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 16:24:53 -194.791153 3.6251 BFGS: 1 16:24:54 -196.077675 3.2565 BFGS: 2 16:24:54 -197.023518 2.7408 BFGS: 3 16:24:54 -197.973357 2.3686 BFGS: 4 16:24:54 -198.891252 2.2003 BFGS: 5 16:24:54 -199.836185 2.4432 BFGS: 6 16:24:54 -200.973825 2.8075 BFGS: 7 16:24:54 -202.331441 3.3252 BFGS: 8 16:24:54 -203.704241 4.4184 BFGS: 9 16:24:54 -204.815119 6.9612 BFGS: 10 16:24:54 -207.521832 4.0086 BFGS: 11 16:24:54 -209.826881 3.5874 BFGS: 12 16:24:54 -212.151037 3.8633 BFGS: 13 16:24:54 -214.512029 4.1823 BFGS: 14 16:24:54 -216.967218 4.8684 BFGS: 15 16:24:54 -219.616861 5.8019 BFGS: 16 16:24:54 -222.588505 6.4916 BFGS: 17 16:24:54 -225.911093 6.8929 BFGS: 18 16:24:54 -229.692708 7.1653 BFGS: 19 16:24:54 -234.048956 7.7176 BFGS: 20 16:24:54 -238.834372 8.1227 BFGS: 21 16:24:54 -243.907147 8.2805 BFGS: 22 16:24:54 -249.117150 8.1769 BFGS: 23 16:24:54 -254.373909 8.0124 BFGS: 24 16:24:54 -259.816882 8.4390 BFGS: 25 16:24:54 -264.815783 8.5934 BFGS: 26 16:24:54 -269.409701 8.1816 BFGS: 27 16:24:54 -273.700009 7.7253 BFGS: 28 16:24:54 -277.711815 5.8825 BFGS: 29 16:24:54 -280.682740 7.3010 BFGS: 30 16:24:54 -282.720785 9.5455 BFGS: 31 16:24:54 -285.105597 11.5523 BFGS: 32 16:24:54 -287.567411 13.5074 BFGS: 33 16:24:54 -289.832066 15.5306 BFGS: 34 16:24:54 -291.702932 18.1052 BFGS: 35 16:24:54 -293.640211 18.8015 BFGS: 36 16:24:54 -295.539195 20.1356 BFGS: 37 16:24:54 -297.468793 20.6797 BFGS: 38 16:24:54 -299.476314 21.4259 BFGS: 39 16:24:54 -301.570770 21.7526 BFGS: 40 16:24:55 -303.778838 22.0309 BFGS: 41 16:24:55 -306.118747 21.7708 BFGS: 42 16:24:55 -308.612083 21.8930 BFGS: 43 16:24:55 -311.257420 22.1167 BFGS: 44 16:24:55 -314.054555 21.0052 BFGS: 45 16:24:55 -316.912346 20.6043 BFGS: 46 16:24:55 -319.929370 18.7710 BFGS: 47 16:24:55 -322.828038 17.4994 BFGS: 48 16:24:55 -325.959286 15.8400 BFGS: 49 16:24:55 -328.935583 15.9072 BFGS: 50 16:24:55 -332.064486 16.9836 BFGS: 51 16:24:55 -335.421192 17.6293 BFGS: 52 16:24:55 -339.094372 18.1551 BFGS: 53 16:24:55 -343.370887 17.9800 BFGS: 54 16:24:55 -347.379403 15.6752 BFGS: 55 16:24:55 -351.045839 14.6853 BFGS: 56 16:24:55 -354.492834 12.7446 BFGS: 57 16:24:55 -357.876829 11.8729 BFGS: 58 16:24:55 -361.215773 10.5369 BFGS: 59 16:24:55 -364.473929 9.8140 BFGS: 60 16:24:55 -367.690916 9.6225 BFGS: 61 16:24:55 -370.910908 9.9510 BFGS: 62 16:24:55 -374.144740 10.1654 BFGS: 63 16:24:56 -377.399910 10.2372 BFGS: 64 16:24:56 -380.691759 10.1656 BFGS: 65 16:24:56 -384.013913 9.9314 BFGS: 66 16:24:56 -387.208722 9.6140 BFGS: 67 16:24:56 -390.246426 9.3899 BFGS: 68 16:24:56 -393.166280 9.1632 BFGS: 69 16:24:56 -395.979134 9.0474 BFGS: 70 16:24:56 -398.699401 9.2385 BFGS: 71 16:24:56 -401.293403 9.4001 BFGS: 72 16:24:56 -403.757910 9.4753 BFGS: 73 16:24:56 -406.030797 9.5249 BFGS: 74 16:24:57 -408.130968 9.4700 BFGS: 75 16:24:57 -410.032042 9.4040 BFGS: 76 16:24:57 -411.785731 9.2766 BFGS: 77 16:24:57 -413.405974 9.1444 BFGS: 78 16:24:57 -414.930720 8.9880 BFGS: 79 16:24:57 -416.376925 8.8262 BFGS: 80 16:24:57 -417.767050 8.6781 BFGS: 81 16:24:57 -419.111599 8.4974 BFGS: 82 16:24:57 -420.438545 8.3016 BFGS: 83 16:24:57 -421.768663 8.0905 BFGS: 84 16:24:57 -423.123405 7.8674 BFGS: 85 16:24:57 -424.523113 7.6324 BFGS: 86 16:24:57 -425.938254 7.9148 BFGS: 87 16:24:57 -427.319512 8.4816 BFGS: 88 16:24:58 -428.666149 9.0190 BFGS: 89 16:24:58 -429.985629 9.5892 BFGS: 90 16:24:58 -431.307326 10.0777 BFGS: 91 16:24:58 -432.624922 10.6240 BFGS: 92 16:24:58 -433.953966 11.0687 BFGS: 93 16:24:58 -435.303699 11.5514 BFGS: 94 16:24:58 -436.721960 11.9085 BFGS: 95 16:24:58 -438.297005 12.2056 BFGS: 96 16:24:58 -439.886367 12.3898 BFGS: 97 16:24:59 -441.373850 12.6185 BFGS: 98 16:24:59 -442.746458 12.5159 BFGS: 99 16:25:00 -444.055340 12.5770 BFGS: 100 16:25:00 -445.262509 12.1182 BFGS: 101 16:25:00 -446.450437 11.8162 BFGS: 102 16:25:00 -447.483881 10.9372 BFGS: 103 16:25:01 -448.523019 10.1815 BFGS: 104 16:25:01 -449.532313 8.5380 BFGS: 105 16:25:01 -450.555242 7.2225 BFGS: 106 16:25:01 -451.695046 5.5024 BFGS: 107 16:25:02 -452.928745 5.2609 BFGS: 108 16:25:02 -454.308348 4.6512 BFGS: 109 16:25:02 -455.581780 4.1018 BFGS: 110 16:25:02 -456.651426 4.2529 BFGS: 111 16:25:03 -457.526996 4.4863 BFGS: 112 16:25:03 -458.220593 4.7248 BFGS: 113 16:25:03 -458.822531 5.0092 BFGS: 114 16:25:03 -459.359073 5.2505 BFGS: 115 16:25:03 -459.859343 5.4638 BFGS: 116 16:25:03 -460.335782 5.6561 BFGS: 117 16:25:04 -460.798113 5.8350 BFGS: 118 16:25:04 -461.251795 6.0048 BFGS: 119 16:25:04 -461.700780 6.1692 BFGS: 120 16:25:04 -462.147486 6.3307 BFGS: 121 16:25:04 -462.593823 6.4930 BFGS: 122 16:25:05 -463.040672 6.6566 BFGS: 123 16:25:05 -463.488459 6.8269 BFGS: 124 16:25:05 -463.940879 6.9973 BFGS: 125 16:25:05 -464.398148 7.1745 BFGS: 126 16:25:05 -464.862785 7.3647 BFGS: 127 16:25:06 -465.334444 7.5717 BFGS: 128 16:25:06 -465.810838 7.7954 BFGS: 129 16:25:06 -466.289278 8.0372 BFGS: 130 16:25:07 -466.763746 8.2858 BFGS: 131 16:25:07 -467.228341 8.5379 BFGS: 132 16:25:07 -467.686615 8.7928 BFGS: 133 16:25:07 -468.141094 9.0499 BFGS: 134 16:25:07 -468.594493 9.3105 BFGS: 135 16:25:07 -469.045922 9.5716 BFGS: 136 16:25:07 -469.494757 9.8348 BFGS: 137 16:25:07 -469.939638 10.1002 BFGS: 138 16:25:08 -470.389490 10.3664 BFGS: 139 16:25:08 -470.832741 10.6300 BFGS: 140 16:25:08 -471.274717 10.8889 BFGS: 141 16:25:08 -471.708736 11.1464 BFGS: 142 16:25:08 -472.139789 11.3955 BFGS: 143 16:25:08 -472.559272 11.6346 BFGS: 144 16:25:08 -472.976462 11.8581 BFGS: 145 16:25:09 -473.508215 12.0690 BFGS: 146 16:25:09 -474.019589 12.2369 BFGS: 147 16:25:09 -474.520159 12.3736 BFGS: 148 16:25:09 -475.013020 12.4811 BFGS: 149 16:25:09 -475.503865 12.5751 BFGS: 150 16:25:09 -475.995886 12.6498 BFGS: 151 16:25:10 -476.489917 12.7079 BFGS: 152 16:25:10 -476.990563 12.7522 BFGS: 153 16:25:10 -477.497757 12.7892 BFGS: 154 16:25:10 -478.014675 12.8149 BFGS: 155 16:25:10 -478.539710 12.8325 BFGS: 156 16:25:10 -479.076564 12.8419 BFGS: 157 16:25:10 -479.623150 12.8442 BFGS: 158 16:25:11 -480.180691 13.0090 BFGS: 159 16:25:11 -480.747911 13.3672 BFGS: 160 16:25:11 -481.324353 13.7293 BFGS: 161 16:25:11 -481.905014 14.0935 BFGS: 162 16:25:12 -482.452120 14.4362 BFGS: 163 16:25:12 -483.019345 14.7925 BFGS: 164 16:25:12 -483.595312 15.1399 BFGS: 165 16:25:12 -484.174662 15.4652 BFGS: 166 16:25:12 -484.748666 15.7640 BFGS: 167 16:25:13 -485.317227 16.0315 BFGS: 168 16:25:13 -485.878047 16.2749 BFGS: 169 16:25:13 -486.433620 16.4737 BFGS: 170 16:25:13 -486.981837 16.6530 BFGS: 171 16:25:13 -487.526687 16.7815 BFGS: 172 16:25:13 -488.065530 16.8980 BFGS: 173 16:25:14 -488.603522 16.9624 BFGS: 174 16:25:14 -489.136300 17.0223 BFGS: 175 16:25:14 -489.669686 17.0300 BFGS: 176 16:25:14 -490.204608 17.0387 BFGS: 177 16:25:14 -490.734858 17.0287 BFGS: 178 16:25:14 -491.278048 16.9665 BFGS: 179 16:25:15 -491.811632 16.9674 BFGS: 180 16:25:15 -492.362650 16.8598 BFGS: 181 16:25:15 -492.911034 16.8483 BFGS: 182 16:25:15 -493.468017 16.7489 BFGS: 183 16:25:15 -494.026846 16.7099 BFGS: 184 16:25:15 -494.591151 16.6138 BFGS: 185 16:25:15 -495.158734 16.5554 BFGS: 186 16:25:16 -495.732583 16.4549 BFGS: 187 16:25:16 -496.310473 16.3857 BFGS: 188 16:25:16 -496.896153 16.2759 BFGS: 189 16:25:16 -497.488008 16.1895 BFGS: 190 16:25:16 -498.089064 16.0687 BFGS: 191 16:25:16 -498.698509 15.9666 BFGS: 192 16:25:17 -499.317740 15.8353 BFGS: 193 16:25:17 -499.947313 15.7157 BFGS: 194 16:25:17 -500.590190 15.5697 BFGS: 195 16:25:17 -501.245728 15.4338 BFGS: 196 16:25:17 -501.915909 15.2759 BFGS: 197 16:25:17 -502.599897 15.1260 BFGS: 198 16:25:17 -503.299516 14.9582 BFGS: 199 16:25:17 -504.014355 14.8767 BFGS: 200 16:25:18 -504.745230 14.8573 BFGS: 201 16:25:18 -505.491740 14.8379 BFGS: 202 16:25:18 -506.255002 14.8075 BFGS: 203 16:25:18 -507.036084 14.7807 BFGS: 204 16:25:18 -507.834459 14.7447 BFGS: 205 16:25:18 -508.649988 14.7065 BFGS: 206 16:25:18 -509.484180 14.6639 BFGS: 207 16:25:18 -510.330688 14.6085 BFGS: 208 16:25:18 -511.199443 14.5658 BFGS: 209 16:25:19 -512.084618 14.4886 BFGS: 210 16:25:19 -512.988451 14.4178 BFGS: 211 16:25:19 -513.890949 14.3296 BFGS: 212 16:25:19 -514.821079 14.2404 BFGS: 213 16:25:19 -515.738724 14.1350 BFGS: 214 16:25:19 -516.681553 14.0286 BFGS: 215 16:25:20 -517.650931 13.9039 BFGS: 216 16:25:20 -518.641224 13.7691 BFGS: 217 16:25:20 -519.639112 13.6258 BFGS: 218 16:25:20 -520.657593 13.4697 BFGS: 219 16:25:20 -521.449932 13.3520 BFGS: 220 16:25:21 -522.434633 13.1925 BFGS: 221 16:25:21 -523.436092 13.0205 BFGS: 222 16:25:21 -524.439220 12.8451 BFGS: 223 16:25:21 -525.442214 12.6605 BFGS: 224 16:25:21 -526.444212 12.4673 BFGS: 225 16:25:21 -527.444222 12.2655 BFGS: 226 16:25:21 -528.441814 12.0526 BFGS: 227 16:25:22 -529.439643 11.8307 BFGS: 228 16:25:22 -530.435376 11.6063 BFGS: 229 16:25:22 -531.427109 11.7269 BFGS: 230 16:25:22 -532.417849 11.8714 BFGS: 231 16:25:22 -533.405977 12.0186 BFGS: 232 16:25:22 -534.391684 12.1645 BFGS: 233 16:25:22 -535.376905 12.3117 BFGS: 234 16:25:22 -536.358497 12.5113 BFGS: 235 16:25:22 -537.340667 12.8928 BFGS: 236 16:25:22 -538.319663 13.2698 BFGS: 237 16:25:23 -539.299772 13.6420 BFGS: 238 16:25:23 -540.277047 14.0070 BFGS: 239 16:25:23 -541.255827 14.3635 BFGS: 240 16:25:23 -542.229378 14.7106 BFGS: 241 16:25:23 -543.205996 15.0442 BFGS: 242 16:25:23 -544.173174 15.3687 BFGS: 243 16:25:23 -545.150846 15.6692 BFGS: 244 16:25:24 -546.108959 15.9695 BFGS: 245 16:25:24 -547.081052 16.2347 BFGS: 246 16:25:24 -548.034774 16.4991 BFGS: 247 16:25:24 -548.999644 16.7329 BFGS: 248 16:25:24 -549.942924 16.9514 BFGS: 249 16:25:24 -550.885750 17.1430 BFGS: 250 16:25:24 -551.808132 17.3194 BFGS: 251 16:25:24 -552.726596 17.4685 BFGS: 252 16:25:24 -553.627207 17.6095 BFGS: 253 16:25:24 -554.524359 17.7150 BFGS: 254 16:25:24 -555.404090 17.8240 BFGS: 255 16:25:25 -556.282910 17.8932 BFGS: 256 16:25:25 -557.148932 17.9723 BFGS: 257 16:25:25 -558.013479 18.0148 BFGS: 258 16:25:25 -558.872993 18.0640 BFGS: 259 16:25:25 -559.725338 18.0982 BFGS: 260 16:25:25 -560.591894 18.1061 BFGS: 261 16:25:25 -561.436805 18.1472 BFGS: 262 16:25:25 -562.316871 18.1135 BFGS: 263 16:25:25 -563.166972 18.1597 BFGS: 264 16:25:25 -564.057307 18.1086 BFGS: 265 16:25:25 -564.919988 18.1499 BFGS: 266 16:25:26 -565.819571 18.0975 BFGS: 267 16:25:26 -566.703983 18.1202 BFGS: 268 16:25:26 -567.611878 18.0830 BFGS: 269 16:25:26 -568.513635 18.2729 BFGS: 270 16:25:26 -569.429186 18.6054 BFGS: 271 16:25:26 -570.345962 18.9244 BFGS: 272 16:25:26 -571.270502 19.2564 BFGS: 273 16:25:26 -572.197016 19.5747 BFGS: 274 16:25:26 -573.129757 19.9062 BFGS: 275 16:25:26 -574.061489 20.2248 BFGS: 276 16:25:27 -574.999311 20.5495 BFGS: 277 16:25:27 -575.935688 20.8658 BFGS: 278 16:25:27 -576.875563 21.1840 BFGS: 279 16:25:27 -577.814858 21.4936 BFGS: 280 16:25:27 -578.755909 21.7987 BFGS: 281 16:25:27 -579.694566 22.1024 BFGS: 282 16:25:27 -580.634907 22.4008 BFGS: 283 16:25:27 -581.573786 22.6904 BFGS: 284 16:25:27 -582.512072 22.9779 BFGS: 285 16:25:27 -583.447328 23.2571 BFGS: 286 16:25:27 -584.383001 23.5385 BFGS: 287 16:25:27 -585.317697 23.8310 BFGS: 288 16:25:27 -586.249482 24.1215 BFGS: 289 16:25:27 -587.180330 24.4158 BFGS: 290 16:25:27 -588.104197 24.7150 BFGS: 291 16:25:27 -589.032917 25.0063 BFGS: 292 16:25:27 -589.956938 25.3035 BFGS: 293 16:25:27 -590.883102 25.5903 BFGS: 294 16:25:27 -591.802602 25.8786 BFGS: 295 16:25:27 -592.726231 26.1512 BFGS: 296 16:25:27 -593.641306 26.4235 BFGS: 297 16:25:27 -594.561070 26.6734 BFGS: 298 16:25:27 -595.470630 26.9200 BFGS: 299 16:25:27 -596.388388 27.1421 BFGS: 300 16:25:27 -597.293330 27.3622 BFGS: 301 16:25:27 -598.211681 27.5467 BFGS: 302 16:25:27 -599.114100 27.9554 BFGS: 303 16:25:27 -600.027982 27.9330 BFGS: 304 16:25:27 -600.913100 28.3212 BFGS: 305 16:25:28 -601.779262 28.1680 BFGS: 306 16:25:28 -602.618043 28.4101 BFGS: 307 16:25:28 -603.438416 28.2958 BFGS: 308 16:25:28 -604.233787 28.3601 BFGS: 309 16:25:28 -605.015722 28.4043 BFGS: 310 16:25:28 -605.778030 28.4420 BFGS: 311 16:25:28 -606.531545 28.4894 BFGS: 312 16:25:28 -607.269227 28.5345 BFGS: 313 16:25:28 -608.004253 28.5838 BFGS: 314 16:25:28 -608.729930 28.6449 BFGS: 315 16:25:28 -609.457241 28.7079 BFGS: 316 16:25:28 -610.180843 28.7923 BFGS: 317 16:25:28 -610.907472 28.8759 BFGS: 318 16:25:28 -611.634271 28.9791 BFGS: 319 16:25:28 -612.366590 29.0840 BFGS: 320 16:25:28 -613.102739 29.2092 BFGS: 321 16:25:28 -613.846616 29.3377 BFGS: 322 16:25:28 -614.598049 29.4830 BFGS: 323 16:25:28 -615.359780 29.6320 BFGS: 324 16:25:28 -616.130196 29.7968 BFGS: 325 16:25:28 -616.912489 29.9642 BFGS: 326 16:25:28 -617.705494 30.1481 BFGS: 327 16:25:28 -618.512302 30.3288 BFGS: 328 16:25:28 -619.333866 30.5251 BFGS: 329 16:25:28 -620.170356 30.7218 BFGS: 330 16:25:28 -621.024558 30.9282 BFGS: 331 16:25:28 -621.896783 31.1328 BFGS: 332 16:25:28 -622.787358 31.3426 BFGS: 333 16:25:28 -623.694924 31.5463 BFGS: 334 16:25:28 -624.622373 31.7600 BFGS: 335 16:25:29 -625.567598 31.9590 BFGS: 336 16:25:29 -626.534816 32.1661 BFGS: 337 16:25:29 -627.520161 32.3540 BFGS: 338 16:25:29 -628.528653 32.5474 BFGS: 339 16:25:29 -629.556328 32.7185 BFGS: 340 16:25:29 -630.603552 32.8918 BFGS: 341 16:25:29 -631.668011 33.0447 BFGS: 342 16:25:29 -632.741947 33.1952 BFGS: 343 16:25:29 -633.812303 33.3176 BFGS: 344 16:25:29 -634.889183 33.4401 BFGS: 345 16:25:29 -635.964722 33.5397 BFGS: 346 16:25:29 -637.051117 33.6357 BFGS: 347 16:25:30 -638.139189 33.7089 BFGS: 348 16:25:30 -639.241500 33.7813 BFGS: 349 16:25:30 -640.346226 33.8362 BFGS: 350 16:25:30 -641.465581 33.8881 BFGS: 351 16:25:30 -642.592028 33.9259 BFGS: 352 16:25:30 -643.730112 33.9628 BFGS: 353 16:25:30 -644.878131 33.9918 BFGS: 354 16:25:31 -646.037732 34.0184 BFGS: 355 16:25:31 -647.206297 34.0385 BFGS: 356 16:25:31 -648.387015 34.0611 BFGS: 357 16:25:31 -649.577535 34.0785 BFGS: 358 16:25:31 -650.779456 34.0985 BFGS: 359 16:25:31 -651.990114 34.1163 BFGS: 360 16:25:32 -653.212512 34.1363 BFGS: 361 16:25:32 -654.443893 34.1557 BFGS: 362 16:25:32 -655.688748 34.1787 BFGS: 363 16:25:32 -656.943936 34.1991 BFGS: 364 16:25:32 -658.211467 34.2239 BFGS: 365 16:25:32 -659.488315 34.2456 BFGS: 366 16:25:32 -660.778092 34.2746 BFGS: 367 16:25:33 -662.077477 34.2973 BFGS: 368 16:25:33 -663.389862 34.3230 BFGS: 369 16:25:33 -664.711521 34.3444 BFGS: 370 16:25:33 -666.049574 34.3741 BFGS: 371 16:25:33 -667.395816 34.3929 BFGS: 372 16:25:33 -668.760523 34.4213 BFGS: 373 16:25:34 -670.133967 34.4223 BFGS: 374 16:25:34 -671.531452 34.4572 BFGS: 375 16:25:34 -672.934029 34.4513 BFGS: 376 16:25:34 -674.368611 34.4902 BFGS: 377 16:25:34 -675.807309 34.4734 BFGS: 378 16:25:34 -677.287873 34.5358 BFGS: 379 16:25:34 -678.769704 34.5042 BFGS: 380 16:25:35 -680.305197 34.5996 BFGS: 381 16:25:35 -681.832411 34.5495 BFGS: 382 16:25:35 -683.429025 34.6888 BFGS: 383 16:25:35 -685.008685 34.6146 BFGS: 384 16:25:35 -686.649312 34.7537 BFGS: 385 16:25:35 -688.282806 34.6719 BFGS: 386 16:25:36 -690.003259 34.7931 BFGS: 387 16:25:36 -691.715898 34.6558 BFGS: 388 16:25:36 -693.533263 34.7174 BFGS: 389 16:25:36 -695.340288 34.4721 BFGS: 390 16:25:36 -697.267206 34.4125 BFGS: 391 16:25:36 -699.182788 34.0305 BFGS: 392 16:25:37 -701.219217 33.7958 BFGS: 393 16:25:37 -703.235968 33.2718 BFGS: 394 16:25:37 -705.342093 32.8318 BFGS: 395 16:25:37 -707.397359 32.1490 BFGS: 396 16:25:37 -709.483067 31.4953 BFGS: 397 16:25:38 -711.455683 30.6147 BFGS: 398 16:25:38 -713.400926 29.7091 BFGS: 399 16:25:38 -715.216257 28.6185 BFGS: 400 16:25:38 -717.013247 27.5423 BFGS: 401 16:25:38 -718.712957 26.4014 BFGS: 402 16:25:38 -720.428914 25.3543 BFGS: 403 16:25:39 -722.076080 24.7716 BFGS: 404 16:25:39 -723.787355 25.0089 BFGS: 405 16:25:39 -725.459340 25.0643 BFGS: 406 16:25:39 -727.250928 25.3491 BFGS: 407 16:25:39 -729.028331 25.3337 BFGS: 408 16:25:40 -730.947522 25.6404 BFGS: 409 16:25:40 -732.812140 25.5330 BFGS: 410 16:25:40 -734.716640 25.7824 BFGS: 411 16:25:40 -736.603970 25.6125 BFGS: 412 16:25:40 -738.542841 25.7604 BFGS: 413 16:25:40 -740.489667 25.5695 BFGS: 414 16:25:41 -742.485280 25.6081 BFGS: 415 16:25:41 -744.503760 25.3973 BFGS: 416 16:25:41 -746.564330 25.3529 BFGS: 417 16:25:41 -748.653024 25.1201 BFGS: 418 16:25:41 -750.773349 25.0101 BFGS: 419 16:25:41 -752.920297 24.7446 BFGS: 420 16:25:42 -755.090503 24.5623 BFGS: 421 16:25:42 -757.280794 24.2561 BFGS: 422 16:25:42 -759.484275 24.0127 BFGS: 423 16:25:42 -761.701634 23.6661 BFGS: 424 16:25:42 -763.921287 23.3549 BFGS: 425 16:25:43 -766.146108 22.9774 BFGS: 426 16:25:43 -768.361801 22.6167 BFGS: 427 16:25:43 -770.570577 22.9612 BFGS: 428 16:25:43 -772.758943 23.4026 BFGS: 429 16:25:43 -774.927489 23.8462 BFGS: 430 16:25:43 -777.060854 24.2080 BFGS: 431 16:25:44 -779.152677 24.5658 BFGS: 432 16:25:44 -781.170498 24.8289 BFGS: 433 16:25:44 -783.061579 25.0933 BFGS: 434 16:25:44 -785.578768 25.0243 BFGS: 435 16:25:44 -787.728123 25.1200 BFGS: 436 16:25:44 -789.840476 25.2336 BFGS: 437 16:25:45 -791.918274 25.2852 BFGS: 438 16:25:45 -793.965362 25.3314 BFGS: 439 16:25:45 -795.973227 25.3272 BFGS: 440 16:25:45 -797.957864 25.3184 BFGS: 441 16:25:45 -799.904790 25.2632 BFGS: 442 16:25:45 -801.825315 25.2036 BFGS: 443 16:25:46 -803.713748 25.1023 BFGS: 444 16:25:46 -805.580982 25.0049 BFGS: 445 16:25:46 -807.412868 24.8651 BFGS: 446 16:25:46 -809.225370 24.7395 BFGS: 447 16:25:46 -810.999328 24.5546 BFGS: 448 16:25:46 -812.761610 24.4108 BFGS: 449 16:25:46 -814.472481 24.1660 BFGS: 450 16:25:46 -816.188578 24.0383 BFGS: 451 16:25:47 -817.827814 23.7128 BFGS: 452 16:25:47 -819.505827 23.6303 BFGS: 453 16:25:47 -821.074716 23.5497 BFGS: 454 16:25:47 -822.698174 23.5328 BFGS: 455 16:25:47 -824.231519 23.4915 BFGS: 456 16:25:47 -825.786430 23.4008 BFGS: 457 16:25:47 -827.284377 23.3139 BFGS: 458 16:25:48 -828.785897 23.1522 BFGS: 459 16:25:48 -830.246065 23.0260 BFGS: 460 16:25:48 -831.703083 22.8063 BFGS: 461 16:25:48 -833.124932 22.6359 BFGS: 462 16:25:48 -834.540837 22.3526 BFGS: 463 16:25:48 -835.924236 22.1608 BFGS: 464 16:25:48 -837.305683 21.8077 BFGS: 465 16:25:48 -838.651389 21.6190 BFGS: 466 16:25:49 -840.004063 21.1806 BFGS: 467 16:25:49 -841.312950 21.0305 BFGS: 468 16:25:49 -842.631622 20.5254 BFGS: 469 16:25:49 -843.912572 20.3857 BFGS: 470 16:25:49 -845.151692 20.1103 BFGS: 471 16:25:49 -846.384164 20.0495 BFGS: 472 16:25:49 -847.565707 20.3103 BFGS: 473 16:25:50 -848.742397 20.8448 BFGS: 474 16:25:50 -849.883022 21.2534 BFGS: 475 16:25:50 -851.025809 21.7282 BFGS: 476 16:25:50 -852.141705 22.1094 BFGS: 477 16:25:50 -853.267641 22.5171 BFGS: 478 16:25:50 -854.377015 22.8765 BFGS: 479 16:25:50 -855.497525 23.2020 BFGS: 480 16:25:51 -856.619725 23.5147 BFGS: 481 16:25:51 -857.754280 23.7685 BFGS: 482 16:25:51 -858.904099 24.0108 BFGS: 483 16:25:51 -860.069128 24.1895 BFGS: 484 16:25:51 -861.253906 24.4339 BFGS: 485 16:25:51 -862.456644 24.6896 BFGS: 486 16:25:51 -863.679911 24.8995 BFGS: 487 16:25:52 -864.920439 25.0614 BFGS: 488 16:25:52 -866.171593 25.2095 BFGS: 489 16:25:52 -867.452420 25.3107 BFGS: 490 16:25:52 -868.785749 25.3714 BFGS: 491 16:25:52 -870.195628 25.3617 BFGS: 492 16:25:52 -871.646272 25.3111 BFGS: 493 16:25:52 -873.140808 25.1918 BFGS: 494 16:25:53 -874.685341 25.0297 BFGS: 495 16:25:53 -876.282060 24.8048 BFGS: 496 16:25:53 -877.932266 24.5470 BFGS: 497 16:25:53 -879.636877 24.2474 BFGS: 498 16:25:53 -881.391303 23.9204 BFGS: 499 16:25:53 -883.183432 23.5681 BFGS: 500 16:25:53 -885.006469 23.1870 BFGS: 501 16:25:53 -886.850710 22.7950 BFGS: 502 16:25:54 -888.706381 22.3862 BFGS: 503 16:25:54 -890.562564 21.9707 BFGS: 504 16:25:54 -892.402804 21.5379 BFGS: 505 16:25:54 -894.207227 21.1003 BFGS: 506 16:25:54 -895.963784 20.6505 BFGS: 507 16:25:54 -897.651244 20.1863 BFGS: 508 16:25:55 -899.261538 19.7143 BFGS: 509 16:25:55 -900.782198 19.4660 BFGS: 510 16:25:55 -902.219057 19.5177 BFGS: 511 16:25:55 -903.583137 19.5511 BFGS: 512 16:25:55 -904.889727 19.5567 BFGS: 513 16:25:55 -906.154773 19.5339 BFGS: 514 16:25:56 -907.395113 19.4670 BFGS: 515 16:25:56 -908.633830 19.3692 BFGS: 516 16:25:56 -909.882568 19.2261 BFGS: 517 16:25:56 -911.154632 19.0648 BFGS: 518 16:25:56 -912.447308 18.8537 BFGS: 519 16:25:56 -913.708566 18.6437 BFGS: 520 16:25:57 -914.960395 18.3909 BFGS: 521 16:25:57 -916.192623 18.1707 BFGS: 522 16:25:57 -917.428292 17.8993 BFGS: 523 16:25:57 -918.656604 17.6590 BFGS: 524 16:25:57 -919.891372 17.3954 BFGS: 525 16:25:58 -921.131145 17.1395 BFGS: 526 16:25:58 -922.377831 16.8782 BFGS: 527 16:25:58 -923.635396 16.6163 BFGS: 528 16:25:58 -924.899978 16.3556 BFGS: 529 16:25:59 -926.176133 16.0935 BFGS: 530 16:25:59 -927.458846 15.8379 BFGS: 531 16:25:59 -928.753385 15.5687 BFGS: 532 16:25:59 -930.049020 15.3130 BFGS: 533 16:25:59 -931.356902 15.0378 BFGS: 534 16:26:00 -932.657095 14.7778 BFGS: 535 16:26:00 -933.966329 14.4982 BFGS: 536 16:26:00 -935.257264 14.2346 BFGS: 537 16:26:00 -936.550419 13.9449 BFGS: 538 16:26:01 -937.809228 13.6752 BFGS: 539 16:26:01 -939.062627 13.3736 BFGS: 540 16:26:01 -940.261441 13.0954 BFGS: 541 16:26:01 -941.450734 13.3469 BFGS: 542 16:26:01 -942.556436 14.0968 BFGS: 543 16:26:02 -943.646425 14.9252 BFGS: 544 16:26:02 -944.629343 15.8010 BFGS: 545 16:26:02 -945.614896 16.7315 BFGS: 546 16:26:02 -946.518323 17.6870 BFGS: 547 16:26:03 -947.444499 18.6185 BFGS: 548 16:26:03 -948.336242 19.5373 BFGS: 549 16:26:03 -949.250061 20.3441 BFGS: 550 16:26:03 -950.163581 21.1029 BFGS: 551 16:26:04 -951.085173 21.7368 BFGS: 552 16:26:04 -952.013786 22.3180 BFGS: 553 16:26:04 -952.945008 22.8060 BFGS: 554 16:26:04 -953.878641 23.2491 BFGS: 555 16:26:05 -954.811455 23.6326 BFGS: 556 16:26:05 -955.742390 23.9839 BFGS: 557 16:26:05 -956.671989 24.2961 BFGS: 558 16:26:05 -957.599963 24.5851 BFGS: 559 16:26:05 -958.524265 24.8475 BFGS: 560 16:26:06 -959.446006 25.0919 BFGS: 561 16:26:06 -960.365441 25.3151 BFGS: 562 16:26:06 -961.282134 25.5225 BFGS: 563 16:26:06 -962.195985 25.7119 BFGS: 564 16:26:07 -963.106787 25.8862 BFGS: 565 16:26:07 -964.014526 26.0447 BFGS: 566 16:26:07 -964.919174 26.1890 BFGS: 567 16:26:07 -965.819270 26.3189 BFGS: 568 16:26:08 -966.716391 26.4379 BFGS: 569 16:26:08 -967.610597 26.5433 BFGS: 570 16:26:08 -968.501804 26.6388 BFGS: 571 16:26:08 -969.390722 26.7213 BFGS: 572 16:26:09 -970.277538 26.7944 BFGS: 573 16:26:09 -971.162450 26.8575 BFGS: 574 16:26:09 -972.046694 26.9105 BFGS: 575 16:26:09 -972.929694 26.9570 BFGS: 576 16:26:10 -973.813140 26.9910 BFGS: 577 16:26:10 -974.697397 27.0225 BFGS: 578 16:26:10 -975.581585 27.0394 BFGS: 579 16:26:10 -976.467825 27.4047 BFGS: 580 16:26:10 -977.356869 27.8607 BFGS: 581 16:26:11 -978.248655 28.2922 BFGS: 582 16:26:11 -979.144140 28.7134 BFGS: 583 16:26:11 -980.042710 29.1127 BFGS: 584 16:26:11 -980.944809 29.4935 BFGS: 585 16:26:12 -981.850966 29.8555 BFGS: 586 16:26:12 -982.761535 30.1979 BFGS: 587 16:26:12 -983.676119 30.5209 BFGS: 588 16:26:12 -984.594208 30.8247 BFGS: 589 16:26:12 -985.515561 31.1099 BFGS: 590 16:26:12 -986.440073 31.3765 BFGS: 591 16:26:13 -987.368243 31.6268 BFGS: 592 16:26:13 -988.298578 31.8592 BFGS: 593 16:26:13 -989.232694 32.0742 BFGS: 594 16:26:13 -990.170240 32.2713 BFGS: 595 16:26:13 -991.110649 32.4501 BFGS: 596 16:26:13 -992.054342 32.6127 BFGS: 597 16:26:13 -993.002424 32.7549 BFGS: 598 16:26:14 -993.954752 32.8782 BFGS: 599 16:26:14 -994.910853 32.9821 BFGS: 600 16:26:14 -995.871335 33.0652 BFGS: 601 16:26:14 -996.836732 33.1238 BFGS: 602 16:26:15 -997.807776 33.1634 BFGS: 603 16:26:15 -998.783943 33.1792 BFGS: 604 16:26:15 -999.768549 33.1748 BFGS: 605 16:26:15 -1000.761256 33.1427 BFGS: 606 16:26:15 -1001.765963 33.0866 BFGS: 607 16:26:15 -1002.785642 33.0053 BFGS: 608 16:26:15 -1003.824814 32.8979 BFGS: 609 16:26:15 -1004.889267 32.7652 BFGS: 610 16:26:16 -1005.987326 32.6056 BFGS: 611 16:26:16 -1007.130038 32.4208 BFGS: 612 16:26:16 -1008.331682 32.2089 BFGS: 613 16:26:16 -1009.610554 31.9738 BFGS: 614 16:26:17 -1010.987293 31.7157 BFGS: 615 16:26:17 -1012.495210 31.4351 BFGS: 616 16:26:17 -1014.173044 31.1395 BFGS: 617 16:26:17 -1016.072497 30.8243 BFGS: 618 16:26:18 -1017.895956 30.5539 BFGS: 619 16:26:18 -1019.636351 30.3261 BFGS: 620 16:26:18 -1021.341996 30.1292 BFGS: 621 16:26:18 -1023.038335 29.9640 BFGS: 622 16:26:19 -1024.742935 29.8243 BFGS: 623 16:26:19 -1026.463130 29.7054 BFGS: 624 16:26:19 -1028.202906 29.6119 BFGS: 625 16:26:19 -1029.964464 29.5359 BFGS: 626 16:26:20 -1031.748480 29.4711 BFGS: 627 16:26:20 -1033.553727 29.4253 BFGS: 628 16:26:20 -1035.380454 29.3882 BFGS: 629 16:26:20 -1037.227955 29.3658 BFGS: 630 16:26:20 -1039.095728 29.3504 BFGS: 631 16:26:21 -1040.982978 29.3398 BFGS: 632 16:26:21 -1042.888334 29.3335 BFGS: 633 16:26:21 -1044.810991 29.3314 BFGS: 634 16:26:21 -1046.750748 29.3282 BFGS: 635 16:26:21 -1048.706152 29.3303 BFGS: 636 16:26:21 -1050.677607 29.3262 BFGS: 637 16:26:21 -1052.662807 29.3238 BFGS: 638 16:26:21 -1054.662804 29.3107 BFGS: 639 16:26:22 -1056.673974 29.2955 BFGS: 640 16:26:22 -1058.697389 29.2723 BFGS: 641 16:26:22 -1060.730651 29.2358 BFGS: 642 16:26:22 -1062.773391 29.1903 BFGS: 643 16:26:22 -1064.822285 29.1292 BFGS: 644 16:26:22 -1066.878563 29.0622 BFGS: 645 16:26:22 -1068.937353 28.9722 BFGS: 646 16:26:23 -1070.999662 28.8690 BFGS: 647 16:26:23 -1073.060650 28.7360 BFGS: 648 16:26:23 -1075.120414 28.5946 BFGS: 649 16:26:23 -1077.175111 28.4213 BFGS: 650 16:26:23 -1079.221973 28.2266 BFGS: 651 16:26:23 -1081.256903 27.9945 BFGS: 652 16:26:23 -1083.277291 27.7443 BFGS: 653 16:26:23 -1085.278486 27.4483 BFGS: 654 16:26:24 -1087.257815 27.1335 BFGS: 655 16:26:24 -1089.210009 26.7613 BFGS: 656 16:26:24 -1091.130694 26.3752 BFGS: 657 16:26:24 -1093.014819 25.9178 BFGS: 658 16:26:24 -1094.859521 25.4501 BFGS: 659 16:26:25 -1096.655189 24.8946 BFGS: 660 16:26:25 -1098.404852 24.3426 BFGS: 661 16:26:25 -1100.092932 23.6551 BFGS: 662 16:26:25 -1101.730091 23.0192 BFGS: 663 16:26:25 -1103.293694 22.8088 BFGS: 664 16:26:26 -1104.811320 23.2280 BFGS: 665 16:26:26 -1106.245562 23.3788 BFGS: 666 16:26:26 -1107.657794 24.2460 BFGS: 667 16:26:26 -1108.988173 26.2693 BFGS: 668 16:26:26 -1110.334242 26.7508 BFGS: 669 16:26:27 -1111.700300 28.8973 BFGS: 670 16:26:27 -1113.140883 29.3514 BFGS: 671 16:26:27 -1114.616959 31.0660 BFGS: 672 16:26:27 -1116.291452 31.2750 BFGS: 673 16:26:28 -1117.959002 32.3438 BFGS: 674 16:26:28 -1119.917701 32.4121 BFGS: 675 16:26:28 -1121.910244 32.9137 BFGS: 676 16:26:28 -1124.130594 32.7826 BFGS: 677 16:26:29 -1126.412921 32.9507 BFGS: 678 16:26:29 -1128.842502 32.6218 BFGS: 679 16:26:29 -1131.332428 32.5836 BFGS: 680 16:26:29 -1133.892764 32.1329 BFGS: 681 16:26:30 -1136.499992 31.9508 BFGS: 682 16:26:30 -1139.108204 31.4605 BFGS: 683 16:26:30 -1141.738095 31.1921 BFGS: 684 16:26:30 -1144.316061 30.7085 BFGS: 685 16:26:31 -1146.890122 30.3845 BFGS: 686 16:26:31 -1149.372696 29.9404 BFGS: 687 16:26:31 -1151.827952 29.6043 BFGS: 688 16:26:32 -1154.175645 29.2070 BFGS: 689 16:26:32 -1156.479564 28.8804 BFGS: 690 16:26:32 -1158.672996 28.5278 BFGS: 691 16:26:32 -1160.815679 28.2263 BFGS: 692 16:26:32 -1162.855367 27.9195 BFGS: 693 16:26:33 -1164.852776 27.6416 BFGS: 694 16:26:33 -1166.763970 27.3655 BFGS: 695 16:26:33 -1168.642637 27.1088 BFGS: 696 16:26:33 -1170.452935 26.8604 BFGS: 697 16:26:34 -1172.242886 26.6283 BFGS: 698 16:26:34 -1173.980237 26.3943 BFGS: 699 16:26:34 -1175.709651 26.6186 BFGS: 700 16:26:34 -1177.401490 26.9207 BFGS: 701 16:26:35 -1179.094209 27.2604 BFGS: 702 16:26:35 -1180.763967 27.4755 BFGS: 703 16:26:35 -1182.440052 27.7089 BFGS: 704 16:26:35 -1184.103386 27.8264 BFGS: 705 16:26:36 -1185.777606 27.9734 BFGS: 706 16:26:36 -1187.440700 27.9732 BFGS: 707 16:26:36 -1189.121171 27.9864 BFGS: 708 16:26:36 -1190.796205 27.8693 BFGS: 709 16:26:37 -1192.487668 27.7543 BFGS: 710 16:26:37 -1194.173458 27.5922 BFGS: 711 16:26:37 -1195.874914 27.6653 BFGS: 712 16:26:37 -1197.572182 27.6832 BFGS: 713 16:26:38 -1199.282421 27.6868 BFGS: 714 16:26:38 -1200.987688 27.6332 BFGS: 715 16:26:38 -1202.704526 27.5526 BFGS: 716 16:26:38 -1204.415141 27.4045 BFGS: 717 16:26:39 -1206.142373 27.2191 BFGS: 718 16:26:39 -1207.872470 26.9444 BFGS: 719 16:26:39 -1209.631198 26.5949 BFGS: 720 16:26:39 -1211.422502 26.1132 BFGS: 721 16:26:40 -1213.307661 25.4567 BFGS: 722 16:26:40 -1215.292669 24.4522 BFGS: 723 16:26:40 -1217.319437 22.9112 BFGS: 724 16:26:40 -1219.149034 21.2814 BFGS: 725 16:26:40 -1220.365869 20.4755 BFGS: 726 16:26:41 -1221.429890 19.9657 BFGS: 727 16:26:41 -1222.447582 19.5626 BFGS: 728 16:26:41 -1223.447909 19.2312 BFGS: 729 16:26:41 -1224.436830 18.9220 BFGS: 730 16:26:42 -1225.417806 18.6383 BFGS: 731 16:26:42 -1226.389584 18.3550 BFGS: 732 16:26:42 -1227.352691 18.0782 BFGS: 733 16:26:42 -1228.304336 17.7926 BFGS: 734 16:26:43 -1229.244720 17.5056 BFGS: 735 16:26:43 -1230.170862 17.5889 BFGS: 736 16:26:43 -1231.082516 17.7464 BFGS: 737 16:26:43 -1231.967595 17.9034 BFGS: 738 16:26:43 -1232.823394 18.0669 BFGS: 739 16:26:44 -1233.653271 18.2280 BFGS: 740 16:26:44 -1234.455781 18.3912 BFGS: 741 16:26:44 -1235.233626 18.5502 BFGS: 742 16:26:44 -1235.986106 18.7091 BFGS: 743 16:26:45 -1236.715699 18.8644 BFGS: 744 16:26:45 -1237.422510 19.0177 BFGS: 745 16:26:45 -1238.108653 19.1658 BFGS: 746 16:26:45 -1238.775120 19.3111 BFGS: 747 16:26:45 -1239.423189 19.4523 BFGS: 748 16:26:46 -1240.053956 19.5884 BFGS: 749 16:26:46 -1240.669181 19.7191 BFGS: 750 16:26:46 -1241.269444 19.8468 BFGS: 751 16:26:46 -1241.856043 19.9675 BFGS: 752 16:26:47 -1242.429934 20.0839 BFGS: 753 16:26:47 -1242.992665 20.1930 BFGS: 754 16:26:47 -1243.544759 20.2978 BFGS: 755 16:26:47 -1244.087580 20.3966 BFGS: 756 16:26:48 -1244.621395 20.4886 BFGS: 757 16:26:48 -1245.147571 20.5759 BFGS: 758 16:26:48 -1245.666479 20.6600 BFGS: 759 16:26:48 -1246.179043 20.7365 BFGS: 760 16:26:49 -1246.685751 20.8092 BFGS: 761 16:26:49 -1247.187057 20.8765 BFGS: 762 16:26:49 -1247.683772 20.9379 BFGS: 763 16:26:49 -1248.175900 20.9930 BFGS: 764 16:26:49 -1248.664327 21.0430 BFGS: 765 16:26:50 -1249.149724 21.0866 BFGS: 766 16:26:50 -1249.631770 21.1263 BFGS: 767 16:26:50 -1250.111393 21.1600 BFGS: 768 16:26:50 -1250.588614 21.1884 BFGS: 769 16:26:50 -1251.063786 21.2114 BFGS: 770 16:26:51 -1251.537243 21.2301 BFGS: 771 16:26:51 -1252.009409 21.2426 BFGS: 772 16:26:51 -1252.480085 21.2505 BFGS: 773 16:26:51 -1252.950151 21.2522 BFGS: 774 16:26:51 -1253.419315 21.2492 BFGS: 775 16:26:52 -1253.888079 21.2411 BFGS: 776 16:26:52 -1254.356314 21.2294 BFGS: 777 16:26:52 -1254.825032 21.2105 BFGS: 778 16:26:52 -1255.293296 21.1899 BFGS: 779 16:26:52 -1255.762797 21.1603 BFGS: 780 16:26:52 -1256.232340 21.1299 BFGS: 781 16:26:52 -1256.703437 21.0916 BFGS: 782 16:26:52 -1257.174981 21.0517 BFGS: 783 16:26:53 -1257.648785 21.0045 BFGS: 784 16:26:53 -1258.123061 20.9548 BFGS: 785 16:26:53 -1258.600249 20.8965 BFGS: 786 16:26:53 -1259.078228 20.8376 BFGS: 787 16:26:53 -1259.559553 20.7723 BFGS: 788 16:26:53 -1260.041865 20.7087 BFGS: 789 16:26:53 -1260.528658 20.6340 BFGS: 790 16:26:53 -1261.016240 20.5625 BFGS: 791 16:26:53 -1261.509588 20.4799 BFGS: 792 16:26:54 -1262.002833 20.4032 BFGS: 793 16:26:54 -1262.503183 20.3132 BFGS: 794 16:26:54 -1263.003670 20.2306 BFGS: 795 16:26:54 -1263.512314 20.1361 BFGS: 796 16:26:55 -1264.021280 20.0496 BFGS: 797 16:26:55 -1264.538209 19.9520 BFGS: 798 16:26:55 -1265.057157 19.8594 BFGS: 799 16:26:55 -1265.584642 20.2976 BFGS: 800 16:26:55 -1266.115413 20.7033 BFGS: 801 16:26:56 -1266.655172 21.1954 BFGS: 802 16:26:56 -1267.199941 21.6161 BFGS: 803 16:26:56 -1267.754571 22.1056 BFGS: 804 16:26:56 -1268.316195 22.5329 BFGS: 805 16:26:57 -1268.889944 23.0198 BFGS: 806 16:26:57 -1269.474287 23.4492 BFGS: 807 16:26:57 -1270.074370 23.9189 BFGS: 808 16:26:57 -1270.691136 24.3397 BFGS: 809 16:26:58 -1271.332383 24.7897 BFGS: 810 16:26:58 -1272.003143 25.1781 BFGS: 811 16:26:58 -1272.722176 25.6031 BFGS: 812 16:26:58 -1273.511843 25.9047 BFGS: 813 16:26:58 -1274.442045 26.2189 BFGS: 814 16:26:59 -1275.395635 26.0444 BFGS: 815 16:26:59 -1276.112083 25.7116 BFGS: 816 16:26:59 -1276.802857 25.0303 BFGS: 817 16:26:59 -1277.470789 24.4255 BFGS: 818 16:27:00 -1278.058353 23.7899 BFGS: 819 16:27:00 -1278.604432 23.2565 BFGS: 820 16:27:00 -1279.126869 22.7129 BFGS: 821 16:27:00 -1279.633368 22.2150 BFGS: 822 16:27:00 -1280.129554 21.7106 BFGS: 823 16:27:01 -1280.619799 21.2329 BFGS: 824 16:27:01 -1281.107576 20.7466 BFGS: 825 16:27:01 -1281.597588 20.2687 BFGS: 826 16:27:01 -1282.094043 19.7694 BFGS: 827 16:27:01 -1282.605052 19.2575 BFGS: 828 16:27:02 -1283.142611 19.0316 BFGS: 829 16:27:02 -1283.734131 18.9027 BFGS: 830 16:27:02 -1284.453576 18.6956 BFGS: 831 16:27:02 -1284.943680 18.5727 BFGS: 832 16:27:03 -1285.329466 18.4744 BFGS: 833 16:27:03 -1285.701813 18.4058 BFGS: 834 16:27:03 -1286.068543 18.3389 BFGS: 835 16:27:03 -1286.407905 18.2902 BFGS: 836 16:27:03 -1286.729167 18.2423 BFGS: 837 16:27:04 -1287.035929 18.1947 BFGS: 838 16:27:04 -1287.329750 18.1571 BFGS: 839 16:27:04 -1287.611579 18.1183 BFGS: 840 16:27:04 -1287.881884 18.0758 BFGS: 841 16:27:04 -1288.140604 18.0304 BFGS: 842 16:27:05 -1288.387217 17.9866 BFGS: 843 16:27:05 -1288.621806 17.9381 BFGS: 844 16:27:05 -1288.844190 17.8856 BFGS: 845 16:27:05 -1289.054020 17.8285 BFGS: 846 16:27:05 -1289.250633 17.7694 BFGS: 847 16:27:05 -1289.433927 17.7022 BFGS: 848 16:27:06 -1289.603404 17.6332 BFGS: 849 16:27:06 -1289.759010 17.5550 BFGS: 850 16:27:06 -1289.900364 17.4751 BFGS: 851 16:27:06 -1290.027454 17.3859 BFGS: 852 16:27:07 -1290.140666 17.2921 BFGS: 853 16:27:07 -1290.240376 17.1912 BFGS: 854 16:27:07 -1290.327815 17.0958 BFGS: 855 16:27:07 -1290.405438 16.9872 BFGS: 856 16:27:08 -1290.477658 16.8919 BFGS: 857 16:27:08 -1290.554128 16.7962 BFGS: 858 16:27:08 -1290.656549 16.7463 BFGS: 859 16:27:08 -1290.814265 16.7691 BFGS: 860 16:27:08 -1291.057070 17.0363 BFGS: 861 16:27:09 -1291.233480 17.2774 BFGS: 862 16:27:09 -1291.362135 17.4996 BFGS: 863 16:27:09 -1291.474692 17.6940 BFGS: 864 16:27:09 -1291.580831 17.9073 BFGS: 865 16:27:10 -1291.686682 18.1205 BFGS: 866 16:27:10 -1291.803128 18.3887 BFGS: 867 16:27:10 -1291.951762 18.7115 BFGS: 868 16:27:10 -1292.143357 19.1334 BFGS: 869 16:27:10 -1292.377211 19.3921 BFGS: 870 16:27:11 -1292.503881 19.4634 BFGS: 871 16:27:11 -1292.610035 19.4375 BFGS: 872 16:27:11 -1292.703632 19.4116 BFGS: 873 16:27:11 -1292.787871 19.3614 BFGS: 874 16:27:11 -1292.864170 19.3335 BFGS: 875 16:27:11 -1292.935442 19.3057 BFGS: 876 16:27:11 -1293.004578 19.2961 BFGS: 877 16:27:12 -1293.075645 19.3049 BFGS: 878 16:27:12 -1293.153533 19.3346 BFGS: 879 16:27:12 -1293.243667 19.3810 BFGS: 880 16:27:12 -1293.351262 19.4597 BFGS: 881 16:27:12 -1293.483299 19.5532 BFGS: 882 16:27:13 -1293.646725 19.6825 BFGS: 883 16:27:13 -1293.850955 19.8273 BFGS: 884 16:27:13 -1294.110098 20.0144 BFGS: 885 16:27:13 -1294.433382 20.1899 BFGS: 886 16:27:13 -1294.626578 20.2484 BFGS: 887 16:27:14 -1294.773884 20.1766 BFGS: 888 16:27:14 -1294.899400 20.0423 BFGS: 889 16:27:14 -1295.011591 19.8157 BFGS: 890 16:27:14 -1295.112806 19.5225 BFGS: 891 16:27:14 -1295.204383 19.1158 BFGS: 892 16:27:14 -1295.287663 18.5887 BFGS: 893 16:27:15 -1295.358944 17.9269 BFGS: 894 16:27:15 -1295.423226 17.4669 BFGS: 895 16:27:15 -1295.499783 17.0640 BFGS: 896 16:27:15 -1295.557721 16.9149 BFGS: 897 16:27:16 -1295.613437 16.8261 BFGS: 898 16:27:16 -1295.673110 16.7877 BFGS: 899 16:27:16 -1295.740854 16.7473 BFGS: 900 16:27:16 -1295.819187 16.7132 BFGS: 901 16:27:16 -1295.910204 16.6687 BFGS: 902 16:27:17 -1296.015350 16.6153 BFGS: 903 16:27:17 -1296.135587 16.5477 BFGS: 904 16:27:17 -1296.271553 16.4662 BFGS: 905 16:27:17 -1296.423780 16.3681 BFGS: 906 16:27:18 -1296.592658 16.2528 BFGS: 907 16:27:18 -1296.778563 16.1184 BFGS: 908 16:27:18 -1296.981790 15.9637 BFGS: 909 16:27:18 -1297.202608 15.7870 BFGS: 910 16:27:19 -1297.441176 15.5864 BFGS: 911 16:27:19 -1297.697538 15.3597 BFGS: 912 16:27:19 -1297.971520 15.1047 BFGS: 913 16:27:19 -1298.262666 14.8185 BFGS: 914 16:27:19 -1298.570107 14.4982 BFGS: 915 16:27:19 -1298.892497 14.1420 BFGS: 916 16:27:20 -1299.227891 13.7409 BFGS: 917 16:27:20 -1299.572767 13.2998 BFGS: 918 16:27:20 -1299.923816 12.7978 BFGS: 919 16:27:20 -1300.274673 12.2434 BFGS: 920 16:27:20 -1300.618479 11.6025 BFGS: 921 16:27:21 -1300.945047 10.8648 BFGS: 922 16:27:21 -1301.240657 9.9522 BFGS: 923 16:27:21 -1301.438603 9.0719 BFGS: 924 16:27:21 -1301.575140 8.6383 BFGS: 925 16:27:21 -1301.805289 8.1618 BFGS: 926 16:27:21 -1301.983002 7.9101 BFGS: 927 16:27:22 -1302.151836 7.7410 BFGS: 928 16:27:22 -1302.322105 7.5998 BFGS: 929 16:27:22 -1302.498992 7.4660 BFGS: 930 16:27:22 -1302.686616 7.3186 BFGS: 931 16:27:22 -1302.890384 7.1444 BFGS: 932 16:27:22 -1303.117388 6.9245 BFGS: 933 16:27:23 -1303.379938 6.6333 BFGS: 934 16:27:23 -1303.705159 6.2222 BFGS: 935 16:27:23 -1303.958568 6.2410 BFGS: 936 16:27:23 -1304.190804 6.4676 BFGS: 937 16:27:23 -1304.437677 6.7067 BFGS: 938 16:27:23 -1304.634935 6.8631 BFGS: 939 16:27:24 -1304.816577 6.9705 BFGS: 940 16:27:24 -1304.999207 7.0326 BFGS: 941 16:27:24 -1305.195682 7.0472 BFGS: 942 16:27:24 -1305.432641 6.9647 BFGS: 943 16:27:24 -1305.759804 6.6879 BFGS: 944 16:27:24 -1306.198172 6.1464 BFGS: 945 16:27:24 -1306.758574 5.4044 BFGS: 946 16:27:25 -1307.263939 4.7111 BFGS: 947 16:27:25 -1307.736380 4.0087 BFGS: 948 16:27:25 -1308.192787 3.1655 BFGS: 949 16:27:25 -1308.462772 2.7393 BFGS: 950 16:27:25 -1308.504348 2.6879 BFGS: 951 16:27:25 -1308.540339 2.6042 BFGS: 952 16:27:25 -1308.563398 2.5534 BFGS: 953 16:27:26 -1308.578734 2.5249 BFGS: 954 16:27:26 -1308.589319 2.5196 BFGS: 955 16:27:26 -1308.606849 2.5283 BFGS: 956 16:27:26 -1308.637144 2.5384 BFGS: 957 16:27:26 -1308.687326 2.5607 BFGS: 958 16:27:26 -1308.758404 2.5144 BFGS: 959 16:27:27 -1308.823814 2.5440 BFGS: 960 16:27:27 -1308.892132 2.4915 BFGS: 961 16:27:27 -1308.968881 2.3009 BFGS: 962 16:27:27 -1309.040115 1.9706 BFGS: 963 16:27:27 -1309.062680 1.8387 BFGS: 964 16:27:28 -1309.078962 1.7235 BFGS: 965 16:27:28 -1309.081795 1.6826 BFGS: 966 16:27:28 -1309.083275 1.6472 BFGS: 967 16:27:28 -1309.084100 1.6277 BFGS: 968 16:27:29 -1309.084972 1.6098 BFGS: 969 16:27:29 -1309.086124 1.5949 BFGS: 970 16:27:29 -1309.088622 1.5686 BFGS: 971 16:27:29 -1309.094000 1.5253 BFGS: 972 16:27:29 -1309.106699 1.4385 BFGS: 973 16:27:29 -1309.134327 1.3799 BFGS: 974 16:27:30 -1309.189591 1.4039 BFGS: 975 16:27:30 -1309.276628 1.3835 BFGS: 976 16:27:30 -1309.353320 1.1944 BFGS: 977 16:27:30 -1309.412610 0.8055 BFGS: 978 16:27:30 -1309.441567 0.3710 BFGS: 979 16:27:31 -1309.447492 0.2484 BFGS: 980 16:27:31 -1309.450488 0.2134 BFGS: 981 16:27:31 -1309.451032 0.2127 BFGS: 982 16:27:31 -1309.451232 0.2102 BFGS: 983 16:27:31 -1309.451300 0.2099 BFGS: 984 16:27:31 -1309.451346 0.2134 BFGS: 985 16:27:32 -1309.451370 0.2163 BFGS: 986 16:27:32 -1309.451386 0.2200 BFGS: 987 16:27:32 -1309.451394 0.2212 BFGS: 988 16:27:32 -1309.451400 0.2221 BFGS: 989 16:27:32 -1309.451402 0.2215 BFGS: 990 16:27:33 -1309.451404 0.2199 BFGS: 991 16:27:33 -1309.451405 0.2194 BFGS: 992 16:27:33 -1309.451406 0.2178 BFGS: 993 16:27:33 -1309.451406 0.2169 BFGS: 994 16:27:34 -1309.451409 0.2148 BFGS: 995 16:27:34 -1309.451415 0.2120 BFGS: 996 16:27:34 -1309.451431 0.2072 BFGS: 997 16:27:34 -1309.451471 0.1994 BFGS: 998 16:27:34 -1309.451575 0.1966 BFGS: 999 16:27:34 -1309.451828 0.2046 BFGS: 1000 16:27:34 -1309.452402 0.2022 BFGS: 1001 16:27:34 -1309.453453 0.1689 BFGS: 1002 16:27:35 -1309.454704 0.0937 BFGS: 1003 16:27:35 -1309.455413 0.0493 BFGS: 1004 16:27:35 -1309.455562 0.0135 BFGS: 1005 16:27:35 -1309.455573 0.0044 BFGS: 1006 16:27:35 -1309.455574 0.0018 BFGS: 1007 16:27:35 -1309.455574 0.0006 BFGS: 1008 16:27:36 -1309.455574 0.0002 BFGS: 1009 16:27:36 -1309.455574 0.0001 BFGS: 1010 16:27:36 -1309.455574 0.0000 BFGS: 1011 16:27:36 -1309.455574 0.0000 BFGS: 1012 16:27:36 -1309.455574 0.0000 BFGS: 1013 16:27:37 -1309.455574 0.0000 BFGS: 1014 16:27:37 -1309.455574 0.0000 BFGS: 1015 16:27:37 -1309.455574 0.0000 BFGS: 1016 16:27:37 -1309.455574 0.0000 BFGS: 1017 16:27:38 -1309.455574 0.0000 BFGS: 1018 16:27:38 -1309.455574 0.0000 BFGS: 1019 16:27:38 -1309.455574 0.0000 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.