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 17:06:10 -46.046510 6.0601 BFGS: 1 17:06:10 -48.208439 2.4521 BFGS: 2 17:06:11 -48.981717 0.7972 BFGS: 3 17:06:11 -49.086675 0.2827 BFGS: 4 17:06:11 -49.098303 0.3335 BFGS: 5 17:06:11 -49.106700 0.3630 BFGS: 6 17:06:11 -49.129931 0.4309 BFGS: 7 17:06:11 -49.161527 0.4839 BFGS: 8 17:06:11 -49.194827 0.5372 BFGS: 9 17:06:11 -49.230135 0.6108 BFGS: 10 17:06:11 -49.266893 0.6719 BFGS: 11 17:06:11 -49.304813 0.7241 BFGS: 12 17:06:11 -49.343616 0.7715 BFGS: 13 17:06:11 -49.382628 0.8154 BFGS: 14 17:06:11 -49.421815 0.8579 BFGS: 15 17:06:11 -49.461260 0.8989 BFGS: 16 17:06:11 -49.501100 0.9371 BFGS: 17 17:06:11 -49.541265 0.9734 BFGS: 18 17:06:11 -49.581804 1.0080 BFGS: 19 17:06:11 -49.622838 1.0411 BFGS: 20 17:06:11 -49.664451 1.0724 BFGS: 21 17:06:11 -49.706620 1.1023 BFGS: 22 17:06:11 -49.749410 1.1307 BFGS: 23 17:06:11 -49.793123 1.1577 BFGS: 24 17:06:11 -49.837663 1.1833 BFGS: 25 17:06:11 -49.882992 1.2076 BFGS: 26 17:06:11 -49.929159 1.2307 BFGS: 27 17:06:11 -49.976219 1.2525 BFGS: 28 17:06:11 -50.024329 1.2732 BFGS: 29 17:06:11 -50.073588 1.2929 BFGS: 30 17:06:12 -50.123999 1.3114 BFGS: 31 17:06:12 -50.175489 1.3288 BFGS: 32 17:06:12 -50.228102 1.3452 BFGS: 33 17:06:12 -50.281939 1.3584 BFGS: 34 17:06:12 -50.337066 1.3730 BFGS: 35 17:06:12 -50.393459 1.3866 BFGS: 36 17:06:12 -50.451239 1.3994 BFGS: 37 17:06:12 -50.510341 1.4113 BFGS: 38 17:06:12 -50.570865 1.4225 BFGS: 39 17:06:12 -50.632910 1.4329 BFGS: 40 17:06:12 -50.696384 1.4425 BFGS: 41 17:06:12 -50.761324 1.4514 BFGS: 42 17:06:12 -50.827761 1.4596 BFGS: 43 17:06:12 -50.895800 1.4672 BFGS: 44 17:06:12 -50.965553 1.4741 BFGS: 45 17:06:12 -51.036987 1.4800 BFGS: 46 17:06:12 -51.110091 1.4857 BFGS: 47 17:06:12 -51.184859 1.4908 BFGS: 48 17:06:12 -51.261358 1.4944 BFGS: 49 17:06:12 -51.339879 1.4983 BFGS: 50 17:06:12 -51.420241 1.5016 BFGS: 51 17:06:12 -51.502409 1.5044 BFGS: 52 17:06:13 -51.586399 1.5067 BFGS: 53 17:06:13 -51.672242 1.5085 BFGS: 54 17:06:13 -51.760039 1.5099 BFGS: 55 17:06:13 -51.849827 1.5108 BFGS: 56 17:06:13 -51.941793 1.5113 BFGS: 57 17:06:13 -52.035934 1.5112 BFGS: 58 17:06:13 -52.132095 1.5108 BFGS: 59 17:06:13 -52.230308 1.5099 BFGS: 60 17:06:13 -52.330608 1.5086 BFGS: 61 17:06:13 -52.433141 1.5069 BFGS: 62 17:06:13 -52.537923 1.5048 BFGS: 63 17:06:13 -52.644994 1.5016 BFGS: 64 17:06:13 -52.754367 1.4987 BFGS: 65 17:06:13 -52.866003 1.4955 BFGS: 66 17:06:14 -52.980032 1.4918 BFGS: 67 17:06:14 -53.096487 1.4878 BFGS: 68 17:06:14 -53.215322 1.4834 BFGS: 69 17:06:14 -53.336578 1.4786 BFGS: 70 17:06:14 -53.460295 1.4735 BFGS: 71 17:06:14 -53.586654 1.4680 BFGS: 72 17:06:14 -53.715520 1.4835 BFGS: 73 17:06:14 -53.847036 1.5011 BFGS: 74 17:06:15 -53.981433 1.5171 BFGS: 75 17:06:15 -54.118522 1.5334 BFGS: 76 17:06:15 -54.258372 1.5502 BFGS: 77 17:06:15 -54.401144 1.5669 BFGS: 78 17:06:15 -54.546928 1.5858 BFGS: 79 17:06:15 -54.695665 1.6031 BFGS: 80 17:06:15 -54.847376 1.6223 BFGS: 81 17:06:16 -55.002284 1.6401 BFGS: 82 17:06:16 -55.160297 1.6583 BFGS: 83 17:06:16 -55.321483 1.6768 BFGS: 84 17:06:16 -55.485918 1.6956 BFGS: 85 17:06:16 -55.653678 1.7148 BFGS: 86 17:06:16 -55.824846 1.7343 BFGS: 87 17:06:17 -55.999591 1.7542 BFGS: 88 17:06:17 -56.178106 1.7754 BFGS: 89 17:06:17 -56.360318 1.7962 BFGS: 90 17:06:17 -56.546328 1.8174 BFGS: 91 17:06:17 -56.736250 1.8390 BFGS: 92 17:06:18 -56.930503 1.8628 BFGS: 93 17:06:18 -57.129004 1.8856 BFGS: 94 17:06:18 -57.331809 1.9089 BFGS: 95 17:06:19 -57.539080 1.9327 BFGS: 96 17:06:19 -57.750993 1.9571 BFGS: 97 17:06:19 -57.967842 1.9848 BFGS: 98 17:06:19 -58.189860 2.0106 BFGS: 99 17:06:20 -58.417265 2.0385 BFGS: 100 17:06:20 -58.650268 2.0684 BFGS: 101 17:06:20 -58.889307 2.0967 BFGS: 102 17:06:20 -59.134493 2.1258 BFGS: 103 17:06:21 -59.386184 2.1560 BFGS: 104 17:06:21 -59.644785 2.1872 BFGS: 105 17:06:21 -59.910754 2.2196 BFGS: 106 17:06:21 -60.184683 2.2532 BFGS: 107 17:06:21 -60.467088 2.2882 BFGS: 108 17:06:21 -60.758684 2.3259 BFGS: 109 17:06:21 -61.060255 2.3665 BFGS: 110 17:06:21 -61.372435 2.4065 BFGS: 111 17:06:21 -61.696437 2.4511 BFGS: 112 17:06:21 -62.033290 2.4973 BFGS: 113 17:06:22 -62.384550 2.5441 BFGS: 114 17:06:22 -62.751883 2.5937 BFGS: 115 17:06:22 -63.137434 2.6466 BFGS: 116 17:06:22 -63.543694 2.7029 BFGS: 117 17:06:22 -63.973832 2.7640 BFGS: 118 17:06:22 -64.431557 2.8293 BFGS: 119 17:06:22 -64.921522 2.9001 BFGS: 120 17:06:22 -65.449710 2.9776 BFGS: 121 17:06:22 -66.023510 3.0621 BFGS: 122 17:06:22 -66.651882 3.1548 BFGS: 123 17:06:22 -67.346294 3.2588 BFGS: 124 17:06:22 -68.120418 3.3738 BFGS: 125 17:06:22 -68.991333 3.4989 BFGS: 126 17:06:22 -69.976858 3.6315 BFGS: 127 17:06:22 -71.093357 3.7699 BFGS: 128 17:06:23 -72.345763 3.9043 BFGS: 129 17:06:23 -73.707688 4.0164 BFGS: 130 17:06:23 -75.086385 4.0742 BFGS: 131 17:06:23 -76.304718 4.0467 BFGS: 132 17:06:23 -77.227550 3.9484 BFGS: 133 17:06:23 -77.928407 3.8399 BFGS: 134 17:06:23 -78.542142 3.7563 BFGS: 135 17:06:23 -79.135834 3.6920 BFGS: 136 17:06:23 -79.731574 3.6425 BFGS: 137 17:06:23 -80.335857 3.5989 BFGS: 138 17:06:23 -80.948758 3.5569 BFGS: 139 17:06:23 -81.568674 3.5142 BFGS: 140 17:06:23 -82.192389 3.4687 BFGS: 141 17:06:23 -82.816282 3.8068 BFGS: 142 17:06:23 -83.440636 4.2223 BFGS: 143 17:06:23 -84.065128 4.6600 BFGS: 144 17:06:23 -84.690048 5.1191 BFGS: 145 17:06:23 -85.315779 5.5989 BFGS: 146 17:06:23 -85.942872 6.0983 BFGS: 147 17:06:24 -86.572243 6.6162 BFGS: 148 17:06:24 -87.204095 7.1518 BFGS: 149 17:06:24 -87.838420 7.7032 BFGS: 150 17:06:24 -88.473967 8.2692 BFGS: 151 17:06:24 -89.110530 8.8496 BFGS: 152 17:06:24 -89.747826 9.4425 BFGS: 153 17:06:24 -90.385620 10.0460 BFGS: 154 17:06:24 -91.023455 10.6571 BFGS: 155 17:06:24 -91.660444 11.2736 BFGS: 156 17:06:24 -92.295845 11.8870 BFGS: 157 17:06:24 -92.928389 12.4929 BFGS: 158 17:06:24 -93.557475 13.0859 BFGS: 159 17:06:24 -94.182453 13.6570 BFGS: 160 17:06:24 -94.803443 14.2018 BFGS: 161 17:06:24 -95.419115 14.7131 BFGS: 162 17:06:24 -96.029543 15.1881 BFGS: 163 17:06:25 -96.636949 15.6271 BFGS: 164 17:06:25 -97.242969 16.0300 BFGS: 165 17:06:25 -97.848236 16.3956 BFGS: 166 17:06:25 -98.452856 16.7211 BFGS: 167 17:06:25 -99.056213 17.0023 BFGS: 168 17:06:25 -99.657524 17.2346 BFGS: 169 17:06:25 -100.256302 17.4124 BFGS: 170 17:06:25 -100.852061 17.5390 BFGS: 171 17:06:25 -101.444561 17.6113 BFGS: 172 17:06:25 -102.033698 17.6324 BFGS: 173 17:06:25 -102.620325 17.6047 BFGS: 174 17:06:25 -103.200049 17.5326 BFGS: 175 17:06:25 -103.771581 17.4231 BFGS: 176 17:06:26 -104.335919 17.2813 BFGS: 177 17:06:26 -104.894252 17.1124 BFGS: 178 17:06:26 -105.448033 16.9192 BFGS: 179 17:06:26 -105.999391 16.7092 BFGS: 180 17:06:26 -106.550462 16.4836 BFGS: 181 17:06:26 -107.102985 16.2431 BFGS: 182 17:06:26 -107.659326 15.9943 BFGS: 183 17:06:26 -108.221001 15.7383 BFGS: 184 17:06:27 -108.789511 15.4754 BFGS: 185 17:06:27 -109.364179 15.2081 BFGS: 186 17:06:27 -109.921724 14.9116 BFGS: 187 17:06:27 -110.410396 14.7739 BFGS: 188 17:06:27 -110.965688 14.4370 BFGS: 189 17:06:28 -111.525716 14.1899 BFGS: 190 17:06:28 -112.092425 13.9224 BFGS: 191 17:06:28 -112.664698 13.6527 BFGS: 192 17:06:28 -113.241875 13.3791 BFGS: 193 17:06:28 -113.823178 13.1033 BFGS: 194 17:06:28 -114.407700 12.8299 BFGS: 195 17:06:28 -114.994882 12.5627 BFGS: 196 17:06:29 -115.583248 12.3072 BFGS: 197 17:06:29 -116.173507 12.0646 BFGS: 198 17:06:29 -116.765218 11.8372 BFGS: 199 17:06:29 -117.357923 11.6276 BFGS: 200 17:06:30 -117.952104 11.4405 BFGS: 201 17:06:30 -118.547955 11.2699 BFGS: 202 17:06:30 -119.143990 11.1253 BFGS: 203 17:06:30 -119.740666 11.0022 BFGS: 204 17:06:30 -120.338319 10.9024 BFGS: 205 17:06:31 -120.936331 10.8259 BFGS: 206 17:06:31 -121.534550 10.7733 BFGS: 207 17:06:31 -122.133438 10.7446 BFGS: 208 17:06:31 -122.734276 10.7391 BFGS: 209 17:06:31 -123.338419 10.7548 BFGS: 210 17:06:32 -123.948328 10.7899 BFGS: 211 17:06:32 -124.559853 10.8403 BFGS: 212 17:06:32 -125.173132 10.9055 BFGS: 213 17:06:32 -125.790043 10.9840 BFGS: 214 17:06:32 -126.410566 11.0747 BFGS: 215 17:06:32 -127.036111 11.1740 BFGS: 216 17:06:33 -127.669081 11.2805 BFGS: 217 17:06:33 -128.311945 11.3912 BFGS: 218 17:06:33 -128.965179 11.5032 BFGS: 219 17:06:33 -129.629806 11.6163 BFGS: 220 17:06:34 -130.308623 11.7250 BFGS: 221 17:06:34 -131.004741 11.8310 BFGS: 222 17:06:34 -131.720570 11.9318 BFGS: 223 17:06:34 -132.459467 12.0251 BFGS: 224 17:06:34 -133.224643 12.1094 BFGS: 225 17:06:35 -134.019725 12.1825 BFGS: 226 17:06:35 -134.848051 12.2475 BFGS: 227 17:06:35 -135.711708 12.2951 BFGS: 228 17:06:36 -136.613424 12.3313 BFGS: 229 17:06:36 -137.555345 12.3484 BFGS: 230 17:06:36 -138.537322 12.3551 BFGS: 231 17:06:37 -139.560492 12.3432 BFGS: 232 17:06:37 -140.624704 12.3189 BFGS: 233 17:06:37 -141.728585 12.2754 BFGS: 234 17:06:38 -142.869181 12.2193 BFGS: 235 17:06:38 -144.043698 12.1436 BFGS: 236 17:06:38 -145.248566 12.0538 BFGS: 237 17:06:38 -146.478506 11.9479 BFGS: 238 17:06:39 -147.727323 11.8273 BFGS: 239 17:06:39 -148.989315 11.6928 BFGS: 240 17:06:39 -150.257104 11.5442 BFGS: 241 17:06:40 -151.523579 11.3858 BFGS: 242 17:06:40 -152.781341 11.2184 BFGS: 243 17:06:40 -154.030394 11.0474 BFGS: 244 17:06:41 -155.271082 10.8755 BFGS: 245 17:06:41 -156.501977 10.7026 BFGS: 246 17:06:41 -157.719275 10.5313 BFGS: 247 17:06:41 -158.919006 10.3630 BFGS: 248 17:06:41 -160.072925 10.2030 BFGS: 249 17:06:42 -161.161319 10.0581 BFGS: 250 17:06:42 -162.190465 9.9326 BFGS: 251 17:06:42 -163.167443 9.8299 BFGS: 252 17:06:43 -164.099764 9.7483 BFGS: 253 17:06:43 -164.995260 9.6898 BFGS: 254 17:06:43 -165.860404 9.6527 BFGS: 255 17:06:43 -166.701396 9.6358 BFGS: 256 17:06:43 -167.523412 9.6385 BFGS: 257 17:06:44 -168.330727 9.6573 BFGS: 258 17:06:44 -169.126971 9.6903 BFGS: 259 17:06:44 -169.914910 9.7354 BFGS: 260 17:06:45 -170.696158 9.7924 BFGS: 261 17:06:45 -171.472364 9.8580 BFGS: 262 17:06:45 -172.244664 9.9329 BFGS: 263 17:06:46 -173.013837 10.0165 BFGS: 264 17:06:46 -173.780068 10.1047 BFGS: 265 17:06:46 -174.543982 10.1984 BFGS: 266 17:06:47 -175.305788 10.2969 BFGS: 267 17:06:47 -176.065745 10.3993 BFGS: 268 17:06:47 -176.823333 10.5042 BFGS: 269 17:06:47 -177.578713 10.6151 BFGS: 270 17:06:48 -178.332178 10.7306 BFGS: 271 17:06:48 -179.083575 10.8506 BFGS: 272 17:06:49 -179.832116 10.9728 BFGS: 273 17:06:49 -180.577573 11.0994 BFGS: 274 17:06:49 -181.319719 11.2297 BFGS: 275 17:06:50 -182.058811 11.3659 BFGS: 276 17:06:50 -182.794797 11.5073 BFGS: 277 17:06:50 -183.527436 11.6539 BFGS: 278 17:06:51 -184.256483 11.8058 BFGS: 279 17:06:51 -184.982314 11.9630 BFGS: 280 17:06:52 -185.702122 12.1241 BFGS: 281 17:06:52 -186.418018 12.2920 BFGS: 282 17:06:52 -187.129958 12.4644 BFGS: 283 17:06:52 -187.838222 12.6419 BFGS: 284 17:06:52 -188.542312 12.8237 BFGS: 285 17:06:52 -189.242437 13.0097 BFGS: 286 17:06:52 -189.938914 13.1995 BFGS: 287 17:06:53 -190.631935 13.3924 BFGS: 288 17:06:53 -191.321792 13.5873 BFGS: 289 17:06:53 -192.008406 13.7848 BFGS: 290 17:06:53 -192.691979 13.9838 BFGS: 291 17:06:54 -193.373155 14.1832 BFGS: 292 17:06:54 -194.052364 14.3830 BFGS: 293 17:06:55 -194.729769 14.5823 BFGS: 294 17:06:55 -195.406131 14.7820 BFGS: 295 17:06:56 -196.080672 14.9792 BFGS: 296 17:06:56 -196.754964 15.1747 BFGS: 297 17:06:56 -197.429588 15.3666 BFGS: 298 17:06:56 -198.105526 15.5580 BFGS: 299 17:06:57 -198.782957 15.7458 BFGS: 300 17:06:57 -199.462270 15.9307 BFGS: 301 17:06:57 -200.144100 16.1112 BFGS: 302 17:06:57 -200.828422 16.2880 BFGS: 303 17:06:57 -201.516191 16.4603 BFGS: 304 17:06:58 -202.208440 16.6278 BFGS: 305 17:06:58 -202.905303 16.7902 BFGS: 306 17:06:58 -203.608321 16.9473 BFGS: 307 17:06:59 -204.318193 17.0983 BFGS: 308 17:06:59 -205.035604 17.2432 BFGS: 309 17:06:59 -205.761939 17.3816 BFGS: 310 17:06:59 -206.497426 17.5129 BFGS: 311 17:07:00 -207.243203 17.6369 BFGS: 312 17:07:00 -208.000026 17.7530 BFGS: 313 17:07:00 -208.768608 17.8604 BFGS: 314 17:07:01 -209.549515 17.9585 BFGS: 315 17:07:01 -210.343378 18.0469 BFGS: 316 17:07:01 -211.150673 18.1230 BFGS: 317 17:07:02 -211.970646 18.1859 BFGS: 318 17:07:02 -212.803486 18.2339 BFGS: 319 17:07:02 -213.647898 18.2634 BFGS: 320 17:07:03 -214.501314 18.2703 BFGS: 321 17:07:03 -215.361460 18.2497 BFGS: 322 17:07:03 -216.226640 18.1966 BFGS: 323 17:07:04 -217.097705 18.1059 BFGS: 324 17:07:04 -217.978793 17.9760 BFGS: 325 17:07:04 -218.878296 17.8038 BFGS: 326 17:07:05 -219.808178 17.5814 BFGS: 327 17:07:05 -220.782578 17.3007 BFGS: 328 17:07:05 -221.818211 16.9373 BFGS: 329 17:07:05 -222.938916 16.4459 BFGS: 330 17:07:05 -224.186085 15.7220 BFGS: 331 17:07:05 -225.677384 14.4632 BFGS: 332 17:07:05 -226.891723 12.9546 BFGS: 333 17:07:05 -227.912085 11.6379 BFGS: 334 17:07:05 -228.723476 10.7819 BFGS: 335 17:07:06 -229.403099 10.1462 BFGS: 336 17:07:06 -230.029748 9.6663 BFGS: 337 17:07:06 -230.620739 9.2455 BFGS: 338 17:07:06 -231.183289 8.8794 BFGS: 339 17:07:06 -231.732364 8.5343 BFGS: 340 17:07:06 -232.270495 8.2062 BFGS: 341 17:07:06 -232.795092 7.8928 BFGS: 342 17:07:06 -233.308853 7.5923 BFGS: 343 17:07:06 -233.803690 7.3114 BFGS: 344 17:07:07 -234.261635 7.0624 BFGS: 345 17:07:07 -234.688570 6.8454 BFGS: 346 17:07:07 -235.090051 6.6619 BFGS: 347 17:07:07 -235.470795 6.5111 BFGS: 348 17:07:07 -235.835225 6.3926 BFGS: 349 17:07:08 -236.187547 6.3076 BFGS: 350 17:07:08 -236.530852 6.2539 BFGS: 351 17:07:08 -236.868948 6.2310 BFGS: 352 17:07:08 -237.203871 6.2542 BFGS: 353 17:07:08 -237.537864 6.2877 BFGS: 354 17:07:08 -237.871887 6.3276 BFGS: 355 17:07:08 -238.207329 6.4067 BFGS: 356 17:07:09 -238.545280 6.5040 BFGS: 357 17:07:09 -238.885658 6.6162 BFGS: 358 17:07:09 -239.228348 6.7393 BFGS: 359 17:07:09 -239.572505 6.8690 BFGS: 360 17:07:09 -239.916606 7.0020 BFGS: 361 17:07:09 -240.258830 7.1325 BFGS: 362 17:07:09 -240.598322 7.2564 BFGS: 363 17:07:10 -240.931367 7.3704 BFGS: 364 17:07:10 -241.255554 7.4696 BFGS: 365 17:07:10 -241.567792 7.5510 BFGS: 366 17:07:10 -241.865278 7.6132 BFGS: 367 17:07:10 -242.144895 7.6568 BFGS: 368 17:07:10 -242.403744 7.6792 BFGS: 369 17:07:10 -242.639982 7.6842 BFGS: 370 17:07:11 -242.852501 7.6759 BFGS: 371 17:07:11 -243.040558 7.6606 BFGS: 372 17:07:11 -243.205522 7.6439 BFGS: 373 17:07:11 -243.349750 7.6322 BFGS: 374 17:07:11 -243.476768 7.6318 BFGS: 375 17:07:11 -243.592357 7.6444 BFGS: 376 17:07:11 -243.702242 7.6729 BFGS: 377 17:07:12 -243.812874 7.7154 BFGS: 378 17:07:12 -243.930275 7.7687 BFGS: 379 17:07:12 -244.058924 7.8308 BFGS: 380 17:07:13 -244.201036 7.8987 BFGS: 381 17:07:13 -244.357265 7.9719 BFGS: 382 17:07:13 -244.527839 8.0490 BFGS: 383 17:07:13 -244.711857 8.1290 BFGS: 384 17:07:14 -244.907941 8.2102 BFGS: 385 17:07:14 -245.114610 8.2911 BFGS: 386 17:07:14 -245.330402 8.3706 BFGS: 387 17:07:14 -245.553938 8.4473 BFGS: 388 17:07:14 -245.783942 8.5205 BFGS: 389 17:07:14 -246.019240 8.5893 BFGS: 390 17:07:14 -246.258086 8.6520 BFGS: 391 17:07:14 -246.500478 8.7098 BFGS: 392 17:07:14 -246.745542 8.7884 BFGS: 393 17:07:14 -246.990818 8.9257 BFGS: 394 17:07:14 -247.234532 9.0618 BFGS: 395 17:07:14 -247.480148 9.1940 BFGS: 396 17:07:15 -247.723155 9.3226 BFGS: 397 17:07:15 -247.967913 9.4478 BFGS: 398 17:07:15 -248.217583 9.5617 BFGS: 399 17:07:15 -248.499245 9.6808 BFGS: 400 17:07:15 -248.762609 9.7892 BFGS: 401 17:07:15 -249.030421 9.8928 BFGS: 402 17:07:15 -249.306448 9.9804 BFGS: 403 17:07:15 -249.834710 9.9319 BFGS: 404 17:07:15 -250.196456 9.9512 BFGS: 405 17:07:15 -250.513181 10.0228 BFGS: 406 17:07:15 -250.844407 10.0826 BFGS: 407 17:07:15 -251.177162 10.1433 BFGS: 408 17:07:16 -251.512150 10.1978 BFGS: 409 17:07:16 -251.850529 10.2439 BFGS: 410 17:07:16 -252.194450 10.2761 BFGS: 411 17:07:16 -252.548339 10.2884 BFGS: 412 17:07:16 -252.912692 10.2803 BFGS: 413 17:07:16 -253.297028 10.2314 BFGS: 414 17:07:16 -253.719381 10.1146 BFGS: 415 17:07:16 -254.199290 9.8943 BFGS: 416 17:07:16 -254.708825 9.6103 BFGS: 417 17:07:16 -255.160157 9.4424 BFGS: 418 17:07:16 -255.581636 9.3648 BFGS: 419 17:07:16 -255.970623 9.3091 BFGS: 420 17:07:16 -256.336342 9.2682 BFGS: 421 17:07:17 -256.683879 9.2398 BFGS: 422 17:07:17 -257.023041 9.2234 BFGS: 423 17:07:17 -257.359355 9.2167 BFGS: 424 17:07:17 -257.694339 9.2182 BFGS: 425 17:07:17 -258.021692 9.2262 BFGS: 426 17:07:17 -258.342741 9.2377 BFGS: 427 17:07:17 -258.661036 9.2510 BFGS: 428 17:07:17 -258.977603 9.2638 BFGS: 429 17:07:17 -259.296139 9.2724 BFGS: 430 17:07:17 -259.618853 9.2750 BFGS: 431 17:07:18 -259.947513 9.2685 BFGS: 432 17:07:18 -260.283013 9.2514 BFGS: 433 17:07:18 -260.625392 9.2229 BFGS: 434 17:07:18 -260.961122 9.1846 BFGS: 435 17:07:18 -261.292726 9.1367 BFGS: 436 17:07:18 -261.622732 9.0788 BFGS: 437 17:07:18 -261.953675 9.0135 BFGS: 438 17:07:18 -262.291593 8.9415 BFGS: 439 17:07:18 -262.642653 8.8667 BFGS: 440 17:07:18 -263.020163 8.7953 BFGS: 441 17:07:18 -263.449242 8.7386 BFGS: 442 17:07:18 -263.918740 8.7285 BFGS: 443 17:07:19 -264.420374 8.7904 BFGS: 444 17:07:19 -265.022680 8.9478 BFGS: 445 17:07:19 -265.800024 9.2349 BFGS: 446 17:07:19 -266.757541 9.6646 BFGS: 447 17:07:19 -267.311482 10.0719 BFGS: 448 17:07:19 -267.822958 10.2567 BFGS: 449 17:07:19 -268.356541 10.4671 BFGS: 450 17:07:19 -268.901156 10.6207 BFGS: 451 17:07:19 -269.468203 10.7674 BFGS: 452 17:07:19 -270.051520 10.8954 BFGS: 453 17:07:19 -270.656054 11.0203 BFGS: 454 17:07:19 -271.280333 11.1384 BFGS: 455 17:07:19 -271.923243 11.2545 BFGS: 456 17:07:20 -272.539010 11.3627 BFGS: 457 17:07:20 -273.131462 11.4665 BFGS: 458 17:07:20 -273.709190 11.5657 BFGS: 459 17:07:20 -274.272420 11.6611 BFGS: 460 17:07:20 -274.825805 11.7527 BFGS: 461 17:07:20 -275.371488 11.8421 BFGS: 462 17:07:20 -275.913004 11.9288 BFGS: 463 17:07:20 -276.448747 12.0108 BFGS: 464 17:07:20 -276.981900 12.0904 BFGS: 465 17:07:20 -277.514234 12.1661 BFGS: 466 17:07:20 -278.043093 12.2361 BFGS: 467 17:07:20 -278.570477 12.3024 BFGS: 468 17:07:21 -279.095560 12.3652 BFGS: 469 17:07:21 -279.619250 12.4221 BFGS: 470 17:07:21 -280.144292 12.4756 BFGS: 471 17:07:21 -280.670882 12.5263 BFGS: 472 17:07:21 -281.200180 12.5723 BFGS: 473 17:07:21 -281.730207 12.6145 BFGS: 474 17:07:21 -282.262711 12.6518 BFGS: 475 17:07:21 -282.795016 12.6863 BFGS: 476 17:07:21 -283.336052 12.7186 BFGS: 477 17:07:21 -283.879351 12.7483 BFGS: 478 17:07:21 -284.433081 12.7744 BFGS: 479 17:07:21 -284.988877 12.7991 BFGS: 480 17:07:22 -285.554224 12.8174 BFGS: 481 17:07:22 -286.121142 12.8363 BFGS: 482 17:07:22 -286.704449 12.8477 BFGS: 483 17:07:22 -287.286322 12.8604 BFGS: 484 17:07:22 -287.886312 12.8628 BFGS: 485 17:07:22 -288.481254 12.8681 BFGS: 486 17:07:22 -289.095919 12.8629 BFGS: 487 17:07:22 -289.709105 12.8606 BFGS: 488 17:07:22 -290.343726 12.8487 BFGS: 489 17:07:22 -290.980021 12.8372 BFGS: 490 17:07:22 -291.634760 12.8173 BFGS: 491 17:07:22 -292.295378 12.7938 BFGS: 492 17:07:23 -292.969937 12.7603 BFGS: 493 17:07:23 -293.651125 12.7245 BFGS: 494 17:07:23 -294.348248 12.6806 BFGS: 495 17:07:23 -295.055816 12.6326 BFGS: 496 17:07:23 -295.776482 12.5792 BFGS: 497 17:07:23 -296.509072 12.7749 BFGS: 498 17:07:23 -297.258332 12.9715 BFGS: 499 17:07:23 -298.020469 13.1626 BFGS: 500 17:07:23 -298.800213 13.3487 BFGS: 501 17:07:23 -299.594140 13.5314 BFGS: 502 17:07:23 -300.406612 13.7009 BFGS: 503 17:07:24 -301.234583 14.0696 BFGS: 504 17:07:24 -302.084150 14.5351 BFGS: 505 17:07:24 -302.951362 15.0089 BFGS: 506 17:07:24 -303.842049 15.4942 BFGS: 507 17:07:24 -304.754429 15.9885 BFGS: 508 17:07:24 -305.695112 16.4832 BFGS: 509 17:07:24 -306.660155 16.9857 BFGS: 510 17:07:24 -307.658231 17.4967 BFGS: 511 17:07:24 -308.685436 18.0160 BFGS: 512 17:07:24 -309.756301 18.5368 BFGS: 513 17:07:25 -310.862382 19.0562 BFGS: 514 17:07:25 -312.023251 19.5739 BFGS: 515 17:07:25 -313.232237 20.0746 BFGS: 516 17:07:25 -314.508999 20.5677 BFGS: 517 17:07:25 -315.857076 21.0323 BFGS: 518 17:07:25 -317.286398 21.4695 BFGS: 519 17:07:25 -318.839437 21.8630 BFGS: 520 17:07:25 -320.494787 22.1996 BFGS: 521 17:07:25 -322.397512 22.4472 BFGS: 522 17:07:25 -324.443974 22.5526 BFGS: 523 17:07:25 -326.800043 22.4267 BFGS: 524 17:07:26 -329.124268 21.9899 BFGS: 525 17:07:26 -331.346965 21.2525 BFGS: 526 17:07:26 -333.091396 20.3168 BFGS: 527 17:07:26 -335.374455 18.8188 BFGS: 528 17:07:26 -336.895724 17.4325 BFGS: 529 17:07:26 -338.969769 15.2987 BFGS: 530 17:07:26 -340.425953 13.3599 BFGS: 531 17:07:26 -341.444694 11.9014 BFGS: 532 17:07:26 -342.252318 10.5481 BFGS: 533 17:07:26 -342.911652 9.3888 BFGS: 534 17:07:26 -343.470061 8.3205 BFGS: 535 17:07:27 -343.954786 7.3550 BFGS: 536 17:07:27 -344.382868 6.4728 BFGS: 537 17:07:27 -344.766749 5.6540 BFGS: 538 17:07:27 -345.115075 4.9082 BFGS: 539 17:07:27 -345.433845 4.2058 BFGS: 540 17:07:27 -345.727480 3.5543 BFGS: 541 17:07:27 -345.999697 3.1030 BFGS: 542 17:07:27 -346.252464 3.2231 BFGS: 543 17:07:27 -346.486998 3.3516 BFGS: 544 17:07:27 -346.704086 3.4864 BFGS: 545 17:07:27 -346.903687 3.6235 BFGS: 546 17:07:27 -347.085335 3.7615 BFGS: 547 17:07:28 -347.248675 3.8938 BFGS: 548 17:07:28 -347.393217 4.0183 BFGS: 549 17:07:28 -347.519948 4.1304 BFGS: 550 17:07:28 -347.627686 4.2197 BFGS: 551 17:07:28 -347.720619 4.2731 BFGS: 552 17:07:28 -347.810062 4.2868 BFGS: 553 17:07:28 -347.905812 4.2517 BFGS: 554 17:07:28 -348.016916 4.1580 BFGS: 555 17:07:28 -348.152545 3.9771 BFGS: 556 17:07:28 -348.322656 3.7186 BFGS: 557 17:07:29 -348.532426 3.5741 BFGS: 558 17:07:29 -348.743857 3.2482 BFGS: 559 17:07:29 -348.918075 2.8304 BFGS: 560 17:07:29 -349.060068 2.4213 BFGS: 561 17:07:29 -349.232878 1.9070 BFGS: 562 17:07:29 -349.461087 1.5428 BFGS: 563 17:07:29 -349.700408 1.5766 BFGS: 564 17:07:29 -349.938157 1.8392 BFGS: 565 17:07:29 -350.162843 1.9759 BFGS: 566 17:07:29 -350.386634 2.0120 BFGS: 567 17:07:29 -350.614126 1.9646 BFGS: 568 17:07:30 -350.867243 1.8180 BFGS: 569 17:07:30 -351.147071 1.6321 BFGS: 570 17:07:30 -351.377236 1.5647 BFGS: 571 17:07:30 -351.590231 1.8009 BFGS: 572 17:07:30 -351.676409 2.0402 BFGS: 573 17:07:30 -351.726368 2.1117 BFGS: 574 17:07:30 -351.773088 2.1712 BFGS: 575 17:07:30 -351.795510 2.2185 BFGS: 576 17:07:30 -351.804159 2.2359 BFGS: 577 17:07:31 -351.815761 2.2571 BFGS: 578 17:07:31 -351.826085 2.2743 BFGS: 579 17:07:31 -351.834022 2.2874 BFGS: 580 17:07:31 -351.842224 2.2979 BFGS: 581 17:07:31 -351.857072 2.3186 BFGS: 582 17:07:31 -351.885665 2.3549 BFGS: 583 17:07:31 -351.938055 2.4063 BFGS: 584 17:07:31 -352.012930 2.4047 BFGS: 585 17:07:31 -352.086980 2.2539 BFGS: 586 17:07:31 -352.124738 2.4630 BFGS: 587 17:07:31 -352.136623 2.4952 BFGS: 588 17:07:32 -352.141406 2.4570 BFGS: 589 17:07:32 -352.144666 2.4034 BFGS: 590 17:07:32 -352.147110 2.3625 BFGS: 591 17:07:32 -352.149159 2.3434 BFGS: 592 17:07:32 -352.151242 2.3418 BFGS: 593 17:07:32 -352.154177 2.3499 BFGS: 594 17:07:32 -352.159829 2.3639 BFGS: 595 17:07:32 -352.172599 2.3791 BFGS: 596 17:07:32 -352.203109 2.3815 BFGS: 597 17:07:32 -352.275639 2.3338 BFGS: 598 17:07:33 -352.420594 2.1845 BFGS: 599 17:07:33 -352.627343 1.9559 BFGS: 600 17:07:33 -352.869238 1.6980 BFGS: 601 17:07:33 -353.105342 1.4599 BFGS: 602 17:07:33 -353.321965 1.2467 BFGS: 603 17:07:33 -353.513070 1.0673 BFGS: 604 17:07:33 -353.673839 0.9214 BFGS: 605 17:07:33 -353.804145 0.7945 BFGS: 606 17:07:33 -353.913713 0.6378 BFGS: 607 17:07:33 -353.999004 0.4155 BFGS: 608 17:07:33 -354.051030 0.2424 BFGS: 609 17:07:34 -354.062682 0.2020 BFGS: 610 17:07:34 -354.067942 0.2803 BFGS: 611 17:07:34 -354.075321 0.2392 BFGS: 612 17:07:34 -354.084468 0.3448 BFGS: 613 17:07:34 -354.096479 0.2358 BFGS: 614 17:07:34 -354.109157 0.1833 BFGS: 615 17:07:34 -354.114891 0.1450 BFGS: 616 17:07:34 -354.117532 0.1401 BFGS: 617 17:07:34 -354.119033 0.0916 BFGS: 618 17:07:34 -354.119993 0.0479 BFGS: 619 17:07:35 -354.120424 0.0335 BFGS: 620 17:07:35 -354.120668 0.0320 BFGS: 621 17:07:35 -354.120815 0.0191 BFGS: 622 17:07:35 -354.120873 0.0134 BFGS: 623 17:07:35 -354.120901 0.0051 BFGS: 624 17:07:35 -354.120907 0.0032 BFGS: 625 17:07:35 -354.120910 0.0026 BFGS: 626 17:07:35 -354.120858 0.0128 BFGS: 627 17:07:35 -354.120912 0.0019 BFGS: 628 17:07:35 -354.120912 0.0010 BFGS: 629 17:07:35 -354.120912 0.0001 BFGS: 630 17:07:35 -354.120912 0.0001 BFGS: 631 17:07:36 -354.120912 0.0000 BFGS: 632 17:07:36 -354.120912 0.0000 BFGS: 633 17:07:36 -354.120912 0.0000 BFGS: 634 17:07:36 -354.120912 0.0000 BFGS: 635 17:07:36 -354.120912 0.0000 BFGS: 636 17:07:36 -354.120912 0.0000 BFGS: 637 17:07:36 -354.120912 0.0000 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 17:07:38 -46.816279 4.6649 BFGS: 1 17:07:38 -49.082540 1.8794 BFGS: 2 17:07:38 -49.645665 2.0881 BFGS: 3 17:07:39 -49.761409 0.4398 BFGS: 4 17:07:39 -49.775297 0.4004 BFGS: 5 17:07:39 -49.788395 0.4308 BFGS: 6 17:07:39 -49.827527 0.8304 BFGS: 7 17:07:39 -49.866914 1.1114 BFGS: 8 17:07:39 -49.909368 1.2984 BFGS: 9 17:07:39 -49.954158 1.4426 BFGS: 10 17:07:40 -50.000641 1.5642 BFGS: 11 17:07:40 -50.048300 1.6735 BFGS: 12 17:07:40 -50.096651 1.7768 BFGS: 13 17:07:40 -50.144925 1.8815 BFGS: 14 17:07:40 -50.193202 1.9867 BFGS: 15 17:07:40 -50.241473 2.0920 BFGS: 16 17:07:40 -50.289662 2.1974 BFGS: 17 17:07:40 -50.337856 2.3016 BFGS: 18 17:07:40 -50.386077 2.4070 BFGS: 19 17:07:40 -50.434324 2.5129 BFGS: 20 17:07:40 -50.482684 2.6170 BFGS: 21 17:07:40 -50.531123 2.7202 BFGS: 22 17:07:40 -50.579658 2.8222 BFGS: 23 17:07:40 -50.628328 2.9232 BFGS: 24 17:07:40 -50.677175 3.0229 BFGS: 25 17:07:40 -50.726245 3.1214 BFGS: 26 17:07:41 -50.775724 3.2184 BFGS: 27 17:07:41 -50.825589 3.3130 BFGS: 28 17:07:41 -50.875836 3.4065 BFGS: 29 17:07:41 -50.926534 3.4982 BFGS: 30 17:07:41 -50.977751 3.5880 BFGS: 31 17:07:41 -51.029560 3.6756 BFGS: 32 17:07:41 -51.082037 3.7611 BFGS: 33 17:07:41 -51.135264 3.8441 BFGS: 34 17:07:41 -51.189328 3.9247 BFGS: 35 17:07:41 -51.244406 4.0027 BFGS: 36 17:07:41 -51.300614 4.0771 BFGS: 37 17:07:41 -51.357981 4.1511 BFGS: 38 17:07:41 -51.416685 4.2202 BFGS: 39 17:07:41 -51.476842 4.2861 BFGS: 40 17:07:42 -51.538460 4.3491 BFGS: 41 17:07:42 -51.601728 4.4086 BFGS: 42 17:07:42 -51.666781 4.4660 BFGS: 43 17:07:42 -51.733696 4.5198 BFGS: 44 17:07:42 -51.802635 4.5719 BFGS: 45 17:07:42 -51.873911 4.6181 BFGS: 46 17:07:42 -51.947496 4.6614 BFGS: 47 17:07:42 -52.023668 4.6994 BFGS: 48 17:07:42 -52.102590 4.7356 BFGS: 49 17:07:42 -52.184360 4.7685 BFGS: 50 17:07:42 -52.269176 4.7978 BFGS: 51 17:07:42 -52.357253 4.8234 BFGS: 52 17:07:42 -52.448816 4.8453 BFGS: 53 17:07:42 -52.544108 4.8634 BFGS: 54 17:07:43 -52.643390 4.8775 BFGS: 55 17:07:43 -52.746946 4.8876 BFGS: 56 17:07:43 -52.855177 4.8953 BFGS: 57 17:07:43 -52.968384 4.8959 BFGS: 58 17:07:43 -53.086909 4.8937 BFGS: 59 17:07:43 -53.211267 4.8855 BFGS: 60 17:07:43 -53.341843 4.8730 BFGS: 61 17:07:43 -53.479138 4.8542 BFGS: 62 17:07:43 -53.623754 4.8310 BFGS: 63 17:07:43 -53.776328 4.8009 BFGS: 64 17:07:43 -53.937491 4.7671 BFGS: 65 17:07:44 -54.108009 4.7272 BFGS: 66 17:07:44 -54.288832 4.6807 BFGS: 67 17:07:44 -54.481106 4.6270 BFGS: 68 17:07:44 -54.686287 4.5644 BFGS: 69 17:07:44 -54.905710 4.4935 BFGS: 70 17:07:44 -55.141236 4.4129 BFGS: 71 17:07:44 -55.395147 4.3214 BFGS: 72 17:07:44 -55.670405 4.2161 BFGS: 73 17:07:44 -55.970458 4.0971 BFGS: 74 17:07:44 -56.299977 3.9613 BFGS: 75 17:07:44 -56.665280 3.8034 BFGS: 76 17:07:44 -57.074310 3.6255 BFGS: 77 17:07:44 -57.538016 3.4209 BFGS: 78 17:07:44 -58.073168 3.1816 BFGS: 79 17:07:45 -58.703740 2.9001 BFGS: 80 17:07:45 -59.467106 2.7099 BFGS: 81 17:07:45 -60.423323 2.8127 BFGS: 82 17:07:45 -61.667456 2.9343 BFGS: 83 17:07:45 -63.330776 3.0615 BFGS: 84 17:07:45 -65.469060 3.1143 BFGS: 85 17:07:45 -67.449928 2.8130 BFGS: 86 17:07:45 -68.062215 2.2831 BFGS: 87 17:07:45 -68.498175 2.2206 BFGS: 88 17:07:45 -68.927257 2.2173 BFGS: 89 17:07:45 -69.321295 2.2048 BFGS: 90 17:07:45 -69.694854 2.1927 BFGS: 91 17:07:45 -70.053048 2.1840 BFGS: 92 17:07:45 -70.399757 2.1759 BFGS: 93 17:07:45 -70.738383 2.1682 BFGS: 94 17:07:45 -71.071749 2.1604 BFGS: 95 17:07:45 -71.401988 2.1750 BFGS: 96 17:07:45 -71.731118 2.4989 BFGS: 97 17:07:45 -72.060232 2.8122 BFGS: 98 17:07:45 -72.390585 3.1133 BFGS: 99 17:07:46 -72.723154 3.4013 BFGS: 100 17:07:46 -73.058533 3.6761 BFGS: 101 17:07:46 -73.397116 3.9368 BFGS: 102 17:07:46 -73.737189 4.1854 BFGS: 103 17:07:46 -74.078091 4.4247 BFGS: 104 17:07:46 -74.419143 4.6619 BFGS: 105 17:07:46 -74.760505 4.8909 BFGS: 106 17:07:46 -75.102112 5.1146 BFGS: 107 17:07:46 -75.444140 5.3324 BFGS: 108 17:07:46 -75.786828 5.5444 BFGS: 109 17:07:46 -76.130190 5.7502 BFGS: 110 17:07:46 -76.474136 5.9480 BFGS: 111 17:07:46 -76.819546 6.1425 BFGS: 112 17:07:46 -77.165803 6.3310 BFGS: 113 17:07:46 -77.514519 6.5162 BFGS: 114 17:07:47 -77.867815 6.7010 BFGS: 115 17:07:47 -78.231322 6.8907 BFGS: 116 17:07:47 -78.616566 7.0980 BFGS: 117 17:07:47 -79.044115 7.3293 BFGS: 118 17:07:47 -79.522196 7.5644 BFGS: 119 17:07:47 -80.041179 7.7717 BFGS: 120 17:07:47 -80.620683 7.9515 BFGS: 121 17:07:47 -81.270871 8.1064 BFGS: 122 17:07:47 -82.004684 8.2283 BFGS: 123 17:07:47 -82.833335 8.3197 BFGS: 124 17:07:47 -83.763612 8.3773 BFGS: 125 17:07:47 -84.794443 8.4312 BFGS: 126 17:07:47 -85.907393 8.5006 BFGS: 127 17:07:47 -87.062186 8.3478 BFGS: 128 17:07:47 -88.163683 8.2233 BFGS: 129 17:07:48 -89.043659 8.0988 BFGS: 130 17:07:48 -89.704508 7.9530 BFGS: 131 17:07:48 -90.224813 7.7858 BFGS: 132 17:07:48 -90.672254 7.5958 BFGS: 133 17:07:48 -91.093251 7.3808 BFGS: 134 17:07:48 -91.508661 7.1443 BFGS: 135 17:07:48 -91.928223 6.8889 BFGS: 136 17:07:48 -92.349753 6.6191 BFGS: 137 17:07:48 -92.783531 6.3317 BFGS: 138 17:07:48 -93.243039 6.0270 BFGS: 139 17:07:48 -93.734939 5.7022 BFGS: 140 17:07:48 -94.270814 5.3601 BFGS: 141 17:07:48 -94.858315 5.0594 BFGS: 142 17:07:48 -95.507908 5.2938 BFGS: 143 17:07:49 -96.229751 5.4117 BFGS: 144 17:07:49 -97.031497 5.3873 BFGS: 145 17:07:49 -97.911556 5.2015 BFGS: 146 17:07:49 -98.859642 4.8706 BFGS: 147 17:07:49 -99.852187 4.4220 BFGS: 148 17:07:49 -100.856706 3.9049 BFGS: 149 17:07:49 -101.843218 3.3849 BFGS: 150 17:07:49 -102.945589 3.4768 BFGS: 151 17:07:49 -104.126043 3.8336 BFGS: 152 17:07:49 -105.059451 4.0591 BFGS: 153 17:07:49 -105.931316 4.2685 BFGS: 154 17:07:49 -106.766044 4.4572 BFGS: 155 17:07:49 -107.556674 4.6265 BFGS: 156 17:07:49 -108.317029 4.7863 BFGS: 157 17:07:49 -109.042500 4.9315 BFGS: 158 17:07:50 -109.744280 5.0674 BFGS: 159 17:07:50 -110.422162 5.1955 BFGS: 160 17:07:50 -111.083456 5.3118 BFGS: 161 17:07:50 -111.730367 5.4232 BFGS: 162 17:07:50 -112.366941 5.5277 BFGS: 163 17:07:50 -112.996602 5.6238 BFGS: 164 17:07:50 -113.620601 5.7129 BFGS: 165 17:07:50 -114.240825 5.7989 BFGS: 166 17:07:50 -114.857947 5.8763 BFGS: 167 17:07:50 -115.473349 5.9476 BFGS: 168 17:07:50 -116.087507 6.0125 BFGS: 169 17:07:50 -116.700087 6.0703 BFGS: 170 17:07:51 -117.310864 6.1204 BFGS: 171 17:07:51 -117.919339 6.1668 BFGS: 172 17:07:51 -118.524632 6.2009 BFGS: 173 17:07:51 -119.126454 6.2245 BFGS: 174 17:07:51 -119.723712 6.2381 BFGS: 175 17:07:51 -120.315809 6.2419 BFGS: 176 17:07:51 -120.901486 6.2347 BFGS: 177 17:07:51 -121.481154 6.2232 BFGS: 178 17:07:51 -122.053443 6.1965 BFGS: 179 17:07:51 -122.619372 6.1619 BFGS: 180 17:07:51 -123.179171 6.1163 BFGS: 181 17:07:51 -123.733092 6.0621 BFGS: 182 17:07:51 -124.281386 6.0005 BFGS: 183 17:07:52 -124.824688 5.9318 BFGS: 184 17:07:52 -125.363679 5.9012 BFGS: 185 17:07:52 -125.899190 5.9285 BFGS: 186 17:07:52 -126.431981 5.9578 BFGS: 187 17:07:52 -126.962409 5.9844 BFGS: 188 17:07:52 -127.491194 6.0111 BFGS: 189 17:07:52 -128.018807 6.0376 BFGS: 190 17:07:52 -128.544481 6.0647 BFGS: 191 17:07:52 -129.059967 6.0788 BFGS: 192 17:07:52 -129.569990 6.1123 BFGS: 193 17:07:52 -130.066705 6.1320 BFGS: 194 17:07:52 -130.562175 6.1740 BFGS: 195 17:07:53 -131.049581 6.2028 BFGS: 196 17:07:53 -131.538451 6.2500 BFGS: 197 17:07:53 -132.021209 6.2832 BFGS: 198 17:07:53 -132.507333 6.3345 BFGS: 199 17:07:53 -132.987935 6.3685 BFGS: 200 17:07:53 -133.473341 6.4248 BFGS: 201 17:07:53 -133.951674 6.4594 BFGS: 202 17:07:53 -134.438481 6.5207 BFGS: 203 17:07:53 -134.914182 6.5427 BFGS: 204 17:07:53 -135.408909 6.6334 BFGS: 205 17:07:53 -135.975558 6.9446 BFGS: 206 17:07:54 -136.468296 6.9714 BFGS: 207 17:07:54 -136.959807 7.0093 BFGS: 208 17:07:54 -137.452138 7.0525 BFGS: 209 17:07:54 -137.946805 7.0958 BFGS: 210 17:07:54 -138.444382 7.1370 BFGS: 211 17:07:54 -138.946398 7.1781 BFGS: 212 17:07:54 -139.453172 7.2211 BFGS: 213 17:07:54 -139.965439 7.2621 BFGS: 214 17:07:54 -140.484558 7.3044 BFGS: 215 17:07:54 -141.010567 7.3473 BFGS: 216 17:07:54 -141.544294 7.3887 BFGS: 217 17:07:55 -142.086145 7.4284 BFGS: 218 17:07:55 -142.637001 7.4677 BFGS: 219 17:07:55 -143.197512 7.5064 BFGS: 220 17:07:55 -143.768466 7.5474 BFGS: 221 17:07:55 -144.351052 7.5846 BFGS: 222 17:07:55 -144.945766 7.6206 BFGS: 223 17:07:55 -145.553396 7.6563 BFGS: 224 17:07:55 -146.175305 7.6918 BFGS: 225 17:07:55 -146.812753 7.7259 BFGS: 226 17:07:56 -147.466428 7.7564 BFGS: 227 17:07:56 -148.137951 7.7879 BFGS: 228 17:07:56 -148.828643 7.8149 BFGS: 229 17:07:56 -149.541599 7.8385 BFGS: 230 17:07:56 -150.277484 7.8590 BFGS: 231 17:07:56 -151.038882 7.8763 BFGS: 232 17:07:56 -151.829221 7.8897 BFGS: 233 17:07:56 -152.652287 7.9048 BFGS: 234 17:07:56 -153.511879 7.9089 BFGS: 235 17:07:57 -154.413888 7.9081 BFGS: 236 17:07:57 -155.364640 7.8996 BFGS: 237 17:07:57 -156.372859 7.8830 BFGS: 238 17:07:57 -157.448903 7.8616 BFGS: 239 17:07:57 -158.604342 7.8278 BFGS: 240 17:07:57 -159.854261 7.7874 BFGS: 241 17:07:57 -161.214712 7.7226 BFGS: 242 17:07:57 -162.706016 7.6473 BFGS: 243 17:07:57 -164.339148 7.5431 BFGS: 244 17:07:57 -166.118950 7.4081 BFGS: 245 17:07:58 -168.008691 7.2439 BFGS: 246 17:07:58 -169.736337 7.0551 BFGS: 247 17:07:58 -171.015273 6.8786 BFGS: 248 17:07:58 -172.014089 6.7214 BFGS: 249 17:07:58 -172.894886 6.5822 BFGS: 250 17:07:58 -173.730006 6.4461 BFGS: 251 17:07:58 -174.552896 6.3115 BFGS: 252 17:07:58 -175.374967 6.1755 BFGS: 253 17:07:58 -176.181450 6.0455 BFGS: 254 17:07:59 -176.975493 5.9076 BFGS: 255 17:07:59 -177.762692 5.7693 BFGS: 256 17:07:59 -178.546183 5.6281 BFGS: 257 17:07:59 -179.329933 5.4747 BFGS: 258 17:07:59 -180.114537 5.3148 BFGS: 259 17:07:59 -180.903647 5.1466 BFGS: 260 17:07:59 -181.697078 4.9669 BFGS: 261 17:07:59 -182.496179 4.7762 BFGS: 262 17:07:59 -183.301588 4.5736 BFGS: 263 17:08:00 -184.114348 4.6127 BFGS: 264 17:08:00 -184.934752 4.6504 BFGS: 265 17:08:00 -185.763837 4.6841 BFGS: 266 17:08:00 -186.601484 4.7099 BFGS: 267 17:08:00 -187.448272 4.7296 BFGS: 268 17:08:00 -188.302324 4.7437 BFGS: 269 17:08:00 -189.164635 4.7505 BFGS: 270 17:08:00 -190.032926 4.7488 BFGS: 271 17:08:00 -190.907879 4.7392 BFGS: 272 17:08:01 -191.784780 4.7187 BFGS: 273 17:08:01 -192.664798 4.6918 BFGS: 274 17:08:01 -193.540245 4.6512 BFGS: 275 17:08:01 -194.414367 4.6065 BFGS: 276 17:08:01 -195.274600 4.7613 BFGS: 277 17:08:01 -196.130915 4.9197 BFGS: 278 17:08:01 -196.960638 5.0667 BFGS: 279 17:08:01 -197.789292 5.2106 BFGS: 280 17:08:01 -198.580782 5.3419 BFGS: 281 17:08:02 -199.373002 5.4627 BFGS: 282 17:08:02 -200.132198 5.5786 BFGS: 283 17:08:02 -200.887818 5.6774 BFGS: 284 17:08:02 -201.622135 5.7738 BFGS: 285 17:08:02 -202.352575 5.8553 BFGS: 286 17:08:02 -203.073813 5.9348 BFGS: 287 17:08:02 -203.792632 6.4182 BFGS: 288 17:08:02 -204.508390 6.9343 BFGS: 289 17:08:03 -205.224614 7.4636 BFGS: 290 17:08:03 -205.940139 8.0071 BFGS: 291 17:08:03 -206.655784 8.5610 BFGS: 292 17:08:03 -207.369901 9.1373 BFGS: 293 17:08:03 -208.081018 9.7311 BFGS: 294 17:08:03 -208.788091 10.3464 BFGS: 295 17:08:03 -209.490618 10.9795 BFGS: 296 17:08:03 -210.185978 11.6271 BFGS: 297 17:08:04 -210.875428 12.2965 BFGS: 298 17:08:04 -211.556951 12.9802 BFGS: 299 17:08:04 -212.230035 13.6792 BFGS: 300 17:08:04 -212.893432 14.3864 BFGS: 301 17:08:04 -213.547574 15.1095 BFGS: 302 17:08:05 -214.189982 15.8383 BFGS: 303 17:08:05 -214.821476 16.5817 BFGS: 304 17:08:05 -215.439051 17.3174 BFGS: 305 17:08:05 -216.045635 18.0760 BFGS: 306 17:08:05 -216.635432 18.8220 BFGS: 307 17:08:05 -217.213817 19.5882 BFGS: 308 17:08:05 -217.771356 20.3308 BFGS: 309 17:08:06 -218.317027 21.1063 BFGS: 310 17:08:06 -218.838964 21.8370 BFGS: 311 17:08:06 -219.348222 22.6092 BFGS: 312 17:08:06 -219.833902 23.3267 BFGS: 313 17:08:06 -220.306742 24.0690 BFGS: 314 17:08:06 -220.764444 24.7511 BFGS: 315 17:08:07 -221.210400 25.4366 BFGS: 316 17:08:07 -221.608878 25.9569 BFGS: 317 17:08:07 -221.982439 26.4141 BFGS: 318 17:08:07 -222.346772 26.7214 BFGS: 319 17:08:07 -222.709549 26.9916 BFGS: 320 17:08:07 -223.086644 27.1320 BFGS: 321 17:08:07 -223.473012 27.2485 BFGS: 322 17:08:07 -223.887495 27.2648 BFGS: 323 17:08:08 -224.323193 27.2380 BFGS: 324 17:08:08 -224.795529 27.1272 BFGS: 325 17:08:08 -225.299061 26.9541 BFGS: 326 17:08:08 -225.847396 26.7064 BFGS: 327 17:08:08 -226.439369 26.3765 BFGS: 328 17:08:08 -227.084841 25.9726 BFGS: 329 17:08:09 -227.779835 25.4838 BFGS: 330 17:08:09 -228.544961 24.8998 BFGS: 331 17:08:09 -229.380487 24.2062 BFGS: 332 17:08:09 -230.299833 23.4123 BFGS: 333 17:08:09 -231.311059 22.4863 BFGS: 334 17:08:09 -232.428663 21.4339 BFGS: 335 17:08:09 -233.665389 20.2281 BFGS: 336 17:08:10 -234.891523 19.0192 BFGS: 337 17:08:10 -236.087471 17.8266 BFGS: 338 17:08:10 -237.259958 16.6493 BFGS: 339 17:08:10 -238.413253 15.4998 BFGS: 340 17:08:10 -239.552521 14.3768 BFGS: 341 17:08:10 -240.677321 13.2857 BFGS: 342 17:08:10 -241.791479 12.6632 BFGS: 343 17:08:11 -242.896839 12.4174 BFGS: 344 17:08:11 -243.995442 12.1264 BFGS: 345 17:08:11 -245.086154 11.7939 BFGS: 346 17:08:11 -246.172038 11.4214 BFGS: 347 17:08:11 -247.251696 11.0151 BFGS: 348 17:08:11 -248.328778 10.5739 BFGS: 349 17:08:12 -249.404391 10.1033 BFGS: 350 17:08:12 -250.479067 9.6081 BFGS: 351 17:08:12 -251.552817 9.2856 BFGS: 352 17:08:12 -252.631221 9.0662 BFGS: 353 17:08:12 -253.714124 8.8311 BFGS: 354 17:08:12 -254.804689 8.5817 BFGS: 355 17:08:12 -255.902526 8.3115 BFGS: 356 17:08:12 -257.010273 8.0244 BFGS: 357 17:08:13 -258.123080 7.7114 BFGS: 358 17:08:13 -259.240139 7.3790 BFGS: 359 17:08:13 -260.328524 7.0273 BFGS: 360 17:08:13 -261.386478 6.6616 BFGS: 361 17:08:13 -262.413580 6.2778 BFGS: 362 17:08:13 -263.407660 5.8795 BFGS: 363 17:08:14 -264.367341 6.2535 BFGS: 364 17:08:14 -265.289531 6.6249 BFGS: 365 17:08:14 -266.173710 6.9727 BFGS: 366 17:08:14 -267.019085 7.2944 BFGS: 367 17:08:14 -267.825862 7.5972 BFGS: 368 17:08:14 -268.601738 7.8765 BFGS: 369 17:08:14 -269.308387 8.1112 BFGS: 370 17:08:14 -269.885356 8.2843 BFGS: 371 17:08:14 -270.387695 8.4005 BFGS: 372 17:08:14 -270.852036 8.4734 BFGS: 373 17:08:15 -271.298827 8.5291 BFGS: 374 17:08:15 -271.739935 8.5613 BFGS: 375 17:08:15 -272.183127 8.5935 BFGS: 376 17:08:15 -272.632274 8.6134 BFGS: 377 17:08:15 -273.091580 8.6283 BFGS: 378 17:08:15 -273.564265 8.6481 BFGS: 379 17:08:15 -274.047419 8.6657 BFGS: 380 17:08:15 -274.559414 8.6861 BFGS: 381 17:08:15 -275.120014 8.7225 BFGS: 382 17:08:16 -275.746579 8.7715 BFGS: 383 17:08:16 -276.458227 8.8423 BFGS: 384 17:08:16 -277.270761 8.9218 BFGS: 385 17:08:16 -278.196379 9.0199 BFGS: 386 17:08:16 -279.237198 9.1573 BFGS: 387 17:08:16 -280.384621 9.3551 BFGS: 388 17:08:16 -281.614171 9.5403 BFGS: 389 17:08:17 -282.889976 9.7060 BFGS: 390 17:08:17 -284.169195 9.8363 BFGS: 391 17:08:17 -285.418514 9.9338 BFGS: 392 17:08:17 -286.602634 9.9862 BFGS: 393 17:08:17 -287.694379 9.9947 BFGS: 394 17:08:17 -288.674592 9.9597 BFGS: 395 17:08:17 -289.537717 9.8825 BFGS: 396 17:08:17 -290.295630 9.7737 BFGS: 397 17:08:18 -290.969199 9.6398 BFGS: 398 17:08:18 -291.584994 9.4975 BFGS: 399 17:08:18 -292.167588 9.3405 BFGS: 400 17:08:18 -292.738095 9.1769 BFGS: 401 17:08:18 -293.311376 9.0090 BFGS: 402 17:08:18 -293.898050 8.8264 BFGS: 403 17:08:18 -294.505597 8.6348 BFGS: 404 17:08:18 -295.144815 8.4189 BFGS: 405 17:08:18 -295.827000 8.1733 BFGS: 406 17:08:18 -296.568068 7.8822 BFGS: 407 17:08:19 -297.385278 7.5228 BFGS: 408 17:08:19 -298.310819 7.0543 BFGS: 409 17:08:19 -299.258774 6.5076 BFGS: 410 17:08:19 -300.173845 5.9036 BFGS: 411 17:08:19 -301.081979 5.2432 BFGS: 412 17:08:19 -302.005192 4.7475 BFGS: 413 17:08:19 -302.823056 4.8566 BFGS: 414 17:08:19 -303.514412 4.9347 BFGS: 415 17:08:20 -304.115604 4.9527 BFGS: 416 17:08:20 -304.643525 4.8680 BFGS: 417 17:08:20 -305.093362 4.6781 BFGS: 418 17:08:20 -305.470148 4.3365 BFGS: 419 17:08:20 -305.782806 4.5038 BFGS: 420 17:08:20 -306.016051 4.6684 BFGS: 421 17:08:20 -306.359373 4.4228 BFGS: 422 17:08:20 -306.627724 3.8165 BFGS: 423 17:08:20 -306.825971 3.3666 BFGS: 424 17:08:20 -306.984567 3.3451 BFGS: 425 17:08:20 -307.105963 3.3243 BFGS: 426 17:08:20 -307.187439 3.3193 BFGS: 427 17:08:21 -307.228994 3.3368 BFGS: 428 17:08:21 -307.267767 3.3930 BFGS: 429 17:08:21 -307.338077 3.5596 BFGS: 430 17:08:21 -307.414067 3.7898 BFGS: 431 17:08:21 -307.500458 4.0565 BFGS: 432 17:08:21 -307.589845 4.2903 BFGS: 433 17:08:21 -307.663031 4.3611 BFGS: 434 17:08:21 -307.770884 4.3975 BFGS: 435 17:08:21 -307.937514 4.4573 BFGS: 436 17:08:22 -308.148363 4.5320 BFGS: 437 17:08:22 -308.396280 5.1318 BFGS: 438 17:08:22 -308.677564 5.6377 BFGS: 439 17:08:22 -308.989408 6.0352 BFGS: 440 17:08:22 -309.331467 6.3392 BFGS: 441 17:08:22 -309.701965 6.5657 BFGS: 442 17:08:22 -310.101753 6.7013 BFGS: 443 17:08:23 -310.525999 6.7575 BFGS: 444 17:08:23 -310.975661 6.7163 BFGS: 445 17:08:23 -311.450093 6.5760 BFGS: 446 17:08:23 -311.939435 6.3307 BFGS: 447 17:08:23 -312.454466 5.9551 BFGS: 448 17:08:23 -312.980576 5.4294 BFGS: 449 17:08:23 -313.528186 4.7049 BFGS: 450 17:08:23 -313.985696 3.8989 BFGS: 451 17:08:23 -314.363973 3.0876 BFGS: 452 17:08:23 -314.649786 2.2575 BFGS: 453 17:08:23 -314.881481 1.5701 BFGS: 454 17:08:23 -315.038511 1.0488 BFGS: 455 17:08:23 -315.138639 0.7640 BFGS: 456 17:08:24 -315.165815 0.6565 BFGS: 457 17:08:24 -315.173295 0.7512 BFGS: 458 17:08:24 -315.174940 0.8808 BFGS: 459 17:08:24 -315.175482 0.9376 BFGS: 460 17:08:24 -315.175818 0.9289 BFGS: 461 17:08:24 -315.175945 0.9204 BFGS: 462 17:08:24 -315.176008 0.9108 BFGS: 463 17:08:24 -315.176061 0.9133 BFGS: 464 17:08:24 -315.176105 0.9224 BFGS: 465 17:08:24 -315.176130 0.9320 BFGS: 466 17:08:24 -315.176142 0.9369 BFGS: 467 17:08:24 -315.176148 0.9388 BFGS: 468 17:08:24 -315.176150 0.9391 BFGS: 469 17:08:25 -315.176152 0.9390 BFGS: 470 17:08:25 -315.176152 0.9388 BFGS: 471 17:08:25 -315.176152 0.9387 BFGS: 472 17:08:25 -315.176153 0.9387 BFGS: 473 17:08:25 -315.176153 0.9389 BFGS: 474 17:08:25 -315.176153 0.9389 BFGS: 475 17:08:25 -315.176153 0.9392 BFGS: 476 17:08:25 -315.176153 0.9396 BFGS: 477 17:08:25 -315.176153 0.9403 BFGS: 478 17:08:25 -315.176155 0.9413 BFGS: 479 17:08:26 -315.176158 0.9431 BFGS: 480 17:08:26 -315.176167 0.9458 BFGS: 481 17:08:26 -315.176191 0.9501 BFGS: 482 17:08:26 -315.176253 0.9566 BFGS: 483 17:08:26 -315.176415 0.9660 BFGS: 484 17:08:26 -315.176836 0.9782 BFGS: 485 17:08:26 -315.177918 0.9899 BFGS: 486 17:08:26 -315.180617 0.9879 BFGS: 487 17:08:27 -315.186870 0.9348 BFGS: 488 17:08:27 -315.198991 0.7562 BFGS: 489 17:08:27 -315.214881 0.4148 BFGS: 490 17:08:27 -315.225336 0.2368 BFGS: 491 17:08:27 -315.228028 0.1315 BFGS: 492 17:08:27 -315.228241 0.1388 BFGS: 493 17:08:27 -315.228256 0.1397 BFGS: 494 17:08:27 -315.228261 0.1401 BFGS: 495 17:08:27 -315.228262 0.1399 BFGS: 496 17:08:27 -315.228271 0.1377 BFGS: 497 17:08:28 -315.228284 0.1355 BFGS: 498 17:08:28 -315.228329 0.1303 BFGS: 499 17:08:28 -315.228433 0.1218 BFGS: 500 17:08:28 -315.228707 0.1199 BFGS: 501 17:08:28 -315.229353 0.1652 BFGS: 502 17:08:28 -315.230715 0.2166 BFGS: 503 17:08:28 -315.232821 0.2197 BFGS: 504 17:08:28 -315.234626 0.1344 BFGS: 505 17:08:28 -315.235248 0.0383 BFGS: 506 17:08:28 -315.235323 0.0034 BFGS: 507 17:08:29 -315.235326 0.0003 BFGS: 508 17:08:29 -315.235326 0.0000 BFGS: 509 17:08:29 -315.235326 0.0000 BFGS: 510 17:08:29 -315.235326 0.0000 BFGS: 511 17:08:29 -315.235326 0.0000 BFGS: 512 17:08:29 -315.235326 0.0000 BFGS: 513 17:08:29 -315.235326 0.0000 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.