFGS: 152 10:57:12 -365.033987 17.3670 BFGS: 153 10:57:12 -365.378932 17.3738 BFGS: 154 10:57:13 -365.724218 17.3807 BFGS: 155 10:57:13 -366.070916 17.3959 BFGS: 156 10:57:13 -366.418658 17.4154 BFGS: 157 10:57:14 -366.768319 17.4451 BFGS: 158 10:57:14 -367.120364 17.4744 BFGS: 159 10:57:14 -367.476244 17.5115 BFGS: 160 10:57:15 -367.836604 17.5502 BFGS: 161 10:57:15 -368.204447 17.6025 BFGS: 162 10:57:16 -368.576947 17.6415 BFGS: 163 10:57:16 -368.963075 17.7277 BFGS: 164 10:57:16 -369.347559 17.9751 BFGS: 165 10:57:17 -369.757598 18.0281 BFGS: 166 10:57:17 -370.179556 18.0560 BFGS: 167 10:57:17 -370.626607 18.1865 BFGS: 168 10:57:18 -371.095409 18.1092 BFGS: 169 10:57:18 -371.614770 19.7705 BFGS: 170 10:57:18 -372.155019 19.9908 BFGS: 171 10:57:19 -372.809353 19.9713 BFGS: 172 10:57:19 -373.590630 20.0242 BFGS: 173 10:57:19 -374.650924 19.9944 BFGS: 174 10:57:20 -376.150068 19.8781 BFGS: 175 10:57:20 -378.125813 19.5586 BFGS: 176 10:57:20 -380.888244 19.1380 BFGS: 177 10:57:21 -384.837369 18.7128 BFGS: 178 10:57:21 -390.680985 18.2258 BFGS: 179 10:57:21 -391.825012 27.6097 BFGS: 180 10:57:21 -393.242503 17.5734 BFGS: 181 10:57:22 -394.014720 17.4155 BFGS: 182 10:57:22 -394.730032 17.3314 BFGS: 183 10:57:23 -395.420716 17.2626 BFGS: 184 10:57:23 -396.103241 17.2183 BFGS: 185 10:57:23 -396.782948 17.1918 BFGS: 186 10:57:24 -397.462167 17.1843 BFGS: 187 10:57:24 -398.141136 17.2041 BFGS: 188 10:57:24 -398.818956 17.2441 BFGS: 189 10:57:24 -399.495792 17.3069 BFGS: 190 10:57:24 -400.171125 17.3918 BFGS: 191 10:57:25 -400.845629 17.5045 BFGS: 192 10:57:25 -401.518777 17.6328 BFGS: 193 10:57:25 -402.191222 17.7874 BFGS: 194 10:57:25 -402.863638 17.9553 BFGS: 195 10:57:26 -403.535682 18.1452 BFGS: 196 10:57:26 -404.211397 18.3521 BFGS: 197 10:57:27 -404.888494 18.5804 BFGS: 198 10:57:27 -405.567773 18.8273 BFGS: 199 10:57:27 -406.248201 19.0876 BFGS: 200 10:57:28 -406.931159 19.3660 BFGS: 201 10:57:28 -407.615412 19.6608 BFGS: 202 10:57:28 -408.302038 19.9677 BFGS: 203 10:57:29 -408.989613 20.2930 BFGS: 204 10:57:29 -409.680040 20.6295 BFGS: 205 10:57:29 -410.372230 20.9809 BFGS: 206 10:57:30 -411.066943 21.3428 BFGS: 207 10:57:30 -411.763008 21.7119 BFGS: 208 10:57:30 -412.491542 22.0839 BFGS: 209 10:57:30 -413.135089 22.5249 BFGS: 210 10:57:30 -413.871317 22.9074 BFGS: 211 10:57:30 -414.640656 23.2506 BFGS: 212 10:57:31 -415.426923 23.5915 BFGS: 213 10:57:31 -416.234847 23.9054 BFGS: 214 10:57:31 -417.066605 24.2013 BFGS: 215 10:57:31 -417.924351 24.4691 BFGS: 216 10:57:31 -418.810663 24.7110 BFGS: 217 10:57:31 -419.726350 24.9197 BFGS: 218 10:57:31 -420.674076 25.0972 BFGS: 219 10:57:31 -421.656387 25.2421 BFGS: 220 10:57:31 -422.675886 25.3419 BFGS: 221 10:57:31 -423.733329 25.4057 BFGS: 222 10:57:31 -424.832120 25.4295 BFGS: 223 10:57:32 -425.973964 25.4126 BFGS: 224 10:57:32 -427.160269 25.3525 BFGS: 225 10:57:32 -428.392630 25.2490 BFGS: 226 10:57:32 -429.673013 25.1043 BFGS: 227 10:57:32 -431.002329 24.9178 BFGS: 228 10:57:32 -432.381437 24.6895 BFGS: 229 10:57:32 -433.810339 24.4232 BFGS: 230 10:57:32 -435.288639 24.1195 BFGS: 231 10:57:32 -436.816778 23.7799 BFGS: 232 10:57:32 -438.394481 23.4067 BFGS: 233 10:57:32 -440.021743 23.0079 BFGS: 234 10:57:32 -441.697950 22.5659 BFGS: 235 10:57:33 -443.420784 22.0979 BFGS: 236 10:57:33 -445.190996 21.5963 BFGS: 237 10:57:33 -447.005385 21.0720 BFGS: 238 10:57:33 -448.863931 20.5231 BFGS: 239 10:57:33 -450.762200 19.9474 BFGS: 240 10:57:34 -452.700558 19.3495 BFGS: 241 10:57:34 -454.673734 18.7226 BFGS: 242 10:57:34 -456.684291 18.0691 BFGS: 243 10:57:35 -458.729355 17.3909 BFGS: 244 10:57:35 -460.808022 16.6925 BFGS: 245 10:57:35 -462.917902 15.9715 BFGS: 246 10:57:36 -465.058904 15.2319 BFGS: 247 10:57:36 -467.230326 14.9845 BFGS: 248 10:57:36 -469.433023 14.8139 BFGS: 249 10:57:36 -471.680739 14.7658 BFGS: 250 10:57:37 -473.947078 14.6760 BFGS: 251 10:57:37 -476.217312 14.5358 BFGS: 252 10:57:38 -478.462596 14.3542 BFGS: 253 10:57:38 -480.653345 14.1198 BFGS: 254 10:57:38 -482.758196 13.8260 BFGS: 255 10:57:38 -484.752835 13.4858 BFGS: 256 10:57:39 -486.622479 13.2621 BFGS: 257 10:57:39 -488.365893 13.1001 BFGS: 258 10:57:39 -489.990391 12.9364 BFGS: 259 10:57:39 -491.513569 12.7658 BFGS: 260 10:57:40 -492.946158 12.5868 BFGS: 261 10:57:40 -494.306201 12.3966 BFGS: 262 10:57:40 -495.601391 12.1956 BFGS: 263 10:57:41 -496.855587 11.9796 BFGS: 264 10:57:41 -498.066980 11.7530 BFGS: 265 10:57:41 -499.268382 11.5010 BFGS: 266 10:57:41 -500.428814 11.2557 BFGS: 267 10:57:41 -501.599325 10.9749 BFGS: 268 10:57:41 -502.713795 10.7161 BFGS: 269 10:57:41 -503.830478 10.4194 BFGS: 270 10:57:42 -504.868815 10.1402 BFGS: 271 10:57:42 -505.835342 9.8373 BFGS: 272 10:57:42 -506.699481 9.5497 BFGS: 273 10:57:42 -507.441201 9.2684 BFGS: 274 10:57:42 -508.114865 9.0211 BFGS: 275 10:57:42 -508.740179 8.7898 BFGS: 276 10:57:42 -509.347217 9.0953 BFGS: 277 10:57:42 -509.941534 9.4586 BFGS: 278 10:57:42 -510.537346 9.8209 BFGS: 279 10:57:42 -511.134303 10.1276 BFGS: 280 10:57:42 -511.740074 10.4489 BFGS: 281 10:57:43 -512.352028 10.7161 BFGS: 282 10:57:43 -512.975097 11.0064 BFGS: 283 10:57:43 -513.606374 11.2657 BFGS: 284 10:57:43 -514.247742 11.5431 BFGS: 285 10:57:43 -514.899375 11.8070 BFGS: 286 10:57:43 -515.550530 12.0807 BFGS: 287 10:57:43 -516.197966 12.3540 BFGS: 288 10:57:43 -516.822539 12.6162 BFGS: 289 10:57:43 -517.437108 12.8820 BFGS: 290 10:57:43 -518.035048 13.1066 BFGS: 291 10:57:44 -518.622213 13.3415 BFGS: 292 10:57:44 -519.202365 13.4835 BFGS: 293 10:57:44 -519.763526 13.6181 BFGS: 294 10:57:44 -520.303333 13.6191 BFGS: 295 10:57:44 -520.831958 13.5762 BFGS: 296 10:57:44 -521.350001 13.4291 BFGS: 297 10:57:44 -521.863068 13.2010 BFGS: 298 10:57:45 -522.370049 12.9110 BFGS: 299 10:57:45 -522.872514 12.5421 BFGS: 300 10:57:45 -523.369104 12.1479 BFGS: 301 10:57:46 -523.860810 11.6860 BFGS: 302 10:57:46 -524.345018 11.2308 BFGS: 303 10:57:46 -524.824652 10.7207 BFGS: 304 10:57:46 -525.296390 10.2419 BFGS: 305 10:57:47 -525.764763 9.7197 BFGS: 306 10:57:47 -526.225950 9.2444 BFGS: 307 10:57:47 -526.684970 8.7353 BFGS: 308 10:57:47 -527.139696 8.2748 BFGS: 309 10:57:47 -527.593848 7.7908 BFGS: 310 10:57:47 -528.046036 7.3480 BFGS: 311 10:57:48 -528.499366 6.8893 BFGS: 312 10:57:48 -528.953215 6.9423 BFGS: 313 10:57:48 -529.407919 7.3327 BFGS: 314 10:57:48 -529.864205 7.7384 BFGS: 315 10:57:49 -530.323405 8.1545 BFGS: 316 10:57:49 -530.784677 8.5824 BFGS: 317 10:57:49 -531.248017 9.0176 BFGS: 318 10:57:50 -531.713099 9.4618 BFGS: 319 10:57:50 -532.179887 9.9061 BFGS: 320 10:57:50 -532.647790 10.3508 BFGS: 321 10:57:51 -533.116465 10.7942 BFGS: 322 10:57:51 -533.585506 11.2342 BFGS: 323 10:57:51 -534.053341 11.6564 BFGS: 324 10:57:52 -534.520740 12.0685 BFGS: 325 10:57:52 -534.987314 12.4575 BFGS: 326 10:57:52 -535.452423 12.8217 BFGS: 327 10:57:53 -535.914925 13.1504 BFGS: 328 10:57:53 -536.374222 13.4406 BFGS: 329 10:57:53 -536.829348 13.6813 BFGS: 330 10:57:54 -537.278882 13.8661 BFGS: 331 10:57:54 -537.722418 13.9834 BFGS: 332 10:57:54 -538.158271 14.0295 BFGS: 333 10:57:55 -538.586705 13.9956 BFGS: 334 10:57:55 -539.006748 13.8721 BFGS: 335 10:57:55 -539.417506 13.6576 BFGS: 336 10:57:56 -539.819507 13.3509 BFGS: 337 10:57:56 -540.213147 12.9542 BFGS: 338 10:57:56 -540.600426 12.4712 BFGS: 339 10:57:57 -540.984059 11.9060 BFGS: 340 10:57:57 -541.367199 11.2674 BFGS: 341 10:57:57 -541.755534 10.5541 BFGS: 342 10:57:57 -542.112956 9.9252 BFGS: 343 10:57:57 -542.444885 10.4537 BFGS: 344 10:57:58 -542.766983 10.8639 BFGS: 345 10:57:58 -543.089463 11.1428 BFGS: 346 10:57:58 -543.419582 11.3106 BFGS: 347 10:57:58 -543.761352 11.3421 BFGS: 348 10:57:58 -544.118046 11.2629 BFGS: 349 10:57:58 -544.492202 11.0496 BFGS: 350 10:57:58 -544.888770 10.7337 BFGS: 351 10:57:58 -545.309698 10.2675 BFGS: 352 10:57:59 -545.691349 9.8076 BFGS: 353 10:57:59 -546.033927 9.3014 BFGS: 354 10:57:59 -546.347506 8.8450 BFGS: 355 10:57:59 -546.639239 8.3185 BFGS: 356 10:58:00 -546.906869 7.8576 BFGS: 357 10:58:00 -547.154076 7.3028 BFGS: 358 10:58:00 -547.375570 6.8529 BFGS: 359 10:58:00 -547.574973 6.2893 BFGS: 360 10:58:00 -547.745777 5.8615 BFGS: 361 10:58:01 -547.892254 5.3437 BFGS: 362 10:58:01 -548.009776 4.9487 BFGS: 363 10:58:01 -548.103239 4.5474 BFGS: 364 10:58:01 -548.173591 4.2526 BFGS: 365 10:58:01 -548.230156 4.0328 BFGS: 366 10:58:02 -548.283510 3.9444 BFGS: 367 10:58:02 -548.348293 3.9796 BFGS: 368 10:58:02 -548.420749 4.3025 BFGS: 369 10:58:02 -548.477633 4.4608 BFGS: 370 10:58:03 -548.514280 4.7624 BFGS: 371 10:58:03 -548.544920 4.5789 BFGS: 372 10:58:03 -548.576629 4.3460 BFGS: 373 10:58:03 -548.602155 4.1350 BFGS: 374 10:58:04 -548.619775 4.0452 BFGS: 375 10:58:04 -548.638182 4.0204 BFGS: 376 10:58:04 -548.662160 3.9923 BFGS: 377 10:58:04 -548.680714 3.9413 BFGS: 378 10:58:04 -548.693348 3.7745 BFGS: 379 10:58:05 -548.704077 3.6125 BFGS: 380 10:58:05 -548.718156 3.3651 BFGS: 381 10:58:06 -548.738102 3.1011 BFGS: 382 10:58:06 -548.762044 3.1862 BFGS: 383 10:58:06 -548.784707 3.2709 BFGS: 384 10:58:06 -548.807599 3.3483 BFGS: 385 10:58:06 -548.832202 3.4360 BFGS: 386 10:58:07 -548.858025 3.5534 BFGS: 387 10:58:07 -548.884038 3.7174 BFGS: 388 10:58:07 -548.905435 3.8848 BFGS: 389 10:58:07 -548.927296 4.0285 BFGS: 390 10:58:08 -548.955709 4.1673 BFGS: 391 10:58:08 -548.984677 4.2644 BFGS: 392 10:58:08 -549.014577 4.3367 BFGS: 393 10:58:08 -549.045424 4.3958 BFGS: 394 10:58:08 -549.077058 4.4485 BFGS: 395 10:58:08 -549.109168 4.4985 BFGS: 396 10:58:09 -549.145741 4.5298 BFGS: 397 10:58:09 -549.189698 4.5425 BFGS: 398 10:58:09 -549.241620 4.5336 BFGS: 399 10:58:09 -549.301239 4.5106 BFGS: 400 10:58:09 -549.368673 4.4707 BFGS: 401 10:58:10 -549.443900 4.4192 BFGS: 402 10:58:10 -549.526094 4.3577 BFGS: 403 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5.4021 BFGS: 1074 11:00:12 -710.356655 5.1693 BFGS: 1075 11:00:12 -710.402866 4.9326 BFGS: 1076 11:00:12 -710.447153 4.6915 BFGS: 1077 11:00:13 -710.489338 4.4479 BFGS: 1078 11:00:13 -710.529427 4.2036 BFGS: 1079 11:00:13 -710.567220 3.9590 BFGS: 1080 11:00:13 -710.602710 3.7656 BFGS: 1081 11:00:13 -710.635833 3.7040 BFGS: 1082 11:00:13 -710.666475 3.6377 BFGS: 1083 11:00:13 -710.694620 3.5725 BFGS: 1084 11:00:14 -710.720195 3.5020 BFGS: 1085 11:00:14 -710.743228 3.4374 BFGS: 1086 11:00:14 -710.763774 3.3598 BFGS: 1087 11:00:14 -710.781963 3.3482 BFGS: 1088 11:00:14 -710.798159 3.3614 BFGS: 1089 11:00:14 -710.812866 3.3683 BFGS: 1090 11:00:14 -710.827298 3.3896 BFGS: 1091 11:00:14 -710.843087 3.3804 BFGS: 1092 11:00:14 -710.864086 3.3759 BFGS: 1093 11:00:14 -710.893359 3.2671 BFGS: 1094 11:00:15 -710.945713 3.2652 BFGS: 1095 11:00:15 -711.046653 5.0054 BFGS: 1096 11:00:15 -711.126149 6.5738 BFGS: 1097 11:00:15 -711.174574 7.1176 BFGS: 1098 11:00:15 -711.212034 7.4728 BFGS: 1099 11:00:15 -711.245841 7.6479 BFGS: 1100 11:00:15 -711.275343 7.7823 BFGS: 1101 11:00:15 -711.301673 7.8199 BFGS: 1102 11:00:15 -711.324057 7.8084 BFGS: 1103 11:00:16 -711.342882 7.7085 BFGS: 1104 11:00:16 -711.357789 7.5486 BFGS: 1105 11:00:16 -711.368707 7.2404 BFGS: 1106 11:00:16 -711.373426 7.0514 BFGS: 1107 11:00:16 -711.377810 6.7422 BFGS: 1108 11:00:16 -711.379503 6.5942 BFGS: 1109 11:00:16 -711.381077 6.4503 BFGS: 1110 11:00:16 -711.381839 6.4511 BFGS: 1111 11:00:16 -711.382903 6.5153 BFGS: 1112 11:00:16 -711.383987 6.6690 BFGS: 1113 11:00:17 -711.384919 6.8443 BFGS: 1114 11:00:17 -711.385337 6.9470 BFGS: 1115 11:00:17 -711.385543 6.9712 BFGS: 1116 11:00:17 -711.385670 6.9809 BFGS: 1117 11:00:17 -711.385763 6.9764 BFGS: 1118 11:00:17 -711.385844 6.9665 BFGS: 1119 11:00:17 -711.385893 6.9593 BFGS: 1120 11:00:17 -711.385922 6.9535 BFGS: 1121 11:00:17 -711.385939 6.9555 BFGS: 1122 11:00:17 -711.385953 6.9570 BFGS: 1123 11:00:17 -711.385963 6.9649 BFGS: 1124 11:00:17 -711.385969 6.9746 BFGS: 1125 11:00:17 -711.385973 6.9765 BFGS: 1126 11:00:17 -711.385977 6.9778 BFGS: 1127 11:00:17 -711.385978 6.9801 BFGS: 1128 11:00:18 -711.385980 6.9819 BFGS: 1129 11:00:18 -711.385980 6.9825 BFGS: 1130 11:00:18 -711.385980 6.9821 BFGS: 1131 11:00:18 -711.385980 6.9822 BFGS: 1132 11:00:18 -711.385980 6.9821 BFGS: 1133 11:00:18 -711.385980 6.9821 BFGS: 1134 11:00:18 -711.385980 6.9822 BFGS: 1135 11:00:18 -711.385980 6.9823 BFGS: 1136 11:00:18 -711.385980 6.9823 BFGS: 1137 11:00:18 -711.385980 6.9824 BFGS: 1138 11:00:18 -711.385980 6.9825 BFGS: 1139 11:00:19 -711.385980 6.9825 BFGS: 1140 11:00:19 -711.385981 6.9825 BFGS: 1141 11:00:19 -711.385982 6.9825 BFGS: 1142 11:00:19 -711.385983 6.9826 BFGS: 1143 11:00:19 -711.385987 6.9830 BFGS: 1144 11:00:19 -711.385996 6.9840 BFGS: 1145 11:00:19 -711.386018 6.9863 BFGS: 1146 11:00:19 -711.386074 6.9912 BFGS: 1147 11:00:19 -711.386215 7.0009 BFGS: 1148 11:00:20 -711.386571 7.0188 BFGS: 1149 11:00:20 -711.387480 7.0506 BFGS: 1150 11:00:20 -711.389807 7.1038 BFGS: 1151 11:00:20 -711.395765 7.1873 BFGS: 1152 11:00:20 -711.410958 7.3032 BFGS: 1153 11:00:20 -711.441613 7.3923 BFGS: 1154 11:00:20 -711.480844 7.3919 BFGS: 1155 11:00:21 -711.528424 7.3171 BFGS: 1156 11:00:21 -711.582930 7.1809 BFGS: 1157 11:00:21 -711.643205 6.9904 BFGS: 1158 11:00:21 -711.707972 6.7516 BFGS: 1159 11:00:21 -711.776023 6.4699 BFGS: 1160 11:00:21 -711.846179 6.1492 BFGS: 1161 11:00:21 -711.917080 5.7951 BFGS: 1162 11:00:21 -711.987699 5.4110 BFGS: 1163 11:00:21 -712.056994 4.9920 BFGS: 1164 11:00:21 -712.123307 4.5690 BFGS: 1165 11:00:21 -712.186519 4.1098 BFGS: 1166 11:00:21 -712.245124 3.6328 BFGS: 1167 11:00:22 -712.298370 3.1392 BFGS: 1168 11:00:22 -712.345353 2.6331 BFGS: 1169 11:00:22 -712.385386 2.1138 BFGS: 1170 11:00:22 -712.417763 1.5856 BFGS: 1171 11:00:22 -712.441847 1.0496 BFGS: 1172 11:00:22 -712.456919 0.5098 BFGS: 1173 11:00:22 -712.462158 0.0418 BFGS: 1174 11:00:22 -712.462194 0.0270 BFGS: 1175 11:00:22 -712.462220 0.0089 BFGS: 1176 11:00:22 -712.462224 0.0079 BFGS: 1177 11:00:22 -712.462225 0.0012 BFGS: 1178 11:00:22 -712.462225 0.0010 BFGS: 1179 11:00:22 -712.462225 0.0003 BFGS: 1180 11:00:22 -712.462225 0.0001 BFGS: 1181 11:00:22 -712.462225 0.0000 BFGS: 1182 11:00:23 -712.462225 0.0000 BFGS: 1183 11:00:23 -712.462225 0.0000 BFGS: 1184 11:00:23 -712.462225 0.0000 BFGS: 1185 11:00:23 -712.462225 0.0000 BFGS: 1186 11:00:23 -712.462225 0.0000 BFGS: 1187 11:00:23 -712.462225 0.0000 BFGS: 1188 11:00:23 -712.462225 0.0000 BFGS: 1189 11:00:23 -712.462225 0.0000 BFGS: 1190 11:00:23 -712.462225 0.0000 BFGS: 1191 11:00:23 -712.462225 0.0000 Minimization converged after 1191 steps. Maximum force component: 6.787319924492346e-09 eV/Angstrom Maximum stress component: 2.0820926014460736e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.83029489 0.08594178 0.10686727] [0.16970511 0.58594178 0.39313273] [0.16970511 0.91405822 0.89313273] [0.83029489 0.41405822 0.60686727] [0.0505154 0.43378259 0.36275959] [0.9494846 0.93378259 0.13724041] [0.9494846 0.56621741 0.63724041] [0.0505154 0.06621741 0.86275959] [0.66521625 0.56303647 0.38662794] [0.33478375 0.06303647 0.11337206] [0.33478375 0.43696353 0.61337206] [0.66521625 0.93696353 0.88662794] [0.68585967 0.36350702 0.37202689] [0.31414033 0.86350702 0.12797311] [0.31414033 0.63649298 0.62797311] [0.68585967 0.13649298 0.87202689] [0.56988732 0.50555638 0.44980292] [0.43011268 0.00555638 0.05019708] [0.43011268 0.49444362 0.55019708] [0.56988732 0.99444362 0.94980292] [0.71740034 0.84021981 0.48591875] [0.28259966 0.34021981 0.01408125] [0.28259966 0.15978019 0.51408125] [0.71740034 0.65978019 0.98591875] [0.7484624 0.46700519 0.29150809] [0.2515376 0.96700519 0.20849191] [0.2515376 0.53299481 0.70849191] [0.7484624 0.03299481 0.79150809] [0.36691799 0.40996136 0.42716221] [0.63308201 0.90996136 0.07283779] [0.63308201 0.59003864 0.57283779] [0.36691799 0.09003864 0.92716221]] cellpar = Cell([[2.732673035283739, 2.1476267036620574e-18, -0.008995063664365689], [1.3288973742123274e-17, 8.415438164273926, -2.0249200570553074e-16], [0.44414964593089473, -1.2089840215611053e-16, 4.968887170646521]]) forces = [[-4.41004444e-09 3.77336804e-09 -4.56605947e-09] [ 4.41004444e-09 3.77336804e-09 4.56605947e-09] [ 4.41004444e-09 -3.77336804e-09 4.56605947e-09] [-4.41004444e-09 -3.77336804e-09 -4.56605947e-09] [ 3.34960690e-09 1.02917389e-09 -1.88121875e-09] [-3.34960690e-09 1.02917389e-09 1.88121875e-09] [-3.34960690e-09 -1.02917389e-09 1.88121875e-09] [ 3.34960690e-09 -1.02917389e-09 -1.88121875e-09] [-1.43277795e-09 2.23720045e-10 1.17099221e-09] [ 1.43277795e-09 2.23720045e-10 -1.17099221e-09] [ 1.43277795e-09 -2.23720045e-10 -1.17099221e-09] [-1.43277795e-09 -2.23720045e-10 1.17099221e-09] [-2.21473696e-09 1.41590872e-09 1.68581868e-09] [ 2.21473696e-09 1.41590872e-09 -1.68581868e-09] [ 2.21473696e-09 -1.41590872e-09 -1.68581868e-09] [-2.21473696e-09 -1.41590872e-09 1.68581868e-09] [ 6.25910108e-09 4.95430577e-09 -3.05080341e-09] [-6.25910108e-09 4.95430577e-09 3.05080341e-09] [-6.25910108e-09 -4.95430577e-09 3.05080341e-09] [ 6.25910108e-09 -4.95430577e-09 -3.05080341e-09] [-8.62983866e-10 2.76700553e-11 -9.12087386e-10] [ 8.62983866e-10 2.76700553e-11 9.12087386e-10] [ 8.62983866e-10 -2.76700553e-11 9.12087386e-10] [-8.62983866e-10 -2.76700553e-11 -9.12087386e-10] [-5.30666985e-09 -4.20001607e-09 2.24014955e-09] [ 5.30666985e-09 -4.20001607e-09 -2.24014955e-09] [ 5.30666985e-09 4.20001607e-09 -2.24014955e-09] [-5.30666985e-09 4.20001607e-09 2.24014955e-09] [ 6.78731992e-09 -8.48163816e-11 3.82632312e-09] [-6.78731992e-09 -8.48163816e-11 -3.82632312e-09] [-6.78731992e-09 8.48163816e-11 -3.82632312e-09] [ 6.78731992e-09 8.48163816e-11 3.82632312e-09]] stress = [-2.10238566e-11 -2.08209260e-10 -1.00232658e-11 2.38230986e-28 -6.17937356e-11 -3.03025571e-27] energy per atom = -22.264444543254793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0