element(s): ['Cl', 'I', 'K'] AFLOW prototype label: A2BC_mP32_14_4e_2e_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: ['12.8331', '0.88369918', '0.97444889', '139.742', '0.35578221', '0.86375973', '0.92470558', '0.89931766', '0.17288936', '0.5636491', '0.67652742', '0.80794979', '0.41360955', '0.76275432', '0.0029464006', '0.84954048', '0.12814693', '0.019231017', '0.74410683', '0.71492834', '0.90317304', '0.6294716', '0.030556435', '0.69966161', '0.61954086', '0.53715281', '0.062553575', '0.22915174'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'K', 'K'] representative atom coordinates = [[0.64421779 0.86375973 0.43107663] [0.10068234 0.17288936 0.33566856] [0.32347258 0.80794979 0.26291787] [0.23724568 0.0029464 0.91321384] [0.87185307 0.01923102 0.3840401 ] [0.28507166 0.90317304 0.08545674] [0.96944356 0.69966161 0.41101558] [0.46284719 0.06255358 0.30800107]] spacegroup = 14 cell = [[8.7252, 0, 0], [0, 11.3406, 0], [3.886502310389, 0, 11.885921370737]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -157.026790 6.7427 BFGS: 1 16:06:57 -158.577586 6.7072 BFGS: 2 16:06:57 -160.033347 6.6605 BFGS: 3 16:06:58 -161.394780 6.6066 BFGS: 4 16:06:58 -162.668465 6.5472 BFGS: 5 16:06:58 -163.864974 6.4855 BFGS: 6 16:06:58 -164.996089 6.4243 BFGS: 7 16:06:58 -166.073348 6.3647 BFGS: 8 16:06:58 -167.106621 6.3081 BFGS: 9 16:06:58 -168.104870 6.2566 BFGS: 10 16:06:58 -169.075807 6.2070 BFGS: 11 16:06:58 -170.025458 6.1595 BFGS: 12 16:06:58 -170.958763 6.1154 BFGS: 13 16:06:58 -171.878918 6.0719 BFGS: 14 16:06:58 -172.788619 6.0313 BFGS: 15 16:06:58 -173.689940 5.9930 BFGS: 16 16:06:58 -174.584504 5.9563 BFGS: 17 16:06:58 -175.473614 5.9191 BFGS: 18 16:06:59 -176.358562 5.8848 BFGS: 19 16:06:59 -177.239523 5.8500 BFGS: 20 16:06:59 -178.116847 5.8148 BFGS: 21 16:06:59 -178.990929 5.7805 BFGS: 22 16:06:59 -179.862383 5.7477 BFGS: 23 16:06:59 -180.730831 5.7150 BFGS: 24 16:06:59 -181.596365 5.6820 BFGS: 25 16:06:59 -182.459046 5.6480 BFGS: 26 16:06:59 -183.318890 5.6141 BFGS: 27 16:07:00 -184.175878 5.5808 BFGS: 28 16:07:00 -185.029765 5.5466 BFGS: 29 16:07:00 -185.880488 5.5123 BFGS: 30 16:07:00 -186.727804 5.4803 BFGS: 31 16:07:00 -187.571359 5.4446 BFGS: 32 16:07:00 -188.411281 5.4093 BFGS: 33 16:07:00 -189.247130 5.3724 BFGS: 34 16:07:01 -190.078804 5.3348 BFGS: 35 16:07:01 -190.906205 5.2968 BFGS: 36 16:07:01 -191.729211 5.2588 BFGS: 37 16:07:01 -192.547592 5.2201 BFGS: 38 16:07:01 -193.361191 5.1791 BFGS: 39 16:07:01 -194.170169 5.1385 BFGS: 40 16:07:01 -194.974966 5.0966 BFGS: 41 16:07:01 -195.775215 5.0549 BFGS: 42 16:07:01 -196.570724 5.0098 BFGS: 43 16:07:01 -197.361326 4.9634 BFGS: 44 16:07:01 -198.147156 4.9180 BFGS: 45 16:07:01 -198.928158 4.8697 BFGS: 46 16:07:02 -199.704563 4.8195 BFGS: 47 16:07:02 -200.476616 4.7698 BFGS: 48 16:07:02 -201.244544 4.7204 BFGS: 49 16:07:02 -202.008398 4.6676 BFGS: 50 16:07:02 -202.768534 4.6120 BFGS: 51 16:07:02 -203.525470 4.5548 BFGS: 52 16:07:02 -204.279393 4.4985 BFGS: 53 16:07:02 -205.030587 4.4389 BFGS: 54 16:07:02 -205.779714 4.3784 BFGS: 55 16:07:02 -206.526934 4.3155 BFGS: 56 16:07:03 -207.272700 4.2523 BFGS: 57 16:07:03 -208.017451 4.1890 BFGS: 58 16:07:03 -208.761652 4.1215 BFGS: 59 16:07:03 -209.505904 4.0533 BFGS: 60 16:07:03 -210.250597 3.9833 BFGS: 61 16:07:04 -210.995887 3.9107 BFGS: 62 16:07:04 -211.742152 3.8369 BFGS: 63 16:07:04 -212.489743 3.7629 BFGS: 64 16:07:04 -213.239041 3.6861 BFGS: 65 16:07:04 -213.989997 3.6059 BFGS: 66 16:07:04 -214.742999 3.5219 BFGS: 67 16:07:04 -215.498544 3.4366 BFGS: 68 16:07:04 -216.256429 3.3471 BFGS: 69 16:07:05 -217.016593 3.2552 BFGS: 70 16:07:05 -217.779684 3.2516 BFGS: 71 16:07:05 -218.545200 3.2745 BFGS: 72 16:07:05 -219.313328 3.2975 BFGS: 73 16:07:05 -220.084071 3.3180 BFGS: 74 16:07:05 -220.857701 3.3378 BFGS: 75 16:07:05 -221.634434 3.3566 BFGS: 76 16:07:06 -222.414687 3.3750 BFGS: 77 16:07:06 -223.198852 3.3901 BFGS: 78 16:07:06 -223.986705 3.4048 BFGS: 79 16:07:06 -224.778596 3.4177 BFGS: 80 16:07:06 -225.574765 3.4300 BFGS: 81 16:07:06 -226.375760 3.4428 BFGS: 82 16:07:06 -227.181996 3.4519 BFGS: 83 16:07:07 -227.993820 3.4634 BFGS: 84 16:07:07 -228.811057 3.4708 BFGS: 85 16:07:07 -229.633993 3.5262 BFGS: 86 16:07:07 -230.463194 3.5783 BFGS: 87 16:07:07 -231.298635 3.6260 BFGS: 88 16:07:07 -232.140522 3.6684 BFGS: 89 16:07:07 -232.982590 3.7050 BFGS: 90 16:07:08 -233.823742 3.7354 BFGS: 91 16:07:08 -234.664246 3.7585 BFGS: 92 16:07:08 -235.504272 3.7733 BFGS: 93 16:07:09 -236.344149 3.7783 BFGS: 94 16:07:09 -237.183853 3.8347 BFGS: 95 16:07:09 -238.023670 3.9336 BFGS: 96 16:07:09 -238.863983 4.0248 BFGS: 97 16:07:09 -239.704450 4.1343 BFGS: 98 16:07:09 -240.545029 4.2233 BFGS: 99 16:07:09 -241.386140 4.3497 BFGS: 100 16:07:10 -242.227008 4.4368 BFGS: 101 16:07:10 -243.067660 4.5761 BFGS: 102 16:07:10 -243.908789 4.6688 BFGS: 103 16:07:10 -244.749701 4.8119 BFGS: 104 16:07:10 -245.590231 4.9969 BFGS: 105 16:07:11 -246.431155 5.3966 BFGS: 106 16:07:11 -247.272053 5.8025 BFGS: 107 16:07:11 -248.113113 6.2131 BFGS: 108 16:07:11 -248.952790 6.6307 BFGS: 109 16:07:11 -249.783901 7.0479 BFGS: 110 16:07:11 -250.606252 7.4674 BFGS: 111 16:07:11 -251.420073 7.8898 BFGS: 112 16:07:11 -252.226055 8.3116 BFGS: 113 16:07:12 -253.024957 8.7352 BFGS: 114 16:07:12 -253.818960 9.1498 BFGS: 115 16:07:12 -254.607253 9.5712 BFGS: 116 16:07:12 -255.390475 9.9877 BFGS: 117 16:07:12 -256.169477 10.4033 BFGS: 118 16:07:12 -256.945265 10.8150 BFGS: 119 16:07:12 -257.718378 11.2229 BFGS: 120 16:07:12 -258.488589 11.6291 BFGS: 121 16:07:13 -259.256358 12.0364 BFGS: 122 16:07:13 -260.021538 12.4398 BFGS: 123 16:07:13 -260.783897 12.8413 BFGS: 124 16:07:13 -261.542238 13.2422 BFGS: 125 16:07:13 -262.296197 13.6425 BFGS: 126 16:07:13 -263.044575 14.0422 BFGS: 127 16:07:13 -263.786284 14.4420 BFGS: 128 16:07:13 -264.519142 14.8418 BFGS: 129 16:07:13 -265.242242 15.2396 BFGS: 130 16:07:13 -265.952280 15.6413 BFGS: 131 16:07:14 -266.649967 16.0339 BFGS: 132 16:07:14 -267.332140 16.4377 BFGS: 133 16:07:14 -268.004047 16.8170 BFGS: 134 16:07:14 -268.663828 17.2112 BFGS: 135 16:07:14 -269.322002 17.5622 BFGS: 136 16:07:14 -269.978530 17.9357 BFGS: 137 16:07:14 -270.645584 18.2463 BFGS: 138 16:07:14 -271.322580 18.5675 BFGS: 139 16:07:15 -272.015208 18.8423 BFGS: 140 16:07:15 -272.721102 19.1131 BFGS: 141 16:07:15 -273.437992 19.3643 BFGS: 142 16:07:15 -274.162814 19.6080 BFGS: 143 16:07:15 -274.892946 19.8391 BFGS: 144 16:07:15 -275.626216 20.2701 BFGS: 145 16:07:15 -276.361728 20.7347 BFGS: 146 16:07:15 -277.097988 21.1769 BFGS: 147 16:07:15 -277.834807 21.5862 BFGS: 148 16:07:15 -278.571448 21.9632 BFGS: 149 16:07:15 -279.307141 22.2975 BFGS: 150 16:07:15 -280.042415 22.5899 BFGS: 151 16:07:15 -280.776593 22.8336 BFGS: 152 16:07:15 -281.510298 23.0254 BFGS: 153 16:07:15 -282.242995 23.1622 BFGS: 154 16:07:16 -282.976069 23.2467 BFGS: 155 16:07:16 -283.709724 23.2735 BFGS: 156 16:07:16 -284.447625 23.2523 BFGS: 157 16:07:16 -285.188543 23.1772 BFGS: 158 16:07:16 -285.937729 23.0646 BFGS: 159 16:07:16 -286.691351 22.9049 BFGS: 160 16:07:16 -287.457367 22.8511 BFGS: 161 16:07:16 -288.230375 22.9631 BFGS: 162 16:07:16 -289.019339 23.0694 BFGS: 163 16:07:16 -289.817946 23.1699 BFGS: 164 16:07:16 -290.632837 23.2791 BFGS: 165 16:07:16 -291.460854 23.3904 BFGS: 166 16:07:16 -292.306728 23.5125 BFGS: 167 16:07:16 -293.169447 23.6429 BFGS: 168 16:07:16 -294.052790 23.7876 BFGS: 169 16:07:16 -294.958124 23.9459 BFGS: 170 16:07:16 -295.892059 24.1227 BFGS: 171 16:07:16 -296.861019 24.3186 BFGS: 172 16:07:16 -297.880293 24.5353 BFGS: 173 16:07:16 -298.972343 24.7629 BFGS: 174 16:07:16 -300.174698 24.9907 BFGS: 175 16:07:16 -301.543819 25.1819 BFGS: 176 16:07:16 -303.152114 25.2890 BFGS: 177 16:07:16 -305.058963 25.2328 BFGS: 178 16:07:16 -307.263503 24.9690 BFGS: 179 16:07:16 -309.677312 24.5239 BFGS: 180 16:07:16 -312.171337 23.9478 BFGS: 181 16:07:16 -314.651285 23.3304 BFGS: 182 16:07:17 -317.080729 22.6900 BFGS: 183 16:07:17 -319.453378 22.0568 BFGS: 184 16:07:17 -321.772862 21.4159 BFGS: 185 16:07:17 -324.042572 20.9328 BFGS: 186 16:07:17 -326.272533 20.9099 BFGS: 187 16:07:17 -328.490300 20.8044 BFGS: 188 16:07:17 -330.724915 20.5716 BFGS: 189 16:07:17 -332.931969 20.1858 BFGS: 190 16:07:17 -334.988639 19.6964 BFGS: 191 16:07:17 -336.961974 19.1068 BFGS: 192 16:07:17 -338.869245 18.4734 BFGS: 193 16:07:17 -340.746104 17.7705 BFGS: 194 16:07:17 -342.580913 17.0776 BFGS: 195 16:07:17 -344.390900 16.3267 BFGS: 196 16:07:17 -346.114932 15.6293 BFGS: 197 16:07:17 -347.736632 14.9258 BFGS: 198 16:07:17 -349.281025 14.2694 BFGS: 199 16:07:17 -350.739477 13.6169 BFGS: 200 16:07:17 -352.129855 13.0086 BFGS: 201 16:07:17 -353.447803 12.4179 BFGS: 202 16:07:17 -354.705634 11.8581 BFGS: 203 16:07:18 -355.903993 11.3153 BFGS: 204 16:07:18 -357.051465 10.8028 BFGS: 205 16:07:18 -358.149531 10.3087 BFGS: 206 16:07:18 -359.205047 9.8430 BFGS: 207 16:07:18 -360.220517 9.3951 BFGS: 208 16:07:18 -361.200190 8.9667 BFGS: 209 16:07:18 -362.147144 8.5557 BFGS: 210 16:07:18 -363.064688 8.1626 BFGS: 211 16:07:18 -363.955585 7.7865 BFGS: 212 16:07:18 -364.822714 7.4293 BFGS: 213 16:07:18 -365.668282 7.0881 BFGS: 214 16:07:18 -366.494706 6.7600 BFGS: 215 16:07:18 -367.304142 6.4498 BFGS: 216 16:07:18 -368.098238 6.1526 BFGS: 217 16:07:18 -368.878876 5.8657 BFGS: 218 16:07:18 -369.647854 5.5925 BFGS: 219 16:07:18 -370.406574 5.3304 BFGS: 220 16:07:18 -371.156168 5.0776 BFGS: 221 16:07:19 -371.898341 4.8365 BFGS: 222 16:07:19 -372.633575 4.6035 BFGS: 223 16:07:19 -373.363122 4.3784 BFGS: 224 16:07:19 -374.087067 4.1599 BFGS: 225 16:07:19 -374.806050 4.0225 BFGS: 226 16:07:19 -375.520414 3.9787 BFGS: 227 16:07:19 -376.230273 3.9260 BFGS: 228 16:07:19 -376.935542 3.8714 BFGS: 229 16:07:19 -377.635377 3.8103 BFGS: 230 16:07:19 -378.330069 3.7765 BFGS: 231 16:07:19 -379.018889 3.7683 BFGS: 232 16:07:19 -379.701192 3.7538 BFGS: 233 16:07:19 -380.375755 3.7322 BFGS: 234 16:07:19 -381.041854 3.7031 BFGS: 235 16:07:19 -381.697918 3.6679 BFGS: 236 16:07:19 -382.342747 3.6242 BFGS: 237 16:07:19 -382.975076 3.7764 BFGS: 238 16:07:19 -383.593804 3.9549 BFGS: 239 16:07:20 -384.198233 4.1192 BFGS: 240 16:07:20 -384.786955 4.2706 BFGS: 241 16:07:20 -385.359271 4.4065 BFGS: 242 16:07:20 -385.914739 4.5273 BFGS: 243 16:07:20 -386.453026 4.6355 BFGS: 244 16:07:20 -386.974446 4.7268 BFGS: 245 16:07:20 -387.478495 4.8052 BFGS: 246 16:07:20 -387.965522 4.8709 BFGS: 247 16:07:20 -388.435838 4.9201 BFGS: 248 16:07:20 -388.889613 4.9541 BFGS: 249 16:07:20 -389.326357 4.9724 BFGS: 250 16:07:20 -389.746296 4.9770 BFGS: 251 16:07:20 -390.149242 4.9643 BFGS: 252 16:07:20 -390.535098 4.9395 BFGS: 253 16:07:20 -390.903736 4.8975 BFGS: 254 16:07:20 -391.255291 4.8402 BFGS: 255 16:07:20 -391.590732 4.7704 BFGS: 256 16:07:20 -391.911548 4.6897 BFGS: 257 16:07:20 -392.219648 4.5987 BFGS: 258 16:07:21 -392.517610 4.5032 BFGS: 259 16:07:21 -392.808332 4.4037 BFGS: 260 16:07:21 -393.094356 4.2984 BFGS: 261 16:07:21 -393.377465 4.1899 BFGS: 262 16:07:21 -393.659047 4.0766 BFGS: 263 16:07:21 -393.940171 3.9640 BFGS: 264 16:07:21 -394.220095 3.8441 BFGS: 265 16:07:21 -394.498978 3.7234 BFGS: 266 16:07:21 -394.775726 3.5969 BFGS: 267 16:07:21 -395.050401 3.4637 BFGS: 268 16:07:21 -395.322442 3.3297 BFGS: 269 16:07:21 -395.592565 3.1896 BFGS: 270 16:07:21 -395.861894 3.0447 BFGS: 271 16:07:21 -396.131483 2.8998 BFGS: 272 16:07:21 -396.402055 2.7481 BFGS: 273 16:07:21 -396.675561 2.5951 BFGS: 274 16:07:21 -396.952950 2.4765 BFGS: 275 16:07:21 -397.221634 2.4839 BFGS: 276 16:07:21 -397.481026 2.4782 BFGS: 277 16:07:21 -397.733142 2.4610 BFGS: 278 16:07:21 -397.979385 2.4341 BFGS: 279 16:07:21 -398.220809 2.3998 BFGS: 280 16:07:21 -398.457690 2.3595 BFGS: 281 16:07:21 -398.690797 2.3163 BFGS: 282 16:07:21 -398.920099 2.3021 BFGS: 283 16:07:22 -399.146450 2.5391 BFGS: 284 16:07:22 -399.369835 2.7777 BFGS: 285 16:07:22 -399.591137 3.0062 BFGS: 286 16:07:22 -399.810256 3.2345 BFGS: 287 16:07:22 -400.027978 3.4500 BFGS: 288 16:07:22 -400.244285 3.6645 BFGS: 289 16:07:22 -400.460338 3.8650 BFGS: 290 16:07:22 -400.675416 4.0658 BFGS: 291 16:07:22 -400.891089 4.2517 BFGS: 292 16:07:22 -401.106320 4.4383 BFGS: 293 16:07:22 -401.322393 4.6128 BFGS: 294 16:07:22 -401.538437 4.7845 BFGS: 295 16:07:22 -401.755675 4.9442 BFGS: 296 16:07:22 -401.973058 5.1022 BFGS: 297 16:07:22 -402.191648 5.2486 BFGS: 298 16:07:22 -402.410171 5.3940 BFGS: 299 16:07:22 -402.630029 5.5262 BFGS: 300 16:07:22 -402.850051 5.6543 BFGS: 301 16:07:22 -403.071112 5.7751 BFGS: 302 16:07:22 -403.292363 5.8875 BFGS: 303 16:07:22 -403.514245 5.9941 BFGS: 304 16:07:22 -403.736070 6.0917 BFGS: 305 16:07:22 -403.958555 6.1837 BFGS: 306 16:07:22 -404.180990 6.2655 BFGS: 307 16:07:23 -404.404131 6.3432 BFGS: 308 16:07:23 -404.626583 6.4091 BFGS: 309 16:07:23 -404.849944 6.4720 BFGS: 310 16:07:23 -405.073252 6.5228 BFGS: 311 16:07:23 -405.297200 6.5741 BFGS: 312 16:07:23 -405.521254 6.6120 BFGS: 313 16:07:23 -405.746268 6.6466 BFGS: 314 16:07:23 -405.971654 6.6688 BFGS: 315 16:07:23 -406.198592 6.6902 BFGS: 316 16:07:23 -406.426444 6.6996 BFGS: 317 16:07:23 -406.657129 6.7070 BFGS: 318 16:07:23 -406.890327 6.7050 BFGS: 319 16:07:23 -407.129167 6.7034 BFGS: 320 16:07:23 -407.375144 6.6886 BFGS: 321 16:07:23 -407.634896 6.6787 BFGS: 322 16:07:23 -407.914854 6.6508 BFGS: 323 16:07:23 -408.232431 6.6276 BFGS: 324 16:07:23 -408.605898 6.5834 BFGS: 325 16:07:23 -408.988189 6.5282 BFGS: 326 16:07:23 -409.341923 6.4503 BFGS: 327 16:07:23 -409.681284 6.3970 BFGS: 328 16:07:23 -410.025925 6.3378 BFGS: 329 16:07:23 -410.366272 6.3119 BFGS: 330 16:07:23 -410.716133 6.2731 BFGS: 331 16:07:23 -411.059948 6.2712 BFGS: 332 16:07:23 -411.414909 6.2484 BFGS: 333 16:07:24 -411.762112 6.2584 BFGS: 334 16:07:24 -412.122452 6.2374 BFGS: 335 16:07:24 -412.474550 6.2440 BFGS: 336 16:07:24 -412.840526 6.2108 BFGS: 337 16:07:24 -413.197947 6.1909 BFGS: 338 16:07:24 -413.567814 6.1185 BFGS: 339 16:07:24 -413.926581 6.0347 BFGS: 340 16:07:24 -414.297731 5.8730 BFGS: 341 16:07:24 -414.661021 5.6566 BFGS: 342 16:07:24 -415.071068 5.2684 BFGS: 343 16:07:24 -415.495843 4.8351 BFGS: 344 16:07:24 -416.006843 4.4540 BFGS: 345 16:07:24 -416.475364 4.1783 BFGS: 346 16:07:24 -416.936035 3.9342 BFGS: 347 16:07:24 -417.405480 3.6837 BFGS: 348 16:07:24 -417.876779 3.4402 BFGS: 349 16:07:24 -418.347355 3.4124 BFGS: 350 16:07:24 -418.811155 3.2906 BFGS: 351 16:07:24 -419.259895 3.0338 BFGS: 352 16:07:24 -419.692851 2.5875 BFGS: 353 16:07:24 -420.115042 2.3822 BFGS: 354 16:07:24 -420.523865 2.3739 BFGS: 355 16:07:24 -420.840161 2.4448 BFGS: 356 16:07:24 -421.149224 2.7857 BFGS: 357 16:07:24 -421.381660 2.7907 BFGS: 358 16:07:24 -421.626521 2.6875 BFGS: 359 16:07:25 -421.901810 2.3089 BFGS: 360 16:07:25 -422.146583 1.8646 BFGS: 361 16:07:25 -422.336354 1.4793 BFGS: 362 16:07:25 -422.499751 1.3067 BFGS: 363 16:07:25 -422.636439 1.1734 BFGS: 364 16:07:25 -422.753385 1.0508 BFGS: 365 16:07:25 -422.840033 1.1942 BFGS: 366 16:07:25 -422.901286 1.1854 BFGS: 367 16:07:25 -422.977608 1.0170 BFGS: 368 16:07:25 -423.028032 0.8503 BFGS: 369 16:07:25 -423.071064 1.0836 BFGS: 370 16:07:25 -423.116860 1.2296 BFGS: 371 16:07:25 -423.167969 1.2171 BFGS: 372 16:07:25 -423.202982 1.0218 BFGS: 373 16:07:25 -423.216580 0.8259 BFGS: 374 16:07:25 -423.221990 0.7143 BFGS: 375 16:07:25 -423.227407 0.6151 BFGS: 376 16:07:25 -423.235511 0.4886 BFGS: 377 16:07:25 -423.244169 0.4142 BFGS: 378 16:07:25 -423.251477 0.4208 BFGS: 379 16:07:25 -423.256762 0.4818 BFGS: 380 16:07:25 -423.261338 0.5328 BFGS: 381 16:07:25 -423.265776 0.5748 BFGS: 382 16:07:25 -423.270574 0.5997 BFGS: 383 16:07:25 -423.276054 0.6052 BFGS: 384 16:07:26 -423.282937 0.5951 BFGS: 385 16:07:26 -423.292289 0.5858 BFGS: 386 16:07:26 -423.305106 0.5972 BFGS: 387 16:07:26 -423.320849 0.6266 BFGS: 388 16:07:26 -423.336131 0.6400 BFGS: 389 16:07:26 -423.350489 0.6165 BFGS: 390 16:07:26 -423.365154 0.5682 BFGS: 391 16:07:26 -423.386281 0.5095 BFGS: 392 16:07:26 -423.408765 0.4796 BFGS: 393 16:07:26 -423.432921 0.4560 BFGS: 394 16:07:26 -423.458229 0.4710 BFGS: 395 16:07:26 -423.483754 0.4815 BFGS: 396 16:07:26 -423.508952 0.4757 BFGS: 397 16:07:26 -423.533003 0.4571 BFGS: 398 16:07:26 -423.555548 0.4231 BFGS: 399 16:07:26 -423.576546 0.3857 BFGS: 400 16:07:26 -423.595621 0.3383 BFGS: 401 16:07:26 -423.612440 0.3039 BFGS: 402 16:07:26 -423.627158 0.2703 BFGS: 403 16:07:26 -423.639745 0.2499 BFGS: 404 16:07:26 -423.650608 0.2471 BFGS: 405 16:07:26 -423.660069 0.2420 BFGS: 406 16:07:26 -423.667922 0.2366 BFGS: 407 16:07:26 -423.674975 0.2241 BFGS: 408 16:07:27 -423.681507 0.2142 BFGS: 409 16:07:27 -423.687964 0.2101 BFGS: 410 16:07:27 -423.694352 0.2067 BFGS: 411 16:07:27 -423.701895 0.2205 BFGS: 412 16:07:27 -423.708874 0.2556 BFGS: 413 16:07:27 -423.716569 0.2884 BFGS: 414 16:07:27 -423.724988 0.3216 BFGS: 415 16:07:27 -423.734442 0.3560 BFGS: 416 16:07:27 -423.746462 0.3925 BFGS: 417 16:07:27 -423.760446 0.4082 BFGS: 418 16:07:27 -423.779542 0.4975 BFGS: 419 16:07:27 -423.798989 0.5719 BFGS: 420 16:07:27 -423.826397 0.5317 BFGS: 421 16:07:27 -423.855112 0.6589 BFGS: 422 16:07:27 -423.883200 0.8084 BFGS: 423 16:07:27 -423.910322 0.9840 BFGS: 424 16:07:27 -423.935290 1.1886 BFGS: 425 16:07:27 -423.956157 1.4360 BFGS: 426 16:07:27 -423.972267 1.7609 BFGS: 427 16:07:27 -423.983566 1.8433 BFGS: 428 16:07:27 -424.020024 1.9626 BFGS: 429 16:07:27 -424.043099 1.9490 BFGS: 430 16:07:27 -424.062868 1.8485 BFGS: 431 16:07:27 -424.075630 1.6938 BFGS: 432 16:07:27 -424.082193 1.6251 BFGS: 433 16:07:27 -424.089328 1.6308 BFGS: 434 16:07:27 -424.094026 1.7315 BFGS: 435 16:07:27 -424.097945 1.8495 BFGS: 436 16:07:27 -424.100430 1.9235 BFGS: 437 16:07:27 -424.103034 1.9545 BFGS: 438 16:07:27 -424.106173 1.9428 BFGS: 439 16:07:28 -424.109503 1.8827 BFGS: 440 16:07:28 -424.111586 1.8226 BFGS: 441 16:07:28 -424.112515 1.7894 BFGS: 442 16:07:28 -424.113035 1.7846 BFGS: 443 16:07:28 -424.113481 1.7920 BFGS: 444 16:07:28 -424.113924 1.8032 BFGS: 445 16:07:28 -424.114408 1.8113 BFGS: 446 16:07:28 -424.114806 1.8078 BFGS: 447 16:07:28 -424.115243 1.7904 BFGS: 448 16:07:28 -424.115772 1.7633 BFGS: 449 16:07:28 -424.116393 1.7327 BFGS: 450 16:07:28 -424.116952 1.7194 BFGS: 451 16:07:28 -424.117374 1.7273 BFGS: 452 16:07:28 -424.117697 1.7503 BFGS: 453 16:07:28 -424.117952 1.7729 BFGS: 454 16:07:28 -424.118119 1.7857 BFGS: 455 16:07:28 -424.118212 1.7830 BFGS: 456 16:07:28 -424.118266 1.7762 BFGS: 457 16:07:28 -424.118301 1.7675 BFGS: 458 16:07:28 -424.118327 1.7628 BFGS: 459 16:07:28 -424.118351 1.7607 BFGS: 460 16:07:28 -424.118381 1.7624 BFGS: 461 16:07:28 -424.118437 1.7671 BFGS: 462 16:07:28 -424.118563 1.7774 BFGS: 463 16:07:28 -424.118865 1.7952 BFGS: 464 16:07:28 -424.119594 1.8249 BFGS: 465 16:07:28 -424.120766 1.8523 BFGS: 466 16:07:28 -424.122047 1.8686 BFGS: 467 16:07:28 -424.123430 1.8781 BFGS: 468 16:07:28 -424.124883 1.8828 BFGS: 469 16:07:28 -424.126370 1.8840 BFGS: 470 16:07:28 -424.127860 1.8826 BFGS: 471 16:07:28 -424.129321 1.8790 BFGS: 472 16:07:28 -424.130728 1.8739 BFGS: 473 16:07:28 -424.132057 1.8675 BFGS: 474 16:07:28 -424.133288 1.8602 BFGS: 475 16:07:28 -424.134405 1.8523 BFGS: 476 16:07:28 -424.135397 1.8438 BFGS: 477 16:07:28 -424.136256 1.8350 BFGS: 478 16:07:28 -424.136974 1.8260 BFGS: 479 16:07:29 -424.137549 1.8169 BFGS: 480 16:07:29 -424.137979 1.8077 BFGS: 481 16:07:29 -424.138263 1.7986 BFGS: 482 16:07:29 -424.138403 1.7897 BFGS: 483 16:07:29 -424.138421 1.7860 BFGS: 484 16:07:29 -424.138425 1.7855 BFGS: 485 16:07:29 -424.138439 1.7845 BFGS: 486 16:07:29 -424.138451 1.7848 BFGS: 487 16:07:29 -424.138486 1.7868 BFGS: 488 16:07:29 -424.138546 1.7907 BFGS: 489 16:07:29 -424.138685 1.7981 BFGS: 490 16:07:29 -424.138998 1.8101 BFGS: 491 16:07:29 -424.139770 1.8298 BFGS: 492 16:07:29 -424.141696 1.8608 BFGS: 493 16:07:29 -424.146607 1.9096 BFGS: 494 16:07:29 -424.159209 1.9855 BFGS: 495 16:07:29 -424.184890 2.0732 BFGS: 496 16:07:29 -424.230233 2.1650 BFGS: 497 16:07:29 -424.304076 2.2568 BFGS: 498 16:07:29 -424.405824 2.3118 BFGS: 499 16:07:29 -424.529065 2.3054 BFGS: 500 16:07:29 -424.669379 2.2361 BFGS: 501 16:07:29 -424.819122 2.1151 BFGS: 502 16:07:29 -424.971923 1.9490 BFGS: 503 16:07:29 -425.131752 1.7716 BFGS: 504 16:07:29 -425.269435 1.4744 BFGS: 505 16:07:29 -425.414077 1.4690 BFGS: 506 16:07:29 -425.547753 1.1465 BFGS: 507 16:07:29 -425.685070 0.8649 BFGS: 508 16:07:29 -425.824468 0.5494 BFGS: 509 16:07:29 -425.873632 0.2671 BFGS: 510 16:07:29 -425.874389 0.2506 BFGS: 511 16:07:29 -425.885574 0.0771 BFGS: 512 16:07:29 -425.886555 0.0348 BFGS: 513 16:07:29 -425.886723 0.0312 BFGS: 514 16:07:29 -425.886856 0.0108 BFGS: 515 16:07:29 -425.886882 0.0058 BFGS: 516 16:07:29 -425.886904 0.0041 BFGS: 517 16:07:29 -425.886909 0.0026 BFGS: 518 16:07:30 -425.886910 0.0015 BFGS: 519 16:07:30 -425.886910 0.0005 BFGS: 520 16:07:30 -425.886910 0.0002 BFGS: 521 16:07:30 -425.886910 0.0001 BFGS: 522 16:07:30 -425.886910 0.0000 BFGS: 523 16:07:30 -425.886910 0.0000 BFGS: 524 16:07:30 -425.886910 0.0000 BFGS: 525 16:07:30 -425.886910 0.0000 BFGS: 526 16:07:30 -425.886910 0.0000 BFGS: 527 16:07:30 -425.886910 0.0000 BFGS: 528 16:07:30 -425.886910 0.0000 BFGS: 529 16:07:30 -425.886910 0.0000 BFGS: 530 16:07:30 -425.886910 0.0000 BFGS: 531 16:07:30 -425.886910 0.0000 BFGS: 532 16:07:30 -425.886910 0.0000 Minimization converged after 532 steps. Maximum force component: 8.575173763913445e-09 eV/Angstrom Maximum stress component: 1.377886146619633e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[0.5832186 0.8781471 0.33036399] [0.4167814 0.3781471 0.16963601] [0.4167814 0.1218529 0.66963601] [0.5832186 0.6218529 0.83036399] [0.16041047 0.4905765 0.32605545] [0.83958953 0.9905765 0.17394455] [0.83958953 0.5094235 0.67394455] [0.16041047 0.0094235 0.82605545] [0.48473384 0.74493814 0.00393996] [0.51526616 0.24493814 0.49606004] [0.51526616 0.25506186 0.99606004] [0.48473384 0.75506186 0.50393996] [0.39371234 0.12401112 0.88593428] [0.60628766 0.62401112 0.61406572] [0.60628766 0.87598888 0.11406572] [0.39371234 0.37598888 0.38593428] [0.73489591 0.05109206 0.42906621] [0.26510409 0.55109206 0.07093379] [0.26510409 0.94890794 0.57093379] [0.73489591 0.44890794 0.92906621] [0.26111432 0.9388088 0.0345635 ] [0.73888568 0.4388088 0.4654365 ] [0.73888568 0.0611912 0.9654365 ] [0.26111432 0.5611912 0.5345635 ] [0.07916424 0.77852301 0.34730727] [0.92083576 0.27852301 0.15269273] [0.92083576 0.22147699 0.65269273] [0.07916424 0.72147699 0.84730727] [0.32317992 0.11187113 0.28628247] [0.67682008 0.61187113 0.21371753] [0.67682008 0.88812887 0.71371753] [0.32317992 0.38812887 0.78628247]] cellpar = Cell([[5.652599895094732, -3.064692417812454e-17, 0.6245247012256335], [-3.035664372156607e-17, 10.486570671130185, -4.197543213545558e-17], [2.6532104697166687, -6.135784810852107e-17, 9.23438205830551]]) forces = [[-5.45613733e-09 -7.81946813e-09 7.50657161e-09] [ 5.45613733e-09 -7.81946813e-09 -7.50657161e-09] [ 5.45613733e-09 7.81946813e-09 -7.50657161e-09] [-5.45613733e-09 7.81946813e-09 7.50657161e-09] [-8.57517376e-09 1.31023248e-09 5.08721715e-09] [ 8.57517376e-09 1.31023248e-09 -5.08721715e-09] [ 8.57517376e-09 -1.31023248e-09 -5.08721715e-09] [-8.57517376e-09 -1.31023248e-09 5.08721715e-09] [ 3.70127774e-09 -2.82980496e-09 -2.74522280e-09] [-3.70127774e-09 -2.82980496e-09 2.74522280e-09] [-3.70127774e-09 2.82980496e-09 2.74522280e-09] [ 3.70127774e-09 2.82980496e-09 -2.74522280e-09] [ 6.05263521e-09 1.00403035e-10 3.31326313e-09] [-6.05263521e-09 1.00403035e-10 -3.31326313e-09] [-6.05263521e-09 -1.00403035e-10 -3.31326313e-09] [ 6.05263521e-09 -1.00403035e-10 3.31326313e-09] [-7.76685161e-11 1.78391576e-09 2.70748003e-10] [ 7.76685161e-11 1.78391576e-09 -2.70748003e-10] [ 7.76685161e-11 -1.78391576e-09 -2.70748003e-10] [-7.76685161e-11 -1.78391576e-09 2.70748003e-10] [ 3.80454126e-09 -4.99142964e-10 2.79926149e-09] [-3.80454126e-09 -4.99142964e-10 -2.79926149e-09] [-3.80454126e-09 4.99142964e-10 -2.79926149e-09] [ 3.80454126e-09 4.99142964e-10 2.79926149e-09] [ 4.61558604e-09 -1.72782894e-09 9.95851488e-10] [-4.61558604e-09 -1.72782894e-09 -9.95851488e-10] [-4.61558604e-09 1.72782894e-09 -9.95851488e-10] [ 4.61558604e-09 1.72782894e-09 9.95851488e-10] [ 3.63297292e-09 -8.28232480e-10 3.27931916e-10] [-3.63297292e-09 -8.28232480e-10 -3.27931916e-10] [-3.63297292e-09 8.28232480e-10 -3.27931916e-10] [ 3.63297292e-09 8.28232480e-10 3.27931916e-10]] stress = [-3.75857360e-11 -1.37788615e-10 -9.72951771e-12 -2.93342216e-28 -3.02910109e-11 1.11759528e-27] energy per atom = -13.308965940033428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0