element(s): ['S'] AFLOW prototype label: A_mP36_14_9e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.4891', '0.42782376', '0.8494697', '145.2816', '0.8089774', '0.91171228', '0.75441757', '0.21664906', '0.96562644', '0.16324183', '0.11898836', '0.75486984', '0.071456674', '0.22964718', '0.57473003', '0.22148116', '0.31683399', '0.47419635', '0.20809631', '0.4930945', '0.55128705', '0.37443346', '0.50281377', '0.74846659', '0.30755254', '0.52711393', '0.95042767', '0.40187011', '0.70553511', '0.016882356', '0.56522691'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.1910226 0.91171228 0.05455983] [0.78335094 0.96562644 0.05340723] [0.88101164 0.75486984 0.04753169] [0.77035282 0.57473003 0.00816602] [0.68316601 0.47419635 0.10873768] [0.5069055 0.55128705 0.11866104] [0.49718623 0.74846659 0.19526123] [0.47288607 0.95042767 0.12524382] [0.29446489 0.01688236 0.1403082 ]] spacegroup = 14 cell = [[11.1128, 0, 0], [0, 8.3379, 0], [0.79868400588574, 0, 16.536123276595]] ========================================= Step Time Energy fmax BFGS: 0 09:38:43 -194.791153 3.625080 BFGS: 1 09:38:43 -196.077675 3.256530 BFGS: 2 09:38:43 -197.023518 2.740755 BFGS: 3 09:38:43 -197.973357 2.368572 BFGS: 4 09:38:43 -198.891252 2.200260 BFGS: 5 09:38:43 -199.836185 2.443185 BFGS: 6 09:38:43 -200.973825 2.807546 BFGS: 7 09:38:44 -202.331441 3.325241 BFGS: 8 09:38:44 -203.704241 4.418439 BFGS: 9 09:38:44 -204.815119 6.961229 BFGS: 10 09:38:44 -207.521832 4.008625 BFGS: 11 09:38:44 -209.826881 3.587374 BFGS: 12 09:38:44 -212.151037 3.863250 BFGS: 13 09:38:44 -214.512029 4.182279 BFGS: 14 09:38:44 -216.967218 4.868413 BFGS: 15 09:38:45 -219.616861 5.801874 BFGS: 16 09:38:45 -222.588505 6.491601 BFGS: 17 09:38:45 -225.911093 6.892929 BFGS: 18 09:38:45 -229.692708 7.165335 BFGS: 19 09:38:45 -234.048956 7.717591 BFGS: 20 09:38:45 -238.834372 8.122710 BFGS: 21 09:38:46 -243.907147 8.280456 BFGS: 22 09:38:46 -249.117150 8.176868 BFGS: 23 09:38:46 -254.373909 8.012381 BFGS: 24 09:38:46 -259.816882 8.438962 BFGS: 25 09:38:46 -264.815783 8.593359 BFGS: 26 09:38:46 -269.409701 8.181550 BFGS: 27 09:38:47 -273.700009 7.725301 BFGS: 28 09:38:47 -277.711815 5.882543 BFGS: 29 09:38:47 -280.682740 7.301047 BFGS: 30 09:38:47 -282.720785 9.545535 BFGS: 31 09:38:47 -285.105597 11.552291 BFGS: 32 09:38:47 -287.567411 13.507354 BFGS: 33 09:38:47 -289.832066 15.530634 BFGS: 34 09:38:47 -291.702932 18.105222 BFGS: 35 09:38:47 -293.640211 18.801492 BFGS: 36 09:38:47 -295.539195 20.135643 BFGS: 37 09:38:47 -297.468793 20.679655 BFGS: 38 09:38:47 -299.476314 21.425892 BFGS: 39 09:38:47 -301.570770 21.752602 BFGS: 40 09:38:47 -303.778838 22.030939 BFGS: 41 09:38:47 -306.118747 21.770836 BFGS: 42 09:38:47 -308.612083 21.892984 BFGS: 43 09:38:47 -311.257420 22.116651 BFGS: 44 09:38:47 -314.054555 21.005236 BFGS: 45 09:38:47 -316.912346 20.604334 BFGS: 46 09:38:47 -319.929370 18.771043 BFGS: 47 09:38:47 -322.828038 17.499376 BFGS: 48 09:38:47 -325.959286 15.839989 BFGS: 49 09:38:47 -328.935583 15.907191 BFGS: 50 09:38:47 -332.064486 16.983618 BFGS: 51 09:38:47 -335.421192 17.629344 BFGS: 52 09:38:47 -339.094372 18.155078 BFGS: 53 09:38:47 -343.370887 17.979961 BFGS: 54 09:38:47 -347.379403 15.675230 BFGS: 55 09:38:47 -351.045839 14.685268 BFGS: 56 09:38:47 -354.492834 12.744595 BFGS: 57 09:38:48 -357.876829 11.872861 BFGS: 58 09:38:48 -361.215773 10.536935 BFGS: 59 09:38:48 -364.473929 9.814003 BFGS: 60 09:38:48 -367.690916 9.622521 BFGS: 61 09:38:48 -370.910908 9.950983 BFGS: 62 09:38:48 -374.144740 10.165361 BFGS: 63 09:38:48 -377.399910 10.237229 BFGS: 64 09:38:48 -380.691759 10.165608 BFGS: 65 09:38:48 -384.013913 9.931356 BFGS: 66 09:38:49 -387.208722 9.613952 BFGS: 67 09:38:49 -390.246426 9.389898 BFGS: 68 09:38:49 -393.166280 9.163199 BFGS: 69 09:38:49 -395.979134 9.047402 BFGS: 70 09:38:49 -398.699401 9.238525 BFGS: 71 09:38:49 -401.293403 9.400134 BFGS: 72 09:38:49 -403.757910 9.475344 BFGS: 73 09:38:49 -406.030797 9.524933 BFGS: 74 09:38:49 -408.130968 9.469999 BFGS: 75 09:38:50 -410.032042 9.403996 BFGS: 76 09:38:50 -411.785731 9.276559 BFGS: 77 09:38:50 -413.405974 9.144422 BFGS: 78 09:38:50 -414.930720 8.987969 BFGS: 79 09:38:50 -416.376925 8.826223 BFGS: 80 09:38:50 -417.767050 8.678095 BFGS: 81 09:38:51 -419.111599 8.497443 BFGS: 82 09:38:51 -420.438545 8.301601 BFGS: 83 09:38:51 -421.768663 8.090485 BFGS: 84 09:38:51 -423.123405 7.867393 BFGS: 85 09:38:51 -424.523113 7.632383 BFGS: 86 09:38:51 -425.938254 7.914793 BFGS: 87 09:38:51 -427.319512 8.481555 BFGS: 88 09:38:51 -428.666149 9.019008 BFGS: 89 09:38:52 -429.985629 9.589210 BFGS: 90 09:38:52 -431.307326 10.077719 BFGS: 91 09:38:52 -432.624922 10.623966 BFGS: 92 09:38:52 -433.953966 11.068652 BFGS: 93 09:38:52 -435.303699 11.551415 BFGS: 94 09:38:52 -436.721960 11.908531 BFGS: 95 09:38:52 -438.297005 12.205647 BFGS: 96 09:38:52 -439.886367 12.389779 BFGS: 97 09:38:53 -441.373850 12.618457 BFGS: 98 09:38:53 -442.746458 12.515912 BFGS: 99 09:38:53 -444.055340 12.577021 BFGS: 100 09:38:53 -445.262509 12.118152 BFGS: 101 09:38:53 -446.450437 11.816163 BFGS: 102 09:38:53 -447.483881 10.937153 BFGS: 103 09:38:54 -448.523019 10.181489 BFGS: 104 09:38:54 -449.532313 8.538024 BFGS: 105 09:38:54 -450.555242 7.222463 BFGS: 106 09:38:54 -451.695046 5.502385 BFGS: 107 09:38:54 -452.928745 5.260902 BFGS: 108 09:38:55 -454.308348 4.651236 BFGS: 109 09:38:55 -455.581780 4.101785 BFGS: 110 09:38:55 -456.651426 4.252901 BFGS: 111 09:38:55 -457.526996 4.486286 BFGS: 112 09:38:55 -458.220593 4.724774 BFGS: 113 09:38:55 -458.822531 5.009215 BFGS: 114 09:38:55 -459.359073 5.250510 BFGS: 115 09:38:56 -459.859343 5.463778 BFGS: 116 09:38:56 -460.335782 5.656073 BFGS: 117 09:38:56 -460.798113 5.834976 BFGS: 118 09:38:56 -461.251795 6.004763 BFGS: 119 09:38:56 -461.700780 6.169215 BFGS: 120 09:38:57 -462.147486 6.330702 BFGS: 121 09:38:57 -462.593823 6.493038 BFGS: 122 09:38:57 -463.040672 6.656620 BFGS: 123 09:38:58 -463.488459 6.826881 BFGS: 124 09:38:58 -463.940879 6.997264 BFGS: 125 09:38:58 -464.398148 7.174509 BFGS: 126 09:38:58 -464.862785 7.364730 BFGS: 127 09:38:59 -465.334444 7.571734 BFGS: 128 09:38:59 -465.810838 7.795403 BFGS: 129 09:38:59 -466.289278 8.037234 BFGS: 130 09:39:00 -466.763746 8.285836 BFGS: 131 09:39:00 -467.228341 8.537856 BFGS: 132 09:39:00 -467.686615 8.792796 BFGS: 133 09:39:00 -468.141094 9.049858 BFGS: 134 09:39:00 -468.594493 9.310483 BFGS: 135 09:39:00 -469.045922 9.571641 BFGS: 136 09:39:00 -469.494757 9.834774 BFGS: 137 09:39:01 -469.939638 10.100194 BFGS: 138 09:39:01 -470.389490 10.366438 BFGS: 139 09:39:01 -470.832741 10.630003 BFGS: 140 09:39:01 -471.274717 10.888894 BFGS: 141 09:39:01 -471.708736 11.146393 BFGS: 142 09:39:02 -472.139789 11.395527 BFGS: 143 09:39:02 -472.559272 11.634555 BFGS: 144 09:39:02 -472.976462 11.858132 BFGS: 145 09:39:02 -473.508215 12.068962 BFGS: 146 09:39:02 -474.019589 12.236860 BFGS: 147 09:39:02 -474.520159 12.373604 BFGS: 148 09:39:02 -475.013020 12.481069 BFGS: 149 09:39:02 -475.503865 12.575084 BFGS: 150 09:39:02 -475.995886 12.649828 BFGS: 151 09:39:03 -476.489917 12.707860 BFGS: 152 09:39:03 -476.990563 12.752219 BFGS: 153 09:39:03 -477.497757 12.789184 BFGS: 154 09:39:03 -478.014675 12.814917 BFGS: 155 09:39:03 -478.539710 12.832515 BFGS: 156 09:39:03 -479.076564 12.841915 BFGS: 157 09:39:04 -479.623150 12.844175 BFGS: 158 09:39:04 -480.180691 13.008996 BFGS: 159 09:39:04 -480.747911 13.367233 BFGS: 160 09:39:04 -481.324353 13.729339 BFGS: 161 09:39:04 -481.905014 14.093480 BFGS: 162 09:39:05 -482.452120 14.436197 BFGS: 163 09:39:05 -483.019345 14.792479 BFGS: 164 09:39:05 -483.595312 15.139938 BFGS: 165 09:39:05 -484.174662 15.465191 BFGS: 166 09:39:06 -484.748666 15.764042 BFGS: 167 09:39:06 -485.317227 16.031507 BFGS: 168 09:39:06 -485.878047 16.274866 BFGS: 169 09:39:06 -486.433620 16.473652 BFGS: 170 09:39:07 -486.981837 16.652956 BFGS: 171 09:39:07 -487.526687 16.781544 BFGS: 172 09:39:07 -488.065530 16.898010 BFGS: 173 09:39:07 -488.603522 16.962430 BFGS: 174 09:39:07 -489.136300 17.022255 BFGS: 175 09:39:07 -489.669686 17.030043 BFGS: 176 09:39:07 -490.204608 17.038724 BFGS: 177 09:39:07 -490.734858 17.028733 BFGS: 178 09:39:08 -491.278048 16.966536 BFGS: 179 09:39:08 -491.811632 16.967384 BFGS: 180 09:39:08 -492.362650 16.859805 BFGS: 181 09:39:08 -492.911034 16.848296 BFGS: 182 09:39:08 -493.468017 16.748857 BFGS: 183 09:39:08 -494.026846 16.709877 BFGS: 184 09:39:08 -494.591151 16.613836 BFGS: 185 09:39:08 -495.158734 16.555414 BFGS: 186 09:39:09 -495.732583 16.454886 BFGS: 187 09:39:09 -496.310473 16.385715 BFGS: 188 09:39:09 -496.896153 16.275877 BFGS: 189 09:39:10 -497.488008 16.189503 BFGS: 190 09:39:10 -498.089064 16.068664 BFGS: 191 09:39:10 -498.698509 15.966602 BFGS: 192 09:39:11 -499.317740 15.835284 BFGS: 193 09:39:11 -499.947313 15.715725 BFGS: 194 09:39:11 -500.590190 15.569665 BFGS: 195 09:39:11 -501.245728 15.433770 BFGS: 196 09:39:12 -501.915909 15.275947 BFGS: 197 09:39:12 -502.599897 15.126034 BFGS: 198 09:39:12 -503.299516 14.958200 BFGS: 199 09:39:13 -504.014355 14.876697 BFGS: 200 09:39:13 -504.745230 14.857304 BFGS: 201 09:39:13 -505.491740 14.837947 BFGS: 202 09:39:13 -506.255002 14.807515 BFGS: 203 09:39:14 -507.036084 14.780724 BFGS: 204 09:39:14 -507.834459 14.744725 BFGS: 205 09:39:14 -508.649988 14.706535 BFGS: 206 09:39:14 -509.484180 14.663942 BFGS: 207 09:39:14 -510.330688 14.608469 BFGS: 208 09:39:15 -511.199443 14.565819 BFGS: 209 09:39:15 -512.084618 14.488636 BFGS: 210 09:39:15 -512.988451 14.417817 BFGS: 211 09:39:15 -513.890949 14.329646 BFGS: 212 09:39:16 -514.821079 14.240396 BFGS: 213 09:39:16 -515.738724 14.134961 BFGS: 214 09:39:16 -516.681553 14.028629 BFGS: 215 09:39:16 -517.650931 13.903904 BFGS: 216 09:39:17 -518.641224 13.769134 BFGS: 217 09:39:17 -519.639112 13.625846 BFGS: 218 09:39:17 -520.657593 13.469685 BFGS: 219 09:39:18 -521.449932 13.352028 BFGS: 220 09:39:18 -522.434633 13.192549 BFGS: 221 09:39:18 -523.436092 13.020542 BFGS: 222 09:39:19 -524.439220 12.845070 BFGS: 223 09:39:19 -525.442214 12.660457 BFGS: 224 09:39:19 -526.444212 12.467267 BFGS: 225 09:39:19 -527.444222 12.265490 BFGS: 226 09:39:20 -528.441814 12.052599 BFGS: 227 09:39:20 -529.439643 11.830705 BFGS: 228 09:39:20 -530.435376 11.606341 BFGS: 229 09:39:20 -531.427109 11.726892 BFGS: 230 09:39:21 -532.417849 11.871364 BFGS: 231 09:39:21 -533.405977 12.018563 BFGS: 232 09:39:21 -534.391684 12.164506 BFGS: 233 09:39:21 -535.376905 12.311701 BFGS: 234 09:39:22 -536.358497 12.511313 BFGS: 235 09:39:22 -537.340667 12.892795 BFGS: 236 09:39:22 -538.319663 13.269823 BFGS: 237 09:39:22 -539.299772 13.642026 BFGS: 238 09:39:23 -540.277047 14.006963 BFGS: 239 09:39:23 -541.255827 14.363547 BFGS: 240 09:39:23 -542.229378 14.710602 BFGS: 241 09:39:24 -543.205996 15.044245 BFGS: 242 09:39:24 -544.173174 15.368678 BFGS: 243 09:39:24 -545.150846 15.669181 BFGS: 244 09:39:25 -546.108959 15.969459 BFGS: 245 09:39:25 -547.081052 16.234725 BFGS: 246 09:39:25 -548.034774 16.499086 BFGS: 247 09:39:25 -548.999644 16.732923 BFGS: 248 09:39:25 -549.942924 16.951419 BFGS: 249 09:39:26 -550.885750 17.142965 BFGS: 250 09:39:26 -551.808132 17.319377 BFGS: 251 09:39:26 -552.726596 17.468460 BFGS: 252 09:39:26 -553.627207 17.609530 BFGS: 253 09:39:27 -554.524359 17.715033 BFGS: 254 09:39:27 -555.404090 17.823951 BFGS: 255 09:39:27 -556.282910 17.893238 BFGS: 256 09:39:28 -557.148932 17.972282 BFGS: 257 09:39:28 -558.013479 18.014786 BFGS: 258 09:39:28 -558.872993 18.063986 BFGS: 259 09:39:28 -559.725338 18.098238 BFGS: 260 09:39:29 -560.591894 18.106063 BFGS: 261 09:39:29 -561.436805 18.147196 BFGS: 262 09:39:29 -562.316871 18.113511 BFGS: 263 09:39:29 -563.166972 18.159667 BFGS: 264 09:39:30 -564.057307 18.108564 BFGS: 265 09:39:30 -564.919988 18.149879 BFGS: 266 09:39:30 -565.819571 18.097513 BFGS: 267 09:39:30 -566.703983 18.120225 BFGS: 268 09:39:30 -567.611878 18.083022 BFGS: 269 09:39:31 -568.513635 18.272917 BFGS: 270 09:39:31 -569.429186 18.605371 BFGS: 271 09:39:31 -570.345962 18.924409 BFGS: 272 09:39:31 -571.270502 19.256414 BFGS: 273 09:39:31 -572.197016 19.574693 BFGS: 274 09:39:31 -573.129757 19.906156 BFGS: 275 09:39:31 -574.061489 20.224810 BFGS: 276 09:39:31 -574.999311 20.549457 BFGS: 277 09:39:32 -575.935688 20.865758 BFGS: 278 09:39:32 -576.875563 21.183990 BFGS: 279 09:39:32 -577.814858 21.493551 BFGS: 280 09:39:33 -578.755909 21.798673 BFGS: 281 09:39:33 -579.694566 22.102426 BFGS: 282 09:39:33 -580.634907 22.400790 BFGS: 283 09:39:33 -581.573786 22.690382 BFGS: 284 09:39:34 -582.512072 22.977945 BFGS: 285 09:39:34 -583.447328 23.257119 BFGS: 286 09:39:34 -584.383001 23.538492 BFGS: 287 09:39:35 -585.317697 23.831039 BFGS: 288 09:39:35 -586.249482 24.121521 BFGS: 289 09:39:35 -587.180330 24.415804 BFGS: 290 09:39:36 -588.104197 24.715035 BFGS: 291 09:39:36 -589.032917 25.006286 BFGS: 292 09:39:36 -589.956938 25.303471 BFGS: 293 09:39:36 -590.883102 25.590300 BFGS: 294 09:39:37 -591.802602 25.878607 BFGS: 295 09:39:37 -592.726231 26.151184 BFGS: 296 09:39:37 -593.641306 26.423467 BFGS: 297 09:39:38 -594.561070 26.673374 BFGS: 298 09:39:38 -595.470630 26.919994 BFGS: 299 09:39:39 -596.388388 27.142121 BFGS: 300 09:39:39 -597.293330 27.362192 BFGS: 301 09:39:39 -598.211681 27.546683 BFGS: 302 09:39:40 -599.114100 27.955409 BFGS: 303 09:39:40 -600.027982 27.933044 BFGS: 304 09:39:41 -600.913100 28.321243 BFGS: 305 09:39:41 -601.779262 28.168009 BFGS: 306 09:39:41 -602.618043 28.410115 BFGS: 307 09:39:41 -603.438416 28.295811 BFGS: 308 09:39:42 -604.233787 28.360076 BFGS: 309 09:39:42 -605.015722 28.404285 BFGS: 310 09:39:42 -605.778030 28.442043 BFGS: 311 09:39:43 -606.531545 28.489438 BFGS: 312 09:39:43 -607.269227 28.534543 BFGS: 313 09:39:43 -608.004253 28.583807 BFGS: 314 09:39:44 -608.729930 28.644859 BFGS: 315 09:39:44 -609.457241 28.707856 BFGS: 316 09:39:44 -610.180843 28.792294 BFGS: 317 09:39:45 -610.907472 28.875940 BFGS: 318 09:39:45 -611.634271 28.979115 BFGS: 319 09:39:45 -612.366590 29.084044 BFGS: 320 09:39:45 -613.102739 29.209188 BFGS: 321 09:39:45 -613.846616 29.337734 BFGS: 322 09:39:46 -614.598049 29.482984 BFGS: 323 09:39:46 -615.359780 29.631979 BFGS: 324 09:39:46 -616.130196 29.796831 BFGS: 325 09:39:46 -616.912489 29.964162 BFGS: 326 09:39:46 -617.705494 30.148063 BFGS: 327 09:39:47 -618.512302 30.328750 BFGS: 328 09:39:47 -619.333866 30.525107 BFGS: 329 09:39:47 -620.170356 30.721810 BFGS: 330 09:39:47 -621.024558 30.928170 BFGS: 331 09:39:47 -621.896783 31.132823 BFGS: 332 09:39:47 -622.787358 31.342626 BFGS: 333 09:39:48 -623.694924 31.546346 BFGS: 334 09:39:48 -624.622373 31.760004 BFGS: 335 09:39:48 -625.567598 31.958961 BFGS: 336 09:39:48 -626.534816 32.166050 BFGS: 337 09:39:48 -627.520161 32.354048 BFGS: 338 09:39:49 -628.528653 32.547413 BFGS: 339 09:39:49 -629.556328 32.718470 BFGS: 340 09:39:49 -630.603552 32.891754 BFGS: 341 09:39:49 -631.668011 33.044689 BFGS: 342 09:39:49 -632.741947 33.195224 BFGS: 343 09:39:49 -633.812303 33.317551 BFGS: 344 09:39:49 -634.889183 33.440068 BFGS: 345 09:39:50 -635.964722 33.539746 BFGS: 346 09:39:50 -637.051117 33.635658 BFGS: 347 09:39:50 -638.139189 33.708889 BFGS: 348 09:39:50 -639.241500 33.781348 BFGS: 349 09:39:50 -640.346226 33.836213 BFGS: 350 09:39:51 -641.465581 33.888129 BFGS: 351 09:39:51 -642.592028 33.925916 BFGS: 352 09:39:51 -643.730112 33.962797 BFGS: 353 09:39:51 -644.878131 33.991772 BFGS: 354 09:39:51 -646.037732 34.018408 BFGS: 355 09:39:52 -647.206297 34.038462 BFGS: 356 09:39:52 -648.387015 34.061114 BFGS: 357 09:39:52 -649.577535 34.078536 BFGS: 358 09:39:52 -650.779456 34.098495 BFGS: 359 09:39:53 -651.990114 34.116333 BFGS: 360 09:39:53 -653.212512 34.136309 BFGS: 361 09:39:53 -654.443893 34.155669 BFGS: 362 09:39:53 -655.688748 34.178717 BFGS: 363 09:39:54 -656.943936 34.199119 BFGS: 364 09:39:54 -658.211467 34.223895 BFGS: 365 09:39:54 -659.488315 34.245611 BFGS: 366 09:39:55 -660.778092 34.274589 BFGS: 367 09:39:55 -662.077477 34.297346 BFGS: 368 09:39:55 -663.389862 34.323018 BFGS: 369 09:39:55 -664.711521 34.344429 BFGS: 370 09:39:56 -666.049574 34.374112 BFGS: 371 09:39:56 -667.395816 34.392862 BFGS: 372 09:39:56 -668.760523 34.421350 BFGS: 373 09:39:57 -670.133967 34.422302 BFGS: 374 09:39:57 -671.531452 34.457166 BFGS: 375 09:39:57 -672.934029 34.451270 BFGS: 376 09:39:57 -674.368611 34.490217 BFGS: 377 09:39:58 -675.807309 34.473386 BFGS: 378 09:39:58 -677.287873 34.535828 BFGS: 379 09:39:58 -678.769704 34.504205 BFGS: 380 09:39:59 -680.305197 34.599596 BFGS: 381 09:39:59 -681.832411 34.549473 BFGS: 382 09:39:59 -683.429025 34.688837 BFGS: 383 09:40:00 -685.008685 34.614611 BFGS: 384 09:40:00 -686.649312 34.753738 BFGS: 385 09:40:00 -688.282806 34.671943 BFGS: 386 09:40:01 -690.003259 34.793055 BFGS: 387 09:40:01 -691.715898 34.655793 BFGS: 388 09:40:01 -693.533263 34.717430 BFGS: 389 09:40:02 -695.340288 34.472061 BFGS: 390 09:40:02 -697.267206 34.412502 BFGS: 391 09:40:02 -699.182788 34.030474 BFGS: 392 09:40:03 -701.219217 33.795754 BFGS: 393 09:40:03 -703.235968 33.271824 BFGS: 394 09:40:03 -705.342093 32.831835 BFGS: 395 09:40:04 -707.397359 32.149043 BFGS: 396 09:40:04 -709.483067 31.495258 BFGS: 397 09:40:05 -711.455683 30.614698 BFGS: 398 09:40:05 -713.400926 29.709085 BFGS: 399 09:40:05 -715.216257 28.618544 BFGS: 400 09:40:06 -717.013247 27.542328 BFGS: 401 09:40:06 -718.712957 26.401435 BFGS: 402 09:40:06 -720.428914 25.354287 BFGS: 403 09:40:07 -722.076080 24.771601 BFGS: 404 09:40:07 -723.787355 25.008865 BFGS: 405 09:40:08 -725.459340 25.064254 BFGS: 406 09:40:08 -727.250928 25.349131 BFGS: 407 09:40:08 -729.028331 25.333709 BFGS: 408 09:40:09 -730.947522 25.640357 BFGS: 409 09:40:09 -732.812140 25.533010 BFGS: 410 09:40:09 -734.716640 25.782426 BFGS: 411 09:40:09 -736.603970 25.612542 BFGS: 412 09:40:09 -738.542841 25.760443 BFGS: 413 09:40:09 -740.489667 25.569480 BFGS: 414 09:40:09 -742.485280 25.608140 BFGS: 415 09:40:09 -744.503760 25.397281 BFGS: 416 09:40:09 -746.564330 25.352883 BFGS: 417 09:40:09 -748.653024 25.120061 BFGS: 418 09:40:09 -750.773349 25.010070 BFGS: 419 09:40:09 -752.920297 24.744573 BFGS: 420 09:40:09 -755.090503 24.562272 BFGS: 421 09:40:09 -757.280794 24.256136 BFGS: 422 09:40:09 -759.484275 24.012738 BFGS: 423 09:40:09 -761.701634 23.666079 BFGS: 424 09:40:09 -763.921287 23.354933 BFGS: 425 09:40:09 -766.146108 22.977379 BFGS: 426 09:40:09 -768.361801 22.616678 BFGS: 427 09:40:09 -770.570577 22.961198 BFGS: 428 09:40:09 -772.758943 23.402612 BFGS: 429 09:40:10 -774.927489 23.846218 BFGS: 430 09:40:10 -777.060854 24.207960 BFGS: 431 09:40:10 -779.152677 24.565850 BFGS: 432 09:40:10 -781.170498 24.828893 BFGS: 433 09:40:10 -783.061579 25.093277 BFGS: 434 09:40:10 -785.578768 25.024302 BFGS: 435 09:40:10 -787.728123 25.120014 BFGS: 436 09:40:10 -789.840476 25.233606 BFGS: 437 09:40:10 -791.918274 25.285211 BFGS: 438 09:40:10 -793.965362 25.331356 BFGS: 439 09:40:10 -795.973227 25.327194 BFGS: 440 09:40:10 -797.957864 25.318364 BFGS: 441 09:40:10 -799.904790 25.263167 BFGS: 442 09:40:10 -801.825315 25.203559 BFGS: 443 09:40:10 -803.713748 25.102318 BFGS: 444 09:40:10 -805.580982 25.004940 BFGS: 445 09:40:10 -807.412868 24.865055 BFGS: 446 09:40:10 -809.225370 24.739530 BFGS: 447 09:40:10 -810.999328 24.554606 BFGS: 448 09:40:10 -812.761610 24.410807 BFGS: 449 09:40:10 -814.472481 24.165972 BFGS: 450 09:40:11 -816.188578 24.038348 BFGS: 451 09:40:11 -817.827814 23.712768 BFGS: 452 09:40:11 -819.505827 23.630297 BFGS: 453 09:40:11 -821.074716 23.549706 BFGS: 454 09:40:11 -822.698174 23.532801 BFGS: 455 09:40:11 -824.231519 23.491531 BFGS: 456 09:40:11 -825.786430 23.400842 BFGS: 457 09:40:11 -827.284377 23.313938 BFGS: 458 09:40:11 -828.785897 23.152162 BFGS: 459 09:40:11 -830.246065 23.026021 BFGS: 460 09:40:11 -831.703083 22.806257 BFGS: 461 09:40:11 -833.124932 22.635868 BFGS: 462 09:40:11 -834.540837 22.352616 BFGS: 463 09:40:11 -835.924236 22.160787 BFGS: 464 09:40:11 -837.305683 21.807730 BFGS: 465 09:40:11 -838.651389 21.619000 BFGS: 466 09:40:11 -840.004063 21.180612 BFGS: 467 09:40:12 -841.312950 21.030505 BFGS: 468 09:40:12 -842.631622 20.525371 BFGS: 469 09:40:12 -843.912572 20.385676 BFGS: 470 09:40:12 -845.151692 20.110345 BFGS: 471 09:40:12 -846.384164 20.049470 BFGS: 472 09:40:12 -847.565707 20.310305 BFGS: 473 09:40:12 -848.742397 20.844766 BFGS: 474 09:40:12 -849.883022 21.253407 BFGS: 475 09:40:12 -851.025809 21.728197 BFGS: 476 09:40:12 -852.141705 22.109434 BFGS: 477 09:40:12 -853.267641 22.517088 BFGS: 478 09:40:12 -854.377015 22.876457 BFGS: 479 09:40:12 -855.497525 23.201975 BFGS: 480 09:40:12 -856.619725 23.514684 BFGS: 481 09:40:12 -857.754280 23.768479 BFGS: 482 09:40:12 -858.904099 24.010835 BFGS: 483 09:40:12 -860.069128 24.189466 BFGS: 484 09:40:13 -861.253906 24.433906 BFGS: 485 09:40:13 -862.456644 24.689567 BFGS: 486 09:40:13 -863.679911 24.899474 BFGS: 487 09:40:13 -864.920439 25.061356 BFGS: 488 09:40:14 -866.171593 25.209490 BFGS: 489 09:40:14 -867.452420 25.310675 BFGS: 490 09:40:14 -868.785749 25.371359 BFGS: 491 09:40:14 -870.195628 25.361718 BFGS: 492 09:40:15 -871.646272 25.311102 BFGS: 493 09:40:15 -873.140808 25.191837 BFGS: 494 09:40:15 -874.685341 25.029680 BFGS: 495 09:40:16 -876.282060 24.804777 BFGS: 496 09:40:16 -877.932266 24.546952 BFGS: 497 09:40:17 -879.636877 24.247422 BFGS: 498 09:40:17 -881.391303 23.920360 BFGS: 499 09:40:18 -883.183432 23.568097 BFGS: 500 09:40:18 -885.006469 23.187004 BFGS: 501 09:40:19 -886.850710 22.795047 BFGS: 502 09:40:19 -888.706381 22.386235 BFGS: 503 09:40:19 -890.562564 21.970662 BFGS: 504 09:40:20 -892.402804 21.537931 BFGS: 505 09:40:20 -894.207227 21.100265 BFGS: 506 09:40:21 -895.963784 20.650500 BFGS: 507 09:40:21 -897.651244 20.186295 BFGS: 508 09:40:21 -899.261538 19.714326 BFGS: 509 09:40:22 -900.782198 19.465997 BFGS: 510 09:40:23 -902.219057 19.517699 BFGS: 511 09:40:23 -903.583137 19.551061 BFGS: 512 09:40:23 -904.889727 19.556664 BFGS: 513 09:40:24 -906.154773 19.533940 BFGS: 514 09:40:24 -907.395113 19.467019 BFGS: 515 09:40:24 -908.633830 19.369230 BFGS: 516 09:40:25 -909.882568 19.226149 BFGS: 517 09:40:25 -911.154632 19.064792 BFGS: 518 09:40:26 -912.447308 18.853729 BFGS: 519 09:40:26 -913.708566 18.643659 BFGS: 520 09:40:26 -914.960395 18.390927 BFGS: 521 09:40:27 -916.192623 18.170748 BFGS: 522 09:40:27 -917.428292 17.899325 BFGS: 523 09:40:28 -918.656604 17.658996 BFGS: 524 09:40:29 -919.891372 17.395378 BFGS: 525 09:40:29 -921.131145 17.139499 BFGS: 526 09:40:29 -922.377831 16.878193 BFGS: 527 09:40:30 -923.635396 16.616281 BFGS: 528 09:40:30 -924.899978 16.355648 BFGS: 529 09:40:31 -926.176133 16.093535 BFGS: 530 09:40:31 -927.458846 15.837856 BFGS: 531 09:40:32 -928.753385 15.568745 BFGS: 532 09:40:32 -930.049020 15.312956 BFGS: 533 09:40:32 -931.356902 15.037826 BFGS: 534 09:40:33 -932.657095 14.777794 BFGS: 535 09:40:33 -933.966329 14.498156 BFGS: 536 09:40:33 -935.257264 14.234630 BFGS: 537 09:40:34 -936.550419 13.944924 BFGS: 538 09:40:34 -937.809228 13.675192 BFGS: 539 09:40:35 -939.062627 13.373612 BFGS: 540 09:40:35 -940.261441 13.095442 BFGS: 541 09:40:35 -941.450734 13.346911 BFGS: 542 09:40:35 -942.556436 14.096806 BFGS: 543 09:40:35 -943.646425 14.925155 BFGS: 544 09:40:36 -944.629343 15.801019 BFGS: 545 09:40:36 -945.614896 16.731459 BFGS: 546 09:40:36 -946.518323 17.686967 BFGS: 547 09:40:37 -947.444499 18.618495 BFGS: 548 09:40:38 -948.336242 19.537333 BFGS: 549 09:40:38 -949.250061 20.344064 BFGS: 550 09:40:39 -950.163581 21.102885 BFGS: 551 09:40:39 -951.085173 21.736832 BFGS: 552 09:40:40 -952.013786 22.318002 BFGS: 553 09:40:40 -952.945008 22.805992 BFGS: 554 09:40:41 -953.878641 23.249074 BFGS: 555 09:40:41 -954.811455 23.632642 BFGS: 556 09:40:42 -955.742390 23.983948 BFGS: 557 09:40:42 -956.671989 24.296079 BFGS: 558 09:40:42 -957.599963 24.585058 BFGS: 559 09:40:43 -958.524265 24.847460 BFGS: 560 09:40:43 -959.446006 25.091949 BFGS: 561 09:40:44 -960.365441 25.315128 BFGS: 562 09:40:44 -961.282134 25.522478 BFGS: 563 09:40:44 -962.195985 25.711914 BFGS: 564 09:40:44 -963.106787 25.886189 BFGS: 565 09:40:45 -964.014526 26.044666 BFGS: 566 09:40:45 -964.919174 26.188989 BFGS: 567 09:40:45 -965.819270 26.318926 BFGS: 568 09:40:46 -966.716391 26.437915 BFGS: 569 09:40:46 -967.610597 26.543279 BFGS: 570 09:40:46 -968.501804 26.638779 BFGS: 571 09:40:47 -969.390722 26.721265 BFGS: 572 09:40:47 -970.277538 26.794414 BFGS: 573 09:40:47 -971.162450 26.857453 BFGS: 574 09:40:48 -972.046694 26.910528 BFGS: 575 09:40:49 -972.929694 26.957033 BFGS: 576 09:40:49 -973.813140 26.990970 BFGS: 577 09:40:49 -974.697397 27.022483 BFGS: 578 09:40:50 -975.581585 27.039378 BFGS: 579 09:40:50 -976.467825 27.404750 BFGS: 580 09:40:50 -977.356869 27.860714 BFGS: 581 09:40:50 -978.248655 28.292191 BFGS: 582 09:40:51 -979.144140 28.713430 BFGS: 583 09:40:51 -980.042710 29.112660 BFGS: 584 09:40:51 -980.944809 29.493536 BFGS: 585 09:40:52 -981.850966 29.855523 BFGS: 586 09:40:52 -982.761535 30.197891 BFGS: 587 09:40:53 -983.676119 30.520891 BFGS: 588 09:40:53 -984.594208 30.824727 BFGS: 589 09:40:54 -985.515561 31.109857 BFGS: 590 09:40:54 -986.440073 31.376528 BFGS: 591 09:40:54 -987.368243 31.626845 BFGS: 592 09:40:55 -988.298578 31.859248 BFGS: 593 09:40:55 -989.232694 32.074209 BFGS: 594 09:40:56 -990.170240 32.271331 BFGS: 595 09:40:56 -991.110649 32.450058 BFGS: 596 09:40:56 -992.054342 32.612746 BFGS: 597 09:40:56 -993.002424 32.754874 BFGS: 598 09:40:57 -993.954752 32.878158 BFGS: 599 09:40:57 -994.910853 32.982083 BFGS: 600 09:40:57 -995.871335 33.065169 BFGS: 601 09:40:57 -996.836732 33.123809 BFGS: 602 09:40:58 -997.807776 33.163381 BFGS: 603 09:40:58 -998.783943 33.179156 BFGS: 604 09:40:58 -999.768549 33.174767 BFGS: 605 09:40:58 -1000.761256 33.142727 BFGS: 606 09:40:59 -1001.765963 33.086632 BFGS: 607 09:40:59 -1002.785642 33.005258 BFGS: 608 09:41:00 -1003.824814 32.897900 BFGS: 609 09:41:00 -1004.889267 32.765207 BFGS: 610 09:41:00 -1005.987326 32.605551 BFGS: 611 09:41:01 -1007.130038 32.420835 BFGS: 612 09:41:01 -1008.331682 32.208865 BFGS: 613 09:41:01 -1009.610554 31.973849 BFGS: 614 09:41:01 -1010.987293 31.715679 BFGS: 615 09:41:02 -1012.495210 31.435083 BFGS: 616 09:41:02 -1014.173044 31.139528 BFGS: 617 09:41:02 -1016.072497 30.824296 BFGS: 618 09:41:03 -1017.895956 30.553940 BFGS: 619 09:41:03 -1019.636351 30.326113 BFGS: 620 09:41:03 -1021.341996 30.129173 BFGS: 621 09:41:04 -1023.038335 29.964022 BFGS: 622 09:41:04 -1024.742935 29.824267 BFGS: 623 09:41:05 -1026.463130 29.705383 BFGS: 624 09:41:05 -1028.202906 29.611915 BFGS: 625 09:41:06 -1029.964464 29.535924 BFGS: 626 09:41:06 -1031.748480 29.471122 BFGS: 627 09:41:06 -1033.553727 29.425287 BFGS: 628 09:41:06 -1035.380454 29.388178 BFGS: 629 09:41:07 -1037.227955 29.365850 BFGS: 630 09:41:07 -1039.095728 29.350358 BFGS: 631 09:41:07 -1040.982978 29.339834 BFGS: 632 09:41:08 -1042.888334 29.333533 BFGS: 633 09:41:08 -1044.810991 29.331437 BFGS: 634 09:41:09 -1046.750748 29.328178 BFGS: 635 09:41:09 -1048.706152 29.330349 BFGS: 636 09:41:09 -1050.677607 29.326222 BFGS: 637 09:41:10 -1052.662807 29.323817 BFGS: 638 09:41:10 -1054.662804 29.310697 BFGS: 639 09:41:11 -1056.673974 29.295544 BFGS: 640 09:41:11 -1058.697389 29.272253 BFGS: 641 09:41:11 -1060.730651 29.235845 BFGS: 642 09:41:11 -1062.773391 29.190271 BFGS: 643 09:41:12 -1064.822285 29.129176 BFGS: 644 09:41:12 -1066.878563 29.062198 BFGS: 645 09:41:12 -1068.937353 28.972161 BFGS: 646 09:41:13 -1070.999662 28.868952 BFGS: 647 09:41:13 -1073.060650 28.736031 BFGS: 648 09:41:13 -1075.120414 28.594614 BFGS: 649 09:41:13 -1077.175111 28.421260 BFGS: 650 09:41:14 -1079.221973 28.226642 BFGS: 651 09:41:14 -1081.256903 27.994457 BFGS: 652 09:41:14 -1083.277291 27.744309 BFGS: 653 09:41:15 -1085.278486 27.448294 BFGS: 654 09:41:15 -1087.257815 27.133528 BFGS: 655 09:41:15 -1089.210009 26.761296 BFGS: 656 09:41:15 -1091.130694 26.375153 BFGS: 657 09:41:16 -1093.014819 25.917843 BFGS: 658 09:41:16 -1094.859521 25.450133 BFGS: 659 09:41:17 -1096.655189 24.894573 BFGS: 660 09:41:17 -1098.404852 24.342595 BFGS: 661 09:41:17 -1100.092932 23.655102 BFGS: 662 09:41:17 -1101.730091 23.019156 BFGS: 663 09:41:18 -1103.293694 22.808815 BFGS: 664 09:41:18 -1104.811320 23.228006 BFGS: 665 09:41:18 -1106.245562 23.378755 BFGS: 666 09:41:19 -1107.657794 24.246034 BFGS: 667 09:41:19 -1108.988173 26.269312 BFGS: 668 09:41:19 -1110.334242 26.750779 BFGS: 669 09:41:20 -1111.700300 28.897285 BFGS: 670 09:41:20 -1113.140883 29.351370 BFGS: 671 09:41:20 -1114.616959 31.066008 BFGS: 672 09:41:20 -1116.291452 31.274984 BFGS: 673 09:41:21 -1117.959002 32.343768 BFGS: 674 09:41:21 -1119.917701 32.412063 BFGS: 675 09:41:21 -1121.910244 32.913655 BFGS: 676 09:41:21 -1124.130594 32.782572 BFGS: 677 09:41:21 -1126.412921 32.950691 BFGS: 678 09:41:22 -1128.842502 32.621839 BFGS: 679 09:41:22 -1131.332428 32.583587 BFGS: 680 09:41:22 -1133.892764 32.132895 BFGS: 681 09:41:22 -1136.499992 31.950812 BFGS: 682 09:41:23 -1139.108204 31.460516 BFGS: 683 09:41:23 -1141.738095 31.192122 BFGS: 684 09:41:23 -1144.316061 30.708542 BFGS: 685 09:41:23 -1146.890122 30.384538 BFGS: 686 09:41:24 -1149.372696 29.940415 BFGS: 687 09:41:24 -1151.827952 29.604326 BFGS: 688 09:41:24 -1154.175645 29.206989 BFGS: 689 09:41:25 -1156.479564 28.880440 BFGS: 690 09:41:25 -1158.672996 28.527805 BFGS: 691 09:41:25 -1160.815679 28.226271 BFGS: 692 09:41:25 -1162.855367 27.919539 BFGS: 693 09:41:26 -1164.852776 27.641598 BFGS: 694 09:41:26 -1166.763970 27.365473 BFGS: 695 09:41:26 -1168.642637 27.108803 BFGS: 696 09:41:27 -1170.452935 26.860366 BFGS: 697 09:41:27 -1172.242886 26.628283 BFGS: 698 09:41:27 -1173.980237 26.394292 BFGS: 699 09:41:28 -1175.709651 26.618621 BFGS: 700 09:41:28 -1177.401490 26.920669 BFGS: 701 09:41:29 -1179.094209 27.260441 BFGS: 702 09:41:29 -1180.763967 27.475459 BFGS: 703 09:41:29 -1182.440052 27.708877 BFGS: 704 09:41:30 -1184.103386 27.826359 BFGS: 705 09:41:30 -1185.777606 27.973427 BFGS: 706 09:41:30 -1187.440700 27.973160 BFGS: 707 09:41:30 -1189.121171 27.986401 BFGS: 708 09:41:31 -1190.796205 27.869264 BFGS: 709 09:41:31 -1192.487668 27.754254 BFGS: 710 09:41:31 -1194.173458 27.592202 BFGS: 711 09:41:32 -1195.874914 27.665288 BFGS: 712 09:41:32 -1197.572182 27.683183 BFGS: 713 09:41:32 -1199.282421 27.686774 BFGS: 714 09:41:32 -1200.987688 27.633168 BFGS: 715 09:41:33 -1202.704526 27.552609 BFGS: 716 09:41:33 -1204.415141 27.404481 BFGS: 717 09:41:33 -1206.142373 27.219053 BFGS: 718 09:41:33 -1207.872470 26.944380 BFGS: 719 09:41:34 -1209.631198 26.594930 BFGS: 720 09:41:34 -1211.422502 26.113246 BFGS: 721 09:41:34 -1213.307661 25.456663 BFGS: 722 09:41:34 -1215.292669 24.452234 BFGS: 723 09:41:35 -1217.319437 22.911223 BFGS: 724 09:41:35 -1219.149034 21.281395 BFGS: 725 09:41:35 -1220.365869 20.475516 BFGS: 726 09:41:35 -1221.429890 19.965689 BFGS: 727 09:41:36 -1222.447582 19.562633 BFGS: 728 09:41:36 -1223.447909 19.231229 BFGS: 729 09:41:36 -1224.436830 18.922016 BFGS: 730 09:41:37 -1225.417806 18.638317 BFGS: 731 09:41:37 -1226.389584 18.355005 BFGS: 732 09:41:37 -1227.352691 18.078227 BFGS: 733 09:41:38 -1228.304336 17.792613 BFGS: 734 09:41:38 -1229.244720 17.505585 BFGS: 735 09:41:38 -1230.170862 17.588864 BFGS: 736 09:41:39 -1231.082516 17.746406 BFGS: 737 09:41:39 -1231.967595 17.903371 BFGS: 738 09:41:39 -1232.823394 18.066932 BFGS: 739 09:41:40 -1233.653271 18.227965 BFGS: 740 09:41:40 -1234.455781 18.391217 BFGS: 741 09:41:41 -1235.233626 18.550183 BFGS: 742 09:41:41 -1235.986106 18.709081 BFGS: 743 09:41:41 -1236.715699 18.864406 BFGS: 744 09:41:42 -1237.422510 19.017719 BFGS: 745 09:41:42 -1238.108653 19.165846 BFGS: 746 09:41:43 -1238.775120 19.311104 BFGS: 747 09:41:43 -1239.423189 19.452292 BFGS: 748 09:41:43 -1240.053956 19.588402 BFGS: 749 09:41:44 -1240.669181 19.719105 BFGS: 750 09:41:44 -1241.269444 19.846832 BFGS: 751 09:41:45 -1241.856043 19.967485 BFGS: 752 09:41:45 -1242.429934 20.083883 BFGS: 753 09:41:45 -1242.992665 20.193045 BFGS: 754 09:41:46 -1243.544759 20.297812 BFGS: 755 09:41:46 -1244.087580 20.396556 BFGS: 756 09:41:47 -1244.621395 20.488598 BFGS: 757 09:41:47 -1245.147571 20.575914 BFGS: 758 09:41:47 -1245.666479 20.660001 BFGS: 759 09:41:48 -1246.179043 20.736467 BFGS: 760 09:41:48 -1246.685751 20.809210 BFGS: 761 09:41:48 -1247.187057 20.876499 BFGS: 762 09:41:49 -1247.683772 20.937890 BFGS: 763 09:41:49 -1248.175900 20.993037 BFGS: 764 09:41:49 -1248.664327 21.042988 BFGS: 765 09:41:50 -1249.149724 21.086583 BFGS: 766 09:41:50 -1249.631770 21.126258 BFGS: 767 09:41:51 -1250.111393 21.159961 BFGS: 768 09:41:51 -1250.588614 21.188376 BFGS: 769 09:41:51 -1251.063786 21.211411 BFGS: 770 09:41:52 -1251.537243 21.230073 BFGS: 771 09:41:52 -1252.009409 21.242647 BFGS: 772 09:41:52 -1252.480085 21.250548 BFGS: 773 09:41:52 -1252.950151 21.252173 BFGS: 774 09:41:53 -1253.419315 21.249199 BFGS: 775 09:41:53 -1253.888079 21.241140 BFGS: 776 09:41:53 -1254.356314 21.229362 BFGS: 777 09:41:53 -1254.825032 21.210533 BFGS: 778 09:41:54 -1255.293296 21.189864 BFGS: 779 09:41:54 -1255.762797 21.160305 BFGS: 780 09:41:54 -1256.232340 21.129886 BFGS: 781 09:41:54 -1256.703437 21.091597 BFGS: 782 09:41:55 -1257.174981 21.051684 BFGS: 783 09:41:55 -1257.648785 21.004502 BFGS: 784 09:41:55 -1258.123061 20.954796 BFGS: 785 09:41:55 -1258.600249 20.896495 BFGS: 786 09:41:56 -1259.078228 20.837637 BFGS: 787 09:41:56 -1259.559553 20.772305 BFGS: 788 09:41:56 -1260.041865 20.708723 BFGS: 789 09:41:56 -1260.528658 20.634000 BFGS: 790 09:41:57 -1261.016240 20.562499 BFGS: 791 09:41:57 -1261.509588 20.479871 BFGS: 792 09:41:57 -1262.002833 20.403231 BFGS: 793 09:41:57 -1262.503183 20.313153 BFGS: 794 09:41:58 -1263.003670 20.230556 BFGS: 795 09:41:58 -1263.512314 20.136088 BFGS: 796 09:41:58 -1264.021280 20.049581 BFGS: 797 09:41:58 -1264.538209 19.951992 BFGS: 798 09:41:58 -1265.057157 19.859377 BFGS: 799 09:41:59 -1265.584642 20.297600 BFGS: 800 09:41:59 -1266.115413 20.703267 BFGS: 801 09:41:59 -1266.655172 21.195435 BFGS: 802 09:41:59 -1267.199941 21.616055 BFGS: 803 09:42:00 -1267.754571 22.105633 BFGS: 804 09:42:00 -1268.316195 22.532922 BFGS: 805 09:42:00 -1268.889944 23.019801 BFGS: 806 09:42:00 -1269.474287 23.449243 BFGS: 807 09:42:00 -1270.074370 23.918892 BFGS: 808 09:42:00 -1270.691136 24.339731 BFGS: 809 09:42:00 -1271.332383 24.789681 BFGS: 810 09:42:00 -1272.003143 25.178134 BFGS: 811 09:42:00 -1272.722176 25.603123 BFGS: 812 09:42:00 -1273.511843 25.904738 BFGS: 813 09:42:00 -1274.442045 26.218873 BFGS: 814 09:42:00 -1275.395635 26.044372 BFGS: 815 09:42:01 -1276.112083 25.711625 BFGS: 816 09:42:01 -1276.802857 25.030264 BFGS: 817 09:42:01 -1277.470789 24.425546 BFGS: 818 09:42:01 -1278.058353 23.789928 BFGS: 819 09:42:01 -1278.604432 23.256484 BFGS: 820 09:42:01 -1279.126869 22.712889 BFGS: 821 09:42:01 -1279.633368 22.215017 BFGS: 822 09:42:01 -1280.129554 21.710611 BFGS: 823 09:42:01 -1280.619799 21.232929 BFGS: 824 09:42:01 -1281.107576 20.746650 BFGS: 825 09:42:01 -1281.597588 20.268721 BFGS: 826 09:42:01 -1282.094043 19.769406 BFGS: 827 09:42:01 -1282.605052 19.257522 BFGS: 828 09:42:01 -1283.142611 19.031635 BFGS: 829 09:42:01 -1283.734131 18.902732 BFGS: 830 09:42:01 -1284.453576 18.695586 BFGS: 831 09:42:02 -1284.943680 18.572678 BFGS: 832 09:42:02 -1285.329466 18.474428 BFGS: 833 09:42:02 -1285.701813 18.405801 BFGS: 834 09:42:02 -1286.068543 18.338947 BFGS: 835 09:42:02 -1286.407905 18.290189 BFGS: 836 09:42:02 -1286.729167 18.242322 BFGS: 837 09:42:02 -1287.035929 18.194662 BFGS: 838 09:42:02 -1287.329750 18.157078 BFGS: 839 09:42:02 -1287.611579 18.118345 BFGS: 840 09:42:03 -1287.881884 18.075814 BFGS: 841 09:42:03 -1288.140604 18.030445 BFGS: 842 09:42:03 -1288.387217 17.986646 BFGS: 843 09:42:03 -1288.621806 17.938117 BFGS: 844 09:42:04 -1288.844190 17.885621 BFGS: 845 09:42:04 -1289.054020 17.828485 BFGS: 846 09:42:04 -1289.250633 17.769389 BFGS: 847 09:42:04 -1289.433927 17.702248 BFGS: 848 09:42:05 -1289.603404 17.633227 BFGS: 849 09:42:05 -1289.759010 17.555031 BFGS: 850 09:42:05 -1289.900364 17.475135 BFGS: 851 09:42:06 -1290.027454 17.385866 BFGS: 852 09:42:06 -1290.140666 17.292137 BFGS: 853 09:42:06 -1290.240376 17.191177 BFGS: 854 09:42:07 -1290.327815 17.095821 BFGS: 855 09:42:07 -1290.405438 16.987204 BFGS: 856 09:42:07 -1290.477658 16.891892 BFGS: 857 09:42:07 -1290.554128 16.796158 BFGS: 858 09:42:08 -1290.656549 16.746308 BFGS: 859 09:42:08 -1290.814265 16.769148 BFGS: 860 09:42:08 -1291.057070 17.036288 BFGS: 861 09:42:08 -1291.233480 17.277376 BFGS: 862 09:42:09 -1291.362135 17.499596 BFGS: 863 09:42:09 -1291.474692 17.693996 BFGS: 864 09:42:09 -1291.580831 17.907258 BFGS: 865 09:42:09 -1291.686682 18.120464 BFGS: 866 09:42:10 -1291.803128 18.388660 BFGS: 867 09:42:10 -1291.951762 18.711535 BFGS: 868 09:42:10 -1292.143357 19.133403 BFGS: 869 09:42:10 -1292.377211 19.392118 BFGS: 870 09:42:11 -1292.503881 19.463387 BFGS: 871 09:42:11 -1292.610035 19.437474 BFGS: 872 09:42:11 -1292.703632 19.411593 BFGS: 873 09:42:12 -1292.787871 19.361383 BFGS: 874 09:42:12 -1292.864170 19.333488 BFGS: 875 09:42:12 -1292.935442 19.305653 BFGS: 876 09:42:13 -1293.004578 19.296061 BFGS: 877 09:42:13 -1293.075645 19.304897 BFGS: 878 09:42:13 -1293.153533 19.334632 BFGS: 879 09:42:13 -1293.243667 19.381008 BFGS: 880 09:42:14 -1293.351262 19.459655 BFGS: 881 09:42:14 -1293.483299 19.553229 BFGS: 882 09:42:14 -1293.646725 19.682477 BFGS: 883 09:42:15 -1293.850955 19.827341 BFGS: 884 09:42:15 -1294.110098 20.014411 BFGS: 885 09:42:15 -1294.433382 20.189900 BFGS: 886 09:42:15 -1294.626578 20.248365 BFGS: 887 09:42:16 -1294.773884 20.176644 BFGS: 888 09:42:16 -1294.899400 20.042311 BFGS: 889 09:42:16 -1295.011591 19.815747 BFGS: 890 09:42:17 -1295.112806 19.522505 BFGS: 891 09:42:17 -1295.204383 19.115801 BFGS: 892 09:42:17 -1295.287663 18.588659 BFGS: 893 09:42:17 -1295.358944 17.926910 BFGS: 894 09:42:18 -1295.423226 17.466926 BFGS: 895 09:42:18 -1295.499783 17.063982 BFGS: 896 09:42:18 -1295.557721 16.914924 BFGS: 897 09:42:19 -1295.613437 16.826097 BFGS: 898 09:42:19 -1295.673110 16.787737 BFGS: 899 09:42:19 -1295.740854 16.747335 BFGS: 900 09:42:20 -1295.819187 16.713161 BFGS: 901 09:42:20 -1295.910204 16.668734 BFGS: 902 09:42:20 -1296.015350 16.615257 BFGS: 903 09:42:20 -1296.135587 16.547718 BFGS: 904 09:42:21 -1296.271553 16.466190 BFGS: 905 09:42:21 -1296.423780 16.368114 BFGS: 906 09:42:22 -1296.592658 16.252771 BFGS: 907 09:42:22 -1296.778563 16.118420 BFGS: 908 09:42:22 -1296.981790 15.963749 BFGS: 909 09:42:23 -1297.202608 15.787022 BFGS: 910 09:42:23 -1297.441176 15.586380 BFGS: 911 09:42:23 -1297.697538 15.359738 BFGS: 912 09:42:24 -1297.971520 15.104662 BFGS: 913 09:42:24 -1298.262666 14.818513 BFGS: 914 09:42:24 -1298.570107 14.498168 BFGS: 915 09:42:25 -1298.892497 14.141974 BFGS: 916 09:42:25 -1299.227891 13.740885 BFGS: 917 09:42:25 -1299.572767 13.299835 BFGS: 918 09:42:25 -1299.923816 12.797751 BFGS: 919 09:42:26 -1300.274673 12.243354 BFGS: 920 09:42:26 -1300.618479 11.602540 BFGS: 921 09:42:26 -1300.945047 10.864780 BFGS: 922 09:42:27 -1301.240657 9.952200 BFGS: 923 09:42:27 -1301.438603 9.071863 BFGS: 924 09:42:27 -1301.575140 8.638296 BFGS: 925 09:42:27 -1301.805289 8.161820 BFGS: 926 09:42:28 -1301.983002 7.910116 BFGS: 927 09:42:28 -1302.151836 7.740999 BFGS: 928 09:42:28 -1302.322105 7.599763 BFGS: 929 09:42:28 -1302.498992 7.465960 BFGS: 930 09:42:29 -1302.686616 7.318600 BFGS: 931 09:42:29 -1302.890384 7.144411 BFGS: 932 09:42:29 -1303.117388 6.924465 BFGS: 933 09:42:30 -1303.379938 6.633277 BFGS: 934 09:42:30 -1303.705159 6.222176 BFGS: 935 09:42:30 -1303.958568 6.241048 BFGS: 936 09:42:30 -1304.190804 6.467599 BFGS: 937 09:42:31 -1304.437677 6.706663 BFGS: 938 09:42:31 -1304.634935 6.863118 BFGS: 939 09:42:31 -1304.816577 6.970473 BFGS: 940 09:42:31 -1304.999207 7.032638 BFGS: 941 09:42:32 -1305.195682 7.047155 BFGS: 942 09:42:32 -1305.432641 6.964718 BFGS: 943 09:42:32 -1305.759804 6.687917 BFGS: 944 09:42:32 -1306.198172 6.146426 BFGS: 945 09:42:33 -1306.758574 5.404438 BFGS: 946 09:42:33 -1307.263939 4.711144 BFGS: 947 09:42:33 -1307.736380 4.008660 BFGS: 948 09:42:33 -1308.192787 3.165461 BFGS: 949 09:42:34 -1308.462772 2.739344 BFGS: 950 09:42:34 -1308.504348 2.687942 BFGS: 951 09:42:34 -1308.540339 2.604172 BFGS: 952 09:42:35 -1308.563398 2.553360 BFGS: 953 09:42:35 -1308.578734 2.524923 BFGS: 954 09:42:35 -1308.589319 2.519564 BFGS: 955 09:42:35 -1308.606849 2.528260 BFGS: 956 09:42:36 -1308.637144 2.538361 BFGS: 957 09:42:36 -1308.687326 2.560705 BFGS: 958 09:42:36 -1308.758404 2.514410 BFGS: 959 09:42:36 -1308.823814 2.543965 BFGS: 960 09:42:37 -1308.892132 2.491491 BFGS: 961 09:42:37 -1308.968881 2.300916 BFGS: 962 09:42:37 -1309.040115 1.970619 BFGS: 963 09:42:37 -1309.062680 1.838679 BFGS: 964 09:42:38 -1309.078962 1.723501 BFGS: 965 09:42:38 -1309.081795 1.682630 BFGS: 966 09:42:38 -1309.083275 1.647156 BFGS: 967 09:42:38 -1309.084100 1.627729 BFGS: 968 09:42:38 -1309.084972 1.609844 BFGS: 969 09:42:38 -1309.086124 1.594939 BFGS: 970 09:42:38 -1309.088622 1.568641 BFGS: 971 09:42:39 -1309.094000 1.525320 BFGS: 972 09:42:39 -1309.106699 1.438508 BFGS: 973 09:42:39 -1309.134327 1.379882 BFGS: 974 09:42:40 -1309.189591 1.403927 BFGS: 975 09:42:40 -1309.276628 1.383485 BFGS: 976 09:42:40 -1309.353320 1.194355 BFGS: 977 09:42:40 -1309.412610 0.805535 BFGS: 978 09:42:41 -1309.441567 0.371042 BFGS: 979 09:42:41 -1309.447492 0.248429 BFGS: 980 09:42:41 -1309.450488 0.213420 BFGS: 981 09:42:42 -1309.451032 0.212746 BFGS: 982 09:42:42 -1309.451232 0.210216 BFGS: 983 09:42:42 -1309.451300 0.209868 BFGS: 984 09:42:43 -1309.451346 0.213359 BFGS: 985 09:42:43 -1309.451370 0.216260 BFGS: 986 09:42:43 -1309.451386 0.220043 BFGS: 987 09:42:43 -1309.451394 0.221184 BFGS: 988 09:42:44 -1309.451400 0.222122 BFGS: 989 09:42:44 -1309.451402 0.221483 BFGS: 990 09:42:44 -1309.451404 0.219935 BFGS: 991 09:42:44 -1309.451405 0.219373 BFGS: 992 09:42:45 -1309.451406 0.217837 BFGS: 993 09:42:45 -1309.451406 0.216913 BFGS: 994 09:42:45 -1309.451409 0.214796 BFGS: 995 09:42:45 -1309.451415 0.212014 BFGS: 996 09:42:46 -1309.451431 0.207209 BFGS: 997 09:42:46 -1309.451471 0.199403 BFGS: 998 09:42:46 -1309.451575 0.196647 BFGS: 999 09:42:46 -1309.451828 0.204634 BFGS: 1000 09:42:46 -1309.452402 0.202182 BFGS: 1001 09:42:47 -1309.453453 0.168943 BFGS: 1002 09:42:47 -1309.454704 0.093730 BFGS: 1003 09:42:47 -1309.455413 0.049283 BFGS: 1004 09:42:47 -1309.455562 0.013518 BFGS: 1005 09:42:48 -1309.455573 0.004431 BFGS: 1006 09:42:48 -1309.455574 0.001777 BFGS: 1007 09:42:48 -1309.455574 0.000561 BFGS: 1008 09:42:48 -1309.455574 0.000173 BFGS: 1009 09:42:49 -1309.455574 0.000102 BFGS: 1010 09:42:49 -1309.455574 0.000046 BFGS: 1011 09:42:49 -1309.455574 0.000010 BFGS: 1012 09:42:49 -1309.455574 0.000003 BFGS: 1013 09:42:49 -1309.455574 0.000001 BFGS: 1014 09:42:50 -1309.455574 0.000000 BFGS: 1015 09:42:50 -1309.455574 0.000000 BFGS: 1016 09:42:50 -1309.455574 0.000000 BFGS: 1017 09:42:50 -1309.455574 0.000000 BFGS: 1018 09:42:51 -1309.455574 0.000000 BFGS: 1019 09:42:51 -1309.455574 0.000000 Minimization converged after 1019 steps. Maximum force component: 5.699993019154468e-09 eV/Angstrom Maximum stress component: 1.2433613207889586e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.86111111 0.75 0.23611111] [0.13888889 0.25 0.26388889] [0.13888889 0.25 0.76388889] [0.86111111 0.75 0.73611111] [0.80555556 0.25 0.93055556] [0.19444444 0.75 0.56944444] [0.19444444 0.75 0.06944444] [0.80555556 0.25 0.43055556] [0.97222222 0.75 0.84722222] [0.02777778 0.25 0.65277778] [0.02777778 0.25 0.15277778] [0.97222222 0.75 0.34722222] [0.63888889 0.75 0.01388889] [0.36111111 0.25 0.48611111] [0.36111111 0.25 0.98611111] [0.63888889 0.75 0.51388889] [0.91666667 0.25 0.04166667] [0.08333333 0.75 0.45833333] [0.08333333 0.75 0.95833333] [0.91666667 0.25 0.54166667] [0.47222222 0.25 0.09722222] [0.52777778 0.75 0.40277778] [0.52777778 0.75 0.90277778] [0.47222222 0.25 0.59722222] [0.58333333 0.25 0.20833333] [0.41666667 0.75 0.29166667] [0.41666667 0.75 0.79166667] [0.58333333 0.25 0.70833333] [0.75 0.75 0.125 ] [0.25 0.25 0.375 ] [0.25 0.25 0.875 ] [0.75 0.75 0.625 ] [0.30555556 0.75 0.18055556] [0.69444444 0.25 0.31944444] [0.69444444 0.25 0.81944444] [0.30555556 0.75 0.68055556]] cellpar = Cell([[4.350188533265825, -2.193486350110904e-16, 1.3885235618508067], [7.6419161019868e-17, 2.8880538746315114, 1.2663365315185303e-16], [-1.518533996033424, 2.947004748175195e-17, 16.77149756928688]]) forces = [[ 1.46620591e-09 1.72500675e-10 -3.53379249e-10] [-1.46620591e-09 1.72500675e-10 3.53379249e-10] [-1.46620591e-09 -1.72500675e-10 3.53379249e-10] [ 1.46620591e-09 -1.72500675e-10 -3.53379249e-10] [ 2.03284593e-10 2.60717380e-09 -8.60645299e-10] [-2.03284593e-10 2.60717380e-09 8.60645299e-10] [-2.03284593e-10 -2.60717380e-09 8.60645299e-10] [ 2.03284593e-10 -2.60717380e-09 -8.60645299e-10] [ 3.26643503e-09 6.82011482e-10 -3.75485069e-10] [-3.26643503e-09 6.82011482e-10 3.75485069e-10] [-3.26643503e-09 -6.82011482e-10 3.75485069e-10] [ 3.26643503e-09 -6.82011482e-10 -3.75485069e-10] [ 4.77101579e-09 1.99499666e-09 1.29616434e-09] [-4.77101579e-09 1.99499666e-09 -1.29616434e-09] [-4.77101579e-09 -1.99499666e-09 -1.29616434e-09] [ 4.77101579e-09 -1.99499666e-09 1.29616434e-09] [-3.52822292e-10 2.35299729e-09 -5.21395013e-09] [ 3.52822292e-10 2.35299729e-09 5.21395013e-09] [ 3.52822292e-10 -2.35299729e-09 5.21395013e-09] [-3.52822292e-10 -2.35299729e-09 -5.21395013e-09] [-2.07396216e-09 -2.48320055e-09 -3.43765431e-10] [ 2.07396216e-09 -2.48320055e-09 3.43765431e-10] [ 2.07396216e-09 2.48320055e-09 3.43765431e-10] [-2.07396216e-09 2.48320055e-09 -3.43765431e-10] [-2.15853582e-09 -2.88863171e-09 -8.60468848e-12] [ 2.15853582e-09 -2.88863171e-09 8.60468848e-12] [ 2.15853582e-09 2.88863171e-09 8.60468848e-12] [-2.15853582e-09 2.88863171e-09 -8.60468848e-12] [ 4.42551450e-09 -1.90322107e-10 2.25808277e-09] [-4.42551450e-09 -1.90322107e-10 -2.25808277e-09] [-4.42551450e-09 1.90322107e-10 -2.25808277e-09] [ 4.42551450e-09 1.90322107e-10 2.25808277e-09] [-5.66155811e-09 5.69999302e-09 6.68461881e-10] [ 5.66155811e-09 5.69999302e-09 -6.68461881e-10] [ 5.66155811e-09 -5.69999302e-09 -6.68461881e-10] [-5.66155811e-09 -5.69999302e-09 6.68461881e-10]] stress = [-1.11330576e-10 8.45305319e-11 1.24336132e-10 4.55851293e-28 2.36166945e-11 4.06044669e-27] energy per atom = -36.37376594113773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP36_14_9e, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.