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 09:09:26 -64.488343 4.3849 BFGS: 1 09:09:26 -67.960365 3.8643 BFGS: 2 09:09:26 -70.806704 3.9816 BFGS: 3 09:09:26 -73.414808 4.7873 BFGS: 4 09:09:26 -75.423163 3.9749 BFGS: 5 09:09:27 -75.966942 3.8745 BFGS: 6 09:09:27 -76.672579 2.3858 BFGS: 7 09:09:27 -77.812009 1.9683 BFGS: 8 09:09:27 -78.937907 2.7216 BFGS: 9 09:09:27 -80.527532 6.2744 BFGS: 10 09:09:27 -82.461407 8.3262 BFGS: 11 09:09:27 -85.034982 5.6317 BFGS: 12 09:09:27 -87.617134 3.5906 BFGS: 13 09:09:27 -90.184122 3.4080 BFGS: 14 09:09:28 -92.763673 3.7527 BFGS: 15 09:09:28 -95.315722 4.4693 BFGS: 16 09:09:28 -97.497947 4.8242 BFGS: 17 09:09:28 -99.371549 5.2183 BFGS: 18 09:09:28 -100.982793 4.8808 BFGS: 19 09:09:28 -102.027416 5.8642 BFGS: 20 09:09:28 -103.111322 6.9465 BFGS: 21 09:09:28 -104.954170 4.9337 BFGS: 22 09:09:28 -106.641490 4.9558 BFGS: 23 09:09:28 -108.331353 4.9774 BFGS: 24 09:09:28 -110.045384 5.0025 BFGS: 25 09:09:29 -111.787933 5.1083 BFGS: 26 09:09:29 -113.548301 5.5299 BFGS: 27 09:09:29 -115.306657 5.7274 BFGS: 28 09:09:29 -117.009818 5.7929 BFGS: 29 09:09:29 -118.572388 6.5339 BFGS: 30 09:09:29 -119.846626 7.1424 BFGS: 31 09:09:29 -120.867815 7.3467 BFGS: 32 09:09:29 -122.379545 7.3255 BFGS: 33 09:09:29 -123.862022 7.2728 BFGS: 34 09:09:29 -125.275329 7.2039 BFGS: 35 09:09:29 -126.751714 7.3535 BFGS: 36 09:09:29 -128.350823 8.3129 BFGS: 37 09:09:29 -130.125264 9.6663 BFGS: 38 09:09:30 -131.996540 11.3060 BFGS: 39 09:09:30 -133.890030 13.0844 BFGS: 40 09:09:30 -135.741239 14.9056 BFGS: 41 09:09:30 -137.607733 16.2731 BFGS: 42 09:09:30 -139.538822 16.8352 BFGS: 43 09:09:30 -141.764554 16.3507 BFGS: 44 09:09:30 -143.916211 15.2388 BFGS: 45 09:09:30 -146.224364 14.7621 BFGS: 46 09:09:30 -148.468370 14.4955 BFGS: 47 09:09:30 -150.694995 13.7573 BFGS: 48 09:09:30 -152.731922 12.7083 BFGS: 49 09:09:31 -154.587184 11.3483 BFGS: 50 09:09:31 -156.157251 10.8698 BFGS: 51 09:09:31 -157.503458 10.1631 BFGS: 52 09:09:31 -158.626358 9.7339 BFGS: 53 09:09:31 -159.650493 9.4322 BFGS: 54 09:09:31 -160.657370 9.2329 BFGS: 55 09:09:31 -161.667239 9.2087 BFGS: 56 09:09:31 -162.685504 9.3023 BFGS: 57 09:09:32 -163.699455 9.5198 BFGS: 58 09:09:32 -164.692266 9.8002 BFGS: 59 09:09:32 -165.644326 10.1460 BFGS: 60 09:09:32 -166.549391 10.4870 BFGS: 61 09:09:32 -167.400667 10.8407 BFGS: 62 09:09:32 -168.219574 11.0952 BFGS: 63 09:09:32 -169.005273 11.4217 BFGS: 64 09:09:33 -169.798169 11.5236 BFGS: 65 09:09:33 -170.570004 11.8344 BFGS: 66 09:09:33 -171.368405 11.7569 BFGS: 67 09:09:33 -172.139117 11.9252 BFGS: 68 09:09:33 -172.926877 11.5749 BFGS: 69 09:09:33 -173.669835 11.4109 BFGS: 70 09:09:33 -174.405687 10.8185 BFGS: 71 09:09:34 -175.102645 10.4065 BFGS: 72 09:09:34 -175.795123 9.8098 BFGS: 73 09:09:34 -176.470926 9.3719 BFGS: 74 09:09:34 -177.148204 8.8796 BFGS: 75 09:09:34 -177.820103 8.4898 BFGS: 76 09:09:34 -178.495327 8.0891 BFGS: 77 09:09:34 -179.169563 7.7559 BFGS: 78 09:09:34 -179.847520 7.4233 BFGS: 79 09:09:35 -180.525499 7.1389 BFGS: 80 09:09:35 -181.207121 6.8606 BFGS: 81 09:09:35 -181.890323 6.6185 BFGS: 82 09:09:35 -182.577376 6.3867 BFGS: 83 09:09:35 -183.266166 6.1800 BFGS: 84 09:09:35 -183.958092 6.0121 BFGS: 85 09:09:36 -184.648397 6.1687 BFGS: 86 09:09:36 -185.335957 6.3260 BFGS: 87 09:09:36 -185.978287 6.4965 BFGS: 88 09:09:36 -186.581892 6.6179 BFGS: 89 09:09:36 -187.205903 6.7340 BFGS: 90 09:09:36 -187.806616 6.8526 BFGS: 91 09:09:36 -188.412723 6.9390 BFGS: 92 09:09:37 -189.010519 7.0355 BFGS: 93 09:09:37 -189.613229 7.1008 BFGS: 94 09:09:37 -190.212553 7.1703 BFGS: 95 09:09:37 -190.814799 7.2173 BFGS: 96 09:09:37 -191.416724 7.2594 BFGS: 97 09:09:37 -192.020425 7.2844 BFGS: 98 09:09:37 -192.624196 7.3015 BFGS: 99 09:09:38 -193.231461 7.3046 BFGS: 100 09:09:38 -193.841361 7.2975 BFGS: 101 09:09:38 -194.455737 7.2782 BFGS: 102 09:09:38 -195.074180 7.2500 BFGS: 103 09:09:38 -195.697556 7.2111 BFGS: 104 09:09:38 -196.325905 7.1637 BFGS: 105 09:09:39 -196.959870 7.1072 BFGS: 106 09:09:39 -197.599666 7.0429 BFGS: 107 09:09:39 -198.245764 6.9708 BFGS: 108 09:09:39 -198.898430 6.8919 BFGS: 109 09:09:39 -199.558243 6.8062 BFGS: 110 09:09:40 -200.224964 6.7155 BFGS: 111 09:09:40 -200.899773 6.6175 BFGS: 112 09:09:40 -201.582275 6.5153 BFGS: 113 09:09:40 -202.273664 6.4074 BFGS: 114 09:09:40 -202.973971 6.2957 BFGS: 115 09:09:40 -203.684431 6.2831 BFGS: 116 09:09:40 -204.404811 6.3730 BFGS: 117 09:09:40 -205.136909 6.4673 BFGS: 118 09:09:41 -205.881525 6.5589 BFGS: 119 09:09:41 -206.640487 6.6467 BFGS: 120 09:09:41 -207.414445 6.7246 BFGS: 121 09:09:41 -208.203192 6.7859 BFGS: 122 09:09:41 -209.009306 6.8118 BFGS: 123 09:09:41 -209.829157 6.7851 BFGS: 124 09:09:41 -210.664286 6.6703 BFGS: 125 09:09:41 -211.500666 6.4268 BFGS: 126 09:09:42 -212.339810 6.0043 BFGS: 127 09:09:42 -213.138586 5.3878 BFGS: 128 09:09:42 -213.938333 5.9966 BFGS: 129 09:09:42 -214.639014 5.9075 BFGS: 130 09:09:42 -215.402389 6.6970 BFGS: 131 09:09:43 -216.085667 6.5145 BFGS: 132 09:09:43 -216.813132 6.6146 BFGS: 133 09:09:43 -217.544195 6.4656 BFGS: 134 09:09:43 -218.299150 6.3333 BFGS: 135 09:09:43 -219.071921 6.1844 BFGS: 136 09:09:43 -219.861129 6.0799 BFGS: 137 09:09:43 -220.658685 6.0369 BFGS: 138 09:09:43 -221.456077 6.2109 BFGS: 139 09:09:44 -222.280337 6.2722 BFGS: 140 09:09:44 -223.094964 6.5122 BFGS: 141 09:09:44 -223.863203 6.6391 BFGS: 142 09:09:44 -224.605829 6.7084 BFGS: 143 09:09:44 -225.339533 6.9095 BFGS: 144 09:09:44 -226.072678 7.2855 BFGS: 145 09:09:45 -226.797296 7.8567 BFGS: 146 09:09:45 -227.541322 8.5570 BFGS: 147 09:09:45 -228.307939 9.3783 BFGS: 148 09:09:45 -229.127585 10.2515 BFGS: 149 09:09:45 -229.949779 11.2459 BFGS: 150 09:09:45 -230.951801 12.1292 BFGS: 151 09:09:46 -231.806546 13.2105 BFGS: 152 09:09:46 -232.886565 13.9939 BFGS: 153 09:09:46 -233.939774 14.6346 BFGS: 154 09:09:46 -235.084922 14.9370 BFGS: 155 09:09:46 -236.171993 14.9390 BFGS: 156 09:09:46 -237.281918 14.7219 BFGS: 157 09:09:47 -238.343508 14.3073 BFGS: 158 09:09:47 -239.396637 13.8781 BFGS: 159 09:09:47 -240.414517 13.4365 BFGS: 160 09:09:47 -241.609308 12.9245 BFGS: 161 09:09:47 -243.383607 9.9603 BFGS: 162 09:09:47 -245.189859 8.9767 BFGS: 163 09:09:47 -246.914640 9.0157 BFGS: 164 09:09:48 -248.243570 8.8176 BFGS: 165 09:09:48 -248.776686 8.0026 BFGS: 166 09:09:48 -249.961022 7.4549 BFGS: 167 09:09:48 -250.802009 7.0388 BFGS: 168 09:09:48 -251.551112 6.7184 BFGS: 169 09:09:48 -252.243515 6.3183 BFGS: 170 09:09:48 -252.791410 6.1980 BFGS: 171 09:09:49 -253.267783 6.0523 BFGS: 172 09:09:49 -253.703873 6.0063 BFGS: 173 09:09:50 -254.136821 6.0098 BFGS: 174 09:09:50 -254.596686 5.9944 BFGS: 175 09:09:50 -255.063175 6.0329 BFGS: 176 09:09:50 -255.548660 6.1057 BFGS: 177 09:09:50 -256.034878 6.5969 BFGS: 178 09:09:51 -256.528756 7.0554 BFGS: 179 09:09:51 -257.018868 7.4835 BFGS: 180 09:09:51 -257.510452 7.8859 BFGS: 181 09:09:51 -257.995028 8.2664 BFGS: 182 09:09:52 -258.478137 8.6268 BFGS: 183 09:09:52 -258.952739 8.9728 BFGS: 184 09:09:52 -259.425520 9.3031 BFGS: 185 09:09:52 -259.890124 9.6246 BFGS: 186 09:09:52 -260.354358 9.9325 BFGS: 187 09:09:53 -260.811424 10.2356 BFGS: 188 09:09:53 -261.270792 10.5246 BFGS: 189 09:09:53 -261.723368 10.8041 BFGS: 190 09:09:53 -262.180112 11.0640 BFGS: 191 09:09:54 -262.629251 11.3117 BFGS: 192 09:09:54 -263.085932 11.5239 BFGS: 193 09:09:54 -263.537387 11.7216 BFGS: 194 09:09:54 -264.010997 11.8654 BFGS: 195 09:09:54 -264.494492 11.9944 BFGS: 196 09:09:55 -265.019663 12.0585 BFGS: 197 09:09:55 -265.562979 12.1119 BFGS: 198 09:09:55 -266.146367 12.1100 BFGS: 199 09:09:55 -266.747431 12.0892 BFGS: 200 09:09:55 -267.374559 12.0312 BFGS: 201 09:09:55 -268.018507 11.9507 BFGS: 202 09:09:56 -268.682174 11.8449 BFGS: 203 09:09:56 -269.363860 11.7140 BFGS: 204 09:09:56 -270.065912 11.5621 BFGS: 205 09:09:56 -270.790697 11.3955 BFGS: 206 09:09:56 -271.542545 11.2123 BFGS: 207 09:09:56 -272.324964 11.0181 BFGS: 208 09:09:57 -273.143844 10.8131 BFGS: 209 09:09:57 -274.003810 10.5999 BFGS: 210 09:09:57 -274.911925 10.7514 BFGS: 211 09:09:57 -275.869972 11.5430 BFGS: 212 09:09:57 -276.856979 12.2450 BFGS: 213 09:09:58 -277.846501 12.7887 BFGS: 214 09:09:58 -278.816329 13.1153 BFGS: 215 09:09:58 -279.757667 13.2108 BFGS: 216 09:09:58 -280.664809 13.1177 BFGS: 217 09:09:59 -281.540251 12.9148 BFGS: 218 09:09:59 -282.386864 12.6749 BFGS: 219 09:09:59 -283.210607 12.4473 BFGS: 220 09:10:00 -284.020635 12.2641 BFGS: 221 09:10:00 -284.825130 12.1548 BFGS: 222 09:10:00 -285.638460 12.1492 BFGS: 223 09:10:00 -286.500975 12.1957 BFGS: 224 09:10:01 -287.579594 11.2179 BFGS: 225 09:10:01 -288.663676 10.9309 BFGS: 226 09:10:01 -290.097706 10.4281 BFGS: 227 09:10:01 -291.606277 9.6176 BFGS: 228 09:10:02 -293.350652 9.0141 BFGS: 229 09:10:02 -294.899510 8.4717 BFGS: 230 09:10:02 -296.543117 7.8187 BFGS: 231 09:10:02 -298.061141 6.9701 BFGS: 232 09:10:02 -299.484991 6.1033 BFGS: 233 09:10:02 -300.731632 5.2199 BFGS: 234 09:10:03 -301.843836 4.6478 BFGS: 235 09:10:03 -302.811808 4.2363 BFGS: 236 09:10:03 -303.670842 4.2961 BFGS: 237 09:10:03 -304.418784 4.4254 BFGS: 238 09:10:03 -305.186727 4.7522 BFGS: 239 09:10:03 -305.886418 4.9643 BFGS: 240 09:10:03 -306.563330 5.2713 BFGS: 241 09:10:04 -307.063890 5.1916 BFGS: 242 09:10:04 -307.526428 5.3445 BFGS: 243 09:10:04 -307.911311 5.1804 BFGS: 244 09:10:04 -308.269255 5.3039 BFGS: 245 09:10:04 -308.605196 5.3719 BFGS: 246 09:10:05 -308.926369 5.3700 BFGS: 247 09:10:05 -309.235824 5.3205 BFGS: 248 09:10:05 -309.538657 5.2354 BFGS: 249 09:10:05 -309.837137 5.1225 BFGS: 250 09:10:05 -310.132662 4.9877 BFGS: 251 09:10:05 -310.427385 4.8315 BFGS: 252 09:10:06 -310.723556 4.6553 BFGS: 253 09:10:06 -311.022567 4.4600 BFGS: 254 09:10:06 -311.325843 4.2467 BFGS: 255 09:10:06 -311.634562 4.0163 BFGS: 256 09:10:06 -311.949934 3.9937 BFGS: 257 09:10:06 -312.274529 4.0611 BFGS: 258 09:10:06 -312.609826 4.3537 BFGS: 259 09:10:07 -312.958145 4.6314 BFGS: 260 09:10:07 -313.321253 4.8948 BFGS: 261 09:10:07 -313.701873 5.1433 BFGS: 262 09:10:07 -314.102239 5.3769 BFGS: 263 09:10:07 -314.524931 5.5974 BFGS: 264 09:10:08 -314.973688 5.8033 BFGS: 265 09:10:08 -315.451353 6.1782 BFGS: 266 09:10:08 -315.961501 6.8269 BFGS: 267 09:10:08 -316.506543 7.4611 BFGS: 268 09:10:08 -317.070688 8.0509 BFGS: 269 09:10:08 -317.647914 8.5894 BFGS: 270 09:10:09 -318.239336 9.0775 BFGS: 271 09:10:09 -318.844654 9.5163 BFGS: 272 09:10:09 -319.465414 9.9101 BFGS: 273 09:10:09 -320.101157 10.2652 BFGS: 274 09:10:09 -320.752582 10.5811 BFGS: 275 09:10:10 -321.416645 10.8667 BFGS: 276 09:10:10 -322.099541 11.1110 BFGS: 277 09:10:10 -322.787296 11.3384 BFGS: 278 09:10:10 -323.504750 11.4955 BFGS: 279 09:10:11 -324.201019 11.6798 BFGS: 280 09:10:11 -324.950007 11.7151 BFGS: 281 09:10:11 -325.655118 11.8291 BFGS: 282 09:10:11 -326.410414 11.7552 BFGS: 283 09:10:11 -327.146880 11.6922 BFGS: 284 09:10:12 -327.919578 11.4386 BFGS: 285 09:10:12 -328.696334 11.1060 BFGS: 286 09:10:12 -329.517300 10.5201 BFGS: 287 09:10:12 -330.402486 9.7645 BFGS: 288 09:10:13 -331.469943 9.2326 BFGS: 289 09:10:13 -332.855300 9.2908 BFGS: 290 09:10:13 -334.136697 8.6961 BFGS: 291 09:10:13 -335.260645 8.0715 BFGS: 292 09:10:13 -336.180295 7.5623 BFGS: 293 09:10:14 -336.920478 6.9420 BFGS: 294 09:10:14 -337.352842 6.1048 BFGS: 295 09:10:14 -337.778854 5.7015 BFGS: 296 09:10:14 -338.145637 5.2382 BFGS: 297 09:10:15 -338.503033 5.2036 BFGS: 298 09:10:15 -338.851835 5.4132 BFGS: 299 09:10:15 -339.190721 5.6566 BFGS: 300 09:10:15 -339.518708 5.8534 BFGS: 301 09:10:15 -339.830487 5.9787 BFGS: 302 09:10:15 -340.124062 6.2544 BFGS: 303 09:10:16 -340.398915 6.3786 BFGS: 304 09:10:16 -340.657521 6.3579 BFGS: 305 09:10:16 -340.901705 6.2288 BFGS: 306 09:10:16 -341.126438 6.0367 BFGS: 307 09:10:16 -341.338902 5.8171 BFGS: 308 09:10:17 -341.543450 5.5963 BFGS: 309 09:10:17 -341.742753 5.3933 BFGS: 310 09:10:17 -341.937825 5.2140 BFGS: 311 09:10:17 -342.128229 5.0652 BFGS: 312 09:10:17 -342.313719 4.9453 BFGS: 313 09:10:17 -342.493030 4.8547 BFGS: 314 09:10:18 -342.665681 4.7916 BFGS: 315 09:10:18 -342.831461 4.7512 BFGS: 316 09:10:18 -342.990792 4.7313 BFGS: 317 09:10:18 -343.144078 4.7285 BFGS: 318 09:10:18 -343.292769 4.7378 BFGS: 319 09:10:18 -343.437864 4.7549 BFGS: 320 09:10:19 -343.580588 4.7773 BFGS: 321 09:10:19 -343.721820 4.7998 BFGS: 322 09:10:19 -343.862263 4.8212 BFGS: 323 09:10:19 -344.002673 4.8383 BFGS: 324 09:10:19 -344.143676 4.8488 BFGS: 325 09:10:19 -344.285510 4.8507 BFGS: 326 09:10:20 -344.428321 4.8442 BFGS: 327 09:10:20 -344.572042 4.8285 BFGS: 328 09:10:20 -344.716476 4.8034 BFGS: 329 09:10:20 -344.861390 4.7657 BFGS: 330 09:10:21 -345.007870 4.7150 BFGS: 331 09:10:21 -345.155540 4.6504 BFGS: 332 09:10:21 -345.304055 4.5724 BFGS: 333 09:10:21 -345.452352 4.4817 BFGS: 334 09:10:22 -345.600892 4.3805 BFGS: 335 09:10:22 -345.749154 4.2659 BFGS: 336 09:10:22 -345.896328 4.1414 BFGS: 337 09:10:22 -346.042119 4.0038 BFGS: 338 09:10:23 -346.187243 3.8593 BFGS: 339 09:10:23 -346.329959 3.7032 BFGS: 340 09:10:23 -346.471480 3.5425 BFGS: 341 09:10:24 -346.609471 3.3727 BFGS: 342 09:10:24 -346.745675 3.2317 BFGS: 343 09:10:24 -346.878069 3.2874 BFGS: 344 09:10:24 -347.009027 3.3776 BFGS: 345 09:10:25 -347.136067 3.4016 BFGS: 346 09:10:25 -347.261500 3.4916 BFGS: 347 09:10:25 -347.382635 3.4923 BFGS: 348 09:10:26 -347.502136 3.5617 BFGS: 349 09:10:26 -347.618133 3.5586 BFGS: 350 09:10:26 -347.732474 3.5969 BFGS: 351 09:10:26 -347.842873 3.5948 BFGS: 352 09:10:27 -347.952167 3.6132 BFGS: 353 09:10:27 -348.059482 3.6050 BFGS: 354 09:10:27 -348.164936 3.6181 BFGS: 355 09:10:27 -348.268695 3.6462 BFGS: 356 09:10:28 -348.372369 3.6727 BFGS: 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17.4898 BFGS: 747 09:12:46 -508.015071 17.3473 BFGS: 748 09:12:46 -508.817912 17.0563 BFGS: 749 09:12:47 -509.575494 16.7852 BFGS: 750 09:12:47 -510.320639 16.4317 BFGS: 751 09:12:48 -511.018707 16.0936 BFGS: 752 09:12:48 -511.708681 15.6863 BFGS: 753 09:12:49 -512.356754 15.3050 BFGS: 754 09:12:49 -512.999893 14.8557 BFGS: 755 09:12:50 -513.600637 14.4726 BFGS: 756 09:12:50 -514.200830 14.0046 BFGS: 757 09:12:51 -514.762058 13.6154 BFGS: 758 09:12:51 -515.321129 13.4874 BFGS: 759 09:12:52 -515.853157 13.5316 BFGS: 760 09:12:52 -516.376126 13.5886 BFGS: 761 09:12:52 -516.882660 13.6205 BFGS: 762 09:12:53 -517.378584 13.6529 BFGS: 763 09:12:53 -517.864212 13.6680 BFGS: 764 09:12:54 -518.338504 13.6785 BFGS: 765 09:12:54 -518.807125 13.6765 BFGS: 766 09:12:54 -519.263275 13.6669 BFGS: 767 09:12:55 -519.718237 13.6507 BFGS: 768 09:12:55 -520.162238 13.6217 BFGS: 769 09:12:56 -520.606225 13.5899 BFGS: 770 09:12:56 -521.039209 13.5459 BFGS: 771 09:12:57 -521.477947 13.5039 BFGS: 772 09:12:57 -521.906198 13.4444 BFGS: 773 09:12:57 -522.342437 13.3905 BFGS: 774 09:12:58 -522.771160 13.3218 BFGS: 775 09:12:58 -523.210321 13.2584 BFGS: 776 09:12:59 -523.648723 13.1800 BFGS: 777 09:12:59 -524.095060 13.1087 BFGS: 778 09:13:00 -524.545397 13.0293 BFGS: 779 09:13:00 -525.008123 12.9527 BFGS: 780 09:13:00 -525.476684 12.8701 BFGS: 781 09:13:00 -525.955795 12.7907 BFGS: 782 09:13:00 -526.437026 12.7056 BFGS: 783 09:13:01 -526.918558 12.6214 BFGS: 784 09:13:01 -527.399821 12.5353 BFGS: 785 09:13:01 -527.881394 12.4435 BFGS: 786 09:13:02 -528.366237 12.3487 BFGS: 787 09:13:02 -528.858003 12.2471 BFGS: 788 09:13:02 -529.361185 12.1389 BFGS: 789 09:13:03 -529.873636 12.0222 BFGS: 790 09:13:03 -530.397862 11.8938 BFGS: 791 09:13:03 -530.932488 11.7564 BFGS: 792 09:13:04 -531.477044 11.6058 BFGS: 793 09:13:04 -532.033017 11.4446 BFGS: 794 09:13:05 -532.598624 11.2674 BFGS: 795 09:13:05 -533.175250 11.0787 BFGS: 796 09:13:06 -533.760395 10.8738 BFGS: 797 09:13:06 -534.353744 10.9273 BFGS: 798 09:13:07 -534.956109 11.1283 BFGS: 799 09:13:07 -535.569632 11.6775 BFGS: 800 09:13:07 -536.187625 12.1727 BFGS: 801 09:13:08 -536.792277 12.6680 BFGS: 802 09:13:08 -537.388753 13.0018 BFGS: 803 09:13:08 -537.957568 13.4943 BFGS: 804 09:13:09 -538.539088 13.3028 BFGS: 805 09:13:09 -539.100973 14.0138 BFGS: 806 09:13:10 -539.724730 13.5604 BFGS: 807 09:13:10 -540.341468 13.6356 BFGS: 808 09:13:11 -540.983931 13.2859 BFGS: 809 09:13:11 -541.622850 12.8518 BFGS: 810 09:13:11 -542.294685 12.0989 BFGS: 811 09:13:12 -542.978203 11.1599 BFGS: 812 09:13:12 -543.735273 10.4510 BFGS: 813 09:13:12 -544.463262 10.1215 BFGS: 814 09:13:13 -545.362061 9.6638 BFGS: 815 09:13:13 -546.013998 9.6277 BFGS: 816 09:13:14 -547.320002 9.8560 BFGS: 817 09:13:14 -548.264108 10.3367 BFGS: 818 09:13:15 -549.336573 11.1381 BFGS: 819 09:13:15 -550.396659 11.0626 BFGS: 820 09:13:16 -551.196252 11.0078 BFGS: 821 09:13:16 -551.859476 11.0959 BFGS: 822 09:13:17 -552.515018 11.3867 BFGS: 823 09:13:17 -553.076418 12.1480 BFGS: 824 09:13:18 -553.699686 12.0406 BFGS: 825 09:13:18 -554.383390 12.8528 BFGS: 826 09:13:19 -555.205613 13.9809 BFGS: 827 09:13:20 -556.222245 15.0950 BFGS: 828 09:13:20 -557.084090 16.1826 BFGS: 829 09:13:21 -557.939497 17.0363 BFGS: 830 09:13:21 -558.643569 17.6499 BFGS: 831 09:13:22 -559.420003 18.3030 BFGS: 832 09:13:22 -560.083013 18.7574 BFGS: 833 09:13:23 -560.779155 19.2349 BFGS: 834 09:13:24 -561.435936 19.6616 BFGS: 835 09:13:24 -562.097097 20.0738 BFGS: 836 09:13:25 -562.750297 20.4533 BFGS: 837 09:13:25 -563.397911 20.8400 BFGS: 838 09:13:26 -564.048542 21.2076 BFGS: 839 09:13:26 -564.692356 21.5799 BFGS: 840 09:13:27 -565.348942 21.9397 BFGS: 841 09:13:27 -565.990989 22.3027 BFGS: 842 09:13:28 -566.659655 22.6482 BFGS: 843 09:13:28 -567.297921 23.0195 BFGS: 844 09:13:29 -567.984724 23.3779 BFGS: 845 09:13:29 -568.624760 23.7358 BFGS: 846 09:13:29 -569.328081 24.1166 BFGS: 847 09:13:30 -569.991373 24.4678 BFGS: 848 09:13:30 -570.712235 24.8495 BFGS: 849 09:13:31 -571.403346 25.1799 BFGS: 850 09:13:31 -572.158418 25.5836 BFGS: 851 09:13:32 -572.887400 25.8660 BFGS: 852 09:13:32 -573.691882 26.2721 BFGS: 853 09:13:33 -574.469802 26.5009 BFGS: 854 09:13:33 -575.345661 26.8720 BFGS: 855 09:13:34 -576.216668 27.0478 BFGS: 856 09:13:34 -577.224188 27.3169 BFGS: 857 09:13:35 -578.272701 27.3502 BFGS: 858 09:13:35 -579.533352 27.4144 BFGS: 859 09:13:36 -580.922850 27.1267 BFGS: 860 09:13:36 -582.852623 26.6756 BFGS: 861 09:13:37 -584.562737 26.2187 BFGS: 862 09:13:37 -586.203870 26.2147 BFGS: 863 09:13:37 -587.755498 24.7476 BFGS: 864 09:13:38 -589.398889 24.2997 BFGS: 865 09:13:38 -590.927387 22.6834 BFGS: 866 09:13:38 -592.526325 21.5424 BFGS: 867 09:13:39 -594.129520 20.4682 BFGS: 868 09:13:39 -595.938066 18.9865 BFGS: 869 09:13:39 -597.328162 18.1996 BFGS: 870 09:13:40 -598.980795 17.0534 BFGS: 871 09:13:40 -600.430647 16.1895 BFGS: 872 09:13:41 -602.007769 15.1782 BFGS: 873 09:13:41 -603.555874 14.1685 BFGS: 874 09:13:41 -605.179466 13.0517 BFGS: 875 09:13:42 -606.700767 11.9336 BFGS: 876 09:13:42 -608.057057 11.2841 BFGS: 877 09:13:42 -609.284419 12.0124 BFGS: 878 09:13:43 -610.408524 12.7852 BFGS: 879 09:13:43 -611.462496 13.5826 BFGS: 880 09:13:44 -612.481739 14.4080 BFGS: 881 09:13:44 -613.512814 15.2259 BFGS: 882 09:13:45 -614.601203 16.0035 BFGS: 883 09:13:45 -615.797119 16.6873 BFGS: 884 09:13:46 -617.052481 17.1907 BFGS: 885 09:13:46 -618.344416 17.4215 BFGS: 886 09:13:46 -619.705845 17.3750 BFGS: 887 09:13:47 -621.157773 16.8544 BFGS: 888 09:13:47 -622.467948 16.0592 BFGS: 889 09:13:48 -623.735215 14.6110 BFGS: 890 09:13:48 -624.707012 13.6789 BFGS: 891 09:13:48 -625.770056 12.1463 BFGS: 892 09:13:49 -626.535532 11.4582 BFGS: 893 09:13:49 -627.308555 10.7903 BFGS: 894 09:13:49 -627.946957 10.4216 BFGS: 895 09:13:50 -628.521495 10.2885 BFGS: 896 09:13:50 -629.033210 10.3019 BFGS: 897 09:13:50 -629.488134 10.4646 BFGS: 898 09:13:51 -629.939065 10.7116 BFGS: 899 09:13:51 -630.366501 10.9639 BFGS: 900 09:13:51 -630.842017 11.1852 BFGS: 901 09:13:52 -631.335852 11.2870 BFGS: 902 09:13:52 -631.902035 11.0093 BFGS: 903 09:13:52 -632.259043 10.6278 BFGS: 904 09:13:53 -632.616688 9.8779 BFGS: 905 09:13:53 -632.953330 9.6258 BFGS: 906 09:13:53 -633.423497 9.1859 BFGS: 907 09:13:54 -633.976478 9.3011 BFGS: 908 09:13:54 -634.650830 9.0736 BFGS: 909 09:13:54 -635.393716 8.8359 BFGS: 910 09:13:55 -636.144461 8.3240 BFGS: 911 09:13:55 -636.824540 7.7190 BFGS: 912 09:13:56 -637.394128 6.9062 BFGS: 913 09:13:57 -637.806691 6.0373 BFGS: 914 09:13:57 -638.013909 5.8260 BFGS: 915 09:13:57 -638.415017 5.7078 BFGS: 916 09:13:58 -638.739103 5.9908 BFGS: 917 09:13:59 -639.024287 6.3809 BFGS: 918 09:13:59 -639.208579 6.5112 BFGS: 919 09:13:59 -639.310322 6.6412 BFGS: 920 09:14:00 -639.396663 6.4646 BFGS: 921 09:14:00 -639.575558 6.1086 BFGS: 922 09:14:01 -639.686084 5.9153 BFGS: 923 09:14:02 -639.793764 6.2051 BFGS: 924 09:14:02 -639.815032 6.1180 BFGS: 925 09:14:03 -639.850155 6.0866 BFGS: 926 09:14:03 -639.883136 6.1779 BFGS: 927 09:14:04 -639.931787 6.3447 BFGS: 928 09:14:04 -639.988015 6.4338 BFGS: 929 09:14:05 -640.056571 6.3515 BFGS: 930 09:14:06 -640.108526 6.1306 BFGS: 931 09:14:06 -640.143282 5.9147 BFGS: 932 09:14:06 -640.172479 5.8128 BFGS: 933 09:14:07 -640.215892 5.7901 BFGS: 934 09:14:07 -640.298409 6.0664 BFGS: 935 09:14:08 -640.457403 6.5984 BFGS: 936 09:14:09 -640.697972 6.8089 BFGS: 937 09:14:09 -640.956299 6.3654 BFGS: 938 09:14:09 -641.168125 5.8660 BFGS: 939 09:14:10 -641.372338 5.7023 BFGS: 940 09:14:10 -641.686390 5.3375 BFGS: 941 09:14:11 -642.335135 4.5475 BFGS: 942 09:14:11 -643.319283 4.8410 BFGS: 943 09:14:12 -644.072716 5.0563 BFGS: 944 09:14:12 -644.761059 4.8286 BFGS: 945 09:14:13 -645.374947 4.2651 BFGS: 946 09:14:14 -645.886743 3.4197 BFGS: 947 09:14:14 -646.253906 2.3142 BFGS: 948 09:14:15 -646.435236 1.0953 BFGS: 949 09:14:15 -646.455163 1.1202 BFGS: 950 09:14:15 -646.468502 1.2466 BFGS: 951 09:14:16 -646.479662 1.3163 BFGS: 952 09:14:16 -646.492266 1.3393 BFGS: 953 09:14:17 -646.505600 1.2669 BFGS: 954 09:14:18 -646.524514 1.0847 BFGS: 955 09:14:18 -646.544399 0.8665 BFGS: 956 09:14:18 -646.560759 0.9179 BFGS: 957 09:14:19 -646.569742 0.9466 BFGS: 958 09:14:20 -646.574961 0.9331 BFGS: 959 09:14:20 -646.578606 0.8895 BFGS: 960 09:14:21 -646.581417 0.9136 BFGS: 961 09:14:21 -646.583820 0.9609 BFGS: 962 09:14:21 -646.585520 0.9603 BFGS: 963 09:14:22 -646.586691 0.9128 BFGS: 964 09:14:22 -646.587315 0.8799 BFGS: 965 09:14:23 -646.587693 0.8831 BFGS: 966 09:14:24 -646.587849 0.8865 BFGS: 967 09:14:24 -646.588042 0.8944 BFGS: 968 09:14:25 -646.588129 0.8952 BFGS: 969 09:14:25 -646.588758 0.9212 BFGS: 970 09:14:25 -646.589947 0.9382 BFGS: 971 09:14:26 -646.593272 0.9549 BFGS: 972 09:14:26 -646.601111 0.9423 BFGS: 973 09:14:27 -646.619063 0.9449 BFGS: 974 09:14:27 -646.653226 1.0220 BFGS: 975 09:14:27 -646.697273 1.3360 BFGS: 976 09:14:28 -646.726557 1.4544 BFGS: 977 09:14:28 -646.734401 1.3338 BFGS: 978 09:14:28 -646.735839 1.2522 BFGS: 979 09:14:29 -646.736430 1.2055 BFGS: 980 09:14:29 -646.736680 1.1868 BFGS: 981 09:14:30 -646.736808 1.1758 BFGS: 982 09:14:30 -646.736848 1.1752 BFGS: 983 09:14:30 -646.737423 1.1755 BFGS: 984 09:14:31 -646.739396 1.1743 BFGS: 985 09:14:31 -646.743398 1.1733 BFGS: 986 09:14:31 -646.753626 1.1535 BFGS: 987 09:14:32 -646.775867 1.1029 BFGS: 988 09:14:32 -646.814105 1.2850 BFGS: 989 09:14:33 -646.853517 1.2160 BFGS: 990 09:14:33 -646.871876 0.9584 BFGS: 991 09:14:33 -646.875409 0.8914 BFGS: 992 09:14:34 -646.875989 0.8759 BFGS: 993 09:14:35 -646.876230 0.8669 BFGS: 994 09:14:35 -646.876322 0.8628 BFGS: 995 09:14:35 -646.876360 0.8613 BFGS: 996 09:14:35 -646.876369 0.8615 BFGS: 997 09:14:35 -646.876399 0.8637 BFGS: 998 09:14:35 -646.876422 0.8653 BFGS: 999 09:14:36 -646.876516 0.8697 BFGS: 1000 09:14:36 -646.876717 0.8762 BFGS: 1001 09:14:36 -646.877271 0.8869 BFGS: 1002 09:14:37 -646.878677 0.9040 BFGS: 1003 09:14:37 -646.882357 0.9289 BFGS: 1004 09:14:38 -646.891744 1.1234 BFGS: 1005 09:14:38 -646.914903 1.4474 BFGS: 1006 09:14:38 -646.966565 1.8142 BFGS: 1007 09:14:39 -647.054838 1.9729 BFGS: 1008 09:14:39 -647.139168 1.4822 BFGS: 1009 09:14:40 -647.184718 1.0247 BFGS: 1010 09:14:40 -647.193349 0.9385 BFGS: 1011 09:14:40 -647.193725 0.8674 BFGS: 1012 09:14:40 -647.194019 0.8857 BFGS: 1013 09:14:40 -647.194104 0.8908 BFGS: 1014 09:14:41 -647.194193 0.9007 BFGS: 1015 09:14:41 -647.194228 0.9035 BFGS: 1016 09:14:41 -647.194347 0.9099 BFGS: 1017 09:14:41 -647.194625 0.9198 BFGS: 1018 09:14:41 -647.195249 0.9318 BFGS: 1019 09:14:42 -647.197108 0.9460 BFGS: 1020 09:14:42 -647.201356 0.9396 BFGS: 1021 09:14:43 -647.210634 0.8690 BFGS: 1022 09:14:43 -647.227023 0.6515 BFGS: 1023 09:14:43 -647.243961 0.3061 BFGS: 1024 09:14:44 -647.251515 0.1487 BFGS: 1025 09:14:44 -647.252957 0.0585 BFGS: 1026 09:14:45 -647.253134 0.0174 BFGS: 1027 09:14:45 -647.253159 0.0113 BFGS: 1028 09:14:46 -647.253169 0.0071 BFGS: 1029 09:14:46 -647.253171 0.0034 BFGS: 1030 09:14:46 -647.253171 0.0011 BFGS: 1031 09:14:47 -647.253171 0.0003 BFGS: 1032 09:14:47 -647.253171 0.0001 BFGS: 1033 09:14:47 -647.253171 0.0000 BFGS: 1034 09:14:48 -647.253171 0.0000 BFGS: 1035 09:14:48 -647.253171 0.0000 BFGS: 1036 09:14:49 -647.253171 0.0000 BFGS: 1037 09:14:49 -647.253171 0.0000 BFGS: 1038 09:14:49 -647.253171 0.0000 BFGS: 1039 09:14:50 -647.253171 0.0000 BFGS: 1040 09:14:50 -647.253171 0.0000 Minimization converged after 1040 steps. Maximum force component: 5.193283436697853e-09 eV/Angstrom Maximum stress component: 6.642125930354876e-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 = [[7.53878250e-01 1.00000000e+00 9.95107458e-01] [2.46121750e-01 5.00000000e-01 5.04892542e-01] [2.46121750e-01 4.23218455e-12 4.89254162e-03] [7.53878250e-01 5.00000000e-01 4.95107458e-01] [3.04913157e-01 5.00000000e-01 1.65293064e-01] [6.95086843e-01 1.00000000e+00 3.34706936e-01] [6.95086843e-01 5.00000000e-01 8.34706936e-01] [3.04913157e-01 8.25268733e-13 6.65293064e-01] [3.59706610e-01 1.00000000e+00 2.58674727e-01] [6.40293390e-01 5.00000000e-01 2.41325273e-01] [6.40293390e-01 5.70737509e-13 7.41325273e-01] [3.59706610e-01 5.00000000e-01 7.58674727e-01] [6.95642744e-02 1.00000000e+00 3.67266788e-01] [9.30435726e-01 5.00000000e-01 1.32733212e-01] [9.30435726e-01 3.04134495e-12 6.32733212e-01] [6.95642744e-02 5.00000000e-01 8.67266788e-01] [4.62152486e-01 5.00000000e-01 2.39969315e-01] [5.37847514e-01 1.00000000e+00 2.60030685e-01] [5.37847514e-01 5.00000000e-01 7.60030685e-01] [4.62152486e-01 4.41202630e-13 7.39969315e-01] [1.40755408e-01 5.00000000e-01 9.44340743e-01] [8.59244592e-01 2.40008013e-12 5.55659257e-01] [8.59244592e-01 5.00000000e-01 5.56592569e-02] [1.40755408e-01 1.00000000e+00 4.44340743e-01] [7.14580951e-03 1.00000000e+00 2.78226730e-01] [9.92854190e-01 5.00000000e-01 2.21773270e-01] [9.92854190e-01 6.23119116e-12 7.21773270e-01] [7.14580951e-03 5.00000000e-01 7.78226730e-01] [1.24508016e-01 5.00000000e-01 4.02923729e-01] [8.75491984e-01 1.00000000e+00 9.70762706e-02] [8.75491984e-01 5.00000000e-01 5.97076271e-01] [1.24508016e-01 4.12649728e-13 9.02923729e-01]] cellpar = Cell([[5.0607771446996646, -8.168255939042298e-17, 3.249593489454934], [-7.841887151243172e-17, 1.9737869691692005, -9.060197212522172e-17], [3.1816961731121034, -1.4688620493476505e-16, 8.755253019826817]]) forces = [[-1.91897186e-09 4.24750626e-09 8.68047392e-10] [ 1.91897186e-09 4.24750626e-09 -8.68047392e-10] [ 1.91897186e-09 -4.24750626e-09 -8.68047392e-10] [-1.91897186e-09 -4.24750626e-09 8.68047392e-10] [-5.19328344e-09 -2.38202917e-09 -4.62004942e-09] [ 5.19328344e-09 -2.38202917e-09 4.62004942e-09] [ 5.19328344e-09 2.38202917e-09 4.62004942e-09] [-5.19328344e-09 2.38202917e-09 -4.62004942e-09] [ 4.79072758e-10 1.17055281e-10 -2.32690985e-09] [-4.79072758e-10 1.17055281e-10 2.32690985e-09] [-4.79072758e-10 -1.17055281e-10 2.32690985e-09] [ 4.79072758e-10 -1.17055281e-10 -2.32690985e-09] [-2.32983389e-09 2.39108049e-09 1.68573985e-09] [ 2.32983389e-09 2.39108049e-09 -1.68573985e-09] [ 2.32983389e-09 -2.39108049e-09 -1.68573985e-09] [-2.32983389e-09 -2.39108049e-09 1.68573985e-09] [ 1.07000290e-09 -1.39451111e-10 2.31945662e-09] [-1.07000290e-09 -1.39451111e-10 -2.31945662e-09] [-1.07000290e-09 1.39451111e-10 -2.31945662e-09] [ 1.07000290e-09 1.39451111e-10 2.31945662e-09] [-6.49986486e-10 -3.03908150e-10 3.91432753e-09] [ 6.49986486e-10 -3.03908150e-10 -3.91432753e-09] [ 6.49986486e-10 3.03908150e-10 -3.91432753e-09] [-6.49986486e-10 3.03908150e-10 3.91432753e-09] [-1.10069417e-09 3.04499312e-09 -7.43390915e-10] [ 1.10069417e-09 3.04499312e-09 7.43390915e-10] [ 1.10069417e-09 -3.04499312e-09 7.43390915e-10] [-1.10069417e-09 -3.04499312e-09 -7.43390915e-10] [-2.80301754e-09 -1.72103098e-09 8.48277374e-10] [ 2.80301754e-09 -1.72103098e-09 -8.48277374e-10] [ 2.80301754e-09 1.72103098e-09 -8.48277374e-10] [-2.80301754e-09 1.72103098e-09 8.48277374e-10]] stress = [-3.76676825e-10 -6.64212593e-10 5.22252461e-11 -2.99896277e-26 5.69982869e-11 -4.52568827e-26] energy per atom = -20.226661594191274 =============================================== 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_6i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.