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 12:59:28 -46.046510 6.060111 BFGS: 1 12:59:29 -48.208439 2.452095 BFGS: 2 12:59:29 -48.981717 0.797242 BFGS: 3 12:59:29 -49.086675 0.282730 BFGS: 4 12:59:29 -49.098303 0.333534 BFGS: 5 12:59:30 -49.106700 0.362998 BFGS: 6 12:59:30 -49.129931 0.430895 BFGS: 7 12:59:30 -49.161527 0.483909 BFGS: 8 12:59:31 -49.194827 0.537227 BFGS: 9 12:59:31 -49.230135 0.610750 BFGS: 10 12:59:31 -49.266893 0.671935 BFGS: 11 12:59:32 -49.304813 0.724076 BFGS: 12 12:59:32 -49.343616 0.771504 BFGS: 13 12:59:32 -49.382628 0.815438 BFGS: 14 12:59:33 -49.421815 0.857934 BFGS: 15 12:59:33 -49.461260 0.898946 BFGS: 16 12:59:33 -49.501100 0.937052 BFGS: 17 12:59:34 -49.541265 0.973368 BFGS: 18 12:59:34 -49.581804 1.008028 BFGS: 19 12:59:34 -49.622838 1.041055 BFGS: 20 12:59:35 -49.664451 1.072401 BFGS: 21 12:59:35 -49.706620 1.102267 BFGS: 22 12:59:35 -49.749410 1.130691 BFGS: 23 12:59:35 -49.793123 1.157713 BFGS: 24 12:59:36 -49.837663 1.183305 BFGS: 25 12:59:36 -49.882992 1.207595 BFGS: 26 12:59:36 -49.929159 1.230652 BFGS: 27 12:59:37 -49.976219 1.252503 BFGS: 28 12:59:37 -50.024329 1.273195 BFGS: 29 12:59:37 -50.073588 1.292926 BFGS: 30 12:59:38 -50.123999 1.311361 BFGS: 31 12:59:38 -50.175489 1.328773 BFGS: 32 12:59:38 -50.228102 1.345193 BFGS: 33 12:59:39 -50.281939 1.358447 BFGS: 34 12:59:39 -50.337066 1.372963 BFGS: 35 12:59:39 -50.393459 1.386614 BFGS: 36 12:59:39 -50.451239 1.399394 BFGS: 37 12:59:40 -50.510341 1.411348 BFGS: 38 12:59:40 -50.570865 1.422501 BFGS: 39 12:59:40 -50.632910 1.432867 BFGS: 40 12:59:41 -50.696384 1.442497 BFGS: 41 12:59:41 -50.761324 1.451404 BFGS: 42 12:59:41 -50.827761 1.459617 BFGS: 43 12:59:42 -50.895800 1.467159 BFGS: 44 12:59:42 -50.965553 1.474062 BFGS: 45 12:59:42 -51.036987 1.480046 BFGS: 46 12:59:43 -51.110091 1.485691 BFGS: 47 12:59:43 -51.184859 1.490751 BFGS: 48 12:59:43 -51.261358 1.494383 BFGS: 49 12:59:44 -51.339879 1.498278 BFGS: 50 12:59:44 -51.420241 1.501597 BFGS: 51 12:59:44 -51.502409 1.504397 BFGS: 52 12:59:45 -51.586399 1.506712 BFGS: 53 12:59:45 -51.672242 1.508550 BFGS: 54 12:59:45 -51.760039 1.509917 BFGS: 55 12:59:46 -51.849827 1.510810 BFGS: 56 12:59:46 -51.941793 1.511254 BFGS: 57 12:59:47 -52.035934 1.511222 BFGS: 58 12:59:47 -52.132095 1.510766 BFGS: 59 12:59:47 -52.230308 1.509892 BFGS: 60 12:59:48 -52.330608 1.508604 BFGS: 61 12:59:48 -52.433141 1.506911 BFGS: 62 12:59:48 -52.537923 1.504799 BFGS: 63 12:59:49 -52.644994 1.501629 BFGS: 64 12:59:49 -52.754367 1.498734 BFGS: 65 12:59:49 -52.866003 1.495461 BFGS: 66 12:59:50 -52.980032 1.491811 BFGS: 67 12:59:50 -53.096487 1.487788 BFGS: 68 12:59:50 -53.215322 1.483393 BFGS: 69 12:59:51 -53.336578 1.478630 BFGS: 70 12:59:51 -53.460295 1.473502 BFGS: 71 12:59:51 -53.586654 1.468009 BFGS: 72 12:59:52 -53.715520 1.483534 BFGS: 73 12:59:52 -53.847036 1.501115 BFGS: 74 12:59:52 -53.981433 1.517123 BFGS: 75 12:59:53 -54.118522 1.533382 BFGS: 76 12:59:53 -54.258372 1.550172 BFGS: 77 12:59:53 -54.401144 1.566920 BFGS: 78 12:59:54 -54.546928 1.585780 BFGS: 79 12:59:54 -54.695665 1.603050 BFGS: 80 12:59:55 -54.847376 1.622291 BFGS: 81 12:59:55 -55.002284 1.640146 BFGS: 82 12:59:55 -55.160297 1.658311 BFGS: 83 12:59:56 -55.321483 1.676797 BFGS: 84 12:59:56 -55.485918 1.695618 BFGS: 85 12:59:56 -55.653678 1.714788 BFGS: 86 12:59:57 -55.824846 1.734323 BFGS: 87 12:59:57 -55.999591 1.754218 BFGS: 88 12:59:57 -56.178106 1.775409 BFGS: 89 12:59:58 -56.360318 1.796168 BFGS: 90 12:59:58 -56.546328 1.817360 BFGS: 91 12:59:59 -56.736250 1.839016 BFGS: 92 12:59:59 -56.930503 1.862822 BFGS: 93 12:59:59 -57.129004 1.885598 BFGS: 94 13:00:00 -57.331809 1.908882 BFGS: 95 13:00:00 -57.539080 1.932718 BFGS: 96 13:00:01 -57.750993 1.957149 BFGS: 97 13:00:01 -57.967842 1.984792 BFGS: 98 13:00:01 -58.189860 2.010636 BFGS: 99 13:00:02 -58.417265 2.038472 BFGS: 100 13:00:02 -58.650268 2.068396 BFGS: 101 13:00:03 -58.889307 2.096666 BFGS: 102 13:00:03 -59.134493 2.125837 BFGS: 103 13:00:03 -59.386184 2.155987 BFGS: 104 13:00:04 -59.644785 2.187197 BFGS: 105 13:00:04 -59.910754 2.219561 BFGS: 106 13:00:05 -60.184683 2.253227 BFGS: 107 13:00:05 -60.467088 2.288206 BFGS: 108 13:00:06 -60.758684 2.325948 BFGS: 109 13:00:06 -61.060255 2.366544 BFGS: 110 13:00:07 -61.372435 2.406488 BFGS: 111 13:00:07 -61.696437 2.451055 BFGS: 112 13:00:08 -62.033290 2.497309 BFGS: 113 13:00:08 -62.384550 2.544093 BFGS: 114 13:00:09 -62.751883 2.593708 BFGS: 115 13:00:09 -63.137434 2.646568 BFGS: 116 13:00:10 -63.543694 2.702930 BFGS: 117 13:00:10 -63.973832 2.763957 BFGS: 118 13:00:10 -64.431557 2.829299 BFGS: 119 13:00:11 -64.921522 2.900113 BFGS: 120 13:00:11 -65.449710 2.977647 BFGS: 121 13:00:12 -66.023510 3.062076 BFGS: 122 13:00:12 -66.651882 3.154784 BFGS: 123 13:00:13 -67.346294 3.258791 BFGS: 124 13:00:13 -68.120418 3.373806 BFGS: 125 13:00:14 -68.991333 3.498890 BFGS: 126 13:00:14 -69.976858 3.631462 BFGS: 127 13:00:15 -71.093357 3.769869 BFGS: 128 13:00:15 -72.345763 3.904311 BFGS: 129 13:00:16 -73.707688 4.016373 BFGS: 130 13:00:16 -75.086385 4.074156 BFGS: 131 13:00:17 -76.304718 4.046654 BFGS: 132 13:00:17 -77.227550 3.948412 BFGS: 133 13:00:17 -77.928407 3.839879 BFGS: 134 13:00:18 -78.542142 3.756324 BFGS: 135 13:00:19 -79.135834 3.691991 BFGS: 136 13:00:19 -79.731574 3.642515 BFGS: 137 13:00:20 -80.335857 3.598885 BFGS: 138 13:00:20 -80.948758 3.556938 BFGS: 139 13:00:21 -81.568674 3.514152 BFGS: 140 13:00:21 -82.192389 3.468725 BFGS: 141 13:00:22 -82.816282 3.806767 BFGS: 142 13:00:22 -83.440636 4.222301 BFGS: 143 13:00:23 -84.065128 4.659987 BFGS: 144 13:00:23 -84.690048 5.119070 BFGS: 145 13:00:23 -85.315779 5.598856 BFGS: 146 13:00:24 -85.942872 6.098322 BFGS: 147 13:00:24 -86.572243 6.616166 BFGS: 148 13:00:25 -87.204095 7.151798 BFGS: 149 13:00:25 -87.838420 7.703167 BFGS: 150 13:00:26 -88.473967 8.269209 BFGS: 151 13:00:26 -89.110530 8.849579 BFGS: 152 13:00:27 -89.747826 9.442524 BFGS: 153 13:00:27 -90.385620 10.046018 BFGS: 154 13:00:28 -91.023455 10.657064 BFGS: 155 13:00:28 -91.660444 11.273563 BFGS: 156 13:00:29 -92.295845 11.887035 BFGS: 157 13:00:29 -92.928389 12.492900 BFGS: 158 13:00:30 -93.557475 13.085855 BFGS: 159 13:00:30 -94.182453 13.656992 BFGS: 160 13:00:31 -94.803443 14.201835 BFGS: 161 13:00:31 -95.419115 14.713070 BFGS: 162 13:00:32 -96.029543 15.188126 BFGS: 163 13:00:32 -96.636949 15.627087 BFGS: 164 13:00:33 -97.242969 16.030032 BFGS: 165 13:00:33 -97.848236 16.395572 BFGS: 166 13:00:34 -98.452856 16.721099 BFGS: 167 13:00:34 -99.056213 17.002313 BFGS: 168 13:00:35 -99.657524 17.234555 BFGS: 169 13:00:35 -100.256302 17.412383 BFGS: 170 13:00:36 -100.852061 17.538996 BFGS: 171 13:00:36 -101.444561 17.611315 BFGS: 172 13:00:37 -102.033698 17.632387 BFGS: 173 13:00:37 -102.620325 17.604745 BFGS: 174 13:00:38 -103.200049 17.532584 BFGS: 175 13:00:38 -103.771581 17.423103 BFGS: 176 13:00:39 -104.335919 17.281336 BFGS: 177 13:00:39 -104.894252 17.112446 BFGS: 178 13:00:40 -105.448033 16.919196 BFGS: 179 13:00:40 -105.999391 16.709218 BFGS: 180 13:00:41 -106.550462 16.483627 BFGS: 181 13:00:41 -107.102985 16.243098 BFGS: 182 13:00:42 -107.659326 15.994306 BFGS: 183 13:00:43 -108.221001 15.738336 BFGS: 184 13:00:43 -108.789511 15.475399 BFGS: 185 13:00:44 -109.364179 15.208146 BFGS: 186 13:00:44 -109.921724 14.911590 BFGS: 187 13:00:45 -110.410396 14.773901 BFGS: 188 13:00:46 -110.965688 14.436964 BFGS: 189 13:00:46 -111.525716 14.189900 BFGS: 190 13:00:47 -112.092425 13.922420 BFGS: 191 13:00:47 -112.664698 13.652682 BFGS: 192 13:00:48 -113.241875 13.379092 BFGS: 193 13:00:48 -113.823178 13.103283 BFGS: 194 13:00:49 -114.407700 12.829869 BFGS: 195 13:00:49 -114.994882 12.562689 BFGS: 196 13:00:50 -115.583248 12.307248 BFGS: 197 13:00:50 -116.173507 12.064574 BFGS: 198 13:00:51 -116.765218 11.837239 BFGS: 199 13:00:52 -117.357923 11.627582 BFGS: 200 13:00:52 -117.952104 11.440517 BFGS: 201 13:00:53 -118.547955 11.269905 BFGS: 202 13:00:54 -119.143990 11.125297 BFGS: 203 13:00:54 -119.740666 11.002193 BFGS: 204 13:00:55 -120.338319 10.902396 BFGS: 205 13:00:55 -120.936331 10.825865 BFGS: 206 13:00:56 -121.534550 10.773286 BFGS: 207 13:00:57 -122.133438 10.744580 BFGS: 208 13:00:57 -122.734276 10.739081 BFGS: 209 13:00:58 -123.338419 10.754758 BFGS: 210 13:00:59 -123.948328 10.789873 BFGS: 211 13:00:59 -124.559853 10.840270 BFGS: 212 13:01:00 -125.173132 10.905486 BFGS: 213 13:01:00 -125.790043 10.984047 BFGS: 214 13:01:01 -126.410566 11.074700 BFGS: 215 13:01:02 -127.036111 11.174016 BFGS: 216 13:01:02 -127.669081 11.280494 BFGS: 217 13:01:03 -128.311945 11.391177 BFGS: 218 13:01:03 -128.965179 11.503178 BFGS: 219 13:01:04 -129.629806 11.616259 BFGS: 220 13:01:04 -130.308623 11.724991 BFGS: 221 13:01:05 -131.004741 11.830991 BFGS: 222 13:01:06 -131.720570 11.931775 BFGS: 223 13:01:06 -132.459467 12.025068 BFGS: 224 13:01:07 -133.224643 12.109434 BFGS: 225 13:01:07 -134.019725 12.182530 BFGS: 226 13:01:08 -134.848051 12.247467 BFGS: 227 13:01:09 -135.711708 12.295109 BFGS: 228 13:01:09 -136.613424 12.331338 BFGS: 229 13:01:10 -137.555345 12.348416 BFGS: 230 13:01:10 -138.537322 12.355054 BFGS: 231 13:01:11 -139.560492 12.343156 BFGS: 232 13:01:12 -140.624704 12.318930 BFGS: 233 13:01:12 -141.728585 12.275446 BFGS: 234 13:01:13 -142.869181 12.219319 BFGS: 235 13:01:14 -144.043698 12.143604 BFGS: 236 13:01:14 -145.248566 12.053791 BFGS: 237 13:01:15 -146.478506 11.947869 BFGS: 238 13:01:16 -147.727323 11.827256 BFGS: 239 13:01:16 -148.989315 11.692757 BFGS: 240 13:01:17 -150.257104 11.544208 BFGS: 241 13:01:18 -151.523579 11.385819 BFGS: 242 13:01:19 -152.781341 11.218375 BFGS: 243 13:01:20 -154.030394 11.047388 BFGS: 244 13:01:20 -155.271082 10.875478 BFGS: 245 13:01:21 -156.501977 10.702562 BFGS: 246 13:01:22 -157.719275 10.531288 BFGS: 247 13:01:23 -158.919006 10.363017 BFGS: 248 13:01:24 -160.072925 10.202985 BFGS: 249 13:01:24 -161.161319 10.058116 BFGS: 250 13:01:25 -162.190465 9.932581 BFGS: 251 13:01:26 -163.167443 9.829896 BFGS: 252 13:01:27 -164.099764 9.748289 BFGS: 253 13:01:27 -164.995260 9.689821 BFGS: 254 13:01:28 -165.860404 9.652670 BFGS: 255 13:01:29 -166.701396 9.635776 BFGS: 256 13:01:30 -167.523412 9.638457 BFGS: 257 13:01:30 -168.330727 9.657312 BFGS: 258 13:01:31 -169.126971 9.690318 BFGS: 259 13:01:32 -169.914910 9.735440 BFGS: 260 13:01:33 -170.696158 9.792443 BFGS: 261 13:01:34 -171.472364 9.858023 BFGS: 262 13:01:34 -172.244664 9.932882 BFGS: 263 13:01:35 -173.013837 10.016540 BFGS: 264 13:01:36 -173.780068 10.104692 BFGS: 265 13:01:37 -174.543982 10.198394 BFGS: 266 13:01:37 -175.305788 10.296879 BFGS: 267 13:01:38 -176.065745 10.399296 BFGS: 268 13:01:39 -176.823333 10.504201 BFGS: 269 13:01:40 -177.578713 10.615142 BFGS: 270 13:01:40 -178.332178 10.730574 BFGS: 271 13:01:41 -179.083575 10.850640 BFGS: 272 13:01:42 -179.832116 10.972773 BFGS: 273 13:01:43 -180.577573 11.099366 BFGS: 274 13:01:44 -181.319719 11.229686 BFGS: 275 13:01:45 -182.058811 11.365935 BFGS: 276 13:01:45 -182.794797 11.507273 BFGS: 277 13:01:46 -183.527436 11.653948 BFGS: 278 13:01:47 -184.256483 11.805841 BFGS: 279 13:01:48 -184.982314 11.962962 BFGS: 280 13:01:48 -185.702122 12.124053 BFGS: 281 13:01:49 -186.418018 12.291957 BFGS: 282 13:01:50 -187.129958 12.464355 BFGS: 283 13:01:51 -187.838222 12.641929 BFGS: 284 13:01:52 -188.542312 12.823692 BFGS: 285 13:01:52 -189.242437 13.009696 BFGS: 286 13:01:53 -189.938914 13.199465 BFGS: 287 13:01:54 -190.631935 13.392406 BFGS: 288 13:01:55 -191.321792 13.587336 BFGS: 289 13:01:56 -192.008406 13.784802 BFGS: 290 13:01:57 -192.691979 13.983816 BFGS: 291 13:01:58 -193.373155 14.183249 BFGS: 292 13:01:58 -194.052364 14.383048 BFGS: 293 13:01:59 -194.729769 14.582330 BFGS: 294 13:02:00 -195.406131 14.781994 BFGS: 295 13:02:01 -196.080672 14.979153 BFGS: 296 13:02:02 -196.754964 15.174665 BFGS: 297 13:02:03 -197.429588 15.366627 BFGS: 298 13:02:03 -198.105526 15.557985 BFGS: 299 13:02:04 -198.782957 15.745767 BFGS: 300 13:02:05 -199.462270 15.930738 BFGS: 301 13:02:06 -200.144100 16.111225 BFGS: 302 13:02:07 -200.828422 16.288003 BFGS: 303 13:02:08 -201.516191 16.460279 BFGS: 304 13:02:08 -202.208440 16.627848 BFGS: 305 13:02:09 -202.905303 16.790246 BFGS: 306 13:02:10 -203.608321 16.947274 BFGS: 307 13:02:11 -204.318193 17.098339 BFGS: 308 13:02:12 -205.035604 17.243201 BFGS: 309 13:02:12 -205.761939 17.381556 BFGS: 310 13:02:13 -206.497426 17.512928 BFGS: 311 13:02:14 -207.243203 17.636940 BFGS: 312 13:02:15 -208.000026 17.752988 BFGS: 313 13:02:16 -208.768608 17.860420 BFGS: 314 13:02:17 -209.549515 17.958516 BFGS: 315 13:02:18 -210.343378 18.046865 BFGS: 316 13:02:19 -211.150673 18.123037 BFGS: 317 13:02:20 -211.970646 18.185923 BFGS: 318 13:02:21 -212.803486 18.233917 BFGS: 319 13:02:21 -213.647898 18.263415 BFGS: 320 13:02:22 -214.501314 18.270268 BFGS: 321 13:02:23 -215.361460 18.249688 BFGS: 322 13:02:24 -216.226640 18.196587 BFGS: 323 13:02:25 -217.097705 18.105949 BFGS: 324 13:02:26 -217.978793 17.975999 BFGS: 325 13:02:27 -218.878296 17.803847 BFGS: 326 13:02:28 -219.808178 17.581416 BFGS: 327 13:02:28 -220.782578 17.300682 BFGS: 328 13:02:30 -221.818211 16.937349 BFGS: 329 13:02:30 -222.938916 16.445886 BFGS: 330 13:02:31 -224.186085 15.721994 BFGS: 331 13:02:32 -225.677384 14.463209 BFGS: 332 13:02:33 -226.891723 12.954632 BFGS: 333 13:02:34 -227.912085 11.637912 BFGS: 334 13:02:35 -228.723476 10.781889 BFGS: 335 13:02:36 -229.403099 10.146190 BFGS: 336 13:02:37 -230.029748 9.666254 BFGS: 337 13:02:38 -230.620739 9.245461 BFGS: 338 13:02:39 -231.183289 8.879390 BFGS: 339 13:02:40 -231.732364 8.534337 BFGS: 340 13:02:40 -232.270495 8.206208 BFGS: 341 13:02:41 -232.795092 7.892828 BFGS: 342 13:02:42 -233.308853 7.592274 BFGS: 343 13:02:43 -233.803690 7.311362 BFGS: 344 13:02:45 -234.261635 7.062385 BFGS: 345 13:02:46 -234.688570 6.845413 BFGS: 346 13:02:47 -235.090051 6.661862 BFGS: 347 13:02:48 -235.470795 6.511139 BFGS: 348 13:02:49 -235.835225 6.392576 BFGS: 349 13:02:50 -236.187547 6.307564 BFGS: 350 13:02:51 -236.530852 6.253871 BFGS: 351 13:02:52 -236.868948 6.230989 BFGS: 352 13:02:53 -237.203871 6.254208 BFGS: 353 13:02:54 -237.537864 6.287659 BFGS: 354 13:02:55 -237.871887 6.327633 BFGS: 355 13:02:56 -238.207329 6.406689 BFGS: 356 13:02:57 -238.545280 6.504025 BFGS: 357 13:02:58 -238.885658 6.616229 BFGS: 358 13:02:59 -239.228348 6.739343 BFGS: 359 13:02:59 -239.572505 6.869006 BFGS: 360 13:03:00 -239.916606 7.001951 BFGS: 361 13:03:01 -240.258830 7.132487 BFGS: 362 13:03:02 -240.598322 7.256450 BFGS: 363 13:03:03 -240.931367 7.370355 BFGS: 364 13:03:04 -241.255554 7.469593 BFGS: 365 13:03:05 -241.567792 7.550999 BFGS: 366 13:03:06 -241.865278 7.613214 BFGS: 367 13:03:07 -242.144895 7.656756 BFGS: 368 13:03:07 -242.403744 7.679245 BFGS: 369 13:03:08 -242.639982 7.684214 BFGS: 370 13:03:09 -242.852501 7.675928 BFGS: 371 13:03:10 -243.040558 7.660556 BFGS: 372 13:03:10 -243.205522 7.643948 BFGS: 373 13:03:11 -243.349750 7.632163 BFGS: 374 13:03:12 -243.476768 7.631762 BFGS: 375 13:03:13 -243.592357 7.644433 BFGS: 376 13:03:13 -243.702242 7.672921 BFGS: 377 13:03:14 -243.812874 7.715398 BFGS: 378 13:03:15 -243.930275 7.768693 BFGS: 379 13:03:16 -244.058924 7.830816 BFGS: 380 13:03:17 -244.201036 7.898691 BFGS: 381 13:03:18 -244.357265 7.971893 BFGS: 382 13:03:19 -244.527839 8.049033 BFGS: 383 13:03:20 -244.711857 8.128997 BFGS: 384 13:03:20 -244.907941 8.210170 BFGS: 385 13:03:21 -245.114610 8.291132 BFGS: 386 13:03:22 -245.330402 8.370565 BFGS: 387 13:03:23 -245.553938 8.447333 BFGS: 388 13:03:24 -245.783942 8.520490 BFGS: 389 13:03:25 -246.019240 8.589288 BFGS: 390 13:03:25 -246.258086 8.652000 BFGS: 391 13:03:26 -246.500478 8.709783 BFGS: 392 13:03:27 -246.745542 8.788409 BFGS: 393 13:03:28 -246.990818 8.925680 BFGS: 394 13:03:29 -247.234532 9.061804 BFGS: 395 13:03:30 -247.480148 9.193976 BFGS: 396 13:03:31 -247.723155 9.322620 BFGS: 397 13:03:31 -247.967913 9.447759 BFGS: 398 13:03:32 -248.217583 9.561657 BFGS: 399 13:03:33 -248.499245 9.680834 BFGS: 400 13:03:34 -248.762609 9.789167 BFGS: 401 13:03:35 -249.030421 9.892800 BFGS: 402 13:03:36 -249.306448 9.980352 BFGS: 403 13:03:37 -249.834710 9.931868 BFGS: 404 13:03:38 -250.196456 9.951247 BFGS: 405 13:03:39 -250.513181 10.022849 BFGS: 406 13:03:40 -250.844407 10.082639 BFGS: 407 13:03:41 -251.177162 10.143317 BFGS: 408 13:03:42 -251.512150 10.197846 BFGS: 409 13:03:43 -251.850529 10.243883 BFGS: 410 13:03:44 -252.194450 10.276090 BFGS: 411 13:03:45 -252.548339 10.288424 BFGS: 412 13:03:45 -252.912692 10.280251 BFGS: 413 13:03:46 -253.297028 10.231384 BFGS: 414 13:03:47 -253.719381 10.114610 BFGS: 415 13:03:48 -254.199290 9.894288 BFGS: 416 13:03:49 -254.708825 9.610326 BFGS: 417 13:03:50 -255.160157 9.442379 BFGS: 418 13:03:51 -255.581636 9.364810 BFGS: 419 13:03:52 -255.970623 9.309105 BFGS: 420 13:03:53 -256.336342 9.268240 BFGS: 421 13:03:54 -256.683879 9.239831 BFGS: 422 13:03:55 -257.023041 9.223364 BFGS: 423 13:03:56 -257.359355 9.216693 BFGS: 424 13:03:57 -257.694339 9.218229 BFGS: 425 13:03:58 -258.021692 9.226229 BFGS: 426 13:03:59 -258.342741 9.237699 BFGS: 427 13:04:00 -258.661036 9.250976 BFGS: 428 13:04:01 -258.977603 9.263757 BFGS: 429 13:04:02 -259.296139 9.272429 BFGS: 430 13:04:03 -259.618853 9.274973 BFGS: 431 13:04:04 -259.947513 9.268463 BFGS: 432 13:04:05 -260.283013 9.251432 BFGS: 433 13:04:07 -260.625392 9.222868 BFGS: 434 13:04:08 -260.961122 9.184618 BFGS: 435 13:04:09 -261.292726 9.136727 BFGS: 436 13:04:10 -261.622732 9.078825 BFGS: 437 13:04:11 -261.953675 9.013487 BFGS: 438 13:04:12 -262.291593 8.941455 BFGS: 439 13:04:13 -262.642653 8.866707 BFGS: 440 13:04:14 -263.020163 8.795305 BFGS: 441 13:04:15 -263.449242 8.738565 BFGS: 442 13:04:16 -263.918740 8.728533 BFGS: 443 13:04:17 -264.420374 8.790386 BFGS: 444 13:04:18 -265.022680 8.947756 BFGS: 445 13:04:19 -265.800024 9.234876 BFGS: 446 13:04:20 -266.757541 9.664551 BFGS: 447 13:04:21 -267.311482 10.071900 BFGS: 448 13:04:22 -267.822958 10.256725 BFGS: 449 13:04:23 -268.356541 10.467109 BFGS: 450 13:04:24 -268.901156 10.620722 BFGS: 451 13:04:25 -269.468203 10.767411 BFGS: 452 13:04:25 -270.051520 10.895392 BFGS: 453 13:04:26 -270.656054 11.020311 BFGS: 454 13:04:27 -271.280333 11.138396 BFGS: 455 13:04:28 -271.923243 11.254506 BFGS: 456 13:04:29 -272.539010 11.362745 BFGS: 457 13:04:30 -273.131462 11.466523 BFGS: 458 13:04:31 -273.709190 11.565724 BFGS: 459 13:04:33 -274.272420 11.661071 BFGS: 460 13:04:34 -274.825805 11.752718 BFGS: 461 13:04:35 -275.371488 11.842104 BFGS: 462 13:04:36 -275.913004 11.928840 BFGS: 463 13:04:37 -276.448747 12.010752 BFGS: 464 13:04:38 -276.981900 12.090383 BFGS: 465 13:04:39 -277.514234 12.166058 BFGS: 466 13:04:40 -278.043093 12.236117 BFGS: 467 13:04:41 -278.570477 12.302432 BFGS: 468 13:04:42 -279.095560 12.365169 BFGS: 469 13:04:43 -279.619250 12.422130 BFGS: 470 13:04:45 -280.144292 12.475643 BFGS: 471 13:04:46 -280.670882 12.526254 BFGS: 472 13:04:47 -281.200180 12.572349 BFGS: 473 13:04:49 -281.730207 12.614506 BFGS: 474 13:04:50 -282.262711 12.651768 BFGS: 475 13:04:51 -282.795016 12.686269 BFGS: 476 13:04:52 -283.336052 12.718623 BFGS: 477 13:04:53 -283.879351 12.748268 BFGS: 478 13:04:55 -284.433081 12.774410 BFGS: 479 13:04:56 -284.988877 12.799132 BFGS: 480 13:04:58 -285.554224 12.817364 BFGS: 481 13:04:59 -286.121142 12.836251 BFGS: 482 13:05:00 -286.704449 12.847670 BFGS: 483 13:05:01 -287.286322 12.860407 BFGS: 484 13:05:03 -287.886312 12.862803 BFGS: 485 13:05:04 -288.481254 12.868102 BFGS: 486 13:05:05 -289.095919 12.862898 BFGS: 487 13:05:07 -289.709105 12.860571 BFGS: 488 13:05:08 -290.343726 12.848741 BFGS: 489 13:05:09 -290.980021 12.837156 BFGS: 490 13:05:10 -291.634760 12.817257 BFGS: 491 13:05:12 -292.295378 12.793818 BFGS: 492 13:05:13 -292.969937 12.760335 BFGS: 493 13:05:14 -293.651125 12.724543 BFGS: 494 13:05:15 -294.348248 12.680573 BFGS: 495 13:05:16 -295.055816 12.632588 BFGS: 496 13:05:18 -295.776482 12.579242 BFGS: 497 13:05:19 -296.509072 12.774944 BFGS: 498 13:05:21 -297.258332 12.971478 BFGS: 499 13:05:22 -298.020469 13.162645 BFGS: 500 13:05:24 -298.800213 13.348746 BFGS: 501 13:05:25 -299.594140 13.531401 BFGS: 502 13:05:27 -300.406612 13.700853 BFGS: 503 13:05:29 -301.234583 14.069637 BFGS: 504 13:05:30 -302.084150 14.535145 BFGS: 505 13:05:32 -302.951362 15.008879 BFGS: 506 13:05:33 -303.842049 15.494245 BFGS: 507 13:05:35 -304.754429 15.988464 BFGS: 508 13:05:36 -305.695112 16.483211 BFGS: 509 13:05:38 -306.660155 16.985661 BFGS: 510 13:05:39 -307.658231 17.496657 BFGS: 511 13:05:41 -308.685436 18.016008 BFGS: 512 13:05:42 -309.756301 18.536796 BFGS: 513 13:05:44 -310.862382 19.056173 BFGS: 514 13:05:45 -312.023251 19.573906 BFGS: 515 13:05:47 -313.232237 20.074593 BFGS: 516 13:05:49 -314.508999 20.567700 BFGS: 517 13:05:50 -315.857076 21.032332 BFGS: 518 13:05:52 -317.286398 21.469547 BFGS: 519 13:05:53 -318.839437 21.862977 BFGS: 520 13:05:54 -320.494787 22.199637 BFGS: 521 13:05:56 -322.397512 22.447185 BFGS: 522 13:05:57 -324.443974 22.552560 BFGS: 523 13:05:58 -326.800043 22.426680 BFGS: 524 13:06:00 -329.124268 21.989914 BFGS: 525 13:06:01 -331.346965 21.252523 BFGS: 526 13:06:03 -333.091396 20.316838 BFGS: 527 13:06:04 -335.374455 18.818823 BFGS: 528 13:06:06 -336.895724 17.432473 BFGS: 529 13:06:07 -338.969769 15.298681 BFGS: 530 13:06:08 -340.425953 13.359864 BFGS: 531 13:06:10 -341.444694 11.901373 BFGS: 532 13:06:11 -342.252318 10.548067 BFGS: 533 13:06:12 -342.911652 9.388767 BFGS: 534 13:06:13 -343.470061 8.320461 BFGS: 535 13:06:14 -343.954786 7.355043 BFGS: 536 13:06:15 -344.382868 6.472772 BFGS: 537 13:06:16 -344.766749 5.654043 BFGS: 538 13:06:18 -345.115075 4.908216 BFGS: 539 13:06:19 -345.433845 4.205778 BFGS: 540 13:06:20 -345.727480 3.554316 BFGS: 541 13:06:21 -345.999697 3.103024 BFGS: 542 13:06:22 -346.252464 3.223140 BFGS: 543 13:06:23 -346.486998 3.351612 BFGS: 544 13:06:24 -346.704086 3.486419 BFGS: 545 13:06:25 -346.903687 3.623505 BFGS: 546 13:06:26 -347.085335 3.761450 BFGS: 547 13:06:27 -347.248675 3.893844 BFGS: 548 13:06:28 -347.393217 4.018261 BFGS: 549 13:06:29 -347.519948 4.130419 BFGS: 550 13:06:30 -347.627686 4.219661 BFGS: 551 13:06:31 -347.720619 4.273078 BFGS: 552 13:06:32 -347.810062 4.286788 BFGS: 553 13:06:33 -347.905812 4.251666 BFGS: 554 13:06:34 -348.016916 4.157965 BFGS: 555 13:06:35 -348.152545 3.977142 BFGS: 556 13:06:36 -348.322656 3.718556 BFGS: 557 13:06:37 -348.532426 3.574149 BFGS: 558 13:06:39 -348.743857 3.248215 BFGS: 559 13:06:40 -348.918075 2.830417 BFGS: 560 13:06:41 -349.060068 2.421327 BFGS: 561 13:06:42 -349.232878 1.906960 BFGS: 562 13:06:43 -349.461087 1.542834 BFGS: 563 13:06:44 -349.700408 1.576560 BFGS: 564 13:06:45 -349.938157 1.839192 BFGS: 565 13:06:46 -350.162843 1.975869 BFGS: 566 13:06:48 -350.386634 2.012037 BFGS: 567 13:06:49 -350.614126 1.964638 BFGS: 568 13:06:50 -350.867243 1.818044 BFGS: 569 13:06:51 -351.147071 1.632119 BFGS: 570 13:06:52 -351.377236 1.564720 BFGS: 571 13:06:53 -351.590231 1.800936 BFGS: 572 13:06:55 -351.676409 2.040248 BFGS: 573 13:06:56 -351.726368 2.111704 BFGS: 574 13:06:57 -351.773088 2.171167 BFGS: 575 13:06:58 -351.795510 2.218483 BFGS: 576 13:06:59 -351.804159 2.235882 BFGS: 577 13:07:01 -351.815761 2.257143 BFGS: 578 13:07:02 -351.826085 2.274327 BFGS: 579 13:07:03 -351.834022 2.287425 BFGS: 580 13:07:04 -351.842224 2.297900 BFGS: 581 13:07:06 -351.857072 2.318641 BFGS: 582 13:07:07 -351.885665 2.354943 BFGS: 583 13:07:09 -351.938055 2.406270 BFGS: 584 13:07:10 -352.012930 2.404666 BFGS: 585 13:07:11 -352.086980 2.253928 BFGS: 586 13:07:13 -352.124738 2.462965 BFGS: 587 13:07:15 -352.136623 2.495178 BFGS: 588 13:07:16 -352.141406 2.457032 BFGS: 589 13:07:17 -352.144666 2.403366 BFGS: 590 13:07:19 -352.147110 2.362487 BFGS: 591 13:07:20 -352.149159 2.343421 BFGS: 592 13:07:22 -352.151242 2.341811 BFGS: 593 13:07:23 -352.154177 2.349948 BFGS: 594 13:07:25 -352.159829 2.363915 BFGS: 595 13:07:26 -352.172599 2.379105 BFGS: 596 13:07:28 -352.203109 2.381508 BFGS: 597 13:07:29 -352.275639 2.333849 BFGS: 598 13:07:31 -352.420594 2.184500 BFGS: 599 13:07:33 -352.627343 1.955918 BFGS: 600 13:07:34 -352.869238 1.698021 BFGS: 601 13:07:36 -353.105342 1.459946 BFGS: 602 13:07:37 -353.321965 1.246721 BFGS: 603 13:07:39 -353.513070 1.067327 BFGS: 604 13:07:40 -353.673839 0.921378 BFGS: 605 13:07:42 -353.804145 0.794475 BFGS: 606 13:07:43 -353.913713 0.637834 BFGS: 607 13:07:45 -353.999004 0.415493 BFGS: 608 13:07:46 -354.051030 0.242398 BFGS: 609 13:07:48 -354.062682 0.201972 BFGS: 610 13:07:49 -354.067942 0.280304 BFGS: 611 13:07:50 -354.075321 0.239172 BFGS: 612 13:07:52 -354.084468 0.344782 BFGS: 613 13:07:53 -354.096479 0.235772 BFGS: 614 13:07:54 -354.109157 0.183315 BFGS: 615 13:07:56 -354.114891 0.144966 BFGS: 616 13:07:57 -354.117532 0.140130 BFGS: 617 13:07:59 -354.119033 0.091558 BFGS: 618 13:08:00 -354.119993 0.047911 BFGS: 619 13:08:02 -354.120424 0.033459 BFGS: 620 13:08:03 -354.120668 0.032047 BFGS: 621 13:08:05 -354.120815 0.019132 BFGS: 622 13:08:06 -354.120873 0.013384 BFGS: 623 13:08:07 -354.120901 0.005123 BFGS: 624 13:08:09 -354.120907 0.003223 BFGS: 625 13:08:10 -354.120910 0.002556 BFGS: 626 13:08:11 -354.120858 0.012760 BFGS: 627 13:08:13 -354.120912 0.001891 BFGS: 628 13:08:14 -354.120912 0.000970 BFGS: 629 13:08:15 -354.120912 0.000137 BFGS: 630 13:08:16 -354.120912 0.000095 BFGS: 631 13:08:18 -354.120912 0.000031 BFGS: 632 13:08:19 -354.120912 0.000005 BFGS: 633 13:08:21 -354.120912 0.000001 BFGS: 634 13:08:22 -354.120912 0.000000 BFGS: 635 13:08:23 -354.120912 0.000000 BFGS: 636 13:08:25 -354.120912 0.000000 BFGS: 637 13:08:26 -354.120912 0.000000 Minimization converged after 637 steps. Maximum force component: 1.3447260582947478e-08 eV/Angstrom Maximum stress component: 5.033604887051804e-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([3.722910426712104, 6.039234017302638, 3.5717543867050634]) forces = [[ 0.00000000e+00 0.00000000e+00 1.09442628e-08] [ 0.00000000e+00 0.00000000e+00 1.09442628e-08] [ 0.00000000e+00 0.00000000e+00 1.09442628e-08] [ 0.00000000e+00 0.00000000e+00 1.09442628e-08] [ 8.18285376e-10 -1.05236438e-09 -2.31752374e-09] [-8.18285376e-10 1.05236438e-09 -2.31752374e-09] [ 8.18285376e-10 1.05236438e-09 -2.31752374e-09] [-8.18285376e-10 -1.05236438e-09 -2.31752374e-09] [ 8.18285376e-10 -1.05236438e-09 -2.31752374e-09] [-8.18285376e-10 1.05236438e-09 -2.31752374e-09] [ 8.18285376e-10 1.05236438e-09 -2.31752374e-09] [-8.18285376e-10 -1.05236438e-09 -2.31752374e-09] [-3.02400734e-09 -2.99968172e-09 4.42137071e-09] [ 3.02400734e-09 2.99968172e-09 4.42137071e-09] [-3.02400734e-09 2.99968172e-09 4.42137071e-09] [ 3.02400734e-09 -2.99968172e-09 4.42137071e-09] [-3.02400734e-09 -2.99968172e-09 4.42137071e-09] [ 3.02400734e-09 2.99968172e-09 4.42137071e-09] [-3.02400734e-09 2.99968172e-09 4.42137071e-09] [ 3.02400734e-09 -2.99968172e-09 4.42137071e-09] [-1.24229714e-09 1.04729023e-09 -8.52352593e-10] [ 1.24229714e-09 -1.04729023e-09 -8.52352593e-10] [-1.24229714e-09 -1.04729023e-09 -8.52352593e-10] [ 1.24229714e-09 1.04729023e-09 -8.52352593e-10] [-1.24229714e-09 1.04729023e-09 -8.52352593e-10] [ 1.24229714e-09 -1.04729023e-09 -8.52352593e-10] [-1.24229714e-09 -1.04729023e-09 -8.52352593e-10] [ 1.24229714e-09 1.04729023e-09 -8.52352593e-10] [ 0.00000000e+00 0.00000000e+00 -1.34472606e-08] [ 0.00000000e+00 0.00000000e+00 -1.34472606e-08] [ 0.00000000e+00 0.00000000e+00 -1.34472606e-08] [ 0.00000000e+00 0.00000000e+00 -1.34472606e-08]] stress = [ 5.03360489e-10 -2.90838214e-10 -1.42675750e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -11.066278507843288 =============================================== ==== 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 13:08:50 -46.816279 4.664925 BFGS: 1 13:08:51 -49.082540 1.879370 BFGS: 2 13:08:51 -49.645665 2.088068 BFGS: 3 13:08:51 -49.761409 0.439839 BFGS: 4 13:08:52 -49.775297 0.400403 BFGS: 5 13:08:52 -49.788395 0.430786 BFGS: 6 13:08:52 -49.827527 0.830391 BFGS: 7 13:08:53 -49.866914 1.111387 BFGS: 8 13:08:53 -49.909368 1.298426 BFGS: 9 13:08:53 -49.954158 1.442575 BFGS: 10 13:08:54 -50.000641 1.564195 BFGS: 11 13:08:54 -50.048300 1.673470 BFGS: 12 13:08:54 -50.096651 1.776818 BFGS: 13 13:08:55 -50.144925 1.881541 BFGS: 14 13:08:55 -50.193202 1.986681 BFGS: 15 13:08:55 -50.241473 2.091989 BFGS: 16 13:08:56 -50.289662 2.197353 BFGS: 17 13:08:56 -50.337856 2.301571 BFGS: 18 13:08:56 -50.386077 2.406977 BFGS: 19 13:08:57 -50.434324 2.512922 BFGS: 20 13:08:57 -50.482684 2.617050 BFGS: 21 13:08:57 -50.531123 2.720190 BFGS: 22 13:08:58 -50.579658 2.822199 BFGS: 23 13:08:58 -50.628328 2.923152 BFGS: 24 13:08:58 -50.677175 3.022936 BFGS: 25 13:08:59 -50.726245 3.121412 BFGS: 26 13:08:59 -50.775724 3.218438 BFGS: 27 13:09:00 -50.825589 3.313024 BFGS: 28 13:09:00 -50.875836 3.406477 BFGS: 29 13:09:00 -50.926534 3.498202 BFGS: 30 13:09:01 -50.977751 3.587973 BFGS: 31 13:09:01 -51.029560 3.675638 BFGS: 32 13:09:01 -51.082037 3.761068 BFGS: 33 13:09:02 -51.135264 3.844140 BFGS: 34 13:09:02 -51.189328 3.924737 BFGS: 35 13:09:02 -51.244406 4.002749 BFGS: 36 13:09:03 -51.300614 4.077144 BFGS: 37 13:09:03 -51.357981 4.151138 BFGS: 38 13:09:03 -51.416685 4.220150 BFGS: 39 13:09:04 -51.476842 4.286120 BFGS: 40 13:09:04 -51.538460 4.349143 BFGS: 41 13:09:05 -51.601728 4.408617 BFGS: 42 13:09:05 -51.666781 4.465999 BFGS: 43 13:09:05 -51.733696 4.519771 BFGS: 44 13:09:06 -51.802635 4.571944 BFGS: 45 13:09:06 -51.873911 4.618102 BFGS: 46 13:09:06 -51.947496 4.661413 BFGS: 47 13:09:07 -52.023668 4.699359 BFGS: 48 13:09:07 -52.102590 4.735613 BFGS: 49 13:09:08 -52.184360 4.768486 BFGS: 50 13:09:08 -52.269176 4.797791 BFGS: 51 13:09:08 -52.357253 4.823425 BFGS: 52 13:09:09 -52.448816 4.845307 BFGS: 53 13:09:09 -52.544108 4.863357 BFGS: 54 13:09:10 -52.643390 4.877491 BFGS: 55 13:09:10 -52.746946 4.887615 BFGS: 56 13:09:10 -52.855177 4.895331 BFGS: 57 13:09:11 -52.968384 4.895877 BFGS: 58 13:09:11 -53.086909 4.893672 BFGS: 59 13:09:11 -53.211267 4.885453 BFGS: 60 13:09:12 -53.341843 4.873000 BFGS: 61 13:09:12 -53.479138 4.854155 BFGS: 62 13:09:13 -53.623754 4.830996 BFGS: 63 13:09:13 -53.776328 4.800856 BFGS: 64 13:09:13 -53.937491 4.767063 BFGS: 65 13:09:14 -54.108009 4.727195 BFGS: 66 13:09:14 -54.288832 4.680694 BFGS: 67 13:09:15 -54.481106 4.626951 BFGS: 68 13:09:15 -54.686287 4.564447 BFGS: 69 13:09:15 -54.905710 4.493491 BFGS: 70 13:09:16 -55.141236 4.412898 BFGS: 71 13:09:16 -55.395147 4.321382 BFGS: 72 13:09:17 -55.670405 4.216059 BFGS: 73 13:09:17 -55.970458 4.097098 BFGS: 74 13:09:17 -56.299977 3.961269 BFGS: 75 13:09:18 -56.665280 3.803385 BFGS: 76 13:09:18 -57.074310 3.625517 BFGS: 77 13:09:18 -57.538016 3.420877 BFGS: 78 13:09:19 -58.073168 3.181572 BFGS: 79 13:09:19 -58.703740 2.900137 BFGS: 80 13:09:20 -59.467106 2.709868 BFGS: 81 13:09:20 -60.423323 2.812687 BFGS: 82 13:09:20 -61.667456 2.934314 BFGS: 83 13:09:21 -63.330776 3.061451 BFGS: 84 13:09:21 -65.469060 3.114321 BFGS: 85 13:09:22 -67.449928 2.813029 BFGS: 86 13:09:22 -68.062215 2.283089 BFGS: 87 13:09:22 -68.498175 2.220577 BFGS: 88 13:09:23 -68.927257 2.217280 BFGS: 89 13:09:23 -69.321295 2.204808 BFGS: 90 13:09:24 -69.694854 2.192693 BFGS: 91 13:09:24 -70.053048 2.183992 BFGS: 92 13:09:24 -70.399757 2.175892 BFGS: 93 13:09:25 -70.738383 2.168170 BFGS: 94 13:09:25 -71.071749 2.160413 BFGS: 95 13:09:26 -71.401988 2.174995 BFGS: 96 13:09:26 -71.731118 2.498869 BFGS: 97 13:09:26 -72.060232 2.812225 BFGS: 98 13:09:27 -72.390585 3.113318 BFGS: 99 13:09:27 -72.723154 3.401309 BFGS: 100 13:09:28 -73.058533 3.676124 BFGS: 101 13:09:28 -73.397116 3.936817 BFGS: 102 13:09:28 -73.737189 4.185390 BFGS: 103 13:09:29 -74.078091 4.424681 BFGS: 104 13:09:29 -74.419143 4.661872 BFGS: 105 13:09:30 -74.760505 4.890928 BFGS: 106 13:09:30 -75.102112 5.114560 BFGS: 107 13:09:30 -75.444140 5.332434 BFGS: 108 13:09:31 -75.786828 5.544399 BFGS: 109 13:09:31 -76.130190 5.750229 BFGS: 110 13:09:32 -76.474136 5.947978 BFGS: 111 13:09:32 -76.819546 6.142498 BFGS: 112 13:09:33 -77.165803 6.330985 BFGS: 113 13:09:33 -77.514519 6.516217 BFGS: 114 13:09:33 -77.867815 6.701040 BFGS: 115 13:09:34 -78.231322 6.890714 BFGS: 116 13:09:34 -78.616566 7.097958 BFGS: 117 13:09:35 -79.044115 7.329270 BFGS: 118 13:09:35 -79.522196 7.564391 BFGS: 119 13:09:36 -80.041179 7.771748 BFGS: 120 13:09:36 -80.620683 7.951492 BFGS: 121 13:09:36 -81.270871 8.106405 BFGS: 122 13:09:37 -82.004684 8.228347 BFGS: 123 13:09:37 -82.833335 8.319668 BFGS: 124 13:09:38 -83.763612 8.377322 BFGS: 125 13:09:38 -84.794443 8.431184 BFGS: 126 13:09:39 -85.907393 8.500614 BFGS: 127 13:09:39 -87.062186 8.347828 BFGS: 128 13:09:39 -88.163683 8.223314 BFGS: 129 13:09:40 -89.043659 8.098834 BFGS: 130 13:09:40 -89.704508 7.952958 BFGS: 131 13:09:41 -90.224813 7.785828 BFGS: 132 13:09:41 -90.672254 7.595786 BFGS: 133 13:09:42 -91.093251 7.380806 BFGS: 134 13:09:42 -91.508661 7.144290 BFGS: 135 13:09:42 -91.928223 6.888853 BFGS: 136 13:09:43 -92.349753 6.619058 BFGS: 137 13:09:43 -92.783531 6.331701 BFGS: 138 13:09:44 -93.243039 6.027025 BFGS: 139 13:09:45 -93.734939 5.702185 BFGS: 140 13:09:45 -94.270814 5.360062 BFGS: 141 13:09:46 -94.858315 5.059379 BFGS: 142 13:09:46 -95.507908 5.293771 BFGS: 143 13:09:46 -96.229751 5.411704 BFGS: 144 13:09:47 -97.031497 5.387331 BFGS: 145 13:09:47 -97.911556 5.201518 BFGS: 146 13:09:48 -98.859642 4.870631 BFGS: 147 13:09:48 -99.852187 4.422011 BFGS: 148 13:09:49 -100.856706 3.904858 BFGS: 149 13:09:49 -101.843218 3.384898 BFGS: 150 13:09:50 -102.945589 3.476836 BFGS: 151 13:09:50 -104.126043 3.833617 BFGS: 152 13:09:51 -105.059451 4.059098 BFGS: 153 13:09:51 -105.931316 4.268528 BFGS: 154 13:09:52 -106.766044 4.457248 BFGS: 155 13:09:52 -107.556674 4.626495 BFGS: 156 13:09:53 -108.317029 4.786318 BFGS: 157 13:09:53 -109.042500 4.931468 BFGS: 158 13:09:54 -109.744280 5.067445 BFGS: 159 13:09:54 -110.422162 5.195509 BFGS: 160 13:09:55 -111.083456 5.311813 BFGS: 161 13:09:55 -111.730367 5.423233 BFGS: 162 13:09:56 -112.366941 5.527699 BFGS: 163 13:09:56 -112.996602 5.623813 BFGS: 164 13:09:57 -113.620601 5.712895 BFGS: 165 13:09:57 -114.240825 5.798869 BFGS: 166 13:09:58 -114.857947 5.876309 BFGS: 167 13:09:58 -115.473349 5.947630 BFGS: 168 13:09:59 -116.087507 6.012453 BFGS: 169 13:09:59 -116.700087 6.070282 BFGS: 170 13:10:00 -117.310864 6.120441 BFGS: 171 13:10:00 -117.919339 6.166793 BFGS: 172 13:10:01 -118.524632 6.200932 BFGS: 173 13:10:01 -119.126454 6.224512 BFGS: 174 13:10:02 -119.723712 6.238091 BFGS: 175 13:10:02 -120.315809 6.241880 BFGS: 176 13:10:03 -120.901486 6.234668 BFGS: 177 13:10:03 -121.481154 6.223158 BFGS: 178 13:10:04 -122.053443 6.196496 BFGS: 179 13:10:04 -122.619372 6.161882 BFGS: 180 13:10:05 -123.179171 6.116319 BFGS: 181 13:10:05 -123.733092 6.062097 BFGS: 182 13:10:06 -124.281386 6.000458 BFGS: 183 13:10:06 -124.824688 5.931840 BFGS: 184 13:10:07 -125.363679 5.901187 BFGS: 185 13:10:07 -125.899190 5.928456 BFGS: 186 13:10:08 -126.431981 5.957814 BFGS: 187 13:10:09 -126.962409 5.984359 BFGS: 188 13:10:09 -127.491194 6.011111 BFGS: 189 13:10:10 -128.018807 6.037631 BFGS: 190 13:10:10 -128.544481 6.064719 BFGS: 191 13:10:11 -129.059967 6.078817 BFGS: 192 13:10:11 -129.569990 6.112296 BFGS: 193 13:10:12 -130.066705 6.131969 BFGS: 194 13:10:12 -130.562175 6.173974 BFGS: 195 13:10:13 -131.049581 6.202762 BFGS: 196 13:10:14 -131.538451 6.250038 BFGS: 197 13:10:15 -132.021209 6.283243 BFGS: 198 13:10:15 -132.507333 6.334532 BFGS: 199 13:10:16 -132.987935 6.368530 BFGS: 200 13:10:16 -133.473341 6.424843 BFGS: 201 13:10:17 -133.951674 6.459423 BFGS: 202 13:10:18 -134.438481 6.520683 BFGS: 203 13:10:18 -134.914182 6.542655 BFGS: 204 13:10:19 -135.408909 6.633404 BFGS: 205 13:10:19 -135.975558 6.944629 BFGS: 206 13:10:20 -136.468296 6.971443 BFGS: 207 13:10:20 -136.959807 7.009335 BFGS: 208 13:10:21 -137.452138 7.052454 BFGS: 209 13:10:22 -137.946805 7.095829 BFGS: 210 13:10:22 -138.444382 7.136963 BFGS: 211 13:10:23 -138.946398 7.178100 BFGS: 212 13:10:24 -139.453172 7.221103 BFGS: 213 13:10:24 -139.965439 7.262082 BFGS: 214 13:10:25 -140.484558 7.304368 BFGS: 215 13:10:26 -141.010567 7.347310 BFGS: 216 13:10:27 -141.544294 7.388687 BFGS: 217 13:10:27 -142.086145 7.428354 BFGS: 218 13:10:28 -142.637001 7.467722 BFGS: 219 13:10:29 -143.197512 7.506409 BFGS: 220 13:10:30 -143.768466 7.547375 BFGS: 221 13:10:30 -144.351052 7.584640 BFGS: 222 13:10:31 -144.945766 7.620579 BFGS: 223 13:10:32 -145.553396 7.656305 BFGS: 224 13:10:33 -146.175305 7.691843 BFGS: 225 13:10:33 -146.812753 7.725861 BFGS: 226 13:10:34 -147.466428 7.756422 BFGS: 227 13:10:35 -148.137951 7.787949 BFGS: 228 13:10:35 -148.828643 7.814913 BFGS: 229 13:10:36 -149.541599 7.838538 BFGS: 230 13:10:37 -150.277484 7.859023 BFGS: 231 13:10:37 -151.038882 7.876350 BFGS: 232 13:10:38 -151.829221 7.889656 BFGS: 233 13:10:39 -152.652287 7.904753 BFGS: 234 13:10:40 -153.511879 7.908938 BFGS: 235 13:10:40 -154.413888 7.908050 BFGS: 236 13:10:41 -155.364640 7.899620 BFGS: 237 13:10:42 -156.372859 7.883016 BFGS: 238 13:10:43 -157.448903 7.861590 BFGS: 239 13:10:43 -158.604342 7.827755 BFGS: 240 13:10:44 -159.854261 7.787408 BFGS: 241 13:10:45 -161.214712 7.722623 BFGS: 242 13:10:46 -162.706016 7.647263 BFGS: 243 13:10:47 -164.339148 7.543094 BFGS: 244 13:10:48 -166.118950 7.408132 BFGS: 245 13:10:48 -168.008691 7.243910 BFGS: 246 13:10:49 -169.736337 7.055090 BFGS: 247 13:10:50 -171.015273 6.878640 BFGS: 248 13:10:51 -172.014089 6.721364 BFGS: 249 13:10:52 -172.894886 6.582202 BFGS: 250 13:10:52 -173.730006 6.446109 BFGS: 251 13:10:53 -174.552896 6.311477 BFGS: 252 13:10:54 -175.374967 6.175509 BFGS: 253 13:10:55 -176.181450 6.045456 BFGS: 254 13:10:56 -176.975493 5.907623 BFGS: 255 13:10:57 -177.762692 5.769275 BFGS: 256 13:10:58 -178.546183 5.628113 BFGS: 257 13:10:58 -179.329933 5.474713 BFGS: 258 13:10:59 -180.114537 5.314820 BFGS: 259 13:11:00 -180.903647 5.146624 BFGS: 260 13:11:01 -181.697078 4.966878 BFGS: 261 13:11:02 -182.496179 4.776191 BFGS: 262 13:11:03 -183.301588 4.573639 BFGS: 263 13:11:04 -184.114348 4.612718 BFGS: 264 13:11:04 -184.934752 4.650356 BFGS: 265 13:11:05 -185.763837 4.684073 BFGS: 266 13:11:06 -186.601484 4.709918 BFGS: 267 13:11:07 -187.448272 4.729612 BFGS: 268 13:11:08 -188.302324 4.743725 BFGS: 269 13:11:09 -189.164635 4.750468 BFGS: 270 13:11:10 -190.032926 4.748768 BFGS: 271 13:11:10 -190.907879 4.739203 BFGS: 272 13:11:11 -191.784780 4.718702 BFGS: 273 13:11:12 -192.664798 4.691783 BFGS: 274 13:11:13 -193.540245 4.651159 BFGS: 275 13:11:14 -194.414367 4.606480 BFGS: 276 13:11:15 -195.274600 4.761288 BFGS: 277 13:11:16 -196.130915 4.919659 BFGS: 278 13:11:16 -196.960638 5.066707 BFGS: 279 13:11:17 -197.789292 5.210554 BFGS: 280 13:11:18 -198.580782 5.341936 BFGS: 281 13:11:19 -199.373002 5.462677 BFGS: 282 13:11:20 -200.132198 5.578578 BFGS: 283 13:11:21 -200.887818 5.677427 BFGS: 284 13:11:22 -201.622135 5.773815 BFGS: 285 13:11:23 -202.352575 5.855262 BFGS: 286 13:11:24 -203.073813 5.934760 BFGS: 287 13:11:24 -203.792632 6.418196 BFGS: 288 13:11:25 -204.508390 6.934313 BFGS: 289 13:11:26 -205.224614 7.463566 BFGS: 290 13:11:27 -205.940139 8.007120 BFGS: 291 13:11:28 -206.655784 8.560972 BFGS: 292 13:11:29 -207.369901 9.137339 BFGS: 293 13:11:30 -208.081018 9.731122 BFGS: 294 13:11:31 -208.788091 10.346358 BFGS: 295 13:11:32 -209.490618 10.979451 BFGS: 296 13:11:33 -210.185978 11.627108 BFGS: 297 13:11:34 -210.875428 12.296464 BFGS: 298 13:11:35 -211.556951 12.980181 BFGS: 299 13:11:36 -212.230035 13.679206 BFGS: 300 13:11:37 -212.893432 14.386373 BFGS: 301 13:11:38 -213.547574 15.109517 BFGS: 302 13:11:39 -214.189982 15.838341 BFGS: 303 13:11:40 -214.821476 16.581717 BFGS: 304 13:11:41 -215.439051 17.317383 BFGS: 305 13:11:42 -216.045635 18.075956 BFGS: 306 13:11:43 -216.635432 18.822007 BFGS: 307 13:11:44 -217.213817 19.588188 BFGS: 308 13:11:45 -217.771356 20.330825 BFGS: 309 13:11:46 -218.317027 21.106342 BFGS: 310 13:11:47 -218.838964 21.836991 BFGS: 311 13:11:48 -219.348222 22.609235 BFGS: 312 13:11:49 -219.833902 23.326695 BFGS: 313 13:11:50 -220.306742 24.068978 BFGS: 314 13:11:51 -220.764444 24.751074 BFGS: 315 13:11:52 -221.210400 25.436554 BFGS: 316 13:11:53 -221.608878 25.956880 BFGS: 317 13:11:54 -221.982439 26.414083 BFGS: 318 13:11:55 -222.346772 26.721365 BFGS: 319 13:11:56 -222.709549 26.991560 BFGS: 320 13:11:57 -223.086644 27.131984 BFGS: 321 13:11:58 -223.473012 27.248460 BFGS: 322 13:11:59 -223.887495 27.264797 BFGS: 323 13:12:00 -224.323193 27.237960 BFGS: 324 13:12:02 -224.795529 27.127241 BFGS: 325 13:12:03 -225.299061 26.954142 BFGS: 326 13:12:04 -225.847396 26.706395 BFGS: 327 13:12:05 -226.439369 26.376514 BFGS: 328 13:12:06 -227.084841 25.972643 BFGS: 329 13:12:07 -227.779835 25.483764 BFGS: 330 13:12:08 -228.544961 24.899795 BFGS: 331 13:12:09 -229.380487 24.206179 BFGS: 332 13:12:10 -230.299833 23.412339 BFGS: 333 13:12:11 -231.311059 22.486342 BFGS: 334 13:12:12 -232.428663 21.433893 BFGS: 335 13:12:14 -233.665389 20.228069 BFGS: 336 13:12:15 -234.891523 19.019190 BFGS: 337 13:12:16 -236.087471 17.826613 BFGS: 338 13:12:17 -237.259958 16.649280 BFGS: 339 13:12:18 -238.413253 15.499834 BFGS: 340 13:12:19 -239.552521 14.376845 BFGS: 341 13:12:21 -240.677321 13.285696 BFGS: 342 13:12:22 -241.791479 12.663176 BFGS: 343 13:12:23 -242.896839 12.417374 BFGS: 344 13:12:24 -243.995442 12.126436 BFGS: 345 13:12:25 -245.086154 11.793868 BFGS: 346 13:12:26 -246.172038 11.421375 BFGS: 347 13:12:28 -247.251696 11.015051 BFGS: 348 13:12:29 -248.328778 10.573911 BFGS: 349 13:12:30 -249.404391 10.103265 BFGS: 350 13:12:31 -250.479067 9.608120 BFGS: 351 13:12:32 -251.552817 9.285611 BFGS: 352 13:12:33 -252.631221 9.066194 BFGS: 353 13:12:34 -253.714124 8.831086 BFGS: 354 13:12:35 -254.804689 8.581729 BFGS: 355 13:12:36 -255.902526 8.311470 BFGS: 356 13:12:37 -257.010273 8.024367 BFGS: 357 13:12:39 -258.123080 7.711434 BFGS: 358 13:12:40 -259.240139 7.378970 BFGS: 359 13:12:41 -260.328524 7.027295 BFGS: 360 13:12:42 -261.386478 6.661605 BFGS: 361 13:12:43 -262.413580 6.277830 BFGS: 362 13:12:44 -263.407660 5.879481 BFGS: 363 13:12:45 -264.367341 6.253464 BFGS: 364 13:12:46 -265.289531 6.624876 BFGS: 365 13:12:47 -266.173710 6.972662 BFGS: 366 13:12:48 -267.019085 7.294388 BFGS: 367 13:12:49 -267.825862 7.597151 BFGS: 368 13:12:50 -268.601738 7.876537 BFGS: 369 13:12:52 -269.308387 8.111179 BFGS: 370 13:12:53 -269.885356 8.284348 BFGS: 371 13:12:54 -270.387695 8.400459 BFGS: 372 13:12:55 -270.852036 8.473390 BFGS: 373 13:12:56 -271.298827 8.529112 BFGS: 374 13:12:57 -271.739935 8.561316 BFGS: 375 13:12:58 -272.183127 8.593530 BFGS: 376 13:12:59 -272.632274 8.613431 BFGS: 377 13:13:00 -273.091580 8.628308 BFGS: 378 13:13:01 -273.564265 8.648108 BFGS: 379 13:13:02 -274.047419 8.665660 BFGS: 380 13:13:03 -274.559414 8.686120 BFGS: 381 13:13:04 -275.120014 8.722475 BFGS: 382 13:13:05 -275.746579 8.771521 BFGS: 383 13:13:06 -276.458227 8.842274 BFGS: 384 13:13:07 -277.270761 8.921839 BFGS: 385 13:13:08 -278.196379 9.019862 BFGS: 386 13:13:09 -279.237198 9.157314 BFGS: 387 13:13:10 -280.384621 9.355102 BFGS: 388 13:13:11 -281.614171 9.540338 BFGS: 389 13:13:13 -282.889976 9.706004 BFGS: 390 13:13:14 -284.169195 9.836285 BFGS: 391 13:13:15 -285.418514 9.933814 BFGS: 392 13:13:16 -286.602634 9.986229 BFGS: 393 13:13:17 -287.694379 9.994656 BFGS: 394 13:13:17 -288.674592 9.959694 BFGS: 395 13:13:18 -289.537717 9.882522 BFGS: 396 13:13:19 -290.295630 9.773663 BFGS: 397 13:13:20 -290.969199 9.639822 BFGS: 398 13:13:22 -291.584994 9.497455 BFGS: 399 13:13:23 -292.167588 9.340523 BFGS: 400 13:13:24 -292.738095 9.176859 BFGS: 401 13:13:25 -293.311376 9.008981 BFGS: 402 13:13:26 -293.898050 8.826397 BFGS: 403 13:13:27 -294.505597 8.634764 BFGS: 404 13:13:28 -295.144815 8.418937 BFGS: 405 13:13:29 -295.827000 8.173266 BFGS: 406 13:13:31 -296.568068 7.882199 BFGS: 407 13:13:32 -297.385278 7.522750 BFGS: 408 13:13:33 -298.310819 7.054264 BFGS: 409 13:13:34 -299.258774 6.507646 BFGS: 410 13:13:35 -300.173845 5.903561 BFGS: 411 13:13:36 -301.081979 5.243163 BFGS: 412 13:13:37 -302.005192 4.747456 BFGS: 413 13:13:38 -302.823056 4.856616 BFGS: 414 13:13:39 -303.514412 4.934730 BFGS: 415 13:13:41 -304.115604 4.952685 BFGS: 416 13:13:42 -304.643525 4.867977 BFGS: 417 13:13:43 -305.093362 4.678098 BFGS: 418 13:13:44 -305.470148 4.336460 BFGS: 419 13:13:45 -305.782806 4.503801 BFGS: 420 13:13:46 -306.016051 4.668378 BFGS: 421 13:13:47 -306.359373 4.422830 BFGS: 422 13:13:48 -306.627724 3.816536 BFGS: 423 13:13:50 -306.825971 3.366647 BFGS: 424 13:13:51 -306.984567 3.345058 BFGS: 425 13:13:52 -307.105963 3.324327 BFGS: 426 13:13:53 -307.187439 3.319250 BFGS: 427 13:13:54 -307.228994 3.336783 BFGS: 428 13:13:55 -307.267767 3.392998 BFGS: 429 13:13:56 -307.338077 3.559584 BFGS: 430 13:13:57 -307.414067 3.789849 BFGS: 431 13:13:58 -307.500458 4.056506 BFGS: 432 13:13:59 -307.589845 4.290252 BFGS: 433 13:14:00 -307.663031 4.361123 BFGS: 434 13:14:01 -307.770884 4.397452 BFGS: 435 13:14:03 -307.937514 4.457305 BFGS: 436 13:14:04 -308.148363 4.532012 BFGS: 437 13:14:05 -308.396280 5.131845 BFGS: 438 13:14:06 -308.677564 5.637664 BFGS: 439 13:14:07 -308.989408 6.035189 BFGS: 440 13:14:08 -309.331467 6.339248 BFGS: 441 13:14:09 -309.701965 6.565682 BFGS: 442 13:14:10 -310.101753 6.701312 BFGS: 443 13:14:11 -310.525999 6.757510 BFGS: 444 13:14:12 -310.975661 6.716285 BFGS: 445 13:14:13 -311.450093 6.575991 BFGS: 446 13:14:15 -311.939435 6.330715 BFGS: 447 13:14:16 -312.454466 5.955147 BFGS: 448 13:14:17 -312.980576 5.429378 BFGS: 449 13:14:18 -313.528186 4.704941 BFGS: 450 13:14:19 -313.985696 3.898865 BFGS: 451 13:14:21 -314.363973 3.087597 BFGS: 452 13:14:22 -314.649786 2.257458 BFGS: 453 13:14:23 -314.881481 1.570105 BFGS: 454 13:14:24 -315.038511 1.048830 BFGS: 455 13:14:25 -315.138639 0.764030 BFGS: 456 13:14:26 -315.165815 0.656514 BFGS: 457 13:14:27 -315.173295 0.751161 BFGS: 458 13:14:29 -315.174940 0.880791 BFGS: 459 13:14:30 -315.175482 0.937621 BFGS: 460 13:14:31 -315.175818 0.928850 BFGS: 461 13:14:32 -315.175945 0.920353 BFGS: 462 13:14:33 -315.176008 0.910838 BFGS: 463 13:14:34 -315.176061 0.913268 BFGS: 464 13:14:35 -315.176105 0.922381 BFGS: 465 13:14:37 -315.176130 0.932048 BFGS: 466 13:14:38 -315.176142 0.936932 BFGS: 467 13:14:39 -315.176148 0.938820 BFGS: 468 13:14:40 -315.176150 0.939148 BFGS: 469 13:14:41 -315.176152 0.939013 BFGS: 470 13:14:42 -315.176152 0.938838 BFGS: 471 13:14:44 -315.176152 0.938722 BFGS: 472 13:14:45 -315.176153 0.938743 BFGS: 473 13:14:46 -315.176153 0.938868 BFGS: 474 13:14:47 -315.176153 0.938932 BFGS: 475 13:14:48 -315.176153 0.939238 BFGS: 476 13:14:49 -315.176153 0.939584 BFGS: 477 13:14:50 -315.176153 0.940271 BFGS: 478 13:14:51 -315.176155 0.941323 BFGS: 479 13:14:52 -315.176158 0.943062 BFGS: 480 13:14:54 -315.176167 0.945801 BFGS: 481 13:14:55 -315.176191 0.950097 BFGS: 482 13:14:56 -315.176253 0.956615 BFGS: 483 13:14:57 -315.176415 0.966030 BFGS: 484 13:14:58 -315.176836 0.978225 BFGS: 485 13:14:59 -315.177918 0.989902 BFGS: 486 13:15:00 -315.180617 0.987918 BFGS: 487 13:15:01 -315.186870 0.934787 BFGS: 488 13:15:03 -315.198991 0.756244 BFGS: 489 13:15:04 -315.214881 0.414762 BFGS: 490 13:15:05 -315.225336 0.236790 BFGS: 491 13:15:06 -315.228028 0.131465 BFGS: 492 13:15:07 -315.228241 0.138763 BFGS: 493 13:15:08 -315.228256 0.139741 BFGS: 494 13:15:09 -315.228261 0.140099 BFGS: 495 13:15:11 -315.228262 0.139915 BFGS: 496 13:15:12 -315.228271 0.137707 BFGS: 497 13:15:13 -315.228284 0.135496 BFGS: 498 13:15:14 -315.228329 0.130254 BFGS: 499 13:15:15 -315.228433 0.121832 BFGS: 500 13:15:16 -315.228707 0.119882 BFGS: 501 13:15:17 -315.229353 0.165219 BFGS: 502 13:15:18 -315.230715 0.216586 BFGS: 503 13:15:20 -315.232821 0.219656 BFGS: 504 13:15:21 -315.234626 0.134377 BFGS: 505 13:15:22 -315.235248 0.038273 BFGS: 506 13:15:23 -315.235323 0.003368 BFGS: 507 13:15:24 -315.235326 0.000310 BFGS: 508 13:15:25 -315.235326 0.000029 BFGS: 509 13:15:27 -315.235326 0.000004 BFGS: 510 13:15:28 -315.235326 0.000001 BFGS: 511 13:15:29 -315.235326 0.000000 BFGS: 512 13:15:30 -315.235326 0.000000 BFGS: 513 13:15:31 -315.235326 0.000000 Minimization converged after 513 steps. Maximum force component: 7.0062292496923305e-09 eV/Angstrom Maximum stress component: 5.746543253471037e-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. 0.13279487] [0.5 0.5 0.13279487] [0. 0.5 0.63279487] [0.5 0. 0.63279487] [0.75 0.25 0.98927416] [0.25 0.75 0.98927416] [0.25 0.25 0.98927416] [0.75 0.75 0.98927416] [0.75 0.75 0.48927416] [0.25 0.25 0.48927416] [0.25 0.75 0.48927416] [0.75 0.25 0.48927416] [0.62297461 0.12297461 0.81208855] [0.37702539 0.87702539 0.81208855] [0.12297461 0.37702539 0.81208855] [0.87702539 0.62297461 0.81208855] [0.62297461 0.62297461 0.31208855] [0.37702539 0.37702539 0.31208855] [0.12297461 0.87702539 0.31208855] [0.87702539 0.12297461 0.31208855] [0.12297461 0.62297461 0.81208855] [0.87702539 0.37702539 0.81208855] [0.62297461 0.87702539 0.81208855] [0.37702539 0.12297461 0.81208855] [0.12297461 0.12297461 0.31208855] [0.87702539 0.87702539 0.31208855] [0.62297461 0.37702539 0.31208855] [0.37702539 0.62297461 0.31208855] [0. 0. 0.71234201] [0.5 0.5 0.71234201] [0. 0.5 0.21234201] [0.5 0. 0.21234201]] cellpar = Cell([4.560997120435111, 4.560997120466174, 4.317245044460148]) forces = [[ 0.00000000e+00 0.00000000e+00 -7.00622925e-09] [ 0.00000000e+00 0.00000000e+00 -7.00622925e-09] [ 0.00000000e+00 0.00000000e+00 -7.00622925e-09] [ 0.00000000e+00 0.00000000e+00 -7.00622925e-09] [ 1.18735669e-09 5.70478151e-10 5.20447436e-10] [-1.18735669e-09 -5.70478151e-10 5.20447436e-10] [ 1.18735669e-09 -5.70478151e-10 5.20447436e-10] [-1.18735669e-09 5.70478151e-10 5.20447436e-10] [ 1.18735669e-09 5.70478151e-10 5.20447436e-10] [-1.18735669e-09 -5.70478151e-10 5.20447436e-10] [ 1.18735669e-09 -5.70478151e-10 5.20447436e-10] [-1.18735669e-09 5.70478151e-10 5.20447436e-10] [ 5.09517608e-09 1.41373382e-09 8.04699512e-10] [-5.09517608e-09 -1.41373382e-09 8.04699512e-10] [ 5.09517608e-09 -1.41373382e-09 8.04699512e-10] [-5.09517608e-09 1.41373382e-09 8.04699512e-10] [ 5.09517608e-09 1.41373382e-09 8.04699512e-10] [-5.09517608e-09 -1.41373382e-09 8.04699512e-10] [ 5.09517608e-09 -1.41373382e-09 8.04699512e-10] [-5.09517608e-09 1.41373382e-09 8.04699512e-10] [ 2.35658418e-09 9.46424878e-10 -9.49127448e-10] [-2.35658418e-09 -9.46424878e-10 -9.49127448e-10] [ 2.35658418e-09 -9.46424878e-10 -9.49127448e-10] [-2.35658418e-09 9.46424878e-10 -9.49127448e-10] [ 2.35658418e-09 9.46424878e-10 -9.49127448e-10] [-2.35658418e-09 -9.46424878e-10 -9.49127448e-10] [ 2.35658418e-09 -9.46424878e-10 -9.49127448e-10] [-2.35658418e-09 9.46424878e-10 -9.49127448e-10] [ 0.00000000e+00 0.00000000e+00 6.25419343e-09] [ 0.00000000e+00 0.00000000e+00 6.25419343e-09] [ 0.00000000e+00 0.00000000e+00 6.25419343e-09] [ 0.00000000e+00 0.00000000e+00 6.25419343e-09]] stress = [-5.74654325e-10 -3.33591727e-10 -4.13212788e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.851103927769445 =============================================== 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.