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 13:45:39 -64.488343 4.384950 BFGS: 1 13:45:39 -67.960365 3.864310 BFGS: 2 13:45:40 -70.806704 3.981558 BFGS: 3 13:45:40 -73.414808 4.787343 BFGS: 4 13:45:41 -75.423163 3.974871 BFGS: 5 13:45:41 -75.966942 3.874532 BFGS: 6 13:45:41 -76.672579 2.385755 BFGS: 7 13:45:42 -77.812009 1.968297 BFGS: 8 13:45:42 -78.937907 2.721623 BFGS: 9 13:45:42 -80.527532 6.274429 BFGS: 10 13:45:43 -82.461407 8.326233 BFGS: 11 13:45:43 -85.034982 5.631686 BFGS: 12 13:45:43 -87.617134 3.590555 BFGS: 13 13:45:44 -90.184122 3.407987 BFGS: 14 13:45:44 -92.763673 3.752666 BFGS: 15 13:45:44 -95.315722 4.469284 BFGS: 16 13:45:45 -97.497947 4.824209 BFGS: 17 13:45:45 -99.371549 5.218336 BFGS: 18 13:45:45 -100.982793 4.880796 BFGS: 19 13:45:46 -102.027416 5.864223 BFGS: 20 13:45:46 -103.111322 6.946504 BFGS: 21 13:45:46 -104.954170 4.933686 BFGS: 22 13:45:47 -106.641490 4.955826 BFGS: 23 13:45:47 -108.331353 4.977389 BFGS: 24 13:45:47 -110.045384 5.002494 BFGS: 25 13:45:48 -111.787933 5.108305 BFGS: 26 13:45:48 -113.548301 5.529892 BFGS: 27 13:45:48 -115.306657 5.727431 BFGS: 28 13:45:49 -117.009818 5.792854 BFGS: 29 13:45:49 -118.572388 6.533889 BFGS: 30 13:45:50 -119.846626 7.142358 BFGS: 31 13:45:50 -120.867815 7.346747 BFGS: 32 13:45:50 -122.379545 7.325499 BFGS: 33 13:45:51 -123.862022 7.272751 BFGS: 34 13:45:51 -125.275329 7.203947 BFGS: 35 13:45:51 -126.751714 7.353475 BFGS: 36 13:45:52 -128.350823 8.312916 BFGS: 37 13:45:52 -130.125264 9.666253 BFGS: 38 13:45:52 -131.996540 11.305969 BFGS: 39 13:45:53 -133.890030 13.084444 BFGS: 40 13:45:53 -135.741239 14.905616 BFGS: 41 13:45:53 -137.607733 16.273091 BFGS: 42 13:45:54 -139.538822 16.835233 BFGS: 43 13:45:54 -141.764554 16.350688 BFGS: 44 13:45:55 -143.916211 15.238827 BFGS: 45 13:45:55 -146.224364 14.762112 BFGS: 46 13:45:55 -148.468370 14.495529 BFGS: 47 13:45:56 -150.694995 13.757315 BFGS: 48 13:45:56 -152.731922 12.708283 BFGS: 49 13:45:56 -154.587184 11.348342 BFGS: 50 13:45:57 -156.157251 10.869792 BFGS: 51 13:45:57 -157.503458 10.163082 BFGS: 52 13:45:58 -158.626358 9.733901 BFGS: 53 13:45:58 -159.650493 9.432219 BFGS: 54 13:45:58 -160.657370 9.232904 BFGS: 55 13:45:59 -161.667239 9.208724 BFGS: 56 13:45:59 -162.685504 9.302300 BFGS: 57 13:46:00 -163.699455 9.519796 BFGS: 58 13:46:00 -164.692266 9.800163 BFGS: 59 13:46:00 -165.644326 10.146030 BFGS: 60 13:46:01 -166.549391 10.487038 BFGS: 61 13:46:01 -167.400667 10.840745 BFGS: 62 13:46:02 -168.219574 11.095182 BFGS: 63 13:46:02 -169.005273 11.421709 BFGS: 64 13:46:02 -169.798169 11.523636 BFGS: 65 13:46:03 -170.570004 11.834438 BFGS: 66 13:46:03 -171.368405 11.756945 BFGS: 67 13:46:04 -172.139117 11.925208 BFGS: 68 13:46:04 -172.926877 11.574919 BFGS: 69 13:46:04 -173.669835 11.410918 BFGS: 70 13:46:05 -174.405687 10.818501 BFGS: 71 13:46:05 -175.102645 10.406454 BFGS: 72 13:46:06 -175.795123 9.809817 BFGS: 73 13:46:06 -176.470926 9.371868 BFGS: 74 13:46:07 -177.148204 8.879584 BFGS: 75 13:46:07 -177.820103 8.489766 BFGS: 76 13:46:07 -178.495327 8.089138 BFGS: 77 13:46:08 -179.169563 7.755880 BFGS: 78 13:46:08 -179.847520 7.423296 BFGS: 79 13:46:09 -180.525499 7.138908 BFGS: 80 13:46:09 -181.207121 6.860642 BFGS: 81 13:46:09 -181.890323 6.618476 BFGS: 82 13:46:10 -182.577376 6.386650 BFGS: 83 13:46:10 -183.266166 6.179977 BFGS: 84 13:46:11 -183.958092 6.012073 BFGS: 85 13:46:11 -184.648397 6.168691 BFGS: 86 13:46:12 -185.335957 6.325955 BFGS: 87 13:46:12 -185.978287 6.496533 BFGS: 88 13:46:12 -186.581892 6.617875 BFGS: 89 13:46:13 -187.205903 6.734016 BFGS: 90 13:46:13 -187.806616 6.852568 BFGS: 91 13:46:14 -188.412723 6.939048 BFGS: 92 13:46:14 -189.010519 7.035462 BFGS: 93 13:46:15 -189.613229 7.100759 BFGS: 94 13:46:15 -190.212553 7.170274 BFGS: 95 13:46:15 -190.814799 7.217269 BFGS: 96 13:46:16 -191.416724 7.259373 BFGS: 97 13:46:16 -192.020425 7.284402 BFGS: 98 13:46:17 -192.624196 7.301452 BFGS: 99 13:46:17 -193.231461 7.304576 BFGS: 100 13:46:18 -193.841361 7.297524 BFGS: 101 13:46:18 -194.455737 7.278205 BFGS: 102 13:46:19 -195.074180 7.250032 BFGS: 103 13:46:19 -195.697556 7.211107 BFGS: 104 13:46:20 -196.325905 7.163653 BFGS: 105 13:46:20 -196.959870 7.107155 BFGS: 106 13:46:20 -197.599666 7.042864 BFGS: 107 13:46:21 -198.245764 6.970827 BFGS: 108 13:46:21 -198.898430 6.891852 BFGS: 109 13:46:22 -199.558243 6.806204 BFGS: 110 13:46:22 -200.224964 6.715491 BFGS: 111 13:46:23 -200.899773 6.617470 BFGS: 112 13:46:23 -201.582275 6.515297 BFGS: 113 13:46:24 -202.273664 6.407401 BFGS: 114 13:46:24 -202.973971 6.295684 BFGS: 115 13:46:25 -203.684431 6.283054 BFGS: 116 13:46:25 -204.404811 6.372975 BFGS: 117 13:46:25 -205.136909 6.467286 BFGS: 118 13:46:26 -205.881525 6.558898 BFGS: 119 13:46:26 -206.640487 6.646654 BFGS: 120 13:46:27 -207.414445 6.724644 BFGS: 121 13:46:27 -208.203192 6.785926 BFGS: 122 13:46:28 -209.009306 6.811785 BFGS: 123 13:46:28 -209.829157 6.785061 BFGS: 124 13:46:29 -210.664286 6.670325 BFGS: 125 13:46:29 -211.500666 6.426832 BFGS: 126 13:46:30 -212.339810 6.004275 BFGS: 127 13:46:30 -213.138586 5.387772 BFGS: 128 13:46:31 -213.938333 5.996629 BFGS: 129 13:46:31 -214.639014 5.907528 BFGS: 130 13:46:32 -215.402389 6.696974 BFGS: 131 13:46:32 -216.085667 6.514506 BFGS: 132 13:46:32 -216.813132 6.614590 BFGS: 133 13:46:33 -217.544195 6.465585 BFGS: 134 13:46:33 -218.299150 6.333315 BFGS: 135 13:46:34 -219.071921 6.184386 BFGS: 136 13:46:34 -219.861129 6.079895 BFGS: 137 13:46:35 -220.658685 6.036949 BFGS: 138 13:46:35 -221.456077 6.210934 BFGS: 139 13:46:36 -222.280337 6.272177 BFGS: 140 13:46:36 -223.094964 6.512205 BFGS: 141 13:46:37 -223.863203 6.639058 BFGS: 142 13:46:37 -224.605829 6.708385 BFGS: 143 13:46:38 -225.339533 6.909538 BFGS: 144 13:46:38 -226.072678 7.285488 BFGS: 145 13:46:39 -226.797296 7.856732 BFGS: 146 13:46:39 -227.541322 8.556961 BFGS: 147 13:46:40 -228.307939 9.378343 BFGS: 148 13:46:40 -229.127585 10.251542 BFGS: 149 13:46:41 -229.949779 11.245851 BFGS: 150 13:46:41 -230.951801 12.129202 BFGS: 151 13:46:42 -231.806546 13.210495 BFGS: 152 13:46:42 -232.886565 13.993917 BFGS: 153 13:46:43 -233.939774 14.634578 BFGS: 154 13:46:43 -235.084922 14.936971 BFGS: 155 13:46:44 -236.171993 14.939030 BFGS: 156 13:46:44 -237.281918 14.721937 BFGS: 157 13:46:45 -238.343508 14.307315 BFGS: 158 13:46:45 -239.396637 13.878125 BFGS: 159 13:46:46 -240.414517 13.436481 BFGS: 160 13:46:46 -241.609308 12.924465 BFGS: 161 13:46:47 -243.383607 9.960344 BFGS: 162 13:46:47 -245.189859 8.976718 BFGS: 163 13:46:48 -246.914640 9.015652 BFGS: 164 13:46:48 -248.243570 8.817596 BFGS: 165 13:46:49 -248.776686 8.002602 BFGS: 166 13:46:49 -249.961022 7.454942 BFGS: 167 13:46:50 -250.802009 7.038847 BFGS: 168 13:46:50 -251.551112 6.718402 BFGS: 169 13:46:51 -252.243515 6.318317 BFGS: 170 13:46:51 -252.791410 6.197990 BFGS: 171 13:46:52 -253.267783 6.052302 BFGS: 172 13:46:53 -253.703873 6.006303 BFGS: 173 13:46:53 -254.136821 6.009769 BFGS: 174 13:46:54 -254.596686 5.994400 BFGS: 175 13:46:54 -255.063175 6.032875 BFGS: 176 13:46:55 -255.548660 6.105688 BFGS: 177 13:46:55 -256.034878 6.596931 BFGS: 178 13:46:56 -256.528756 7.055350 BFGS: 179 13:46:56 -257.018868 7.483519 BFGS: 180 13:46:57 -257.510452 7.885863 BFGS: 181 13:46:57 -257.995028 8.266367 BFGS: 182 13:46:58 -258.478137 8.626821 BFGS: 183 13:46:58 -258.952739 8.972818 BFGS: 184 13:46:59 -259.425520 9.303142 BFGS: 185 13:46:59 -259.890124 9.624564 BFGS: 186 13:47:00 -260.354358 9.932454 BFGS: 187 13:47:00 -260.811424 10.235649 BFGS: 188 13:47:01 -261.270792 10.524586 BFGS: 189 13:47:01 -261.723368 10.804068 BFGS: 190 13:47:02 -262.180112 11.064027 BFGS: 191 13:47:03 -262.629251 11.311714 BFGS: 192 13:47:03 -263.085932 11.523948 BFGS: 193 13:47:04 -263.537387 11.721627 BFGS: 194 13:47:04 -264.010997 11.865357 BFGS: 195 13:47:05 -264.494492 11.994364 BFGS: 196 13:47:05 -265.019663 12.058492 BFGS: 197 13:47:06 -265.562979 12.111862 BFGS: 198 13:47:06 -266.146367 12.110048 BFGS: 199 13:47:07 -266.747431 12.089205 BFGS: 200 13:47:08 -267.374559 12.031189 BFGS: 201 13:47:08 -268.018507 11.950701 BFGS: 202 13:47:09 -268.682174 11.844905 BFGS: 203 13:47:09 -269.363860 11.714002 BFGS: 204 13:47:10 -270.065912 11.562063 BFGS: 205 13:47:10 -270.790697 11.395496 BFGS: 206 13:47:11 -271.542545 11.212276 BFGS: 207 13:47:12 -272.324964 11.018085 BFGS: 208 13:47:12 -273.143844 10.813133 BFGS: 209 13:47:13 -274.003810 10.599944 BFGS: 210 13:47:13 -274.911925 10.751440 BFGS: 211 13:47:14 -275.869972 11.542981 BFGS: 212 13:47:15 -276.856979 12.244979 BFGS: 213 13:47:15 -277.846501 12.788651 BFGS: 214 13:47:16 -278.816329 13.115304 BFGS: 215 13:47:16 -279.757667 13.210798 BFGS: 216 13:47:17 -280.664809 13.117709 BFGS: 217 13:47:18 -281.540251 12.914798 BFGS: 218 13:47:18 -282.386864 12.674890 BFGS: 219 13:47:19 -283.210607 12.447265 BFGS: 220 13:47:19 -284.020635 12.264108 BFGS: 221 13:47:20 -284.825130 12.154761 BFGS: 222 13:47:20 -285.638460 12.149153 BFGS: 223 13:47:21 -286.500975 12.195707 BFGS: 224 13:47:22 -287.579594 11.217932 BFGS: 225 13:47:22 -288.663676 10.930914 BFGS: 226 13:47:23 -290.097706 10.428092 BFGS: 227 13:47:23 -291.606277 9.617638 BFGS: 228 13:47:24 -293.350652 9.014059 BFGS: 229 13:47:24 -294.899510 8.471699 BFGS: 230 13:47:25 -296.543117 7.818729 BFGS: 231 13:47:25 -298.061141 6.970143 BFGS: 232 13:47:26 -299.484991 6.103339 BFGS: 233 13:47:27 -300.731632 5.219937 BFGS: 234 13:47:27 -301.843836 4.647849 BFGS: 235 13:47:28 -302.811808 4.236324 BFGS: 236 13:47:29 -303.670842 4.296096 BFGS: 237 13:47:29 -304.418784 4.425413 BFGS: 238 13:47:30 -305.186727 4.752170 BFGS: 239 13:47:31 -305.886418 4.964341 BFGS: 240 13:47:31 -306.563330 5.271303 BFGS: 241 13:47:32 -307.063890 5.191633 BFGS: 242 13:47:33 -307.526428 5.344486 BFGS: 243 13:47:33 -307.911311 5.180425 BFGS: 244 13:47:34 -308.269255 5.303931 BFGS: 245 13:47:35 -308.605196 5.371881 BFGS: 246 13:47:35 -308.926369 5.370004 BFGS: 247 13:47:36 -309.235824 5.320522 BFGS: 248 13:47:37 -309.538657 5.235407 BFGS: 249 13:47:37 -309.837137 5.122466 BFGS: 250 13:47:38 -310.132662 4.987730 BFGS: 251 13:47:39 -310.427385 4.831549 BFGS: 252 13:47:40 -310.723556 4.655286 BFGS: 253 13:47:40 -311.022567 4.459987 BFGS: 254 13:47:41 -311.325843 4.246741 BFGS: 255 13:47:42 -311.634562 4.016268 BFGS: 256 13:47:42 -311.949934 3.993688 BFGS: 257 13:47:43 -312.274529 4.061121 BFGS: 258 13:47:44 -312.609826 4.353724 BFGS: 259 13:47:44 -312.958145 4.631351 BFGS: 260 13:47:45 -313.321253 4.894821 BFGS: 261 13:47:46 -313.701873 5.143301 BFGS: 262 13:47:46 -314.102239 5.376875 BFGS: 263 13:47:47 -314.524931 5.597424 BFGS: 264 13:47:48 -314.973688 5.803264 BFGS: 265 13:47:49 -315.451353 6.178157 BFGS: 266 13:47:49 -315.961501 6.826936 BFGS: 267 13:47:50 -316.506543 7.461062 BFGS: 268 13:47:51 -317.070688 8.050878 BFGS: 269 13:47:51 -317.647914 8.589416 BFGS: 270 13:47:52 -318.239336 9.077516 BFGS: 271 13:47:53 -318.844654 9.516321 BFGS: 272 13:47:53 -319.465414 9.910059 BFGS: 273 13:47:54 -320.101157 10.265163 BFGS: 274 13:47:55 -320.752582 10.581147 BFGS: 275 13:47:55 -321.416645 10.866695 BFGS: 276 13:47:56 -322.099541 11.111004 BFGS: 277 13:47:57 -322.787296 11.338368 BFGS: 278 13:47:57 -323.504750 11.495457 BFGS: 279 13:47:58 -324.201019 11.679793 BFGS: 280 13:47:59 -324.950007 11.715053 BFGS: 281 13:47:59 -325.655118 11.829067 BFGS: 282 13:48:00 -326.410414 11.755242 BFGS: 283 13:48:01 -327.146880 11.692167 BFGS: 284 13:48:01 -327.919578 11.438602 BFGS: 285 13:48:02 -328.696334 11.106006 BFGS: 286 13:48:03 -329.517300 10.520069 BFGS: 287 13:48:03 -330.402486 9.764525 BFGS: 288 13:48:04 -331.469943 9.232592 BFGS: 289 13:48:05 -332.855300 9.290780 BFGS: 290 13:48:05 -334.136697 8.696076 BFGS: 291 13:48:06 -335.260645 8.071498 BFGS: 292 13:48:07 -336.180295 7.562257 BFGS: 293 13:48:08 -336.920478 6.942028 BFGS: 294 13:48:08 -337.352842 6.104803 BFGS: 295 13:48:09 -337.778854 5.701461 BFGS: 296 13:48:10 -338.145637 5.238242 BFGS: 297 13:48:10 -338.503033 5.203649 BFGS: 298 13:48:11 -338.851835 5.413225 BFGS: 299 13:48:12 -339.190721 5.656561 BFGS: 300 13:48:13 -339.518708 5.853364 BFGS: 301 13:48:13 -339.830487 5.978684 BFGS: 302 13:48:14 -340.124062 6.254368 BFGS: 303 13:48:15 -340.398915 6.378604 BFGS: 304 13:48:16 -340.657521 6.357890 BFGS: 305 13:48:16 -340.901705 6.228796 BFGS: 306 13:48:17 -341.126438 6.036683 BFGS: 307 13:48:18 -341.338902 5.817051 BFGS: 308 13:48:18 -341.543450 5.596329 BFGS: 309 13:48:19 -341.742753 5.393343 BFGS: 310 13:48:20 -341.937825 5.214046 BFGS: 311 13:48:21 -342.128229 5.065232 BFGS: 312 13:48:21 -342.313719 4.945283 BFGS: 313 13:48:22 -342.493030 4.854741 BFGS: 314 13:48:23 -342.665681 4.791640 BFGS: 315 13:48:23 -342.831461 4.751196 BFGS: 316 13:48:24 -342.990792 4.731268 BFGS: 317 13:48:25 -343.144078 4.728528 BFGS: 318 13:48:25 -343.292769 4.737783 BFGS: 319 13:48:26 -343.437864 4.754853 BFGS: 320 13:48:27 -343.580588 4.777345 BFGS: 321 13:48:27 -343.721820 4.799844 BFGS: 322 13:48:28 -343.862263 4.821181 BFGS: 323 13:48:29 -344.002673 4.838309 BFGS: 324 13:48:30 -344.143676 4.848761 BFGS: 325 13:48:31 -344.285510 4.850708 BFGS: 326 13:48:31 -344.428321 4.844212 BFGS: 327 13:48:32 -344.572042 4.828519 BFGS: 328 13:48:33 -344.716476 4.803370 BFGS: 329 13:48:34 -344.861390 4.765693 BFGS: 330 13:48:34 -345.007870 4.714957 BFGS: 331 13:48:35 -345.155540 4.650350 BFGS: 332 13:48:36 -345.304055 4.572401 BFGS: 333 13:48:37 -345.452352 4.481696 BFGS: 334 13:48:37 -345.600892 4.380504 BFGS: 335 13:48:38 -345.749154 4.265930 BFGS: 336 13:48:39 -345.896328 4.141369 BFGS: 337 13:48:40 -346.042119 4.003777 BFGS: 338 13:48:41 -346.187243 3.859326 BFGS: 339 13:48:41 -346.329959 3.703244 BFGS: 340 13:48:42 -346.471480 3.542540 BFGS: 341 13:48:43 -346.609471 3.372683 BFGS: 342 13:48:44 -346.745675 3.231680 BFGS: 343 13:48:45 -346.878069 3.287431 BFGS: 344 13:48:45 -347.009027 3.377621 BFGS: 345 13:48:46 -347.136067 3.401601 BFGS: 346 13:48:47 -347.261500 3.491565 BFGS: 347 13:48:48 -347.382635 3.492319 BFGS: 348 13:48:48 -347.502136 3.561749 BFGS: 349 13:48:49 -347.618133 3.558568 BFGS: 350 13:48:50 -347.732474 3.596893 BFGS: 351 13:48:51 -347.842873 3.594829 BFGS: 352 13:48:52 -347.952167 3.613156 BFGS: 353 13:48:53 -348.059482 3.604989 BFGS: 354 13:48:53 -348.164936 3.618097 BFGS: 355 13:48:54 -348.268695 3.646151 BFGS: 356 13:48:55 -348.372369 3.672658 BFGS: 357 13:48:56 -348.473439 3.695161 BFGS: 358 13:48:57 -348.574492 3.718150 BFGS: 359 13:48:57 -348.675185 3.737381 BFGS: 360 13:48:58 -348.775730 3.758233 BFGS: 361 13:48:59 -348.876070 3.777516 BFGS: 362 13:49:00 -348.977172 3.797884 BFGS: 363 13:49:01 -349.078638 3.818264 BFGS: 364 13:49:02 -349.180585 3.842372 BFGS: 365 13:49:02 -349.281934 3.865323 BFGS: 366 13:49:03 -349.384505 3.894609 BFGS: 367 13:49:04 -349.487136 3.921049 BFGS: 368 13:49:05 -349.590247 3.953615 BFGS: 369 13:49:06 -349.693359 3.991353 BFGS: 370 13:49:07 -349.796322 4.028032 BFGS: 371 13:49:08 -349.900512 4.067383 BFGS: 372 13:49:08 -350.005700 4.109912 BFGS: 373 13:49:09 -350.109120 4.162497 BFGS: 374 13:49:10 -350.212564 4.215151 BFGS: 375 13:49:11 -350.317154 4.270768 BFGS: 376 13:49:12 -350.423462 4.330871 BFGS: 377 13:49:13 -350.529700 4.394341 BFGS: 378 13:49:13 -350.641016 4.452011 BFGS: 379 13:49:14 -350.758422 4.503423 BFGS: 380 13:49:15 -350.877037 4.561687 BFGS: 381 13:49:16 -350.997799 4.620391 BFGS: 382 13:49:17 -351.118523 4.682484 BFGS: 383 13:49:18 -351.240008 4.746058 BFGS: 384 13:49:18 -351.362602 4.811132 BFGS: 385 13:49:19 -351.484687 4.881796 BFGS: 386 13:49:20 -351.608205 4.953264 BFGS: 387 13:49:21 -351.730989 5.030494 BFGS: 388 13:49:22 -351.856130 5.086996 BFGS: 389 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-499.117053 17.796112 BFGS: 735 13:57:17 -499.669798 17.670783 BFGS: 736 13:57:19 -500.296213 17.593899 BFGS: 737 13:57:21 -500.864129 17.446804 BFGS: 738 13:57:23 -501.539655 17.576971 BFGS: 739 13:57:26 -502.120117 17.635279 BFGS: 740 13:57:28 -502.857114 17.730388 BFGS: 741 13:57:30 -503.456628 17.809686 BFGS: 742 13:57:32 -504.256269 17.777363 BFGS: 743 13:57:34 -504.889076 17.866508 BFGS: 744 13:57:36 -505.717226 17.709672 BFGS: 745 13:57:38 -506.410186 17.720354 BFGS: 746 13:57:40 -507.244994 17.489817 BFGS: 747 13:57:42 -508.015071 17.347268 BFGS: 748 13:57:44 -508.817912 17.056341 BFGS: 749 13:57:46 -509.575494 16.785202 BFGS: 750 13:57:48 -510.320639 16.431718 BFGS: 751 13:57:51 -511.018707 16.093580 BFGS: 752 13:57:53 -511.708681 15.686302 BFGS: 753 13:57:55 -512.356754 15.305031 BFGS: 754 13:57:57 -512.999893 14.855670 BFGS: 755 13:57:59 -513.600637 14.472589 BFGS: 756 13:58:01 -514.200830 14.004614 BFGS: 757 13:58:04 -514.762058 13.615374 BFGS: 758 13:58:06 -515.321129 13.487382 BFGS: 759 13:58:08 -515.853157 13.531628 BFGS: 760 13:58:10 -516.376126 13.588588 BFGS: 761 13:58:12 -516.882660 13.620491 BFGS: 762 13:58:15 -517.378584 13.652923 BFGS: 763 13:58:17 -517.864212 13.667965 BFGS: 764 13:58:19 -518.338504 13.678458 BFGS: 765 13:58:21 -518.807125 13.676478 BFGS: 766 13:58:23 -519.263275 13.666851 BFGS: 767 13:58:25 -519.718237 13.650677 BFGS: 768 13:58:27 -520.162238 13.621747 BFGS: 769 13:58:29 -520.606225 13.589884 BFGS: 770 13:58:31 -521.039209 13.545865 BFGS: 771 13:58:33 -521.477947 13.503894 BFGS: 772 13:58:35 -521.906198 13.444423 BFGS: 773 13:58:37 -522.342437 13.390482 BFGS: 774 13:58:39 -522.771160 13.321822 BFGS: 775 13:58:41 -523.210321 13.258416 BFGS: 776 13:58:44 -523.648723 13.179996 BFGS: 777 13:58:46 -524.095060 13.108730 BFGS: 778 13:58:48 -524.545397 13.029304 BFGS: 779 13:58:50 -525.008123 12.952700 BFGS: 780 13:58:52 -525.476684 12.870121 BFGS: 781 13:58:54 -525.955795 12.790737 BFGS: 782 13:58:57 -526.437026 12.705593 BFGS: 783 13:58:59 -526.918558 12.621431 BFGS: 784 13:59:01 -527.399821 12.535297 BFGS: 785 13:59:04 -527.881394 12.443481 BFGS: 786 13:59:06 -528.366237 12.348717 BFGS: 787 13:59:09 -528.858003 12.247118 BFGS: 788 13:59:12 -529.361185 12.138929 BFGS: 789 13:59:14 -529.873636 12.022174 BFGS: 790 13:59:17 -530.397862 11.893810 BFGS: 791 13:59:19 -530.932488 11.756437 BFGS: 792 13:59:22 -531.477044 11.605791 BFGS: 793 13:59:24 -532.033017 11.444631 BFGS: 794 13:59:27 -532.598624 11.267398 BFGS: 795 13:59:29 -533.175250 11.078700 BFGS: 796 13:59:32 -533.760395 10.873832 BFGS: 797 13:59:34 -534.353744 10.927345 BFGS: 798 13:59:36 -534.956109 11.128330 BFGS: 799 13:59:39 -535.569632 11.677539 BFGS: 800 13:59:41 -536.187625 12.172664 BFGS: 801 13:59:42 -536.792277 12.667981 BFGS: 802 13:59:44 -537.388753 13.001802 BFGS: 803 13:59:46 -537.957568 13.494298 BFGS: 804 13:59:48 -538.539088 13.302840 BFGS: 805 13:59:50 -539.100973 14.013809 BFGS: 806 13:59:51 -539.724730 13.560373 BFGS: 807 13:59:53 -540.341468 13.635624 BFGS: 808 13:59:55 -540.983931 13.285886 BFGS: 809 13:59:57 -541.622850 12.851810 BFGS: 810 13:59:59 -542.294685 12.098883 BFGS: 811 14:00:01 -542.978203 11.159882 BFGS: 812 14:00:04 -543.735273 10.451019 BFGS: 813 14:00:06 -544.463262 10.121458 BFGS: 814 14:00:08 -545.362061 9.663802 BFGS: 815 14:00:10 -546.013998 9.627706 BFGS: 816 14:00:12 -547.320002 9.856034 BFGS: 817 14:00:15 -548.264108 10.336718 BFGS: 818 14:00:17 -549.336573 11.138074 BFGS: 819 14:00:19 -550.396659 11.062556 BFGS: 820 14:00:21 -551.196252 11.007848 BFGS: 821 14:00:24 -551.859476 11.095867 BFGS: 822 14:00:26 -552.515018 11.386721 BFGS: 823 14:00:29 -553.076418 12.148035 BFGS: 824 14:00:31 -553.699686 12.040637 BFGS: 825 14:00:34 -554.383390 12.852777 BFGS: 826 14:00:36 -555.205613 13.980896 BFGS: 827 14:00:39 -556.222245 15.094976 BFGS: 828 14:00:41 -557.084090 16.182598 BFGS: 829 14:00:44 -557.939497 17.036285 BFGS: 830 14:00:46 -558.643569 17.649901 BFGS: 831 14:00:49 -559.420003 18.303007 BFGS: 832 14:00:52 -560.083013 18.757435 BFGS: 833 14:00:54 -560.779155 19.234854 BFGS: 834 14:00:56 -561.435936 19.661612 BFGS: 835 14:00:59 -562.097097 20.073827 BFGS: 836 14:01:01 -562.750297 20.453341 BFGS: 837 14:01:04 -563.397911 20.839973 BFGS: 838 14:01:06 -564.048542 21.207607 BFGS: 839 14:01:09 -564.692356 21.579854 BFGS: 840 14:01:11 -565.348942 21.939675 BFGS: 841 14:01:14 -565.990989 22.302686 BFGS: 842 14:01:16 -566.659655 22.648196 BFGS: 843 14:01:19 -567.297921 23.019500 BFGS: 844 14:01:21 -567.984724 23.377938 BFGS: 845 14:01:23 -568.624760 23.735768 BFGS: 846 14:01:26 -569.328081 24.116584 BFGS: 847 14:01:28 -569.991373 24.467779 BFGS: 848 14:01:30 -570.712235 24.849498 BFGS: 849 14:01:32 -571.403346 25.179851 BFGS: 850 14:01:34 -572.158418 25.583649 BFGS: 851 14:01:36 -572.887400 25.865981 BFGS: 852 14:01:39 -573.691882 26.272055 BFGS: 853 14:01:41 -574.469802 26.500916 BFGS: 854 14:01:43 -575.345661 26.871991 BFGS: 855 14:01:45 -576.216668 27.047768 BFGS: 856 14:01:47 -577.224188 27.316942 BFGS: 857 14:01:50 -578.272701 27.350173 BFGS: 858 14:01:52 -579.533352 27.414432 BFGS: 859 14:01:54 -580.922850 27.126737 BFGS: 860 14:01:56 -582.852623 26.675615 BFGS: 861 14:01:59 -584.562737 26.218734 BFGS: 862 14:02:01 -586.203870 26.214690 BFGS: 863 14:02:03 -587.755498 24.747636 BFGS: 864 14:02:05 -589.398889 24.299668 BFGS: 865 14:02:07 -590.927387 22.683384 BFGS: 866 14:02:10 -592.526325 21.542418 BFGS: 867 14:02:12 -594.129520 20.468170 BFGS: 868 14:02:15 -595.938066 18.986517 BFGS: 869 14:02:17 -597.328162 18.199649 BFGS: 870 14:02:20 -598.980795 17.053362 BFGS: 871 14:02:22 -600.430647 16.189522 BFGS: 872 14:02:25 -602.007769 15.178201 BFGS: 873 14:02:28 -603.555874 14.168542 BFGS: 874 14:02:30 -605.179466 13.051715 BFGS: 875 14:02:33 -606.700767 11.933648 BFGS: 876 14:02:35 -608.057057 11.284116 BFGS: 877 14:02:38 -609.284419 12.012403 BFGS: 878 14:02:40 -610.408524 12.785221 BFGS: 879 14:02:42 -611.462496 13.582604 BFGS: 880 14:02:44 -612.481739 14.407954 BFGS: 881 14:02:47 -613.512814 15.225931 BFGS: 882 14:02:49 -614.601203 16.003544 BFGS: 883 14:02:51 -615.797119 16.687348 BFGS: 884 14:02:53 -617.052481 17.190654 BFGS: 885 14:02:56 -618.344416 17.421471 BFGS: 886 14:02:58 -619.705845 17.375048 BFGS: 887 14:03:00 -621.157773 16.854424 BFGS: 888 14:03:02 -622.467948 16.059217 BFGS: 889 14:03:04 -623.735215 14.610991 BFGS: 890 14:03:06 -624.707012 13.678930 BFGS: 891 14:03:08 -625.770056 12.146265 BFGS: 892 14:03:11 -626.535532 11.458161 BFGS: 893 14:03:13 -627.308555 10.790274 BFGS: 894 14:03:15 -627.946957 10.421567 BFGS: 895 14:03:17 -628.521495 10.288537 BFGS: 896 14:03:20 -629.033210 10.301867 BFGS: 897 14:03:22 -629.488134 10.464592 BFGS: 898 14:03:24 -629.939065 10.711602 BFGS: 899 14:03:26 -630.366501 10.963945 BFGS: 900 14:03:28 -630.842017 11.185193 BFGS: 901 14:03:31 -631.335852 11.286970 BFGS: 902 14:03:33 -631.902035 11.009325 BFGS: 903 14:03:35 -632.259043 10.627826 BFGS: 904 14:03:37 -632.616688 9.877931 BFGS: 905 14:03:40 -632.953330 9.625843 BFGS: 906 14:03:42 -633.423497 9.185878 BFGS: 907 14:03:44 -633.976478 9.301149 BFGS: 908 14:03:46 -634.650830 9.073590 BFGS: 909 14:03:49 -635.393716 8.835853 BFGS: 910 14:03:51 -636.144461 8.323968 BFGS: 911 14:03:53 -636.824540 7.719043 BFGS: 912 14:03:55 -637.394128 6.906218 BFGS: 913 14:03:58 -637.806691 6.037328 BFGS: 914 14:04:00 -638.013909 5.825986 BFGS: 915 14:04:02 -638.415017 5.707819 BFGS: 916 14:04:04 -638.739103 5.990850 BFGS: 917 14:04:06 -639.024287 6.380910 BFGS: 918 14:04:08 -639.208579 6.511203 BFGS: 919 14:04:10 -639.310322 6.641176 BFGS: 920 14:04:13 -639.396663 6.464585 BFGS: 921 14:04:15 -639.575558 6.108561 BFGS: 922 14:04:17 -639.686084 5.915339 BFGS: 923 14:04:20 -639.793764 6.205071 BFGS: 924 14:04:22 -639.815032 6.117956 BFGS: 925 14:04:25 -639.850155 6.086649 BFGS: 926 14:04:27 -639.883136 6.177883 BFGS: 927 14:04:30 -639.931787 6.344746 BFGS: 928 14:04:32 -639.988015 6.433813 BFGS: 929 14:04:34 -640.056571 6.351537 BFGS: 930 14:04:36 -640.108526 6.130607 BFGS: 931 14:04:38 -640.143282 5.914723 BFGS: 932 14:04:40 -640.172479 5.812758 BFGS: 933 14:04:42 -640.215892 5.790085 BFGS: 934 14:04:44 -640.298409 6.066415 BFGS: 935 14:04:46 -640.457403 6.598431 BFGS: 936 14:04:48 -640.697972 6.808922 BFGS: 937 14:04:50 -640.956299 6.365436 BFGS: 938 14:04:53 -641.168125 5.866008 BFGS: 939 14:04:55 -641.372338 5.702275 BFGS: 940 14:04:58 -641.686390 5.337510 BFGS: 941 14:05:00 -642.335135 4.547549 BFGS: 942 14:05:02 -643.319283 4.840953 BFGS: 943 14:05:04 -644.072716 5.056325 BFGS: 944 14:05:06 -644.761059 4.828558 BFGS: 945 14:05:08 -645.374947 4.265060 BFGS: 946 14:05:10 -645.886743 3.419690 BFGS: 947 14:05:13 -646.253906 2.314153 BFGS: 948 14:05:15 -646.435236 1.095282 BFGS: 949 14:05:17 -646.455163 1.120210 BFGS: 950 14:05:19 -646.468502 1.246590 BFGS: 951 14:05:22 -646.479662 1.316303 BFGS: 952 14:05:24 -646.492266 1.339350 BFGS: 953 14:05:26 -646.505600 1.266872 BFGS: 954 14:05:28 -646.524514 1.084702 BFGS: 955 14:05:31 -646.544399 0.866542 BFGS: 956 14:05:33 -646.560759 0.917909 BFGS: 957 14:05:36 -646.569742 0.946610 BFGS: 958 14:05:38 -646.574961 0.933110 BFGS: 959 14:05:40 -646.578606 0.889493 BFGS: 960 14:05:42 -646.581417 0.913582 BFGS: 961 14:05:44 -646.583820 0.960932 BFGS: 962 14:05:46 -646.585520 0.960314 BFGS: 963 14:05:48 -646.586691 0.912771 BFGS: 964 14:05:50 -646.587315 0.879888 BFGS: 965 14:05:52 -646.587693 0.883091 BFGS: 966 14:05:54 -646.587849 0.886504 BFGS: 967 14:05:56 -646.588042 0.894407 BFGS: 968 14:05:58 -646.588129 0.895207 BFGS: 969 14:06:00 -646.588758 0.921241 BFGS: 970 14:06:02 -646.589947 0.938202 BFGS: 971 14:06:04 -646.593272 0.954938 BFGS: 972 14:06:06 -646.601111 0.942316 BFGS: 973 14:06:09 -646.619063 0.944943 BFGS: 974 14:06:11 -646.653226 1.022015 BFGS: 975 14:06:13 -646.697273 1.335983 BFGS: 976 14:06:15 -646.726557 1.454367 BFGS: 977 14:06:17 -646.734401 1.333826 BFGS: 978 14:06:20 -646.735839 1.252220 BFGS: 979 14:06:22 -646.736430 1.205489 BFGS: 980 14:06:24 -646.736680 1.186752 BFGS: 981 14:06:26 -646.736808 1.175818 BFGS: 982 14:06:28 -646.736848 1.175177 BFGS: 983 14:06:30 -646.737423 1.175504 BFGS: 984 14:06:33 -646.739396 1.174290 BFGS: 985 14:06:35 -646.743398 1.173312 BFGS: 986 14:06:37 -646.753626 1.153481 BFGS: 987 14:06:39 -646.775867 1.102940 BFGS: 988 14:06:41 -646.814105 1.284967 BFGS: 989 14:06:44 -646.853517 1.215982 BFGS: 990 14:06:46 -646.871876 0.958400 BFGS: 991 14:06:48 -646.875409 0.891411 BFGS: 992 14:06:50 -646.875989 0.875858 BFGS: 993 14:06:52 -646.876230 0.866946 BFGS: 994 14:06:54 -646.876322 0.862778 BFGS: 995 14:06:57 -646.876360 0.861349 BFGS: 996 14:06:59 -646.876369 0.861524 BFGS: 997 14:07:01 -646.876399 0.863696 BFGS: 998 14:07:03 -646.876422 0.865262 BFGS: 999 14:07:05 -646.876516 0.869713 BFGS: 1000 14:07:07 -646.876717 0.876164 BFGS: 1001 14:07:09 -646.877271 0.886881 BFGS: 1002 14:07:11 -646.878677 0.904040 BFGS: 1003 14:07:13 -646.882357 0.928878 BFGS: 1004 14:07:15 -646.891744 1.123413 BFGS: 1005 14:07:17 -646.914903 1.447360 BFGS: 1006 14:07:19 -646.966565 1.814227 BFGS: 1007 14:07:21 -647.054838 1.972879 BFGS: 1008 14:07:24 -647.139168 1.482150 BFGS: 1009 14:07:26 -647.184718 1.024659 BFGS: 1010 14:07:28 -647.193349 0.938455 BFGS: 1011 14:07:30 -647.193725 0.867378 BFGS: 1012 14:07:32 -647.194019 0.885748 BFGS: 1013 14:07:34 -647.194104 0.890802 BFGS: 1014 14:07:36 -647.194193 0.900749 BFGS: 1015 14:07:38 -647.194228 0.903516 BFGS: 1016 14:07:40 -647.194347 0.909919 BFGS: 1017 14:07:43 -647.194625 0.919816 BFGS: 1018 14:07:45 -647.195249 0.931771 BFGS: 1019 14:07:47 -647.197108 0.945999 BFGS: 1020 14:07:49 -647.201356 0.939591 BFGS: 1021 14:07:51 -647.210634 0.868993 BFGS: 1022 14:07:53 -647.227023 0.651471 BFGS: 1023 14:07:55 -647.243961 0.306122 BFGS: 1024 14:07:57 -647.251515 0.148736 BFGS: 1025 14:07:59 -647.252957 0.058509 BFGS: 1026 14:08:01 -647.253134 0.017364 BFGS: 1027 14:08:03 -647.253159 0.011296 BFGS: 1028 14:08:05 -647.253169 0.007148 BFGS: 1029 14:08:07 -647.253171 0.003417 BFGS: 1030 14:08:09 -647.253171 0.001104 BFGS: 1031 14:08:12 -647.253171 0.000253 BFGS: 1032 14:08:14 -647.253171 0.000080 BFGS: 1033 14:08:17 -647.253171 0.000017 BFGS: 1034 14:08:20 -647.253171 0.000003 BFGS: 1035 14:08:22 -647.253171 0.000001 BFGS: 1036 14:08:24 -647.253171 0.000000 BFGS: 1037 14:08:26 -647.253171 0.000000 BFGS: 1038 14:08:28 -647.253171 0.000000 BFGS: 1039 14:08:30 -647.253171 0.000000 BFGS: 1040 14:08:32 -647.253171 0.000000 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.