element(s): ['C', 'O', 'V'] AFLOW prototype label: A6B6C_oP52_62_2c2d_2c2d_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', '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: ['12.5776', '0.94697717', '0.50733049', '0.22261782', '0.68548111', '0.033492358', '0.19241973', '0.27812889', '0.54014056', '0.97956808', '0.33984507', '0.12750624', '0.93777724', '0.96825363', '0.87218767', '0.17228914', '0.77799167', '0.87377813', '0.95260747', '0.024485082', '0.94177861', '0.23398563', '0.72379472', '0.94493053', '0.89052827'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.22261782 0.25 0.68548111] [0.03349236 0.25 0.19241973] [0.96825363 0.87218767 0.17228914] [0.77799167 0.87377813 0.95260747] [0.27812889 0.25 0.54014056] [0.97956808 0.25 0.33984507] [0.02448508 0.94177861 0.23398563] [0.72379472 0.94493053 0.89052827] [0.12750624 0.25 0.93777724]] spacegroup = 62 cell = [[12.5776, 0, 0], [0, 11.9107, 0], [0, 0, 6.381]] ========================================= Step Time Energy fmax BFGS: 0 15:51:02 625.947801 485.333292 BFGS: 1 15:51:02 99.481614 134.502214 BFGS: 2 15:51:02 10.144698 128.870923 BFGS: 3 15:51:02 11.993104 285.724014 BFGS: 4 15:51:02 -39.791056 207.709229 BFGS: 5 15:51:02 -99.217332 163.411476 BFGS: 6 15:51:02 -129.239363 175.476160 BFGS: 7 15:51:02 -153.277962 150.260150 BFGS: 8 15:51:02 -188.915046 115.134858 BFGS: 9 15:51:02 -210.112491 83.952359 BFGS: 10 15:51:02 -225.705046 70.562895 BFGS: 11 15:51:02 -237.892233 62.143177 BFGS: 12 15:51:02 -250.076826 49.946720 BFGS: 13 15:51:03 -260.639848 33.471488 BFGS: 14 15:51:03 -267.693991 19.186384 BFGS: 15 15:51:03 -273.223903 11.323663 BFGS: 16 15:51:03 -277.645448 6.216441 BFGS: 17 15:51:03 -279.708409 4.959480 BFGS: 18 15:51:03 -280.353425 4.261708 BFGS: 19 15:51:03 -280.924488 3.579389 BFGS: 20 15:51:03 -281.373868 3.325494 BFGS: 21 15:51:03 -281.776452 3.498404 BFGS: 22 15:51:03 -282.160699 3.647557 BFGS: 23 15:51:03 -282.538117 3.718673 BFGS: 24 15:51:03 -282.913686 3.746473 BFGS: 25 15:51:03 -283.289817 3.749937 BFGS: 26 15:51:03 -283.667729 3.739909 BFGS: 27 15:51:04 -284.048029 3.723249 BFGS: 28 15:51:04 -284.430799 4.057155 BFGS: 29 15:51:04 -284.815944 4.409097 BFGS: 30 15:51:04 -285.203081 4.749002 BFGS: 31 15:51:04 -285.596334 5.070858 BFGS: 32 15:51:04 -286.000789 5.361728 BFGS: 33 15:51:04 -286.423760 5.622607 BFGS: 34 15:51:04 -286.868945 5.849405 BFGS: 35 15:51:04 -287.341828 6.042265 BFGS: 36 15:51:04 -287.847509 6.192498 BFGS: 37 15:51:05 -288.393214 6.320756 BFGS: 38 15:51:05 -288.980105 6.417053 BFGS: 39 15:51:05 -289.612663 6.485579 BFGS: 40 15:51:05 -290.294701 6.530192 BFGS: 41 15:51:05 -291.030436 6.551980 BFGS: 42 15:51:05 -291.824136 6.554490 BFGS: 43 15:51:05 -292.681365 6.540183 BFGS: 44 15:51:05 -293.608554 6.511068 BFGS: 45 15:51:05 -294.613347 6.469106 BFGS: 46 15:51:05 -295.705707 6.416089 BFGS: 47 15:51:06 -296.898584 6.356401 BFGS: 48 15:51:06 -298.207913 6.284312 BFGS: 49 15:51:06 -299.648425 6.206497 BFGS: 50 15:51:07 -301.242322 6.123205 BFGS: 51 15:51:07 -303.022543 6.034609 BFGS: 52 15:51:07 -305.031795 5.942346 BFGS: 53 15:51:07 -307.329680 5.847267 BFGS: 54 15:51:07 -310.001525 5.749579 BFGS: 55 15:51:07 -313.172822 5.648532 BFGS: 56 15:51:07 -317.031920 5.829302 BFGS: 57 15:51:07 -321.846795 6.403881 BFGS: 58 15:51:07 -327.671940 7.468095 BFGS: 59 15:51:08 -334.533839 8.582623 BFGS: 60 15:51:08 -342.429895 9.335511 BFGS: 61 15:51:08 -350.896753 8.623052 BFGS: 62 15:51:08 -358.477374 6.778753 BFGS: 63 15:51:08 -362.053717 6.150605 BFGS: 64 15:51:08 -365.035283 6.681690 BFGS: 65 15:51:08 -368.187842 8.661556 BFGS: 66 15:51:08 -370.686496 11.112181 BFGS: 67 15:51:08 -377.010424 10.773925 BFGS: 68 15:51:08 -382.814565 13.837078 BFGS: 69 15:51:09 -390.172269 16.280141 BFGS: 70 15:51:09 -398.824341 18.222330 BFGS: 71 15:51:09 -408.020688 17.576300 BFGS: 72 15:51:09 -416.077882 11.956160 BFGS: 73 15:51:09 -421.821989 15.617897 BFGS: 74 15:51:09 -425.531029 16.011371 BFGS: 75 15:51:09 -428.343162 15.033963 BFGS: 76 15:51:10 -430.845230 14.433304 BFGS: 77 15:51:10 -433.299612 14.050521 BFGS: 78 15:51:10 -435.705300 13.817551 BFGS: 79 15:51:10 -437.968881 13.521123 BFGS: 80 15:51:10 -439.951171 12.971879 BFGS: 81 15:51:11 -441.610466 12.166084 BFGS: 82 15:51:11 -443.027017 11.288276 BFGS: 83 15:51:11 -444.292258 10.481691 BFGS: 84 15:51:11 -445.462542 9.797300 BFGS: 85 15:51:11 -446.567642 9.208293 BFGS: 86 15:51:11 -447.609207 8.701251 BFGS: 87 15:51:11 -448.602668 8.255418 BFGS: 88 15:51:11 -449.559688 7.861472 BFGS: 89 15:51:11 -450.489513 7.495770 BFGS: 90 15:51:11 -451.396019 7.280881 BFGS: 91 15:51:12 -452.285085 7.251035 BFGS: 92 15:51:12 -453.160279 7.216142 BFGS: 93 15:51:12 -454.025084 7.180145 BFGS: 94 15:51:12 -454.883031 7.137989 BFGS: 95 15:51:12 -455.733895 7.091422 BFGS: 96 15:51:12 -456.579175 7.041152 BFGS: 97 15:51:12 -457.420099 6.986972 BFGS: 98 15:51:12 -458.257540 6.928951 BFGS: 99 15:51:13 -459.092442 6.872328 BFGS: 100 15:51:13 -459.926224 6.804262 BFGS: 101 15:51:13 -460.757733 6.732983 BFGS: 102 15:51:13 -461.587190 6.657134 BFGS: 103 15:51:13 -462.415939 6.574365 BFGS: 104 15:51:13 -463.243058 6.487388 BFGS: 105 15:51:13 -464.068983 6.394814 BFGS: 106 15:51:13 -464.893363 6.298406 BFGS: 107 15:51:13 -465.716522 6.197330 BFGS: 108 15:51:14 -466.538302 6.092673 BFGS: 109 15:51:14 -467.359360 6.010961 BFGS: 110 15:51:14 -468.179969 6.044271 BFGS: 111 15:51:14 -468.999165 6.076982 BFGS: 112 15:51:14 -469.816164 6.109245 BFGS: 113 15:51:14 -470.631534 6.141162 BFGS: 114 15:51:14 -471.444424 6.172522 BFGS: 115 15:51:15 -472.255986 6.204743 BFGS: 116 15:51:15 -473.068515 6.235664 BFGS: 117 15:51:15 -473.879957 6.265790 BFGS: 118 15:51:15 -474.691465 6.296099 BFGS: 119 15:51:15 -475.501939 6.330023 BFGS: 120 15:51:15 -476.311897 6.360197 BFGS: 121 15:51:16 -477.120778 6.390281 BFGS: 122 15:51:16 -477.928446 6.422256 BFGS: 123 15:51:16 -478.731949 6.451874 BFGS: 124 15:51:16 -479.531778 6.489232 BFGS: 125 15:51:16 -480.327331 6.780597 BFGS: 126 15:51:16 -481.118291 7.079820 BFGS: 127 15:51:17 -481.904841 7.381263 BFGS: 128 15:51:17 -482.688173 7.688458 BFGS: 129 15:51:17 -483.470657 7.997123 BFGS: 130 15:51:17 -484.251678 8.312215 BFGS: 131 15:51:17 -485.032051 8.627499 BFGS: 132 15:51:17 -485.813532 8.948039 BFGS: 133 15:51:17 -486.597122 9.267862 BFGS: 134 15:51:18 -487.384894 9.588121 BFGS: 135 15:51:18 -488.179484 9.906962 BFGS: 136 15:51:18 -488.983808 10.223073 BFGS: 137 15:51:18 -489.801321 10.534906 BFGS: 138 15:51:18 -490.633471 10.837790 BFGS: 139 15:51:18 -491.483829 11.136630 BFGS: 140 15:51:18 -492.353146 11.415647 BFGS: 141 15:51:19 -493.246784 11.706126 BFGS: 142 15:51:19 -494.165873 11.943571 BFGS: 143 15:51:19 -495.125739 12.278132 BFGS: 144 15:51:19 -496.132614 12.376074 BFGS: 145 15:51:19 -497.185462 12.441587 BFGS: 146 15:51:19 -498.243087 12.447200 BFGS: 147 15:51:19 -499.341726 12.841129 BFGS: 148 15:51:19 -500.382779 13.991769 BFGS: 149 15:51:19 -501.756109 13.723063 BFGS: 150 15:51:20 -503.238200 13.813158 BFGS: 151 15:51:20 -504.959720 13.735407 BFGS: 152 15:51:20 -506.918797 13.708735 BFGS: 153 15:51:20 -509.171658 13.615205 BFGS: 154 15:51:20 -511.741939 13.731756 BFGS: 155 15:51:20 -514.665151 14.355990 BFGS: 156 15:51:20 -517.979490 14.964576 BFGS: 157 15:51:20 -521.721391 15.574048 BFGS: 158 15:51:21 -525.931185 16.191298 BFGS: 159 15:51:21 -530.649966 16.834385 BFGS: 160 15:51:21 -535.896918 17.508838 BFGS: 161 15:51:21 -540.977819 18.133613 BFGS: 162 15:51:21 -546.422480 18.039429 BFGS: 163 15:51:22 -549.617255 18.211030 BFGS: 164 15:51:22 -552.540399 18.108749 BFGS: 165 15:51:22 -555.318094 17.843271 BFGS: 166 15:51:23 -558.021591 17.445431 BFGS: 167 15:51:23 -560.672150 16.959562 BFGS: 168 15:51:23 -563.262211 16.411700 BFGS: 169 15:51:23 -565.781564 15.823265 BFGS: 170 15:51:24 -568.224813 15.198005 BFGS: 171 15:51:24 -570.557401 14.566805 BFGS: 172 15:51:24 -572.765777 14.255422 BFGS: 173 15:51:25 -574.843370 14.390285 BFGS: 174 15:51:25 -576.797429 14.502462 BFGS: 175 15:51:25 -578.640989 14.599084 BFGS: 176 15:51:26 -580.393378 14.662461 BFGS: 177 15:51:27 -582.075206 14.711945 BFGS: 178 15:51:27 -583.704506 14.757750 BFGS: 179 15:51:27 -585.292710 14.793455 BFGS: 180 15:51:27 -586.850439 14.825808 BFGS: 181 15:51:28 -588.385447 14.855857 BFGS: 182 15:51:28 -589.902185 14.885567 BFGS: 183 15:51:28 -591.405907 14.925599 BFGS: 184 15:51:29 -592.899607 14.956937 BFGS: 185 15:51:29 -594.383934 14.994321 BFGS: 186 15:51:29 -595.859848 15.028065 BFGS: 187 15:51:30 -597.328492 15.065103 BFGS: 188 15:51:30 -598.790966 15.099843 BFGS: 189 15:51:30 -600.248521 15.134832 BFGS: 190 15:51:30 -601.701043 15.167134 BFGS: 191 15:51:31 -603.150495 15.202441 BFGS: 192 15:51:31 -604.596567 15.240775 BFGS: 193 15:51:31 -606.040277 15.272990 BFGS: 194 15:51:31 -607.481344 15.305424 BFGS: 195 15:51:32 -608.920154 15.329998 BFGS: 196 15:51:32 -610.356486 15.356874 BFGS: 197 15:51:32 -611.790726 15.382053 BFGS: 198 15:51:33 -613.222938 15.403233 BFGS: 199 15:51:33 -614.656269 15.423180 BFGS: 200 15:51:33 -616.087970 15.443663 BFGS: 201 15:51:34 -617.519463 15.461144 BFGS: 202 15:51:34 -618.954598 15.521081 BFGS: 203 15:51:34 -620.398684 15.720572 BFGS: 204 15:51:35 -621.851639 15.922882 BFGS: 205 15:51:35 -623.308919 16.113959 BFGS: 206 15:51:35 -624.769118 16.307704 BFGS: 207 15:51:35 -626.224304 16.475728 BFGS: 208 15:51:36 -627.672814 16.625127 BFGS: 209 15:51:36 -629.108825 16.739028 BFGS: 210 15:51:37 -630.527101 16.817089 BFGS: 211 15:51:37 -631.914639 16.853549 BFGS: 212 15:51:38 -633.223452 16.846351 BFGS: 213 15:51:38 -634.395667 16.745693 BFGS: 214 15:51:39 -635.705143 16.873977 BFGS: 215 15:51:39 -636.949392 16.888700 BFGS: 216 15:51:39 -638.114812 16.839738 BFGS: 217 15:51:40 -639.250282 16.820457 BFGS: 218 15:51:40 -640.373272 16.812830 BFGS: 219 15:51:41 -641.495989 16.833705 BFGS: 220 15:51:41 -642.609588 16.847640 BFGS: 221 15:51:42 -643.722090 16.878634 BFGS: 222 15:51:42 -644.825983 16.909702 BFGS: 223 15:51:43 -645.928980 16.951166 BFGS: 224 15:51:43 -646.999651 16.969910 BFGS: 225 15:51:43 -648.100963 17.025638 BFGS: 226 15:51:44 -649.182725 17.057969 BFGS: 227 15:51:44 -650.266679 17.097156 BFGS: 228 15:51:45 -651.348016 17.132396 BFGS: 229 15:51:45 -652.428118 17.162458 BFGS: 230 15:51:45 -653.505692 17.187105 BFGS: 231 15:51:45 -654.585997 17.207237 BFGS: 232 15:51:45 -655.656359 17.210021 BFGS: 233 15:51:45 -656.745004 17.225904 BFGS: 234 15:51:46 -657.832641 17.226981 BFGS: 235 15:51:46 -658.921102 17.215618 BFGS: 236 15:51:46 -660.030498 17.212567 BFGS: 237 15:51:46 -661.127273 17.180592 BFGS: 238 15:51:47 -662.262897 17.173919 BFGS: 239 15:51:47 -663.410408 17.149847 BFGS: 240 15:51:47 -664.572352 17.116180 BFGS: 241 15:51:48 -665.751163 17.074361 BFGS: 242 15:51:48 -666.909763 16.987318 BFGS: 243 15:51:49 -668.110571 16.935657 BFGS: 244 15:51:49 -669.317903 16.945545 BFGS: 245 15:51:49 -670.525468 17.009001 BFGS: 246 15:51:50 -671.751418 17.066117 BFGS: 247 15:51:50 -672.983504 17.115750 BFGS: 248 15:51:51 -674.226103 17.160518 BFGS: 249 15:51:51 -675.483428 17.199953 BFGS: 250 15:51:52 -676.755772 17.224924 BFGS: 251 15:51:52 -678.014362 17.250936 BFGS: 252 15:51:52 -679.292584 17.272923 BFGS: 253 15:51:53 -680.569325 17.288822 BFGS: 254 15:51:53 -681.861997 17.301517 BFGS: 255 15:51:54 -683.164516 17.310453 BFGS: 256 15:51:54 -684.481114 17.315055 BFGS: 257 15:51:55 -685.809008 17.316522 BFGS: 258 15:51:55 -687.146563 17.317917 BFGS: 259 15:51:55 -688.487356 17.308912 BFGS: 260 15:51:56 -689.840236 17.297181 BFGS: 261 15:51:56 -691.196176 17.283748 BFGS: 262 15:51:56 -692.556433 17.266173 BFGS: 263 15:51:57 -693.901863 17.246336 BFGS: 264 15:51:57 -695.255038 17.220909 BFGS: 265 15:51:57 -696.587767 17.194551 BFGS: 266 15:51:58 -697.936101 17.157661 BFGS: 267 15:51:58 -699.267218 17.132281 BFGS: 268 15:51:58 -700.616983 17.102041 BFGS: 269 15:51:59 -701.950368 17.072637 BFGS: 270 15:51:59 -703.299526 17.040337 BFGS: 271 15:51:59 -704.645798 17.011848 BFGS: 272 15:52:00 -706.009239 16.979813 BFGS: 273 15:52:00 -707.377165 16.950869 BFGS: 274 15:52:00 -708.753789 16.921569 BFGS: 275 15:52:01 -710.137048 16.886233 BFGS: 276 15:52:01 -711.538106 16.854940 BFGS: 277 15:52:02 -712.960664 16.824844 BFGS: 278 15:52:02 -714.403254 16.800081 BFGS: 279 15:52:03 -715.875468 16.771883 BFGS: 280 15:52:03 -717.394953 16.747501 BFGS: 281 15:52:04 -718.975403 16.796147 BFGS: 282 15:52:04 -720.523166 16.882789 BFGS: 283 15:52:05 -722.022407 16.963499 BFGS: 284 15:52:05 -723.468073 17.030159 BFGS: 285 15:52:05 -724.852076 17.086725 BFGS: 286 15:52:06 -726.192140 17.134652 BFGS: 287 15:52:06 -727.503286 17.181953 BFGS: 288 15:52:07 -728.800346 17.224714 BFGS: 289 15:52:07 -730.106775 17.267929 BFGS: 290 15:52:08 -731.426283 17.313202 BFGS: 291 15:52:08 -732.777714 17.361843 BFGS: 292 15:52:09 -734.166125 17.417920 BFGS: 293 15:52:09 -735.623037 17.487705 BFGS: 294 15:52:09 -737.148949 17.565160 BFGS: 295 15:52:10 -738.768137 17.649676 BFGS: 296 15:52:10 -740.474796 17.744913 BFGS: 297 15:52:10 -742.261139 17.843026 BFGS: 298 15:52:11 -744.091547 17.943584 BFGS: 299 15:52:11 -745.980720 18.037655 BFGS: 300 15:52:11 -747.903856 18.137967 BFGS: 301 15:52:12 -749.894820 18.566962 BFGS: 302 15:52:12 -751.896220 19.135554 BFGS: 303 15:52:13 -753.921240 19.639589 BFGS: 304 15:52:13 -755.903647 20.177860 BFGS: 305 15:52:14 -757.864872 20.641212 BFGS: 306 15:52:14 -759.748115 21.133283 BFGS: 307 15:52:15 -761.586011 21.566764 BFGS: 308 15:52:15 -763.317077 22.002695 BFGS: 309 15:52:16 -764.953410 22.388227 BFGS: 310 15:52:16 -766.565188 22.788809 BFGS: 311 15:52:16 -768.047138 23.148391 BFGS: 312 15:52:16 -769.427182 23.520671 BFGS: 313 15:52:17 -770.633665 23.778839 BFGS: 314 15:52:17 -771.793121 24.100278 BFGS: 315 15:52:17 -772.849227 24.315919 BFGS: 316 15:52:17 -773.914161 24.565314 BFGS: 317 15:52:18 -774.960841 24.798213 BFGS: 318 15:52:18 -775.998377 25.024123 BFGS: 319 15:52:18 -777.012428 25.252533 BFGS: 320 15:52:18 -778.027324 25.444897 BFGS: 321 15:52:19 -779.054393 25.646916 BFGS: 322 15:52:19 -780.062014 25.822542 BFGS: 323 15:52:19 -781.083630 25.978248 BFGS: 324 15:52:20 -782.111713 26.117705 BFGS: 325 15:52:20 -783.100337 26.249746 BFGS: 326 15:52:20 -784.118125 26.320360 BFGS: 327 15:52:21 -785.131364 26.417321 BFGS: 328 15:52:21 -786.166894 26.444366 BFGS: 329 15:52:21 -787.231338 26.481060 BFGS: 330 15:52:22 -788.295719 26.504896 BFGS: 331 15:52:22 -789.355895 26.516777 BFGS: 332 15:52:22 -790.446106 26.526027 BFGS: 333 15:52:23 -791.541312 26.550309 BFGS: 334 15:52:23 -792.664648 26.571431 BFGS: 335 15:52:23 -793.813774 26.612331 BFGS: 336 15:52:24 -794.952865 26.665354 BFGS: 337 15:52:24 -796.100623 26.705244 BFGS: 338 15:52:24 -797.285719 26.750215 BFGS: 339 15:52:25 -798.491008 26.807289 BFGS: 340 15:52:25 -799.732927 26.858222 BFGS: 341 15:52:25 -801.005542 26.929272 BFGS: 342 15:52:26 -802.314696 27.006595 BFGS: 343 15:52:26 -803.652497 27.101415 BFGS: 344 15:52:27 -805.025674 27.205476 BFGS: 345 15:52:27 -806.433354 27.318093 BFGS: 346 15:52:27 -807.879399 27.443734 BFGS: 347 15:52:28 -809.359441 27.578489 BFGS: 348 15:52:28 -810.872064 27.720983 BFGS: 349 15:52:28 -812.416838 27.873325 BFGS: 350 15:52:29 -813.995110 28.032548 BFGS: 351 15:52:29 -815.602653 28.196607 BFGS: 352 15:52:29 -817.240423 28.366836 BFGS: 353 15:52:30 -818.903987 28.539797 BFGS: 354 15:52:30 -820.594629 28.714360 BFGS: 355 15:52:30 -822.303278 28.888081 BFGS: 356 15:52:31 -824.031534 29.062985 BFGS: 357 15:52:31 -825.781141 29.231301 BFGS: 358 15:52:31 -827.546778 29.384386 BFGS: 359 15:52:32 -829.321750 29.531809 BFGS: 360 15:52:32 -831.106452 29.661149 BFGS: 361 15:52:32 -832.899969 29.778875 BFGS: 362 15:52:33 -834.690998 29.875733 BFGS: 363 15:52:33 -836.473323 29.957007 BFGS: 364 15:52:33 -838.267325 30.011704 BFGS: 365 15:52:33 -840.046929 30.046708 BFGS: 366 15:52:34 -841.835539 30.054186 BFGS: 367 15:52:34 -843.610412 30.033013 BFGS: 368 15:52:35 -845.390848 29.987829 BFGS: 369 15:52:35 -847.153086 29.918020 BFGS: 370 15:52:35 -848.924101 29.816507 BFGS: 371 15:52:36 -850.682964 29.678706 BFGS: 372 15:52:36 -852.465457 29.500472 BFGS: 373 15:52:36 -854.241670 29.284853 BFGS: 374 15:52:36 -856.049342 29.014292 BFGS: 375 15:52:37 -857.851924 28.702807 BFGS: 376 15:52:37 -859.696014 28.313800 BFGS: 377 15:52:38 -861.585138 27.868176 BFGS: 378 15:52:38 -863.594480 27.355275 BFGS: 379 15:52:38 -865.698230 27.309657 BFGS: 380 15:52:38 -867.982823 27.712603 BFGS: 381 15:52:38 -869.848324 28.686641 BFGS: 382 15:52:38 -871.812450 29.628309 BFGS: 383 15:52:38 -873.792481 30.638417 BFGS: 384 15:52:38 -875.779002 31.666102 BFGS: 385 15:52:38 -877.765105 32.700570 BFGS: 386 15:52:39 -879.751029 33.745233 BFGS: 387 15:52:39 -881.736781 34.799496 BFGS: 388 15:52:39 -883.722607 35.866274 BFGS: 389 15:52:39 -885.704991 36.945747 BFGS: 390 15:52:40 -887.693729 38.036623 BFGS: 391 15:52:40 -889.670125 39.137059 BFGS: 392 15:52:40 -891.640937 40.245602 BFGS: 393 15:52:40 -893.584814 41.353287 BFGS: 394 15:52:41 -895.525696 42.466540 BFGS: 395 15:52:41 -897.446791 43.571574 BFGS: 396 15:52:41 -899.349083 44.668132 BFGS: 397 15:52:42 -901.227483 45.744207 BFGS: 398 15:52:42 -903.079430 46.785821 BFGS: 399 15:52:42 -904.897645 47.771520 BFGS: 400 15:52:43 -906.677223 48.675476 BFGS: 401 15:52:43 -908.427272 49.481171 BFGS: 402 15:52:43 -910.167735 50.176510 BFGS: 403 15:52:43 -911.904699 50.761157 BFGS: 404 15:52:43 -913.640879 51.228656 BFGS: 405 15:52:43 -915.377573 51.586267 BFGS: 406 15:52:43 -917.103182 51.827168 BFGS: 407 15:52:43 -918.831324 51.970387 BFGS: 408 15:52:43 -920.560971 52.029768 BFGS: 409 15:52:43 -922.298094 52.026457 BFGS: 410 15:52:43 -924.052570 51.965681 BFGS: 411 15:52:44 -925.841723 51.879738 BFGS: 412 15:52:44 -927.662984 51.763177 BFGS: 413 15:52:44 -929.540623 51.650759 BFGS: 414 15:52:44 -931.459870 51.506172 BFGS: 415 15:52:44 -933.447301 51.362409 BFGS: 416 15:52:44 -935.470066 51.164773 BFGS: 417 15:52:44 -937.498521 51.000196 BFGS: 418 15:52:44 -939.497114 50.756258 BFGS: 419 15:52:44 -941.486094 50.613429 BFGS: 420 15:52:44 -943.452801 50.294533 BFGS: 421 15:52:44 -945.420243 50.123475 BFGS: 422 15:52:44 -947.358787 49.736415 BFGS: 423 15:52:44 -949.294055 49.553080 BFGS: 424 15:52:45 -951.200173 49.170569 BFGS: 425 15:52:45 -953.095808 48.940434 BFGS: 426 15:52:45 -954.967663 48.600599 BFGS: 427 15:52:45 -956.837111 48.339970 BFGS: 428 15:52:45 -958.692344 48.019416 BFGS: 429 15:52:45 -960.539469 47.753813 BFGS: 430 15:52:45 -962.381502 47.443845 BFGS: 431 15:52:45 -964.226085 47.182817 BFGS: 432 15:52:45 -966.073277 46.863736 BFGS: 433 15:52:45 -967.933154 46.579279 BFGS: 434 15:52:45 -969.811698 46.223821 BFGS: 435 15:52:46 -971.712097 45.886457 BFGS: 436 15:52:46 -973.631974 45.466030 BFGS: 437 15:52:46 -975.577414 45.838839 BFGS: 438 15:52:46 -977.549907 46.600476 BFGS: 439 15:52:46 -979.530655 47.341302 BFGS: 440 15:52:46 -981.510823 48.055628 BFGS: 441 15:52:46 -983.477688 48.750278 BFGS: 442 15:52:46 -985.426722 49.420186 BFGS: 443 15:52:46 -987.357159 50.082635 BFGS: 444 15:52:46 -989.269794 50.726385 BFGS: 445 15:52:46 -991.170355 51.369367 BFGS: 446 15:52:46 -993.067596 52.001654 BFGS: 447 15:52:46 -994.964410 52.633511 BFGS: 448 15:52:47 -996.858314 53.245398 BFGS: 449 15:52:47 -998.763816 53.865158 BFGS: 450 15:52:47 -1000.665653 54.463920 BFGS: 451 15:52:47 -1002.569114 55.058249 BFGS: 452 15:52:47 -1004.469528 55.638393 BFGS: 453 15:52:47 -1006.368092 56.209145 BFGS: 454 15:52:47 -1008.263231 56.769858 BFGS: 455 15:52:47 -1010.151445 57.324570 BFGS: 456 15:52:47 -1012.036441 57.865169 BFGS: 457 15:52:47 -1013.914360 58.400004 BFGS: 458 15:52:47 -1015.781425 58.924657 BFGS: 459 15:52:48 -1017.637310 59.442634 BFGS: 460 15:52:48 -1019.482517 59.954568 BFGS: 461 15:52:48 -1021.316737 60.457763 BFGS: 462 15:52:48 -1023.142894 60.952976 BFGS: 463 15:52:48 -1024.955067 61.445700 BFGS: 464 15:52:48 -1026.756626 61.922259 BFGS: 465 15:52:48 -1028.545040 62.393157 BFGS: 466 15:52:48 -1030.318045 62.854782 BFGS: 467 15:52:48 -1032.071577 63.317127 BFGS: 468 15:52:48 -1033.806579 63.771149 BFGS: 469 15:52:48 -1035.523818 64.222654 BFGS: 470 15:52:48 -1037.227667 64.666996 BFGS: 471 15:52:48 -1038.917806 65.105126 BFGS: 472 15:52:48 -1040.593017 65.529184 BFGS: 473 15:52:49 -1042.254247 65.960934 BFGS: 474 15:52:49 -1043.903355 66.379802 BFGS: 475 15:52:49 -1045.541255 66.794659 BFGS: 476 15:52:49 -1047.171660 67.202006 BFGS: 477 15:52:49 -1048.798328 67.597931 BFGS: 478 15:52:50 -1050.426576 67.979452 BFGS: 479 15:52:50 -1052.058273 68.344908 BFGS: 480 15:52:50 -1053.692916 68.692957 BFGS: 481 15:52:51 -1055.327353 69.026155 BFGS: 482 15:52:51 -1056.958059 69.349505 BFGS: 483 15:52:51 -1058.570737 69.653077 BFGS: 484 15:52:52 -1060.161877 69.975459 BFGS: 485 15:52:52 -1061.722110 70.293067 BFGS: 486 15:52:52 -1063.248938 70.620024 BFGS: 487 15:52:53 -1064.741151 70.955103 BFGS: 488 15:52:53 -1066.213465 71.284460 BFGS: 489 15:52:53 -1067.680801 71.604325 BFGS: 490 15:52:53 -1069.169596 71.892846 BFGS: 491 15:52:54 -1070.694758 72.148367 BFGS: 492 15:52:54 -1072.281760 72.331079 BFGS: 493 15:52:54 -1073.911625 72.487011 BFGS: 494 15:52:55 -1075.546317 72.595892 BFGS: 495 15:52:55 -1077.137177 72.730432 BFGS: 496 15:52:55 -1078.672639 72.872625 BFGS: 497 15:52:56 -1080.119837 73.062831 BFGS: 498 15:52:56 -1081.517669 73.264967 BFGS: 499 15:52:56 -1082.912342 73.463119 BFGS: 500 15:52:57 -1084.316205 73.638065 BFGS: 501 15:52:57 -1085.736365 73.788171 BFGS: 502 15:52:57 -1087.178962 73.915957 BFGS: 503 15:52:57 -1088.638802 74.019709 BFGS: 504 15:52:57 -1090.112732 74.094674 BFGS: 505 15:52:57 -1091.593082 74.153598 BFGS: 506 15:52:57 -1093.075177 74.196975 BFGS: 507 15:52:57 -1094.551945 74.227578 BFGS: 508 15:52:57 -1096.018536 74.250297 BFGS: 509 15:52:57 -1097.468540 74.261728 BFGS: 510 15:52:57 -1098.906710 74.271169 BFGS: 511 15:52:57 -1100.337118 74.265966 BFGS: 512 15:52:58 -1101.765901 74.258742 BFGS: 513 15:52:58 -1103.202181 74.231369 BFGS: 514 15:52:58 -1104.636198 74.192547 BFGS: 515 15:52:58 -1106.083129 74.142160 BFGS: 516 15:52:58 -1107.553331 74.074839 BFGS: 517 15:52:58 -1109.051670 73.979110 BFGS: 518 15:52:58 -1110.591996 73.862534 BFGS: 519 15:52:58 -1112.164942 73.715970 BFGS: 520 15:52:58 -1113.763795 73.536761 BFGS: 521 15:52:58 -1115.372297 73.332660 BFGS: 522 15:52:58 -1116.968662 73.104052 BFGS: 523 15:52:58 -1118.528917 72.865411 BFGS: 524 15:52:58 -1120.044365 72.615900 BFGS: 525 15:52:59 -1121.509271 72.368798 BFGS: 526 15:52:59 -1122.988274 72.122742 BFGS: 527 15:52:59 -1124.469246 71.849738 BFGS: 528 15:52:59 -1125.963114 71.581349 BFGS: 529 15:52:59 -1127.485858 71.277787 BFGS: 530 15:52:59 -1129.041364 70.973820 BFGS: 531 15:52:59 -1130.641527 70.631806 BFGS: 532 15:52:59 -1132.270090 70.268998 BFGS: 533 15:52:59 -1133.901929 69.851334 BFGS: 534 15:52:59 -1135.535346 69.435069 BFGS: 535 15:52:59 -1137.171283 68.957853 BFGS: 536 15:52:59 -1138.810870 68.495754 BFGS: 537 15:53:00 -1140.456057 67.965154 BFGS: 538 15:53:00 -1142.099797 67.460839 BFGS: 539 15:53:00 -1143.748487 66.872946 BFGS: 540 15:53:00 -1145.402715 66.325242 BFGS: 541 15:53:00 -1147.061160 65.678774 BFGS: 542 15:53:00 -1148.731707 65.081722 BFGS: 543 15:53:00 -1150.407786 64.378865 BFGS: 544 15:53:00 -1152.096670 63.724892 BFGS: 545 15:53:00 -1153.791080 62.972492 BFGS: 546 15:53:00 -1155.501040 62.255115 BFGS: 547 15:53:00 -1157.215400 61.453399 BFGS: 548 15:53:00 -1158.947534 60.666140 BFGS: 549 15:53:00 -1160.688847 59.809518 BFGS: 550 15:53:01 -1162.442325 58.960759 BFGS: 551 15:53:01 -1164.204058 58.047337 BFGS: 552 15:53:01 -1165.981053 57.136187 BFGS: 553 15:53:01 -1167.770241 56.166721 BFGS: 554 15:53:01 -1169.573315 55.190031 BFGS: 555 15:53:01 -1171.392186 54.161511 BFGS: 556 15:53:01 -1173.226765 53.112457 BFGS: 557 15:53:01 -1175.074646 52.028046 BFGS: 558 15:53:01 -1176.943263 50.927243 BFGS: 559 15:53:01 -1178.819969 49.776553 BFGS: 560 15:53:02 -1180.734417 49.523421 BFGS: 561 15:53:02 -1182.624345 49.482070 BFGS: 562 15:53:02 -1184.630692 49.123632 BFGS: 563 15:53:02 -1186.518012 49.156353 BFGS: 564 15:53:02 -1188.593190 48.714459 BFGS: 565 15:53:02 -1190.559298 48.605793 BFGS: 566 15:53:03 -1192.493447 48.368876 BFGS: 567 15:53:03 -1194.484891 48.134381 BFGS: 568 15:53:03 -1196.454011 47.878488 BFGS: 569 15:53:03 -1198.478721 47.591670 BFGS: 570 15:53:04 -1200.482198 47.317336 BFGS: 571 15:53:04 -1202.534313 47.016311 BFGS: 572 15:53:04 -1204.573174 46.733630 BFGS: 573 15:53:05 -1206.653266 46.436407 BFGS: 574 15:53:05 -1208.725671 46.158046 BFGS: 575 15:53:05 -1210.830334 45.877921 BFGS: 576 15:53:06 -1212.932122 45.621587 BFGS: 577 15:53:06 -1215.057092 45.366320 BFGS: 578 15:53:06 -1217.191163 45.133949 BFGS: 579 15:53:06 -1219.337491 44.914932 BFGS: 580 15:53:07 -1221.497005 44.713584 BFGS: 581 15:53:07 -1223.665453 44.532856 BFGS: 582 15:53:07 -1225.843974 44.370078 BFGS: 583 15:53:07 -1228.032570 44.224506 BFGS: 584 15:53:08 -1230.230583 44.097265 BFGS: 585 15:53:08 -1232.429093 43.992237 BFGS: 586 15:53:08 -1234.634667 43.904003 BFGS: 587 15:53:09 -1236.846049 43.833360 BFGS: 588 15:53:09 -1239.065712 43.778883 BFGS: 589 15:53:09 -1241.290675 43.744522 BFGS: 590 15:53:09 -1243.515881 43.721608 BFGS: 591 15:53:09 -1245.745301 43.714805 BFGS: 592 15:53:09 -1247.979193 43.718934 BFGS: 593 15:53:09 -1250.228645 43.729647 BFGS: 594 15:53:09 -1252.490121 43.748854 BFGS: 595 15:53:09 -1254.791501 43.765787 BFGS: 596 15:53:09 -1257.171724 43.766727 BFGS: 597 15:53:09 -1259.458338 45.680900 BFGS: 598 15:53:09 -1261.741853 47.691262 BFGS: 599 15:53:10 -1264.048437 49.663060 BFGS: 600 15:53:10 -1266.363382 51.661447 BFGS: 601 15:53:10 -1268.702818 53.635710 BFGS: 602 15:53:10 -1271.052148 55.635983 BFGS: 603 15:53:10 -1273.421822 57.620854 BFGS: 604 15:53:10 -1275.802556 59.604083 BFGS: 605 15:53:10 -1278.214517 61.578414 BFGS: 606 15:53:10 -1280.643029 63.555757 BFGS: 607 15:53:10 -1283.104716 65.516335 BFGS: 608 15:53:10 -1285.585134 67.480948 BFGS: 609 15:53:10 -1288.097131 69.424474 BFGS: 610 15:53:10 -1290.627322 71.373021 BFGS: 611 15:53:10 -1293.192487 73.285143 BFGS: 612 15:53:11 -1295.779661 75.199526 BFGS: 613 15:53:11 -1298.403801 77.071165 BFGS: 614 15:53:11 -1301.049612 78.941286 BFGS: 615 15:53:11 -1303.730387 80.775997 BFGS: 616 15:53:11 -1306.430025 82.594916 BFGS: 617 15:53:11 -1309.164188 84.374300 BFGS: 618 15:53:11 -1311.912472 86.133422 BFGS: 619 15:53:11 -1314.696742 87.830241 BFGS: 620 15:53:11 -1317.496774 89.520300 BFGS: 621 15:53:11 -1320.331834 91.139463 BFGS: 622 15:53:11 -1323.181061 92.734832 BFGS: 623 15:53:11 -1326.063401 94.261461 BFGS: 624 15:53:11 -1328.955394 95.748594 BFGS: 625 15:53:12 -1331.881536 97.163516 BFGS: 626 15:53:12 -1334.820999 98.538042 BFGS: 627 15:53:12 -1337.798717 99.808978 BFGS: 628 15:53:12 -1340.786103 101.040516 BFGS: 629 15:53:13 -1343.819493 102.145096 BFGS: 630 15:53:13 -1346.863148 103.209477 BFGS: 631 15:53:13 -1349.965953 104.121653 BFGS: 632 15:53:14 -1353.083642 104.999996 BFGS: 633 15:53:14 -1356.276640 105.686498 BFGS: 634 15:53:14 -1359.486111 106.332175 BFGS: 635 15:53:14 -1362.795072 106.752013 BFGS: 636 15:53:14 -1366.127659 107.145871 BFGS: 637 15:53:14 -1369.588321 107.259358 BFGS: 638 15:53:14 -1373.086851 107.353866 BFGS: 639 15:53:14 -1376.553855 107.150483 BFGS: 640 15:53:14 -1379.946090 106.945676 BFGS: 641 15:53:15 -1383.163559 106.501229 BFGS: 642 15:53:15 -1386.338311 106.064141 BFGS: 643 15:53:15 -1389.394493 105.475906 BFGS: 644 15:53:15 -1392.427944 104.880116 BFGS: 645 15:53:15 -1395.391265 104.190466 BFGS: 646 15:53:15 -1398.359710 103.491436 BFGS: 647 15:53:15 -1401.297784 102.718021 BFGS: 648 15:53:15 -1404.273339 101.930729 BFGS: 649 15:53:15 -1407.260182 101.076625 BFGS: 650 15:53:15 -1410.307851 100.184078 BFGS: 651 15:53:15 -1413.404474 99.222082 BFGS: 652 15:53:15 -1416.606685 98.234182 BFGS: 653 15:53:15 -1419.901485 97.154609 BFGS: 654 15:53:16 -1423.324974 96.010010 BFGS: 655 15:53:16 -1426.893281 94.779386 BFGS: 656 15:53:16 -1430.628731 93.449158 BFGS: 657 15:53:16 -1434.557843 92.013184 BFGS: 658 15:53:16 -1438.699132 90.453229 BFGS: 659 15:53:16 -1443.073669 88.753800 BFGS: 660 15:53:16 -1447.686651 86.883308 BFGS: 661 15:53:16 -1452.527770 84.811151 BFGS: 662 15:53:16 -1457.555007 82.454628 BFGS: 663 15:53:16 -1462.621161 79.661663 BFGS: 664 15:53:16 -1467.204545 76.411947 BFGS: 665 15:53:17 -1471.402863 72.233457 BFGS: 666 15:53:17 -1474.840457 68.692652 BFGS: 667 15:53:17 -1478.054429 66.329284 BFGS: 668 15:53:17 -1481.393299 64.502086 BFGS: 669 15:53:17 -1484.908860 62.923265 BFGS: 670 15:53:17 -1488.615775 61.457660 BFGS: 671 15:53:17 -1492.258061 60.130500 BFGS: 672 15:53:17 -1495.571191 58.989953 BFGS: 673 15:53:17 -1498.646347 57.977096 BFGS: 674 15:53:17 -1501.542576 57.049264 BFGS: 675 15:53:17 -1504.298671 56.180442 BFGS: 676 15:53:17 -1506.943734 55.351835 BFGS: 677 15:53:18 -1509.498683 54.550291 BFGS: 678 15:53:18 -1511.976210 53.773257 BFGS: 679 15:53:18 -1514.396656 52.995250 BFGS: 680 15:53:18 -1516.765755 52.215783 BFGS: 681 15:53:18 -1519.093711 51.417628 BFGS: 682 15:53:18 -1521.386105 50.604641 BFGS: 683 15:53:18 -1523.652609 49.750388 BFGS: 684 15:53:18 -1525.897467 48.857762 BFGS: 685 15:53:18 -1528.128814 47.914816 BFGS: 686 15:53:18 -1530.355525 46.892326 BFGS: 687 15:53:18 -1532.580797 45.786352 BFGS: 688 15:53:19 -1534.815784 44.570221 BFGS: 689 15:53:19 -1537.066466 43.231758 BFGS: 690 15:53:19 -1539.342248 41.737823 BFGS: 691 15:53:19 -1541.653346 40.047682 BFGS: 692 15:53:19 -1544.017216 38.113113 BFGS: 693 15:53:19 -1546.453803 35.861906 BFGS: 694 15:53:19 -1548.997794 33.595674 BFGS: 695 15:53:19 -1551.404994 32.303618 BFGS: 696 15:53:19 -1553.560846 30.965382 BFGS: 697 15:53:19 -1555.555242 29.595348 BFGS: 698 15:53:19 -1557.471542 28.225707 BFGS: 699 15:53:20 -1559.353077 26.868794 BFGS: 700 15:53:20 -1561.244011 25.550665 BFGS: 701 15:53:20 -1563.147671 24.270349 BFGS: 702 15:53:20 -1565.076358 23.061255 BFGS: 703 15:53:20 -1567.005849 22.108785 BFGS: 704 15:53:20 -1568.945132 22.563089 BFGS: 705 15:53:20 -1570.850619 23.172094 BFGS: 706 15:53:20 -1572.400802 23.696029 BFGS: 707 15:53:20 -1573.774931 24.335485 BFGS: 708 15:53:20 -1574.955660 24.839735 BFGS: 709 15:53:20 -1576.069102 25.483212 BFGS: 710 15:53:20 -1577.068619 25.931874 BFGS: 711 15:53:21 -1578.058036 26.526037 BFGS: 712 15:53:21 -1578.984978 26.883316 BFGS: 713 15:53:21 -1579.939217 27.370590 BFGS: 714 15:53:21 -1580.875336 27.628710 BFGS: 715 15:53:21 -1581.871302 27.974557 BFGS: 716 15:53:21 -1582.892192 28.128089 BFGS: 717 15:53:21 -1584.000156 28.339375 BFGS: 718 15:53:21 -1585.172380 28.409200 BFGS: 719 15:53:21 -1586.466387 28.506173 BFGS: 720 15:53:21 -1587.868161 28.503720 BFGS: 721 15:53:21 -1589.425242 28.510963 BFGS: 722 15:53:21 -1591.137662 28.463593 BFGS: 723 15:53:22 -1592.858638 28.413414 BFGS: 724 15:53:22 -1594.468435 28.344392 BFGS: 725 15:53:22 -1596.009069 28.261950 BFGS: 726 15:53:22 -1597.507947 28.172347 BFGS: 727 15:53:22 -1598.978976 28.068382 BFGS: 728 15:53:22 -1600.434410 27.942536 BFGS: 729 15:53:22 -1601.878389 27.879549 BFGS: 730 15:53:22 -1603.315455 28.528377 BFGS: 731 15:53:22 -1604.744253 29.103910 BFGS: 732 15:53:22 -1606.166476 29.602846 BFGS: 733 15:53:22 -1607.579984 30.029985 BFGS: 734 15:53:22 -1608.980674 30.362646 BFGS: 735 15:53:22 -1610.367617 30.605747 BFGS: 736 15:53:23 -1611.738940 30.757161 BFGS: 737 15:53:23 -1613.089342 30.815962 BFGS: 738 15:53:23 -1614.419473 30.781278 BFGS: 739 15:53:23 -1615.727790 30.660396 BFGS: 740 15:53:23 -1617.017697 30.456870 BFGS: 741 15:53:23 -1618.294055 30.177385 BFGS: 742 15:53:23 -1619.562863 29.834284 BFGS: 743 15:53:23 -1620.835008 29.440132 BFGS: 744 15:53:23 -1622.123698 29.011154 BFGS: 745 15:53:23 -1623.445822 28.543946 BFGS: 746 15:53:24 -1624.819658 28.047040 BFGS: 747 15:53:24 -1626.278506 27.515353 BFGS: 748 15:53:24 -1627.763649 26.971802 BFGS: 749 15:53:24 -1629.122027 26.483980 BFGS: 750 15:53:24 -1630.396082 26.032322 BFGS: 751 15:53:24 -1631.643039 25.565084 BFGS: 752 15:53:24 -1632.859087 25.102225 BFGS: 753 15:53:24 -1634.095814 24.563209 BFGS: 754 15:53:24 -1635.308319 24.034580 BFGS: 755 15:53:24 -1636.582965 23.355892 BFGS: 756 15:53:24 -1637.805674 22.990886 BFGS: 757 15:53:25 -1639.129717 23.111827 BFGS: 758 15:53:25 -1640.380415 23.068630 BFGS: 759 15:53:25 -1641.726923 23.075179 BFGS: 760 15:53:25 -1643.038745 22.945965 BFGS: 761 15:53:26 -1644.418617 22.810654 BFGS: 762 15:53:26 -1645.795138 22.572418 BFGS: 763 15:53:26 -1647.223561 22.282305 BFGS: 764 15:53:26 -1648.664236 21.894635 BFGS: 765 15:53:26 -1650.149354 21.421259 BFGS: 766 15:53:26 -1651.659163 20.826975 BFGS: 767 15:53:26 -1653.217974 20.091098 BFGS: 768 15:53:27 -1654.817731 19.164189 BFGS: 769 15:53:27 -1656.492215 17.933387 BFGS: 770 15:53:27 -1658.263716 16.167084 BFGS: 771 15:53:27 -1659.698667 14.134540 BFGS: 772 15:53:27 -1660.958882 17.123815 BFGS: 773 15:53:27 -1662.023075 18.666660 BFGS: 774 15:53:27 -1662.830806 18.984796 BFGS: 775 15:53:27 -1663.602737 18.803848 BFGS: 776 15:53:27 -1664.392497 18.326831 BFGS: 777 15:53:27 -1665.224948 17.641086 BFGS: 778 15:53:27 -1666.121442 16.792203 BFGS: 779 15:53:27 -1667.104412 15.796123 BFGS: 780 15:53:28 -1668.194487 15.506749 BFGS: 781 15:53:28 -1669.363024 15.980686 BFGS: 782 15:53:28 -1670.430548 16.351261 BFGS: 783 15:53:28 -1671.440544 16.662712 BFGS: 784 15:53:28 -1672.418044 16.926422 BFGS: 785 15:53:28 -1673.376402 17.157944 BFGS: 786 15:53:28 -1674.325241 17.372925 BFGS: 787 15:53:28 -1675.268100 17.569344 BFGS: 788 15:53:28 -1676.208953 17.761457 BFGS: 789 15:53:28 -1677.151404 17.957983 BFGS: 790 15:53:28 -1678.092629 18.189369 BFGS: 791 15:53:28 -1679.035816 18.453407 BFGS: 792 15:53:28 -1679.980483 18.748952 BFGS: 793 15:53:29 -1680.925026 19.074743 BFGS: 794 15:53:29 -1681.869855 19.430206 BFGS: 795 15:53:29 -1682.814467 19.814468 BFGS: 796 15:53:29 -1683.760545 20.240492 BFGS: 797 15:53:29 -1684.705715 20.950838 BFGS: 798 15:53:29 -1685.651482 21.635598 BFGS: 799 15:53:29 -1686.595222 22.368881 BFGS: 800 15:53:29 -1687.537347 23.083308 BFGS: 801 15:53:29 -1688.472764 23.838065 BFGS: 802 15:53:29 -1689.402743 24.538047 BFGS: 803 15:53:29 -1690.323954 25.278374 BFGS: 804 15:53:29 -1691.235075 25.945173 BFGS: 805 15:53:30 -1692.130228 26.645519 BFGS: 806 15:53:30 -1693.011102 27.225533 BFGS: 807 15:53:30 -1693.870487 27.876712 BFGS: 808 15:53:30 -1694.710547 28.316613 BFGS: 809 15:53:30 -1695.522969 28.909762 BFGS: 810 15:53:30 -1696.311982 29.151643 BFGS: 811 15:53:30 -1697.066100 29.724575 BFGS: 812 15:53:30 -1697.800247 30.289220 BFGS: 813 15:53:30 -1698.494170 31.021614 BFGS: 814 15:53:30 -1699.168585 31.802256 BFGS: 815 15:53:31 -1699.806173 32.539208 BFGS: 816 15:53:31 -1700.425458 33.321332 BFGS: 817 15:53:31 -1701.019299 34.067439 BFGS: 818 15:53:31 -1701.602646 34.835489 BFGS: 819 15:53:31 -1702.178611 35.579313 BFGS: 820 15:53:31 -1702.758090 36.320456 BFGS: 821 15:53:31 -1703.349208 37.040351 BFGS: 822 15:53:31 -1703.958246 37.750849 BFGS: 823 15:53:31 -1704.596436 38.446291 BFGS: 824 15:53:31 -1705.263781 39.125229 BFGS: 825 15:53:31 -1705.965200 39.792699 BFGS: 826 15:53:32 -1706.695968 40.424640 BFGS: 827 15:53:32 -1707.460546 41.061333 BFGS: 828 15:53:32 -1708.248677 41.654911 BFGS: 829 15:53:32 -1709.063223 42.253735 BFGS: 830 15:53:32 -1709.894345 42.802109 BFGS: 831 15:53:32 -1710.749419 43.361272 BFGS: 832 15:53:32 -1711.615277 43.861589 BFGS: 833 15:53:32 -1712.504755 44.381308 BFGS: 834 15:53:32 -1713.401026 44.825885 BFGS: 835 15:53:32 -1714.332946 45.260544 BFGS: 836 15:53:32 -1715.270412 45.613033 BFGS: 837 15:53:33 -1716.266847 45.913254 BFGS: 838 15:53:33 -1717.266336 46.084660 BFGS: 839 15:53:33 -1718.374357 46.156001 BFGS: 840 15:53:33 -1719.481910 46.092308 BFGS: 841 15:53:33 -1720.660618 45.880038 BFGS: 842 15:53:33 -1721.786592 45.639858 BFGS: 843 15:53:33 -1722.897344 46.173936 BFGS: 844 15:53:33 -1723.993463 46.583023 BFGS: 845 15:53:33 -1725.111530 47.363778 BFGS: 846 15:53:33 -1726.234087 47.691590 BFGS: 847 15:53:33 -1727.389894 48.268931 BFGS: 848 15:53:33 -1728.554610 48.500560 BFGS: 849 15:53:34 -1729.752973 48.895405 BFGS: 850 15:53:34 -1730.964540 49.037655 BFGS: 851 15:53:34 -1732.201956 49.284228 BFGS: 852 15:53:34 -1733.457471 49.362612 BFGS: 853 15:53:34 -1734.725583 49.502795 BFGS: 854 15:53:34 -1736.026285 49.521096 BFGS: 855 15:53:34 -1737.331680 49.575741 BFGS: 856 15:53:34 -1738.684567 49.538847 BFGS: 857 15:53:34 -1740.024025 49.502931 BFGS: 858 15:53:34 -1741.426913 49.426364 BFGS: 859 15:53:34 -1742.808232 49.290689 BFGS: 860 15:53:35 -1744.262869 49.163505 BFGS: 861 15:53:35 -1745.698283 48.917753 BFGS: 862 15:53:35 -1747.195201 48.691142 BFGS: 863 15:53:35 -1748.678386 48.327721 BFGS: 864 15:53:35 -1750.203480 47.992642 BFGS: 865 15:53:35 -1751.716931 47.519448 BFGS: 866 15:53:35 -1753.246725 47.086213 BFGS: 867 15:53:35 -1754.755328 46.535650 BFGS: 868 15:53:35 -1756.268655 46.026400 BFGS: 869 15:53:35 -1757.758138 45.412769 BFGS: 870 15:53:35 -1759.234329 44.858250 BFGS: 871 15:53:35 -1760.679829 44.208087 BFGS: 872 15:53:36 -1762.102677 43.641023 BFGS: 873 15:53:36 -1763.496891 42.979023 BFGS: 874 15:53:36 -1764.864615 42.391833 BFGS: 875 15:53:36 -1766.201912 41.736861 BFGS: 876 15:53:36 -1767.513733 41.141414 BFGS: 877 15:53:36 -1768.788763 40.497470 BFGS: 878 15:53:36 -1770.037793 39.911840 BFGS: 879 15:53:36 -1771.250194 39.279347 BFGS: 880 15:53:36 -1772.437349 38.706101 BFGS: 881 15:53:36 -1773.590127 38.082917 BFGS: 882 15:53:36 -1774.715327 37.528083 BFGS: 883 15:53:37 -1775.808546 36.930564 BFGS: 884 15:53:37 -1776.882973 36.383515 BFGS: 885 15:53:37 -1777.922599 35.800797 BFGS: 886 15:53:37 -1778.947133 35.276532 BFGS: 887 15:53:37 -1779.938157 34.708755 BFGS: 888 15:53:37 -1780.919398 34.195922 BFGS: 889 15:53:37 -1781.870083 33.651724 BFGS: 890 15:53:37 -1782.816505 33.150883 BFGS: 891 15:53:37 -1783.734085 32.623166 BFGS: 892 15:53:37 -1784.650638 32.134094 BFGS: 893 15:53:37 -1785.545419 31.784519 BFGS: 894 15:53:37 -1786.437803 31.756475 BFGS: 895 15:53:38 -1787.312075 31.698454 BFGS: 896 15:53:38 -1788.184410 31.702305 BFGS: 897 15:53:38 -1789.041674 31.687398 BFGS: 898 15:53:38 -1789.896413 31.727953 BFGS: 899 15:53:38 -1790.734984 31.748882 BFGS: 900 15:53:38 -1791.570633 31.821747 BFGS: 901 15:53:38 -1792.388416 31.877531 BFGS: 902 15:53:38 -1793.200110 31.979924 BFGS: 903 15:53:38 -1793.993766 32.064977 BFGS: 904 15:53:38 -1794.778510 32.189150 BFGS: 905 15:53:38 -1795.544823 32.297040 BFGS: 906 15:53:38 -1796.299210 32.430702 BFGS: 907 15:53:39 -1797.032719 32.544894 BFGS: 908 15:53:39 -1797.750031 32.676793 BFGS: 909 15:53:39 -1798.443401 32.789377 BFGS: 910 15:53:39 -1799.116567 32.912629 BFGS: 911 15:53:39 -1799.766089 33.026868 BFGS: 912 15:53:39 -1800.402987 33.159962 BFGS: 913 15:53:39 -1801.040350 33.316009 BFGS: 914 15:53:39 -1801.680780 33.459528 BFGS: 915 15:53:39 -1802.326243 33.605030 BFGS: 916 15:53:39 -1802.976971 33.746486 BFGS: 917 15:53:39 -1803.636951 33.875172 BFGS: 918 15:53:39 -1804.312812 34.010688 BFGS: 919 15:53:40 -1805.004373 34.120963 BFGS: 920 15:53:40 -1805.722461 34.208872 BFGS: 921 15:53:40 -1806.470200 34.261659 BFGS: 922 15:53:40 -1807.267218 34.310098 BFGS: 923 15:53:40 -1808.112188 34.283134 BFGS: 924 15:53:40 -1809.034673 34.260143 BFGS: 925 15:53:40 -1809.995046 34.175741 BFGS: 926 15:53:40 -1810.992719 34.488557 BFGS: 927 15:53:40 -1812.027767 34.614127 BFGS: 928 15:53:40 -1813.125310 34.726423 BFGS: 929 15:53:40 -1814.281741 34.606888 BFGS: 930 15:53:40 -1815.542207 34.534522 BFGS: 931 15:53:41 -1816.875890 34.135654 BFGS: 932 15:53:41 -1818.356623 34.096043 BFGS: 933 15:53:41 -1819.924077 34.488728 BFGS: 934 15:53:41 -1821.664795 34.670031 BFGS: 935 15:53:41 -1823.514088 34.787228 BFGS: 936 15:53:41 -1825.547056 34.651019 BFGS: 937 15:53:41 -1827.714222 34.374950 BFGS: 938 15:53:41 -1830.072958 33.797655 BFGS: 939 15:53:41 -1832.596830 32.996645 BFGS: 940 15:53:41 -1835.353205 31.786785 BFGS: 941 15:53:41 -1838.349838 30.216868 BFGS: 942 15:53:42 -1841.684115 28.035807 BFGS: 943 15:53:42 -1845.426702 25.212458 BFGS: 944 15:53:42 -1849.745473 25.737685 BFGS: 945 15:53:42 -1854.852486 26.500692 BFGS: 946 15:53:42 -1860.900743 27.495645 BFGS: 947 15:53:42 -1864.689429 27.746721 BFGS: 948 15:53:42 -1868.312543 28.314970 BFGS: 949 15:53:42 -1871.190763 28.532948 BFGS: 950 15:53:42 -1873.976475 28.147903 BFGS: 951 15:53:42 -1876.746387 27.522796 BFGS: 952 15:53:42 -1879.187246 26.594321 BFGS: 953 15:53:42 -1882.002830 25.305739 BFGS: 954 15:53:43 -1884.188390 23.958234 BFGS: 955 15:53:43 -1886.882692 25.908745 BFGS: 956 15:53:43 -1889.014283 26.560595 BFGS: 957 15:53:43 -1891.013241 27.582113 BFGS: 958 15:53:43 -1892.540115 27.024426 BFGS: 959 15:53:43 -1893.851414 26.603231 BFGS: 960 15:53:43 -1895.166916 25.642113 BFGS: 961 15:53:43 -1896.448803 24.492379 BFGS: 962 15:53:43 -1897.775429 23.033295 BFGS: 963 15:53:43 -1899.073964 21.005085 BFGS: 964 15:53:43 -1900.331699 18.433612 BFGS: 965 15:53:44 -1901.451563 17.435915 BFGS: 966 15:53:44 -1902.137116 17.893107 BFGS: 967 15:53:44 -1903.540454 18.636217 BFGS: 968 15:53:44 -1905.668584 17.128622 BFGS: 969 15:53:44 -1908.819516 19.978065 BFGS: 970 15:53:44 -1912.971847 19.434128 BFGS: 971 15:53:44 -1916.896155 16.593020 BFGS: 972 15:53:44 -1918.901921 12.113457 BFGS: 973 15:53:44 -1920.456346 12.644037 BFGS: 974 15:53:44 -1921.754511 12.271029 BFGS: 975 15:53:44 -1922.710487 11.943001 BFGS: 976 15:53:45 -1923.210825 11.962621 BFGS: 977 15:53:45 -1923.573121 12.202743 BFGS: 978 15:53:45 -1923.865264 14.347413 BFGS: 979 15:53:45 -1924.093381 15.008721 BFGS: 980 15:53:45 -1924.343844 15.699130 BFGS: 981 15:53:45 -1924.618504 15.037100 BFGS: 982 15:53:45 -1925.085302 14.309485 BFGS: 983 15:53:45 -1925.504535 12.756174 BFGS: 984 15:53:45 -1925.919261 11.622619 BFGS: 985 15:53:45 -1926.231286 10.680252 BFGS: 986 15:53:45 -1926.429173 10.443641 BFGS: 987 15:53:45 -1926.627685 10.275845 BFGS: 988 15:53:46 -1926.799715 10.040090 BFGS: 989 15:53:46 -1927.093812 9.556292 BFGS: 990 15:53:46 -1927.556473 8.493934 BFGS: 991 15:53:46 -1928.392198 6.625183 BFGS: 992 15:53:46 -1929.318554 4.661820 BFGS: 993 15:53:46 -1929.965163 3.247524 BFGS: 994 15:53:46 -1930.224413 2.901774 BFGS: 995 15:53:46 -1930.322017 3.095638 BFGS: 996 15:53:46 -1930.383021 3.300195 BFGS: 997 15:53:46 -1930.426004 3.369097 BFGS: 998 15:53:46 -1930.452491 3.333085 BFGS: 999 15:53:47 -1930.461853 3.271243 BFGS: 1000 15:53:47 -1930.468056 3.195099 BFGS: 1001 15:53:47 -1930.472472 3.148915 BFGS: 1002 15:53:47 -1930.482319 3.078776 BFGS: 1003 15:53:47 -1930.496788 3.060525 BFGS: 1004 15:53:47 -1930.537380 3.121212 BFGS: 1005 15:53:47 -1930.600272 3.329991 BFGS: 1006 15:53:47 -1930.694980 3.767202 BFGS: 1007 15:53:47 -1930.764354 4.109342 BFGS: 1008 15:53:47 -1930.791992 4.136336 BFGS: 1009 15:53:47 -1930.797604 4.013476 BFGS: 1010 15:53:48 -1930.799554 3.923726 BFGS: 1011 15:53:48 -1930.801418 3.844164 BFGS: 1012 15:53:48 -1930.803864 3.773250 BFGS: 1013 15:53:48 -1930.808698 3.678486 BFGS: 1014 15:53:48 -1930.818986 3.542095 BFGS: 1015 15:53:48 -1930.842998 3.285225 BFGS: 1016 15:53:48 -1930.890184 2.837949 BFGS: 1017 15:53:48 -1930.960939 2.161884 BFGS: 1018 15:53:48 -1931.019298 2.451387 BFGS: 1019 15:53:48 -1931.039554 2.393797 BFGS: 1020 15:53:48 -1931.042661 2.234520 BFGS: 1021 15:53:48 -1931.043567 2.149712 BFGS: 1022 15:53:49 -1931.044386 2.127538 BFGS: 1023 15:53:49 -1931.044720 2.115836 BFGS: 1024 15:53:49 -1931.048141 2.042568 BFGS: 1025 15:53:49 -1931.052758 1.964220 BFGS: 1026 15:53:49 -1931.065884 1.818966 BFGS: 1027 15:53:49 -1931.098016 2.093652 BFGS: 1028 15:53:49 -1931.176818 2.501524 BFGS: 1029 15:53:49 -1931.340291 2.847121 BFGS: 1030 15:53:49 -1931.592780 2.680177 BFGS: 1031 15:53:49 -1931.782747 1.990464 BFGS: 1032 15:53:49 -1931.891927 1.308778 BFGS: 1033 15:53:50 -1931.901329 1.155110 BFGS: 1034 15:53:50 -1931.902031 1.110553 BFGS: 1035 15:53:50 -1931.902070 1.105836 BFGS: 1036 15:53:50 -1931.902087 1.104588 BFGS: 1037 15:53:50 -1931.902096 1.104134 BFGS: 1038 15:53:50 -1931.902099 1.104302 BFGS: 1039 15:53:50 -1931.902102 1.104673 BFGS: 1040 15:53:50 -1931.902104 1.104921 BFGS: 1041 15:53:50 -1931.902115 1.106228 BFGS: 1042 15:53:50 -1931.902136 1.108093 BFGS: 1043 15:53:50 -1931.902197 1.111938 BFGS: 1044 15:53:51 -1931.902350 1.118609 BFGS: 1045 15:53:51 -1931.902756 1.130980 BFGS: 1046 15:53:51 -1931.903805 1.153289 BFGS: 1047 15:53:51 -1931.906501 1.192869 BFGS: 1048 15:53:51 -1931.913205 1.258664 BFGS: 1049 15:53:51 -1931.927911 1.318070 BFGS: 1050 15:53:51 -1931.955756 1.248447 BFGS: 1051 15:53:51 -1931.987334 0.846519 BFGS: 1052 15:53:51 -1932.004019 0.305339 BFGS: 1053 15:53:51 -1932.007168 0.203315 BFGS: 1054 15:53:51 -1932.007353 0.183182 BFGS: 1055 15:53:52 -1932.007369 0.183811 BFGS: 1056 15:53:52 -1932.007382 0.183665 BFGS: 1057 15:53:52 -1932.007388 0.184401 BFGS: 1058 15:53:52 -1932.007432 0.186054 BFGS: 1059 15:53:52 -1932.007516 0.187150 BFGS: 1060 15:53:52 -1932.007749 0.183392 BFGS: 1061 15:53:52 -1932.008247 0.166830 BFGS: 1062 15:53:52 -1932.009154 0.140151 BFGS: 1063 15:53:52 -1932.010169 0.106389 BFGS: 1064 15:53:52 -1932.010696 0.040945 BFGS: 1065 15:53:52 -1932.010793 0.007563 BFGS: 1066 15:53:52 -1932.010798 0.000938 BFGS: 1067 15:53:53 -1932.010799 0.000063 BFGS: 1068 15:53:53 -1932.010799 0.000007 BFGS: 1069 15:53:53 -1932.010799 0.000003 BFGS: 1070 15:53:53 -1932.010799 0.000001 BFGS: 1071 15:53:53 -1932.010799 0.000001 BFGS: 1072 15:53:53 -1932.010799 0.000000 BFGS: 1073 15:53:53 -1932.010799 0.000000 BFGS: 1074 15:53:53 -1932.010799 0.000000 BFGS: 1075 15:53:53 -1932.010799 0.000000 BFGS: 1076 15:53:53 -1932.010799 0.000000 Minimization converged after 1076 steps. Maximum force component: 6.338094681523302e-09 eV/Angstrom Maximum stress component: 2.574424041232806e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.15176035 0.25 0.83757011] [0.34823965 0.75 0.33757011] [0.84823965 0.75 0.16242989] [0.65176035 0.25 0.66242989] [0.99628988 0.25 0.64570939] [0.50371012 0.75 0.14570939] [0.00371012 0.75 0.35429061] [0.49628988 0.25 0.85429061] [0.82940608 0.01914695 0.06920101] [0.67059392 0.98085305 0.56920101] [0.17059392 0.51914695 0.93079899] [0.32940608 0.48085305 0.43079899] [0.17059392 0.98085305 0.93079899] [0.32940608 0.01914695 0.43079899] [0.82940608 0.48085305 0.06920101] [0.67059392 0.51914695 0.56920101] [0.65993989 0.03302952 0.8701738 ] [0.84006011 0.96697048 0.3701738 ] [0.34006011 0.53302952 0.1298262 ] [0.15993989 0.46697048 0.6298262 ] [0.34006011 0.96697048 0.1298262 ] [0.15993989 0.03302952 0.6298262 ] [0.65993989 0.46697048 0.8701738 ] [0.84006011 0.53302952 0.3701738 ] [0.29198985 0.25 0.57517544] [0.20801015 0.75 0.07517544] [0.70801015 0.75 0.42482456] [0.79198985 0.25 0.92482456] [0.81878369 0.25 0.49468746] [0.68121631 0.75 0.99468746] [0.18121631 0.75 0.50531254] [0.31878369 0.25 0.00531254] [0.02990476 0.87821634 0.11050734] [0.47009524 0.12178366 0.61050734] [0.97009524 0.37821634 0.88949266] [0.52990476 0.62178366 0.38949266] [0.97009524 0.12178366 0.88949266] [0.52990476 0.87821634 0.38949266] [0.02990476 0.62178366 0.11050734] [0.47009524 0.37821634 0.61050734] [0.82442096 0.11840523 0.71424981] [0.67557904 0.88159477 0.21424981] [0.17557904 0.61840523 0.28575019] [0.32442096 0.38159477 0.78575019] [0.17557904 0.88159477 0.28575019] [0.32442096 0.11840523 0.78575019] [0.82442096 0.38159477 0.71424981] [0.67557904 0.61840523 0.21424981] [0.07601011 0.25 0.25464597] [0.42398989 0.75 0.75464597] [0.92398989 0.75 0.74535403] [0.57601011 0.25 0.24535403]] cellpar = Cell([[6.520856661797656, -5.2318863353544e-35, 0.0], [-1.2330387778109844e-34, 5.068168593335268, 0.0], [0.0, 0.0, 5.07376389667239]]) forces = [[ 3.27599967e-09 5.99712010e-30 1.92050869e-09] [-3.27599967e-09 2.62843654e-44 1.92050869e-09] [-3.27599967e-09 2.62843654e-44 -1.92050869e-09] [ 3.27599967e-09 3.19846405e-29 -1.92050869e-09] [ 4.24362455e-10 1.27938562e-28 -7.57761918e-10] [-4.24362455e-10 6.39692810e-29 -7.57761918e-10] [-4.24362455e-10 -1.27938562e-28 7.57761918e-10] [ 4.24362455e-10 6.39692810e-29 7.57761918e-10] [ 3.18597032e-09 1.49118956e-09 5.74552833e-10] [-3.18597032e-09 -1.49118956e-09 5.74552833e-10] [-3.18597032e-09 1.49118956e-09 -5.74552833e-10] [ 3.18597032e-09 -1.49118956e-09 -5.74552833e-10] [-3.18597032e-09 -1.49118956e-09 -5.74552833e-10] [ 3.18597032e-09 1.49118956e-09 -5.74552833e-10] [ 3.18597032e-09 -1.49118956e-09 5.74552833e-10] [-3.18597032e-09 1.49118956e-09 5.74552833e-10] [-1.08985148e-09 3.48836427e-09 1.00664867e-09] [ 1.08985148e-09 -3.48836427e-09 1.00664867e-09] [ 1.08985148e-09 3.48836427e-09 -1.00664867e-09] [-1.08985148e-09 -3.48836427e-09 -1.00664867e-09] [ 1.08985148e-09 -3.48836427e-09 -1.00664867e-09] [-1.08985148e-09 3.48836427e-09 -1.00664867e-09] [-1.08985148e-09 -3.48836427e-09 1.00664867e-09] [ 1.08985148e-09 3.48836427e-09 1.00664867e-09] [-2.50766747e-09 2.01197969e-44 7.75433353e-10] [ 2.50766747e-09 -2.55877124e-28 7.75433353e-10] [ 2.50766747e-09 -2.01197969e-44 -7.75433353e-10] [-2.50766747e-09 1.91907843e-28 -7.75433353e-10] [ 1.86038530e-09 -1.49264505e-44 5.13601553e-10] [-1.86038530e-09 1.59923203e-29 5.13601553e-10] [-1.86038530e-09 7.99616013e-30 -5.13601553e-10] [ 1.86038530e-09 -1.49264505e-44 -5.13601553e-10] [ 1.39195312e-09 -4.71183214e-10 3.17275657e-09] [-1.39195312e-09 4.71183214e-10 3.17275657e-09] [-1.39195312e-09 -4.71183214e-10 -3.17275657e-09] [ 1.39195312e-09 4.71183214e-10 -3.17275657e-09] [-1.39195312e-09 4.71183214e-10 -3.17275657e-09] [ 1.39195312e-09 -4.71183214e-10 -3.17275657e-09] [ 1.39195312e-09 4.71183214e-10 3.17275657e-09] [-1.39195312e-09 -4.71183214e-10 3.17275657e-09] [ 1.08365824e-09 2.34850581e-09 3.22488008e-10] [-1.08365824e-09 -2.34850581e-09 3.22488008e-10] [-1.08365824e-09 2.34850581e-09 -3.22488008e-10] [ 1.08365824e-09 -2.34850581e-09 -3.22488008e-10] [-1.08365824e-09 -2.34850581e-09 -3.22488008e-10] [ 1.08365824e-09 2.34850581e-09 -3.22488008e-10] [ 1.08365824e-09 -2.34850581e-09 3.22488008e-10] [-1.08365824e-09 2.34850581e-09 3.22488008e-10] [-6.33809468e-09 5.08525071e-44 4.15345136e-09] [ 6.33809468e-09 -3.19846405e-29 4.15345136e-09] [ 6.33809468e-09 -5.08525071e-44 -4.15345136e-09] [-6.33809468e-09 5.08525071e-44 -4.15345136e-09]] stress = [-2.57442404e-10 -1.98639861e-10 -1.11390898e-11 0.00000000e+00 0.00000000e+00 1.90956618e-31] energy per atom = -37.15405381779794 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0