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 13:30:18 -20.808026 90.781220 BFGS: 1 13:30:19 -81.237401 33.737583 BFGS: 2 13:30:19 -81.219686 49.199794 BFGS: 3 13:30:19 -96.640016 24.806141 BFGS: 4 13:30:19 -102.865320 16.561886 BFGS: 5 13:30:19 -107.422289 12.194189 BFGS: 6 13:30:19 -111.734993 9.655737 BFGS: 7 13:30:19 -115.994830 8.401840 BFGS: 8 13:30:19 -120.305137 8.625467 BFGS: 9 13:30:19 -125.001445 9.554404 BFGS: 10 13:30:19 -130.224970 10.314464 BFGS: 11 13:30:19 -134.992375 9.878775 BFGS: 12 13:30:19 -137.318548 8.450390 BFGS: 13 13:30:19 -138.162102 8.090078 BFGS: 14 13:30:19 -139.239195 7.678251 BFGS: 15 13:30:19 -140.308117 7.291284 BFGS: 16 13:30:19 -141.373237 7.184526 BFGS: 17 13:30:19 -142.425335 7.245245 BFGS: 18 13:30:19 -143.444431 7.300843 BFGS: 19 13:30:19 -144.402663 7.353398 BFGS: 20 13:30:19 -145.274028 7.392102 BFGS: 21 13:30:19 -146.048503 7.420105 BFGS: 22 13:30:19 -146.746163 7.437847 BFGS: 23 13:30:19 -147.400614 7.447502 BFGS: 24 13:30:19 -148.041260 7.451862 BFGS: 25 13:30:19 -148.684056 7.453367 BFGS: 26 13:30:19 -149.335530 7.459486 BFGS: 27 13:30:19 -149.995733 7.460475 BFGS: 28 13:30:19 -150.656108 7.462499 BFGS: 29 13:30:19 -151.317696 7.465361 BFGS: 30 13:30:19 -151.981522 7.472832 BFGS: 31 13:30:19 -152.649649 7.478371 BFGS: 32 13:30:20 -153.324298 7.486075 BFGS: 33 13:30:20 -154.009895 7.682852 BFGS: 34 13:30:20 -154.712337 8.026598 BFGS: 35 13:30:20 -155.439376 8.385844 BFGS: 36 13:30:20 -156.202506 8.751027 BFGS: 37 13:30:20 -157.017823 9.106594 BFGS: 38 13:30:20 -157.906787 9.443231 BFGS: 39 13:30:20 -158.899738 9.733053 BFGS: 40 13:30:20 -160.035100 9.952056 BFGS: 41 13:30:20 -161.365397 10.075606 BFGS: 42 13:30:20 -162.956556 10.060550 BFGS: 43 13:30:20 -164.888802 9.863175 BFGS: 44 13:30:20 -167.255710 9.443762 BFGS: 45 13:30:20 -170.153220 8.884298 BFGS: 46 13:30:20 -173.475077 9.290076 BFGS: 47 13:30:20 -177.195147 9.762528 BFGS: 48 13:30:20 -181.289802 10.303889 BFGS: 49 13:30:20 -185.755458 10.919629 BFGS: 50 13:30:20 -190.620874 11.619198 BFGS: 51 13:30:20 -195.946458 12.413875 BFGS: 52 13:30:20 -201.841378 13.314523 BFGS: 53 13:30:20 -208.424656 14.311733 BFGS: 54 13:30:20 -215.811483 15.346749 BFGS: 55 13:30:20 -223.449190 16.158271 BFGS: 56 13:30:20 -230.697981 16.454632 BFGS: 57 13:30:20 -237.263442 15.955995 BFGS: 58 13:30:20 -243.012797 14.599033 BFGS: 59 13:30:20 -246.616101 13.730256 BFGS: 60 13:30:20 -249.348914 13.519817 BFGS: 61 13:30:20 -251.878346 13.295699 BFGS: 62 13:30:21 -254.409339 13.086952 BFGS: 63 13:30:21 -256.968545 13.058331 BFGS: 64 13:30:21 -259.498243 13.195651 BFGS: 65 13:30:21 -261.888357 13.521777 BFGS: 66 13:30:21 -264.055479 13.577893 BFGS: 67 13:30:21 -265.985194 13.440462 BFGS: 68 13:30:21 -267.726336 13.178174 BFGS: 69 13:30:21 -269.333844 12.837939 BFGS: 70 13:30:21 -270.851316 12.444278 BFGS: 71 13:30:21 -272.308445 12.317179 BFGS: 72 13:30:21 -273.724814 12.249881 BFGS: 73 13:30:21 -275.113682 12.170081 BFGS: 74 13:30:22 -276.484461 12.077429 BFGS: 75 13:30:22 -277.844116 11.972224 BFGS: 76 13:30:22 -279.197780 11.854878 BFGS: 77 13:30:22 -280.548929 11.725716 BFGS: 78 13:30:22 -281.899402 11.584566 BFGS: 79 13:30:22 -283.249720 11.435339 BFGS: 80 13:30:22 -284.598801 11.267171 BFGS: 81 13:30:22 -285.945171 11.083089 BFGS: 82 13:30:22 -287.287388 10.882854 BFGS: 83 13:30:22 -288.624456 10.665571 BFGS: 84 13:30:23 -289.955349 10.431066 BFGS: 85 13:30:23 -291.279531 10.180090 BFGS: 86 13:30:23 -292.597060 9.925287 BFGS: 87 13:30:23 -293.900981 9.637604 BFGS: 88 13:30:23 -295.192658 9.332568 BFGS: 89 13:30:23 -296.469364 9.364316 BFGS: 90 13:30:23 -297.725817 9.660450 BFGS: 91 13:30:23 -298.958545 9.929140 BFGS: 92 13:30:23 -300.161707 10.162176 BFGS: 93 13:30:23 -301.335156 10.367700 BFGS: 94 13:30:23 -302.477729 10.526719 BFGS: 95 13:30:24 -303.587071 10.636383 BFGS: 96 13:30:24 -304.661621 10.698916 BFGS: 97 13:30:24 -305.702225 10.714478 BFGS: 98 13:30:24 -306.710985 10.683401 BFGS: 99 13:30:24 -307.691365 10.609827 BFGS: 100 13:30:24 -308.647788 10.492965 BFGS: 101 13:30:24 -309.584840 10.336063 BFGS: 102 13:30:25 -310.464578 10.165388 BFGS: 103 13:30:25 -311.287988 10.014796 BFGS: 104 13:30:25 -312.064321 9.889324 BFGS: 105 13:30:25 -312.802473 9.731622 BFGS: 106 13:30:25 -313.509747 9.559343 BFGS: 107 13:30:25 -314.193346 9.364185 BFGS: 108 13:30:25 -314.857699 9.165466 BFGS: 109 13:30:25 -315.508162 8.954957 BFGS: 110 13:30:26 -316.147762 8.749368 BFGS: 111 13:30:26 -316.780910 8.949419 BFGS: 112 13:30:26 -317.407878 9.250055 BFGS: 113 13:30:26 -318.031237 9.539423 BFGS: 114 13:30:26 -318.652129 9.813750 BFGS: 115 13:30:26 -319.272705 10.081915 BFGS: 116 13:30:26 -319.891688 10.343682 BFGS: 117 13:30:27 -320.508475 10.596302 BFGS: 118 13:30:27 -321.123338 10.847002 BFGS: 119 13:30:27 -321.737012 11.093025 BFGS: 120 13:30:27 -322.349785 11.335878 BFGS: 121 13:30:27 -322.960815 11.574319 BFGS: 122 13:30:27 -323.571197 11.810335 BFGS: 123 13:30:27 -324.183178 12.041181 BFGS: 124 13:30:27 -324.795408 12.271574 BFGS: 125 13:30:28 -325.409154 12.499171 BFGS: 126 13:30:28 -326.023287 12.717736 BFGS: 127 13:30:28 -326.639654 12.934731 BFGS: 128 13:30:28 -327.257590 13.148499 BFGS: 129 13:30:28 -327.878334 13.361493 BFGS: 130 13:30:28 -328.499417 13.562747 BFGS: 131 13:30:28 -329.124420 13.767335 BFGS: 132 13:30:28 -329.750107 13.959609 BFGS: 133 13:30:29 -330.381357 14.153165 BFGS: 134 13:30:29 -331.015434 14.337250 BFGS: 135 13:30:29 -331.656685 14.520496 BFGS: 136 13:30:29 -332.301076 14.696568 BFGS: 137 13:30:29 -332.956126 14.876750 BFGS: 138 13:30:29 -333.611603 15.029343 BFGS: 139 13:30:29 -334.281790 15.207353 BFGS: 140 13:30:30 -334.938928 15.313048 BFGS: 141 13:30:30 -335.579942 15.378069 BFGS: 142 13:30:30 -336.274554 15.534203 BFGS: 143 13:30:30 -336.973483 15.674568 BFGS: 144 13:30:30 -337.683346 15.808507 BFGS: 145 13:30:30 -338.404077 15.935762 BFGS: 146 13:30:30 -339.136414 16.053863 BFGS: 147 13:30:30 -339.880625 16.171116 BFGS: 148 13:30:30 -340.637738 16.275105 BFGS: 149 13:30:30 -341.407773 16.380124 BFGS: 150 13:30:30 -342.190480 16.471311 BFGS: 151 13:30:30 -342.987105 16.562357 BFGS: 152 13:30:30 -343.797500 16.640555 BFGS: 153 13:30:30 -344.623097 16.717908 BFGS: 154 13:30:30 -345.463908 16.782749 BFGS: 155 13:30:30 -346.320760 16.846851 BFGS: 156 13:30:30 -347.193547 16.898792 BFGS: 157 13:30:30 -348.083435 16.949843 BFGS: 158 13:30:30 -348.990325 16.989063 BFGS: 159 13:30:31 -349.915369 17.027457 BFGS: 160 13:30:31 -350.858443 17.054225 BFGS: 161 13:30:31 -351.820696 17.080409 BFGS: 162 13:30:31 -352.802738 17.095054 BFGS: 163 13:30:31 -353.805816 17.110536 BFGS: 164 13:30:31 -354.828419 17.111889 BFGS: 165 13:30:31 -355.872312 17.116364 BFGS: 166 13:30:31 -356.936798 17.106351 BFGS: 167 13:30:31 -358.023505 17.234243 BFGS: 168 13:30:31 -359.131582 17.367140 BFGS: 169 13:30:31 -360.262810 17.498084 BFGS: 170 13:30:31 -361.416187 17.619738 BFGS: 171 13:30:31 -362.593838 17.740858 BFGS: 172 13:30:31 -363.794262 17.851477 BFGS: 173 13:30:31 -365.020632 17.963349 BFGS: 174 13:30:31 -366.270402 18.063874 BFGS: 175 13:30:31 -367.547245 18.167347 BFGS: 176 13:30:31 -368.849170 18.258750 BFGS: 177 13:30:31 -370.181676 18.355749 BFGS: 178 13:30:31 -371.542056 18.439980 BFGS: 179 13:30:31 -372.939001 18.535476 BFGS: 180 13:30:31 -374.369451 18.616316 BFGS: 181 13:30:31 -375.849758 18.720856 BFGS: 182 13:30:32 -377.376593 18.800476 BFGS: 183 13:30:32 -379.000457 18.964518 BFGS: 184 13:30:32 -380.599933 19.213180 BFGS: 185 13:30:32 -382.373595 19.274307 BFGS: 186 13:30:32 -384.137602 19.352037 BFGS: 187 13:30:32 -385.873449 19.435561 BFGS: 188 13:30:32 -387.548071 19.532673 BFGS: 189 13:30:32 -389.107984 19.640764 BFGS: 190 13:30:32 -390.490109 19.749496 BFGS: 191 13:30:32 -391.660626 19.827962 BFGS: 192 13:30:32 -392.661881 19.831945 BFGS: 193 13:30:32 -393.580546 19.749469 BFGS: 194 13:30:32 -394.486115 19.614952 BFGS: 195 13:30:32 -395.421481 19.468631 BFGS: 196 13:30:32 -396.412358 19.344499 BFGS: 197 13:30:32 -397.472607 19.267542 BFGS: 198 13:30:32 -398.607933 19.253253 BFGS: 199 13:30:32 -399.818934 19.308599 BFGS: 200 13:30:32 -401.103442 19.433406 BFGS: 201 13:30:32 -402.458525 19.619578 BFGS: 202 13:30:32 -403.879864 19.864236 BFGS: 203 13:30:32 -405.364587 20.142254 BFGS: 204 13:30:33 -406.911133 20.433900 BFGS: 205 13:30:33 -408.490600 20.706161 BFGS: 206 13:30:33 -410.002556 20.912418 BFGS: 207 13:30:33 -411.451532 21.034105 BFGS: 208 13:30:33 -412.834861 21.054165 BFGS: 209 13:30:33 -414.143920 20.964085 BFGS: 210 13:30:33 -415.369645 20.757865 BFGS: 211 13:30:33 -416.495020 20.435520 BFGS: 212 13:30:33 -417.503404 20.014736 BFGS: 213 13:30:33 -418.381039 19.493843 BFGS: 214 13:30:33 -419.122525 18.908596 BFGS: 215 13:30:33 -419.734381 18.251436 BFGS: 216 13:30:33 -420.237944 17.556749 BFGS: 217 13:30:33 -420.666929 16.830678 BFGS: 218 13:30:33 -421.057798 16.100952 BFGS: 219 13:30:33 -421.440118 15.401877 BFGS: 220 13:30:33 -421.833577 14.766415 BFGS: 221 13:30:33 -422.248921 14.210279 BFGS: 222 13:30:34 -422.688860 13.724692 BFGS: 223 13:30:34 -423.145906 13.306109 BFGS: 224 13:30:34 -423.614393 12.931694 BFGS: 225 13:30:34 -424.089039 12.577020 BFGS: 226 13:30:34 -424.565000 12.240831 BFGS: 227 13:30:34 -425.036482 11.917083 BFGS: 228 13:30:34 -425.498303 11.618644 BFGS: 229 13:30:34 -425.949778 11.348488 BFGS: 230 13:30:34 -426.392018 11.117879 BFGS: 231 13:30:34 -426.823521 10.937980 BFGS: 232 13:30:34 -427.249873 10.812760 BFGS: 233 13:30:34 -427.672220 10.744810 BFGS: 234 13:30:35 -428.093226 10.735101 BFGS: 235 13:30:35 -428.514189 10.781443 BFGS: 236 13:30:35 -428.938611 10.868353 BFGS: 237 13:30:35 -429.368951 10.990735 BFGS: 238 13:30:35 -429.806525 11.144158 BFGS: 239 13:30:35 -430.252520 11.314217 BFGS: 240 13:30:35 -430.707406 11.504473 BFGS: 241 13:30:35 -431.168845 11.704665 BFGS: 242 13:30:35 -431.634925 11.922055 BFGS: 243 13:30:35 -432.105296 12.152277 BFGS: 244 13:30:35 -432.577474 12.392848 BFGS: 245 13:30:35 -433.050606 12.643881 BFGS: 246 13:30:35 -433.523928 12.901804 BFGS: 247 13:30:35 -433.996497 13.166490 BFGS: 248 13:30:35 -434.467540 13.436243 BFGS: 249 13:30:35 -434.936424 13.709978 BFGS: 250 13:30:35 -435.402649 13.986549 BFGS: 251 13:30:36 -435.866416 14.264080 BFGS: 252 13:30:36 -436.326910 14.543795 BFGS: 253 13:30:36 -436.784155 14.823140 BFGS: 254 13:30:36 -437.238037 15.101511 BFGS: 255 13:30:36 -437.688565 15.377913 BFGS: 256 13:30:36 -438.136084 15.651726 BFGS: 257 13:30:36 -438.581423 15.919623 BFGS: 258 13:30:36 -439.026993 16.184606 BFGS: 259 13:30:36 -439.471219 16.445279 BFGS: 260 13:30:36 -439.913890 16.699581 BFGS: 261 13:30:36 -440.356915 16.946009 BFGS: 262 13:30:37 -440.802046 17.188615 BFGS: 263 13:30:37 -441.249582 17.430463 BFGS: 264 13:30:37 -441.696607 17.662393 BFGS: 265 13:30:37 -442.145587 17.885592 BFGS: 266 13:30:37 -442.598403 18.097436 BFGS: 267 13:30:37 -443.057613 18.311566 BFGS: 268 13:30:37 -443.523203 18.501811 BFGS: 269 13:30:37 -443.992419 18.684600 BFGS: 270 13:30:38 -444.468766 18.855974 BFGS: 271 13:30:38 -444.952935 19.008104 BFGS: 272 13:30:38 -445.446385 19.164666 BFGS: 273 13:30:38 -445.946572 19.303251 BFGS: 274 13:30:38 -446.453915 19.427540 BFGS: 275 13:30:38 -446.969238 19.538229 BFGS: 276 13:30:38 -447.494902 19.629305 BFGS: 277 13:30:38 -448.031697 19.708721 BFGS: 278 13:30:38 -448.579679 19.774222 BFGS: 279 13:30:38 -449.135570 19.809454 BFGS: 280 13:30:39 -449.703138 19.817897 BFGS: 281 13:30:39 -450.275427 19.801818 BFGS: 282 13:30:39 -450.830789 19.745833 BFGS: 283 13:30:39 -451.377858 19.663417 BFGS: 284 13:30:39 -451.904477 19.541881 BFGS: 285 13:30:39 -452.419319 19.389920 BFGS: 286 13:30:39 -452.972626 19.540126 BFGS: 287 13:30:39 -453.418337 19.270331 BFGS: 288 13:30:40 -453.861156 18.989978 BFGS: 289 13:30:40 -454.300387 18.696529 BFGS: 290 13:30:40 -454.736355 18.389891 BFGS: 291 13:30:40 -455.169157 18.072548 BFGS: 292 13:30:40 -455.593982 17.737617 BFGS: 293 13:30:40 -456.018154 17.394536 BFGS: 294 13:30:40 -456.438614 17.036924 BFGS: 295 13:30:40 -456.853887 16.666450 BFGS: 296 13:30:40 -457.257601 16.279229 BFGS: 297 13:30:40 -457.662425 15.886908 BFGS: 298 13:30:40 -458.059813 15.484046 BFGS: 299 13:30:40 -458.450781 15.072772 BFGS: 300 13:30:40 -458.834797 14.656660 BFGS: 301 13:30:40 -459.212407 14.231227 BFGS: 302 13:30:40 -459.580589 13.800920 BFGS: 303 13:30:40 -459.942677 13.368213 BFGS: 304 13:30:41 -460.296772 13.229772 BFGS: 305 13:30:41 -460.643233 13.360940 BFGS: 306 13:30:41 -460.982008 13.488247 BFGS: 307 13:30:41 -461.311622 13.623027 BFGS: 308 13:30:41 -461.631781 13.742337 BFGS: 309 13:30:41 -461.946417 13.885735 BFGS: 310 13:30:41 -462.257341 14.032434 BFGS: 311 13:30:41 -462.560775 14.179260 BFGS: 312 13:30:41 -462.858181 14.326492 BFGS: 313 13:30:41 -463.149026 14.469738 BFGS: 314 13:30:41 -463.434643 14.614078 BFGS: 315 13:30:41 -463.714738 14.757414 BFGS: 316 13:30:41 -463.990127 14.899135 BFGS: 317 13:30:41 -464.259052 15.039971 BFGS: 318 13:30:41 -464.522668 15.166040 BFGS: 319 13:30:41 -464.784801 15.298142 BFGS: 320 13:30:42 -465.043246 15.426978 BFGS: 321 13:30:42 -465.298729 15.555111 BFGS: 322 13:30:42 -465.549797 15.675920 BFGS: 323 13:30:42 -465.799126 15.793272 BFGS: 324 13:30:42 -466.045975 15.906731 BFGS: 325 13:30:42 -466.287655 16.011808 BFGS: 326 13:30:42 -466.530146 16.115722 BFGS: 327 13:30:42 -466.770071 16.214535 BFGS: 328 13:30:42 -467.008461 16.308997 BFGS: 329 13:30:42 -467.247519 16.400719 BFGS: 330 13:30:42 -467.486684 16.492281 BFGS: 331 13:30:42 -467.730028 16.583683 BFGS: 332 13:30:42 -467.974252 16.664194 BFGS: 333 13:30:42 -468.222296 16.755053 BFGS: 334 13:30:43 -468.477734 16.843983 BFGS: 335 13:30:43 -468.736498 16.930278 BFGS: 336 13:30:43 -468.999129 17.016955 BFGS: 337 13:30:43 -469.267005 17.103288 BFGS: 338 13:30:43 -469.540716 17.188733 BFGS: 339 13:30:43 -469.820886 17.277287 BFGS: 340 13:30:43 -470.109443 17.360712 BFGS: 341 13:30:43 -470.404698 17.444069 BFGS: 342 13:30:43 -470.708531 17.523427 BFGS: 343 13:30:43 -471.020558 17.601719 BFGS: 344 13:30:43 -471.341629 17.680793 BFGS: 345 13:30:43 -471.675757 17.757846 BFGS: 346 13:30:43 -472.017819 17.835549 BFGS: 347 13:30:44 -472.373051 17.905824 BFGS: 348 13:30:44 -472.737610 17.974165 BFGS: 349 13:30:44 -473.115123 18.042629 BFGS: 350 13:30:44 -473.504236 18.106002 BFGS: 351 13:30:44 -473.905254 18.168384 BFGS: 352 13:30:44 -474.318806 18.228993 BFGS: 353 13:30:44 -474.745531 18.295287 BFGS: 354 13:30:44 -475.186622 18.352435 BFGS: 355 13:30:44 -475.641421 18.406751 BFGS: 356 13:30:44 -476.110482 18.462445 BFGS: 357 13:30:44 -476.596083 18.511362 BFGS: 358 13:30:44 -477.096464 18.555463 BFGS: 359 13:30:44 -477.611991 18.603667 BFGS: 360 13:30:44 -478.143212 18.641569 BFGS: 361 13:30:44 -478.689905 18.682175 BFGS: 362 13:30:44 -479.252682 18.719391 BFGS: 363 13:30:44 -479.831623 18.753718 BFGS: 364 13:30:45 -480.427139 18.776399 BFGS: 365 13:30:45 -481.040325 18.800996 BFGS: 366 13:30:45 -481.671394 18.828421 BFGS: 367 13:30:45 -482.319304 18.852068 BFGS: 368 13:30:45 -482.985287 18.862390 BFGS: 369 13:30:45 -483.669729 18.881228 BFGS: 370 13:30:45 -484.371993 18.897062 BFGS: 371 13:30:45 -485.092716 18.913193 BFGS: 372 13:30:46 -485.831954 18.923687 BFGS: 373 13:30:46 -486.589824 18.936562 BFGS: 374 13:30:46 -487.366801 18.940662 BFGS: 375 13:30:46 -488.162897 18.943728 BFGS: 376 13:30:46 -488.978263 18.942149 BFGS: 377 13:30:46 -489.812898 18.938356 BFGS: 378 13:30:47 -490.667119 18.932156 BFGS: 379 13:30:47 -491.541445 18.926223 BFGS: 380 13:30:47 -492.435916 18.904545 BFGS: 381 13:30:47 -493.350406 18.888879 BFGS: 382 13:30:47 -494.285449 19.101324 BFGS: 383 13:30:47 -495.241016 19.428412 BFGS: 384 13:30:47 -496.217398 19.759395 BFGS: 385 13:30:47 -497.215326 20.136113 BFGS: 386 13:30:47 -498.236729 20.475874 BFGS: 387 13:30:47 -499.279510 20.820784 BFGS: 388 13:30:47 -500.344155 21.193992 BFGS: 389 13:30:48 -501.432583 21.559484 BFGS: 390 13:30:48 -502.543647 21.917465 BFGS: 391 13:30:48 -503.677044 22.280578 BFGS: 392 13:30:48 -504.833266 22.652921 BFGS: 393 13:30:48 -506.012457 23.034480 BFGS: 394 13:30:48 -507.215140 23.410447 BFGS: 395 13:30:48 -508.441273 23.799553 BFGS: 396 13:30:48 -509.691421 24.184930 BFGS: 397 13:30:48 -510.965341 24.575016 BFGS: 398 13:30:48 -512.263929 24.989483 BFGS: 399 13:30:48 -513.587876 25.416732 BFGS: 400 13:30:48 -514.937819 25.850114 BFGS: 401 13:30:48 -516.313427 26.256999 BFGS: 402 13:30:48 -517.714077 26.678722 BFGS: 403 13:30:49 -519.140195 27.101141 BFGS: 404 13:30:49 -520.591979 27.530995 BFGS: 405 13:30:49 -522.069304 27.954238 BFGS: 406 13:30:49 -523.572478 28.388371 BFGS: 407 13:30:49 -525.101589 28.837520 BFGS: 408 13:30:49 -526.657324 29.276753 BFGS: 409 13:30:50 -528.239301 29.712537 BFGS: 410 13:30:50 -529.847181 30.172425 BFGS: 411 13:30:50 -531.481705 30.622283 BFGS: 412 13:30:50 -533.143046 31.077449 BFGS: 413 13:30:50 -534.830437 31.517912 BFGS: 414 13:30:50 -536.543575 31.972051 BFGS: 415 13:30:50 -538.282611 32.426561 BFGS: 416 13:30:50 -540.046853 32.863921 BFGS: 417 13:30:50 -541.835525 33.299036 BFGS: 418 13:30:50 -543.648124 33.737733 BFGS: 419 13:30:50 -545.484054 34.171509 BFGS: 420 13:30:51 -547.342702 34.609119 BFGS: 421 13:30:51 -549.223298 35.042376 BFGS: 422 13:30:51 -551.124786 35.446125 BFGS: 423 13:30:51 -553.046022 35.841156 BFGS: 424 13:30:51 -554.984855 36.223393 BFGS: 425 13:30:51 -556.941390 36.619378 BFGS: 426 13:30:51 -558.913025 36.992815 BFGS: 427 13:30:51 -560.900816 37.371555 BFGS: 428 13:30:52 -562.898975 37.684437 BFGS: 429 13:30:52 -564.911583 38.003022 BFGS: 430 13:30:52 -566.902116 38.321373 BFGS: 431 13:30:52 -568.931167 38.560759 BFGS: 432 13:30:52 -570.947758 38.793953 BFGS: 433 13:30:52 -572.958940 39.010150 BFGS: 434 13:30:52 -574.915093 39.207166 BFGS: 435 13:30:52 -576.960300 39.313446 BFGS: 436 13:30:52 -578.973101 39.393882 BFGS: 437 13:30:52 -580.970805 39.445292 BFGS: 438 13:30:52 -582.951284 39.433402 BFGS: 439 13:30:52 -584.913806 39.388367 BFGS: 440 13:30:52 -586.854227 39.280658 BFGS: 441 13:30:52 -588.770379 39.146215 BFGS: 442 13:30:52 -590.657877 38.933323 BFGS: 443 13:30:52 -592.515715 38.658217 BFGS: 444 13:30:53 -594.338558 38.325725 BFGS: 445 13:30:53 -596.123658 37.923430 BFGS: 446 13:30:53 -597.868650 37.456237 BFGS: 447 13:30:53 -599.570924 36.940215 BFGS: 448 13:30:53 -601.228215 36.347095 BFGS: 449 13:30:53 -602.837944 35.676851 BFGS: 450 13:30:54 -604.398363 34.938893 BFGS: 451 13:30:54 -605.907490 34.130636 BFGS: 452 13:30:54 -607.365153 33.288201 BFGS: 453 13:30:54 -608.768347 32.365305 BFGS: 454 13:30:55 -610.117100 31.356318 BFGS: 455 13:30:55 -611.411990 30.286005 BFGS: 456 13:30:55 -612.653302 29.156711 BFGS: 457 13:30:55 -613.842265 27.972729 BFGS: 458 13:30:55 -614.980654 26.738817 BFGS: 459 13:30:56 -616.070898 25.460624 BFGS: 460 13:30:56 -617.116673 24.160850 BFGS: 461 13:30:56 -618.120315 22.813090 BFGS: 462 13:30:56 -619.086460 21.441122 BFGS: 463 13:30:56 -620.021701 20.140706 BFGS: 464 13:30:56 -620.926868 18.743818 BFGS: 465 13:30:56 -621.809748 17.482191 BFGS: 466 13:30:57 -622.674481 17.982553 BFGS: 467 13:30:57 -623.527850 18.596186 BFGS: 468 13:30:57 -624.374314 19.257243 BFGS: 469 13:30:57 -625.219338 19.955663 BFGS: 470 13:30:57 -626.068897 20.688380 BFGS: 471 13:30:57 -626.927146 21.448233 BFGS: 472 13:30:57 -627.800551 22.227682 BFGS: 473 13:30:57 -628.688764 23.026267 BFGS: 474 13:30:57 -629.597371 23.837880 BFGS: 475 13:30:57 -630.529118 24.657018 BFGS: 476 13:30:58 -631.484828 25.479642 BFGS: 477 13:30:58 -632.467162 26.303998 BFGS: 478 13:30:58 -633.478492 27.125341 BFGS: 479 13:30:58 -634.513861 27.946064 BFGS: 480 13:30:58 -635.576655 28.758205 BFGS: 481 13:30:58 -636.663711 29.565979 BFGS: 482 13:30:58 -637.776399 30.358115 BFGS: 483 13:30:59 -638.914716 31.145375 BFGS: 484 13:30:59 -640.074348 31.913619 BFGS: 485 13:30:59 -641.257687 32.675684 BFGS: 486 13:30:59 -642.461110 33.403383 BFGS: 487 13:30:59 -643.687556 34.135915 BFGS: 488 13:30:59 -644.929238 34.811919 BFGS: 489 13:31:00 -646.193589 35.510239 BFGS: 490 13:31:00 -647.468426 36.123761 BFGS: 491 13:31:00 -648.767567 36.753426 BFGS: 492 13:31:00 -650.078695 37.306407 BFGS: 493 13:31:00 -651.409648 37.842239 BFGS: 494 13:31:00 -652.757478 38.304912 BFGS: 495 13:31:00 -654.125965 38.723357 BFGS: 496 13:31:00 -655.513507 39.059984 BFGS: 497 13:31:00 -656.921198 39.337626 BFGS: 498 13:31:01 -658.342678 39.515763 BFGS: 499 13:31:01 -659.786910 39.594219 BFGS: 500 13:31:01 -661.253364 39.541964 BFGS: 501 13:31:01 -662.741276 39.358055 BFGS: 502 13:31:01 -664.252026 38.999357 BFGS: 503 13:31:01 -665.791466 38.449455 BFGS: 504 13:31:01 -667.361093 37.654987 BFGS: 505 13:31:01 -668.969005 36.583898 BFGS: 506 13:31:01 -670.637231 35.118044 BFGS: 507 13:31:01 -672.410304 33.932910 BFGS: 508 13:31:01 -674.374837 35.330337 BFGS: 509 13:31:01 -676.529055 36.279450 BFGS: 510 13:31:02 -678.678090 36.712555 BFGS: 511 13:31:02 -681.167712 37.110585 BFGS: 512 13:31:02 -683.928538 36.398296 BFGS: 513 13:31:02 -687.158488 35.698931 BFGS: 514 13:31:02 -689.674215 34.552302 BFGS: 515 13:31:02 -691.741205 33.578216 BFGS: 516 13:31:02 -693.516904 32.636745 BFGS: 517 13:31:02 -695.121482 31.725324 BFGS: 518 13:31:02 -696.606591 30.815263 BFGS: 519 13:31:02 -697.990892 29.899480 BFGS: 520 13:31:02 -699.287833 28.965455 BFGS: 521 13:31:02 -700.505030 28.003316 BFGS: 522 13:31:02 -701.638004 27.010914 BFGS: 523 13:31:03 -702.691838 25.964928 BFGS: 524 13:31:03 -703.664495 24.857784 BFGS: 525 13:31:03 -704.551209 23.675727 BFGS: 526 13:31:03 -705.337629 22.634304 BFGS: 527 13:31:03 -706.024070 22.242641 BFGS: 528 13:31:03 -706.605700 21.802784 BFGS: 529 13:31:03 -707.074525 21.309377 BFGS: 530 13:31:04 -707.440888 20.699817 BFGS: 531 13:31:04 -707.745270 19.857540 BFGS: 532 13:31:04 -708.023134 19.013593 BFGS: 533 13:31:04 -708.448897 17.894995 BFGS: 534 13:31:04 -708.922288 19.552003 BFGS: 535 13:31:04 -709.423179 21.540315 BFGS: 536 13:31:05 -709.965981 22.838497 BFGS: 537 13:31:05 -710.608310 22.732965 BFGS: 538 13:31:05 -711.215007 20.767399 BFGS: 539 13:31:05 -711.739111 17.631876 BFGS: 540 13:31:05 -712.182464 13.943366 BFGS: 541 13:31:05 -712.444845 14.485666 BFGS: 542 13:31:06 -712.608511 14.762110 BFGS: 543 13:31:06 -712.836991 14.982074 BFGS: 544 13:31:06 -713.157857 14.917919 BFGS: 545 13:31:06 -714.166520 14.659176 BFGS: 546 13:31:06 -716.709022 14.034131 BFGS: 547 13:31:06 -718.910340 15.455898 BFGS: 548 13:31:06 -720.719059 16.126287 BFGS: 549 13:31:06 -722.446906 16.513246 BFGS: 550 13:31:06 -724.119483 16.689107 BFGS: 551 13:31:07 -725.772302 16.736082 BFGS: 552 13:31:07 -727.393481 16.687519 BFGS: 553 13:31:07 -728.997604 16.547867 BFGS: 554 13:31:07 -730.569369 16.304692 BFGS: 555 13:31:07 -732.112647 16.038372 BFGS: 556 13:31:07 -733.627787 15.642998 BFGS: 557 13:31:07 -735.107778 15.171168 BFGS: 558 13:31:07 -736.544680 14.604064 BFGS: 559 13:31:08 -737.932925 13.969761 BFGS: 560 13:31:08 -739.262777 13.219430 BFGS: 561 13:31:08 -740.525547 12.390891 BFGS: 562 13:31:08 -741.715247 11.510182 BFGS: 563 13:31:08 -742.825911 10.535349 BFGS: 564 13:31:08 -743.844294 10.366426 BFGS: 565 13:31:08 -744.773451 10.232972 BFGS: 566 13:31:09 -745.602298 10.080909 BFGS: 567 13:31:09 -746.327410 9.891283 BFGS: 568 13:31:09 -746.946779 9.679716 BFGS: 569 13:31:09 -747.460648 9.425657 BFGS: 570 13:31:09 -747.867071 9.127678 BFGS: 571 13:31:09 -748.172993 8.770522 BFGS: 572 13:31:09 -748.388274 8.337254 BFGS: 573 13:31:09 -748.510823 7.965367 BFGS: 574 13:31:09 -748.579324 7.712049 BFGS: 575 13:31:09 -748.632196 8.095895 BFGS: 576 13:31:10 -748.730993 9.072031 BFGS: 577 13:31:10 -748.903360 10.047238 BFGS: 578 13:31:10 -749.234951 10.435325 BFGS: 579 13:31:10 -749.706844 9.343058 BFGS: 580 13:31:10 -750.145400 6.259029 BFGS: 581 13:31:10 -750.342088 4.223911 BFGS: 582 13:31:10 -750.395449 4.660336 BFGS: 583 13:31:10 -750.412492 4.832905 BFGS: 584 13:31:10 -750.421132 4.874388 BFGS: 585 13:31:10 -750.427323 4.891033 BFGS: 586 13:31:10 -750.431332 4.893046 BFGS: 587 13:31:10 -750.433762 4.887331 BFGS: 588 13:31:10 -750.435202 4.878774 BFGS: 589 13:31:10 -750.436036 4.875658 BFGS: 590 13:31:11 -750.436491 4.871491 BFGS: 591 13:31:11 -750.436763 4.874165 BFGS: 592 13:31:11 -750.436894 4.879944 BFGS: 593 13:31:11 -750.436963 4.888066 BFGS: 594 13:31:11 -750.436990 4.892871 BFGS: 595 13:31:11 -750.437009 4.898697 BFGS: 596 13:31:11 -750.437012 4.898640 BFGS: 597 13:31:11 -750.437016 4.898165 BFGS: 598 13:31:11 -750.437023 4.897001 BFGS: 599 13:31:11 -750.437042 4.895014 BFGS: 600 13:31:11 -750.437097 4.892566 BFGS: 601 13:31:11 -750.437219 4.889587 BFGS: 602 13:31:12 -750.437387 4.887407 BFGS: 603 13:31:12 -750.457193 4.655095 BFGS: 604 13:31:12 -750.481383 4.483672 BFGS: 605 13:31:12 -750.570236 4.731793 BFGS: 606 13:31:12 -750.777971 6.833118 BFGS: 607 13:31:12 -751.322961 10.061304 BFGS: 608 13:31:12 -752.640766 14.465188 BFGS: 609 13:31:12 -754.325742 16.799115 BFGS: 610 13:31:12 -755.742165 16.434132 BFGS: 611 13:31:12 -756.752501 14.477081 BFGS: 612 13:31:12 -757.518815 11.755387 BFGS: 613 13:31:13 -758.050277 8.362844 BFGS: 614 13:31:13 -758.318162 6.246769 BFGS: 615 13:31:13 -758.345348 6.099508 BFGS: 616 13:31:13 -758.358044 5.966814 BFGS: 617 13:31:13 -758.363548 5.853484 BFGS: 618 13:31:13 -758.365930 5.762582 BFGS: 619 13:31:13 -758.366857 5.707940 BFGS: 620 13:31:13 -758.367156 5.660521 BFGS: 621 13:31:13 -758.367207 5.656415 BFGS: 622 13:31:13 -758.367309 5.648548 BFGS: 623 13:31:14 -758.367430 5.641957 BFGS: 624 13:31:14 -758.367842 5.627321 BFGS: 625 13:31:14 -758.368804 5.604990 BFGS: 626 13:31:14 -758.371427 5.566225 BFGS: 627 13:31:14 -758.378190 5.501371 BFGS: 628 13:31:14 -758.396039 5.393720 BFGS: 629 13:31:14 -758.442730 5.189574 BFGS: 630 13:31:14 -758.564127 4.829362 BFGS: 631 13:31:14 -758.857412 5.133950 BFGS: 632 13:31:15 -759.249955 5.721187 BFGS: 633 13:31:15 -759.736796 6.028262 BFGS: 634 13:31:15 -760.301817 6.096322 BFGS: 635 13:31:15 -760.920740 5.958110 BFGS: 636 13:31:15 -761.571229 5.635667 BFGS: 637 13:31:15 -762.225990 5.155786 BFGS: 638 13:31:15 -762.869472 4.504972 BFGS: 639 13:31:15 -763.468556 3.691839 BFGS: 640 13:31:15 -763.988009 2.695675 BFGS: 641 13:31:15 -764.372833 1.498322 BFGS: 642 13:31:16 -764.521055 0.553966 BFGS: 643 13:31:16 -764.527342 0.338349 BFGS: 644 13:31:16 -764.530095 0.169033 BFGS: 645 13:31:16 -764.530842 0.149220 BFGS: 646 13:31:16 -764.531029 0.132888 BFGS: 647 13:31:16 -764.531083 0.126531 BFGS: 648 13:31:16 -764.531090 0.129238 BFGS: 649 13:31:17 -764.531093 0.132388 BFGS: 650 13:31:17 -764.531095 0.134453 BFGS: 651 13:31:17 -764.531096 0.135410 BFGS: 652 13:31:17 -764.531097 0.136006 BFGS: 653 13:31:17 -764.531097 0.136199 BFGS: 654 13:31:17 -764.531097 0.136275 BFGS: 655 13:31:17 -764.531097 0.136260 BFGS: 656 13:31:17 -764.531097 0.136240 BFGS: 657 13:31:17 -764.531097 0.136226 BFGS: 658 13:31:17 -764.531097 0.136201 BFGS: 659 13:31:17 -764.531097 0.136189 BFGS: 660 13:31:18 -764.531097 0.136157 BFGS: 661 13:31:18 -764.531097 0.136115 BFGS: 662 13:31:18 -764.531098 0.136047 BFGS: 663 13:31:18 -764.531098 0.135942 BFGS: 664 13:31:18 -764.531100 0.135777 BFGS: 665 13:31:18 -764.531104 0.135517 BFGS: 666 13:31:18 -764.531115 0.135108 BFGS: 667 13:31:18 -764.531144 0.134475 BFGS: 668 13:31:18 -764.531220 0.144364 BFGS: 669 13:31:18 -764.531412 0.161250 BFGS: 670 13:31:18 -764.531883 0.185366 BFGS: 671 13:31:18 -764.532926 0.209483 BFGS: 672 13:31:18 -764.534769 0.205950 BFGS: 673 13:31:19 -764.536833 0.148316 BFGS: 674 13:31:19 -764.537871 0.066776 BFGS: 675 13:31:19 -764.538044 0.011698 BFGS: 676 13:31:19 -764.538055 0.000889 BFGS: 677 13:31:19 -764.538055 0.000400 BFGS: 678 13:31:19 -764.538055 0.000093 BFGS: 679 13:31:19 -764.538055 0.000019 BFGS: 680 13:31:19 -764.538055 0.000003 BFGS: 681 13:31:19 -764.538055 0.000001 BFGS: 682 13:31:19 -764.538055 0.000000 BFGS: 683 13:31:19 -764.538055 0.000000 BFGS: 684 13:31:20 -764.538055 0.000000 BFGS: 685 13:31:20 -764.538055 0.000000 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, 1.415780776102151e-34, 0.0], [-8.634463879444779e-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 -4.26309242e-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