element(s): ['F', 'I'] AFLOW prototype label: A7B_oC32_41_a3b_a Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.117', '1.0183503', '0.7047384', '0.70502634', '0.0018732689', '0.91842676', '0.090485193', '0.24200469', '0.88554142', '0.65986473', '0.41050665', '0.83757218', '0.38090861', '0.50178885'] Parameter values for parameter set 1: ['9.6689', '0.81608042', '0.70404079', '0.23339007', '0.51145521', '0.65172109', '0.63898117', '0.44648991', '0.61695349', '0.99828218', '0.23739759', '0.095570975', '0.20345725', '0.47970986'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'I'] representative atom coordinates = [[0. 0. 0.70502634] [0.91842676 0.59048519 0.74200469] [0.88554142 0.15986473 0.91050665] [0.83757218 0.88090861 0.00178885] [0. 0. 0.00187327]] spacegroup = 41 cell = [[9.117, 0, 0], [0, 9.2843, 0], [0, 0, 6.4251]] ========================================= Step Time Energy fmax BFGS: 0 16:59:26 -46.046510 6.060111 BFGS: 1 16:59:26 -48.208439 2.452095 BFGS: 2 16:59:26 -48.981717 0.797242 BFGS: 3 16:59:26 -49.086675 0.282730 BFGS: 4 16:59:27 -49.098303 0.333534 BFGS: 5 16:59:27 -49.106700 0.362998 BFGS: 6 16:59:27 -49.129931 0.430895 BFGS: 7 16:59:28 -49.161527 0.483909 BFGS: 8 16:59:28 -49.194827 0.537227 BFGS: 9 16:59:29 -49.230135 0.610750 BFGS: 10 16:59:29 -49.266893 0.671935 BFGS: 11 16:59:30 -49.304813 0.724076 BFGS: 12 16:59:30 -49.343616 0.771504 BFGS: 13 16:59:31 -49.382628 0.815438 BFGS: 14 16:59:31 -49.421815 0.857934 BFGS: 15 16:59:31 -49.461260 0.898946 BFGS: 16 16:59:32 -49.501100 0.937052 BFGS: 17 16:59:32 -49.541265 0.973368 BFGS: 18 16:59:33 -49.581804 1.008028 BFGS: 19 16:59:33 -49.622838 1.041055 BFGS: 20 16:59:34 -49.664451 1.072401 BFGS: 21 16:59:34 -49.706620 1.102267 BFGS: 22 16:59:34 -49.749410 1.130691 BFGS: 23 16:59:35 -49.793123 1.157713 BFGS: 24 16:59:35 -49.837663 1.183305 BFGS: 25 16:59:36 -49.882992 1.207595 BFGS: 26 16:59:36 -49.929159 1.230652 BFGS: 27 16:59:36 -49.976219 1.252503 BFGS: 28 16:59:37 -50.024329 1.273195 BFGS: 29 16:59:37 -50.073588 1.292926 BFGS: 30 16:59:37 -50.123999 1.311361 BFGS: 31 16:59:38 -50.175489 1.328773 BFGS: 32 16:59:38 -50.228102 1.345193 BFGS: 33 16:59:39 -50.281939 1.358447 BFGS: 34 16:59:39 -50.337066 1.372963 BFGS: 35 16:59:39 -50.393459 1.386614 BFGS: 36 16:59:40 -50.451239 1.399394 BFGS: 37 16:59:40 -50.510341 1.411348 BFGS: 38 16:59:40 -50.570865 1.422501 BFGS: 39 16:59:41 -50.632910 1.432867 BFGS: 40 16:59:41 -50.696384 1.442497 BFGS: 41 16:59:42 -50.761324 1.451404 BFGS: 42 16:59:42 -50.827761 1.459617 BFGS: 43 16:59:43 -50.895800 1.467159 BFGS: 44 16:59:43 -50.965553 1.474062 BFGS: 45 16:59:43 -51.036987 1.480046 BFGS: 46 16:59:44 -51.110091 1.485691 BFGS: 47 16:59:44 -51.184859 1.490751 BFGS: 48 16:59:45 -51.261358 1.494383 BFGS: 49 16:59:45 -51.339879 1.498278 BFGS: 50 16:59:45 -51.420241 1.501597 BFGS: 51 16:59:46 -51.502409 1.504397 BFGS: 52 16:59:46 -51.586399 1.506712 BFGS: 53 16:59:47 -51.672242 1.508550 BFGS: 54 16:59:47 -51.760039 1.509917 BFGS: 55 16:59:48 -51.849827 1.510810 BFGS: 56 16:59:48 -51.941793 1.511254 BFGS: 57 16:59:49 -52.035934 1.511222 BFGS: 58 16:59:50 -52.132095 1.510766 BFGS: 59 16:59:50 -52.230308 1.509892 BFGS: 60 16:59:50 -52.330608 1.508604 BFGS: 61 16:59:51 -52.433141 1.506911 BFGS: 62 16:59:51 -52.537923 1.504799 BFGS: 63 16:59:52 -52.644994 1.501629 BFGS: 64 16:59:52 -52.754367 1.498734 BFGS: 65 16:59:53 -52.866003 1.495461 BFGS: 66 16:59:53 -52.980032 1.491811 BFGS: 67 16:59:54 -53.096487 1.487788 BFGS: 68 16:59:54 -53.215322 1.483393 BFGS: 69 16:59:55 -53.336578 1.478630 BFGS: 70 16:59:55 -53.460295 1.473502 BFGS: 71 16:59:55 -53.586654 1.468009 BFGS: 72 16:59:56 -53.715520 1.483534 BFGS: 73 16:59:56 -53.847036 1.501115 BFGS: 74 16:59:56 -53.981433 1.517123 BFGS: 75 16:59:57 -54.118522 1.533382 BFGS: 76 16:59:57 -54.258372 1.550172 BFGS: 77 16:59:57 -54.401144 1.566920 BFGS: 78 16:59:57 -54.546928 1.585780 BFGS: 79 16:59:58 -54.695665 1.603050 BFGS: 80 16:59:58 -54.847376 1.622291 BFGS: 81 16:59:58 -55.002284 1.640146 BFGS: 82 16:59:59 -55.160297 1.658311 BFGS: 83 16:59:59 -55.321483 1.676797 BFGS: 84 16:59:59 -55.485918 1.695618 BFGS: 85 17:00:00 -55.653678 1.714788 BFGS: 86 17:00:00 -55.824846 1.734323 BFGS: 87 17:00:01 -55.999591 1.754218 BFGS: 88 17:00:01 -56.178106 1.775409 BFGS: 89 17:00:02 -56.360318 1.796168 BFGS: 90 17:00:02 -56.546328 1.817360 BFGS: 91 17:00:03 -56.736250 1.839016 BFGS: 92 17:00:03 -56.930503 1.862822 BFGS: 93 17:00:03 -57.129004 1.885598 BFGS: 94 17:00:04 -57.331809 1.908882 BFGS: 95 17:00:04 -57.539080 1.932718 BFGS: 96 17:00:05 -57.750993 1.957149 BFGS: 97 17:00:05 -57.967842 1.984792 BFGS: 98 17:00:06 -58.189860 2.010636 BFGS: 99 17:00:06 -58.417265 2.038472 BFGS: 100 17:00:06 -58.650268 2.068396 BFGS: 101 17:00:07 -58.889307 2.096666 BFGS: 102 17:00:07 -59.134493 2.125837 BFGS: 103 17:00:08 -59.386184 2.155987 BFGS: 104 17:00:08 -59.644785 2.187197 BFGS: 105 17:00:08 -59.910754 2.219561 BFGS: 106 17:00:08 -60.184683 2.253227 BFGS: 107 17:00:09 -60.467088 2.288206 BFGS: 108 17:00:09 -60.758684 2.325948 BFGS: 109 17:00:09 -61.060255 2.366544 BFGS: 110 17:00:10 -61.372435 2.406488 BFGS: 111 17:00:10 -61.696437 2.451055 BFGS: 112 17:00:11 -62.033290 2.497309 BFGS: 113 17:00:11 -62.384550 2.544093 BFGS: 114 17:00:12 -62.751883 2.593708 BFGS: 115 17:00:12 -63.137434 2.646568 BFGS: 116 17:00:13 -63.543694 2.702930 BFGS: 117 17:00:13 -63.973832 2.763957 BFGS: 118 17:00:14 -64.431557 2.829299 BFGS: 119 17:00:14 -64.921522 2.900113 BFGS: 120 17:00:14 -65.449710 2.977647 BFGS: 121 17:00:14 -66.023510 3.062076 BFGS: 122 17:00:14 -66.651882 3.154784 BFGS: 123 17:00:14 -67.346294 3.258791 BFGS: 124 17:00:14 -68.120418 3.373806 BFGS: 125 17:00:14 -68.991333 3.498890 BFGS: 126 17:00:14 -69.976858 3.631462 BFGS: 127 17:00:14 -71.093357 3.769869 BFGS: 128 17:00:14 -72.345763 3.904311 BFGS: 129 17:00:15 -73.707688 4.016373 BFGS: 130 17:00:15 -75.086385 4.074156 BFGS: 131 17:00:15 -76.304718 4.046654 BFGS: 132 17:00:16 -77.227550 3.948412 BFGS: 133 17:00:16 -77.928407 3.839879 BFGS: 134 17:00:17 -78.542142 3.756324 BFGS: 135 17:00:17 -79.135834 3.691991 BFGS: 136 17:00:17 -79.731574 3.642515 BFGS: 137 17:00:18 -80.335857 3.598885 BFGS: 138 17:00:18 -80.948758 3.556938 BFGS: 139 17:00:19 -81.568674 3.514152 BFGS: 140 17:00:19 -82.192389 3.468725 BFGS: 141 17:00:19 -82.816282 3.806767 BFGS: 142 17:00:20 -83.440636 4.222301 BFGS: 143 17:00:20 -84.065128 4.659987 BFGS: 144 17:00:21 -84.690048 5.119070 BFGS: 145 17:00:21 -85.315779 5.598856 BFGS: 146 17:00:22 -85.942872 6.098322 BFGS: 147 17:00:22 -86.572243 6.616166 BFGS: 148 17:00:23 -87.204095 7.151798 BFGS: 149 17:00:23 -87.838420 7.703167 BFGS: 150 17:00:24 -88.473967 8.269209 BFGS: 151 17:00:24 -89.110530 8.849579 BFGS: 152 17:00:25 -89.747826 9.442524 BFGS: 153 17:00:25 -90.385620 10.046018 BFGS: 154 17:00:26 -91.023455 10.657064 BFGS: 155 17:00:26 -91.660444 11.273563 BFGS: 156 17:00:26 -92.295845 11.887035 BFGS: 157 17:00:26 -92.928389 12.492900 BFGS: 158 17:00:26 -93.557475 13.085855 BFGS: 159 17:00:26 -94.182453 13.656992 BFGS: 160 17:00:26 -94.803443 14.201835 BFGS: 161 17:00:27 -95.419115 14.713070 BFGS: 162 17:00:27 -96.029543 15.188126 BFGS: 163 17:00:28 -96.636949 15.627087 BFGS: 164 17:00:28 -97.242969 16.030032 BFGS: 165 17:00:29 -97.848236 16.395572 BFGS: 166 17:00:29 -98.452856 16.721099 BFGS: 167 17:00:29 -99.056213 17.002313 BFGS: 168 17:00:30 -99.657524 17.234555 BFGS: 169 17:00:30 -100.256302 17.412383 BFGS: 170 17:00:31 -100.852061 17.538996 BFGS: 171 17:00:31 -101.444561 17.611315 BFGS: 172 17:00:31 -102.033698 17.632387 BFGS: 173 17:00:32 -102.620325 17.604745 BFGS: 174 17:00:32 -103.200049 17.532584 BFGS: 175 17:00:32 -103.771581 17.423103 BFGS: 176 17:00:33 -104.335919 17.281336 BFGS: 177 17:00:33 -104.894252 17.112446 BFGS: 178 17:00:33 -105.448033 16.919196 BFGS: 179 17:00:34 -105.999391 16.709218 BFGS: 180 17:00:34 -106.550462 16.483627 BFGS: 181 17:00:34 -107.102985 16.243098 BFGS: 182 17:00:35 -107.659326 15.994306 BFGS: 183 17:00:35 -108.221001 15.738336 BFGS: 184 17:00:36 -108.789511 15.475399 BFGS: 185 17:00:36 -109.364179 15.208146 BFGS: 186 17:00:36 -109.921724 14.911590 BFGS: 187 17:00:36 -110.410396 14.773901 BFGS: 188 17:00:37 -110.965688 14.436964 BFGS: 189 17:00:37 -111.525716 14.189900 BFGS: 190 17:00:37 -112.092425 13.922420 BFGS: 191 17:00:37 -112.664698 13.652682 BFGS: 192 17:00:38 -113.241875 13.379092 BFGS: 193 17:00:38 -113.823178 13.103283 BFGS: 194 17:00:38 -114.407700 12.829869 BFGS: 195 17:00:38 -114.994882 12.562689 BFGS: 196 17:00:38 -115.583248 12.307248 BFGS: 197 17:00:38 -116.173507 12.064574 BFGS: 198 17:00:38 -116.765218 11.837239 BFGS: 199 17:00:38 -117.357923 11.627582 BFGS: 200 17:00:38 -117.952104 11.440517 BFGS: 201 17:00:38 -118.547955 11.269905 BFGS: 202 17:00:38 -119.143990 11.125297 BFGS: 203 17:00:38 -119.740666 11.002193 BFGS: 204 17:00:38 -120.338319 10.902396 BFGS: 205 17:00:38 -120.936331 10.825865 BFGS: 206 17:00:38 -121.534550 10.773286 BFGS: 207 17:00:39 -122.133438 10.744580 BFGS: 208 17:00:39 -122.734276 10.739081 BFGS: 209 17:00:39 -123.338419 10.754758 BFGS: 210 17:00:39 -123.948328 10.789873 BFGS: 211 17:00:39 -124.559853 10.840270 BFGS: 212 17:00:39 -125.173132 10.905486 BFGS: 213 17:00:39 -125.790043 10.984047 BFGS: 214 17:00:39 -126.410566 11.074700 BFGS: 215 17:00:39 -127.036111 11.174016 BFGS: 216 17:00:39 -127.669081 11.280494 BFGS: 217 17:00:39 -128.311945 11.391177 BFGS: 218 17:00:39 -128.965179 11.503178 BFGS: 219 17:00:39 -129.629806 11.616259 BFGS: 220 17:00:40 -130.308623 11.724991 BFGS: 221 17:00:40 -131.004741 11.830991 BFGS: 222 17:00:40 -131.720570 11.931775 BFGS: 223 17:00:40 -132.459467 12.025068 BFGS: 224 17:00:40 -133.224643 12.109434 BFGS: 225 17:00:40 -134.019725 12.182530 BFGS: 226 17:00:40 -134.848051 12.247468 BFGS: 227 17:00:40 -135.711708 12.295109 BFGS: 228 17:00:40 -136.613424 12.331338 BFGS: 229 17:00:40 -137.555345 12.348416 BFGS: 230 17:00:41 -138.537322 12.355054 BFGS: 231 17:00:41 -139.560492 12.343156 BFGS: 232 17:00:41 -140.624704 12.318930 BFGS: 233 17:00:42 -141.728585 12.275446 BFGS: 234 17:00:42 -142.869181 12.219319 BFGS: 235 17:00:42 -144.043698 12.143604 BFGS: 236 17:00:43 -145.248566 12.053791 BFGS: 237 17:00:43 -146.478506 11.947869 BFGS: 238 17:00:43 -147.727323 11.827256 BFGS: 239 17:00:44 -148.989315 11.692758 BFGS: 240 17:00:44 -150.257104 11.544208 BFGS: 241 17:00:44 -151.523579 11.385819 BFGS: 242 17:00:44 -152.781341 11.218375 BFGS: 243 17:00:44 -154.030394 11.047388 BFGS: 244 17:00:44 -155.271082 10.875478 BFGS: 245 17:00:44 -156.501977 10.702562 BFGS: 246 17:00:44 -157.719275 10.531288 BFGS: 247 17:00:45 -158.919006 10.363017 BFGS: 248 17:00:45 -160.072925 10.202985 BFGS: 249 17:00:45 -161.161319 10.058116 BFGS: 250 17:00:46 -162.190465 9.932581 BFGS: 251 17:00:46 -163.167443 9.829896 BFGS: 252 17:00:47 -164.099764 9.748289 BFGS: 253 17:00:47 -164.995260 9.689821 BFGS: 254 17:00:47 -165.860404 9.652670 BFGS: 255 17:00:48 -166.701397 9.635776 BFGS: 256 17:00:48 -167.523412 9.638457 BFGS: 257 17:00:48 -168.330728 9.657312 BFGS: 258 17:00:48 -169.126971 9.690318 BFGS: 259 17:00:49 -169.914910 9.735440 BFGS: 260 17:00:49 -170.696158 9.792443 BFGS: 261 17:00:49 -171.472364 9.858023 BFGS: 262 17:00:50 -172.244664 9.932882 BFGS: 263 17:00:50 -173.013837 10.016540 BFGS: 264 17:00:50 -173.780068 10.104693 BFGS: 265 17:00:51 -174.543982 10.198395 BFGS: 266 17:00:51 -175.305788 10.296880 BFGS: 267 17:00:51 -176.065745 10.399296 BFGS: 268 17:00:52 -176.823333 10.504201 BFGS: 269 17:00:52 -177.578713 10.615142 BFGS: 270 17:00:52 -178.332178 10.730574 BFGS: 271 17:00:52 -179.083575 10.850640 BFGS: 272 17:00:53 -179.832116 10.972773 BFGS: 273 17:00:53 -180.577573 11.099366 BFGS: 274 17:00:54 -181.319719 11.229686 BFGS: 275 17:00:54 -182.058811 11.365935 BFGS: 276 17:00:54 -182.794797 11.507274 BFGS: 277 17:00:55 -183.527436 11.653949 BFGS: 278 17:00:55 -184.256483 11.805842 BFGS: 279 17:00:55 -184.982314 11.962963 BFGS: 280 17:00:56 -185.702122 12.124053 BFGS: 281 17:00:56 -186.418019 12.291957 BFGS: 282 17:00:56 -187.129958 12.464356 BFGS: 283 17:00:56 -187.838223 12.641929 BFGS: 284 17:00:56 -188.542312 12.823692 BFGS: 285 17:00:56 -189.242437 13.009696 BFGS: 286 17:00:56 -189.938914 13.199465 BFGS: 287 17:00:57 -190.631936 13.392406 BFGS: 288 17:00:57 -191.321792 13.587336 BFGS: 289 17:00:57 -192.008406 13.784802 BFGS: 290 17:00:58 -192.691979 13.983816 BFGS: 291 17:00:58 -193.373156 14.183250 BFGS: 292 17:00:59 -194.052364 14.383048 BFGS: 293 17:00:59 -194.729769 14.582330 BFGS: 294 17:00:59 -195.406131 14.781994 BFGS: 295 17:01:00 -196.080672 14.979153 BFGS: 296 17:01:00 -196.754964 15.174665 BFGS: 297 17:01:01 -197.429588 15.366627 BFGS: 298 17:01:01 -198.105527 15.557985 BFGS: 299 17:01:01 -198.782957 15.745767 BFGS: 300 17:01:02 -199.462271 15.930738 BFGS: 301 17:01:02 -200.144100 16.111225 BFGS: 302 17:01:03 -200.828422 16.288003 BFGS: 303 17:01:03 -201.516192 16.460279 BFGS: 304 17:01:04 -202.208440 16.627848 BFGS: 305 17:01:04 -202.905303 16.790246 BFGS: 306 17:01:04 -203.608321 16.947274 BFGS: 307 17:01:05 -204.318193 17.098339 BFGS: 308 17:01:05 -205.035605 17.243201 BFGS: 309 17:01:05 -205.761939 17.381556 BFGS: 310 17:01:06 -206.497426 17.512928 BFGS: 311 17:01:06 -207.243204 17.636940 BFGS: 312 17:01:06 -208.000027 17.752988 BFGS: 313 17:01:07 -208.768608 17.860420 BFGS: 314 17:01:07 -209.549516 17.958516 BFGS: 315 17:01:07 -210.343378 18.046865 BFGS: 316 17:01:08 -211.150674 18.123037 BFGS: 317 17:01:08 -211.970646 18.185923 BFGS: 318 17:01:08 -212.803486 18.233917 BFGS: 319 17:01:09 -213.647899 18.263415 BFGS: 320 17:01:09 -214.501314 18.270268 BFGS: 321 17:01:09 -215.361461 18.249687 BFGS: 322 17:01:10 -216.226641 18.196586 BFGS: 323 17:01:10 -217.097705 18.105949 BFGS: 324 17:01:10 -217.978794 17.975999 BFGS: 325 17:01:11 -218.878296 17.803847 BFGS: 326 17:01:11 -219.808178 17.581416 BFGS: 327 17:01:11 -220.782579 17.300682 BFGS: 328 17:01:12 -221.818211 16.937349 BFGS: 329 17:01:12 -222.938917 16.445886 BFGS: 330 17:01:12 -224.186086 15.721993 BFGS: 331 17:01:13 -225.677385 14.463208 BFGS: 332 17:01:13 -226.891724 12.954631 BFGS: 333 17:01:13 -227.912086 11.637910 BFGS: 334 17:01:14 -228.723477 10.781888 BFGS: 335 17:01:14 -229.403099 10.146190 BFGS: 336 17:01:14 -230.029749 9.666254 BFGS: 337 17:01:15 -230.620740 9.245460 BFGS: 338 17:01:15 -231.183289 8.879389 BFGS: 339 17:01:15 -231.732364 8.534337 BFGS: 340 17:01:16 -232.270496 8.206208 BFGS: 341 17:01:16 -232.795092 7.892828 BFGS: 342 17:01:17 -233.308853 7.592274 BFGS: 343 17:01:17 -233.803691 7.311361 BFGS: 344 17:01:17 -234.261635 7.062385 BFGS: 345 17:01:18 -234.688571 6.845413 BFGS: 346 17:01:18 -235.090052 6.661862 BFGS: 347 17:01:18 -235.470795 6.511139 BFGS: 348 17:01:19 -235.835225 6.392575 BFGS: 349 17:01:19 -236.187547 6.307564 BFGS: 350 17:01:19 -236.530853 6.253871 BFGS: 351 17:01:20 -236.868949 6.230989 BFGS: 352 17:01:20 -237.203872 6.254208 BFGS: 353 17:01:20 -237.537865 6.287660 BFGS: 354 17:01:21 -237.871888 6.327633 BFGS: 355 17:01:21 -238.207329 6.406689 BFGS: 356 17:01:21 -238.545281 6.504025 BFGS: 357 17:01:22 -238.885658 6.616229 BFGS: 358 17:01:22 -239.228349 6.739343 BFGS: 359 17:01:22 -239.572506 6.869006 BFGS: 360 17:01:23 -239.916607 7.001951 BFGS: 361 17:01:23 -240.258831 7.132487 BFGS: 362 17:01:24 -240.598323 7.256450 BFGS: 363 17:01:24 -240.931368 7.370355 BFGS: 364 17:01:24 -241.255556 7.469594 BFGS: 365 17:01:25 -241.567793 7.550999 BFGS: 366 17:01:25 -241.865280 7.613214 BFGS: 367 17:01:25 -242.144896 7.656756 BFGS: 368 17:01:26 -242.403745 7.679245 BFGS: 369 17:01:26 -242.639983 7.684214 BFGS: 370 17:01:27 -242.852502 7.675928 BFGS: 371 17:01:27 -243.040559 7.660555 BFGS: 372 17:01:28 -243.205522 7.643948 BFGS: 373 17:01:28 -243.349750 7.632162 BFGS: 374 17:01:28 -243.476768 7.631762 BFGS: 375 17:01:29 -243.592358 7.644433 BFGS: 376 17:01:29 -243.702243 7.672921 BFGS: 377 17:01:29 -243.812875 7.715398 BFGS: 378 17:01:29 -243.930275 7.768693 BFGS: 379 17:01:30 -244.058925 7.830817 BFGS: 380 17:01:30 -244.201037 7.898693 BFGS: 381 17:01:31 -244.357267 7.971895 BFGS: 382 17:01:31 -244.527841 8.049034 BFGS: 383 17:01:32 -244.711859 8.128999 BFGS: 384 17:01:32 -244.907944 8.210172 BFGS: 385 17:01:32 -245.114613 8.291134 BFGS: 386 17:01:33 -245.330406 8.370567 BFGS: 387 17:01:33 -245.553942 8.447335 BFGS: 388 17:01:34 -245.783947 8.520493 BFGS: 389 17:01:34 -246.019246 8.589291 BFGS: 390 17:01:35 -246.258092 8.652003 BFGS: 391 17:01:35 -246.500484 8.709787 BFGS: 392 17:01:35 -246.745549 8.788413 BFGS: 393 17:01:36 -246.990824 8.925685 BFGS: 394 17:01:36 -247.234539 9.061809 BFGS: 395 17:01:37 -247.480155 9.193981 BFGS: 396 17:01:37 -247.723162 9.322625 BFGS: 397 17:01:38 -247.967920 9.447764 BFGS: 398 17:01:38 -248.217589 9.561662 BFGS: 399 17:01:38 -248.499248 9.680840 BFGS: 400 17:01:39 -248.762611 9.789174 BFGS: 401 17:01:39 -249.030421 9.892811 BFGS: 402 17:01:39 -249.306462 9.980338 BFGS: 403 17:01:40 -249.841743 9.927116 BFGS: 404 17:01:40 -250.203157 9.946154 BFGS: 405 17:01:41 -250.518205 10.020055 BFGS: 406 17:01:41 -250.850621 10.078775 BFGS: 407 17:01:41 -251.184190 10.139022 BFGS: 408 17:01:42 -251.519662 10.193102 BFGS: 409 17:01:42 -251.858281 10.238717 BFGS: 410 17:01:42 -252.202349 10.270349 BFGS: 411 17:01:43 -252.556605 10.281445 BFGS: 412 17:01:43 -252.922015 10.270801 BFGS: 413 17:01:43 -253.309542 10.215528 BFGS: 414 17:01:43 -253.741278 10.081141 BFGS: 415 17:01:44 -254.242263 9.822124 BFGS: 416 17:01:44 -254.738704 9.578895 BFGS: 417 17:01:44 -255.180861 9.421599 BFGS: 418 17:01:44 -255.603576 9.337388 BFGS: 419 17:01:45 -255.994990 9.285770 BFGS: 420 17:01:45 -256.363748 9.248532 BFGS: 421 17:01:46 -256.714732 9.223520 BFGS: 422 17:01:46 -257.057958 9.210487 BFGS: 423 17:01:46 -257.399079 9.207364 BFGS: 424 17:01:46 -257.731557 9.212424 BFGS: 425 17:01:47 -258.056700 9.223654 BFGS: 426 17:01:47 -258.375918 9.237895 BFGS: 427 17:01:47 -258.692730 9.253593 BFGS: 428 17:01:48 -259.009185 9.267093 BFGS: 429 17:01:48 -259.328363 9.275791 BFGS: 430 17:01:48 -259.652293 9.277279 BFGS: 431 17:01:49 -259.981890 9.269230 BFGS: 432 17:01:49 -260.317862 9.250338 BFGS: 433 17:01:50 -260.658858 9.220249 BFGS: 434 17:01:50 -260.992154 9.180940 BFGS: 435 17:01:50 -261.320424 9.132349 BFGS: 436 17:01:51 -261.646198 9.074262 BFGS: 437 17:01:51 -261.971994 9.009188 BFGS: 438 17:01:51 -262.303871 8.937965 BFGS: 439 17:01:52 -262.648107 8.864599 BFGS: 440 17:01:52 -263.019585 8.796684 BFGS: 441 17:01:52 -263.443879 8.747269 BFGS: 442 17:01:53 -263.902115 8.750705 BFGS: 443 17:01:53 -264.403715 8.834139 BFGS: 444 17:01:53 -265.023034 9.028854 BFGS: 445 17:01:54 -265.839319 9.386912 BFGS: 446 17:01:54 -266.676440 9.907946 BFGS: 447 17:01:54 -267.147669 10.289799 BFGS: 448 17:01:55 -267.629083 10.481122 BFGS: 449 17:01:55 -268.142312 10.681886 BFGS: 450 17:01:55 -268.668675 10.839385 BFGS: 451 17:01:56 -269.216940 10.991381 BFGS: 452 17:01:56 -269.780896 11.128982 BFGS: 453 17:01:57 -270.365001 11.265069 BFGS: 454 17:01:57 -270.969128 11.397317 BFGS: 455 17:01:58 -271.559739 11.522752 BFGS: 456 17:01:58 -272.129570 11.643366 BFGS: 457 17:01:58 -272.682813 11.759736 BFGS: 458 17:01:59 -273.223314 11.871410 BFGS: 459 17:01:59 -273.751394 11.978552 BFGS: 460 17:01:59 -274.270752 12.082262 BFGS: 461 17:02:00 -274.783526 12.182153 BFGS: 462 17:02:00 -275.291870 12.279481 BFGS: 463 17:02:00 -275.795818 12.371988 BFGS: 464 17:02:01 -276.296880 12.461273 BFGS: 465 17:02:01 -276.795641 12.544860 BFGS: 466 17:02:01 -277.291562 12.625279 BFGS: 467 17:02:02 -277.786142 12.699969 BFGS: 468 17:02:02 -278.277675 12.770254 BFGS: 469 17:02:02 -278.770068 12.835644 BFGS: 470 17:02:03 -279.261652 12.898159 BFGS: 471 17:02:03 -279.757047 12.956341 BFGS: 472 17:02:03 -280.252800 13.011419 BFGS: 473 17:02:04 -280.753689 13.061006 BFGS: 474 17:02:04 -281.252184 13.107500 BFGS: 475 17:02:04 -281.758186 13.150036 BFGS: 476 17:02:05 -282.262478 13.189447 BFGS: 477 17:02:05 -282.778046 13.226189 BFGS: 478 17:02:05 -283.294359 13.262723 BFGS: 479 17:02:06 -283.822880 13.292120 BFGS: 480 17:02:06 -284.348427 13.321003 BFGS: 481 17:02:07 -284.890544 13.343734 BFGS: 482 17:02:07 -285.428948 13.366263 BFGS: 483 17:02:07 -285.986071 13.381621 BFGS: 484 17:02:08 -286.538849 13.396157 BFGS: 485 17:02:08 -287.109078 13.403594 BFGS: 486 17:02:08 -287.680099 13.411063 BFGS: 487 17:02:09 -288.266390 13.410159 BFGS: 488 17:02:09 -288.854982 13.409058 BFGS: 489 17:02:09 -289.458294 13.398685 BFGS: 490 17:02:10 -290.066724 13.387188 BFGS: 491 17:02:10 -290.687830 13.366879 BFGS: 492 17:02:10 -291.315749 13.344448 BFGS: 493 17:02:11 -291.956790 13.311222 BFGS: 494 17:02:11 -292.606228 13.276029 BFGS: 495 17:02:11 -293.271235 13.230814 BFGS: 496 17:02:12 -293.945160 13.181043 BFGS: 497 17:02:12 -294.634843 13.344634 BFGS: 498 17:02:12 -295.334980 13.549553 BFGS: 499 17:02:13 -296.051219 13.754582 BFGS: 500 17:02:13 -296.779263 13.960343 BFGS: 501 17:02:13 -297.525779 14.158417 BFGS: 502 17:02:14 -298.285299 14.342288 BFGS: 503 17:02:14 -299.063040 14.813026 BFGS: 504 17:02:15 -299.857248 15.293131 BFGS: 505 17:02:15 -300.672069 15.786871 BFGS: 506 17:02:15 -301.505082 16.291106 BFGS: 507 17:02:16 -302.363196 16.804616 BFGS: 508 17:02:16 -303.241414 17.322113 BFGS: 509 17:02:16 -304.151314 17.851952 BFGS: 510 17:02:17 -305.083741 18.389363 BFGS: 511 17:02:17 -306.054563 18.940963 BFGS: 512 17:02:18 -307.052741 19.491357 BFGS: 513 17:02:18 -308.097642 20.047626 BFGS: 514 17:02:18 -309.176148 20.602468 BFGS: 515 17:02:19 -310.311807 21.162077 BFGS: 516 17:02:19 -311.498516 21.700238 BFGS: 517 17:02:20 -312.750997 22.240088 BFGS: 518 17:02:20 -314.087363 22.757704 BFGS: 519 17:02:20 -315.504593 23.246728 BFGS: 520 17:02:21 -317.060341 23.698632 BFGS: 521 17:02:21 -318.725841 24.092305 BFGS: 522 17:02:22 -320.641929 24.399594 BFGS: 523 17:02:22 -322.714472 24.569301 BFGS: 524 17:02:22 -325.161470 24.524313 BFGS: 525 17:02:23 -327.616886 24.153685 BFGS: 526 17:02:23 -329.925647 23.492700 BFGS: 527 17:02:24 -331.860846 22.517906 BFGS: 528 17:02:24 -334.297433 21.007761 BFGS: 529 17:02:25 -336.139759 19.387579 BFGS: 530 17:02:25 -338.439473 17.078527 BFGS: 531 17:02:26 -340.016755 15.084623 BFGS: 532 17:02:26 -341.145931 13.516749 BFGS: 533 17:02:27 -342.048912 12.112134 BFGS: 534 17:02:27 -342.796279 10.892215 BFGS: 535 17:02:28 -343.436507 9.774406 BFGS: 536 17:02:28 -343.995692 8.748674 BFGS: 537 17:02:28 -344.492279 7.809897 BFGS: 538 17:02:29 -344.938525 6.935939 BFGS: 539 17:02:29 -345.342709 6.118137 BFGS: 540 17:02:29 -345.711243 5.360958 BFGS: 541 17:02:30 -346.048420 4.662780 BFGS: 542 17:02:30 -346.357530 3.998190 BFGS: 543 17:02:31 -346.640447 3.377568 BFGS: 544 17:02:31 -346.898335 3.302966 BFGS: 545 17:02:31 -347.131349 3.426564 BFGS: 546 17:02:32 -347.339154 3.547802 BFGS: 547 17:02:32 -347.520975 3.664647 BFGS: 548 17:02:33 -347.676240 3.768153 BFGS: 549 17:02:33 -347.804685 3.855111 BFGS: 550 17:02:33 -347.909355 3.917478 BFGS: 551 17:02:34 -348.000618 3.937925 BFGS: 552 17:02:34 -348.106234 3.864089 BFGS: 553 17:02:35 -348.249640 3.612154 BFGS: 554 17:02:35 -348.438134 3.086243 BFGS: 555 17:02:36 -348.546165 2.934164 BFGS: 556 17:02:36 -348.607153 2.678942 BFGS: 557 17:02:37 -348.625721 2.545304 BFGS: 558 17:02:37 -348.639639 2.448811 BFGS: 559 17:02:37 -348.651353 2.390948 BFGS: 560 17:02:38 -348.660315 2.370594 BFGS: 561 17:02:38 -348.671251 2.334163 BFGS: 562 17:02:38 -348.683761 2.356364 BFGS: 563 17:02:39 -348.741019 2.379571 BFGS: 564 17:02:39 -348.799042 2.412069 BFGS: 565 17:02:40 -348.849265 2.501607 BFGS: 566 17:02:40 -348.832392 2.711372 BFGS: 567 17:02:40 -348.980268 2.546365 BFGS: 568 17:02:41 -349.076648 2.662291 BFGS: 569 17:02:41 -349.174126 2.775211 BFGS: 570 17:02:42 -349.272569 2.891079 BFGS: 571 17:02:42 -349.370664 3.010921 BFGS: 572 17:02:43 -349.467198 3.135124 BFGS: 573 17:02:43 -349.561019 3.264103 BFGS: 574 17:02:44 -349.651139 3.396727 BFGS: 575 17:02:44 -349.737044 3.530743 BFGS: 576 17:02:44 -349.818681 3.665124 BFGS: 577 17:02:45 -349.897087 3.795463 BFGS: 578 17:02:45 -349.975135 3.917666 BFGS: 579 17:02:45 -350.057303 4.024823 BFGS: 580 17:02:46 -350.150493 4.109591 BFGS: 581 17:02:46 -350.260894 4.164490 BFGS: 582 17:02:46 -350.397219 4.180739 BFGS: 583 17:02:47 -350.565381 4.149606 BFGS: 584 17:02:47 -350.772944 4.059014 BFGS: 585 17:02:48 -351.024991 3.893261 BFGS: 586 17:02:48 -351.322642 3.630209 BFGS: 587 17:02:49 -351.653097 3.238158 BFGS: 588 17:02:49 -351.957145 2.691328 BFGS: 589 17:02:49 -352.023861 2.545209 BFGS: 590 17:02:50 -352.056427 2.534825 BFGS: 591 17:02:50 -352.088914 2.549800 BFGS: 592 17:02:50 -352.100543 2.551949 BFGS: 593 17:02:51 -352.110860 2.540658 BFGS: 594 17:02:51 -352.120986 2.503449 BFGS: 595 17:02:52 -352.127203 2.450097 BFGS: 596 17:02:52 -352.129515 2.415038 BFGS: 597 17:02:53 -352.131006 2.393282 BFGS: 598 17:02:53 -352.133299 2.368648 BFGS: 599 17:02:53 -352.137810 2.335216 BFGS: 600 17:02:54 -352.146934 2.288733 BFGS: 601 17:02:54 -352.164295 2.228001 BFGS: 602 17:02:54 -352.196487 2.148050 BFGS: 603 17:02:55 -352.248912 2.253563 BFGS: 604 17:02:55 -352.325431 2.264705 BFGS: 605 17:02:55 -352.410344 2.085696 BFGS: 606 17:02:56 -352.476067 1.856571 BFGS: 607 17:02:57 -352.517689 1.723206 BFGS: 608 17:02:57 -352.541591 1.676600 BFGS: 609 17:02:58 -352.550198 1.678840 BFGS: 610 17:02:58 -352.553628 1.685990 BFGS: 611 17:02:59 -352.556970 1.681858 BFGS: 612 17:02:59 -352.562806 1.664007 BFGS: 613 17:02:59 -352.576391 1.615059 BFGS: 614 17:02:59 -352.608268 1.505448 BFGS: 615 17:02:59 -352.681971 1.452750 BFGS: 616 17:03:00 -352.836620 1.339387 BFGS: 617 17:03:00 -353.071438 1.091079 BFGS: 618 17:03:00 -353.231399 1.081061 BFGS: 619 17:03:01 -353.363430 0.978823 BFGS: 620 17:03:01 -353.472756 0.863487 BFGS: 621 17:03:02 -353.568669 0.762031 BFGS: 622 17:03:02 -353.654817 0.684209 BFGS: 623 17:03:02 -353.735736 0.636662 BFGS: 624 17:03:03 -353.812996 0.601167 BFGS: 625 17:03:03 -353.888033 0.570141 BFGS: 626 17:03:03 -353.956592 0.526546 BFGS: 627 17:03:04 -354.016387 0.442438 BFGS: 628 17:03:04 -354.057888 0.291947 BFGS: 629 17:03:05 -354.080001 0.173013 BFGS: 630 17:03:05 -354.081563 0.238281 BFGS: 631 17:03:06 -354.086069 0.180398 BFGS: 632 17:03:06 -354.093745 0.106323 BFGS: 633 17:03:07 -354.103690 0.155346 BFGS: 634 17:03:07 -354.113281 0.151466 BFGS: 635 17:03:07 -354.119569 0.095063 BFGS: 636 17:03:08 -354.120624 0.060770 BFGS: 637 17:03:08 -354.120863 0.016632 BFGS: 638 17:03:08 -354.120900 0.009386 BFGS: 639 17:03:09 -354.120909 0.004156 BFGS: 640 17:03:09 -354.120912 0.002173 BFGS: 641 17:03:09 -354.120912 0.000990 BFGS: 642 17:03:10 -354.120912 0.000460 BFGS: 643 17:03:10 -354.120912 0.000523 BFGS: 644 17:03:10 -354.120912 0.000285 BFGS: 645 17:03:11 -354.120912 0.000060 BFGS: 646 17:03:11 -354.120912 0.000002 BFGS: 647 17:03:11 -354.120912 0.000000 BFGS: 648 17:03:12 -354.120912 0.000000 BFGS: 649 17:03:12 -354.120912 0.000000 BFGS: 650 17:03:12 -354.120912 0.000000 Minimization converged after 650 steps. Maximum force component: 6.0616069446023475e-09 eV/Angstrom Maximum stress component: 8.304416510787858e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[0. 0. 0.7519375 ] [0.5 0.5 0.7519375 ] [0. 0.5 0.2519375 ] [0.5 0. 0.2519375 ] [0.1242929 0.79843422 0.66816501] [0.8757071 0.20156578 0.66816501] [0.6242929 0.70156578 0.66816501] [0.3757071 0.29843422 0.66816501] [0.1242929 0.29843422 0.16816501] [0.8757071 0.70156578 0.16816501] [0.6242929 0.20156578 0.16816501] [0.3757071 0.79843422 0.16816501] [0.86689171 0.25 0.0019375 ] [0.13310829 0.75 0.0019375 ] [0.36689171 0.25 0.0019375 ] [0.63310829 0.75 0.0019375 ] [0.86689171 0.75 0.5019375 ] [0.13310829 0.25 0.5019375 ] [0.36689171 0.75 0.5019375 ] [0.63310829 0.25 0.5019375 ] [0.8757071 0.79843422 0.83570999] [0.1242929 0.20156578 0.83570999] [0.3757071 0.70156578 0.83570999] [0.6242929 0.29843422 0.83570999] [0.8757071 0.29843422 0.33570999] [0.1242929 0.70156578 0.33570999] [0.3757071 0.20156578 0.33570999] [0.6242929 0.79843422 0.33570999] [0. 0. 0.2519375 ] [0.5 0.5 0.2519375 ] [0. 0.5 0.7519375 ] [0.5 0. 0.7519375 ]] cellpar = Cell([3.7229104266721524, 6.039234017401597, 3.5717543867480033]) forces = [[ 0.00000000e+00 0.00000000e+00 5.46810572e-09] [ 0.00000000e+00 0.00000000e+00 5.46810572e-09] [ 0.00000000e+00 0.00000000e+00 5.46810572e-09] [ 0.00000000e+00 0.00000000e+00 5.46810572e-09] [-5.01332754e-09 2.79329137e-10 4.12590133e-09] [ 5.01332754e-09 -2.79329137e-10 4.12590133e-09] [-5.01332754e-09 -2.79329137e-10 4.12590133e-09] [ 5.01332754e-09 2.79329137e-10 4.12590133e-09] [-5.01332754e-09 2.79329137e-10 4.12590133e-09] [ 5.01332754e-09 -2.79329137e-10 4.12590133e-09] [-5.01332754e-09 -2.79329137e-10 4.12590133e-09] [ 5.01332754e-09 2.79329137e-10 4.12590133e-09] [ 2.00901960e-11 3.26370387e-09 -4.00837422e-09] [-2.00901960e-11 -3.26370387e-09 -4.00837422e-09] [ 2.00901960e-11 -3.26370387e-09 -4.00837422e-09] [-2.00901960e-11 3.26370387e-09 -4.00837422e-09] [ 2.00901960e-11 3.26370387e-09 -4.00837422e-09] [-2.00901960e-11 -3.26370387e-09 -4.00837422e-09] [ 2.00901960e-11 -3.26370387e-09 -4.00837422e-09] [-2.00901960e-11 3.26370387e-09 -4.00837422e-09] [ 6.06160694e-09 -4.54230011e-09 -2.21699580e-09] [-6.06160694e-09 4.54230011e-09 -2.21699580e-09] [ 6.06160694e-09 4.54230011e-09 -2.21699580e-09] [-6.06160694e-09 -4.54230011e-09 -2.21699580e-09] [ 6.06160694e-09 -4.54230011e-09 -2.21699580e-09] [-6.06160694e-09 4.54230011e-09 -2.21699580e-09] [ 6.06160694e-09 4.54230011e-09 -2.21699580e-09] [-6.06160694e-09 -4.54230011e-09 -2.21699580e-09] [ 0.00000000e+00 0.00000000e+00 -1.26917354e-09] [ 0.00000000e+00 0.00000000e+00 -1.26917354e-09] [ 0.00000000e+00 0.00000000e+00 -1.26917354e-09] [ 0.00000000e+00 0.00000000e+00 -1.26917354e-09]] stress = [4.11144822e-10 8.30441651e-10 7.94228490e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -11.06627850784352 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'I'] representative atom coordinates = [[0. 0. 0.23339007] [0.65172109 0.13898117 0.94648991] [0.61695349 0.49828218 0.73739759] [0.09557098 0.70345725 0.97970986] [0. 0. 0.51145521]] spacegroup = 41 cell = [[9.6689, 0, 0], [0, 7.8906, 0], [0, 0, 6.8073]] ========================================= Step Time Energy fmax BFGS: 0 17:03:15 -46.816279 4.664925 BFGS: 1 17:03:15 -49.082540 1.879370 BFGS: 2 17:03:15 -49.645665 2.088068 BFGS: 3 17:03:15 -49.761409 0.439839 BFGS: 4 17:03:15 -49.775297 0.400403 BFGS: 5 17:03:16 -49.788395 0.430786 BFGS: 6 17:03:16 -49.827527 0.830391 BFGS: 7 17:03:16 -49.866914 1.111387 BFGS: 8 17:03:16 -49.909368 1.298426 BFGS: 9 17:03:16 -49.954158 1.442575 BFGS: 10 17:03:16 -50.000641 1.564195 BFGS: 11 17:03:16 -50.048300 1.673470 BFGS: 12 17:03:16 -50.096651 1.776818 BFGS: 13 17:03:16 -50.144925 1.881541 BFGS: 14 17:03:16 -50.193202 1.986681 BFGS: 15 17:03:16 -50.241473 2.091989 BFGS: 16 17:03:16 -50.289662 2.197353 BFGS: 17 17:03:16 -50.337856 2.301571 BFGS: 18 17:03:16 -50.386077 2.406977 BFGS: 19 17:03:16 -50.434324 2.512922 BFGS: 20 17:03:16 -50.482684 2.617050 BFGS: 21 17:03:16 -50.531123 2.720190 BFGS: 22 17:03:16 -50.579658 2.822199 BFGS: 23 17:03:16 -50.628328 2.923152 BFGS: 24 17:03:16 -50.677175 3.022936 BFGS: 25 17:03:16 -50.726245 3.121412 BFGS: 26 17:03:16 -50.775724 3.218438 BFGS: 27 17:03:16 -50.825589 3.313024 BFGS: 28 17:03:16 -50.875836 3.406477 BFGS: 29 17:03:16 -50.926534 3.498202 BFGS: 30 17:03:16 -50.977751 3.587973 BFGS: 31 17:03:16 -51.029560 3.675638 BFGS: 32 17:03:17 -51.082037 3.761068 BFGS: 33 17:03:17 -51.135264 3.844140 BFGS: 34 17:03:17 -51.189328 3.924737 BFGS: 35 17:03:17 -51.244406 4.002749 BFGS: 36 17:03:17 -51.300614 4.077144 BFGS: 37 17:03:17 -51.357981 4.151138 BFGS: 38 17:03:17 -51.416685 4.220150 BFGS: 39 17:03:17 -51.476842 4.286120 BFGS: 40 17:03:18 -51.538460 4.349143 BFGS: 41 17:03:18 -51.601728 4.408617 BFGS: 42 17:03:18 -51.666781 4.465999 BFGS: 43 17:03:18 -51.733696 4.519771 BFGS: 44 17:03:18 -51.802635 4.571944 BFGS: 45 17:03:19 -51.873911 4.618102 BFGS: 46 17:03:19 -51.947496 4.661413 BFGS: 47 17:03:19 -52.023668 4.699359 BFGS: 48 17:03:19 -52.102590 4.735613 BFGS: 49 17:03:19 -52.184360 4.768486 BFGS: 50 17:03:20 -52.269176 4.797791 BFGS: 51 17:03:20 -52.357253 4.823425 BFGS: 52 17:03:20 -52.448816 4.845307 BFGS: 53 17:03:20 -52.544108 4.863357 BFGS: 54 17:03:20 -52.643390 4.877491 BFGS: 55 17:03:20 -52.746946 4.887615 BFGS: 56 17:03:20 -52.855177 4.895331 BFGS: 57 17:03:20 -52.968384 4.895877 BFGS: 58 17:03:20 -53.086909 4.893672 BFGS: 59 17:03:21 -53.211267 4.885453 BFGS: 60 17:03:21 -53.341843 4.873000 BFGS: 61 17:03:21 -53.479138 4.854155 BFGS: 62 17:03:21 -53.623754 4.830996 BFGS: 63 17:03:22 -53.776328 4.800856 BFGS: 64 17:03:22 -53.937491 4.767063 BFGS: 65 17:03:22 -54.108009 4.727195 BFGS: 66 17:03:22 -54.288832 4.680694 BFGS: 67 17:03:23 -54.481106 4.626951 BFGS: 68 17:03:23 -54.686287 4.564447 BFGS: 69 17:03:23 -54.905710 4.493491 BFGS: 70 17:03:24 -55.141236 4.412898 BFGS: 71 17:03:24 -55.395147 4.321382 BFGS: 72 17:03:24 -55.670405 4.216059 BFGS: 73 17:03:24 -55.970458 4.097098 BFGS: 74 17:03:25 -56.299977 3.961269 BFGS: 75 17:03:25 -56.665280 3.803385 BFGS: 76 17:03:25 -57.074310 3.625517 BFGS: 77 17:03:26 -57.538016 3.420877 BFGS: 78 17:03:26 -58.073168 3.181572 BFGS: 79 17:03:26 -58.703740 2.900137 BFGS: 80 17:03:26 -59.467106 2.709868 BFGS: 81 17:03:27 -60.423323 2.812687 BFGS: 82 17:03:27 -61.667456 2.934314 BFGS: 83 17:03:27 -63.330776 3.061451 BFGS: 84 17:03:27 -65.469060 3.114321 BFGS: 85 17:03:28 -67.449928 2.813029 BFGS: 86 17:03:28 -68.062215 2.283089 BFGS: 87 17:03:28 -68.498175 2.220577 BFGS: 88 17:03:28 -68.927257 2.217280 BFGS: 89 17:03:28 -69.321295 2.204808 BFGS: 90 17:03:29 -69.694854 2.192693 BFGS: 91 17:03:29 -70.053048 2.183992 BFGS: 92 17:03:29 -70.399757 2.175892 BFGS: 93 17:03:29 -70.738383 2.168170 BFGS: 94 17:03:29 -71.071749 2.160413 BFGS: 95 17:03:30 -71.401988 2.174995 BFGS: 96 17:03:30 -71.731118 2.498869 BFGS: 97 17:03:30 -72.060232 2.812225 BFGS: 98 17:03:30 -72.390585 3.113318 BFGS: 99 17:03:31 -72.723154 3.401309 BFGS: 100 17:03:31 -73.058533 3.676124 BFGS: 101 17:03:31 -73.397116 3.936817 BFGS: 102 17:03:32 -73.737189 4.185390 BFGS: 103 17:03:32 -74.078091 4.424681 BFGS: 104 17:03:32 -74.419143 4.661872 BFGS: 105 17:03:32 -74.760505 4.890928 BFGS: 106 17:03:32 -75.102112 5.114560 BFGS: 107 17:03:32 -75.444140 5.332434 BFGS: 108 17:03:32 -75.786828 5.544399 BFGS: 109 17:03:33 -76.130190 5.750229 BFGS: 110 17:03:33 -76.474136 5.947978 BFGS: 111 17:03:33 -76.819546 6.142498 BFGS: 112 17:03:33 -77.165803 6.330985 BFGS: 113 17:03:33 -77.514519 6.516217 BFGS: 114 17:03:34 -77.867815 6.701040 BFGS: 115 17:03:34 -78.231322 6.890714 BFGS: 116 17:03:34 -78.616566 7.097958 BFGS: 117 17:03:35 -79.044115 7.329270 BFGS: 118 17:03:35 -79.522196 7.564391 BFGS: 119 17:03:35 -80.041179 7.771748 BFGS: 120 17:03:35 -80.620683 7.951492 BFGS: 121 17:03:35 -81.270871 8.106405 BFGS: 122 17:03:35 -82.004684 8.228347 BFGS: 123 17:03:35 -82.833335 8.319668 BFGS: 124 17:03:35 -83.763612 8.377322 BFGS: 125 17:03:35 -84.794443 8.431184 BFGS: 126 17:03:36 -85.907393 8.500614 BFGS: 127 17:03:36 -87.062186 8.347828 BFGS: 128 17:03:36 -88.163683 8.223314 BFGS: 129 17:03:36 -89.043659 8.098834 BFGS: 130 17:03:36 -89.704508 7.952958 BFGS: 131 17:03:37 -90.224813 7.785828 BFGS: 132 17:03:37 -90.672254 7.595786 BFGS: 133 17:03:37 -91.093251 7.380806 BFGS: 134 17:03:37 -91.508661 7.144290 BFGS: 135 17:03:38 -91.928223 6.888853 BFGS: 136 17:03:38 -92.349753 6.619058 BFGS: 137 17:03:38 -92.783531 6.331701 BFGS: 138 17:03:38 -93.243039 6.027025 BFGS: 139 17:03:38 -93.734939 5.702185 BFGS: 140 17:03:38 -94.270814 5.360062 BFGS: 141 17:03:38 -94.858315 5.059379 BFGS: 142 17:03:38 -95.507908 5.293771 BFGS: 143 17:03:39 -96.229751 5.411704 BFGS: 144 17:03:39 -97.031497 5.387331 BFGS: 145 17:03:39 -97.911556 5.201518 BFGS: 146 17:03:39 -98.859642 4.870631 BFGS: 147 17:03:39 -99.852187 4.422011 BFGS: 148 17:03:39 -100.856706 3.904858 BFGS: 149 17:03:39 -101.843218 3.384898 BFGS: 150 17:03:40 -102.945589 3.476836 BFGS: 151 17:03:40 -104.126043 3.833617 BFGS: 152 17:03:40 -105.059451 4.059098 BFGS: 153 17:03:40 -105.931316 4.268527 BFGS: 154 17:03:40 -106.766044 4.457247 BFGS: 155 17:03:40 -107.556673 4.626495 BFGS: 156 17:03:40 -108.317029 4.786318 BFGS: 157 17:03:40 -109.042500 4.931467 BFGS: 158 17:03:40 -109.744280 5.067444 BFGS: 159 17:03:40 -110.422163 5.195508 BFGS: 160 17:03:40 -111.083457 5.311811 BFGS: 161 17:03:41 -111.730368 5.423232 BFGS: 162 17:03:41 -112.366943 5.527698 BFGS: 163 17:03:41 -112.996604 5.623811 BFGS: 164 17:03:41 -113.620604 5.712894 BFGS: 165 17:03:41 -114.240828 5.798867 BFGS: 166 17:03:42 -114.857951 5.876307 BFGS: 167 17:03:42 -115.473354 5.947628 BFGS: 168 17:03:42 -116.087513 6.012451 BFGS: 169 17:03:42 -116.700093 6.070280 BFGS: 170 17:03:43 -117.310871 6.120439 BFGS: 171 17:03:43 -117.919347 6.166791 BFGS: 172 17:03:43 -118.524641 6.200930 BFGS: 173 17:03:43 -119.126464 6.224511 BFGS: 174 17:03:44 -119.723723 6.238089 BFGS: 175 17:03:44 -120.315820 6.241879 BFGS: 176 17:03:44 -120.901498 6.234667 BFGS: 177 17:03:45 -121.481167 6.223157 BFGS: 178 17:03:45 -122.053458 6.196496 BFGS: 179 17:03:45 -122.619388 6.161882 BFGS: 180 17:03:46 -123.179187 6.116319 BFGS: 181 17:03:46 -123.733110 6.062097 BFGS: 182 17:03:46 -124.281405 6.000459 BFGS: 183 17:03:46 -124.824708 5.931841 BFGS: 184 17:03:47 -125.363700 5.901189 BFGS: 185 17:03:47 -125.899212 5.928458 BFGS: 186 17:03:47 -126.432004 5.957816 BFGS: 187 17:03:47 -126.962433 5.984361 BFGS: 188 17:03:48 -127.491219 6.011114 BFGS: 189 17:03:48 -128.018833 6.037634 BFGS: 190 17:03:48 -128.544506 6.064722 BFGS: 191 17:03:48 -129.059992 6.078819 BFGS: 192 17:03:49 -129.570015 6.112299 BFGS: 193 17:03:49 -130.066729 6.131971 BFGS: 194 17:03:49 -130.562199 6.173977 BFGS: 195 17:03:49 -131.049603 6.202764 BFGS: 196 17:03:50 -131.538474 6.250043 BFGS: 197 17:03:50 -132.021231 6.283244 BFGS: 198 17:03:50 -132.507356 6.334538 BFGS: 199 17:03:50 -132.987956 6.368529 BFGS: 200 17:03:50 -133.473364 6.424852 BFGS: 201 17:03:50 -133.951693 6.459416 BFGS: 202 17:03:50 -134.438507 6.520703 BFGS: 203 17:03:51 -134.914191 6.542616 BFGS: 204 17:03:51 -135.408964 6.633558 BFGS: 205 17:03:51 -135.972998 6.948864 BFGS: 206 17:03:51 -136.466009 6.974931 BFGS: 207 17:03:52 -136.957709 7.012707 BFGS: 208 17:03:52 -137.450165 7.055750 BFGS: 209 17:03:52 -137.944914 7.099068 BFGS: 210 17:03:52 -138.442547 7.140157 BFGS: 211 17:03:53 -138.944591 7.181249 BFGS: 212 17:03:53 -139.451372 7.224210 BFGS: 213 17:03:53 -139.963629 7.265144 BFGS: 214 17:03:53 -140.482716 7.307383 BFGS: 215 17:03:54 -141.008683 7.350279 BFGS: 216 17:03:54 -141.542345 7.391610 BFGS: 217 17:03:54 -142.084127 7.431227 BFGS: 218 17:03:54 -142.634899 7.470550 BFGS: 219 17:03:55 -143.195314 7.509191 BFGS: 220 17:03:55 -143.766162 7.550110 BFGS: 221 17:03:55 -144.348629 7.587328 BFGS: 222 17:03:56 -144.943217 7.623219 BFGS: 223 17:03:56 -145.550712 7.658901 BFGS: 224 17:03:56 -146.172472 7.694394 BFGS: 225 17:03:56 -146.809760 7.728367 BFGS: 226 17:03:57 -147.463267 7.758885 BFGS: 227 17:03:57 -148.134608 7.790369 BFGS: 228 17:03:57 -148.825099 7.817292 BFGS: 229 17:03:58 -149.537845 7.840873 BFGS: 230 17:03:58 -150.273504 7.861320 BFGS: 231 17:03:58 -151.034657 7.878610 BFGS: 232 17:03:58 -151.824726 7.891881 BFGS: 233 17:03:59 -152.647495 7.906943 BFGS: 234 17:03:59 -153.506759 7.911096 BFGS: 235 17:03:59 -154.408401 7.910176 BFGS: 236 17:03:59 -155.358740 7.901721 BFGS: 237 17:04:00 -156.366483 7.885090 BFGS: 238 17:04:00 -157.441988 7.863642 BFGS: 239 17:04:00 -158.596809 7.829788 BFGS: 240 17:04:01 -159.846017 7.789432 BFGS: 241 17:04:01 -161.205667 7.724642 BFGS: 242 17:04:01 -162.696076 7.649292 BFGS: 243 17:04:02 -164.328292 7.545159 BFGS: 244 17:04:02 -166.107307 7.410274 BFGS: 245 17:04:02 -167.996846 7.246159 BFGS: 246 17:04:02 -169.729237 7.056858 BFGS: 247 17:04:03 -171.012172 6.879421 BFGS: 248 17:04:03 -172.013018 6.721088 BFGS: 249 17:04:03 -172.894859 6.580988 BFGS: 250 17:04:04 -173.730729 6.444086 BFGS: 251 17:04:04 -174.554228 6.308757 BFGS: 252 17:04:04 -175.376905 6.172158 BFGS: 253 17:04:05 -176.182690 6.041756 BFGS: 254 17:04:05 -176.976086 5.903615 BFGS: 255 17:04:05 -177.762663 5.764987 BFGS: 256 17:04:05 -178.545573 5.623558 BFGS: 257 17:04:06 -179.328744 5.469904 BFGS: 258 17:04:06 -180.112797 5.309756 BFGS: 259 17:04:06 -180.901349 5.141305 BFGS: 260 17:04:07 -181.694252 4.961299 BFGS: 261 17:04:07 -182.492821 4.770349 BFGS: 262 17:04:07 -183.297723 4.574366 BFGS: 263 17:04:08 -184.109971 4.617417 BFGS: 264 17:04:08 -184.929891 4.655139 BFGS: 265 17:04:08 -185.758476 4.688878 BFGS: 266 17:04:08 -186.595675 4.714791 BFGS: 267 17:04:09 -187.441989 4.734436 BFGS: 268 17:04:09 -188.295654 4.748596 BFGS: 269 17:04:09 -189.157528 4.755197 BFGS: 270 17:04:09 -190.025539 4.753546 BFGS: 271 17:04:10 -190.900098 4.743679 BFGS: 272 17:04:10 -191.776901 4.723288 BFGS: 273 17:04:10 -192.656547 4.695785 BFGS: 274 17:04:11 -193.532207 4.655485 BFGS: 275 17:04:11 -194.405891 4.609643 BFGS: 276 17:04:11 -195.266880 4.759925 BFGS: 277 17:04:11 -196.122478 4.917711 BFGS: 278 17:04:12 -196.953678 5.065331 BFGS: 279 17:04:12 -197.781605 5.208702 BFGS: 280 17:04:12 -198.574134 5.340359 BFGS: 281 17:04:13 -199.367372 5.461478 BFGS: 282 17:04:13 -200.125809 5.577005 BFGS: 283 17:04:13 -200.883154 5.676372 BFGS: 284 17:04:14 -201.617331 5.773325 BFGS: 285 17:04:14 -202.348492 5.854755 BFGS: 286 17:04:14 -203.069820 5.934845 BFGS: 287 17:04:15 -203.788794 6.414865 BFGS: 288 17:04:15 -204.504691 6.931677 BFGS: 289 17:04:15 -205.220976 7.461416 BFGS: 290 17:04:15 -205.936585 8.005397 BFGS: 291 17:04:16 -206.652323 8.559602 BFGS: 292 17:04:16 -207.366532 9.136269 BFGS: 293 17:04:16 -208.077781 9.730270 BFGS: 294 17:04:16 -208.785059 10.345737 BFGS: 295 17:04:17 -209.487847 10.979008 BFGS: 296 17:04:17 -210.183598 11.626966 BFGS: 297 17:04:17 -210.873499 12.296567 BFGS: 298 17:04:18 -211.555614 12.980744 BFGS: 299 17:04:18 -212.229333 13.680104 BFGS: 300 17:04:18 -212.893522 14.387951 BFGS: 301 17:04:19 -213.548436 15.111471 BFGS: 302 17:04:19 -214.191833 15.841264 BFGS: 303 17:04:19 -214.824199 16.584945 BFGS: 304 17:04:19 -215.442952 17.321995 BFGS: 305 17:04:20 -216.050490 18.080612 BFGS: 306 17:04:20 -216.641690 18.828536 BFGS: 307 17:04:20 -217.221092 19.594541 BFGS: 308 17:04:21 -217.780203 20.338935 BFGS: 309 17:04:21 -218.327194 21.115557 BFGS: 310 17:04:21 -218.850603 21.846201 BFGS: 311 17:04:22 -219.361461 22.622124 BFGS: 312 17:04:22 -219.848380 23.337338 BFGS: 313 17:04:22 -220.322568 24.084438 BFGS: 314 17:04:23 -220.781506 24.768374 BFGS: 315 17:04:23 -221.228123 25.455341 BFGS: 316 17:04:23 -221.626536 25.974577 BFGS: 317 17:04:23 -222.000512 26.431762 BFGS: 318 17:04:23 -222.365538 26.739972 BFGS: 319 17:04:24 -222.729773 27.007732 BFGS: 320 17:04:24 -223.108339 27.147431 BFGS: 321 17:04:24 -223.496045 27.264314 BFGS: 322 17:04:25 -223.912083 27.278487 BFGS: 323 17:04:25 -224.348848 27.252470 BFGS: 324 17:04:25 -224.822662 27.139754 BFGS: 325 17:04:26 -225.327759 26.966292 BFGS: 326 17:04:26 -225.877992 26.716116 BFGS: 327 17:04:26 -226.472443 26.386619 BFGS: 328 17:04:26 -227.120642 25.977362 BFGS: 329 17:04:27 -227.819165 25.485734 BFGS: 330 17:04:27 -228.588087 24.893532 BFGS: 331 17:04:27 -229.427420 24.200838 BFGS: 332 17:04:28 -230.353435 23.397742 BFGS: 333 17:04:28 -231.371980 22.464952 BFGS: 334 17:04:28 -232.497942 21.401714 BFGS: 335 17:04:29 -233.745189 20.184630 BFGS: 336 17:04:29 -234.969644 18.975664 BFGS: 337 17:04:29 -236.162659 17.783595 BFGS: 338 17:04:29 -237.334392 16.605272 BFGS: 339 17:04:30 -238.485314 15.456826 BFGS: 340 17:04:30 -239.622685 14.333742 BFGS: 341 17:04:31 -240.744646 13.243438 BFGS: 342 17:04:31 -241.855602 12.670654 BFGS: 343 17:04:31 -242.956925 12.434955 BFGS: 344 17:04:32 -244.050838 12.154420 BFGS: 345 17:04:32 -245.136072 11.833072 BFGS: 346 17:04:32 -246.215683 11.472275 BFGS: 347 17:04:33 -247.288315 11.077876 BFGS: 348 17:04:33 -248.357507 10.648871 BFGS: 349 17:04:33 -249.424587 10.190197 BFGS: 350 17:04:34 -250.490128 9.706667 BFGS: 351 17:04:34 -251.554195 9.277194 BFGS: 352 17:04:34 -252.622429 9.058510 BFGS: 353 17:04:35 -253.695168 8.823440 BFGS: 354 17:04:35 -254.775077 8.573966 BFGS: 355 17:04:35 -255.862426 8.301430 BFGS: 356 17:04:35 -256.959612 8.014261 BFGS: 357 17:04:36 -258.062852 7.699288 BFGS: 358 17:04:36 -259.172978 7.363848 BFGS: 359 17:04:36 -260.266652 7.003819 BFGS: 360 17:04:36 -261.328460 6.629699 BFGS: 361 17:04:37 -262.358752 6.237727 BFGS: 362 17:04:37 -263.355038 5.914415 BFGS: 363 17:04:37 -264.315803 6.326653 BFGS: 364 17:04:38 -265.238525 6.713927 BFGS: 365 17:04:38 -266.122613 7.078262 BFGS: 366 17:04:38 -266.967279 7.416549 BFGS: 367 17:04:39 -267.774447 7.737152 BFGS: 368 17:04:39 -268.550505 8.040444 BFGS: 369 17:04:39 -269.248273 8.290210 BFGS: 370 17:04:40 -269.821060 8.471846 BFGS: 371 17:04:40 -270.323735 8.600277 BFGS: 372 17:04:41 -270.791438 8.685009 BFGS: 373 17:04:41 -271.243635 8.748048 BFGS: 374 17:04:41 -271.691957 8.786937 BFGS: 375 17:04:42 -272.143332 8.816101 BFGS: 376 17:04:42 -272.602324 8.850655 BFGS: 377 17:04:42 -273.071201 8.868885 BFGS: 378 17:04:43 -273.553146 8.894318 BFGS: 379 17:04:43 -274.043879 8.911663 BFGS: 380 17:04:43 -274.558386 8.932314 BFGS: 381 17:04:43 -275.109777 8.959444 BFGS: 382 17:04:44 -275.711348 8.994920 BFGS: 383 17:04:44 -276.376232 9.045867 BFGS: 384 17:04:44 -277.115920 9.097680 BFGS: 385 17:04:44 -277.941036 9.166640 BFGS: 386 17:04:45 -278.853919 9.239280 BFGS: 387 17:04:45 -279.851504 9.330958 BFGS: 388 17:04:45 -280.923611 9.506459 BFGS: 389 17:04:46 -282.044313 9.668121 BFGS: 390 17:04:46 -283.176129 9.814919 BFGS: 391 17:04:46 -284.296875 9.931559 BFGS: 392 17:04:46 -285.384047 10.020000 BFGS: 393 17:04:47 -286.417955 10.080485 BFGS: 394 17:04:47 -287.382439 10.104734 BFGS: 395 17:04:47 -288.268400 10.096825 BFGS: 396 17:04:48 -289.073739 10.055205 BFGS: 397 17:04:48 -289.806230 9.984327 BFGS: 398 17:04:48 -290.478219 9.887823 BFGS: 399 17:04:49 -291.104929 9.770465 BFGS: 400 17:04:49 -291.703191 9.633956 BFGS: 401 17:04:49 -292.289068 9.488491 BFGS: 402 17:04:50 -292.875070 9.319482 BFGS: 403 17:04:50 -293.469054 9.134423 BFGS: 404 17:04:50 -294.082107 8.932093 BFGS: 405 17:04:50 -294.724282 8.700313 BFGS: 406 17:04:51 -295.407624 8.436023 BFGS: 407 17:04:51 -296.147313 8.125049 BFGS: 408 17:04:52 -296.963898 7.740246 BFGS: 409 17:04:52 -297.890615 7.245343 BFGS: 410 17:04:52 -298.821743 6.685854 BFGS: 411 17:04:53 -299.739945 6.073086 BFGS: 412 17:04:53 -300.668019 5.398879 BFGS: 413 17:04:53 -301.628865 4.974861 BFGS: 414 17:04:53 -302.441352 5.133409 BFGS: 415 17:04:54 -303.142522 5.258780 BFGS: 416 17:04:54 -303.767311 5.322959 BFGS: 417 17:04:54 -304.326250 5.305605 BFGS: 418 17:04:54 -304.819225 5.192128 BFGS: 419 17:04:55 -305.242449 4.977080 BFGS: 420 17:04:55 -305.593466 4.646184 BFGS: 421 17:04:55 -305.880842 4.374352 BFGS: 422 17:04:56 -306.133450 4.638763 BFGS: 423 17:04:56 -306.360147 4.549279 BFGS: 424 17:04:56 -306.764748 3.792830 BFGS: 425 17:04:57 -307.006937 3.461926 BFGS: 426 17:04:57 -307.196039 3.504598 BFGS: 427 17:04:57 -307.335713 3.526655 BFGS: 428 17:04:58 -307.422067 3.539486 BFGS: 429 17:04:58 -307.458465 3.538417 BFGS: 430 17:04:58 -307.494247 3.570716 BFGS: 431 17:04:59 -307.526741 3.611675 BFGS: 432 17:04:59 -307.602440 3.714969 BFGS: 433 17:04:59 -307.726556 3.849338 BFGS: 434 17:05:00 -307.943078 3.989465 BFGS: 435 17:05:00 -308.243093 4.352948 BFGS: 436 17:05:00 -308.604457 4.709088 BFGS: 437 17:05:00 -308.989897 4.948272 BFGS: 438 17:05:01 -309.392694 5.099766 BFGS: 439 17:05:01 -309.810584 5.176188 BFGS: 440 17:05:01 -310.241254 5.188055 BFGS: 441 17:05:02 -310.683551 5.140292 BFGS: 442 17:05:02 -311.136452 5.032485 BFGS: 443 17:05:02 -311.598094 4.863679 BFGS: 444 17:05:02 -312.065597 4.634586 BFGS: 445 17:05:03 -312.539961 4.334227 BFGS: 446 17:05:03 -313.015165 3.959526 BFGS: 447 17:05:03 -313.482410 3.509045 BFGS: 448 17:05:04 -313.934314 2.971771 BFGS: 449 17:05:04 -314.354109 2.342151 BFGS: 450 17:05:05 -314.685012 1.687326 BFGS: 451 17:05:05 -314.905385 1.539534 BFGS: 452 17:05:05 -315.033412 1.403569 BFGS: 453 17:05:06 -315.088933 1.191906 BFGS: 454 17:05:06 -315.104187 1.044303 BFGS: 455 17:05:06 -315.114728 0.949856 BFGS: 456 17:05:07 -315.116265 0.783248 BFGS: 457 17:05:07 -315.116789 0.827690 BFGS: 458 17:05:07 -315.116921 0.819483 BFGS: 459 17:05:07 -315.117054 0.804466 BFGS: 460 17:05:08 -315.117090 0.806172 BFGS: 461 17:05:08 -315.117146 0.820403 BFGS: 462 17:05:08 -315.117162 0.829023 BFGS: 463 17:05:08 -315.117181 0.838358 BFGS: 464 17:05:09 -315.117204 0.845189 BFGS: 465 17:05:09 -315.117244 0.851114 BFGS: 466 17:05:10 -315.117299 0.853186 BFGS: 467 17:05:10 -315.117383 0.851924 BFGS: 468 17:05:10 -315.117523 0.847993 BFGS: 469 17:05:10 -315.117803 0.842259 BFGS: 470 17:05:11 -315.118438 0.834221 BFGS: 471 17:05:11 -315.119950 0.825918 BFGS: 472 17:05:11 -315.123352 0.798917 BFGS: 473 17:05:12 -315.132296 0.721375 BFGS: 474 17:05:12 -315.149494 0.544970 BFGS: 475 17:05:12 -315.174644 0.498207 BFGS: 476 17:05:13 -315.196237 0.452421 BFGS: 477 17:05:13 -315.203727 0.405002 BFGS: 478 17:05:13 -315.204513 0.359614 BFGS: 479 17:05:14 -315.204545 0.349092 BFGS: 480 17:05:14 -315.204554 0.345582 BFGS: 481 17:05:14 -315.204558 0.342244 BFGS: 482 17:05:15 -315.204559 0.341854 BFGS: 483 17:05:15 -315.204562 0.340956 BFGS: 484 17:05:15 -315.204564 0.340582 BFGS: 485 17:05:15 -315.204574 0.339565 BFGS: 486 17:05:16 -315.204595 0.338161 BFGS: 487 17:05:16 -315.204656 0.335530 BFGS: 488 17:05:16 -315.204808 0.336583 BFGS: 489 17:05:17 -315.205207 0.386332 BFGS: 490 17:05:17 -315.206217 0.459136 BFGS: 491 17:05:17 -315.208668 0.553668 BFGS: 492 17:05:17 -315.213966 0.636441 BFGS: 493 17:05:18 -315.222806 0.605463 BFGS: 494 17:05:18 -315.231432 0.362885 BFGS: 495 17:05:19 -315.234831 0.092681 BFGS: 496 17:05:19 -315.235302 0.010075 BFGS: 497 17:05:19 -315.235325 0.002308 BFGS: 498 17:05:20 -315.235326 0.000344 BFGS: 499 17:05:20 -315.235326 0.000044 BFGS: 500 17:05:20 -315.235326 0.000012 BFGS: 501 17:05:21 -315.235326 0.000002 BFGS: 502 17:05:21 -315.235326 0.000000 BFGS: 503 17:05:21 -315.235326 0.000000 BFGS: 504 17:05:22 -315.235326 0.000000 BFGS: 505 17:05:22 -315.235326 0.000000 BFGS: 506 17:05:22 -315.235326 0.000000 Minimization converged after 506 steps. Maximum force component: 4.108152394467077e-09 eV/Angstrom Maximum stress component: 7.883120944710587e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[0. 0. 0.13279495] [0.5 0.5 0.13279495] [0. 0.5 0.63279495] [0.5 0. 0.63279495] [0.75 0.25 0.98927424] [0.25 0.75 0.98927424] [0.25 0.25 0.98927424] [0.75 0.75 0.98927424] [0.75 0.75 0.48927424] [0.25 0.25 0.48927424] [0.25 0.75 0.48927424] [0.75 0.25 0.48927424] [0.62297461 0.12297461 0.81208862] [0.37702539 0.87702539 0.81208862] [0.12297461 0.37702539 0.81208862] [0.87702539 0.62297461 0.81208862] [0.62297461 0.62297461 0.31208862] [0.37702539 0.37702539 0.31208862] [0.12297461 0.87702539 0.31208862] [0.87702539 0.12297461 0.31208862] [0.12297461 0.62297461 0.81208862] [0.87702539 0.37702539 0.81208862] [0.62297461 0.87702539 0.81208862] [0.37702539 0.12297461 0.81208862] [0.12297461 0.12297461 0.31208862] [0.87702539 0.87702539 0.31208862] [0.62297461 0.37702539 0.31208862] [0.37702539 0.62297461 0.31208862] [0. 0. 0.71234208] [0.5 0.5 0.71234208] [0. 0.5 0.21234208] [0.5 0. 0.21234208]] cellpar = Cell([4.560997120389368, 4.5609971205602875, 4.317245044496182]) forces = [[ 0.00000000e+00 0.00000000e+00 -4.10815239e-09] [ 0.00000000e+00 0.00000000e+00 -4.10815239e-09] [ 0.00000000e+00 0.00000000e+00 -4.10815239e-09] [ 0.00000000e+00 0.00000000e+00 -4.10815239e-09] [-7.64836929e-10 -5.25998145e-10 -2.04600837e-09] [ 7.64836929e-10 5.25998145e-10 -2.04600837e-09] [-7.64836929e-10 5.25998145e-10 -2.04600837e-09] [ 7.64836929e-10 -5.25998145e-10 -2.04600837e-09] [-7.64836929e-10 -5.25998145e-10 -2.04600837e-09] [ 7.64836929e-10 5.25998145e-10 -2.04600837e-09] [-7.64836929e-10 5.25998145e-10 -2.04600837e-09] [ 7.64836929e-10 -5.25998145e-10 -2.04600837e-09] [ 8.95355102e-10 -1.86630256e-09 2.53452335e-09] [-8.95355102e-10 1.86630256e-09 2.53452335e-09] [ 8.95355102e-10 1.86630256e-09 2.53452335e-09] [-8.95355102e-10 -1.86630256e-09 2.53452335e-09] [ 8.95355102e-10 -1.86630256e-09 2.53452335e-09] [-8.95355102e-10 1.86630256e-09 2.53452335e-09] [ 8.95355102e-10 1.86630256e-09 2.53452335e-09] [-8.95355102e-10 -1.86630256e-09 2.53452335e-09] [-4.53093046e-10 -5.36007249e-10 1.90915688e-09] [ 4.53093046e-10 5.36007249e-10 1.90915688e-09] [-4.53093046e-10 5.36007249e-10 1.90915688e-09] [ 4.53093046e-10 -5.36007249e-10 1.90915688e-09] [-4.53093046e-10 -5.36007249e-10 1.90915688e-09] [ 4.53093046e-10 5.36007249e-10 1.90915688e-09] [-4.53093046e-10 5.36007249e-10 1.90915688e-09] [ 4.53093046e-10 -5.36007249e-10 1.90915688e-09] [ 0.00000000e+00 0.00000000e+00 -6.87199396e-10] [ 0.00000000e+00 0.00000000e+00 -6.87199396e-10] [ 0.00000000e+00 0.00000000e+00 -6.87199396e-10] [ 0.00000000e+00 0.00000000e+00 -6.87199396e-10]] stress = [-6.05910898e-10 7.88312094e-10 6.24083541e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.85110392776951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B_oC32_41_a3b_a, while relaxed is A7B_oC32_68_ahi_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B_oC32_41_a3b_a, while relaxed is A7B_tI16_107_abd_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.