element(s): ['Cl', 'F'] AFLOW prototype label: AB3_mP32_14_2e_6e 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: ['16.527', '0.27864101', '0.9660616', '151.5305', '0.3880282', '0.99836384', '0.26061872', '0.77383685', '0.40242903', '0.69353711', '0.19087194', '0.89359378', '0.066550978', '0.36680105', '0.25506557', '0.16449655', '0.4056596', '0.71173765', '0.35843066', '0.89415674', '0.48800096', '0.7224931', '0.86480358', '0.67578592', '0.83513801', '0.67879102', '0.11262006', '0.54209872'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'F', 'F', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0.6119718 0.99836384 0.12740948] [0.22616315 0.40242903 0.08029974] [0.80912806 0.89359378 0.12432096] [0.63319895 0.25506557 0.2023045 ] [0.5943404 0.71173765 0.04722894] [0.10584326 0.48800096 0.17166364] [0.13519642 0.67578592 0.02966557] [0.32120898 0.11262006 0.1366923 ]] spacegroup = 14 cell = [[8.0084, 0, 0], [0, 4.6051, 0], [2.866288435624, 0, 15.706710025139]] ========================================= Step Time Energy fmax BFGS: 0 15:43:00 -64.488343 4.384950 BFGS: 1 15:43:00 -67.960365 3.864310 BFGS: 2 15:43:00 -70.806704 3.981558 BFGS: 3 15:43:00 -73.414808 4.787343 BFGS: 4 15:43:00 -75.423163 3.974871 BFGS: 5 15:43:00 -75.966942 3.874532 BFGS: 6 15:43:00 -76.672579 2.385755 BFGS: 7 15:43:01 -77.812009 1.968297 BFGS: 8 15:43:01 -78.937907 2.721623 BFGS: 9 15:43:01 -80.527532 6.274429 BFGS: 10 15:43:01 -82.461407 8.326233 BFGS: 11 15:43:01 -85.034982 5.631686 BFGS: 12 15:43:02 -87.617134 3.590555 BFGS: 13 15:43:02 -90.184122 3.407987 BFGS: 14 15:43:02 -92.763673 3.752666 BFGS: 15 15:43:03 -95.315722 4.469284 BFGS: 16 15:43:03 -97.497947 4.824209 BFGS: 17 15:43:04 -99.371549 5.218336 BFGS: 18 15:43:04 -100.982793 4.880796 BFGS: 19 15:43:04 -102.027416 5.864223 BFGS: 20 15:43:05 -103.111322 6.946504 BFGS: 21 15:43:06 -104.954170 4.933686 BFGS: 22 15:43:06 -106.641490 4.955826 BFGS: 23 15:43:06 -108.331353 4.977389 BFGS: 24 15:43:07 -110.045384 5.002494 BFGS: 25 15:43:08 -111.787933 5.108305 BFGS: 26 15:43:08 -113.548301 5.529892 BFGS: 27 15:43:09 -115.306657 5.727431 BFGS: 28 15:43:09 -117.009818 5.792854 BFGS: 29 15:43:09 -118.572388 6.533889 BFGS: 30 15:43:10 -119.846626 7.142358 BFGS: 31 15:43:10 -120.867815 7.346747 BFGS: 32 15:43:11 -122.379545 7.325499 BFGS: 33 15:43:11 -123.862022 7.272751 BFGS: 34 15:43:12 -125.275329 7.203947 BFGS: 35 15:43:12 -126.751714 7.353475 BFGS: 36 15:43:12 -128.350823 8.312916 BFGS: 37 15:43:13 -130.125264 9.666253 BFGS: 38 15:43:13 -131.996540 11.305969 BFGS: 39 15:43:13 -133.890030 13.084444 BFGS: 40 15:43:14 -135.741239 14.905616 BFGS: 41 15:43:15 -137.607733 16.273091 BFGS: 42 15:43:15 -139.538822 16.835233 BFGS: 43 15:43:15 -141.764554 16.350688 BFGS: 44 15:43:16 -143.916211 15.238827 BFGS: 45 15:43:16 -146.224364 14.762112 BFGS: 46 15:43:16 -148.468370 14.495529 BFGS: 47 15:43:16 -150.694995 13.757315 BFGS: 48 15:43:17 -152.731922 12.708283 BFGS: 49 15:43:17 -154.587184 11.348342 BFGS: 50 15:43:17 -156.157251 10.869792 BFGS: 51 15:43:18 -157.503458 10.163082 BFGS: 52 15:43:18 -158.626358 9.733901 BFGS: 53 15:43:18 -159.650493 9.432219 BFGS: 54 15:43:19 -160.657370 9.232904 BFGS: 55 15:43:19 -161.667239 9.208724 BFGS: 56 15:43:20 -162.685504 9.302300 BFGS: 57 15:43:21 -163.699455 9.519796 BFGS: 58 15:43:21 -164.692266 9.800163 BFGS: 59 15:43:22 -165.644326 10.146030 BFGS: 60 15:43:22 -166.549391 10.487038 BFGS: 61 15:43:23 -167.400667 10.840745 BFGS: 62 15:43:23 -168.219574 11.095182 BFGS: 63 15:43:23 -169.005273 11.421709 BFGS: 64 15:43:23 -169.798169 11.523636 BFGS: 65 15:43:24 -170.570004 11.834438 BFGS: 66 15:43:24 -171.368405 11.756945 BFGS: 67 15:43:24 -172.139117 11.925208 BFGS: 68 15:43:25 -172.926877 11.574919 BFGS: 69 15:43:25 -173.669835 11.410918 BFGS: 70 15:43:25 -174.405687 10.818501 BFGS: 71 15:43:26 -175.102645 10.406454 BFGS: 72 15:43:26 -175.795123 9.809817 BFGS: 73 15:43:26 -176.470926 9.371868 BFGS: 74 15:43:27 -177.148204 8.879584 BFGS: 75 15:43:27 -177.820103 8.489766 BFGS: 76 15:43:27 -178.495327 8.089138 BFGS: 77 15:43:28 -179.169563 7.755880 BFGS: 78 15:43:28 -179.847520 7.423296 BFGS: 79 15:43:29 -180.525499 7.138908 BFGS: 80 15:43:29 -181.207121 6.860642 BFGS: 81 15:43:29 -181.890323 6.618476 BFGS: 82 15:43:30 -182.577376 6.386650 BFGS: 83 15:43:30 -183.266166 6.179977 BFGS: 84 15:43:31 -183.958092 6.012073 BFGS: 85 15:43:31 -184.648397 6.168691 BFGS: 86 15:43:32 -185.335957 6.325955 BFGS: 87 15:43:32 -185.978287 6.496533 BFGS: 88 15:43:32 -186.581892 6.617875 BFGS: 89 15:43:32 -187.205903 6.734016 BFGS: 90 15:43:32 -187.806616 6.852568 BFGS: 91 15:43:33 -188.412723 6.939048 BFGS: 92 15:43:33 -189.010519 7.035462 BFGS: 93 15:43:33 -189.613229 7.100759 BFGS: 94 15:43:33 -190.212553 7.170274 BFGS: 95 15:43:33 -190.814799 7.217269 BFGS: 96 15:43:34 -191.416724 7.259373 BFGS: 97 15:43:34 -192.020425 7.284402 BFGS: 98 15:43:35 -192.624196 7.301452 BFGS: 99 15:43:35 -193.231461 7.304576 BFGS: 100 15:43:35 -193.841361 7.297524 BFGS: 101 15:43:36 -194.455737 7.278205 BFGS: 102 15:43:37 -195.074180 7.250032 BFGS: 103 15:43:37 -195.697556 7.211107 BFGS: 104 15:43:38 -196.325905 7.163653 BFGS: 105 15:43:38 -196.959870 7.107155 BFGS: 106 15:43:38 -197.599666 7.042864 BFGS: 107 15:43:39 -198.245764 6.970827 BFGS: 108 15:43:39 -198.898430 6.891852 BFGS: 109 15:43:40 -199.558243 6.806204 BFGS: 110 15:43:40 -200.224964 6.715491 BFGS: 111 15:43:40 -200.899773 6.617470 BFGS: 112 15:43:40 -201.582275 6.515297 BFGS: 113 15:43:41 -202.273664 6.407401 BFGS: 114 15:43:41 -202.973971 6.295684 BFGS: 115 15:43:42 -203.684430 6.283054 BFGS: 116 15:43:42 -204.404811 6.372975 BFGS: 117 15:43:43 -205.136909 6.467286 BFGS: 118 15:43:43 -205.881525 6.558898 BFGS: 119 15:43:43 -206.640487 6.646654 BFGS: 120 15:43:43 -207.414445 6.724644 BFGS: 121 15:43:44 -208.203192 6.785926 BFGS: 122 15:43:44 -209.009306 6.811785 BFGS: 123 15:43:44 -209.829156 6.785061 BFGS: 124 15:43:44 -210.664286 6.670325 BFGS: 125 15:43:45 -211.500666 6.426832 BFGS: 126 15:43:45 -212.339810 6.004275 BFGS: 127 15:43:46 -213.138586 5.387772 BFGS: 128 15:43:46 -213.938333 5.996628 BFGS: 129 15:43:47 -214.639014 5.907528 BFGS: 130 15:43:47 -215.402389 6.696974 BFGS: 131 15:43:47 -216.085667 6.514506 BFGS: 132 15:43:48 -216.813132 6.614590 BFGS: 133 15:43:48 -217.544194 6.465585 BFGS: 134 15:43:49 -218.299150 6.333315 BFGS: 135 15:43:49 -219.071921 6.184386 BFGS: 136 15:43:49 -219.861128 6.079895 BFGS: 137 15:43:50 -220.658685 6.036949 BFGS: 138 15:43:50 -221.456077 6.210934 BFGS: 139 15:43:50 -222.280337 6.272177 BFGS: 140 15:43:51 -223.094964 6.512204 BFGS: 141 15:43:51 -223.863203 6.639058 BFGS: 142 15:43:51 -224.605829 6.708386 BFGS: 143 15:43:52 -225.339533 6.909539 BFGS: 144 15:43:52 -226.072678 7.285489 BFGS: 145 15:43:53 -226.797296 7.856735 BFGS: 146 15:43:53 -227.541322 8.556963 BFGS: 147 15:43:54 -228.307939 9.378347 BFGS: 148 15:43:54 -229.127586 10.251547 BFGS: 149 15:43:55 -229.949780 11.245857 BFGS: 150 15:43:55 -230.951803 12.129209 BFGS: 151 15:43:56 -231.806549 13.210503 BFGS: 152 15:43:56 -232.886568 13.993926 BFGS: 153 15:43:56 -233.939777 14.634585 BFGS: 154 15:43:56 -235.084925 14.936976 BFGS: 155 15:43:57 -236.171996 14.939033 BFGS: 156 15:43:57 -237.281921 14.721938 BFGS: 157 15:43:57 -238.343510 14.307315 BFGS: 158 15:43:58 -239.396640 13.878123 BFGS: 159 15:43:58 -240.414520 13.436478 BFGS: 160 15:43:59 -241.609309 12.924463 BFGS: 161 15:43:59 -243.383611 9.960332 BFGS: 162 15:44:00 -245.189867 8.976698 BFGS: 163 15:44:00 -246.914657 9.015636 BFGS: 164 15:44:00 -248.243610 8.817590 BFGS: 165 15:44:01 -248.776618 8.002567 BFGS: 166 15:44:01 -249.960853 7.455142 BFGS: 167 15:44:01 -250.801770 7.039151 BFGS: 168 15:44:02 -251.550865 6.718404 BFGS: 169 15:44:02 -252.243225 6.318645 BFGS: 170 15:44:02 -252.791131 6.198257 BFGS: 171 15:44:03 -253.267527 6.052487 BFGS: 172 15:44:03 -253.703617 6.006442 BFGS: 173 15:44:03 -254.136550 6.009876 BFGS: 174 15:44:04 -254.596396 5.994468 BFGS: 175 15:44:04 -255.062860 6.032933 BFGS: 176 15:44:04 -255.548320 6.105031 BFGS: 177 15:44:05 -256.034514 6.596281 BFGS: 178 15:44:05 -256.528368 7.054707 BFGS: 179 15:44:05 -257.018460 7.482891 BFGS: 180 15:44:05 -257.510024 7.885251 BFGS: 181 15:44:06 -257.994587 8.265778 BFGS: 182 15:44:06 -258.477683 8.626257 BFGS: 183 15:44:06 -258.952280 8.972282 BFGS: 184 15:44:06 -259.425054 9.302634 BFGS: 185 15:44:07 -259.889658 9.624083 BFGS: 186 15:44:07 -260.353888 9.932003 BFGS: 187 15:44:07 -260.810956 10.235224 BFGS: 188 15:44:07 -261.270317 10.524191 BFGS: 189 15:44:08 -261.722894 10.803700 BFGS: 190 15:44:08 -262.179628 11.063693 BFGS: 191 15:44:08 -262.628760 11.311412 BFGS: 192 15:44:08 -263.085422 11.523686 BFGS: 193 15:44:08 -263.536850 11.721410 BFGS: 194 15:44:09 -264.010417 11.865182 BFGS: 195 15:44:09 -264.493853 11.994247 BFGS: 196 15:44:09 -265.018975 12.058405 BFGS: 197 15:44:09 -265.562237 12.111833 BFGS: 198 15:44:09 -266.145598 12.110043 BFGS: 199 15:44:10 -266.746641 12.089233 BFGS: 200 15:44:10 -267.373769 12.031232 BFGS: 201 15:44:10 -268.017728 11.950749 BFGS: 202 15:44:11 -268.681415 11.844949 BFGS: 203 15:44:11 -269.363128 11.714032 BFGS: 204 15:44:11 -270.065211 11.562071 BFGS: 205 15:44:11 -270.790032 11.395476 BFGS: 206 15:44:12 -271.541919 11.212223 BFGS: 207 15:44:12 -272.324379 11.017993 BFGS: 208 15:44:12 -273.143300 10.813001 BFGS: 209 15:44:13 -274.003311 10.599768 BFGS: 210 15:44:13 -274.911475 10.751711 BFGS: 211 15:44:13 -275.869536 11.543235 BFGS: 212 15:44:14 -276.856565 12.245223 BFGS: 213 15:44:14 -277.845894 12.788776 BFGS: 214 15:44:14 -278.815561 13.115413 BFGS: 215 15:44:14 -279.756770 13.211003 BFGS: 216 15:44:14 -280.663812 13.118053 BFGS: 217 15:44:15 -281.539176 12.915247 BFGS: 218 15:44:15 -282.385726 12.675377 BFGS: 219 15:44:15 -283.209412 12.447724 BFGS: 220 15:44:15 -284.019384 12.264480 BFGS: 221 15:44:16 -284.823814 12.154978 BFGS: 222 15:44:16 -285.637060 12.149118 BFGS: 223 15:44:16 -286.499355 12.195803 BFGS: 224 15:44:16 -287.577647 11.219348 BFGS: 225 15:44:17 -288.661274 10.933449 BFGS: 226 15:44:17 -290.095116 10.431336 BFGS: 227 15:44:17 -291.605838 9.615862 BFGS: 228 15:44:17 -293.350463 9.014611 BFGS: 229 15:44:18 -294.899422 8.472994 BFGS: 230 15:44:18 -296.543947 7.820475 BFGS: 231 15:44:19 -298.062420 6.971795 BFGS: 232 15:44:19 -299.485961 6.105732 BFGS: 233 15:44:19 -300.732341 5.222275 BFGS: 234 15:44:20 -301.844509 4.650486 BFGS: 235 15:44:20 -302.812427 4.237975 BFGS: 236 15:44:21 -303.671552 4.297893 BFGS: 237 15:44:22 -304.419397 4.426882 BFGS: 238 15:44:23 -305.187281 4.753031 BFGS: 239 15:44:23 -305.886570 4.966379 BFGS: 240 15:44:23 -306.563298 5.269848 BFGS: 241 15:44:24 -307.063637 5.189775 BFGS: 242 15:44:24 -307.526075 5.341057 BFGS: 243 15:44:24 -307.911062 5.177191 BFGS: 244 15:44:25 -308.269031 5.305044 BFGS: 245 15:44:25 -308.604985 5.372555 BFGS: 246 15:44:25 -308.926154 5.370314 BFGS: 247 15:44:26 -309.235595 5.320549 BFGS: 248 15:44:26 -309.538413 5.235189 BFGS: 249 15:44:27 -309.836870 5.122032 BFGS: 250 15:44:27 -310.132367 4.987104 BFGS: 251 15:44:28 -310.427058 4.830748 BFGS: 252 15:44:28 -310.723192 4.654326 BFGS: 253 15:44:28 -311.022161 4.458886 BFGS: 254 15:44:28 -311.325392 4.245518 BFGS: 255 15:44:28 -311.634062 4.014945 BFGS: 256 15:44:29 -311.949375 3.993955 BFGS: 257 15:44:29 -312.273898 4.062438 BFGS: 258 15:44:30 -312.609114 4.354963 BFGS: 259 15:44:30 -312.957347 4.632484 BFGS: 260 15:44:30 -313.320350 4.895816 BFGS: 261 15:44:30 -313.700849 5.144121 BFGS: 262 15:44:30 -314.101078 5.377477 BFGS: 263 15:44:31 -314.523614 5.597766 BFGS: 264 15:44:31 -314.972185 5.803303 BFGS: 265 15:44:31 -315.449634 6.175720 BFGS: 266 15:44:31 -315.959534 6.824166 BFGS: 267 15:44:32 -316.504292 7.458010 BFGS: 268 15:44:32 -317.068412 8.047910 BFGS: 269 15:44:32 -317.645609 8.586574 BFGS: 270 15:44:33 -318.236998 9.074807 BFGS: 271 15:44:33 -318.842283 9.513716 BFGS: 272 15:44:33 -319.463004 9.907510 BFGS: 273 15:44:33 -320.098730 10.262598 BFGS: 274 15:44:34 -320.750154 10.578504 BFGS: 275 15:44:34 -321.414225 10.863899 BFGS: 276 15:44:35 -322.097177 11.107985 BFGS: 277 15:44:35 -322.784943 11.335136 BFGS: 278 15:44:35 -323.502551 11.491856 BFGS: 279 15:44:36 -324.198752 11.676097 BFGS: 280 15:44:36 -324.947797 11.711337 BFGS: 281 15:44:36 -325.653065 11.824707 BFGS: 282 15:44:36 -326.408254 11.751391 BFGS: 283 15:44:36 -327.144923 11.687808 BFGS: 284 15:44:36 -327.917570 11.434825 BFGS: 285 15:44:37 -328.694440 11.102115 BFGS: 286 15:44:37 -329.515274 10.517003 BFGS: 287 15:44:37 -330.400317 9.761606 BFGS: 288 15:44:37 -331.467004 9.238403 BFGS: 289 15:44:37 -332.852880 9.299454 BFGS: 290 15:44:38 -334.135069 8.706753 BFGS: 291 15:44:38 -335.260288 8.070863 BFGS: 292 15:44:38 -336.181250 7.565823 BFGS: 293 15:44:38 -336.922112 6.945823 BFGS: 294 15:44:38 -337.355114 6.109729 BFGS: 295 15:44:39 -337.781761 5.706071 BFGS: 296 15:44:39 -338.148260 5.241236 BFGS: 297 15:44:39 -338.505405 5.204516 BFGS: 298 15:44:40 -338.854057 5.412466 BFGS: 299 15:44:40 -339.192634 5.654993 BFGS: 300 15:44:40 -339.520602 5.851960 BFGS: 301 15:44:40 -339.832415 5.977982 BFGS: 302 15:44:40 -340.126171 6.253450 BFGS: 303 15:44:40 -340.401222 6.380023 BFGS: 304 15:44:40 -340.660005 6.361809 BFGS: 305 15:44:40 -340.904616 6.234418 BFGS: 306 15:44:41 -341.129572 6.043330 BFGS: 307 15:44:41 -341.342100 5.824039 BFGS: 308 15:44:41 -341.546609 5.603273 BFGS: 309 15:44:41 -341.745821 5.399968 BFGS: 310 15:44:41 -341.940810 5.220234 BFGS: 311 15:44:41 -342.131161 5.070909 BFGS: 312 15:44:41 -342.316665 4.950410 BFGS: 313 15:44:42 -342.496057 4.859281 BFGS: 314 15:44:42 -342.668845 4.795572 BFGS: 315 15:44:42 -342.834808 4.754505 BFGS: 316 15:44:42 -342.994122 4.734932 BFGS: 317 15:44:43 -343.147757 4.731135 BFGS: 318 15:44:43 -343.296637 4.739561 BFGS: 319 15:44:43 -343.441939 4.756201 BFGS: 320 15:44:43 -343.584819 4.778243 BFGS: 321 15:44:43 -343.726189 4.800467 BFGS: 322 15:44:44 -343.866726 4.821564 BFGS: 323 15:44:44 -344.007208 4.838561 BFGS: 324 15:44:44 -344.148253 4.848936 BFGS: 325 15:44:45 -344.290114 4.850887 BFGS: 326 15:44:45 -344.432931 4.844452 BFGS: 327 15:44:45 -344.576182 4.829175 BFGS: 328 15:44:46 -344.720849 4.804232 BFGS: 329 15:44:46 -344.865733 4.766544 BFGS: 330 15:44:46 -345.012272 4.716263 BFGS: 331 15:44:46 -345.159872 4.651861 BFGS: 332 15:44:47 -345.308402 4.574465 BFGS: 333 15:44:47 -345.456623 4.484075 BFGS: 334 15:44:47 -345.605163 4.383536 BFGS: 335 15:44:47 -345.753343 4.269342 BFGS: 336 15:44:48 -345.900523 4.145538 BFGS: 337 15:44:48 -346.046241 4.008336 BFGS: 338 15:44:49 -346.191385 3.864755 BFGS: 339 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25.085896 BFGS: 708 15:47:38 -514.390214 25.509511 BFGS: 709 15:47:38 -514.949089 25.935685 BFGS: 710 15:47:38 -515.508864 26.350628 BFGS: 711 15:47:39 -516.071579 26.753149 BFGS: 712 15:47:39 -516.637112 27.150808 BFGS: 713 15:47:40 -517.207254 27.523546 BFGS: 714 15:47:40 -517.782005 27.891278 BFGS: 715 15:47:40 -518.360892 28.245464 BFGS: 716 15:47:41 -518.943435 28.579762 BFGS: 717 15:47:41 -519.529718 28.899861 BFGS: 718 15:47:42 -520.118261 29.208759 BFGS: 719 15:47:43 -520.709609 29.492681 BFGS: 720 15:47:43 -521.303496 29.760034 BFGS: 721 15:47:43 -521.900804 30.006859 BFGS: 722 15:47:44 -522.501477 30.235165 BFGS: 723 15:47:44 -523.104567 30.436896 BFGS: 724 15:47:45 -523.710913 30.619111 BFGS: 725 15:47:45 -524.320163 30.780018 BFGS: 726 15:47:46 -524.931879 30.915881 BFGS: 727 15:47:46 -525.546995 31.023055 BFGS: 728 15:47:46 -526.164946 31.104737 BFGS: 729 15:47:46 -526.785025 31.157794 BFGS: 730 15:47:47 -527.405903 31.188816 BFGS: 731 15:47:48 -528.027693 31.182608 BFGS: 732 15:47:49 -528.648846 31.160012 BFGS: 733 15:47:49 -529.269405 31.097421 BFGS: 734 15:47:50 -529.889025 30.996620 BFGS: 735 15:47:51 -530.507220 30.866113 BFGS: 736 15:47:51 -531.121418 30.699984 BFGS: 737 15:47:52 -531.733253 30.504535 BFGS: 738 15:47:52 -532.339730 30.266611 BFGS: 739 15:47:53 -532.945135 29.993484 BFGS: 740 15:47:54 -533.544186 29.687754 BFGS: 741 15:47:54 -534.145988 29.341759 BFGS: 742 15:47:55 -534.739259 28.965127 BFGS: 743 15:47:55 -535.345983 28.524600 BFGS: 744 15:47:56 -535.926249 28.123162 BFGS: 745 15:47:56 -536.552365 27.583234 BFGS: 746 15:47:57 -537.186104 27.092115 BFGS: 747 15:47:57 -537.897165 26.493688 BFGS: 748 15:47:58 -538.642846 25.895150 BFGS: 749 15:47:58 -539.449202 25.240620 BFGS: 750 15:47:58 -540.317861 24.565504 BFGS: 751 15:47:59 -541.282860 23.835738 BFGS: 752 15:47:59 -542.349390 23.088245 BFGS: 753 15:48:00 -543.560703 22.293361 BFGS: 754 15:48:01 -544.921467 21.461734 BFGS: 755 15:48:01 -546.478385 20.561208 BFGS: 756 15:48:02 -548.228426 19.642651 BFGS: 757 15:48:03 -550.153454 18.665549 BFGS: 758 15:48:03 -552.276924 17.680699 BFGS: 759 15:48:04 -554.118821 17.143315 BFGS: 760 15:48:04 -556.111693 17.902090 BFGS: 761 15:48:05 -557.781410 18.492750 BFGS: 762 15:48:05 -559.588616 19.006206 BFGS: 763 15:48:06 -561.233496 19.406200 BFGS: 764 15:48:06 -562.957010 19.715434 BFGS: 765 15:48:06 -564.612454 19.930791 BFGS: 766 15:48:07 -566.306659 20.048047 BFGS: 767 15:48:08 -567.965553 20.077158 BFGS: 768 15:48:08 -569.639196 20.007549 BFGS: 769 15:48:09 -571.285481 19.859093 BFGS: 770 15:48:09 -572.934387 19.623355 BFGS: 771 15:48:10 -574.548954 19.308181 BFGS: 772 15:48:10 -576.143632 18.913625 BFGS: 773 15:48:11 -577.705677 18.444832 BFGS: 774 15:48:11 -579.245722 17.891244 BFGS: 775 15:48:11 -580.755073 17.255641 BFGS: 776 15:48:11 -582.234352 16.520133 BFGS: 777 15:48:12 -583.666563 15.700608 BFGS: 778 15:48:12 -585.058396 14.768243 BFGS: 779 15:48:13 -586.390860 13.748788 BFGS: 780 15:48:13 -587.668234 12.633370 BFGS: 781 15:48:13 -588.876017 11.446444 BFGS: 782 15:48:14 -590.025293 10.433539 BFGS: 783 15:48:14 -591.111295 10.086072 BFGS: 784 15:48:14 -592.151646 9.692829 BFGS: 785 15:48:14 -593.127405 9.282702 BFGS: 786 15:48:14 -594.078826 8.718983 BFGS: 787 15:48:15 -594.968446 8.099817 BFGS: 788 15:48:16 -595.907644 7.935485 BFGS: 789 15:48:16 -596.731795 7.576237 BFGS: 790 15:48:17 -597.368087 7.056329 BFGS: 791 15:48:18 -597.895483 6.174001 BFGS: 792 15:48:19 -598.231615 5.556521 BFGS: 793 15:48:19 -598.492156 4.996005 BFGS: 794 15:48:20 -598.723496 4.530619 BFGS: 795 15:48:21 -598.994286 4.505621 BFGS: 796 15:48:22 -599.389845 4.495758 BFGS: 797 15:48:22 -599.931699 4.684779 BFGS: 798 15:48:23 -600.402118 5.720923 BFGS: 799 15:48:24 -600.698831 6.135673 BFGS: 800 15:48:24 -601.075873 5.685078 BFGS: 801 15:48:24 -601.435443 4.585262 BFGS: 802 15:48:25 -601.714294 5.152910 BFGS: 803 15:48:25 -601.883642 5.316165 BFGS: 804 15:48:26 -602.022294 5.022252 BFGS: 805 15:48:27 -602.168150 4.660261 BFGS: 806 15:48:27 -602.331419 4.655123 BFGS: 807 15:48:28 -602.506004 4.839051 BFGS: 808 15:48:28 -602.693635 5.233228 BFGS: 809 15:48:29 -602.925653 5.576634 BFGS: 810 15:48:29 -603.216474 5.895664 BFGS: 811 15:48:30 -603.572812 6.173064 BFGS: 812 15:48:30 -603.993274 6.440243 BFGS: 813 15:48:31 -604.474497 6.675446 BFGS: 814 15:48:31 -605.010710 6.985405 BFGS: 815 15:48:32 -605.592009 7.255934 BFGS: 816 15:48:32 -606.208214 7.534064 BFGS: 817 15:48:32 -606.849758 7.771049 BFGS: 818 15:48:33 -607.508885 8.015461 BFGS: 819 15:48:33 -608.172391 8.220599 BFGS: 820 15:48:34 -608.830924 8.439297 BFGS: 821 15:48:34 -609.472726 8.624111 BFGS: 822 15:48:34 -610.090103 8.828001 BFGS: 823 15:48:34 -610.698135 9.033096 BFGS: 824 15:48:35 -611.290789 9.248842 BFGS: 825 15:48:35 -611.862895 9.445680 BFGS: 826 15:48:36 -612.407802 9.661684 BFGS: 827 15:48:36 -612.922890 9.840026 BFGS: 828 15:48:37 -613.404851 10.072694 BFGS: 829 15:48:38 -613.854828 10.216473 BFGS: 830 15:48:39 -614.270649 10.498895 BFGS: 831 15:48:39 -614.650252 10.552537 BFGS: 832 15:48:39 -614.997420 10.974904 BFGS: 833 15:48:40 -615.308815 10.813187 BFGS: 834 15:48:40 -615.592629 11.415258 BFGS: 835 15:48:41 -615.853733 11.159994 BFGS: 836 15:48:42 -616.112581 11.553074 BFGS: 837 15:48:42 -616.416698 11.388632 BFGS: 838 15:48:43 -616.812367 11.057877 BFGS: 839 15:48:43 -617.281229 11.024352 BFGS: 840 15:48:43 -617.619940 9.752431 BFGS: 841 15:48:44 -617.838982 9.564815 BFGS: 842 15:48:44 -618.033688 9.257593 BFGS: 843 15:48:45 -618.194194 9.158147 BFGS: 844 15:48:46 -618.341986 9.005795 BFGS: 845 15:48:47 -618.622420 8.898030 BFGS: 846 15:48:47 -618.964785 8.813012 BFGS: 847 15:48:48 -619.348918 9.067039 BFGS: 848 15:48:48 -619.653528 9.282954 BFGS: 849 15:48:49 -619.900453 9.564082 BFGS: 850 15:48:50 -620.090243 9.621521 BFGS: 851 15:48:50 -620.294951 9.618479 BFGS: 852 15:48:51 -620.483583 9.493910 BFGS: 853 15:48:51 -620.667383 9.070538 BFGS: 854 15:48:51 -620.854784 8.495343 BFGS: 855 15:48:52 -621.043151 8.090610 BFGS: 856 15:48:52 -621.209337 8.115133 BFGS: 857 15:48:52 -621.376511 8.388145 BFGS: 858 15:48:53 -621.548312 8.608839 BFGS: 859 15:48:53 -621.716162 8.753572 BFGS: 860 15:48:54 -621.864342 8.877074 BFGS: 861 15:48:54 -621.988175 9.155653 BFGS: 862 15:48:54 -622.085562 9.410590 BFGS: 863 15:48:55 -622.159761 9.616868 BFGS: 864 15:48:56 -622.207272 9.635993 BFGS: 865 15:48:56 -622.282779 9.504805 BFGS: 866 15:48:57 -622.347108 9.347080 BFGS: 867 15:48:58 -622.411957 9.212257 BFGS: 868 15:48:58 -622.472304 8.915440 BFGS: 869 15:48:59 -622.539410 8.696234 BFGS: 870 15:48:59 -622.603743 8.519024 BFGS: 871 15:49:00 -622.652253 8.309466 BFGS: 872 15:49:00 -622.680560 8.413798 BFGS: 873 15:49:01 -622.698708 8.488184 BFGS: 874 15:49:01 -622.715000 8.531531 BFGS: 875 15:49:02 -622.730355 8.518589 BFGS: 876 15:49:02 -622.740815 8.488299 BFGS: 877 15:49:02 -622.746748 8.427875 BFGS: 878 15:49:03 -622.750250 8.383407 BFGS: 879 15:49:04 -622.753103 8.303969 BFGS: 880 15:49:04 -622.756004 8.225568 BFGS: 881 15:49:05 -622.760354 8.102550 BFGS: 882 15:49:05 -622.766170 7.992633 BFGS: 883 15:49:06 -622.774827 7.917220 BFGS: 884 15:49:06 -622.784794 7.966480 BFGS: 885 15:49:06 -622.792588 8.146986 BFGS: 886 15:49:07 -622.795885 8.291326 BFGS: 887 15:49:08 -622.797442 8.368537 BFGS: 888 15:49:08 -622.798433 8.405964 BFGS: 889 15:49:09 -622.799172 8.419385 BFGS: 890 15:49:09 -622.799716 8.415142 BFGS: 891 15:49:10 -622.800166 8.399248 BFGS: 892 15:49:11 -622.800409 8.390684 BFGS: 893 15:49:11 -622.800753 8.370507 BFGS: 894 15:49:12 -622.800859 8.367691 BFGS: 895 15:49:12 -622.801772 8.354779 BFGS: 896 15:49:13 -622.803856 8.336147 BFGS: 897 15:49:14 -622.808041 8.313442 BFGS: 898 15:49:14 -622.819846 8.275459 BFGS: 899 15:49:15 -622.848057 8.221089 BFGS: 900 15:49:15 -622.915491 8.230275 BFGS: 901 15:49:16 -623.097538 8.190251 BFGS: 902 15:49:16 -623.430854 8.179376 BFGS: 903 15:49:17 -623.980420 8.127838 BFGS: 904 15:49:18 -624.882855 7.971747 BFGS: 905 15:49:18 -626.147608 7.643732 BFGS: 906 15:49:19 -627.658040 7.120025 BFGS: 907 15:49:20 -629.318058 6.461913 BFGS: 908 15:49:21 -631.087018 5.887499 BFGS: 909 15:49:21 -632.957109 5.502244 BFGS: 910 15:49:22 -634.712447 5.341367 BFGS: 911 15:49:22 -635.864448 5.366639 BFGS: 912 15:49:23 -636.894806 4.493117 BFGS: 913 15:49:23 -637.484569 4.468346 BFGS: 914 15:49:24 -638.318143 3.325055 BFGS: 915 15:49:24 -638.827414 2.177077 BFGS: 916 15:49:25 -639.093589 2.446309 BFGS: 917 15:49:26 -639.129478 2.503824 BFGS: 918 15:49:26 -639.135093 2.585930 BFGS: 919 15:49:26 -639.138129 2.619144 BFGS: 920 15:49:27 -639.139626 2.605020 BFGS: 921 15:49:27 -639.140619 2.622818 BFGS: 922 15:49:28 -639.140815 2.593552 BFGS: 923 15:49:28 -639.140962 2.581646 BFGS: 924 15:49:28 -639.140991 2.586329 BFGS: 925 15:49:29 -639.141003 2.589447 BFGS: 926 15:49:29 -639.141009 2.594323 BFGS: 927 15:49:29 -639.141012 2.595611 BFGS: 928 15:49:30 -639.141013 2.596445 BFGS: 929 15:49:31 -639.141014 2.595919 BFGS: 930 15:49:32 -639.141014 2.595585 BFGS: 931 15:49:32 -639.141014 2.594845 BFGS: 932 15:49:33 -639.141014 2.594813 BFGS: 933 15:49:33 -639.141014 2.594692 BFGS: 934 15:49:34 -639.141014 2.594655 BFGS: 935 15:49:35 -639.141014 2.594650 BFGS: 936 15:49:35 -639.141015 2.594709 BFGS: 937 15:49:36 -639.141015 2.594915 BFGS: 938 15:49:36 -639.141015 2.595323 BFGS: 939 15:49:37 -639.141017 2.596117 BFGS: 940 15:49:38 -639.141021 2.597502 BFGS: 941 15:49:38 -639.141030 2.599906 BFGS: 942 15:49:39 -639.141054 2.606306 BFGS: 943 15:49:40 -639.141101 2.609672 BFGS: 944 15:49:40 -639.141327 2.622088 BFGS: 945 15:49:41 -639.141816 2.636656 BFGS: 946 15:49:42 -639.143195 2.660531 BFGS: 947 15:49:42 -639.146670 2.689187 BFGS: 948 15:49:43 -639.155354 2.713487 BFGS: 949 15:49:43 -639.177856 2.694591 BFGS: 950 15:49:44 -639.228703 2.528740 BFGS: 951 15:49:44 -639.326432 2.019042 BFGS: 952 15:49:45 -639.449851 1.091308 BFGS: 953 15:49:45 -639.530558 0.604215 BFGS: 954 15:49:46 -639.553269 0.261265 BFGS: 955 15:49:47 -639.555736 0.244673 BFGS: 956 15:49:47 -639.555932 0.230997 BFGS: 957 15:49:47 -639.556010 0.222887 BFGS: 958 15:49:49 -639.556041 0.211060 BFGS: 959 15:49:49 -639.556050 0.209951 BFGS: 960 15:49:50 -639.556073 0.208432 BFGS: 961 15:49:50 -639.556095 0.208747 BFGS: 962 15:49:51 -639.556162 0.210330 BFGS: 963 15:49:51 -639.556296 0.212184 BFGS: 964 15:49:53 -639.556581 0.209257 BFGS: 965 15:49:53 -639.557377 0.204926 BFGS: 966 15:49:54 -639.558679 0.172405 BFGS: 967 15:49:54 -639.560560 0.139240 BFGS: 968 15:49:55 -639.561699 0.082158 BFGS: 969 15:49:55 -639.561985 0.020779 BFGS: 970 15:49:56 -639.562008 0.007545 BFGS: 971 15:49:56 -639.562009 0.005351 BFGS: 972 15:49:57 -639.562009 0.004788 BFGS: 973 15:49:57 -639.562009 0.004638 BFGS: 974 15:49:57 -639.562009 0.004656 BFGS: 975 15:49:57 -639.562009 0.004744 BFGS: 976 15:49:57 -639.562009 0.004770 BFGS: 977 15:49:58 -639.562009 0.004892 BFGS: 978 15:49:58 -639.562009 0.005004 BFGS: 979 15:49:58 -639.562009 0.005195 BFGS: 980 15:49:58 -639.562009 0.005418 BFGS: 981 15:49:59 -639.562009 0.005614 BFGS: 982 15:49:59 -639.562010 0.005477 BFGS: 983 15:49:59 -639.562011 0.004462 BFGS: 984 15:50:00 -639.562012 0.002442 BFGS: 985 15:50:00 -639.562012 0.000638 BFGS: 986 15:50:01 -639.562012 0.000111 BFGS: 987 15:50:01 -639.562012 0.000018 BFGS: 988 15:50:02 -639.562012 0.000001 BFGS: 989 15:50:03 -639.562012 0.000000 BFGS: 990 15:50:03 -639.562012 0.000000 BFGS: 991 15:50:03 -639.562012 0.000000 BFGS: 992 15:50:04 -639.562012 0.000000 Minimization converged after 992 steps. Maximum force component: 7.08829022631448e-09 eV/Angstrom Maximum stress component: 3.221640498934312e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[6.75064329e-01 1.00000000e+00 7.25996992e-02] [3.24935671e-01 5.00000000e-01 4.27400301e-01] [3.24935671e-01 3.57625587e-12 9.27400301e-01] [6.75064329e-01 5.00000000e-01 5.72599699e-01] [1.96779876e-01 5.00000000e-01 1.21604274e-01] [8.03220124e-01 4.09139389e-12 3.78395726e-01] [8.03220124e-01 5.00000000e-01 8.78395726e-01] [1.96779876e-01 1.00000000e+00 6.21604274e-01] [2.75024708e-01 8.00180015e-01 2.75650663e-01] [7.24975292e-01 3.00180015e-01 2.24349337e-01] [7.24975292e-01 1.99819985e-01 7.24349337e-01] [2.75024708e-01 6.99819985e-01 7.75650663e-01] [2.12187501e-01 3.83394671e-12 1.73105210e-01] [7.87812499e-01 5.00000000e-01 3.26894790e-01] [7.87812499e-01 1.00000000e+00 8.26894790e-01] [2.12187501e-01 5.00000000e-01 6.73105210e-01] [5.05193965e-01 5.00000000e-01 1.93493481e-01] [4.94806035e-01 1.00000000e+00 3.06506519e-01] [4.94806035e-01 5.00000000e-01 8.06506519e-01] [5.05193965e-01 4.12092582e-12 6.93493481e-01] [8.47769419e-01 5.00000000e-01 7.41372422e-02] [1.52230581e-01 4.00501854e-12 4.25862758e-01] [1.52230581e-01 5.00000000e-01 9.25862758e-01] [8.47769419e-01 1.00000000e+00 5.74137242e-01] [9.52909285e-01 1.00000000e+00 1.53644685e-01] [4.70907146e-02 5.00000000e-01 3.46355315e-01] [4.70907146e-02 8.74962925e-12 8.46355315e-01] [9.52909285e-01 5.00000000e-01 6.53644685e-01] [2.75024708e-01 1.99819985e-01 2.75650663e-01] [7.24975292e-01 6.99819985e-01 2.24349337e-01] [7.24975292e-01 8.00180015e-01 7.24349337e-01] [2.75024708e-01 3.00180015e-01 7.75650663e-01]] cellpar = Cell([[3.7225936414490644, 2.1404627709743437e-16, -0.30103245124456945], [-2.7700994755622258e-17, 2.8106710317513723, -3.945145474701774e-17], [4.7575273776969444, -7.463678452375128e-17, 6.134518464767906]]) forces = [[ 3.33327776e-09 5.99335854e-09 2.62718792e-09] [-3.33327776e-09 5.99335854e-09 -2.62718792e-09] [-3.33327776e-09 -5.99335854e-09 -2.62718792e-09] [ 3.33327776e-09 -5.99335854e-09 2.62718792e-09] [ 6.91703270e-09 -3.15363119e-09 3.60482460e-09] [-6.91703270e-09 -3.15363119e-09 -3.60482460e-09] [-6.91703270e-09 3.15363119e-09 -3.60482460e-09] [ 6.91703270e-09 3.15363119e-09 3.60482460e-09] [ 7.08829023e-09 -4.12716088e-09 -5.03343747e-09] [-7.08829023e-09 -4.12716088e-09 5.03343747e-09] [-7.08829023e-09 4.12716088e-09 5.03343747e-09] [ 7.08829023e-09 4.12716088e-09 -5.03343747e-09] [ 2.45071362e-10 3.01221394e-09 2.57790568e-09] [-2.45071362e-10 3.01221394e-09 -2.57790568e-09] [-2.45071362e-10 -3.01221394e-09 -2.57790568e-09] [ 2.45071362e-10 -3.01221394e-09 2.57790568e-09] [-2.45042596e-09 3.88340286e-09 3.19414842e-10] [ 2.45042596e-09 3.88340286e-09 -3.19414842e-10] [ 2.45042596e-09 -3.88340286e-09 -3.19414842e-10] [-2.45042596e-09 -3.88340286e-09 3.19414842e-10] [-3.22161642e-09 -4.01426464e-09 4.89557671e-09] [ 3.22161642e-09 -4.01426464e-09 -4.89557671e-09] [ 3.22161642e-09 4.01426464e-09 -4.89557671e-09] [-3.22161642e-09 4.01426464e-09 4.89557671e-09] [ 8.87811270e-10 3.85700955e-09 -1.87780530e-09] [-8.87811270e-10 3.85700955e-09 1.87780530e-09] [-8.87811270e-10 -3.85700955e-09 1.87780530e-09] [ 8.87811270e-10 -3.85700955e-09 -1.87780530e-09] [-3.16470672e-09 -6.37886343e-09 -6.11730278e-09] [ 3.16470672e-09 -6.37886343e-09 6.11730278e-09] [ 3.16470672e-09 6.37886343e-09 6.11730278e-09] [-3.16470672e-09 6.37886343e-09 -6.11730278e-09]] stress = [2.58632821e-10 1.34473577e-10 3.22164050e-10 1.88629886e-27 2.66983619e-11 2.21750327e-27] energy per atom = -19.98631287825866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_mP32_14_2e_6e, while relaxed is AB3_mC32_12_2i_4ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.