element(s): ['Cl', 'O'] AFLOW prototype label: AB2_oP24_61_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6911', '1.9208237', '1.2473863', '0.17104973', '0.60893478', '0.49084799', '0.093089431', '0.70628311', '0.35935761', '0.20684345', '0.48461288', '0.40496888'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O', 'O'] representative atom coordinates = [[0.17104973 0.60893478 0.49084799] [0.09308943 0.70628311 0.35935761] [0.20684345 0.48461288 0.40496888]] spacegroup = 61 cell = [[5.6911, 0, 0], [0, 10.9316, 0], [0, 0, 7.099]] ========================================= Step Time Energy fmax BFGS: 0 14:14:55 -20.808026 90.7812 BFGS: 1 14:14:56 -81.237401 33.7376 BFGS: 2 14:14:56 -81.219686 49.1998 BFGS: 3 14:14:56 -96.640016 24.8061 BFGS: 4 14:14:56 -102.865320 16.5619 BFGS: 5 14:14:56 -107.422289 12.1942 BFGS: 6 14:14:57 -111.734993 9.6557 BFGS: 7 14:14:57 -115.994830 8.4018 BFGS: 8 14:14:57 -120.305137 8.6255 BFGS: 9 14:14:57 -125.001445 9.5544 BFGS: 10 14:14:57 -130.224970 10.3145 BFGS: 11 14:14:57 -134.992375 9.8788 BFGS: 12 14:14:57 -137.318548 8.4504 BFGS: 13 14:14:57 -138.162102 8.0901 BFGS: 14 14:14:58 -139.239195 7.6783 BFGS: 15 14:14:58 -140.308117 7.2913 BFGS: 16 14:14:58 -141.373237 7.1845 BFGS: 17 14:14:58 -142.425335 7.2452 BFGS: 18 14:14:58 -143.444431 7.3008 BFGS: 19 14:14:59 -144.402663 7.3534 BFGS: 20 14:14:59 -145.274028 7.3921 BFGS: 21 14:14:59 -146.048503 7.4201 BFGS: 22 14:14:59 -146.746163 7.4378 BFGS: 23 14:15:00 -147.400614 7.4475 BFGS: 24 14:15:00 -148.041260 7.4519 BFGS: 25 14:15:00 -148.684056 7.4534 BFGS: 26 14:15:01 -149.335530 7.4595 BFGS: 27 14:15:01 -149.995733 7.4605 BFGS: 28 14:15:01 -150.656108 7.4625 BFGS: 29 14:15:02 -151.317696 7.4654 BFGS: 30 14:15:02 -151.981522 7.4728 BFGS: 31 14:15:03 -152.649649 7.4784 BFGS: 32 14:15:03 -153.324298 7.4861 BFGS: 33 14:15:03 -154.009895 7.6829 BFGS: 34 14:15:03 -154.712337 8.0266 BFGS: 35 14:15:04 -155.439376 8.3858 BFGS: 36 14:15:04 -156.202506 8.7510 BFGS: 37 14:15:04 -157.017823 9.1066 BFGS: 38 14:15:04 -157.906787 9.4432 BFGS: 39 14:15:05 -158.899738 9.7331 BFGS: 40 14:15:05 -160.035100 9.9521 BFGS: 41 14:15:05 -161.365397 10.0756 BFGS: 42 14:15:06 -162.956556 10.0606 BFGS: 43 14:15:07 -164.888802 9.8632 BFGS: 44 14:15:07 -167.255710 9.4438 BFGS: 45 14:15:07 -170.153220 8.8843 BFGS: 46 14:15:08 -173.475077 9.2901 BFGS: 47 14:15:09 -177.195147 9.7625 BFGS: 48 14:15:09 -181.289802 10.3039 BFGS: 49 14:15:09 -185.755458 10.9196 BFGS: 50 14:15:10 -190.620874 11.6192 BFGS: 51 14:15:11 -195.946458 12.4139 BFGS: 52 14:15:11 -201.841378 13.3145 BFGS: 53 14:15:11 -208.424656 14.3117 BFGS: 54 14:15:12 -215.811483 15.3467 BFGS: 55 14:15:12 -223.449190 16.1583 BFGS: 56 14:15:13 -230.697981 16.4546 BFGS: 57 14:15:13 -237.263442 15.9560 BFGS: 58 14:15:13 -243.012797 14.5990 BFGS: 59 14:15:14 -246.616101 13.7303 BFGS: 60 14:15:14 -249.348914 13.5198 BFGS: 61 14:15:14 -251.878346 13.2957 BFGS: 62 14:15:15 -254.409339 13.0870 BFGS: 63 14:15:15 -256.968545 13.0583 BFGS: 64 14:15:16 -259.498243 13.1957 BFGS: 65 14:15:16 -261.888357 13.5218 BFGS: 66 14:15:16 -264.055479 13.5779 BFGS: 67 14:15:16 -265.985194 13.4405 BFGS: 68 14:15:17 -267.726336 13.1782 BFGS: 69 14:15:17 -269.333844 12.8379 BFGS: 70 14:15:17 -270.851316 12.4443 BFGS: 71 14:15:18 -272.308445 12.3172 BFGS: 72 14:15:18 -273.724814 12.2499 BFGS: 73 14:15:18 -275.113682 12.1701 BFGS: 74 14:15:18 -276.484461 12.0774 BFGS: 75 14:15:19 -277.844116 11.9722 BFGS: 76 14:15:19 -279.197780 11.8549 BFGS: 77 14:15:19 -280.548929 11.7257 BFGS: 78 14:15:20 -281.899402 11.5846 BFGS: 79 14:15:20 -283.249720 11.4353 BFGS: 80 14:15:20 -284.598801 11.2672 BFGS: 81 14:15:21 -285.945171 11.0831 BFGS: 82 14:15:21 -287.287388 10.8829 BFGS: 83 14:15:22 -288.624456 10.6656 BFGS: 84 14:15:22 -289.955349 10.4311 BFGS: 85 14:15:23 -291.279531 10.1801 BFGS: 86 14:15:23 -292.597060 9.9253 BFGS: 87 14:15:23 -293.900981 9.6376 BFGS: 88 14:15:24 -295.192658 9.3326 BFGS: 89 14:15:24 -296.469364 9.3643 BFGS: 90 14:15:25 -297.725817 9.6605 BFGS: 91 14:15:25 -298.958545 9.9291 BFGS: 92 14:15:26 -300.161707 10.1622 BFGS: 93 14:15:26 -301.335156 10.3677 BFGS: 94 14:15:26 -302.477729 10.5267 BFGS: 95 14:15:27 -303.587071 10.6364 BFGS: 96 14:15:27 -304.661621 10.6989 BFGS: 97 14:15:27 -305.702225 10.7145 BFGS: 98 14:15:28 -306.710985 10.6834 BFGS: 99 14:15:28 -307.691365 10.6098 BFGS: 100 14:15:28 -308.647788 10.4930 BFGS: 101 14:15:29 -309.584840 10.3361 BFGS: 102 14:15:29 -310.464578 10.1654 BFGS: 103 14:15:29 -311.287988 10.0148 BFGS: 104 14:15:29 -312.064321 9.8893 BFGS: 105 14:15:30 -312.802473 9.7316 BFGS: 106 14:15:31 -313.509747 9.5593 BFGS: 107 14:15:31 -314.193346 9.3642 BFGS: 108 14:15:32 -314.857699 9.1655 BFGS: 109 14:15:32 -315.508162 8.9550 BFGS: 110 14:15:33 -316.147762 8.7494 BFGS: 111 14:15:33 -316.780910 8.9494 BFGS: 112 14:15:33 -317.407878 9.2501 BFGS: 113 14:15:34 -318.031237 9.5394 BFGS: 114 14:15:35 -318.652129 9.8138 BFGS: 115 14:15:35 -319.272705 10.0819 BFGS: 116 14:15:36 -319.891688 10.3437 BFGS: 117 14:15:36 -320.508475 10.5963 BFGS: 118 14:15:36 -321.123338 10.8470 BFGS: 119 14:15:37 -321.737012 11.0930 BFGS: 120 14:15:37 -322.349785 11.3359 BFGS: 121 14:15:38 -322.960815 11.5743 BFGS: 122 14:15:38 -323.571197 11.8103 BFGS: 123 14:15:39 -324.183178 12.0412 BFGS: 124 14:15:39 -324.795408 12.2716 BFGS: 125 14:15:40 -325.409154 12.4992 BFGS: 126 14:15:40 -326.023287 12.7177 BFGS: 127 14:15:41 -326.639654 12.9347 BFGS: 128 14:15:42 -327.257590 13.1485 BFGS: 129 14:15:42 -327.878334 13.3615 BFGS: 130 14:15:42 -328.499417 13.5627 BFGS: 131 14:15:42 -329.124420 13.7673 BFGS: 132 14:15:42 -329.750107 13.9596 BFGS: 133 14:15:42 -330.381357 14.1532 BFGS: 134 14:15:42 -331.015434 14.3372 BFGS: 135 14:15:42 -331.656685 14.5205 BFGS: 136 14:15:43 -332.301076 14.6966 BFGS: 137 14:15:43 -332.956126 14.8768 BFGS: 138 14:15:43 -333.611603 15.0293 BFGS: 139 14:15:43 -334.281790 15.2074 BFGS: 140 14:15:43 -334.938928 15.3130 BFGS: 141 14:15:43 -335.579942 15.3781 BFGS: 142 14:15:44 -336.274554 15.5342 BFGS: 143 14:15:45 -336.973483 15.6746 BFGS: 144 14:15:45 -337.683346 15.8085 BFGS: 145 14:15:46 -338.404077 15.9358 BFGS: 146 14:15:46 -339.136414 16.0539 BFGS: 147 14:15:47 -339.880625 16.1711 BFGS: 148 14:15:47 -340.637738 16.2751 BFGS: 149 14:15:48 -341.407773 16.3801 BFGS: 150 14:15:49 -342.190480 16.4713 BFGS: 151 14:15:49 -342.987105 16.5624 BFGS: 152 14:15:50 -343.797500 16.6406 BFGS: 153 14:15:50 -344.623097 16.7179 BFGS: 154 14:15:50 -345.463908 16.7827 BFGS: 155 14:15:50 -346.320760 16.8469 BFGS: 156 14:15:51 -347.193547 16.8988 BFGS: 157 14:15:51 -348.083435 16.9498 BFGS: 158 14:15:51 -348.990325 16.9891 BFGS: 159 14:15:52 -349.915369 17.0275 BFGS: 160 14:15:52 -350.858443 17.0542 BFGS: 161 14:15:53 -351.820696 17.0804 BFGS: 162 14:15:53 -352.802738 17.0951 BFGS: 163 14:15:54 -353.805816 17.1105 BFGS: 164 14:15:55 -354.828419 17.1119 BFGS: 165 14:15:55 -355.872312 17.1164 BFGS: 166 14:15:56 -356.936798 17.1064 BFGS: 167 14:15:56 -358.023505 17.2342 BFGS: 168 14:15:57 -359.131582 17.3671 BFGS: 169 14:15:57 -360.262810 17.4981 BFGS: 170 14:15:57 -361.416187 17.6197 BFGS: 171 14:15:57 -362.593838 17.7409 BFGS: 172 14:15:58 -363.794262 17.8515 BFGS: 173 14:15:58 -365.020632 17.9633 BFGS: 174 14:15:59 -366.270402 18.0639 BFGS: 175 14:15:59 -367.547245 18.1673 BFGS: 176 14:16:00 -368.849170 18.2587 BFGS: 177 14:16:01 -370.181676 18.3557 BFGS: 178 14:16:01 -371.542056 18.4400 BFGS: 179 14:16:02 -372.939001 18.5355 BFGS: 180 14:16:02 -374.369451 18.6163 BFGS: 181 14:16:03 -375.849758 18.7209 BFGS: 182 14:16:03 -377.376593 18.8005 BFGS: 183 14:16:04 -379.000457 18.9645 BFGS: 184 14:16:05 -380.599933 19.2132 BFGS: 185 14:16:05 -382.373595 19.2743 BFGS: 186 14:16:05 -384.137602 19.3520 BFGS: 187 14:16:06 -385.873449 19.4356 BFGS: 188 14:16:06 -387.548071 19.5327 BFGS: 189 14:16:07 -389.107984 19.6408 BFGS: 190 14:16:07 -390.490109 19.7495 BFGS: 191 14:16:08 -391.660626 19.8280 BFGS: 192 14:16:08 -392.661881 19.8319 BFGS: 193 14:16:09 -393.580546 19.7495 BFGS: 194 14:16:09 -394.486115 19.6150 BFGS: 195 14:16:10 -395.421481 19.4686 BFGS: 196 14:16:10 -396.412358 19.3445 BFGS: 197 14:16:10 -397.472607 19.2675 BFGS: 198 14:16:11 -398.607933 19.2533 BFGS: 199 14:16:11 -399.818934 19.3086 BFGS: 200 14:16:12 -401.103442 19.4334 BFGS: 201 14:16:12 -402.458525 19.6196 BFGS: 202 14:16:13 -403.879864 19.8642 BFGS: 203 14:16:13 -405.364587 20.1423 BFGS: 204 14:16:14 -406.911133 20.4339 BFGS: 205 14:16:14 -408.490600 20.7062 BFGS: 206 14:16:15 -410.002556 20.9124 BFGS: 207 14:16:15 -411.451532 21.0341 BFGS: 208 14:16:16 -412.834861 21.0542 BFGS: 209 14:16:17 -414.143920 20.9641 BFGS: 210 14:16:17 -415.369645 20.7579 BFGS: 211 14:16:18 -416.495020 20.4355 BFGS: 212 14:16:18 -417.503404 20.0147 BFGS: 213 14:16:19 -418.381039 19.4938 BFGS: 214 14:16:19 -419.122525 18.9086 BFGS: 215 14:16:20 -419.734381 18.2514 BFGS: 216 14:16:20 -420.237944 17.5567 BFGS: 217 14:16:21 -420.666929 16.8307 BFGS: 218 14:16:21 -421.057798 16.1010 BFGS: 219 14:16:21 -421.440118 15.4019 BFGS: 220 14:16:21 -421.833577 14.7664 BFGS: 221 14:16:22 -422.248921 14.2103 BFGS: 222 14:16:22 -422.688860 13.7247 BFGS: 223 14:16:23 -423.145906 13.3061 BFGS: 224 14:16:23 -423.614393 12.9317 BFGS: 225 14:16:24 -424.089039 12.5770 BFGS: 226 14:16:24 -424.565000 12.2408 BFGS: 227 14:16:25 -425.036482 11.9171 BFGS: 228 14:16:25 -425.498303 11.6186 BFGS: 229 14:16:25 -425.949778 11.3485 BFGS: 230 14:16:26 -426.392018 11.1179 BFGS: 231 14:16:26 -426.823521 10.9380 BFGS: 232 14:16:27 -427.249873 10.8128 BFGS: 233 14:16:27 -427.672220 10.7448 BFGS: 234 14:16:28 -428.093226 10.7351 BFGS: 235 14:16:28 -428.514189 10.7814 BFGS: 236 14:16:29 -428.938611 10.8684 BFGS: 237 14:16:29 -429.368951 10.9907 BFGS: 238 14:16:29 -429.806525 11.1442 BFGS: 239 14:16:30 -430.252520 11.3142 BFGS: 240 14:16:30 -430.707406 11.5045 BFGS: 241 14:16:31 -431.168845 11.7047 BFGS: 242 14:16:31 -431.634925 11.9221 BFGS: 243 14:16:32 -432.105296 12.1523 BFGS: 244 14:16:32 -432.577474 12.3928 BFGS: 245 14:16:33 -433.050606 12.6439 BFGS: 246 14:16:33 -433.523928 12.9018 BFGS: 247 14:16:34 -433.996497 13.1665 BFGS: 248 14:16:35 -434.467540 13.4362 BFGS: 249 14:16:35 -434.936424 13.7100 BFGS: 250 14:16:36 -435.402649 13.9865 BFGS: 251 14:16:37 -435.866416 14.2641 BFGS: 252 14:16:37 -436.326910 14.5438 BFGS: 253 14:16:38 -436.784155 14.8231 BFGS: 254 14:16:38 -437.238037 15.1015 BFGS: 255 14:16:38 -437.688565 15.3779 BFGS: 256 14:16:38 -438.136084 15.6517 BFGS: 257 14:16:39 -438.581423 15.9196 BFGS: 258 14:16:39 -439.026993 16.1846 BFGS: 259 14:16:39 -439.471219 16.4453 BFGS: 260 14:16:40 -439.913890 16.6996 BFGS: 261 14:16:40 -440.356915 16.9460 BFGS: 262 14:16:41 -440.802046 17.1886 BFGS: 263 14:16:41 -441.249582 17.4305 BFGS: 264 14:16:42 -441.696607 17.6624 BFGS: 265 14:16:42 -442.145587 17.8856 BFGS: 266 14:16:42 -442.598403 18.0974 BFGS: 267 14:16:43 -443.057613 18.3116 BFGS: 268 14:16:44 -443.523203 18.5018 BFGS: 269 14:16:44 -443.992419 18.6846 BFGS: 270 14:16:44 -444.468766 18.8560 BFGS: 271 14:16:45 -444.952935 19.0081 BFGS: 272 14:16:46 -445.446385 19.1647 BFGS: 273 14:16:46 -445.946572 19.3033 BFGS: 274 14:16:46 -446.453915 19.4275 BFGS: 275 14:16:47 -446.969238 19.5382 BFGS: 276 14:16:48 -447.494902 19.6293 BFGS: 277 14:16:49 -448.031697 19.7087 BFGS: 278 14:16:49 -448.579679 19.7742 BFGS: 279 14:16:50 -449.135570 19.8095 BFGS: 280 14:16:50 -449.703138 19.8179 BFGS: 281 14:16:51 -450.275427 19.8018 BFGS: 282 14:16:51 -450.830789 19.7458 BFGS: 283 14:16:52 -451.377858 19.6634 BFGS: 284 14:16:52 -451.904477 19.5419 BFGS: 285 14:16:53 -452.419319 19.3899 BFGS: 286 14:16:53 -452.972626 19.5401 BFGS: 287 14:16:54 -453.418337 19.2703 BFGS: 288 14:16:54 -453.861156 18.9900 BFGS: 289 14:16:54 -454.300387 18.6965 BFGS: 290 14:16:55 -454.736355 18.3899 BFGS: 291 14:16:56 -455.169157 18.0725 BFGS: 292 14:16:56 -455.593982 17.7376 BFGS: 293 14:16:57 -456.018154 17.3945 BFGS: 294 14:16:57 -456.438614 17.0369 BFGS: 295 14:16:58 -456.853887 16.6664 BFGS: 296 14:16:58 -457.257601 16.2792 BFGS: 297 14:16:59 -457.662425 15.8869 BFGS: 298 14:17:00 -458.059813 15.4840 BFGS: 299 14:17:00 -458.450781 15.0728 BFGS: 300 14:17:00 -458.834797 14.6567 BFGS: 301 14:17:01 -459.212407 14.2312 BFGS: 302 14:17:01 -459.580589 13.8009 BFGS: 303 14:17:02 -459.942677 13.3682 BFGS: 304 14:17:04 -460.296772 13.2298 BFGS: 305 14:17:04 -460.643233 13.3609 BFGS: 306 14:17:04 -460.982008 13.4882 BFGS: 307 14:17:05 -461.311622 13.6230 BFGS: 308 14:17:06 -461.631781 13.7423 BFGS: 309 14:17:07 -461.946417 13.8857 BFGS: 310 14:17:08 -462.257341 14.0324 BFGS: 311 14:17:09 -462.560775 14.1793 BFGS: 312 14:17:10 -462.858181 14.3265 BFGS: 313 14:17:10 -463.149026 14.4697 BFGS: 314 14:17:10 -463.434643 14.6141 BFGS: 315 14:17:11 -463.714738 14.7574 BFGS: 316 14:17:12 -463.990127 14.8991 BFGS: 317 14:17:12 -464.259052 15.0400 BFGS: 318 14:17:13 -464.522668 15.1660 BFGS: 319 14:17:13 -464.784801 15.2981 BFGS: 320 14:17:14 -465.043246 15.4270 BFGS: 321 14:17:15 -465.298729 15.5551 BFGS: 322 14:17:15 -465.549797 15.6759 BFGS: 323 14:17:16 -465.799126 15.7933 BFGS: 324 14:17:16 -466.045975 15.9067 BFGS: 325 14:17:17 -466.287655 16.0118 BFGS: 326 14:17:17 -466.530146 16.1157 BFGS: 327 14:17:18 -466.770071 16.2145 BFGS: 328 14:17:19 -467.008461 16.3090 BFGS: 329 14:17:19 -467.247519 16.4007 BFGS: 330 14:17:20 -467.486684 16.4923 BFGS: 331 14:17:20 -467.730028 16.5837 BFGS: 332 14:17:21 -467.974252 16.6642 BFGS: 333 14:17:22 -468.222296 16.7551 BFGS: 334 14:17:22 -468.477734 16.8440 BFGS: 335 14:17:23 -468.736498 16.9303 BFGS: 336 14:17:23 -468.999129 17.0170 BFGS: 337 14:17:24 -469.267005 17.1033 BFGS: 338 14:17:24 -469.540716 17.1887 BFGS: 339 14:17:25 -469.820886 17.2773 BFGS: 340 14:17:25 -470.109443 17.3607 BFGS: 341 14:17:25 -470.404698 17.4441 BFGS: 342 14:17:26 -470.708531 17.5234 BFGS: 343 14:17:27 -471.020558 17.6017 BFGS: 344 14:17:27 -471.341629 17.6808 BFGS: 345 14:17:28 -471.675757 17.7578 BFGS: 346 14:17:28 -472.017819 17.8355 BFGS: 347 14:17:29 -472.373051 17.9058 BFGS: 348 14:17:30 -472.737610 17.9742 BFGS: 349 14:17:30 -473.115123 18.0426 BFGS: 350 14:17:31 -473.504236 18.1060 BFGS: 351 14:17:31 -473.905254 18.1684 BFGS: 352 14:17:32 -474.318806 18.2290 BFGS: 353 14:17:32 -474.745531 18.2953 BFGS: 354 14:17:32 -475.186622 18.3524 BFGS: 355 14:17:32 -475.641421 18.4068 BFGS: 356 14:17:33 -476.110482 18.4624 BFGS: 357 14:17:33 -476.596083 18.5114 BFGS: 358 14:17:33 -477.096464 18.5555 BFGS: 359 14:17:33 -477.611991 18.6037 BFGS: 360 14:17:34 -478.143212 18.6416 BFGS: 361 14:17:34 -478.689905 18.6822 BFGS: 362 14:17:35 -479.252682 18.7194 BFGS: 363 14:17:35 -479.831623 18.7537 BFGS: 364 14:17:36 -480.427139 18.7764 BFGS: 365 14:17:36 -481.040325 18.8010 BFGS: 366 14:17:37 -481.671394 18.8284 BFGS: 367 14:17:37 -482.319304 18.8521 BFGS: 368 14:17:38 -482.985287 18.8624 BFGS: 369 14:17:38 -483.669729 18.8812 BFGS: 370 14:17:39 -484.371993 18.8971 BFGS: 371 14:17:39 -485.092716 18.9132 BFGS: 372 14:17:40 -485.831954 18.9237 BFGS: 373 14:17:40 -486.589824 18.9366 BFGS: 374 14:17:41 -487.366801 18.9407 BFGS: 375 14:17:41 -488.162897 18.9437 BFGS: 376 14:17:42 -488.978263 18.9421 BFGS: 377 14:17:42 -489.812898 18.9384 BFGS: 378 14:17:42 -490.667119 18.9322 BFGS: 379 14:17:43 -491.541445 18.9262 BFGS: 380 14:17:44 -492.435916 18.9045 BFGS: 381 14:17:44 -493.350406 18.8889 BFGS: 382 14:17:45 -494.285449 19.1013 BFGS: 383 14:17:45 -495.241016 19.4284 BFGS: 384 14:17:45 -496.217398 19.7594 BFGS: 385 14:17:46 -497.215326 20.1361 BFGS: 386 14:17:46 -498.236729 20.4759 BFGS: 387 14:17:47 -499.279510 20.8208 BFGS: 388 14:17:48 -500.344155 21.1940 BFGS: 389 14:17:49 -501.432583 21.5595 BFGS: 390 14:17:49 -502.543647 21.9175 BFGS: 391 14:17:50 -503.677044 22.2806 BFGS: 392 14:17:51 -504.833266 22.6529 BFGS: 393 14:17:52 -506.012457 23.0345 BFGS: 394 14:17:52 -507.215140 23.4104 BFGS: 395 14:17:53 -508.441273 23.7996 BFGS: 396 14:17:53 -509.691421 24.1849 BFGS: 397 14:17:54 -510.965341 24.5750 BFGS: 398 14:17:54 -512.263929 24.9895 BFGS: 399 14:17:54 -513.587876 25.4167 BFGS: 400 14:17:55 -514.937819 25.8501 BFGS: 401 14:17:55 -516.313427 26.2570 BFGS: 402 14:17:56 -517.714077 26.6787 BFGS: 403 14:17:56 -519.140195 27.1011 BFGS: 404 14:17:57 -520.591979 27.5310 BFGS: 405 14:17:57 -522.069304 27.9542 BFGS: 406 14:17:58 -523.572478 28.3884 BFGS: 407 14:17:59 -525.101589 28.8375 BFGS: 408 14:17:59 -526.657324 29.2768 BFGS: 409 14:18:00 -528.239301 29.7125 BFGS: 410 14:18:00 -529.847181 30.1724 BFGS: 411 14:18:01 -531.481705 30.6223 BFGS: 412 14:18:02 -533.143046 31.0774 BFGS: 413 14:18:02 -534.830437 31.5179 BFGS: 414 14:18:03 -536.543575 31.9721 BFGS: 415 14:18:03 -538.282611 32.4266 BFGS: 416 14:18:04 -540.046853 32.8639 BFGS: 417 14:18:05 -541.835525 33.2990 BFGS: 418 14:18:05 -543.648124 33.7377 BFGS: 419 14:18:06 -545.484054 34.1715 BFGS: 420 14:18:06 -547.342702 34.6091 BFGS: 421 14:18:07 -549.223298 35.0424 BFGS: 422 14:18:08 -551.124786 35.4461 BFGS: 423 14:18:08 -553.046022 35.8412 BFGS: 424 14:18:09 -554.984855 36.2234 BFGS: 425 14:18:09 -556.941390 36.6194 BFGS: 426 14:18:10 -558.913025 36.9928 BFGS: 427 14:18:11 -560.900816 37.3716 BFGS: 428 14:18:12 -562.898975 37.6844 BFGS: 429 14:18:12 -564.911583 38.0030 BFGS: 430 14:18:12 -566.902116 38.3214 BFGS: 431 14:18:13 -568.931167 38.5608 BFGS: 432 14:18:13 -570.947758 38.7940 BFGS: 433 14:18:14 -572.958940 39.0102 BFGS: 434 14:18:15 -574.915093 39.2072 BFGS: 435 14:18:15 -576.960300 39.3134 BFGS: 436 14:18:16 -578.973101 39.3939 BFGS: 437 14:18:16 -580.970805 39.4453 BFGS: 438 14:18:17 -582.951284 39.4334 BFGS: 439 14:18:18 -584.913806 39.3884 BFGS: 440 14:18:19 -586.854227 39.2807 BFGS: 441 14:18:19 -588.770379 39.1462 BFGS: 442 14:18:19 -590.657877 38.9333 BFGS: 443 14:18:20 -592.515715 38.6582 BFGS: 444 14:18:20 -594.338558 38.3257 BFGS: 445 14:18:21 -596.123658 37.9234 BFGS: 446 14:18:21 -597.868650 37.4562 BFGS: 447 14:18:22 -599.570924 36.9402 BFGS: 448 14:18:22 -601.228215 36.3471 BFGS: 449 14:18:23 -602.837944 35.6769 BFGS: 450 14:18:23 -604.398363 34.9389 BFGS: 451 14:18:24 -605.907490 34.1306 BFGS: 452 14:18:24 -607.365153 33.2882 BFGS: 453 14:18:25 -608.768347 32.3653 BFGS: 454 14:18:25 -610.117100 31.3563 BFGS: 455 14:18:25 -611.411990 30.2860 BFGS: 456 14:18:25 -612.653302 29.1567 BFGS: 457 14:18:26 -613.842265 27.9727 BFGS: 458 14:18:27 -614.980654 26.7388 BFGS: 459 14:18:27 -616.070898 25.4606 BFGS: 460 14:18:28 -617.116673 24.1609 BFGS: 461 14:18:28 -618.120315 22.8131 BFGS: 462 14:18:29 -619.086460 21.4411 BFGS: 463 14:18:29 -620.021701 20.1407 BFGS: 464 14:18:29 -620.926868 18.7438 BFGS: 465 14:18:30 -621.809748 17.4822 BFGS: 466 14:18:30 -622.674481 17.9826 BFGS: 467 14:18:31 -623.527850 18.5962 BFGS: 468 14:18:31 -624.374314 19.2572 BFGS: 469 14:18:31 -625.219338 19.9557 BFGS: 470 14:18:31 -626.068897 20.6884 BFGS: 471 14:18:32 -626.927146 21.4482 BFGS: 472 14:18:32 -627.800551 22.2277 BFGS: 473 14:18:32 -628.688764 23.0263 BFGS: 474 14:18:33 -629.597371 23.8379 BFGS: 475 14:18:33 -630.529118 24.6570 BFGS: 476 14:18:34 -631.484828 25.4796 BFGS: 477 14:18:35 -632.467162 26.3040 BFGS: 478 14:18:35 -633.478492 27.1253 BFGS: 479 14:18:36 -634.513861 27.9461 BFGS: 480 14:18:36 -635.576655 28.7582 BFGS: 481 14:18:37 -636.663711 29.5660 BFGS: 482 14:18:37 -637.776399 30.3581 BFGS: 483 14:18:38 -638.914716 31.1454 BFGS: 484 14:18:39 -640.074348 31.9136 BFGS: 485 14:18:39 -641.257687 32.6757 BFGS: 486 14:18:40 -642.461110 33.4034 BFGS: 487 14:18:40 -643.687556 34.1359 BFGS: 488 14:18:41 -644.929238 34.8119 BFGS: 489 14:18:42 -646.193589 35.5102 BFGS: 490 14:18:42 -647.468426 36.1238 BFGS: 491 14:18:42 -648.767567 36.7534 BFGS: 492 14:18:43 -650.078695 37.3064 BFGS: 493 14:18:43 -651.409648 37.8422 BFGS: 494 14:18:44 -652.757478 38.3049 BFGS: 495 14:18:44 -654.125965 38.7234 BFGS: 496 14:18:45 -655.513507 39.0600 BFGS: 497 14:18:46 -656.921198 39.3376 BFGS: 498 14:18:46 -658.342678 39.5158 BFGS: 499 14:18:47 -659.786910 39.5942 BFGS: 500 14:18:47 -661.253364 39.5420 BFGS: 501 14:18:48 -662.741276 39.3581 BFGS: 502 14:18:48 -664.252026 38.9994 BFGS: 503 14:18:49 -665.791466 38.4495 BFGS: 504 14:18:49 -667.361093 37.6550 BFGS: 505 14:18:50 -668.969005 36.5839 BFGS: 506 14:18:51 -670.637231 35.1180 BFGS: 507 14:18:52 -672.410304 33.9329 BFGS: 508 14:18:52 -674.374837 35.3303 BFGS: 509 14:18:53 -676.529055 36.2794 BFGS: 510 14:18:53 -678.678090 36.7126 BFGS: 511 14:18:55 -681.167712 37.1106 BFGS: 512 14:18:56 -683.928538 36.3983 BFGS: 513 14:18:57 -687.158488 35.6989 BFGS: 514 14:18:57 -689.674215 34.5523 BFGS: 515 14:18:57 -691.741205 33.5782 BFGS: 516 14:18:57 -693.516904 32.6367 BFGS: 517 14:18:58 -695.121482 31.7253 BFGS: 518 14:18:58 -696.606591 30.8153 BFGS: 519 14:18:59 -697.990892 29.8995 BFGS: 520 14:19:00 -699.287833 28.9655 BFGS: 521 14:19:00 -700.505030 28.0033 BFGS: 522 14:19:01 -701.638004 27.0109 BFGS: 523 14:19:01 -702.691838 25.9649 BFGS: 524 14:19:01 -703.664495 24.8578 BFGS: 525 14:19:02 -704.551209 23.6757 BFGS: 526 14:19:02 -705.337629 22.6343 BFGS: 527 14:19:03 -706.024070 22.2426 BFGS: 528 14:19:04 -706.605700 21.8028 BFGS: 529 14:19:04 -707.074525 21.3094 BFGS: 530 14:19:05 -707.440888 20.6998 BFGS: 531 14:19:05 -707.745270 19.8575 BFGS: 532 14:19:05 -708.023134 19.0136 BFGS: 533 14:19:06 -708.448897 17.8950 BFGS: 534 14:19:06 -708.922288 19.5520 BFGS: 535 14:19:07 -709.423179 21.5403 BFGS: 536 14:19:07 -709.965981 22.8385 BFGS: 537 14:19:09 -710.608310 22.7330 BFGS: 538 14:19:09 -711.215007 20.7674 BFGS: 539 14:19:10 -711.739111 17.6319 BFGS: 540 14:19:10 -712.182464 13.9434 BFGS: 541 14:19:11 -712.444845 14.4857 BFGS: 542 14:19:11 -712.608511 14.7621 BFGS: 543 14:19:12 -712.836991 14.9821 BFGS: 544 14:19:12 -713.157857 14.9179 BFGS: 545 14:19:12 -714.166520 14.6592 BFGS: 546 14:19:12 -716.709022 14.0341 BFGS: 547 14:19:12 -718.910340 15.4559 BFGS: 548 14:19:12 -720.719059 16.1263 BFGS: 549 14:19:13 -722.446906 16.5132 BFGS: 550 14:19:13 -724.119483 16.6891 BFGS: 551 14:19:14 -725.772302 16.7361 BFGS: 552 14:19:14 -727.393481 16.6875 BFGS: 553 14:19:15 -728.997604 16.5479 BFGS: 554 14:19:15 -730.569369 16.3047 BFGS: 555 14:19:16 -732.112647 16.0384 BFGS: 556 14:19:16 -733.627787 15.6430 BFGS: 557 14:19:17 -735.107778 15.1712 BFGS: 558 14:19:17 -736.544680 14.6041 BFGS: 559 14:19:18 -737.932925 13.9698 BFGS: 560 14:19:18 -739.262777 13.2194 BFGS: 561 14:19:18 -740.525547 12.3909 BFGS: 562 14:19:19 -741.715247 11.5102 BFGS: 563 14:19:19 -742.825911 10.5353 BFGS: 564 14:19:19 -743.844294 10.3664 BFGS: 565 14:19:20 -744.773451 10.2330 BFGS: 566 14:19:21 -745.602298 10.0809 BFGS: 567 14:19:22 -746.327410 9.8913 BFGS: 568 14:19:22 -746.946779 9.6797 BFGS: 569 14:19:22 -747.460648 9.4257 BFGS: 570 14:19:23 -747.867071 9.1277 BFGS: 571 14:19:23 -748.172993 8.7705 BFGS: 572 14:19:23 -748.388274 8.3373 BFGS: 573 14:19:24 -748.510823 7.9654 BFGS: 574 14:19:25 -748.579324 7.7120 BFGS: 575 14:19:26 -748.632196 8.0959 BFGS: 576 14:19:26 -748.730993 9.0720 BFGS: 577 14:19:27 -748.903360 10.0472 BFGS: 578 14:19:27 -749.234951 10.4353 BFGS: 579 14:19:28 -749.706844 9.3431 BFGS: 580 14:19:29 -750.145400 6.2590 BFGS: 581 14:19:29 -750.342088 4.2239 BFGS: 582 14:19:30 -750.395449 4.6603 BFGS: 583 14:19:30 -750.412492 4.8329 BFGS: 584 14:19:31 -750.421132 4.8744 BFGS: 585 14:19:32 -750.427323 4.8910 BFGS: 586 14:19:32 -750.431332 4.8930 BFGS: 587 14:19:33 -750.433762 4.8873 BFGS: 588 14:19:34 -750.435202 4.8788 BFGS: 589 14:19:35 -750.436036 4.8757 BFGS: 590 14:19:36 -750.436491 4.8715 BFGS: 591 14:19:36 -750.436763 4.8742 BFGS: 592 14:19:37 -750.436894 4.8799 BFGS: 593 14:19:37 -750.436963 4.8881 BFGS: 594 14:19:38 -750.436990 4.8929 BFGS: 595 14:19:38 -750.437009 4.8987 BFGS: 596 14:19:39 -750.437012 4.8986 BFGS: 597 14:19:39 -750.437016 4.8982 BFGS: 598 14:19:40 -750.437023 4.8970 BFGS: 599 14:19:41 -750.437042 4.8950 BFGS: 600 14:19:41 -750.437097 4.8926 BFGS: 601 14:19:42 -750.437219 4.8896 BFGS: 602 14:19:43 -750.437387 4.8874 BFGS: 603 14:19:43 -750.457193 4.6551 BFGS: 604 14:19:44 -750.481383 4.4837 BFGS: 605 14:19:45 -750.570236 4.7318 BFGS: 606 14:19:45 -750.777971 6.8331 BFGS: 607 14:19:46 -751.322961 10.0613 BFGS: 608 14:19:46 -752.640766 14.4652 BFGS: 609 14:19:47 -754.325742 16.7991 BFGS: 610 14:19:47 -755.742165 16.4341 BFGS: 611 14:19:48 -756.752501 14.4771 BFGS: 612 14:19:48 -757.518815 11.7554 BFGS: 613 14:19:49 -758.050277 8.3628 BFGS: 614 14:19:49 -758.318162 6.2468 BFGS: 615 14:19:50 -758.345348 6.0995 BFGS: 616 14:19:50 -758.358044 5.9668 BFGS: 617 14:19:51 -758.363548 5.8535 BFGS: 618 14:19:52 -758.365930 5.7626 BFGS: 619 14:19:52 -758.366857 5.7079 BFGS: 620 14:19:53 -758.367156 5.6605 BFGS: 621 14:19:53 -758.367207 5.6564 BFGS: 622 14:19:54 -758.367309 5.6485 BFGS: 623 14:19:54 -758.367430 5.6420 BFGS: 624 14:19:54 -758.367842 5.6273 BFGS: 625 14:19:55 -758.368804 5.6050 BFGS: 626 14:19:56 -758.371427 5.5662 BFGS: 627 14:19:56 -758.378190 5.5014 BFGS: 628 14:19:56 -758.396039 5.3937 BFGS: 629 14:19:57 -758.442730 5.1896 BFGS: 630 14:19:57 -758.564127 4.8294 BFGS: 631 14:19:57 -758.857412 5.1340 BFGS: 632 14:19:58 -759.249955 5.7212 BFGS: 633 14:19:58 -759.736796 6.0283 BFGS: 634 14:19:59 -760.301817 6.0963 BFGS: 635 14:19:59 -760.920740 5.9581 BFGS: 636 14:20:00 -761.571229 5.6357 BFGS: 637 14:20:00 -762.225990 5.1558 BFGS: 638 14:20:01 -762.869472 4.5050 BFGS: 639 14:20:01 -763.468556 3.6918 BFGS: 640 14:20:02 -763.988009 2.6957 BFGS: 641 14:20:03 -764.372833 1.4983 BFGS: 642 14:20:03 -764.521055 0.5540 BFGS: 643 14:20:03 -764.527342 0.3383 BFGS: 644 14:20:04 -764.530095 0.1690 BFGS: 645 14:20:05 -764.530842 0.1492 BFGS: 646 14:20:06 -764.531029 0.1329 BFGS: 647 14:20:07 -764.531083 0.1265 BFGS: 648 14:20:08 -764.531090 0.1292 BFGS: 649 14:20:08 -764.531093 0.1324 BFGS: 650 14:20:09 -764.531095 0.1345 BFGS: 651 14:20:10 -764.531096 0.1354 BFGS: 652 14:20:10 -764.531097 0.1360 BFGS: 653 14:20:11 -764.531097 0.1362 BFGS: 654 14:20:12 -764.531097 0.1363 BFGS: 655 14:20:13 -764.531097 0.1363 BFGS: 656 14:20:13 -764.531097 0.1362 BFGS: 657 14:20:14 -764.531097 0.1362 BFGS: 658 14:20:15 -764.531097 0.1362 BFGS: 659 14:20:16 -764.531097 0.1362 BFGS: 660 14:20:16 -764.531097 0.1362 BFGS: 661 14:20:17 -764.531097 0.1361 BFGS: 662 14:20:17 -764.531098 0.1360 BFGS: 663 14:20:18 -764.531098 0.1359 BFGS: 664 14:20:18 -764.531100 0.1358 BFGS: 665 14:20:19 -764.531104 0.1355 BFGS: 666 14:20:19 -764.531115 0.1351 BFGS: 667 14:20:20 -764.531144 0.1345 BFGS: 668 14:20:20 -764.531220 0.1444 BFGS: 669 14:20:21 -764.531412 0.1612 BFGS: 670 14:20:22 -764.531883 0.1854 BFGS: 671 14:20:22 -764.532926 0.2095 BFGS: 672 14:20:23 -764.534769 0.2059 BFGS: 673 14:20:23 -764.536833 0.1483 BFGS: 674 14:20:24 -764.537871 0.0668 BFGS: 675 14:20:24 -764.538044 0.0117 BFGS: 676 14:20:24 -764.538055 0.0009 BFGS: 677 14:20:24 -764.538055 0.0004 BFGS: 678 14:20:24 -764.538055 0.0001 BFGS: 679 14:20:24 -764.538055 0.0000 BFGS: 680 14:20:25 -764.538055 0.0000 BFGS: 681 14:20:25 -764.538055 0.0000 BFGS: 682 14:20:25 -764.538055 0.0000 BFGS: 683 14:20:26 -764.538055 0.0000 BFGS: 684 14:20:27 -764.538055 0.0000 BFGS: 685 14:20:27 -764.538055 0.0000 Minimization converged after 685 steps. Maximum force component: 5.899353058900873e-09 eV/Angstrom Maximum stress component: 6.188400843592398e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.30617626 0.48560223 0.53800727] [0.19382374 0.51439777 0.03800727] [0.69382374 0.98560223 0.96199273] [0.80617626 0.01439777 0.46199273] [0.69382374 0.51439777 0.46199273] [0.80617626 0.48560223 0.96199273] [0.30617626 0.01439777 0.03800727] [0.19382374 0.98560223 0.53800727] [0.00947787 0.64474615 0.42249934] [0.49052213 0.35525385 0.92249934] [0.99052213 0.14474615 0.07750066] [0.50947787 0.85525385 0.57750066] [0.99052213 0.35525385 0.57750066] [0.50947787 0.64474615 0.07750066] [0.00947787 0.85525385 0.92249934] [0.49052213 0.14474615 0.42249934] [0.96773218 0.35872145 0.28781958] [0.53226782 0.64127855 0.78781958] [0.03226782 0.85872145 0.21218042] [0.46773218 0.14127855 0.71218042] [0.03226782 0.64127855 0.71218042] [0.46773218 0.35872145 0.21218042] [0.96773218 0.14127855 0.78781958] [0.53226782 0.85872145 0.28781958]] cellpar = Cell([[4.826817101415756, 1.2228124546511272e-34, 0.0], [1.853258561044766e-35, 3.833671028872693, 0.0], [0.0, 0.0, 4.280886405839744]]) forces = [[ 5.89935306e-09 -1.03624896e-09 1.73061841e-10] [-5.89935306e-09 1.03624896e-09 1.73061841e-10] [-5.89935306e-09 -1.03624896e-09 -1.73061841e-10] [ 5.89935306e-09 1.03624896e-09 -1.73061841e-10] [-5.89935306e-09 1.03624896e-09 -1.73061841e-10] [ 5.89935306e-09 -1.03624896e-09 -1.73061841e-10] [ 5.89935306e-09 1.03624896e-09 1.73061841e-10] [-5.89935306e-09 -1.03624896e-09 1.73061841e-10] [-2.40190128e-09 -7.11719876e-10 -5.37278238e-09] [ 2.40190128e-09 7.11719876e-10 -5.37278238e-09] [ 2.40190128e-09 -7.11719876e-10 5.37278238e-09] [-2.40190128e-09 7.11719876e-10 5.37278238e-09] [ 2.40190128e-09 7.11719876e-10 5.37278238e-09] [-2.40190128e-09 -7.11719876e-10 5.37278238e-09] [-2.40190128e-09 7.11719876e-10 -5.37278238e-09] [ 2.40190128e-09 -7.11719876e-10 -5.37278238e-09] [ 9.38959131e-10 6.98871238e-10 -4.71916809e-09] [-9.38959131e-10 -6.98871238e-10 -4.71916809e-09] [-9.38959131e-10 6.98871238e-10 4.71916809e-09] [ 9.38959131e-10 -6.98871238e-10 4.71916809e-09] [-9.38959131e-10 -6.98871238e-10 4.71916809e-09] [ 9.38959131e-10 6.98871238e-10 4.71916809e-09] [ 9.38959131e-10 -6.98871238e-10 -4.71916809e-09] [-9.38959131e-10 6.98871238e-10 -4.71916809e-09]] stress = [ 3.75557547e-10 6.18840084e-10 -8.69291341e-11 0.00000000e+00 0.00000000e+00 -8.52618484e-32] energy per atom = -31.85575231091467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0