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 16:01:24 -157.026790 6.742677 BFGS: 1 16:01:24 -158.577586 6.707236 BFGS: 2 16:01:24 -160.033347 6.660494 BFGS: 3 16:01:24 -161.394780 6.606561 BFGS: 4 16:01:24 -162.668465 6.547211 BFGS: 5 16:01:24 -163.864974 6.485547 BFGS: 6 16:01:24 -164.996089 6.424321 BFGS: 7 16:01:24 -166.073348 6.364718 BFGS: 8 16:01:24 -167.106621 6.308093 BFGS: 9 16:01:24 -168.104870 6.256572 BFGS: 10 16:01:25 -169.075807 6.206960 BFGS: 11 16:01:25 -170.025458 6.159482 BFGS: 12 16:01:25 -170.958763 6.115377 BFGS: 13 16:01:25 -171.878918 6.071873 BFGS: 14 16:01:25 -172.788619 6.031282 BFGS: 15 16:01:25 -173.689940 5.993024 BFGS: 16 16:01:25 -174.584504 5.956336 BFGS: 17 16:01:25 -175.473614 5.919145 BFGS: 18 16:01:26 -176.358562 5.884771 BFGS: 19 16:01:26 -177.239523 5.849970 BFGS: 20 16:01:26 -178.116847 5.814818 BFGS: 21 16:01:26 -178.990929 5.780460 BFGS: 22 16:01:26 -179.862383 5.747688 BFGS: 23 16:01:26 -180.730831 5.715040 BFGS: 24 16:01:26 -181.596365 5.681951 BFGS: 25 16:01:26 -182.459046 5.648000 BFGS: 26 16:01:26 -183.318890 5.614099 BFGS: 27 16:01:26 -184.175878 5.580806 BFGS: 28 16:01:26 -185.029765 5.546591 BFGS: 29 16:01:27 -185.880488 5.512269 BFGS: 30 16:01:27 -186.727804 5.480302 BFGS: 31 16:01:27 -187.571359 5.444574 BFGS: 32 16:01:27 -188.411281 5.409300 BFGS: 33 16:01:27 -189.247130 5.372369 BFGS: 34 16:01:27 -190.078804 5.334778 BFGS: 35 16:01:27 -190.906205 5.296842 BFGS: 36 16:01:27 -191.729211 5.258837 BFGS: 37 16:01:27 -192.547592 5.220138 BFGS: 38 16:01:27 -193.361191 5.179119 BFGS: 39 16:01:27 -194.170169 5.138542 BFGS: 40 16:01:27 -194.974966 5.096639 BFGS: 41 16:01:28 -195.775215 5.054871 BFGS: 42 16:01:28 -196.570724 5.009845 BFGS: 43 16:01:28 -197.361326 4.963362 BFGS: 44 16:01:28 -198.147156 4.917997 BFGS: 45 16:01:28 -198.928158 4.869685 BFGS: 46 16:01:28 -199.704563 4.819524 BFGS: 47 16:01:28 -200.476616 4.769767 BFGS: 48 16:01:28 -201.244544 4.720387 BFGS: 49 16:01:28 -202.008398 4.667634 BFGS: 50 16:01:28 -202.768534 4.611962 BFGS: 51 16:01:28 -203.525470 4.554758 BFGS: 52 16:01:28 -204.279393 4.498480 BFGS: 53 16:01:28 -205.030587 4.438893 BFGS: 54 16:01:28 -205.779714 4.378394 BFGS: 55 16:01:28 -206.526934 4.315528 BFGS: 56 16:01:28 -207.272700 4.252346 BFGS: 57 16:01:28 -208.017451 4.188955 BFGS: 58 16:01:28 -208.761652 4.121540 BFGS: 59 16:01:28 -209.505904 4.053290 BFGS: 60 16:01:28 -210.250597 3.983305 BFGS: 61 16:01:28 -210.995887 3.910734 BFGS: 62 16:01:29 -211.742152 3.836941 BFGS: 63 16:01:29 -212.489743 3.762884 BFGS: 64 16:01:29 -213.239041 3.686105 BFGS: 65 16:01:29 -213.989997 3.605867 BFGS: 66 16:01:29 -214.742999 3.521922 BFGS: 67 16:01:29 -215.498544 3.436590 BFGS: 68 16:01:29 -216.256429 3.347116 BFGS: 69 16:01:29 -217.016593 3.255165 BFGS: 70 16:01:29 -217.779684 3.251649 BFGS: 71 16:01:29 -218.545200 3.274509 BFGS: 72 16:01:29 -219.313328 3.297540 BFGS: 73 16:01:29 -220.084071 3.318028 BFGS: 74 16:01:29 -220.857701 3.337808 BFGS: 75 16:01:29 -221.634434 3.356593 BFGS: 76 16:01:29 -222.414687 3.375007 BFGS: 77 16:01:29 -223.198852 3.390092 BFGS: 78 16:01:29 -223.986705 3.404785 BFGS: 79 16:01:29 -224.778596 3.417718 BFGS: 80 16:01:29 -225.574765 3.429999 BFGS: 81 16:01:29 -226.375760 3.442811 BFGS: 82 16:01:29 -227.181996 3.451890 BFGS: 83 16:01:29 -227.993820 3.463405 BFGS: 84 16:01:29 -228.811057 3.470793 BFGS: 85 16:01:29 -229.633993 3.526194 BFGS: 86 16:01:29 -230.463194 3.578314 BFGS: 87 16:01:29 -231.298635 3.626003 BFGS: 88 16:01:29 -232.140522 3.668428 BFGS: 89 16:01:29 -232.982590 3.705018 BFGS: 90 16:01:29 -233.823742 3.735351 BFGS: 91 16:01:29 -234.664246 3.758523 BFGS: 92 16:01:29 -235.504272 3.773308 BFGS: 93 16:01:30 -236.344149 3.778290 BFGS: 94 16:01:30 -237.183853 3.834713 BFGS: 95 16:01:30 -238.023670 3.933623 BFGS: 96 16:01:30 -238.863983 4.024836 BFGS: 97 16:01:30 -239.704450 4.134291 BFGS: 98 16:01:30 -240.545029 4.223322 BFGS: 99 16:01:30 -241.386140 4.349749 BFGS: 100 16:01:30 -242.227008 4.436759 BFGS: 101 16:01:30 -243.067660 4.576081 BFGS: 102 16:01:30 -243.908789 4.668795 BFGS: 103 16:01:30 -244.749701 4.811892 BFGS: 104 16:01:30 -245.590231 4.996917 BFGS: 105 16:01:30 -246.431155 5.396557 BFGS: 106 16:01:30 -247.272053 5.802473 BFGS: 107 16:01:30 -248.113113 6.213105 BFGS: 108 16:01:30 -248.952790 6.630668 BFGS: 109 16:01:30 -249.783901 7.047944 BFGS: 110 16:01:30 -250.606252 7.467445 BFGS: 111 16:01:30 -251.420073 7.889797 BFGS: 112 16:01:30 -252.226055 8.311634 BFGS: 113 16:01:30 -253.024957 8.735191 BFGS: 114 16:01:30 -253.818960 9.149811 BFGS: 115 16:01:30 -254.607253 9.571238 BFGS: 116 16:01:30 -255.390475 9.987656 BFGS: 117 16:01:30 -256.169477 10.403285 BFGS: 118 16:01:30 -256.945265 10.815026 BFGS: 119 16:01:30 -257.718378 11.222938 BFGS: 120 16:01:30 -258.488589 11.629080 BFGS: 121 16:01:30 -259.256358 12.036409 BFGS: 122 16:01:30 -260.021538 12.439762 BFGS: 123 16:01:30 -260.783897 12.841275 BFGS: 124 16:01:30 -261.542238 13.242169 BFGS: 125 16:01:30 -262.296197 13.642488 BFGS: 126 16:01:30 -263.044575 14.042219 BFGS: 127 16:01:30 -263.786284 14.441986 BFGS: 128 16:01:31 -264.519142 14.841840 BFGS: 129 16:01:31 -265.242242 15.239636 BFGS: 130 16:01:31 -265.952280 15.641332 BFGS: 131 16:01:31 -266.649967 16.033871 BFGS: 132 16:01:31 -267.332140 16.437708 BFGS: 133 16:01:31 -268.004047 16.816954 BFGS: 134 16:01:31 -268.663828 17.211232 BFGS: 135 16:01:31 -269.322002 17.562189 BFGS: 136 16:01:31 -269.978530 17.935675 BFGS: 137 16:01:31 -270.645584 18.246281 BFGS: 138 16:01:31 -271.322580 18.567524 BFGS: 139 16:01:31 -272.015208 18.842305 BFGS: 140 16:01:31 -272.721102 19.113098 BFGS: 141 16:01:31 -273.437992 19.364331 BFGS: 142 16:01:31 -274.162814 19.608044 BFGS: 143 16:01:31 -274.892946 19.839149 BFGS: 144 16:01:31 -275.626216 20.270138 BFGS: 145 16:01:31 -276.361728 20.734681 BFGS: 146 16:01:31 -277.097988 21.176888 BFGS: 147 16:01:32 -277.834807 21.586245 BFGS: 148 16:01:32 -278.571448 21.963239 BFGS: 149 16:01:32 -279.307141 22.297453 BFGS: 150 16:01:32 -280.042415 22.589863 BFGS: 151 16:01:32 -280.776593 22.833634 BFGS: 152 16:01:32 -281.510298 23.025366 BFGS: 153 16:01:32 -282.242995 23.162152 BFGS: 154 16:01:32 -282.976069 23.246694 BFGS: 155 16:01:32 -283.709724 23.273533 BFGS: 156 16:01:32 -284.447625 23.252281 BFGS: 157 16:01:32 -285.188543 23.177211 BFGS: 158 16:01:32 -285.937729 23.064553 BFGS: 159 16:01:32 -286.691351 22.904875 BFGS: 160 16:01:32 -287.457367 22.851138 BFGS: 161 16:01:32 -288.230375 22.963073 BFGS: 162 16:01:32 -289.019339 23.069381 BFGS: 163 16:01:32 -289.817946 23.169910 BFGS: 164 16:01:32 -290.632837 23.279063 BFGS: 165 16:01:32 -291.460854 23.390389 BFGS: 166 16:01:32 -292.306728 23.512462 BFGS: 167 16:01:32 -293.169447 23.642878 BFGS: 168 16:01:32 -294.052790 23.787616 BFGS: 169 16:01:32 -294.958124 23.945938 BFGS: 170 16:01:32 -295.892059 24.122722 BFGS: 171 16:01:32 -296.861019 24.318612 BFGS: 172 16:01:33 -297.880293 24.535261 BFGS: 173 16:01:33 -298.972343 24.762855 BFGS: 174 16:01:33 -300.174698 24.990723 BFGS: 175 16:01:33 -301.543819 25.181918 BFGS: 176 16:01:33 -303.152114 25.288965 BFGS: 177 16:01:33 -305.058963 25.232762 BFGS: 178 16:01:33 -307.263503 24.969010 BFGS: 179 16:01:33 -309.677312 24.523943 BFGS: 180 16:01:33 -312.171337 23.947811 BFGS: 181 16:01:33 -314.651285 23.330443 BFGS: 182 16:01:33 -317.080729 22.690001 BFGS: 183 16:01:33 -319.453378 22.056817 BFGS: 184 16:01:33 -321.772862 21.415900 BFGS: 185 16:01:33 -324.042572 20.932750 BFGS: 186 16:01:33 -326.272533 20.909950 BFGS: 187 16:01:33 -328.490300 20.804383 BFGS: 188 16:01:33 -330.724915 20.571550 BFGS: 189 16:01:34 -332.931969 20.185792 BFGS: 190 16:01:34 -334.988639 19.696359 BFGS: 191 16:01:34 -336.961974 19.106759 BFGS: 192 16:01:34 -338.869245 18.473358 BFGS: 193 16:01:34 -340.746104 17.770514 BFGS: 194 16:01:34 -342.580913 17.077649 BFGS: 195 16:01:34 -344.390900 16.326720 BFGS: 196 16:01:34 -346.114932 15.629322 BFGS: 197 16:01:34 -347.736632 14.925786 BFGS: 198 16:01:34 -349.281025 14.269432 BFGS: 199 16:01:34 -350.739477 13.616881 BFGS: 200 16:01:35 -352.129855 13.008638 BFGS: 201 16:01:35 -353.447803 12.417908 BFGS: 202 16:01:35 -354.705634 11.858072 BFGS: 203 16:01:35 -355.903993 11.315287 BFGS: 204 16:01:35 -357.051465 10.802840 BFGS: 205 16:01:36 -358.149531 10.308697 BFGS: 206 16:01:36 -359.205047 9.842962 BFGS: 207 16:01:36 -360.220517 9.395083 BFGS: 208 16:01:36 -361.200190 8.966664 BFGS: 209 16:01:36 -362.147144 8.555696 BFGS: 210 16:01:36 -363.064688 8.162610 BFGS: 211 16:01:37 -363.955585 7.786508 BFGS: 212 16:01:37 -364.822714 7.429321 BFGS: 213 16:01:37 -365.668282 7.088054 BFGS: 214 16:01:37 -366.494706 6.759986 BFGS: 215 16:01:37 -367.304142 6.449828 BFGS: 216 16:01:37 -368.098238 6.152604 BFGS: 217 16:01:37 -368.878876 5.865748 BFGS: 218 16:01:37 -369.647854 5.592452 BFGS: 219 16:01:37 -370.406574 5.330398 BFGS: 220 16:01:37 -371.156168 5.077604 BFGS: 221 16:01:38 -371.898341 4.836474 BFGS: 222 16:01:38 -372.633575 4.603547 BFGS: 223 16:01:38 -373.363122 4.378383 BFGS: 224 16:01:38 -374.087067 4.159919 BFGS: 225 16:01:38 -374.806050 4.022528 BFGS: 226 16:01:38 -375.520414 3.978710 BFGS: 227 16:01:38 -376.230273 3.926004 BFGS: 228 16:01:38 -376.935542 3.871376 BFGS: 229 16:01:38 -377.635377 3.810275 BFGS: 230 16:01:38 -378.330069 3.776514 BFGS: 231 16:01:39 -379.018889 3.768282 BFGS: 232 16:01:39 -379.701192 3.753754 BFGS: 233 16:01:39 -380.375755 3.732196 BFGS: 234 16:01:39 -381.041854 3.703065 BFGS: 235 16:01:39 -381.697918 3.667885 BFGS: 236 16:01:39 -382.342747 3.624175 BFGS: 237 16:01:40 -382.975076 3.776360 BFGS: 238 16:01:40 -383.593804 3.954915 BFGS: 239 16:01:40 -384.198233 4.119208 BFGS: 240 16:01:40 -384.786955 4.270559 BFGS: 241 16:01:40 -385.359271 4.406538 BFGS: 242 16:01:40 -385.914739 4.527297 BFGS: 243 16:01:41 -386.453026 4.635477 BFGS: 244 16:01:41 -386.974446 4.726823 BFGS: 245 16:01:41 -387.478495 4.805203 BFGS: 246 16:01:41 -387.965522 4.870914 BFGS: 247 16:01:41 -388.435838 4.920069 BFGS: 248 16:01:41 -388.889613 4.954059 BFGS: 249 16:01:41 -389.326357 4.972390 BFGS: 250 16:01:41 -389.746296 4.977037 BFGS: 251 16:01:41 -390.149242 4.964304 BFGS: 252 16:01:41 -390.535098 4.939547 BFGS: 253 16:01:41 -390.903736 4.897516 BFGS: 254 16:01:41 -391.255291 4.840246 BFGS: 255 16:01:42 -391.590732 4.770363 BFGS: 256 16:01:42 -391.911548 4.689745 BFGS: 257 16:01:42 -392.219648 4.598711 BFGS: 258 16:01:42 -392.517610 4.503154 BFGS: 259 16:01:42 -392.808332 4.403680 BFGS: 260 16:01:42 -393.094356 4.298442 BFGS: 261 16:01:43 -393.377465 4.189898 BFGS: 262 16:01:43 -393.659047 4.076604 BFGS: 263 16:01:43 -393.940171 3.964028 BFGS: 264 16:01:43 -394.220095 3.844134 BFGS: 265 16:01:44 -394.498978 3.723426 BFGS: 266 16:01:44 -394.775726 3.596928 BFGS: 267 16:01:44 -395.050401 3.463706 BFGS: 268 16:01:44 -395.322442 3.329661 BFGS: 269 16:01:44 -395.592565 3.189562 BFGS: 270 16:01:45 -395.861894 3.044677 BFGS: 271 16:01:45 -396.131483 2.899789 BFGS: 272 16:01:45 -396.402055 2.748139 BFGS: 273 16:01:45 -396.675561 2.595131 BFGS: 274 16:01:46 -396.952950 2.476483 BFGS: 275 16:01:46 -397.221634 2.483881 BFGS: 276 16:01:46 -397.481026 2.478225 BFGS: 277 16:01:46 -397.733142 2.460984 BFGS: 278 16:01:46 -397.979385 2.434143 BFGS: 279 16:01:46 -398.220809 2.399772 BFGS: 280 16:01:46 -398.457690 2.359550 BFGS: 281 16:01:46 -398.690797 2.316257 BFGS: 282 16:01:46 -398.920099 2.302092 BFGS: 283 16:01:46 -399.146450 2.539139 BFGS: 284 16:01:46 -399.369835 2.777692 BFGS: 285 16:01:46 -399.591137 3.006233 BFGS: 286 16:01:47 -399.810256 3.234494 BFGS: 287 16:01:47 -400.027978 3.450039 BFGS: 288 16:01:47 -400.244285 3.664484 BFGS: 289 16:01:47 -400.460338 3.865013 BFGS: 290 16:01:47 -400.675416 4.065786 BFGS: 291 16:01:47 -400.891089 4.251656 BFGS: 292 16:01:47 -401.106320 4.438280 BFGS: 293 16:01:47 -401.322393 4.612769 BFGS: 294 16:01:47 -401.538437 4.784543 BFGS: 295 16:01:47 -401.755675 4.944196 BFGS: 296 16:01:48 -401.973058 5.102178 BFGS: 297 16:01:48 -402.191648 5.248576 BFGS: 298 16:01:48 -402.410171 5.393960 BFGS: 299 16:01:48 -402.630029 5.526181 BFGS: 300 16:01:48 -402.850051 5.654314 BFGS: 301 16:01:48 -403.071112 5.775072 BFGS: 302 16:01:49 -403.292363 5.887541 BFGS: 303 16:01:49 -403.514245 5.994073 BFGS: 304 16:01:49 -403.736070 6.091689 BFGS: 305 16:01:49 -403.958555 6.183683 BFGS: 306 16:01:49 -404.180990 6.265484 BFGS: 307 16:01:49 -404.404131 6.343160 BFGS: 308 16:01:49 -404.626583 6.409062 BFGS: 309 16:01:49 -404.849944 6.472021 BFGS: 310 16:01:49 -405.073252 6.522848 BFGS: 311 16:01:49 -405.297200 6.574122 BFGS: 312 16:01:49 -405.521254 6.611987 BFGS: 313 16:01:49 -405.746268 6.646589 BFGS: 314 16:01:49 -405.971654 6.668806 BFGS: 315 16:01:49 -406.198592 6.690245 BFGS: 316 16:01:49 -406.426444 6.699561 BFGS: 317 16:01:49 -406.657129 6.706984 BFGS: 318 16:01:49 -406.890327 6.705029 BFGS: 319 16:01:50 -407.129167 6.703394 BFGS: 320 16:01:50 -407.375144 6.688594 BFGS: 321 16:01:50 -407.634896 6.678728 BFGS: 322 16:01:50 -407.914854 6.650795 BFGS: 323 16:01:50 -408.232431 6.627554 BFGS: 324 16:01:50 -408.605898 6.583403 BFGS: 325 16:01:50 -408.988189 6.528214 BFGS: 326 16:01:50 -409.341923 6.450320 BFGS: 327 16:01:50 -409.681284 6.397021 BFGS: 328 16:01:50 -410.025925 6.337795 BFGS: 329 16:01:50 -410.366272 6.311918 BFGS: 330 16:01:50 -410.716133 6.273058 BFGS: 331 16:01:50 -411.059948 6.271209 BFGS: 332 16:01:50 -411.414909 6.248362 BFGS: 333 16:01:50 -411.762112 6.258392 BFGS: 334 16:01:50 -412.122452 6.237401 BFGS: 335 16:01:50 -412.474550 6.244010 BFGS: 336 16:01:51 -412.840526 6.210840 BFGS: 337 16:01:51 -413.197947 6.190902 BFGS: 338 16:01:51 -413.567814 6.118480 BFGS: 339 16:01:51 -413.926581 6.034674 BFGS: 340 16:01:51 -414.297731 5.873048 BFGS: 341 16:01:51 -414.661021 5.656618 BFGS: 342 16:01:51 -415.071068 5.268374 BFGS: 343 16:01:51 -415.495843 4.835072 BFGS: 344 16:01:51 -416.006843 4.454010 BFGS: 345 16:01:51 -416.475364 4.178282 BFGS: 346 16:01:51 -416.936035 3.934248 BFGS: 347 16:01:51 -417.405480 3.683744 BFGS: 348 16:01:51 -417.876779 3.440247 BFGS: 349 16:01:51 -418.347355 3.412421 BFGS: 350 16:01:51 -418.811155 3.290633 BFGS: 351 16:01:51 -419.259895 3.033832 BFGS: 352 16:01:51 -419.692851 2.587494 BFGS: 353 16:01:51 -420.115042 2.382240 BFGS: 354 16:01:51 -420.523865 2.373936 BFGS: 355 16:01:51 -420.840161 2.444759 BFGS: 356 16:01:51 -421.149224 2.785687 BFGS: 357 16:01:52 -421.381660 2.790671 BFGS: 358 16:01:52 -421.626521 2.687543 BFGS: 359 16:01:52 -421.901810 2.308871 BFGS: 360 16:01:52 -422.146583 1.864616 BFGS: 361 16:01:52 -422.336354 1.479304 BFGS: 362 16:01:52 -422.499751 1.306747 BFGS: 363 16:01:52 -422.636439 1.173396 BFGS: 364 16:01:52 -422.753385 1.050793 BFGS: 365 16:01:52 -422.840033 1.194233 BFGS: 366 16:01:52 -422.901286 1.185398 BFGS: 367 16:01:52 -422.977608 1.016992 BFGS: 368 16:01:52 -423.028032 0.850267 BFGS: 369 16:01:52 -423.071064 1.083581 BFGS: 370 16:01:52 -423.116860 1.229560 BFGS: 371 16:01:52 -423.167969 1.217067 BFGS: 372 16:01:52 -423.202982 1.021796 BFGS: 373 16:01:52 -423.216580 0.825877 BFGS: 374 16:01:52 -423.221990 0.714340 BFGS: 375 16:01:52 -423.227407 0.615070 BFGS: 376 16:01:52 -423.235511 0.488616 BFGS: 377 16:01:52 -423.244169 0.414202 BFGS: 378 16:01:52 -423.251477 0.420809 BFGS: 379 16:01:53 -423.256762 0.481810 BFGS: 380 16:01:53 -423.261338 0.532796 BFGS: 381 16:01:53 -423.265776 0.574830 BFGS: 382 16:01:53 -423.270574 0.599704 BFGS: 383 16:01:53 -423.276054 0.605247 BFGS: 384 16:01:53 -423.282937 0.595131 BFGS: 385 16:01:53 -423.292289 0.585845 BFGS: 386 16:01:53 -423.305106 0.597237 BFGS: 387 16:01:53 -423.320849 0.626587 BFGS: 388 16:01:53 -423.336131 0.639989 BFGS: 389 16:01:53 -423.350489 0.616508 BFGS: 390 16:01:53 -423.365154 0.568218 BFGS: 391 16:01:53 -423.386281 0.509477 BFGS: 392 16:01:53 -423.408765 0.479648 BFGS: 393 16:01:53 -423.432921 0.455992 BFGS: 394 16:01:53 -423.458229 0.471009 BFGS: 395 16:01:53 -423.483754 0.481466 BFGS: 396 16:01:53 -423.508952 0.475698 BFGS: 397 16:01:53 -423.533003 0.457080 BFGS: 398 16:01:53 -423.555548 0.423077 BFGS: 399 16:01:53 -423.576546 0.385661 BFGS: 400 16:01:53 -423.595621 0.338323 BFGS: 401 16:01:53 -423.612440 0.303910 BFGS: 402 16:01:53 -423.627158 0.270284 BFGS: 403 16:01:54 -423.639745 0.249919 BFGS: 404 16:01:54 -423.650608 0.247125 BFGS: 405 16:01:54 -423.660069 0.242027 BFGS: 406 16:01:54 -423.667922 0.236592 BFGS: 407 16:01:54 -423.674975 0.224145 BFGS: 408 16:01:54 -423.681507 0.214191 BFGS: 409 16:01:54 -423.687964 0.210142 BFGS: 410 16:01:54 -423.694352 0.206713 BFGS: 411 16:01:54 -423.701895 0.220466 BFGS: 412 16:01:54 -423.708874 0.255633 BFGS: 413 16:01:54 -423.716569 0.288372 BFGS: 414 16:01:54 -423.724988 0.321610 BFGS: 415 16:01:54 -423.734442 0.355975 BFGS: 416 16:01:54 -423.746462 0.392511 BFGS: 417 16:01:54 -423.760446 0.408221 BFGS: 418 16:01:54 -423.779542 0.497487 BFGS: 419 16:01:54 -423.798989 0.571884 BFGS: 420 16:01:54 -423.826397 0.531650 BFGS: 421 16:01:55 -423.855112 0.658931 BFGS: 422 16:01:55 -423.883200 0.808409 BFGS: 423 16:01:55 -423.910322 0.984011 BFGS: 424 16:01:55 -423.935290 1.188637 BFGS: 425 16:01:55 -423.956158 1.436048 BFGS: 426 16:01:55 -423.972267 1.760876 BFGS: 427 16:01:55 -423.983566 1.843345 BFGS: 428 16:01:55 -424.020023 1.962558 BFGS: 429 16:01:55 -424.043098 1.948962 BFGS: 430 16:01:55 -424.062867 1.848508 BFGS: 431 16:01:55 -424.075629 1.693830 BFGS: 432 16:01:55 -424.082191 1.625083 BFGS: 433 16:01:55 -424.089326 1.630788 BFGS: 434 16:01:55 -424.094024 1.731488 BFGS: 435 16:01:55 -424.097943 1.849535 BFGS: 436 16:01:55 -424.100427 1.923459 BFGS: 437 16:01:55 -424.103032 1.954519 BFGS: 438 16:01:55 -424.106171 1.942788 BFGS: 439 16:01:55 -424.109501 1.882675 BFGS: 440 16:01:56 -424.111584 1.822562 BFGS: 441 16:01:56 -424.112512 1.789397 BFGS: 442 16:01:56 -424.113033 1.784647 BFGS: 443 16:01:56 -424.113478 1.792038 BFGS: 444 16:01:56 -424.113921 1.803205 BFGS: 445 16:01:56 -424.114406 1.811323 BFGS: 446 16:01:56 -424.114803 1.807764 BFGS: 447 16:01:56 -424.115241 1.790386 BFGS: 448 16:01:56 -424.115770 1.763330 BFGS: 449 16:01:56 -424.116390 1.732666 BFGS: 450 16:01:56 -424.116949 1.719437 BFGS: 451 16:01:56 -424.117371 1.727287 BFGS: 452 16:01:56 -424.117694 1.750310 BFGS: 453 16:01:56 -424.117950 1.772852 BFGS: 454 16:01:56 -424.118117 1.785692 BFGS: 455 16:01:56 -424.118209 1.783023 BFGS: 456 16:01:56 -424.118263 1.776210 BFGS: 457 16:01:56 -424.118299 1.767493 BFGS: 458 16:01:56 -424.118325 1.762845 BFGS: 459 16:01:56 -424.118349 1.760659 BFGS: 460 16:01:56 -424.118378 1.762412 BFGS: 461 16:01:56 -424.118434 1.767096 BFGS: 462 16:01:56 -424.118560 1.777410 BFGS: 463 16:01:56 -424.118863 1.795210 BFGS: 464 16:01:56 -424.119592 1.824927 BFGS: 465 16:01:56 -424.120764 1.852269 BFGS: 466 16:01:56 -424.122044 1.868638 BFGS: 467 16:01:56 -424.123428 1.878062 BFGS: 468 16:01:57 -424.124881 1.882776 BFGS: 469 16:01:57 -424.126368 1.883999 BFGS: 470 16:01:57 -424.127858 1.882556 BFGS: 471 16:01:57 -424.129319 1.879038 BFGS: 472 16:01:57 -424.130726 1.873908 BFGS: 473 16:01:57 -424.132055 1.867541 BFGS: 474 16:01:57 -424.133286 1.860241 BFGS: 475 16:01:57 -424.134403 1.852254 BFGS: 476 16:01:57 -424.135395 1.843779 BFGS: 477 16:01:57 -424.136254 1.834974 BFGS: 478 16:01:57 -424.136972 1.825966 BFGS: 479 16:01:57 -424.137548 1.816854 BFGS: 480 16:01:57 -424.137978 1.807721 BFGS: 481 16:01:57 -424.138262 1.798640 BFGS: 482 16:01:57 -424.138401 1.789689 BFGS: 483 16:01:57 -424.138420 1.785967 BFGS: 484 16:01:57 -424.138423 1.785506 BFGS: 485 16:01:57 -424.138437 1.784545 BFGS: 486 16:01:57 -424.138449 1.784794 BFGS: 487 16:01:57 -424.138485 1.786827 BFGS: 488 16:01:57 -424.138544 1.790665 BFGS: 489 16:01:57 -424.138683 1.798106 BFGS: 490 16:01:57 -424.138996 1.810125 BFGS: 491 16:01:57 -424.139769 1.829797 BFGS: 492 16:01:57 -424.141697 1.860831 BFGS: 493 16:01:57 -424.146612 1.909599 BFGS: 494 16:01:57 -424.159224 1.985541 BFGS: 495 16:01:57 -424.184925 2.073293 BFGS: 496 16:01:57 -424.230295 2.165152 BFGS: 497 16:01:57 -424.304172 2.256923 BFGS: 498 16:01:57 -424.405950 2.311842 BFGS: 499 16:01:57 -424.529214 2.305345 BFGS: 500 16:01:57 -424.669544 2.236027 BFGS: 501 16:01:57 -424.819299 2.114935 BFGS: 502 16:01:57 -424.972104 1.948744 BFGS: 503 16:01:57 -425.131949 1.771416 BFGS: 504 16:01:57 -425.269583 1.474034 BFGS: 505 16:01:58 -425.414246 1.468472 BFGS: 506 16:01:58 -425.547928 1.146101 BFGS: 507 16:01:58 -425.685259 0.864602 BFGS: 508 16:01:58 -425.824590 0.548862 BFGS: 509 16:01:58 -425.873671 0.267087 BFGS: 510 16:01:58 -425.874417 0.250429 BFGS: 511 16:01:58 -425.885577 0.077150 BFGS: 512 16:01:58 -425.886556 0.034825 BFGS: 513 16:01:58 -425.886724 0.031265 BFGS: 514 16:01:58 -425.886856 0.010788 BFGS: 515 16:01:58 -425.886882 0.005773 BFGS: 516 16:01:58 -425.886904 0.004097 BFGS: 517 16:01:58 -425.886909 0.002602 BFGS: 518 16:01:58 -425.886910 0.001470 BFGS: 519 16:01:58 -425.886910 0.000510 BFGS: 520 16:01:58 -425.886910 0.000173 BFGS: 521 16:01:58 -425.886910 0.000100 BFGS: 522 16:01:58 -425.886910 0.000034 BFGS: 523 16:01:58 -425.886910 0.000014 BFGS: 524 16:01:58 -425.886910 0.000006 BFGS: 525 16:01:58 -425.886910 0.000002 BFGS: 526 16:01:58 -425.886910 0.000000 BFGS: 527 16:01:58 -425.886910 0.000000 BFGS: 528 16:01:59 -425.886910 0.000000 BFGS: 529 16:01:59 -425.886910 0.000000 BFGS: 530 16:01:59 -425.886910 0.000000 BFGS: 531 16:01:59 -425.886910 0.000000 BFGS: 532 16:01:59 -425.886910 0.000000 Minimization converged after 532 steps. Maximum force component: 8.569797482841634e-09 eV/Angstrom Maximum stress component: 1.377031089620093e-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([[5.652596559472443, 2.895474491082199e-17, 0.6245548913492086], [2.2955386078395174e-17, 10.486570671130147, -3.4779784738755106e-17], [2.653161149503729, -1.671397503372463e-17, 9.23439622878143]]) forces = [[-5.45606614e-09 -7.82076863e-09 7.50197808e-09] [ 5.45606614e-09 -7.82076863e-09 -7.50197808e-09] [ 5.45606614e-09 7.82076863e-09 -7.50197808e-09] [-5.45606614e-09 7.82076863e-09 7.50197808e-09] [-8.56979748e-09 1.31223443e-09 5.09041254e-09] [ 8.56979748e-09 1.31223443e-09 -5.09041254e-09] [ 8.56979748e-09 -1.31223443e-09 -5.09041254e-09] [-8.56979748e-09 -1.31223443e-09 5.09041254e-09] [ 3.69949969e-09 -2.82826387e-09 -2.74563351e-09] [-3.69949969e-09 -2.82826387e-09 2.74563351e-09] [-3.69949969e-09 2.82826387e-09 2.74563351e-09] [ 3.69949969e-09 2.82826387e-09 -2.74563351e-09] [ 6.04677966e-09 9.94735500e-11 3.31274292e-09] [-6.04677966e-09 9.94735500e-11 -3.31274292e-09] [-6.04677966e-09 -9.94735500e-11 -3.31274292e-09] [ 6.04677966e-09 -9.94735500e-11 3.31274292e-09] [-7.63461851e-11 1.78271865e-09 2.73476095e-10] [ 7.63461851e-11 1.78271865e-09 -2.73476095e-10] [ 7.63461851e-11 -1.78271865e-09 -2.73476095e-10] [-7.63461851e-11 -1.78271865e-09 2.73476095e-10] [ 3.80093572e-09 -4.93391545e-10 2.79806497e-09] [-3.80093572e-09 -4.93391545e-10 -2.79806497e-09] [-3.80093572e-09 4.93391545e-10 -2.79806497e-09] [ 3.80093572e-09 4.93391545e-10 2.79806497e-09] [ 4.61666524e-09 -1.72719671e-09 9.96349112e-10] [-4.61666524e-09 -1.72719671e-09 -9.96349112e-10] [-4.61666524e-09 1.72719671e-09 -9.96349112e-10] [ 4.61666524e-09 1.72719671e-09 9.96349112e-10] [ 3.63443136e-09 -8.26174672e-10 3.29407438e-10] [-3.63443136e-09 -8.26174672e-10 -3.29407438e-10] [-3.63443136e-09 8.26174672e-10 -3.29407438e-10] [ 3.63443136e-09 8.26174672e-10 3.29407438e-10]] stress = [-3.75069469e-11 -1.37703109e-10 -9.76957588e-12 2.21681878e-28 -3.02521593e-11 -8.44734635e-28] energy per atom = -13.308965940033405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0