element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 14:26:45 -652.763806 55.4740 BFGS: 1 14:26:45 -648.709311 53.9247 BFGS: 2 14:26:45 -644.704926 52.4244 BFGS: 3 14:26:45 -640.749630 50.9714 BFGS: 4 14:26:45 -636.842561 49.5640 BFGS: 5 14:26:45 -632.983201 48.2002 BFGS: 6 14:26:45 -629.170044 46.8789 BFGS: 7 14:26:45 -625.402836 45.5979 BFGS: 8 14:26:45 -621.680100 44.3566 BFGS: 9 14:26:45 -618.001690 43.1529 BFGS: 10 14:26:45 -614.366239 41.9860 BFGS: 11 14:26:45 -610.773399 40.8542 BFGS: 12 14:26:45 -607.222388 39.7563 BFGS: 13 14:26:45 -603.712282 38.6913 BFGS: 14 14:26:45 -600.242633 37.6578 BFGS: 15 14:26:45 -596.812574 36.6548 BFGS: 16 14:26:45 -593.421621 35.6813 BFGS: 17 14:26:45 -590.068690 31.6686 BFGS: 18 14:26:45 -586.753683 30.7839 BFGS: 19 14:26:45 -583.475743 32.9276 BFGS: 20 14:26:45 -580.234199 29.0925 BFGS: 21 14:26:45 -577.028560 28.2842 BFGS: 22 14:26:45 -573.858624 30.4045 BFGS: 23 14:26:45 -570.722492 26.7378 BFGS: 24 14:26:45 -567.621184 28.8399 BFGS: 25 14:26:45 -564.552571 25.2803 BFGS: 26 14:26:45 -561.517238 24.5831 BFGS: 27 14:26:45 -558.514551 23.9059 BFGS: 28 14:26:45 -555.543689 23.2482 BFGS: 29 14:26:45 -552.604245 22.6092 BFGS: 30 14:26:45 -549.695917 21.9884 BFGS: 31 14:26:45 -546.817900 21.3851 BFGS: 32 14:26:45 -543.969965 23.3953 BFGS: 33 14:26:45 -541.151310 22.7959 BFGS: 34 14:26:45 -538.361943 19.6752 BFGS: 35 14:26:45 -535.601034 21.6451 BFGS: 36 14:26:45 -532.868328 18.6133 BFGS: 37 14:26:45 -530.163424 18.1042 BFGS: 38 14:26:45 -527.486021 17.6090 BFGS: 39 14:26:45 -524.835317 17.1275 BFGS: 40 14:26:45 -522.211066 16.6592 BFGS: 41 14:26:45 -519.613042 16.2037 BFGS: 42 14:26:45 -517.040654 15.7605 BFGS: 43 14:26:45 -514.493593 15.3292 BFGS: 44 14:26:45 -511.971637 14.9096 BFGS: 45 14:26:45 -509.474399 14.5010 BFGS: 46 14:26:45 -507.001151 14.1035 BFGS: 47 14:26:45 -504.551893 13.7167 BFGS: 48 14:26:45 -502.126553 13.3397 BFGS: 49 14:26:45 -499.724023 12.9731 BFGS: 50 14:26:45 -497.344253 12.6161 BFGS: 51 14:26:45 -494.987123 12.2685 BFGS: 52 14:26:45 -492.652197 11.9300 BFGS: 53 14:26:45 -490.339294 11.6003 BFGS: 54 14:26:45 -488.047886 11.2792 BFGS: 55 14:26:45 -485.777891 10.9664 BFGS: 56 14:26:45 -483.528887 10.6616 BFGS: 57 14:26:45 -481.300626 10.3647 BFGS: 58 14:26:45 -479.092799 10.0754 BFGS: 59 14:26:45 -476.905211 9.7935 BFGS: 60 14:26:45 -474.737383 9.5188 BFGS: 61 14:26:45 -472.589220 9.2511 BFGS: 62 14:26:45 -470.460436 8.9901 BFGS: 63 14:26:45 -468.350773 8.7358 BFGS: 64 14:26:45 -466.259898 8.4878 BFGS: 65 14:26:45 -464.187607 8.2461 BFGS: 66 14:26:45 -462.133699 8.0104 BFGS: 67 14:26:45 -460.097836 7.7805 BFGS: 68 14:26:45 -458.079865 7.5564 BFGS: 69 14:26:45 -456.079507 7.3379 BFGS: 70 14:26:45 -454.096484 7.1248 BFGS: 71 14:26:45 -452.130765 6.9169 BFGS: 72 14:26:45 -450.181878 6.7141 BFGS: 73 14:26:45 -448.249782 6.5163 BFGS: 74 14:26:45 -446.334182 6.3233 BFGS: 75 14:26:45 -444.434883 6.1351 BFGS: 76 14:26:45 -442.551701 5.9514 BFGS: 77 14:26:45 -440.684340 5.7722 BFGS: 78 14:26:45 -438.832772 5.5973 BFGS: 79 14:26:45 -436.996908 5.4264 BFGS: 80 14:26:45 -435.176018 5.2599 BFGS: 81 14:26:45 -433.370284 5.0974 BFGS: 82 14:26:45 -431.579519 4.9387 BFGS: 83 14:26:45 -429.803446 4.7839 BFGS: 84 14:26:45 -428.041921 4.6327 BFGS: 85 14:26:45 -426.295311 4.4848 BFGS: 86 14:26:45 -424.562350 4.3407 BFGS: 87 14:26:45 -422.843448 4.2001 BFGS: 88 14:26:45 -421.138392 4.0628 BFGS: 89 14:26:46 -419.447024 3.9287 BFGS: 90 14:26:46 -417.769200 3.7978 BFGS: 91 14:26:46 -416.104953 3.6697 BFGS: 92 14:26:46 -414.453692 3.5449 BFGS: 93 14:26:46 -412.815522 3.4229 BFGS: 94 14:26:46 -411.190247 3.3038 BFGS: 95 14:26:46 -409.577682 3.1875 BFGS: 96 14:26:46 -407.977708 3.0739 BFGS: 97 14:26:46 -406.390202 2.9629 BFGS: 98 14:26:46 -404.815026 2.8545 BFGS: 99 14:26:46 -403.252046 2.7486 BFGS: 100 14:26:46 -401.701040 2.6451 BFGS: 101 14:26:46 -400.161924 2.5440 BFGS: 102 14:26:46 -398.634569 2.4452 BFGS: 103 14:26:46 -397.118395 2.0818 BFGS: 104 14:26:46 -395.614091 1.9900 BFGS: 105 14:26:46 -394.121189 1.9004 BFGS: 106 14:26:46 -392.639553 1.8129 BFGS: 107 14:26:46 -391.168939 1.7274 BFGS: 108 14:26:46 -389.709334 1.6438 BFGS: 109 14:26:46 -388.260588 1.5622 BFGS: 110 14:26:46 -386.822553 1.4825 BFGS: 111 14:26:46 -385.395182 1.4047 BFGS: 112 14:26:46 -383.978228 1.3286 BFGS: 113 14:26:46 -382.571726 1.2543 BFGS: 114 14:26:46 -381.175447 1.1817 BFGS: 115 14:26:46 -379.789345 1.1107 BFGS: 116 14:26:46 -378.413273 1.0414 BFGS: 117 14:26:46 -377.047151 0.9737 BFGS: 118 14:26:46 -375.690844 0.9076 BFGS: 119 14:26:46 -374.344288 0.8429 BFGS: 120 14:26:46 -373.007656 0.7796 BFGS: 121 14:26:46 -371.680202 0.7179 BFGS: 122 14:26:46 -370.362134 0.6576 BFGS: 123 14:26:46 -369.053389 0.5987 BFGS: 124 14:26:46 -367.753912 0.5411 BFGS: 125 14:26:46 -366.463475 0.4849 BFGS: 126 14:26:46 -365.182096 0.4299 BFGS: 127 14:26:46 -363.909676 0.3762 BFGS: 128 14:26:46 -362.646065 0.3237 BFGS: 129 14:26:46 -361.391195 0.2724 BFGS: 130 14:26:46 -360.144992 0.2223 BFGS: 131 14:26:46 -358.907358 0.1733 BFGS: 132 14:26:46 -357.678192 0.1254 BFGS: 133 14:26:46 -356.457429 0.0787 BFGS: 134 14:26:46 -355.245394 0.2765 BFGS: 135 14:26:46 -356.188169 0.0684 BFGS: 136 14:26:46 -356.000607 0.0613 BFGS: 137 14:26:46 -354.791698 0.2924 BFGS: 138 14:26:46 -355.790758 0.2571 BFGS: 139 14:26:46 -357.006509 0.0996 BFGS: 140 14:26:46 -356.666127 0.0866 BFGS: 141 14:26:46 -355.452676 0.2691 BFGS: 142 14:26:46 -356.369872 0.0753 BFGS: 143 14:26:46 -356.168803 0.0677 BFGS: 144 14:26:46 -354.958733 0.2866 BFGS: 145 14:26:46 -355.936814 0.0589 BFGS: 146 14:26:46 -355.769953 0.2579 BFGS: 147 14:26:46 -355.905684 0.0578 BFGS: 148 14:26:46 -355.881196 0.2539 BFGS: 149 14:26:46 -355.901065 0.0576 BFGS: 150 14:26:46 -355.897312 0.0574 BFGS: 151 14:26:46 -354.689086 0.2960 BFGS: 152 14:26:46 -355.700747 0.2603 BFGS: 153 14:26:46 -356.915901 0.0961 BFGS: 154 14:26:46 -356.587283 0.0836 BFGS: 155 14:26:46 -355.374363 0.2719 BFGS: 156 14:26:46 -356.301230 0.0727 BFGS: 157 14:26:46 -356.105163 0.0653 BFGS: 158 14:26:46 -354.895526 0.2888 BFGS: 159 14:26:46 -355.881822 0.2539 BFGS: 160 14:26:46 -357.098238 0.1031 BFGS: 161 14:26:46 -356.745927 0.0896 BFGS: 162 14:26:46 -355.531942 0.2663 BFGS: 163 14:26:46 -356.439340 0.0780 BFGS: 164 14:26:46 -356.233349 0.0702 BFGS: 165 14:26:46 -355.022849 0.2843 BFGS: 166 14:26:46 -355.993037 0.0611 BFGS: 167 14:26:46 -355.821508 0.2561 BFGS: 168 14:26:46 -355.959904 0.0598 BFGS: 169 14:26:46 -355.933604 0.0588 BFGS: 170 14:26:46 -354.725139 0.2948 BFGS: 171 14:26:46 -355.732371 0.2592 BFGS: 172 14:26:46 -356.947734 0.0974 BFGS: 173 14:26:46 -356.614983 0.0846 BFGS: 174 14:26:46 -355.401879 0.2709 BFGS: 175 14:26:46 -356.325352 0.0736 BFGS: 176 14:26:46 -356.127510 0.0661 BFGS: 177 14:26:46 -354.917719 0.2880 BFGS: 178 14:26:46 -355.900851 0.0576 BFGS: 179 14:26:46 -355.737025 0.2591 BFGS: 180 14:26:46 -355.871410 0.2543 BFGS: 181 14:26:46 -357.087746 0.1027 BFGS: 182 14:26:46 -356.736800 0.0893 BFGS: 183 14:26:46 -355.522878 0.2667 BFGS: 184 14:26:46 -356.431394 0.0777 BFGS: 185 14:26:46 -356.225960 0.0699 BFGS: 186 14:26:46 -355.015508 0.2846 BFGS: 187 14:26:46 -355.986599 0.0608 BFGS: 188 14:26:46 -355.815600 0.2563 BFGS: 189 14:26:46 -355.953699 0.0596 BFGS: 190 14:26:46 -355.927556 0.0586 BFGS: 191 14:26:46 -354.719131 0.2950 BFGS: 192 14:26:46 -355.727102 0.2594 BFGS: 193 14:26:46 -356.942429 0.0972 BFGS: 194 14:26:46 -356.610368 0.0845 BFGS: 195 14:26:46 -355.397294 0.2711 BFGS: 196 14:26:46 -356.321333 0.0735 BFGS: 197 14:26:46 -356.123785 0.0660 BFGS: 198 14:26:46 -354.914019 0.2881 BFGS: 199 14:26:46 -355.897607 0.0575 BFGS: 200 14:26:46 -355.734057 0.2592 BFGS: 201 14:26:46 -355.868280 0.2544 BFGS: 202 14:26:46 -357.084590 0.1026 BFGS: 203 14:26:46 -356.734054 0.0892 BFGS: 204 14:26:47 -355.520152 0.2668 BFGS: 205 14:26:47 -356.429004 0.0776 BFGS: 206 14:26:47 -356.223737 0.0698 BFGS: 207 14:26:47 -355.013302 0.2847 BFGS: 208 14:26:47 -355.984665 0.0607 BFGS: 209 14:26:47 -355.813824 0.2563 BFGS: 210 14:26:47 -355.951833 0.0595 BFGS: 211 14:26:47 -355.925737 0.0585 BFGS: 212 14:26:47 -354.717325 0.2950 BFGS: 213 14:26:47 -355.725518 0.2595 BFGS: 214 14:26:47 -356.940835 0.0971 BFGS: 215 14:26:47 -356.608980 0.0844 BFGS: 216 14:26:47 -355.395915 0.2712 BFGS: 217 14:26:47 -356.320124 0.0734 BFGS: 218 14:26:47 -356.122666 0.0660 BFGS: 219 14:26:47 -354.912906 0.2882 BFGS: 220 14:26:47 -355.896632 0.0574 BFGS: 221 14:26:47 -355.733165 0.2592 BFGS: 222 14:26:47 -355.867339 0.2544 BFGS: 223 14:26:47 -357.083641 0.1026 BFGS: 224 14:26:47 -356.733230 0.0892 BFGS: 225 14:26:47 -355.519333 0.2668 BFGS: 226 14:26:47 -356.428286 0.0775 BFGS: 227 14:26:47 -356.223069 0.0698 BFGS: 228 14:26:47 -355.012639 0.2847 BFGS: 229 14:26:47 -355.984083 0.0607 BFGS: 230 14:26:47 -355.813291 0.2563 BFGS: 231 14:26:47 -355.952088 0.2810 BFGS: 232 14:26:47 -355.879306 0.2540 BFGS: 233 14:26:47 -355.913238 0.0580 BFGS: 234 14:26:47 -355.906845 0.0578 BFGS: 235 14:26:47 -354.698556 0.2957 BFGS: 236 14:26:47 -355.709054 0.2601 BFGS: 237 14:26:47 -356.924263 0.0965 BFGS: 238 14:26:47 -356.594561 0.0839 BFGS: 239 14:26:47 -355.381591 0.2717 BFGS: 240 14:26:47 -356.307567 0.0730 BFGS: 241 14:26:47 -356.111032 0.0655 BFGS: 242 14:26:47 -354.901354 0.2886 BFGS: 243 14:26:47 -355.886934 0.2537 BFGS: 244 14:26:47 -357.103383 0.1033 BFGS: 245 14:26:47 -356.750406 0.0898 BFGS: 246 14:26:47 -355.536391 0.2662 BFGS: 247 14:26:47 -356.443239 0.0781 BFGS: 248 14:26:47 -356.236978 0.0703 BFGS: 249 14:26:47 -355.026451 0.2842 BFGS: 250 14:26:47 -355.996197 0.0612 BFGS: 251 14:26:47 -355.824408 0.2560 BFGS: 252 14:26:47 -355.962951 0.0599 BFGS: 253 14:26:47 -355.936572 0.0589 BFGS: 254 14:26:47 -354.728087 0.2947 BFGS: 255 14:26:47 -355.734958 0.2591 BFGS: 256 14:26:47 -356.950338 0.0975 BFGS: 257 14:26:47 -356.617249 0.0847 BFGS: 258 14:26:47 -355.404130 0.2709 BFGS: 259 14:26:47 -356.327326 0.0737 BFGS: 260 14:26:47 -356.129339 0.0662 BFGS: 261 14:26:47 -354.919535 0.2880 BFGS: 262 14:26:47 -355.903261 0.2790 BFGS: 263 14:26:47 -355.418270 0.2704 BFGS: 264 14:26:47 -355.656586 0.2619 BFGS: 265 14:26:47 -356.871445 0.0944 BFGS: 266 14:26:47 -356.548581 0.0821 BFGS: 267 14:26:47 -355.335936 0.2733 BFGS: 268 14:26:47 -356.267538 0.0714 BFGS: 269 14:26:47 -356.073976 0.0641 BFGS: 270 14:26:47 -354.864550 0.2899 BFGS: 271 14:26:47 -355.854667 0.2549 BFGS: 272 14:26:47 -357.070871 0.1021 BFGS: 273 14:26:47 -356.722120 0.0887 BFGS: 274 14:26:47 -355.508299 0.2672 BFGS: 275 14:26:47 -356.418616 0.0772 BFGS: 276 14:26:47 -356.214078 0.0694 BFGS: 277 14:26:47 -355.003709 0.2850 BFGS: 278 14:26:47 -355.976251 0.0604 BFGS: 279 14:26:47 -355.806106 0.2566 BFGS: 280 14:26:47 -355.943721 0.0592 BFGS: 281 14:26:47 -355.917832 0.0582 BFGS: 282 14:26:47 -354.709471 0.2953 BFGS: 283 14:26:47 -355.718629 0.2597 BFGS: 284 14:26:47 -356.933901 0.0968 BFGS: 285 14:26:47 -356.602947 0.0842 BFGS: 286 14:26:47 -355.389922 0.2714 BFGS: 287 14:26:47 -356.314871 0.0732 BFGS: 288 14:26:47 -356.117797 0.0658 BFGS: 289 14:26:47 -354.908073 0.2884 BFGS: 290 14:26:47 -355.892393 0.0573 BFGS: 291 14:26:47 -355.729287 0.2593 BFGS: 292 14:26:47 -355.863245 0.2546 BFGS: 293 14:26:47 -357.079517 0.1024 BFGS: 294 14:26:47 -356.729642 0.0890 BFGS: 295 14:26:47 -355.515770 0.2669 BFGS: 296 14:26:47 -356.425163 0.0774 BFGS: 297 14:26:47 -356.220166 0.0697 BFGS: 298 14:26:47 -355.009753 0.2848 BFGS: 299 14:26:47 -355.981553 0.0606 BFGS: 300 14:26:47 -355.810969 0.2564 BFGS: 301 14:26:47 -355.948832 0.0594 BFGS: 302 14:26:47 -355.922815 0.0584 BFGS: 303 14:26:47 -354.714421 0.2952 BFGS: 304 14:26:47 -355.722970 0.2596 BFGS: 305 14:26:47 -356.938271 0.0970 BFGS: 306 14:26:47 -356.606749 0.0843 BFGS: 307 14:26:47 -355.393698 0.2712 BFGS: 308 14:26:47 -356.318181 0.0734 BFGS: 309 14:26:47 -356.120865 0.0659 BFGS: 310 14:26:47 -354.911118 0.2883 BFGS: 311 14:26:47 -355.895064 0.0574 BFGS: 312 14:26:47 -355.731730 0.2592 BFGS: 313 14:26:47 -355.865824 0.2545 BFGS: 314 14:26:47 -357.082115 0.1025 BFGS: 315 14:26:47 -356.731901 0.0891 BFGS: 316 14:26:47 -355.518016 0.2668 BFGS: 317 14:26:47 -356.427131 0.0775 BFGS: 318 14:26:47 -356.221996 0.0697 BFGS: 319 14:26:48 -355.011571 0.2847 BFGS: 320 14:26:48 -355.983146 0.0607 BFGS: 321 14:26:48 -355.812432 0.2564 BFGS: 322 14:26:48 -355.950370 0.0595 BFGS: 323 14:26:48 -355.924312 0.0585 BFGS: 324 14:26:48 -354.715908 0.2951 BFGS: 325 14:26:48 -355.724274 0.2595 BFGS: 326 14:26:48 -356.939583 0.0970 BFGS: 327 14:26:48 -356.607892 0.0844 BFGS: 328 14:26:48 -355.394834 0.2712 BFGS: 329 14:26:48 -356.319178 0.0734 BFGS: 330 14:26:48 -356.121787 0.0659 BFGS: 331 14:26:48 -354.912035 0.2882 BFGS: 332 14:26:48 -355.895868 0.0574 BFGS: 333 14:26:48 -355.732465 0.2592 BFGS: 334 14:26:48 -355.866600 0.2544 BFGS: 335 14:26:48 -357.082897 0.1025 BFGS: 336 14:26:48 -356.732581 0.0891 BFGS: 337 14:26:48 -355.518690 0.2668 BFGS: 338 14:26:48 -356.427723 0.0775 BFGS: 339 14:26:48 -356.222546 0.0697 BFGS: 340 14:26:48 -355.011677 0.0242 BFGS: 341 14:26:48 -354.370614 0.3072 BFGS: 342 14:26:48 -354.965124 0.2864 BFGS: 343 14:26:48 -356.175234 0.0680 BFGS: 344 14:26:48 -355.942416 0.0592 BFGS: 345 14:26:48 -354.733893 0.2945 BFGS: 346 14:26:48 -355.740049 0.2590 BFGS: 347 14:26:48 -356.955464 0.0976 BFGS: 348 14:26:48 -356.621709 0.0849 BFGS: 349 14:26:48 -355.408561 0.2707 BFGS: 350 14:26:48 -356.331211 0.0739 BFGS: 351 14:26:48 -356.132939 0.0663 BFGS: 352 14:26:48 -354.923110 0.2878 BFGS: 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14:28:07 -356.328283 0.0738 BFGS: 9631 14:28:07 -356.130227 0.0662 BFGS: 9632 14:28:07 -354.920415 0.2879 BFGS: 9633 14:28:07 -355.903216 0.0577 BFGS: 9634 14:28:07 -355.738755 0.0515 BFGS: 9635 14:28:07 -354.531626 0.3016 BFGS: 9636 14:28:07 -355.562619 0.2653 BFGS: 9637 14:28:07 -356.776818 0.0908 BFGS: 9638 14:28:07 -356.466229 0.0790 BFGS: 9639 14:28:07 -355.254132 0.2762 BFGS: 9640 14:28:07 -356.195831 0.0687 BFGS: 9641 14:28:07 -356.007682 0.0616 BFGS: 9642 14:28:07 -354.798723 0.2922 BFGS: 9643 14:28:07 -355.796923 0.2569 BFGS: 9644 14:28:07 -357.012714 0.0998 BFGS: 9645 14:28:07 -356.671527 0.0868 BFGS: 9646 14:28:07 -355.458040 0.2690 BFGS: 9647 14:28:07 -356.374573 0.0755 BFGS: 9648 14:28:07 -356.173165 0.0679 BFGS: 9649 14:28:07 -354.963068 0.2864 BFGS: 9650 14:28:07 -355.940613 0.0591 BFGS: 9651 14:28:07 -355.773435 0.2578 BFGS: 9652 14:28:07 -355.909350 0.0579 BFGS: 9653 14:28:07 -355.884768 0.2538 BFGS: 9654 14:28:07 -355.904703 0.0577 BFGS: 9655 14:28:07 -355.900929 0.0576 BFGS: 9656 14:28:07 -354.692679 0.2959 BFGS: 9657 14:28:07 -355.703898 0.2602 BFGS: 9658 14:28:07 -356.919074 0.0963 BFGS: 9659 14:28:07 -356.590045 0.0837 BFGS: 9660 14:28:07 -355.377105 0.2718 BFGS: 9661 14:28:07 -356.303635 0.0728 BFGS: 9662 14:28:07 -356.107389 0.0654 BFGS: 9663 14:28:07 -354.897737 0.2887 BFGS: 9664 14:28:07 -355.883761 0.2538 BFGS: 9665 14:28:07 -357.100190 0.1032 BFGS: 9666 14:28:07 -356.747626 0.0897 BFGS: 9667 14:28:07 -355.533629 0.2663 BFGS: 9668 14:28:07 -356.440818 0.0780 BFGS: 9669 14:28:07 -356.234725 0.0702 BFGS: 9670 14:28:07 -355.024214 0.2843 BFGS: 9671 14:28:07 -355.994234 0.0611 BFGS: 9672 14:28:07 -355.822607 0.2560 BFGS: 9673 14:28:07 -355.961059 0.0599 BFGS: 9674 14:28:07 -355.934728 0.0589 BFGS: 9675 14:28:07 -354.726255 0.2947 BFGS: 9676 14:28:07 -355.733352 0.2592 BFGS: 9677 14:28:07 -356.948721 0.0974 BFGS: 9678 14:28:07 -356.615842 0.0847 BFGS: 9679 14:28:07 -355.402732 0.2709 BFGS: 9680 14:28:07 -356.326101 0.0737 BFGS: 9681 14:28:07 -356.128204 0.0662 BFGS: 9682 14:28:07 -354.918407 0.2880 BFGS: 9683 14:28:07 -355.901454 0.0576 BFGS: 9684 14:28:07 -355.737577 0.2590 BFGS: 9685 14:28:07 -355.871993 0.2543 BFGS: 9686 14:28:07 -357.088333 0.1027 BFGS: 9687 14:28:07 -356.737310 0.0893 BFGS: 9688 14:28:07 -355.523385 0.2666 BFGS: 9689 14:28:07 -356.431838 0.0777 BFGS: 9690 14:28:07 -356.226373 0.0699 BFGS: 9691 14:28:07 -355.015919 0.2846 BFGS: 9692 14:28:07 -355.986960 0.0608 BFGS: 9693 14:28:07 -355.815931 0.2563 BFGS: 9694 14:28:07 -355.954045 0.0596 BFGS: 9695 14:28:07 -355.927894 0.0586 BFGS: 9696 14:28:07 -354.719467 0.2950 BFGS: 9697 14:28:07 -355.727396 0.2594 BFGS: 9698 14:28:07 -356.942726 0.0972 BFGS: 9699 14:28:07 -356.610626 0.0845 BFGS: 9700 14:28:07 -355.397551 0.2711 BFGS: 9701 14:28:07 -356.321559 0.0735 BFGS: 9702 14:28:07 -356.123995 0.0660 BFGS: 9703 14:28:07 -354.914226 0.2881 BFGS: 9704 14:28:07 -355.897789 0.0575 BFGS: 9705 14:28:07 -355.734223 0.2592 BFGS: 9706 14:28:07 -355.868455 0.2544 BFGS: 9707 14:28:07 -357.084767 0.1026 BFGS: 9708 14:28:07 -356.734209 0.0892 BFGS: 9709 14:28:07 -355.520305 0.2668 BFGS: 9710 14:28:07 -356.429138 0.0776 BFGS: 9711 14:28:07 -356.223862 0.0698 BFGS: 9712 14:28:07 -355.013425 0.2847 BFGS: 9713 14:28:07 -355.984773 0.0608 BFGS: 9714 14:28:07 -355.813924 0.2563 BFGS: 9715 14:28:07 -355.951937 0.0595 BFGS: 9716 14:28:07 -355.925840 0.0585 BFGS: 9717 14:28:07 -354.717426 0.2950 BFGS: 9718 14:28:07 -355.725606 0.2595 BFGS: 9719 14:28:07 -356.941734 0.3217 BFGS: 9720 14:28:07 -356.266937 0.0714 BFGS: 9721 14:28:08 -356.075067 0.0642 BFGS: 9722 14:28:08 -354.865633 0.2899 BFGS: 9723 14:28:08 -355.855616 0.2548 BFGS: 9724 14:28:08 -357.071829 0.1021 BFGS: 9725 14:28:08 -356.722953 0.0888 BFGS: 9726 14:28:08 -355.509126 0.2671 BFGS: 9727 14:28:08 -356.419340 0.0772 BFGS: 9728 14:28:08 -356.214753 0.0694 BFGS: 9729 14:28:08 -355.004378 0.2850 BFGS: 9730 14:28:08 -355.977655 0.2821 BFGS: 9731 14:28:08 -355.492662 0.2677 BFGS: 9732 14:28:08 -355.728481 0.2594 BFGS: 9733 14:28:08 -356.943818 0.0972 BFGS: 9734 14:28:08 -356.611576 0.0845 BFGS: 9735 14:28:08 -355.398494 0.2711 BFGS: 9736 14:28:08 -356.322385 0.0735 BFGS: 9737 14:28:08 -356.124760 0.0660 BFGS: 9738 14:28:08 -354.914987 0.2881 BFGS: 9739 14:28:08 -355.898456 0.0575 BFGS: 9740 14:28:08 -355.734833 0.2591 BFGS: 9741 14:28:08 -355.869098 0.2544 BFGS: 9742 14:28:08 -357.085416 0.1026 BFGS: 9743 14:28:08 -356.734772 0.0892 BFGS: 9744 14:28:08 -355.520866 0.2667 BFGS: 9745 14:28:08 -356.429630 0.0776 BFGS: 9746 14:28:08 -356.224319 0.0698 BFGS: 9747 14:28:08 -355.013880 0.2846 BFGS: 9748 14:28:08 -355.985170 0.0608 BFGS: 9749 14:28:08 -355.814289 0.2563 BFGS: 9750 14:28:08 -355.952320 0.0595 BFGS: 9751 14:28:08 -355.926214 0.0585 BFGS: 9752 14:28:08 -354.717798 0.2950 BFGS: 9753 14:28:08 -355.725932 0.2595 BFGS: 9754 14:28:08 -356.941252 0.0971 BFGS: 9755 14:28:08 -356.609343 0.0844 BFGS: 9756 14:28:08 -355.396277 0.2711 BFGS: 9757 14:28:08 -356.320441 0.0735 BFGS: 9758 14:28:08 -356.122960 0.0660 BFGS: 9759 14:28:08 -354.912755 0.0206 BFGS: 9760 14:28:08 -354.368335 0.3073 BFGS: 9761 14:28:08 -354.878996 0.2894 BFGS: 9762 14:28:08 -356.088522 0.0647 BFGS: 9763 14:28:08 -355.867331 0.2544 BFGS: 9764 14:28:08 -356.043579 0.0630 BFGS: 9765 14:28:08 -356.008503 0.0616 BFGS: 9766 14:28:08 -354.799539 0.2922 BFGS: 9767 14:28:08 -355.797638 0.2569 BFGS: 9768 14:28:08 -357.013435 0.0999 BFGS: 9769 14:28:08 -356.672155 0.0868 BFGS: 9770 14:28:08 -355.458662 0.2689 BFGS: 9771 14:28:08 -356.375119 0.0755 BFGS: 9772 14:28:08 -356.173673 0.0679 BFGS: 9773 14:28:08 -354.963571 0.2864 BFGS: 9774 14:28:08 -355.941873 0.2806 BFGS: 9775 14:28:08 -355.456866 0.2690 BFGS: 9776 14:28:08 -355.693894 0.2606 BFGS: 9777 14:28:08 -356.909002 0.0959 BFGS: 9778 14:28:08 -356.581278 0.0834 BFGS: 9779 14:28:08 -355.368398 0.2721 BFGS: 9780 14:28:08 -356.296001 0.0725 BFGS: 9781 14:28:08 -356.100322 0.0651 BFGS: 9782 14:28:08 -354.890717 0.2890 BFGS: 9783 14:28:08 -355.877606 0.2541 BFGS: 9784 14:28:08 -357.093990 0.1029 BFGS: 9785 14:28:08 -356.743044 0.3135 BFGS: 9786 14:28:08 -356.219789 0.0696 BFGS: 9787 14:28:08 -356.070883 0.0640 BFGS: 9788 14:28:08 -354.861479 0.2900 BFGS: 9789 14:28:08 -355.851975 0.2550 BFGS: 9790 14:28:08 -357.068159 0.1020 BFGS: 9791 14:28:08 -356.719761 0.0886 BFGS: 9792 14:28:08 -355.505956 0.2673 BFGS: 9793 14:28:08 -356.416562 0.0771 BFGS: 9794 14:28:08 -356.212170 0.0694 BFGS: 9795 14:28:08 -355.001813 0.2851 BFGS: 9796 14:28:08 -355.974588 0.0604 BFGS: 9797 14:28:08 -355.804581 0.2567 BFGS: 9798 14:28:08 -355.942118 0.0591 BFGS: 9799 14:28:08 -355.916271 0.0582 BFGS: 9800 14:28:08 -354.707920 0.2954 BFGS: 9801 14:28:08 -355.717267 0.2598 BFGS: 9802 14:28:08 -356.932531 0.0968 BFGS: 9803 14:28:08 -356.601755 0.0841 BFGS: 9804 14:28:08 -355.388738 0.2714 BFGS: 9805 14:28:08 -356.313832 0.0732 BFGS: 9806 14:28:08 -356.116836 0.0657 BFGS: 9807 14:28:08 -354.907117 0.2884 BFGS: 9808 14:28:08 -355.891556 0.0572 BFGS: 9809 14:28:08 -355.728520 0.2594 BFGS: 9810 14:28:08 -355.862437 0.2546 BFGS: 9811 14:28:08 -357.078704 0.1024 BFGS: 9812 14:28:08 -356.728933 0.0890 BFGS: 9813 14:28:08 -355.515067 0.2669 BFGS: 9814 14:28:08 -356.424546 0.0774 BFGS: 9815 14:28:08 -356.219592 0.0696 BFGS: 9816 14:28:08 -355.009185 0.2848 BFGS: 9817 14:28:08 -355.981054 0.0606 BFGS: 9818 14:28:08 -355.810511 0.2564 BFGS: 9819 14:28:08 -355.948350 0.0594 BFGS: 9820 14:28:08 -355.922345 0.0584 BFGS: 9821 14:28:08 -354.713955 0.2952 BFGS: 9822 14:28:08 -355.722561 0.2596 BFGS: 9823 14:28:08 -356.937858 0.0970 BFGS: 9824 14:28:08 -356.606391 0.0843 BFGS: 9825 14:28:08 -355.393343 0.2712 BFGS: 9826 14:28:08 -356.317869 0.0734 BFGS: 9827 14:28:08 -356.121393 0.2879 BFGS: 9828 14:28:08 -355.856606 0.2548 BFGS: 9829 14:28:08 -355.980237 0.0606 BFGS: 9830 14:28:08 -355.956396 0.0597 BFGS: 9831 14:28:08 -354.747779 0.2940 BFGS: 9832 14:28:08 -355.752232 0.2585 BFGS: 9833 14:28:08 -356.967726 0.0981 BFGS: 9834 14:28:08 -356.632379 0.0853 BFGS: 9835 14:28:08 -355.419159 0.2703 BFGS: 9836 14:28:08 -356.340499 0.0742 BFGS: 9837 14:28:08 -356.142370 0.2888 BFGS: 9838 14:28:08 -355.874576 0.2542 BFGS: 9839 14:28:08 -355.999259 0.0613 BFGS: 9840 14:28:09 -355.974936 0.0604 BFGS: 9841 14:28:09 -354.766198 0.2933 BFGS: 9842 14:28:09 -355.768388 0.2579 BFGS: 9843 14:28:09 -356.983990 0.0987 BFGS: 9844 14:28:09 -356.646532 0.0859 BFGS: 9845 14:28:09 -355.433215 0.2698 BFGS: 9846 14:28:09 -356.352818 0.0747 BFGS: 9847 14:28:09 -356.152979 0.0671 BFGS: 9848 14:28:09 -354.943014 0.2871 BFGS: 9849 14:28:09 -355.923030 0.0584 BFGS: 9850 14:28:09 -355.757328 0.2583 BFGS: 9851 14:28:09 -355.892385 0.0573 BFGS: 9852 14:28:09 -355.868234 0.2544 BFGS: 9853 14:28:09 -355.887868 0.0571 BFGS: 9854 14:28:09 -355.884622 0.2538 BFGS: 9855 14:28:09 -355.887193 0.0571 BFGS: 9856 14:28:09 -355.887073 0.2537 BFGS: 9857 14:28:09 -355.887091 0.0571 BFGS: 9858 14:28:09 -355.887010 0.0571 BFGS: 9859 14:28:09 -354.678851 0.2964 BFGS: 9860 14:28:09 -355.691771 0.2607 BFGS: 9861 14:28:09 -356.906865 0.0958 BFGS: 9862 14:28:09 -356.579417 0.0833 BFGS: 9863 14:28:09 -355.366553 0.2722 BFGS: 9864 14:28:09 -356.294382 0.0725 BFGS: 9865 14:28:09 -356.098822 0.0651 BFGS: 9866 14:28:09 -354.889228 0.2890 BFGS: 9867 14:28:09 -355.876302 0.2541 BFGS: 9868 14:28:09 -357.092675 0.1029 BFGS: 9869 14:28:09 -356.741087 0.0895 BFGS: 9870 14:28:09 -355.527137 0.2665 BFGS: 9871 14:28:09 -356.435126 0.0778 BFGS: 9872 14:28:09 -356.229431 0.0700 BFGS: 9873 14:28:09 -355.018956 0.2845 BFGS: 9874 14:28:09 -355.989623 0.0609 BFGS: 9875 14:28:09 -355.818375 0.2562 BFGS: 9876 14:28:09 -355.956614 0.0597 BFGS: 9877 14:28:09 -355.930397 0.0587 BFGS: 9878 14:28:09 -354.721953 0.2949 BFGS: 9879 14:28:09 -355.729577 0.2593 BFGS: 9880 14:28:09 -356.944922 0.0972 BFGS: 9881 14:28:09 -356.612536 0.0846 BFGS: 9882 14:28:09 -355.399448 0.2710 BFGS: 9883 14:28:09 -356.323222 0.0736 BFGS: 9884 14:28:09 -356.125536 0.0661 BFGS: 9885 14:28:09 -354.915757 0.2881 BFGS: 9886 14:28:09 -355.899132 0.0575 BFGS: 9887 14:28:09 -355.735451 0.2591 BFGS: 9888 14:28:09 -355.869750 0.2543 BFGS: 9889 14:28:09 -357.086073 0.1026 BFGS: 9890 14:28:09 -356.735344 0.0892 BFGS: 9891 14:28:09 -355.521433 0.2667 BFGS: 9892 14:28:09 -356.430126 0.0776 BFGS: 9893 14:28:09 -356.224782 0.0698 BFGS: 9894 14:28:09 -355.014339 0.2846 BFGS: 9895 14:28:09 -355.985573 0.0608 BFGS: 9896 14:28:09 -355.814659 0.2563 BFGS: 9897 14:28:09 -355.952709 0.0595 BFGS: 9898 14:28:09 -355.927410 0.2800 BFGS: 9899 14:28:09 -355.893433 0.0573 BFGS: 9900 14:28:09 -355.885333 0.2538 BFGS: 9901 14:28:09 -355.891862 0.0572 BFGS: 9902 14:28:09 -355.890580 0.0572 BFGS: 9903 14:28:09 -354.682398 0.2963 BFGS: 9904 14:28:09 -355.694881 0.2606 BFGS: 9905 14:28:09 -356.909997 0.0959 BFGS: 9906 14:28:09 -356.582144 0.0834 BFGS: 9907 14:28:09 -355.369258 0.2721 BFGS: 9908 14:28:09 -356.296755 0.0726 BFGS: 9909 14:28:09 -356.101019 0.0651 BFGS: 9910 14:28:09 -354.891410 0.2889 BFGS: 9911 14:28:09 -355.878215 0.2540 BFGS: 9912 14:28:09 -357.094603 0.1030 BFGS: 9913 14:28:09 -356.742763 0.0895 BFGS: 9914 14:28:09 -355.528802 0.2665 BFGS: 9915 14:28:09 -356.436586 0.0779 BFGS: 9916 14:28:09 -356.230789 0.0701 BFGS: 9917 14:28:09 -355.020305 0.2844 BFGS: 9918 14:28:09 -355.990807 0.0610 BFGS: 9919 14:28:09 -355.819030 0.0545 BFGS: 9920 14:28:09 -354.611329 0.2988 BFGS: 9921 14:28:09 -355.632544 0.2628 BFGS: 9922 14:28:09 -356.847239 0.0935 BFGS: 9923 14:28:09 -356.527510 0.0813 BFGS: 9924 14:28:09 -355.315010 0.2740 BFGS: 9925 14:28:09 -356.249192 0.0708 BFGS: 9926 14:28:09 -356.057002 0.0635 BFGS: 9927 14:28:09 -354.847698 0.2905 BFGS: 9928 14:28:09 -355.839890 0.2554 BFGS: 9929 14:28:09 -357.055981 0.1015 BFGS: 9930 14:28:09 -356.709168 0.0882 BFGS: 9931 14:28:09 -355.495431 0.2676 BFGS: 9932 14:28:09 -356.407338 0.0768 BFGS: 9933 14:28:09 -356.203598 0.0690 BFGS: 9934 14:28:09 -354.993299 0.2854 BFGS: 9935 14:28:09 -355.967122 0.0601 BFGS: 9936 14:28:09 -355.797734 0.2569 BFGS: 9937 14:28:09 -355.934917 0.0589 BFGS: 9938 14:28:09 -355.909254 0.0579 BFGS: 9939 14:28:09 -354.700950 0.2956 BFGS: 9940 14:28:09 -355.711154 0.2600 BFGS: 9941 14:28:09 -356.926376 0.0965 BFGS: 9942 14:28:09 -356.596399 0.0839 BFGS: 9943 14:28:09 -355.383417 0.2716 BFGS: 9944 14:28:09 -356.309169 0.0730 BFGS: 9945 14:28:09 -356.112516 0.0656 BFGS: 9946 14:28:09 -354.902826 0.2885 BFGS: 9947 14:28:09 -355.887794 0.0571 BFGS: 9948 14:28:09 -355.725079 0.2595 BFGS: 9949 14:28:09 -355.858806 0.2547 BFGS: 9950 14:28:09 -357.075043 0.1022 BFGS: 9951 14:28:09 -356.725750 0.0889 BFGS: 9952 14:28:09 -355.511904 0.2671 BFGS: 9953 14:28:09 -356.421774 0.0773 BFGS: 9954 14:28:09 -356.217015 0.0695 BFGS: 9955 14:28:09 -355.006625 0.2849 BFGS: 9956 14:28:09 -355.978808 0.0605 BFGS: 9957 14:28:09 -355.808453 0.2565 BFGS: 9958 14:28:09 -355.946187 0.0593 BFGS: 9959 14:28:10 -355.920235 0.0583 BFGS: 9960 14:28:10 -354.711860 0.2952 BFGS: 9961 14:28:10 -355.720723 0.2596 BFGS: 9962 14:28:10 -356.936008 0.0969 BFGS: 9963 14:28:10 -356.604780 0.0843 BFGS: 9964 14:28:10 -355.391743 0.2713 BFGS: 9965 14:28:10 -356.316467 0.0733 BFGS: 9966 14:28:10 -356.119276 0.0658 BFGS: 9967 14:28:10 -354.909542 0.2883 BFGS: 9968 14:28:10 -355.893681 0.0573 BFGS: 9969 14:28:10 -355.730464 0.2593 BFGS: 9970 14:28:10 -355.864490 0.2545 BFGS: 9971 14:28:10 -357.080770 0.1024 BFGS: 9972 14:28:10 -356.730732 0.0891 BFGS: 9973 14:28:10 -355.516853 0.2669 BFGS: 9974 14:28:10 -356.426112 0.0775 BFGS: 9975 14:28:10 -356.221048 0.0697 BFGS: 9976 14:28:10 -355.010631 0.2848 BFGS: 9977 14:28:10 -355.982322 0.0607 BFGS: 9978 14:28:10 -355.811676 0.2564 BFGS: 9979 14:28:10 -355.949573 0.0594 BFGS: 9980 14:28:10 -355.923536 0.0584 BFGS: 9981 14:28:10 -354.715138 0.2951 BFGS: 9982 14:28:10 -355.723599 0.2595 BFGS: 9983 14:28:10 -356.938903 0.0970 BFGS: 9984 14:28:10 -356.607299 0.0844 BFGS: 9985 14:28:10 -355.394246 0.2712 BFGS: 9986 14:28:10 -356.318662 0.0734 BFGS: 9987 14:28:10 -356.121309 0.0659 BFGS: 9988 14:28:10 -354.911561 0.2882 BFGS: 9989 14:28:10 -355.895451 0.0574 BFGS: 9990 14:28:10 -355.732084 0.2592 BFGS: 9991 14:28:10 -355.865768 0.0563 BFGS: 9992 14:28:10 -355.842290 0.2553 BFGS: 9993 14:28:10 -355.861881 0.2546 BFGS: 9994 14:28:10 -357.078142 0.1023 BFGS: 9995 14:28:10 -356.728445 0.0890 BFGS: 9996 14:28:10 -355.514582 0.2670 BFGS: 9997 14:28:10 -356.424121 0.0774 BFGS: 9998 14:28:10 -356.219197 0.0696 BFGS: 9999 14:28:10 -355.008792 0.2848 BFGS: 10000 14:28:10 -355.981526 0.2822 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.9620936463515774e-22 eV/Angstrom Maximum stress component: 0.007002868361600042 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 3.49532605e-31 5.00000000e-01] [7.50000000e-01 3.28971864e-31 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.01068000e-31] [5.00000000e-01 7.50000000e-01 6.63818225e-31] [2.56781180e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.392855052791093, -1.1795376220206268e-30, 1.8980740913656137e-31], [-8.350796383708064e-31, 8.392855052791093, 2.9249904636593923e-16], [-3.974123814287962e-31, 2.9249904636593854e-16, 8.392855052791093]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.96209365e-22 4.16294678e-53 -6.69888038e-54] [ 2.96209365e-22 -4.16294678e-53 6.69888038e-54] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.01294543e-54 5.16159019e-39 1.48104682e-22] [ 7.01294543e-54 -5.16159019e-39 -1.48104682e-22]] stress = [-7.00286836e-03 -7.00286836e-03 -7.00286836e-03 7.27521191e-19 1.45820898e-35 -3.87620876e-50] energy per atom = -44.49769078122679 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 14:28:12 -537.327087 23.6556 BFGS: 1 14:28:12 -533.989655 22.8716 BFGS: 2 14:28:12 -530.693410 22.1139 BFGS: 3 14:28:12 -527.437777 21.3812 BFGS: 4 14:28:12 -524.221603 20.6732 BFGS: 5 14:28:12 -521.044759 23.0770 BFGS: 6 14:28:12 -517.905623 19.3264 BFGS: 7 14:28:12 -514.804406 18.6859 BFGS: 8 14:28:12 -511.740091 18.0663 BFGS: 9 14:28:12 -508.712318 17.4666 BFGS: 10 14:28:12 -505.719823 16.8866 BFGS: 11 14:28:12 -502.762765 16.3247 BFGS: 12 14:28:12 -499.839606 15.7814 BFGS: 13 14:28:12 -496.950329 15.2554 BFGS: 14 14:28:12 -494.094239 14.7461 BFGS: 15 14:28:12 -491.270771 14.2529 BFGS: 16 14:28:12 -488.479420 13.7753 BFGS: 17 14:28:12 -485.719614 13.3126 BFGS: 18 14:28:12 -482.990802 12.8645 BFGS: 19 14:28:12 -480.292550 12.4302 BFGS: 20 14:28:12 -477.624209 12.0095 BFGS: 21 14:28:12 -474.985364 11.6017 BFGS: 22 14:28:12 -472.375596 11.2065 BFGS: 23 14:28:12 -469.794257 10.8234 BFGS: 24 14:28:12 -467.240984 10.4520 BFGS: 25 14:28:12 -464.715359 10.0919 BFGS: 26 14:28:12 -462.216862 9.7428 BFGS: 27 14:28:12 -459.745111 9.4042 BFGS: 28 14:28:12 -457.299630 9.0758 BFGS: 29 14:28:12 -454.880038 8.7572 BFGS: 30 14:28:12 -452.485960 8.4482 BFGS: 31 14:28:12 -450.116911 8.1484 BFGS: 32 14:28:12 -447.772530 7.8575 BFGS: 33 14:28:12 -445.452477 7.5752 BFGS: 34 14:28:12 -443.156333 7.3012 BFGS: 35 14:28:12 -440.883748 7.0353 BFGS: 36 14:28:12 -438.634332 6.7772 BFGS: 37 14:28:12 -436.407967 6.5264 BFGS: 38 14:28:12 -434.203895 6.2832 BFGS: 39 14:28:12 -432.021942 6.0470 BFGS: 40 14:28:12 -429.861807 5.8177 BFGS: 41 14:28:12 -427.723701 5.5946 BFGS: 42 14:28:12 -425.606181 5.3783 BFGS: 43 14:28:12 -423.509555 5.1683 BFGS: 44 14:28:12 -421.433495 4.9643 BFGS: 45 14:28:12 -419.377689 4.7661 BFGS: 46 14:28:12 -417.342067 4.5733 BFGS: 47 14:28:12 -415.325848 4.3862 BFGS: 48 14:28:12 -413.329032 4.2045 BFGS: 49 14:28:12 -411.351325 4.0279 BFGS: 50 14:28:12 -409.392453 3.8562 BFGS: 51 14:28:12 -407.452159 3.6894 BFGS: 52 14:28:12 -405.530179 3.5273 BFGS: 53 14:28:12 -403.626275 3.3697 BFGS: 54 14:28:12 -401.740146 3.2165 BFGS: 55 14:28:12 -399.871544 3.0676 BFGS: 56 14:28:12 -398.019790 2.5967 BFGS: 57 14:28:12 -396.185570 2.4597 BFGS: 58 14:28:12 -394.368206 2.3266 BFGS: 59 14:28:12 -392.567402 2.1972 BFGS: 60 14:28:12 -390.782950 2.0715 BFGS: 61 14:28:12 -389.014707 1.9492 BFGS: 62 14:28:12 -387.262358 1.8305 BFGS: 63 14:28:12 -385.525723 1.7150 BFGS: 64 14:28:12 -383.804634 1.6028 BFGS: 65 14:28:12 -382.098780 1.4937 BFGS: 66 14:28:12 -380.408082 1.3877 BFGS: 67 14:28:12 -378.732240 1.2846 BFGS: 68 14:28:12 -377.071117 1.1844 BFGS: 69 14:28:12 -375.424503 1.0869 BFGS: 70 14:28:12 -373.792207 0.9922 BFGS: 71 14:28:12 -372.174352 0.8998 BFGS: 72 14:28:12 -370.570154 0.8103 BFGS: 73 14:28:12 -368.979637 0.7233 BFGS: 74 14:28:12 -367.402773 0.6386 BFGS: 75 14:28:12 -365.839316 0.5564 BFGS: 76 14:28:12 -364.289107 0.4763 BFGS: 77 14:28:12 -362.751981 0.3985 BFGS: 78 14:28:12 -361.227790 0.3229 BFGS: 79 14:28:12 -359.716337 0.2493 BFGS: 80 14:28:12 -358.217471 0.1778 BFGS: 81 14:28:12 -356.731066 0.1082 BFGS: 82 14:28:12 -355.257379 0.3354 BFGS: 83 14:28:12 -356.370320 0.0915 BFGS: 84 14:28:12 -356.131011 0.0805 BFGS: 85 14:28:12 -354.662260 0.3608 BFGS: 86 14:28:12 -355.862485 0.3093 BFGS: 87 14:28:12 -357.341220 0.1366 BFGS: 88 14:28:12 -356.886769 0.1154 BFGS: 89 14:28:12 -355.411788 0.3287 BFGS: 90 14:28:12 -356.502147 0.0976 BFGS: 91 14:28:12 -356.251801 0.0861 BFGS: 92 14:28:12 -354.782073 0.3557 BFGS: 93 14:28:12 -355.964384 0.0729 BFGS: 94 14:28:12 -355.763161 0.3136 BFGS: 95 14:28:12 -355.926343 0.0711 BFGS: 96 14:28:12 -355.896090 0.0697 BFGS: 97 14:28:12 -354.429283 0.3707 BFGS: 98 14:28:12 -355.663386 0.3179 BFGS: 99 14:28:12 -357.140471 0.1272 BFGS: 100 14:28:12 -356.716885 0.1076 BFGS: 101 14:28:12 -355.243317 0.3360 BFGS: 102 14:28:12 -356.358315 0.0910 BFGS: 103 14:28:12 -356.120041 0.0800 BFGS: 104 14:28:12 -354.651382 0.3612 BFGS: 105 14:28:13 -355.853193 0.3097 BFGS: 106 14:28:13 -357.331844 0.1362 BFGS: 107 14:28:13 -356.878838 0.1151 BFGS: 108 14:28:13 -355.403922 0.3291 BFGS: 109 14:28:13 -356.495433 0.0973 BFGS: 110 14:28:13 -356.245634 0.0858 BFGS: 111 14:28:13 -354.775955 0.3559 BFGS: 112 14:28:13 -355.959158 0.0726 BFGS: 113 14:28:13 -355.758456 0.3138 BFGS: 114 14:28:13 -355.921338 0.0709 BFGS: 115 14:28:13 -355.891236 0.0695 BFGS: 116 14:28:13 -354.424469 0.3709 BFGS: 117 14:28:13 -355.659272 0.3181 BFGS: 118 14:28:13 -357.136325 0.1270 BFGS: 119 14:28:13 -356.714187 0.3794 BFGS: 120 14:28:13 -356.079413 0.0781 BFGS: 121 14:28:13 -355.915309 0.0706 BFGS: 122 14:28:13 -354.447900 0.0040 BFGS: 123 14:28:13 -354.360403 0.3736 BFGS: 124 14:28:13 -354.447414 0.3699 BFGS: 125 14:28:13 -355.914367 0.0706 BFGS: 126 14:28:13 -355.678878 0.3172 BFGS: 127 14:28:13 -355.871853 0.3089 BFGS: 128 14:28:13 -357.350673 0.1370 BFGS: 129 14:28:13 -356.894762 0.1158 BFGS: 130 14:28:13 -355.419718 0.3284 BFGS: 131 14:28:13 -356.508915 0.0979 BFGS: 132 14:28:13 -356.258017 0.0864 BFGS: 133 14:28:13 -354.788240 0.3554 BFGS: 134 14:28:13 -355.969650 0.0731 BFGS: 135 14:28:13 -355.767905 0.3134 BFGS: 136 14:28:13 -355.931389 0.0714 BFGS: 137 14:28:13 -355.900981 0.0700 BFGS: 138 14:28:13 -354.434136 0.3705 BFGS: 139 14:28:13 -355.667532 0.3177 BFGS: 140 14:28:13 -357.144651 0.1274 BFGS: 141 14:28:13 -356.720423 0.1077 BFGS: 142 14:28:13 -355.246825 0.3358 BFGS: 143 14:28:13 -356.361312 0.0911 BFGS: 144 14:28:13 -356.122777 0.0801 BFGS: 145 14:28:13 -354.654096 0.3611 BFGS: 146 14:28:13 -355.855511 0.3096 BFGS: 147 14:28:13 -357.334182 0.1363 BFGS: 148 14:28:13 -356.880817 0.1152 BFGS: 149 14:28:13 -355.405884 0.3290 BFGS: 150 14:28:13 -356.497108 0.0974 BFGS: 151 14:28:13 -356.247171 0.0859 BFGS: 152 14:28:13 -354.777481 0.3559 BFGS: 153 14:28:13 -355.960460 0.0727 BFGS: 154 14:28:13 -355.759196 0.0635 BFGS: 155 14:28:13 -354.380408 0.3727 BFGS: 156 14:28:13 -355.558305 0.3224 BFGS: 157 14:28:13 -357.034489 0.1223 BFGS: 158 14:28:13 -356.627196 0.1034 BFGS: 159 14:28:13 -355.154363 0.3398 BFGS: 160 14:28:13 -356.282362 0.0875 BFGS: 161 14:28:13 -356.050741 0.0768 BFGS: 162 14:28:13 -354.582679 0.3642 BFGS: 163 14:28:13 -355.794469 0.3122 BFGS: 164 14:28:13 -357.272620 0.1334 BFGS: 165 14:28:13 -356.828738 0.1127 BFGS: 166 14:28:13 -355.354233 0.3312 BFGS: 167 14:28:13 -356.453020 0.0953 BFGS: 168 14:28:13 -356.206707 0.0840 BFGS: 169 14:28:13 -354.737343 0.3576 BFGS: 170 14:28:13 -355.926179 0.0711 BFGS: 171 14:28:13 -355.728778 0.3151 BFGS: 172 14:28:13 -355.889739 0.0694 BFGS: 173 14:28:13 -355.861024 0.3094 BFGS: 174 14:28:13 -355.884827 0.3083 BFGS: 175 14:28:13 -357.363758 0.1377 BFGS: 176 14:28:13 -356.905829 0.1163 BFGS: 177 14:28:13 -355.430696 0.3279 BFGS: 178 14:28:13 -356.518284 0.0984 BFGS: 179 14:28:13 -356.266628 0.0868 BFGS: 180 14:28:13 -354.796782 0.3551 BFGS: 181 14:28:13 -355.976946 0.0734 BFGS: 182 14:28:13 -355.774478 0.3131 BFGS: 183 14:28:13 -355.938376 0.0717 BFGS: 184 14:28:13 -355.907756 0.0703 BFGS: 185 14:28:13 -354.440856 0.3702 BFGS: 186 14:28:13 -355.673274 0.3175 BFGS: 187 14:28:13 -357.150439 0.1277 BFGS: 188 14:28:13 -356.725322 0.1079 BFGS: 189 14:28:13 -355.251684 0.3356 BFGS: 190 14:28:13 -356.365458 0.0913 BFGS: 191 14:28:13 -356.126568 0.0803 BFGS: 192 14:28:13 -354.657854 0.3610 BFGS: 193 14:28:13 -355.858721 0.3095 BFGS: 194 14:28:13 -357.337423 0.1364 BFGS: 195 14:28:13 -356.883558 0.1153 BFGS: 196 14:28:13 -355.408602 0.3289 BFGS: 197 14:28:13 -356.499429 0.0975 BFGS: 198 14:28:13 -356.249303 0.0860 BFGS: 199 14:28:13 -354.779596 0.3558 BFGS: 200 14:28:13 -355.962266 0.0728 BFGS: 201 14:28:13 -355.761255 0.3137 BFGS: 202 14:28:13 -355.924317 0.0710 BFGS: 203 14:28:13 -355.894124 0.0696 BFGS: 204 14:28:13 -354.427334 0.3708 BFGS: 205 14:28:13 -355.661720 0.3180 BFGS: 206 14:28:13 -357.138793 0.1272 BFGS: 207 14:28:13 -356.715463 0.1075 BFGS: 208 14:28:13 -355.241908 0.3360 BFGS: 209 14:28:13 -356.357112 0.0909 BFGS: 210 14:28:13 -356.118941 0.0800 BFGS: 211 14:28:13 -354.650291 0.3613 BFGS: 212 14:28:13 -355.852262 0.3097 BFGS: 213 14:28:13 -357.330903 0.1361 BFGS: 214 14:28:13 -356.878045 0.1150 BFGS: 215 14:28:13 -355.403134 0.3291 BFGS: 216 14:28:13 -356.494762 0.0973 BFGS: 217 14:28:13 -356.245016 0.0858 BFGS: 218 14:28:13 -354.775343 0.3560 BFGS: 219 14:28:13 -355.958635 0.0726 BFGS: 220 14:28:13 -355.757984 0.3138 BFGS: 221 14:28:13 -355.920837 0.0709 BFGS: 222 14:28:13 -355.890750 0.0695 BFGS: 223 14:28:13 -354.423987 0.3709 BFGS: 224 14:28:14 -355.658861 0.3181 BFGS: 225 14:28:14 -357.135910 0.1270 BFGS: 226 14:28:14 -356.713024 0.1074 BFGS: 227 14:28:14 -355.239488 0.3361 BFGS: 228 14:28:14 -356.355048 0.0908 BFGS: 229 14:28:14 -356.117054 0.0799 BFGS: 230 14:28:14 -354.648421 0.3614 BFGS: 231 14:28:14 -355.850663 0.3098 BFGS: 232 14:28:14 -357.329292 0.1360 BFGS: 233 14:28:14 -356.876681 0.1150 BFGS: 234 14:28:14 -355.401782 0.3292 BFGS: 235 14:28:14 -356.493607 0.0972 BFGS: 236 14:28:14 -356.243955 0.0857 BFGS: 237 14:28:14 -354.774291 0.3560 BFGS: 238 14:28:14 -355.957735 0.0726 BFGS: 239 14:28:14 -355.757175 0.3138 BFGS: 240 14:28:14 -355.919976 0.0708 BFGS: 241 14:28:14 -355.889916 0.0695 BFGS: 242 14:28:14 -354.423159 0.3709 BFGS: 243 14:28:14 -355.658154 0.3181 BFGS: 244 14:28:14 -357.135197 0.1270 BFGS: 245 14:28:14 -356.712419 0.1073 BFGS: 246 14:28:14 -355.238452 0.0397 BFGS: 247 14:28:14 -354.378593 0.3728 BFGS: 248 14:28:14 -355.155863 0.3397 BFGS: 249 14:28:14 -356.628707 0.1035 BFGS: 250 14:28:14 -356.283642 0.0875 BFGS: 251 14:28:14 -354.813658 0.3543 BFGS: 252 14:28:14 -355.991362 0.0741 BFGS: 253 14:28:14 -355.787473 0.3125 BFGS: 254 14:28:14 -355.952178 0.0723 BFGS: 255 14:28:14 -355.921140 0.0709 BFGS: 256 14:28:14 -354.454132 0.3696 BFGS: 257 14:28:14 -355.684618 0.3170 BFGS: 258 14:28:14 -357.162684 0.4019 BFGS: 259 14:28:14 -356.334220 0.0899 BFGS: 260 14:28:14 -356.096585 0.0789 BFGS: 261 14:28:14 -354.628123 0.3622 BFGS: 262 14:28:14 -355.833327 0.3106 BFGS: 263 14:28:14 -357.311799 0.1352 BFGS: 264 14:28:14 -356.861886 0.1143 BFGS: 265 14:28:14 -355.387106 0.3298 BFGS: 266 14:28:14 -356.481082 0.0966 BFGS: 267 14:28:14 -356.232453 0.0852 BFGS: 268 14:28:14 -354.762882 0.3565 BFGS: 269 14:28:14 -355.947991 0.0721 BFGS: 270 14:28:14 -355.748403 0.3142 BFGS: 271 14:28:14 -355.910642 0.0704 BFGS: 272 14:28:14 -355.881295 0.3085 BFGS: 273 14:28:14 -355.905107 0.0701 BFGS: 274 14:28:14 -355.900616 0.0699 BFGS: 275 14:28:14 -354.433773 0.3705 BFGS: 276 14:28:14 -355.667222 0.3177 BFGS: 277 14:28:14 -357.144338 0.1274 BFGS: 278 14:28:14 -356.720158 0.1077 BFGS: 279 14:28:14 -355.246563 0.3358 BFGS: 280 14:28:14 -356.361085 0.0911 BFGS: 281 14:28:14 -356.122572 0.0801 BFGS: 282 14:28:14 -354.653891 0.3611 BFGS: 283 14:28:14 -355.855337 0.3096 BFGS: 284 14:28:14 -357.334007 0.1363 BFGS: 285 14:28:14 -356.880669 0.1151 BFGS: 286 14:28:14 -355.405301 0.0473 BFGS: 287 14:28:14 -354.383850 0.3726 BFGS: 288 14:28:14 -355.289862 0.0421 BFGS: 289 14:28:14 -355.198144 0.3379 BFGS: 290 14:28:14 -355.280094 0.3344 BFGS: 291 14:28:14 -356.753972 0.1093 BFGS: 292 14:28:14 -356.389713 0.0924 BFGS: 293 14:28:14 -354.918402 0.0252 BFGS: 294 14:28:14 -354.369841 0.3732 BFGS: 295 14:28:14 -354.884046 0.3513 BFGS: 296 14:28:14 -356.354623 0.0908 BFGS: 297 14:28:14 -356.051506 0.0769 BFGS: 298 14:28:14 -354.583439 0.3641 BFGS: 299 14:28:14 -355.795117 0.3122 BFGS: 300 14:28:14 -357.273274 0.1334 BFGS: 301 14:28:14 -356.829293 0.1128 BFGS: 302 14:28:14 -355.354781 0.3312 BFGS: 303 14:28:14 -356.453490 0.0954 BFGS: 304 14:28:14 -356.207137 0.0840 BFGS: 305 14:28:14 -354.737771 0.3576 BFGS: 306 14:28:14 -355.926542 0.0711 BFGS: 307 14:28:14 -355.729105 0.3151 BFGS: 308 14:28:14 -355.890089 0.0695 BFGS: 309 14:28:14 -355.861363 0.3093 BFGS: 310 14:28:14 -355.885173 0.3083 BFGS: 311 14:28:14 -357.364106 0.1377 BFGS: 312 14:28:14 -356.906124 0.1163 BFGS: 313 14:28:14 -355.430989 0.3279 BFGS: 314 14:28:14 -356.518533 0.0984 BFGS: 315 14:28:14 -356.266859 0.0868 BFGS: 316 14:28:14 -354.797010 0.3550 BFGS: 317 14:28:14 -355.977142 0.0735 BFGS: 318 14:28:14 -355.774655 0.3131 BFGS: 319 14:28:14 -355.938562 0.0717 BFGS: 320 14:28:14 -355.907937 0.0703 BFGS: 321 14:28:14 -354.441036 0.3702 BFGS: 322 14:28:14 -355.673427 0.3175 BFGS: 323 14:28:14 -357.150594 0.1277 BFGS: 324 14:28:14 -356.725453 0.1080 BFGS: 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14:29:34 -356.712223 0.1073 BFGS: 9655 14:29:34 -355.238256 0.0397 BFGS: 9656 14:29:34 -354.378583 0.3728 BFGS: 9657 14:29:34 -355.155701 0.3397 BFGS: 9658 14:29:34 -356.628544 0.1035 BFGS: 9659 14:29:34 -356.283504 0.0875 BFGS: 9660 14:29:34 -354.813521 0.3543 BFGS: 9661 14:29:34 -355.991245 0.0741 BFGS: 9662 14:29:34 -355.787368 0.3125 BFGS: 9663 14:29:34 -355.952067 0.0723 BFGS: 9664 14:29:34 -355.921031 0.0709 BFGS: 9665 14:29:34 -354.454024 0.3696 BFGS: 9666 14:29:34 -355.684526 0.3170 BFGS: 9667 14:29:34 -357.161781 0.1282 BFGS: 9668 14:29:34 -356.734924 0.1084 BFGS: 9669 14:29:34 -355.261205 0.3352 BFGS: 9670 14:29:34 -356.373587 0.0917 BFGS: 9671 14:29:34 -356.133998 0.0807 BFGS: 9672 14:29:34 -354.665222 0.3607 BFGS: 9673 14:29:34 -355.865015 0.3092 BFGS: 9674 14:29:34 -357.343773 0.1367 BFGS: 9675 14:29:34 -356.888928 0.1155 BFGS: 9676 14:29:34 -355.413930 0.3286 BFGS: 9677 14:29:34 -356.503975 0.0977 BFGS: 9678 14:29:34 -356.253480 0.0862 BFGS: 9679 14:29:34 -354.783739 0.3556 BFGS: 9680 14:29:34 -355.965806 0.0729 BFGS: 9681 14:29:34 -355.764443 0.3135 BFGS: 9682 14:29:34 -355.927707 0.0712 BFGS: 9683 14:29:34 -355.897411 0.0698 BFGS: 9684 14:29:34 -354.430593 0.3706 BFGS: 9685 14:29:34 -355.664506 0.3178 BFGS: 9686 14:29:34 -357.141600 0.1273 BFGS: 9687 14:29:34 -356.717840 0.1076 BFGS: 9688 14:29:34 -355.244264 0.3359 BFGS: 9689 14:29:34 -356.359124 0.0910 BFGS: 9690 14:29:34 -356.120778 0.0800 BFGS: 9691 14:29:34 -354.652114 0.3612 BFGS: 9692 14:29:34 -355.853818 0.3097 BFGS: 9693 14:29:34 -357.332475 0.1362 BFGS: 9694 14:29:34 -356.879373 0.1151 BFGS: 9695 14:29:34 -355.404453 0.3290 BFGS: 9696 14:29:34 -356.495886 0.0973 BFGS: 9697 14:29:34 -356.246049 0.0858 BFGS: 9698 14:29:34 -354.776368 0.3559 BFGS: 9699 14:29:34 -355.959509 0.0726 BFGS: 9700 14:29:34 -355.758772 0.3138 BFGS: 9701 14:29:34 -355.921676 0.0709 BFGS: 9702 14:29:34 -355.891563 0.0695 BFGS: 9703 14:29:34 -354.424793 0.3709 BFGS: 9704 14:29:34 -355.659549 0.3181 BFGS: 9705 14:29:34 -357.136603 0.1271 BFGS: 9706 14:29:34 -356.713611 0.1074 BFGS: 9707 14:29:34 -355.240071 0.3361 BFGS: 9708 14:29:34 -356.355544 0.0909 BFGS: 9709 14:29:34 -356.117508 0.0799 BFGS: 9710 14:29:34 -354.648870 0.3614 BFGS: 9711 14:29:34 -355.851048 0.3098 BFGS: 9712 14:29:34 -357.329680 0.1361 BFGS: 9713 14:29:34 -356.877009 0.1150 BFGS: 9714 14:29:34 -355.402107 0.3291 BFGS: 9715 14:29:34 -356.493885 0.0972 BFGS: 9716 14:29:34 -356.244210 0.0857 BFGS: 9717 14:29:34 -354.774544 0.3560 BFGS: 9718 14:29:34 -355.957952 0.0726 BFGS: 9719 14:29:34 -355.757369 0.3138 BFGS: 9720 14:29:34 -355.920183 0.0708 BFGS: 9721 14:29:34 -355.890116 0.0695 BFGS: 9722 14:29:34 -354.423359 0.3709 BFGS: 9723 14:29:34 -355.658324 0.3181 BFGS: 9724 14:29:34 -357.135369 0.1270 BFGS: 9725 14:29:34 -356.712565 0.1074 BFGS: 9726 14:29:34 -355.239033 0.3361 BFGS: 9727 14:29:34 -356.355474 0.3614 BFGS: 9728 14:29:34 -355.775946 0.3130 BFGS: 9729 14:29:34 -356.044069 0.0765 BFGS: 9730 14:29:34 -355.991271 0.0741 BFGS: 9731 14:29:34 -354.523698 0.3667 BFGS: 9732 14:29:34 -355.744061 0.3144 BFGS: 9733 14:29:34 -357.221799 0.1310 BFGS: 9734 14:29:34 -356.785729 0.1107 BFGS: 9735 14:29:34 -355.311585 0.3330 BFGS: 9736 14:29:34 -356.416600 0.0937 BFGS: 9737 14:29:34 -356.173344 0.0825 BFGS: 9738 14:29:34 -354.704249 0.3590 BFGS: 9739 14:29:34 -355.897913 0.0698 BFGS: 9740 14:29:34 -355.703373 0.3162 BFGS: 9741 14:29:34 -355.863074 0.3093 BFGS: 9742 14:29:34 -357.341815 0.1366 BFGS: 9743 14:29:34 -356.887273 0.1155 BFGS: 9744 14:29:34 -355.412287 0.3287 BFGS: 9745 14:29:34 -356.502573 0.0976 BFGS: 9746 14:29:34 -356.252191 0.0861 BFGS: 9747 14:29:34 -354.782461 0.3557 BFGS: 9748 14:29:34 -355.964713 0.0729 BFGS: 9749 14:29:34 -355.763459 0.3136 BFGS: 9750 14:29:34 -355.926661 0.0711 BFGS: 9751 14:29:34 -355.896396 0.0697 BFGS: 9752 14:29:34 -354.429587 0.3707 BFGS: 9753 14:29:34 -355.663646 0.3179 BFGS: 9754 14:29:34 -357.140733 0.1272 BFGS: 9755 14:29:34 -356.717106 0.1076 BFGS: 9756 14:29:34 -355.243537 0.3360 BFGS: 9757 14:29:34 -356.358503 0.0910 BFGS: 9758 14:29:34 -356.120212 0.0800 BFGS: 9759 14:29:34 -354.651552 0.3612 BFGS: 9760 14:29:34 -355.853339 0.3097 BFGS: 9761 14:29:34 -357.331992 0.1362 BFGS: 9762 14:29:34 -356.878964 0.1151 BFGS: 9763 14:29:34 -355.404046 0.3291 BFGS: 9764 14:29:34 -356.495539 0.0973 BFGS: 9765 14:29:34 -356.245730 0.0858 BFGS: 9766 14:29:34 -354.776052 0.3559 BFGS: 9767 14:29:34 -355.959239 0.0726 BFGS: 9768 14:29:35 -355.758529 0.3138 BFGS: 9769 14:29:35 -355.921417 0.0709 BFGS: 9770 14:29:35 -355.891312 0.0695 BFGS: 9771 14:29:35 -354.424544 0.3709 BFGS: 9772 14:29:35 -355.659336 0.3181 BFGS: 9773 14:29:35 -357.136389 0.1270 BFGS: 9774 14:29:35 -356.713428 0.1074 BFGS: 9775 14:29:35 -355.239453 0.0398 BFGS: 9776 14:29:35 -354.378623 0.3728 BFGS: 9777 14:29:35 -355.156684 0.3397 BFGS: 9778 14:29:35 -356.629534 0.1035 BFGS: 9779 14:29:35 -356.284343 0.0876 BFGS: 9780 14:29:35 -354.814354 0.3543 BFGS: 9781 14:29:35 -355.991956 0.0741 BFGS: 9782 14:29:35 -355.788008 0.3125 BFGS: 9783 14:29:35 -355.952746 0.0723 BFGS: 9784 14:29:35 -355.921691 0.0709 BFGS: 9785 14:29:35 -354.454679 0.3696 BFGS: 9786 14:29:35 -355.685084 0.3170 BFGS: 9787 14:29:35 -357.162345 0.1283 BFGS: 9788 14:29:35 -356.735401 0.1084 BFGS: 9789 14:29:35 -355.261678 0.3352 BFGS: 9790 14:29:35 -356.373991 0.0917 BFGS: 9791 14:29:35 -356.134366 0.0807 BFGS: 9792 14:29:35 -354.665589 0.3606 BFGS: 9793 14:29:35 -355.865327 0.3092 BFGS: 9794 14:29:35 -357.344087 0.1367 BFGS: 9795 14:29:35 -356.889193 0.1155 BFGS: 9796 14:29:35 -355.414193 0.3286 BFGS: 9797 14:29:35 -356.504199 0.0977 BFGS: 9798 14:29:35 -356.253686 0.0862 BFGS: 9799 14:29:35 -354.783944 0.3556 BFGS: 9800 14:29:35 -355.965981 0.0729 BFGS: 9801 14:29:35 -355.764601 0.3135 BFGS: 9802 14:29:35 -355.927874 0.0712 BFGS: 9803 14:29:35 -355.897573 0.0698 BFGS: 9804 14:29:35 -354.430756 0.3706 BFGS: 9805 14:29:35 -355.664643 0.3178 BFGS: 9806 14:29:35 -357.141738 0.1273 BFGS: 9807 14:29:35 -356.717957 0.1076 BFGS: 9808 14:29:35 -355.244381 0.3359 BFGS: 9809 14:29:35 -356.359225 0.0910 BFGS: 9810 14:29:35 -356.120870 0.0800 BFGS: 9811 14:29:35 -354.652205 0.3612 BFGS: 9812 14:29:35 -355.853895 0.3097 BFGS: 9813 14:29:35 -357.332554 0.1362 BFGS: 9814 14:29:35 -356.879440 0.1151 BFGS: 9815 14:29:35 -355.404518 0.3290 BFGS: 9816 14:29:35 -356.495943 0.0973 BFGS: 9817 14:29:35 -356.246099 0.0858 BFGS: 9818 14:29:35 -354.776420 0.3559 BFGS: 9819 14:29:35 -355.959553 0.0726 BFGS: 9820 14:29:35 -355.758811 0.3138 BFGS: 9821 14:29:35 -355.921717 0.0709 BFGS: 9822 14:29:35 -355.891603 0.0695 BFGS: 9823 14:29:35 -354.424833 0.3709 BFGS: 9824 14:29:35 -355.659583 0.3181 BFGS: 9825 14:29:35 -357.136638 0.1271 BFGS: 9826 14:29:35 -356.713639 0.1074 BFGS: 9827 14:29:35 -355.240100 0.3361 BFGS: 9828 14:29:35 -356.355569 0.0909 BFGS: 9829 14:29:35 -356.117530 0.0799 BFGS: 9830 14:29:35 -354.648893 0.3613 BFGS: 9831 14:29:35 -355.851067 0.3098 BFGS: 9832 14:29:35 -357.329699 0.1361 BFGS: 9833 14:29:35 -356.877025 0.1150 BFGS: 9834 14:29:35 -355.402124 0.3291 BFGS: 9835 14:29:35 -356.493898 0.0972 BFGS: 9836 14:29:35 -356.244223 0.0857 BFGS: 9837 14:29:35 -354.774557 0.3560 BFGS: 9838 14:29:35 -355.957963 0.0726 BFGS: 9839 14:29:35 -355.757380 0.3138 BFGS: 9840 14:29:35 -355.920194 0.0708 BFGS: 9841 14:29:35 -355.890126 0.0695 BFGS: 9842 14:29:35 -354.423368 0.3709 BFGS: 9843 14:29:35 -355.658332 0.3181 BFGS: 9844 14:29:35 -357.135376 0.1270 BFGS: 9845 14:29:35 -356.712572 0.1074 BFGS: 9846 14:29:35 -355.239041 0.3361 BFGS: 9847 14:29:35 -356.354664 0.0908 BFGS: 9848 14:29:35 -356.116705 0.0799 BFGS: 9849 14:29:35 -354.648074 0.3614 BFGS: 9850 14:29:35 -355.850368 0.3098 BFGS: 9851 14:29:35 -357.328993 0.1360 BFGS: 9852 14:29:35 -356.876429 0.1150 BFGS: 9853 14:29:35 -355.401531 0.3292 BFGS: 9854 14:29:35 -356.493394 0.0972 BFGS: 9855 14:29:35 -356.243759 0.0857 BFGS: 9856 14:29:35 -354.774096 0.3560 BFGS: 9857 14:29:35 -355.957570 0.0726 BFGS: 9858 14:29:35 -355.756593 0.0633 BFGS: 9859 14:29:35 -354.380284 0.3728 BFGS: 9860 14:29:35 -355.556389 0.3225 BFGS: 9861 14:29:35 -357.032558 0.1222 BFGS: 9862 14:29:35 -356.625560 0.1033 BFGS: 9863 14:29:35 -355.152743 0.3398 BFGS: 9864 14:29:35 -356.280977 0.0874 BFGS: 9865 14:29:35 -356.049479 0.0768 BFGS: 9866 14:29:35 -354.581428 0.3642 BFGS: 9867 14:29:35 -355.793400 0.3123 BFGS: 9868 14:29:35 -357.271542 0.1333 BFGS: 9869 14:29:35 -356.827827 0.1127 BFGS: 9870 14:29:35 -355.353328 0.3312 BFGS: 9871 14:29:35 -356.452248 0.0953 BFGS: 9872 14:29:35 -356.205999 0.0840 BFGS: 9873 14:29:35 -354.736642 0.3576 BFGS: 9874 14:29:35 -355.925579 0.0711 BFGS: 9875 14:29:35 -355.728238 0.3151 BFGS: 9876 14:29:35 -355.889166 0.0694 BFGS: 9877 14:29:35 -355.860467 0.3094 BFGS: 9878 14:29:35 -355.884258 0.3083 BFGS: 9879 14:29:35 -357.363184 0.1376 BFGS: 9880 14:29:35 -356.905343 0.1163 BFGS: 9881 14:29:35 -355.430214 0.3279 BFGS: 9882 14:29:35 -356.517873 0.0983 BFGS: 9883 14:29:35 -356.266251 0.0867 BFGS: 9884 14:29:35 -354.796408 0.3551 BFGS: 9885 14:29:35 -355.976627 0.0734 BFGS: 9886 14:29:36 -355.774191 0.3131 BFGS: 9887 14:29:36 -355.938069 0.0717 BFGS: 9888 14:29:36 -355.907459 0.0703 BFGS: 9889 14:29:36 -354.440563 0.3702 BFGS: 9890 14:29:36 -355.673022 0.3175 BFGS: 9891 14:29:36 -357.150185 0.1277 BFGS: 9892 14:29:36 -356.725107 0.1079 BFGS: 9893 14:29:36 -355.251471 0.3356 BFGS: 9894 14:29:36 -356.366091 0.3620 BFGS: 9895 14:29:36 -355.786665 0.3126 BFGS: 9896 14:29:36 -356.054319 0.0770 BFGS: 9897 14:29:36 -356.001290 0.0746 BFGS: 9898 14:29:36 -354.533636 0.3662 BFGS: 9899 14:29:36 -355.752552 0.3140 BFGS: 9900 14:29:36 -357.230361 0.1314 BFGS: 9901 14:29:36 -356.793787 0.3834 BFGS: 9902 14:29:36 -356.129447 0.0804 BFGS: 9903 14:29:36 -355.953646 0.0724 BFGS: 9904 14:29:36 -354.486377 0.3683 BFGS: 9905 14:29:36 -355.712169 0.3158 BFGS: 9906 14:29:36 -357.189650 0.1295 BFGS: 9907 14:29:36 -356.758515 0.1095 BFGS: 9908 14:29:36 -355.284597 0.3342 BFGS: 9909 14:29:36 -356.393560 0.0926 BFGS: 9910 14:29:36 -356.152261 0.0815 BFGS: 9911 14:29:36 -354.683335 0.3599 BFGS: 9912 14:29:36 -355.880484 0.3085 BFGS: 9913 14:29:36 -357.359378 0.1374 BFGS: 9914 14:29:36 -356.902125 0.1161 BFGS: 9915 14:29:36 -355.427020 0.3281 BFGS: 9916 14:29:36 -356.515148 0.0982 BFGS: 9917 14:29:36 -356.263746 0.0866 BFGS: 9918 14:29:36 -354.793923 0.3552 BFGS: 9919 14:29:36 -355.974505 0.0733 BFGS: 9920 14:29:36 -355.772279 0.3132 BFGS: 9921 14:29:36 -355.936036 0.0716 BFGS: 9922 14:29:36 -355.905488 0.0702 BFGS: 9923 14:29:36 -354.438607 0.3703 BFGS: 9924 14:29:36 -355.671352 0.3175 BFGS: 9925 14:29:36 -357.148502 0.1276 BFGS: 9926 14:29:36 -356.723683 0.1079 BFGS: 9927 14:29:36 -355.250058 0.3357 BFGS: 9928 14:29:36 -356.364070 0.0912 BFGS: 9929 14:29:36 -356.125298 0.0803 BFGS: 9930 14:29:36 -354.656596 0.3610 BFGS: 9931 14:29:36 -355.857646 0.3095 BFGS: 9932 14:29:36 -357.336338 0.1364 BFGS: 9933 14:29:36 -356.882640 0.1152 BFGS: 9934 14:29:36 -355.407693 0.3289 BFGS: 9935 14:29:36 -356.498652 0.0975 BFGS: 9936 14:29:36 -356.248589 0.0859 BFGS: 9937 14:29:36 -354.778888 0.3558 BFGS: 9938 14:29:36 -355.961662 0.0727 BFGS: 9939 14:29:36 -355.760710 0.3137 BFGS: 9940 14:29:36 -355.923737 0.0710 BFGS: 9941 14:29:36 -355.893561 0.0696 BFGS: 9942 14:29:36 -354.426776 0.3708 BFGS: 9943 14:29:36 -355.661244 0.3180 BFGS: 9944 14:29:36 -357.138312 0.1271 BFGS: 9945 14:29:36 -356.715056 0.1075 BFGS: 9946 14:29:36 -355.241504 0.3360 BFGS: 9947 14:29:36 -356.356767 0.0909 BFGS: 9948 14:29:36 -356.118625 0.0799 BFGS: 9949 14:29:36 -354.649979 0.3613 BFGS: 9950 14:29:36 -355.851565 0.0677 BFGS: 9951 14:29:36 -355.661772 0.3180 BFGS: 9952 14:29:36 -355.818600 0.3112 BFGS: 9953 14:29:36 -357.296949 0.1345 BFGS: 9954 14:29:36 -356.850137 0.3862 BFGS: 9955 14:29:36 -356.164568 0.0821 BFGS: 9956 14:29:36 -355.980260 0.0736 BFGS: 9957 14:29:36 -354.512776 0.3671 BFGS: 9958 14:29:36 -355.734727 0.3148 BFGS: 9959 14:29:36 -357.212390 0.1306 BFGS: 9960 14:29:36 -356.777765 0.1104 BFGS: 9961 14:29:36 -355.303686 0.3334 BFGS: 9962 14:29:36 -356.409857 0.0934 BFGS: 9963 14:29:36 -356.167171 0.0822 BFGS: 9964 14:29:36 -354.698126 0.3593 BFGS: 9965 14:29:36 -355.892684 0.0696 BFGS: 9966 14:29:36 -355.698675 0.3164 BFGS: 9967 14:29:36 -355.858060 0.3095 BFGS: 9968 14:29:36 -357.336755 0.1364 BFGS: 9969 14:29:36 -356.882993 0.1153 BFGS: 9970 14:29:36 -355.408043 0.3289 BFGS: 9971 14:29:36 -356.498950 0.0975 BFGS: 9972 14:29:36 -356.248864 0.0859 BFGS: 9973 14:29:36 -354.779159 0.3558 BFGS: 9974 14:29:36 -355.961895 0.0728 BFGS: 9975 14:29:36 -355.760921 0.3137 BFGS: 9976 14:29:36 -355.923960 0.0710 BFGS: 9977 14:29:36 -355.893778 0.0696 BFGS: 9978 14:29:36 -354.426991 0.3708 BFGS: 9979 14:29:36 -355.661427 0.3180 BFGS: 9980 14:29:36 -357.138497 0.1271 BFGS: 9981 14:29:36 -356.715212 0.1075 BFGS: 9982 14:29:36 -355.241660 0.3360 BFGS: 9983 14:29:36 -356.356900 0.0909 BFGS: 9984 14:29:36 -356.118747 0.0800 BFGS: 9985 14:29:36 -354.650099 0.3613 BFGS: 9986 14:29:36 -355.852096 0.3097 BFGS: 9987 14:29:36 -357.330739 0.1361 BFGS: 9988 14:29:36 -356.877905 0.1150 BFGS: 9989 14:29:36 -355.402996 0.3291 BFGS: 9990 14:29:36 -356.494643 0.0973 BFGS: 9991 14:29:36 -356.244907 0.0858 BFGS: 9992 14:29:36 -354.775235 0.3560 BFGS: 9993 14:29:36 -355.958543 0.0726 BFGS: 9994 14:29:36 -355.757902 0.3138 BFGS: 9995 14:29:36 -355.920749 0.0709 BFGS: 9996 14:29:36 -355.890664 0.0695 BFGS: 9997 14:29:36 -354.423902 0.3709 BFGS: 9998 14:29:36 -355.658788 0.3181 BFGS: 9999 14:29:36 -357.135837 0.1270 BFGS: 10000 14:29:36 -356.712962 0.1074 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1012007710012474e-30 eV/Angstrom Maximum stress component: 0.002202175204784927 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 4.70926483e-32] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.375626909989123, 5.241515056056271e-31, -1.2835224528051155e-31], [2.9493142677802947e-31, 8.375626909989123, 5.030606834097184e-17], [1.0080023144797104e-31, 5.0306068340971754e-17, 8.375626909989123]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10120077e-30 6.89137719e-62 -1.68753447e-62] [-1.10120077e-30 -6.89137719e-62 1.68753447e-62] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.20217520e-03 -2.20217520e-03 -2.20217520e-03 -3.56565707e-20 1.09816053e-35 8.90773577e-51] energy per atom = -44.58912021808162 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0