element(s): ['F', 'I'] AFLOW prototype label: A5B_mC120_15_e12f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6517', '0.45842305', '1.5208955', '127.6602', '0.74365727', '0.0025570237', '0.65344788', '0.53583903', '0.80101086', '0.48052903', '0.53314064', '0.66303546', '0.7236138', '0.83599183', '0.91227143', '0.76036868', '0.046789159', '0.0073173258', '0.91898955', '0.88637847', '0.0088772038', '0.82163968', '0.99968363', '0.8753355', '0.66475537', '0.16426058', '0.8728556', '0.5045519', '0.90154687', '0.62274475', '0.58554497', '0.15142228', '0.71535176', '0.69986145', '0.86289838', '0.72086067', '0.62107429', '0.9295729', '0.58427871', '0.50321457', '0.21536097', '0.57865321', '0.80287935', '0.055970422', '0.94662414', '0.61809074', '0.06128422', '0.65393483'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I'] representative atom coordinates = [[0. 0.74365727 0.25 ] [0.15344788 0.03583903 0.80101086] [0.98052903 0.03314064 0.66303546] [0.2236138 0.33599183 0.91227143] [0.26036868 0.54678916 0.00731733] [0.41898955 0.38637847 0.0088772 ] [0.32163968 0.49968363 0.8753355 ] [0.16475537 0.66426058 0.8728556 ] [0.0045519 0.40154687 0.62274475] [0.08554497 0.65142228 0.71535176] [0.19986145 0.36289838 0.72086067] [0.62107429 0.9295729 0.58427871] [0.00321457 0.71536097 0.57865321] [0. 0.00255702 0.25 ] [0.30287935 0.55597042 0.94662414] [0.11809074 0.56128422 0.65393483]] spacegroup = 15 cell = [[15.6517, 0, 0], [0, 7.1751, 0], [-14.544069672637, 0, 18.844867166353]] ========================================= Step Time Energy fmax BFGS: 0 13:22:40 -183.509755 7.4544 BFGS: 1 13:22:41 -189.990320 1.9249 BFGS: 2 13:22:41 -190.957507 0.9145 BFGS: 3 13:22:41 -191.356245 0.8168 BFGS: 4 13:22:42 -191.593196 0.9141 BFGS: 5 13:22:42 -192.008972 1.0327 BFGS: 6 13:22:42 -192.430255 1.1199 BFGS: 7 13:22:42 -192.870455 1.1925 BFGS: 8 13:22:42 -193.326838 1.2581 BFGS: 9 13:22:43 -193.796430 1.3203 BFGS: 10 13:22:43 -194.276020 1.3796 BFGS: 11 13:22:44 -194.764044 1.4368 BFGS: 12 13:22:44 -195.258554 1.4926 BFGS: 13 13:22:44 -195.758557 1.5477 BFGS: 14 13:22:45 -196.262929 1.6015 BFGS: 15 13:22:45 -196.771132 1.6547 BFGS: 16 13:22:46 -197.282453 1.7418 BFGS: 17 13:22:47 -197.796414 1.8339 BFGS: 18 13:22:47 -198.313099 1.9220 BFGS: 19 13:22:48 -198.831610 2.0078 BFGS: 20 13:22:49 -199.351587 2.0902 BFGS: 21 13:22:49 -199.872492 2.1695 BFGS: 22 13:22:50 -200.395747 2.2447 BFGS: 23 13:22:50 -200.922778 2.3155 BFGS: 24 13:22:51 -201.458415 2.3793 BFGS: 25 13:22:52 -202.008898 2.4338 BFGS: 26 13:22:53 -202.584705 2.4760 BFGS: 27 13:22:54 -203.198257 2.5013 BFGS: 28 13:22:54 -203.868810 2.5083 BFGS: 29 13:22:55 -204.618847 2.4920 BFGS: 30 13:22:56 -205.475652 2.4476 BFGS: 31 13:22:56 -206.466986 2.3907 BFGS: 32 13:22:57 -207.605685 2.4099 BFGS: 33 13:22:58 -208.887649 2.4159 BFGS: 34 13:22:59 -210.619849 2.4077 BFGS: 35 13:22:59 -212.910287 2.3687 BFGS: 36 13:23:00 -215.489229 2.5261 BFGS: 37 13:23:01 -218.288829 2.9623 BFGS: 38 13:23:01 -220.878350 3.6744 BFGS: 39 13:23:02 -223.061457 5.1801 BFGS: 40 13:23:03 -225.053292 6.7786 BFGS: 41 13:23:03 -226.411031 7.0066 BFGS: 42 13:23:04 -228.896423 4.6902 BFGS: 43 13:23:05 -231.493235 3.6639 BFGS: 44 13:23:05 -233.523393 3.2175 BFGS: 45 13:23:06 -235.511958 3.4900 BFGS: 46 13:23:06 -238.388286 3.9276 BFGS: 47 13:23:07 -242.637846 4.6594 BFGS: 48 13:23:08 -246.928015 5.3189 BFGS: 49 13:23:08 -251.182787 4.4942 BFGS: 50 13:23:09 -253.106282 4.9481 BFGS: 51 13:23:09 -255.547357 4.1226 BFGS: 52 13:23:11 -257.269572 3.2070 BFGS: 53 13:23:11 -258.984988 3.7310 BFGS: 54 13:23:12 -260.769841 4.2742 BFGS: 55 13:23:13 -262.515322 5.1166 BFGS: 56 13:23:14 -265.625872 5.9731 BFGS: 57 13:23:14 -269.164142 5.9116 BFGS: 58 13:23:16 -271.627908 3.0491 BFGS: 59 13:23:17 -273.158662 2.9453 BFGS: 60 13:23:17 -274.840352 2.9837 BFGS: 61 13:23:18 -276.490962 2.9379 BFGS: 62 13:23:19 -278.122952 3.0914 BFGS: 63 13:23:20 -279.713899 3.2270 BFGS: 64 13:23:21 -281.266245 3.3485 BFGS: 65 13:23:21 -282.776816 3.5791 BFGS: 66 13:23:23 -284.258101 3.8075 BFGS: 67 13:23:24 -285.725176 4.0596 BFGS: 68 13:23:25 -287.194967 4.3423 BFGS: 69 13:23:26 -288.674730 4.6637 BFGS: 70 13:23:27 -290.159852 5.0136 BFGS: 71 13:23:28 -291.624938 5.3740 BFGS: 72 13:23:29 -293.019069 5.7087 BFGS: 73 13:23:30 -294.294156 5.9690 BFGS: 74 13:23:31 -295.490113 6.1125 BFGS: 75 13:23:32 -296.704020 6.1359 BFGS: 76 13:23:32 -297.968866 6.0664 BFGS: 77 13:23:34 -299.267550 5.9257 BFGS: 78 13:23:35 -300.572122 5.7233 BFGS: 79 13:23:36 -301.853997 5.4659 BFGS: 80 13:23:36 -303.090879 5.1537 BFGS: 81 13:23:37 -304.268029 4.7993 BFGS: 82 13:23:38 -305.378123 4.4066 BFGS: 83 13:23:38 -306.416770 3.9863 BFGS: 84 13:23:39 -307.381432 3.5483 BFGS: 85 13:23:40 -308.270183 3.1042 BFGS: 86 13:23:41 -309.082551 2.6625 BFGS: 87 13:23:42 -309.821524 2.2348 BFGS: 88 13:23:42 -310.493202 1.8725 BFGS: 89 13:23:43 -311.106877 1.7458 BFGS: 90 13:23:43 -311.672826 1.6165 BFGS: 91 13:23:44 -312.202078 1.4877 BFGS: 92 13:23:44 -312.704615 1.3623 BFGS: 93 13:23:45 -313.189366 1.2459 BFGS: 94 13:23:45 -313.664600 1.2187 BFGS: 95 13:23:46 -314.137751 1.2242 BFGS: 96 13:23:47 -314.614059 1.2311 BFGS: 97 13:23:48 -315.097434 1.2889 BFGS: 98 13:23:48 -315.575647 1.4791 BFGS: 99 13:23:49 -316.051311 1.6742 BFGS: 100 13:23:50 -316.527355 1.8726 BFGS: 101 13:23:50 -317.007899 2.0729 BFGS: 102 13:23:51 -317.497404 2.2741 BFGS: 103 13:23:52 -317.999881 2.4745 BFGS: 104 13:23:53 -318.520737 2.6743 BFGS: 105 13:23:54 -319.066478 2.8727 BFGS: 106 13:23:55 -319.644080 3.0682 BFGS: 107 13:23:56 -320.263407 3.2612 BFGS: 108 13:23:56 -320.937302 3.4791 BFGS: 109 13:23:57 -321.684300 3.7133 BFGS: 110 13:23:57 -322.528339 3.9582 BFGS: 111 13:23:59 -323.505000 4.2109 BFGS: 112 13:24:00 -324.657366 4.4887 BFGS: 113 13:24:00 -326.017649 4.7689 BFGS: 114 13:24:02 -327.511229 5.0732 BFGS: 115 13:24:02 -328.822428 5.3205 BFGS: 116 13:24:03 -329.769661 5.3333 BFGS: 117 13:24:04 -330.656087 5.0167 BFGS: 118 13:24:05 -331.633823 4.6861 BFGS: 119 13:24:06 -332.677370 4.3368 BFGS: 120 13:24:07 -333.760471 4.0480 BFGS: 121 13:24:08 -334.870031 3.9267 BFGS: 122 13:24:09 -335.996303 3.9491 BFGS: 123 13:24:10 -337.134089 4.5243 BFGS: 124 13:24:11 -338.278833 5.0880 BFGS: 125 13:24:12 -339.428012 5.6558 BFGS: 126 13:24:13 -340.579497 6.2118 BFGS: 127 13:24:14 -341.731658 6.7706 BFGS: 128 13:24:15 -342.884332 7.3198 BFGS: 129 13:24:16 -344.037240 7.8712 BFGS: 130 13:24:17 -345.190804 8.4180 BFGS: 131 13:24:18 -346.345189 8.9687 BFGS: 132 13:24:20 -347.499044 9.5399 BFGS: 133 13:24:21 -348.655442 10.1360 BFGS: 134 13:24:22 -349.822895 10.6743 BFGS: 135 13:24:23 -351.008359 11.2756 BFGS: 136 13:24:24 -352.230045 11.7041 BFGS: 137 13:24:25 -353.505314 12.4149 BFGS: 138 13:24:26 -354.925197 11.8740 BFGS: 139 13:24:27 -356.344188 11.2641 BFGS: 140 13:24:28 -357.756367 10.6359 BFGS: 141 13:24:29 -359.156776 10.0336 BFGS: 142 13:24:30 -360.542259 9.4879 BFGS: 143 13:24:30 -361.911548 9.0083 BFGS: 144 13:24:31 -363.266329 8.5873 BFGS: 145 13:24:32 -364.611899 8.2046 BFGS: 146 13:24:34 -365.955884 7.8426 BFGS: 147 13:24:35 -367.304262 7.4893 BFGS: 148 13:24:37 -368.659201 7.5535 BFGS: 149 13:24:39 -370.019324 7.8526 BFGS: 150 13:24:40 -371.381191 8.1273 BFGS: 151 13:24:41 -372.739334 8.3719 BFGS: 152 13:24:43 -374.087001 8.5802 BFGS: 153 13:24:44 -375.419275 8.7487 BFGS: 154 13:24:45 -376.732379 8.8757 BFGS: 155 13:24:46 -378.027919 8.9654 BFGS: 156 13:24:49 -379.310711 9.0259 BFGS: 157 13:24:51 -380.586945 9.0648 BFGS: 158 13:24:53 -381.861228 9.0870 BFGS: 159 13:24:55 -383.136501 9.0952 BFGS: 160 13:24:56 -384.413135 9.0905 BFGS: 161 13:24:58 -385.690806 9.0717 BFGS: 162 13:25:00 -386.968991 9.0379 BFGS: 163 13:25:01 -388.245348 8.9900 BFGS: 164 13:25:02 -389.516710 8.9262 BFGS: 165 13:25:03 -390.779275 9.5534 BFGS: 166 13:25:04 -392.028046 10.3220 BFGS: 167 13:25:04 -393.258181 11.0389 BFGS: 168 13:25:06 -394.467193 11.6881 BFGS: 169 13:25:06 -395.655770 12.2622 BFGS: 170 13:25:08 -396.828803 12.7628 BFGS: 171 13:25:09 -397.993128 13.2005 BFGS: 172 13:25:09 -399.155974 13.5852 BFGS: 173 13:25:10 -400.321031 13.9277 BFGS: 174 13:25:12 -401.488464 14.2334 BFGS: 175 13:25:13 -402.656614 14.5018 BFGS: 176 13:25:13 -403.824715 14.7242 BFGS: 177 13:25:14 -404.991334 14.9034 BFGS: 178 13:25:15 -406.156017 15.0429 BFGS: 179 13:25:16 -407.318627 15.1475 BFGS: 180 13:25:18 -408.480020 15.2233 BFGS: 181 13:25:19 -409.641190 15.2732 BFGS: 182 13:25:20 -410.802762 15.2982 BFGS: 183 13:25:22 -411.964764 15.2976 BFGS: 184 13:25:24 -413.126908 15.2686 BFGS: 185 13:25:26 -414.288141 15.2118 BFGS: 186 13:25:27 -415.447660 15.1205 BFGS: 187 13:25:28 -416.602501 15.0004 BFGS: 188 13:25:29 -417.750649 14.8487 BFGS: 189 13:25:30 -418.889960 14.6719 BFGS: 190 13:25:31 -420.019299 14.4716 BFGS: 191 13:25:32 -421.138312 14.2544 BFGS: 192 13:25:33 -422.247139 14.0208 BFGS: 193 13:25:33 -423.346322 13.7768 BFGS: 194 13:25:34 -424.436489 13.5240 BFGS: 195 13:25:36 -425.518578 13.2621 BFGS: 196 13:25:37 -426.593627 12.9976 BFGS: 197 13:25:38 -427.663978 12.7249 BFGS: 198 13:25:39 -428.730865 12.4538 BFGS: 199 13:25:40 -429.795962 12.1747 BFGS: 200 13:25:41 -430.857994 11.8892 BFGS: 201 13:25:42 -431.916602 11.5881 BFGS: 202 13:25:43 -432.967012 11.2695 BFGS: 203 13:25:44 -434.005803 10.9199 BFGS: 204 13:25:45 -435.025268 10.5442 BFGS: 205 13:25:47 -436.024167 10.1269 BFGS: 206 13:25:48 -436.995127 9.7126 BFGS: 207 13:25:49 -437.952080 9.2744 BFGS: 208 13:25:51 -438.887181 9.0136 BFGS: 209 13:25:52 -439.827769 8.9351 BFGS: 210 13:25:53 -440.762998 8.8427 BFGS: 211 13:25:54 -441.711362 8.7451 BFGS: 212 13:25:54 -442.669215 8.6208 BFGS: 213 13:25:55 -443.638108 8.5106 BFGS: 214 13:25:58 -444.616728 8.3618 BFGS: 215 13:26:00 -445.600970 8.2353 BFGS: 216 13:26:01 -446.589984 8.0680 BFGS: 217 13:26:02 -447.579550 7.9215 BFGS: 218 13:26:03 -448.569787 7.7444 BFGS: 219 13:26:04 -449.558510 7.5953 BFGS: 220 13:26:05 -450.545505 7.4796 BFGS: 221 13:26:06 -451.531025 7.3460 BFGS: 222 13:26:07 -452.514847 7.1967 BFGS: 223 13:26:07 -453.497004 7.0326 BFGS: 224 13:26:08 -454.478590 6.8524 BFGS: 225 13:26:09 -455.459582 6.6591 BFGS: 226 13:26:10 -456.439379 6.4565 BFGS: 227 13:26:12 -457.417701 6.2484 BFGS: 228 13:26:12 -458.394813 6.1413 BFGS: 229 13:26:13 -459.370487 6.1911 BFGS: 230 13:26:14 -460.345490 6.2628 BFGS: 231 13:26:15 -461.320188 6.3401 BFGS: 232 13:26:15 -462.295525 6.4236 BFGS: 233 13:26:16 -463.270266 6.5152 BFGS: 234 13:26:17 -464.244616 6.6118 BFGS: 235 13:26:18 -465.219252 6.7142 BFGS: 236 13:26:21 -466.193219 6.8188 BFGS: 237 13:26:23 -467.167124 6.9270 BFGS: 238 13:26:25 -468.137650 7.1507 BFGS: 239 13:26:26 -469.105621 7.4873 BFGS: 240 13:26:28 -470.065112 7.9024 BFGS: 241 13:26:30 -471.021083 8.2430 BFGS: 242 13:26:31 -471.967373 8.7692 BFGS: 243 13:26:31 -472.915890 9.0745 BFGS: 244 13:26:31 -473.865013 9.5087 BFGS: 245 13:26:32 -474.815170 9.8903 BFGS: 246 13:26:33 -475.767459 10.2484 BFGS: 247 13:26:34 -476.732427 10.5993 BFGS: 248 13:26:34 -477.725675 10.9239 BFGS: 249 13:26:36 -478.763228 11.2363 BFGS: 250 13:26:38 -479.865934 11.5120 BFGS: 251 13:26:39 -481.059532 11.7713 BFGS: 252 13:26:39 -482.380294 11.9817 BFGS: 253 13:26:41 -483.872606 12.1741 BFGS: 254 13:26:42 -485.597785 12.2973 BFGS: 255 13:26:43 -487.633387 12.3971 BFGS: 256 13:26:43 -490.072071 12.3984 BFGS: 257 13:26:44 -493.008078 12.3517 BFGS: 258 13:26:44 -496.466901 12.1415 BFGS: 259 13:26:45 -500.273393 11.8241 BFGS: 260 13:26:47 -503.823364 11.1884 BFGS: 261 13:26:48 -506.726431 10.3571 BFGS: 262 13:26:49 -509.264700 9.4857 BFGS: 263 13:26:51 -511.634295 9.2729 BFGS: 264 13:26:52 -513.887612 9.0965 BFGS: 265 13:26:54 -516.031373 8.8853 BFGS: 266 13:26:55 -518.055074 8.6754 BFGS: 267 13:26:56 -519.951099 8.4579 BFGS: 268 13:26:57 -521.721904 8.2707 BFGS: 269 13:26:58 -523.380125 8.1020 BFGS: 270 13:26:59 -524.947513 7.9851 BFGS: 271 13:27:00 -526.446613 7.8886 BFGS: 272 13:27:01 -527.898928 7.8316 BFGS: 273 13:27:02 -529.320940 7.7732 BFGS: 274 13:27:03 -530.726714 7.7340 BFGS: 275 13:27:05 -532.124610 7.6703 BFGS: 276 13:27:06 -533.521628 7.6020 BFGS: 277 13:27:09 -534.919154 7.4928 BFGS: 278 13:27:10 -536.318104 7.3573 BFGS: 279 13:27:11 -537.714263 7.1690 BFGS: 280 13:27:11 -539.102575 6.9355 BFGS: 281 13:27:11 -540.471054 6.6358 BFGS: 282 13:27:13 -541.804682 6.4666 BFGS: 283 13:27:14 -543.075339 6.3085 BFGS: 284 13:27:15 -544.340924 6.2046 BFGS: 285 13:27:16 -545.580173 6.0840 BFGS: 286 13:27:18 -546.806806 6.0265 BFGS: 287 13:27:19 -548.015952 5.9607 BFGS: 288 13:27:20 -549.205394 5.9430 BFGS: 289 13:27:22 -550.378797 5.9292 BFGS: 290 13:27:23 -551.532637 5.9557 BFGS: 291 13:27:23 -552.665744 5.9927 BFGS: 292 13:27:25 -553.769199 6.0690 BFGS: 293 13:27:26 -554.850535 6.1355 BFGS: 294 13:27:27 -555.903464 6.2316 BFGS: 295 13:27:27 -556.934354 6.3045 BFGS: 296 13:27:29 -557.943820 6.3875 BFGS: 297 13:27:30 -558.938576 6.4391 BFGS: 298 13:27:30 -559.919596 6.4913 BFGS: 299 13:27:32 -560.893915 6.5089 BFGS: 300 13:27:33 -561.863241 6.5215 BFGS: 301 13:27:35 -562.836213 6.4981 BFGS: 302 13:27:37 -563.814922 6.4708 BFGS: 303 13:27:37 -564.807548 6.4122 BFGS: 304 13:27:39 -565.816479 6.3503 BFGS: 305 13:27:40 -566.850667 6.2622 BFGS: 306 13:27:41 -567.911484 6.1714 BFGS: 307 13:27:42 -569.007774 6.0559 BFGS: 308 13:27:43 -570.141029 6.1213 BFGS: 309 13:27:43 -571.317822 6.3702 BFGS: 310 13:27:44 -572.537315 6.6340 BFGS: 311 13:27:46 -573.800581 6.8935 BFGS: 312 13:27:47 -575.099058 7.1553 BFGS: 313 13:27:48 -576.427914 7.3871 BFGS: 314 13:27:50 -577.766917 7.6008 BFGS: 315 13:27:51 -579.097541 7.7341 BFGS: 316 13:27:52 -580.386744 7.8275 BFGS: 317 13:27:53 -581.617632 7.7950 BFGS: 318 13:27:54 -582.798188 7.7883 BFGS: 319 13:27:55 -583.975570 7.6819 BFGS: 320 13:27:57 -585.156890 7.6910 BFGS: 321 13:27:58 -586.338723 7.5242 BFGS: 322 13:27:59 -587.517413 7.5160 BFGS: 323 13:28:00 -588.700964 7.2935 BFGS: 324 13:28:01 -589.883067 7.2406 BFGS: 325 13:28:02 -591.072546 6.9694 BFGS: 326 13:28:03 -592.264406 6.8693 BFGS: 327 13:28:04 -593.458774 6.5339 BFGS: 328 13:28:05 -594.649806 6.3704 BFGS: 329 13:28:05 -595.833772 5.9643 BFGS: 330 13:28:07 -597.010204 5.9149 BFGS: 331 13:28:08 -598.173007 5.9403 BFGS: 332 13:28:08 -599.323928 5.9360 BFGS: 333 13:28:09 -600.444738 5.9160 BFGS: 334 13:28:10 -601.540608 5.8773 BFGS: 335 13:28:11 -602.609124 5.8225 BFGS: 336 13:28:12 -603.654088 5.7574 BFGS: 337 13:28:12 -604.675097 5.6794 BFGS: 338 13:28:14 -605.675052 5.5972 BFGS: 339 13:28:14 -606.653975 5.5068 BFGS: 340 13:28:15 -607.615071 5.4147 BFGS: 341 13:28:16 -608.559209 5.3294 BFGS: 342 13:28:17 -609.487791 5.3658 BFGS: 343 13:28:19 -610.401762 5.3938 BFGS: 344 13:28:20 -611.305215 5.4139 BFGS: 345 13:28:21 -612.203235 5.4235 BFGS: 346 13:28:22 -613.105929 5.4187 BFGS: 347 13:28:23 -614.034158 5.3962 BFGS: 348 13:28:23 -615.034390 5.3390 BFGS: 349 13:28:24 -615.903008 5.3003 BFGS: 350 13:28:25 -616.739641 5.2647 BFGS: 351 13:28:27 -617.555347 5.2255 BFGS: 352 13:28:27 -618.355484 5.2548 BFGS: 353 13:28:28 -619.141009 5.3816 BFGS: 354 13:28:29 -619.913752 5.5080 BFGS: 355 13:28:30 -620.674273 5.6365 BFGS: 356 13:28:31 -621.423277 5.7623 BFGS: 357 13:28:31 -622.160945 5.8883 BFGS: 358 13:28:32 -622.887525 6.0120 BFGS: 359 13:28:33 -623.602827 6.1349 BFGS: 360 13:28:34 -624.306919 6.2537 BFGS: 361 13:28:35 -624.998585 6.3704 BFGS: 362 13:28:36 -625.677785 6.4817 BFGS: 363 13:28:36 -626.343802 6.5889 BFGS: 364 13:28:38 -626.996376 6.6895 BFGS: 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5.9671 BFGS: 1869 13:52:32 -1226.149591 5.9030 BFGS: 1870 13:52:33 -1226.570257 5.8186 BFGS: 1871 13:52:35 -1226.966200 5.7441 BFGS: 1872 13:52:36 -1227.341279 5.6568 BFGS: 1873 13:52:37 -1227.725646 5.5904 BFGS: 1874 13:52:38 -1228.124078 5.5078 BFGS: 1875 13:52:39 -1228.598013 5.4496 BFGS: 1876 13:52:40 -1229.114255 5.3087 BFGS: 1877 13:52:41 -1229.695117 5.1561 BFGS: 1878 13:52:41 -1230.212330 4.8909 BFGS: 1879 13:52:42 -1230.550882 4.8197 BFGS: 1880 13:52:43 -1230.829053 4.7726 BFGS: 1881 13:52:44 -1231.061075 4.7728 BFGS: 1882 13:52:45 -1231.259210 4.7556 BFGS: 1883 13:52:46 -1231.429356 4.7367 BFGS: 1884 13:52:47 -1231.585837 4.7053 BFGS: 1885 13:52:48 -1231.731468 4.6654 BFGS: 1886 13:52:48 -1231.871687 4.6191 BFGS: 1887 13:52:49 -1232.007029 4.5653 BFGS: 1888 13:52:50 -1232.138922 4.5070 BFGS: 1889 13:52:51 -1232.267107 4.4410 BFGS: 1890 13:52:51 -1232.392188 4.3697 BFGS: 1891 13:52:52 -1232.513786 4.2901 BFGS: 1892 13:52:53 -1232.632773 4.2042 BFGS: 1893 13:52:54 -1232.749378 4.1086 BFGS: 1894 13:52:54 -1232.864696 4.0051 BFGS: 1895 13:52:55 -1232.979343 3.8908 BFGS: 1896 13:52:56 -1233.094914 3.7688 BFGS: 1897 13:52:57 -1233.212150 3.6338 BFGS: 1898 13:52:58 -1233.333119 3.4901 BFGS: 1899 13:52:59 -1233.457988 3.3998 BFGS: 1900 13:53:00 -1233.589024 3.3757 BFGS: 1901 13:53:01 -1233.727467 3.3349 BFGS: 1902 13:53:02 -1233.874199 3.2670 BFGS: 1903 13:53:03 -1234.029976 3.1805 BFGS: 1904 13:53:03 -1234.195990 3.0653 BFGS: 1905 13:53:04 -1234.371917 2.9318 BFGS: 1906 13:53:05 -1234.558817 2.7691 BFGS: 1907 13:53:06 -1234.755863 2.5906 BFGS: 1908 13:53:06 -1234.962678 2.4958 BFGS: 1909 13:53:07 -1235.178080 2.3939 BFGS: 1910 13:53:07 -1235.400558 2.2754 BFGS: 1911 13:53:08 -1235.627477 2.1422 BFGS: 1912 13:53:08 -1235.856299 1.9927 BFGS: 1913 13:53:09 -1236.083956 1.8299 BFGS: 1914 13:53:10 -1236.306670 1.6600 BFGS: 1915 13:53:11 -1236.520625 1.5401 BFGS: 1916 13:53:13 -1236.715243 1.6381 BFGS: 1917 13:53:14 -1236.893348 1.7319 BFGS: 1918 13:53:15 -1237.057291 1.8248 BFGS: 1919 13:53:16 -1237.208286 1.9105 BFGS: 1920 13:53:17 -1237.345697 1.9929 BFGS: 1921 13:53:18 -1237.465051 2.0592 BFGS: 1922 13:53:19 -1237.568224 2.1150 BFGS: 1923 13:53:20 -1237.658252 2.1476 BFGS: 1924 13:53:20 -1237.738140 2.1646 BFGS: 1925 13:53:22 -1237.811627 2.1459 BFGS: 1926 13:53:23 -1237.882147 2.1032 BFGS: 1927 13:53:24 -1237.954059 2.0066 BFGS: 1928 13:53:25 -1238.031047 1.8748 BFGS: 1929 13:53:25 -1238.116389 1.6696 BFGS: 1930 13:53:26 -1238.211943 1.4769 BFGS: 1931 13:53:27 -1238.315444 1.5221 BFGS: 1932 13:53:27 -1238.424954 1.4324 BFGS: 1933 13:53:28 -1238.534365 1.4663 BFGS: 1934 13:53:29 -1238.642215 1.4805 BFGS: 1935 13:53:30 -1238.743555 1.4770 BFGS: 1936 13:53:30 -1238.837127 1.4346 BFGS: 1937 13:53:31 -1238.919393 1.3472 BFGS: 1938 13:53:32 -1238.989834 1.2344 BFGS: 1939 13:53:32 -1239.047157 1.3001 BFGS: 1940 13:53:34 -1239.093933 1.3346 BFGS: 1941 13:53:34 -1239.133862 1.4594 BFGS: 1942 13:53:35 -1239.173421 1.4718 BFGS: 1943 13:53:36 -1239.217222 1.5355 BFGS: 1944 13:53:36 -1239.270084 1.5796 BFGS: 1945 13:53:37 -1239.328005 1.6710 BFGS: 1946 13:53:39 -1239.382722 1.6779 BFGS: 1947 13:53:39 -1239.423921 1.6696 BFGS: 1948 13:53:40 -1239.455758 1.6726 BFGS: 1949 13:53:41 -1239.481287 1.6711 BFGS: 1950 13:53:42 -1239.503268 1.6857 BFGS: 1951 13:53:43 -1239.523284 1.6978 BFGS: 1952 13:53:43 -1239.542092 1.7184 BFGS: 1953 13:53:44 -1239.560266 1.7376 BFGS: 1954 13:53:45 -1239.578117 1.7609 BFGS: 1955 13:53:47 -1239.595930 1.7819 BFGS: 1956 13:53:47 -1239.613889 1.8052 BFGS: 1957 13:53:48 -1239.632150 1.8261 BFGS: 1958 13:53:49 -1239.650486 1.8482 BFGS: 1959 13:53:50 -1239.669309 1.8674 BFGS: 1960 13:53:51 -1239.688624 1.8852 BFGS: 1961 13:53:52 -1239.708474 1.9006 BFGS: 1962 13:53:53 -1239.728912 1.9141 BFGS: 1963 13:53:54 -1239.749925 1.9257 BFGS: 1964 13:53:55 -1239.771635 1.9360 BFGS: 1965 13:53:55 -1239.793891 1.9453 BFGS: 1966 13:53:56 -1239.817017 1.9533 BFGS: 1967 13:53:57 -1239.840805 1.9611 BFGS: 1968 13:53:58 -1239.864972 1.9688 BFGS: 1969 13:53:59 -1239.889777 1.9775 BFGS: 1970 13:54:00 -1239.914921 1.9867 BFGS: 1971 13:54:02 -1239.940198 1.9968 BFGS: 1972 13:54:03 -1239.966029 2.0069 BFGS: 1973 13:54:04 -1239.992209 2.0174 BFGS: 1974 13:54:05 -1240.018576 2.0284 BFGS: 1975 13:54:06 -1240.044476 2.0410 BFGS: 1976 13:54:07 -1240.070519 2.0533 BFGS: 1977 13:54:08 -1240.096451 2.0660 BFGS: 1978 13:54:09 -1240.122156 2.0790 BFGS: 1979 13:54:09 -1240.147539 2.0925 BFGS: 1980 13:54:10 -1240.172529 2.1063 BFGS: 1981 13:54:11 -1240.197072 2.1205 BFGS: 1982 13:54:12 -1240.221134 2.1349 BFGS: 1983 13:54:13 -1240.244695 2.1486 BFGS: 1984 13:54:15 -1240.267504 2.1644 BFGS: 1985 13:54:16 -1240.289865 2.1798 BFGS: 1986 13:54:17 -1240.311821 2.1950 BFGS: 1987 13:54:17 -1240.333160 2.2107 BFGS: 1988 13:54:18 -1240.354176 2.2259 BFGS: 1989 13:54:19 -1240.374868 2.2412 BFGS: 1990 13:54:20 -1240.395052 2.2565 BFGS: 1991 13:54:21 -1240.414993 2.2716 BFGS: 1992 13:54:22 -1240.434693 2.2866 BFGS: 1993 13:54:24 -1240.454173 2.3014 BFGS: 1994 13:54:25 -1240.473499 2.3160 BFGS: 1995 13:54:27 -1240.492459 2.3307 BFGS: 1996 13:54:28 -1240.511381 2.3451 BFGS: 1997 13:54:28 -1240.530142 2.3591 BFGS: 1998 13:54:29 -1240.548719 2.3732 BFGS: 1999 13:54:31 -1240.567386 2.3867 BFGS: 2000 13:54:32 -1240.586103 2.3999 BFGS: 2001 13:54:33 -1240.604879 2.4128 BFGS: 2002 13:54:35 -1240.623721 2.4253 BFGS: 2003 13:54:36 -1240.642663 2.4375 BFGS: 2004 13:54:37 -1240.661494 2.4499 BFGS: 2005 13:54:38 -1240.680503 2.4618 BFGS: 2006 13:54:39 -1240.699653 2.4735 BFGS: 2007 13:54:40 -1240.718773 2.4850 BFGS: 2008 13:54:41 -1240.737883 2.4963 BFGS: 2009 13:54:42 -1240.757248 2.5073 BFGS: 2010 13:54:43 -1240.776821 2.5176 BFGS: 2011 13:54:44 -1240.796606 2.5287 BFGS: 2012 13:54:45 -1240.816193 2.5386 BFGS: 2013 13:54:46 -1240.836094 2.5481 BFGS: 2014 13:54:48 -1240.856133 2.5576 BFGS: 2015 13:54:49 -1240.876459 2.5657 BFGS: 2016 13:54:50 -1240.896731 2.5752 BFGS: 2017 13:54:51 -1240.917282 2.5838 BFGS: 2018 13:54:53 -1240.938050 2.5921 BFGS: 2019 13:54:55 -1240.959039 2.6000 BFGS: 2020 13:54:56 -1240.980033 2.6082 BFGS: 2021 13:54:57 -1241.001292 2.6156 BFGS: 2022 13:54:58 -1241.022505 2.6235 BFGS: 2023 13:54:59 -1241.043972 2.6307 BFGS: 2024 13:55:00 -1241.065650 2.6376 BFGS: 2025 13:55:01 -1241.087362 2.6430 BFGS: 2026 13:55:02 -1241.108969 2.6508 BFGS: 2027 13:55:03 -1241.130881 2.6570 BFGS: 2028 13:55:05 -1241.153005 2.6632 BFGS: 2029 13:55:06 -1241.175341 2.6690 BFGS: 2030 13:55:07 -1241.197683 2.6746 BFGS: 2031 13:55:07 -1241.220237 2.6801 BFGS: 2032 13:55:08 -1241.242751 2.6859 BFGS: 2033 13:55:10 -1241.265501 2.6910 BFGS: 2034 13:55:11 -1241.288422 2.6959 BFGS: 2035 13:55:13 -1241.311521 2.7005 BFGS: 2036 13:55:14 -1241.334559 2.7055 BFGS: 2037 13:55:15 -1241.357739 2.7100 BFGS: 2038 13:55:16 -1241.381034 2.7142 BFGS: 2039 13:55:17 -1241.404369 2.7183 BFGS: 2040 13:55:18 -1241.427896 2.7224 BFGS: 2041 13:55:19 -1241.451554 2.7260 BFGS: 2042 13:55:20 -1241.475344 2.7295 BFGS: 2043 13:55:20 -1241.499251 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14:26:17 -1370.244415 3.0161 BFGS: 6219 14:26:17 -1370.198358 3.2607 BFGS: 6220 14:26:17 -1370.201650 3.2560 BFGS: 6221 14:26:17 -1370.274326 3.1483 BFGS: 6222 14:26:17 -1370.273893 2.9799 BFGS: 6223 14:26:18 -1370.118843 3.2038 BFGS: 6224 14:26:18 -1370.207124 3.1581 BFGS: 6225 14:26:18 -1370.243350 3.1433 BFGS: 6226 14:26:18 -1370.261667 3.1325 BFGS: 6227 14:26:18 -1370.272464 3.1388 BFGS: 6228 14:26:19 -1370.261353 3.0988 BFGS: 6229 14:26:19 -1370.280367 3.0526 BFGS: 6230 14:26:19 -1370.286717 3.0556 BFGS: 6231 14:26:19 -1370.280276 3.0140 BFGS: 6232 14:26:19 -1370.285941 3.0469 BFGS: 6233 14:26:19 -1370.286771 3.0373 BFGS: 6234 14:26:20 -1370.281705 3.0663 BFGS: 6235 14:26:20 -1370.283700 3.0376 BFGS: 6236 14:26:20 -1370.286734 3.0335 BFGS: 6237 14:26:20 -1370.276837 3.0648 BFGS: 6238 14:26:20 -1370.279736 3.1053 BFGS: 6239 14:26:21 -1370.235809 2.8855 BFGS: 6240 14:26:21 -1370.234687 2.9225 BFGS: 6241 14:26:21 -1370.145682 3.0647 BFGS: 6242 14:26:21 -1370.203395 3.0303 BFGS: 6243 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14:26:55 -1370.258766 3.0927 BFGS: 6419 14:26:55 -1370.262419 3.1170 BFGS: 6420 14:26:55 -1370.218424 3.1806 BFGS: 6421 14:26:55 -1370.151884 3.5211 BFGS: 6422 14:26:56 -1370.241766 3.0491 BFGS: 6423 14:26:56 -1369.817340 4.0219 BFGS: 6424 14:26:56 -1370.217451 3.1141 BFGS: 6425 14:26:56 -1369.521000 3.6847 BFGS: 6426 14:26:56 -1370.055687 3.2629 BFGS: 6427 14:26:57 -1370.152156 3.2835 BFGS: 6428 14:26:57 -1370.218438 3.2332 BFGS: 6429 14:26:57 -1370.232586 3.2248 BFGS: 6430 14:26:57 -1370.241842 3.1617 BFGS: 6431 14:26:57 -1370.265990 3.1020 BFGS: 6432 14:26:57 -1370.236912 3.1090 BFGS: 6433 14:26:58 -1370.192698 3.1761 BFGS: 6434 14:26:58 -1370.262468 3.1357 BFGS: 6435 14:26:58 -1370.247358 3.0604 BFGS: 6436 14:26:58 -1370.278051 3.0867 BFGS: 6437 14:26:58 -1370.216008 3.2518 BFGS: 6438 14:26:59 -1370.053802 3.2311 BFGS: 6439 14:26:59 -1370.225227 3.1258 BFGS: 6440 14:26:59 -1370.118099 3.3638 BFGS: 6441 14:26:59 -1370.154592 3.1763 BFGS: 6442 14:26:59 -1370.223569 3.0952 BFGS: 6443 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14:29:45 -1370.241083 3.2606 BFGS: 7319 14:29:46 -1370.262827 3.1142 BFGS: 7320 14:29:46 -1370.245174 3.1846 BFGS: 7321 14:29:46 -1370.271802 3.1713 BFGS: 7322 14:29:46 -1370.212195 3.2833 BFGS: 7323 14:29:46 -1370.273232 2.9605 BFGS: 7324 14:29:47 -1370.193487 3.4351 BFGS: 7325 14:29:47 -1370.263902 3.1767 BFGS: 7326 14:29:47 -1370.250897 3.1599 BFGS: 7327 14:29:47 -1370.273776 3.0757 BFGS: 7328 14:29:47 -1370.269035 3.2010 BFGS: 7329 14:29:48 -1370.266337 3.0387 BFGS: 7330 14:29:48 -1370.173111 3.4470 BFGS: 7331 14:29:48 -1370.245206 3.0224 BFGS: 7332 14:29:48 -1370.245889 3.1677 BFGS: 7333 14:29:48 -1370.258296 3.1437 BFGS: 7334 14:29:48 -1370.247153 3.0439 BFGS: 7335 14:29:49 -1370.266361 3.1310 BFGS: 7336 14:29:49 -1370.285095 3.0625 BFGS: 7337 14:29:49 -1370.067755 3.5468 BFGS: 7338 14:29:49 -1370.225515 3.3339 BFGS: 7339 14:29:49 -1370.251236 3.2476 BFGS: 7340 14:29:50 -1370.257359 3.2245 BFGS: 7341 14:29:50 -1370.262295 3.0663 BFGS: 7342 14:29:50 -1370.073391 3.3423 BFGS: 7343 14:29:50 -1370.234587 3.2641 BFGS: 7344 14:29:50 -1370.244670 3.1296 BFGS: 7345 14:29:51 -1370.242250 3.1006 BFGS: 7346 14:29:51 -1370.164579 3.5537 BFGS: 7347 14:29:51 -1370.239816 3.1520 BFGS: 7348 14:29:51 -1370.188810 3.4664 BFGS: 7349 14:29:51 -1370.145490 3.2860 BFGS: 7350 14:29:52 -1370.139921 3.5840 BFGS: 7351 14:29:52 -1370.085107 3.5197 BFGS: 7352 14:29:52 -1370.013243 3.7875 BFGS: 7353 14:29:52 -1370.216060 3.3124 BFGS: 7354 14:29:52 -1370.204145 3.2237 BFGS: 7355 14:29:53 -1369.875465 3.8615 BFGS: 7356 14:29:53 -1370.170425 3.2970 BFGS: 7357 14:29:53 -1370.189426 3.1995 BFGS: 7358 14:29:53 -1370.104836 3.5852 BFGS: 7359 14:29:53 -1370.193312 3.4574 BFGS: 7360 14:29:53 -1370.125009 3.3306 BFGS: 7361 14:29:54 -1370.225673 3.2677 BFGS: 7362 14:29:54 -1370.265496 3.2818 BFGS: 7363 14:29:54 -1370.226131 2.9073 BFGS: 7364 14:29:54 -1370.264477 3.0835 BFGS: 7365 14:29:54 -1370.280883 3.0573 BFGS: 7366 14:29:55 -1370.266145 3.0464 BFGS: 7367 14:29:55 -1370.223773 3.2797 BFGS: 7368 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14:30:00 -1370.206298 3.0881 BFGS: 7394 14:30:00 -1370.268994 2.9242 BFGS: 7395 14:30:00 -1370.252064 3.2435 BFGS: 7396 14:30:00 -1370.266264 3.1869 BFGS: 7397 14:30:00 -1370.271204 3.0904 BFGS: 7398 14:30:01 -1370.279537 3.1006 BFGS: 7399 14:30:01 -1370.276036 3.1551 BFGS: 7400 14:30:01 -1370.244673 3.0046 BFGS: 7401 14:30:01 -1370.256083 3.0414 BFGS: 7402 14:30:01 -1370.265147 2.9669 BFGS: 7403 14:30:02 -1370.265207 2.9199 BFGS: 7404 14:30:02 -1370.280993 3.0798 BFGS: 7405 14:30:02 -1370.277923 2.9225 BFGS: 7406 14:30:02 -1369.921763 3.7866 BFGS: 7407 14:30:02 -1369.993177 3.7241 BFGS: 7408 14:30:02 -1370.087412 3.8221 BFGS: 7409 14:30:03 -1370.144153 3.8119 BFGS: 7410 14:30:03 -1370.040851 3.6963 BFGS: 7411 14:30:03 -1370.103665 3.4202 BFGS: 7412 14:30:03 -1370.222073 3.2856 BFGS: 7413 14:30:03 -1370.212397 3.4528 BFGS: 7414 14:30:04 -1370.238553 3.3553 BFGS: 7415 14:30:04 -1370.259052 3.2252 BFGS: 7416 14:30:04 -1370.170029 3.0901 BFGS: 7417 14:30:04 -1370.249626 3.3481 BFGS: 7418 14:30:04 -1370.246816 3.1349 BFGS: 7419 14:30:05 -1370.240378 3.2860 BFGS: 7420 14:30:05 -1370.257734 3.1899 BFGS: 7421 14:30:05 -1370.265174 3.0842 BFGS: 7422 14:30:05 -1370.274159 3.1678 BFGS: 7423 14:30:05 -1370.267816 3.0608 BFGS: 7424 14:30:06 -1370.206403 3.3247 BFGS: 7425 14:30:06 -1370.262282 2.9600 BFGS: 7426 14:30:06 -1370.261787 3.0883 BFGS: 7427 14:30:06 -1370.242246 2.9102 BFGS: 7428 14:30:06 -1370.253210 3.1757 BFGS: 7429 14:30:07 -1369.969767 3.4626 BFGS: 7430 14:30:07 -1370.184250 3.0685 BFGS: 7431 14:30:07 -1370.122558 3.5158 BFGS: 7432 14:30:07 -1370.165941 3.4576 BFGS: 7433 14:30:07 -1370.228597 3.2968 BFGS: 7434 14:30:07 -1369.861753 3.9058 BFGS: 7435 14:30:08 -1370.100889 3.6308 BFGS: 7436 14:30:08 -1370.251049 3.3684 BFGS: 7437 14:30:08 -1370.257153 3.2012 BFGS: 7438 14:30:08 -1370.170018 3.2486 BFGS: 7439 14:30:08 -1370.204449 3.1632 BFGS: 7440 14:30:09 -1370.246397 3.0907 BFGS: 7441 14:30:09 -1370.227433 3.0858 BFGS: 7442 14:30:09 -1370.209499 2.9584 BFGS: 7443 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14:30:23 -1370.268952 3.1549 BFGS: 7519 14:30:24 -1370.263675 2.9606 BFGS: 7520 14:30:24 -1370.151310 3.4360 BFGS: 7521 14:30:24 -1370.238175 3.2805 BFGS: 7522 14:30:24 -1370.231884 3.1399 BFGS: 7523 14:30:24 -1370.245020 3.2290 BFGS: 7524 14:30:24 -1370.169734 2.9789 BFGS: 7525 14:30:25 -1370.206266 3.2571 BFGS: 7526 14:30:25 -1370.133105 3.0162 BFGS: 7527 14:30:25 -1370.105065 3.4760 BFGS: 7528 14:30:25 -1370.210773 3.2761 BFGS: 7529 14:30:25 -1370.207021 3.1031 BFGS: 7530 14:30:26 -1370.235106 3.1678 BFGS: 7531 14:30:26 -1370.239889 3.1527 BFGS: 7532 14:30:26 -1370.272498 2.9978 BFGS: 7533 14:30:26 -1370.257503 3.2433 BFGS: 7534 14:30:26 -1370.256783 3.0839 BFGS: 7535 14:30:26 -1370.215425 3.3314 BFGS: 7536 14:30:27 -1370.241943 3.2470 BFGS: 7537 14:30:27 -1370.186025 2.9995 BFGS: 7538 14:30:27 -1370.262332 3.1757 BFGS: 7539 14:30:27 -1370.275847 3.1032 BFGS: 7540 14:30:27 -1370.232216 3.4162 BFGS: 7541 14:30:28 -1370.015478 3.2644 BFGS: 7542 14:30:28 -1370.210519 2.9760 BFGS: 7543 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14:37:41 -1370.216906 3.1119 BFGS: 9844 14:37:41 -1370.262987 3.0124 BFGS: 9845 14:37:41 -1370.269973 2.9619 BFGS: 9846 14:37:42 -1370.270398 2.9586 BFGS: 9847 14:37:42 -1370.275854 2.9921 BFGS: 9848 14:37:42 -1370.227337 3.2131 BFGS: 9849 14:37:42 -1370.273447 3.0225 BFGS: 9850 14:37:42 -1370.130692 3.4593 BFGS: 9851 14:37:42 -1370.259408 2.9606 BFGS: 9852 14:37:43 -1370.265331 3.0046 BFGS: 9853 14:37:43 -1370.281882 3.0706 BFGS: 9854 14:37:43 -1370.224788 3.2520 BFGS: 9855 14:37:43 -1370.250923 3.1030 BFGS: 9856 14:37:43 -1370.270263 2.9895 BFGS: 9857 14:37:44 -1370.254760 2.9690 BFGS: 9858 14:37:44 -1370.270449 2.9802 BFGS: 9859 14:37:44 -1370.214374 3.1177 BFGS: 9860 14:37:44 -1370.268401 2.9136 BFGS: 9861 14:37:44 -1370.227466 3.2701 BFGS: 9862 14:37:45 -1370.271378 3.1568 BFGS: 9863 14:37:45 -1370.268851 3.1402 BFGS: 9864 14:37:45 -1370.275042 2.9300 BFGS: 9865 14:37:45 -1370.283314 2.9724 BFGS: 9866 14:37:45 -1370.278779 2.9676 BFGS: 9867 14:37:46 -1370.248663 3.0708 BFGS: 9868 14:37:46 -1370.264121 3.0293 BFGS: 9869 14:37:46 -1370.279169 3.0205 BFGS: 9870 14:37:46 -1370.274668 3.0206 BFGS: 9871 14:37:46 -1370.219559 3.0232 BFGS: 9872 14:37:47 -1370.264771 3.1251 BFGS: 9873 14:37:47 -1370.230633 3.1244 BFGS: 9874 14:37:47 -1370.273418 3.1105 BFGS: 9875 14:37:47 -1370.178259 3.3097 BFGS: 9876 14:37:47 -1370.035909 3.6584 BFGS: 9877 14:37:47 -1370.123041 3.5292 BFGS: 9878 14:37:48 -1370.156856 3.3276 BFGS: 9879 14:37:48 -1370.246180 3.2511 BFGS: 9880 14:37:48 -1370.267473 3.0574 BFGS: 9881 14:37:48 -1370.202060 3.1295 BFGS: 9882 14:37:48 -1370.253682 3.0126 BFGS: 9883 14:37:49 -1370.262634 3.0810 BFGS: 9884 14:37:49 -1370.206402 3.2512 BFGS: 9885 14:37:49 -1370.266774 3.1116 BFGS: 9886 14:37:49 -1370.272923 3.0781 BFGS: 9887 14:37:49 -1370.275994 3.0580 BFGS: 9888 14:37:49 -1370.167548 3.3873 BFGS: 9889 14:37:50 -1370.278153 3.0450 BFGS: 9890 14:37:50 -1370.251094 3.1019 BFGS: 9891 14:37:50 -1370.278345 3.0903 BFGS: 9892 14:37:50 -1370.283770 3.0897 BFGS: 9893 14:37:50 -1370.283003 3.1241 BFGS: 9894 14:37:51 -1370.279992 3.0093 BFGS: 9895 14:37:51 -1370.278953 3.0539 BFGS: 9896 14:37:51 -1370.270355 3.1357 BFGS: 9897 14:37:51 -1370.270776 3.0613 BFGS: 9898 14:37:51 -1370.266617 3.1656 BFGS: 9899 14:37:52 -1370.256965 3.2162 BFGS: 9900 14:37:52 -1370.233288 3.0513 BFGS: 9901 14:37:52 -1370.270767 2.9196 BFGS: 9902 14:37:52 -1370.265248 2.9623 BFGS: 9903 14:37:52 -1370.234869 2.9758 BFGS: 9904 14:37:53 -1370.213248 3.2584 BFGS: 9905 14:37:53 -1370.242842 3.1210 BFGS: 9906 14:37:53 -1370.242702 3.0796 BFGS: 9907 14:37:53 -1370.250763 3.1498 BFGS: 9908 14:37:53 -1370.230729 3.1238 BFGS: 9909 14:37:54 -1370.243754 3.0823 BFGS: 9910 14:37:54 -1370.268569 3.1173 BFGS: 9911 14:37:54 -1370.263965 3.0409 BFGS: 9912 14:37:54 -1370.263675 3.0493 BFGS: 9913 14:37:54 -1370.231350 3.0185 BFGS: 9914 14:37:54 -1370.243708 2.9716 BFGS: 9915 14:37:55 -1370.269683 2.9223 BFGS: 9916 14:37:55 -1370.164150 3.1593 BFGS: 9917 14:37:55 -1370.269837 3.0760 BFGS: 9918 14:37:55 -1370.249178 2.9858 BFGS: 9919 14:37:55 -1370.253695 2.9513 BFGS: 9920 14:37:56 -1370.260300 2.9899 BFGS: 9921 14:37:56 -1370.241155 3.0675 BFGS: 9922 14:37:56 -1370.171852 3.0457 BFGS: 9923 14:37:56 -1370.251965 2.9586 BFGS: 9924 14:37:56 -1370.222800 3.2626 BFGS: 9925 14:37:57 -1370.249033 3.1835 BFGS: 9926 14:37:57 -1370.249809 3.0523 BFGS: 9927 14:37:57 -1370.279851 3.0554 BFGS: 9928 14:37:57 -1370.278157 3.0676 BFGS: 9929 14:37:57 -1370.220845 3.1049 BFGS: 9930 14:37:57 -1370.245846 2.9761 BFGS: 9931 14:37:58 -1370.043618 3.4250 BFGS: 9932 14:37:58 -1370.205940 3.0153 BFGS: 9933 14:37:58 -1370.218216 3.0048 BFGS: 9934 14:37:58 -1370.255897 3.0326 BFGS: 9935 14:37:58 -1370.194699 3.1192 BFGS: 9936 14:37:59 -1370.259729 2.9722 BFGS: 9937 14:37:59 -1370.227789 3.2745 BFGS: 9938 14:37:59 -1370.266219 3.0575 BFGS: 9939 14:37:59 -1370.247701 3.1706 BFGS: 9940 14:37:59 -1370.219678 3.1469 BFGS: 9941 14:38:00 -1370.211233 3.3268 BFGS: 9942 14:38:00 -1370.264173 3.0288 BFGS: 9943 14:38:00 -1370.219785 3.2545 BFGS: 9944 14:38:00 -1370.211112 3.1793 BFGS: 9945 14:38:00 -1370.235601 2.9988 BFGS: 9946 14:38:00 -1370.112256 3.1612 BFGS: 9947 14:38:01 -1370.176525 2.8628 BFGS: 9948 14:38:01 -1370.205599 3.1937 BFGS: 9949 14:38:01 -1370.251452 3.0537 BFGS: 9950 14:38:01 -1370.272339 3.0259 BFGS: 9951 14:38:01 -1370.269521 3.1865 BFGS: 9952 14:38:02 -1370.240045 3.0840 BFGS: 9953 14:38:02 -1370.187569 3.3076 BFGS: 9954 14:38:02 -1370.216982 3.0570 BFGS: 9955 14:38:02 -1370.266316 3.1092 BFGS: 9956 14:38:02 -1370.235056 3.0190 BFGS: 9957 14:38:03 -1370.269819 3.0872 BFGS: 9958 14:38:03 -1370.278789 3.0226 BFGS: 9959 14:38:03 -1370.243860 3.1835 BFGS: 9960 14:38:03 -1370.224613 3.0479 BFGS: 9961 14:38:03 -1370.250698 3.2715 BFGS: 9962 14:38:04 -1370.258666 3.2641 BFGS: 9963 14:38:04 -1370.278832 3.1842 BFGS: 9964 14:38:04 -1370.282646 3.1011 BFGS: 9965 14:38:04 -1370.253912 3.0017 BFGS: 9966 14:38:04 -1370.277812 2.9505 BFGS: 9967 14:38:05 -1370.230916 3.1967 BFGS: 9968 14:38:05 -1370.250338 3.2088 BFGS: 9969 14:38:05 -1370.266922 3.1050 BFGS: 9970 14:38:05 -1370.282637 3.1058 BFGS: 9971 14:38:05 -1370.254906 2.9494 BFGS: 9972 14:38:06 -1370.248055 3.2170 BFGS: 9973 14:38:06 -1370.257255 2.9977 BFGS: 9974 14:38:06 -1370.180921 3.3600 BFGS: 9975 14:38:06 -1370.249280 3.0613 BFGS: 9976 14:38:06 -1370.253876 3.1614 BFGS: 9977 14:38:07 -1370.225164 3.1400 BFGS: 9978 14:38:07 -1370.268115 3.1083 BFGS: 9979 14:38:07 -1370.121751 3.0487 BFGS: 9980 14:38:07 -1370.174582 2.8628 BFGS: 9981 14:38:07 -1370.261617 3.0678 BFGS: 9982 14:38:07 -1370.274366 2.9553 BFGS: 9983 14:38:08 -1370.268485 3.0614 BFGS: 9984 14:38:08 -1370.260877 2.9260 BFGS: 9985 14:38:08 -1370.274181 3.0615 BFGS: 9986 14:38:08 -1370.255191 2.9638 BFGS: 9987 14:38:08 -1370.264067 3.1453 BFGS: 9988 14:38:09 -1370.273933 3.0356 BFGS: 9989 14:38:09 -1370.242974 3.1181 BFGS: 9990 14:38:09 -1370.261789 3.0548 BFGS: 9991 14:38:09 -1370.271724 3.1413 BFGS: 9992 14:38:09 -1370.255134 2.9525 BFGS: 9993 14:38:10 -1370.259276 3.0908 BFGS: 9994 14:38:10 -1370.268968 2.9182 BFGS: 9995 14:38:10 -1370.161696 3.3677 BFGS: 9996 14:38:10 -1370.265397 3.0218 BFGS: 9997 14:38:10 -1370.265521 3.1799 BFGS: 9998 14:38:10 -1370.229659 3.1191 BFGS: 9999 14:38:11 -1370.253872 2.9532 BFGS: 10000 14:38:11 -1370.264356 2.9335 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.839092604250096 eV/Angstrom Maximum stress component: 0.15591796523645277 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[1.00000000e+00 9.61120465e-01 2.50000000e-01] [5.00000000e-01 4.61120465e-01 2.50000000e-01] [6.61007798e-15 3.88795347e-02 7.50000000e-01] [5.00000000e-01 5.38879535e-01 7.50000000e-01] [1.56019757e-01 1.21084968e-02 7.88887652e-01] [8.43980243e-01 1.21084968e-02 7.11112348e-01] [6.56019757e-01 5.12108497e-01 7.88887652e-01] [3.43980243e-01 5.12108497e-01 7.11112348e-01] [8.43980243e-01 9.87891503e-01 2.11112348e-01] [1.56019757e-01 9.87891503e-01 2.88887652e-01] [3.43980243e-01 4.87891503e-01 2.11112348e-01] [6.56019757e-01 4.87891503e-01 2.88887652e-01] [1.88740047e-01 3.02680343e-02 7.35125835e-01] [8.11259953e-01 3.02680343e-02 7.64874165e-01] [6.88740047e-01 5.30268034e-01 7.35125835e-01] [3.11259953e-01 5.30268034e-01 7.64874165e-01] [8.11259953e-01 9.69731966e-01 2.64874165e-01] [1.88740047e-01 9.69731966e-01 2.35125835e-01] [3.11259953e-01 4.69731966e-01 2.64874165e-01] [6.88740047e-01 4.69731966e-01 2.35125835e-01] [1.94551253e-01 7.15161591e-01 7.46872924e-01] [8.05448747e-01 7.15161591e-01 7.53127076e-01] [6.94551253e-01 2.15161591e-01 7.46872924e-01] [3.05448747e-01 2.15161591e-01 7.53127076e-01] [8.05448747e-01 2.84838409e-01 2.53127076e-01] [1.94551253e-01 2.84838409e-01 2.46872924e-01] [3.05448747e-01 7.84838409e-01 2.53127076e-01] [6.94551253e-01 7.84838409e-01 2.46872924e-01] [2.46978794e-01 8.08876496e-01 8.61687917e-01] [7.53021206e-01 8.08876496e-01 6.38312083e-01] [7.46978794e-01 3.08876496e-01 8.61687917e-01] [2.53021206e-01 3.08876496e-01 6.38312083e-01] [7.53021206e-01 1.91123504e-01 1.38312083e-01] [2.46978794e-01 1.91123504e-01 3.61687917e-01] [2.53021206e-01 6.91123504e-01 1.38312083e-01] [7.46978794e-01 6.91123504e-01 3.61687917e-01] [3.02794542e-01 9.04976093e-01 8.23064154e-01] [6.97205458e-01 9.04976093e-01 6.76935846e-01] [8.02794542e-01 4.04976093e-01 8.23064154e-01] [1.97205458e-01 4.04976093e-01 6.76935846e-01] [6.97205458e-01 9.50239070e-02 1.76935846e-01] [3.02794542e-01 9.50239070e-02 3.23064154e-01] [1.97205458e-01 5.95023907e-01 1.76935846e-01] [8.02794542e-01 5.95023907e-01 3.23064154e-01] [4.07443703e-01 7.50772099e-01 9.06096882e-01] [5.92556297e-01 7.50772099e-01 5.93903118e-01] [9.07443703e-01 2.50772099e-01 9.06096882e-01] [9.25562968e-02 2.50772099e-01 5.93903118e-01] [5.92556297e-01 2.49227901e-01 9.39031183e-02] [4.07443703e-01 2.49227901e-01 4.06096882e-01] [9.25562968e-02 7.49227901e-01 9.39031183e-02] [9.07443703e-01 7.49227901e-01 4.06096882e-01] [8.35043471e-02 1.85731863e-01 6.54805959e-01] [9.16495653e-01 1.85731863e-01 8.45194041e-01] [5.83504347e-01 6.85731863e-01 6.54805959e-01] [4.16495653e-01 6.85731863e-01 8.45194041e-01] [9.16495653e-01 8.14268137e-01 3.45194041e-01] [8.35043471e-02 8.14268137e-01 1.54805959e-01] [4.16495653e-01 3.14268137e-01 3.45194041e-01] [5.83504347e-01 3.14268137e-01 1.54805959e-01] [8.86944169e-01 9.84062739e-01 6.61691818e-01] [1.13055831e-01 9.84062739e-01 8.38308182e-01] [3.86944169e-01 4.84062739e-01 6.61691818e-01] [6.13055831e-01 4.84062739e-01 8.38308182e-01] [1.13055831e-01 1.59372612e-02 3.38308182e-01] [8.86944169e-01 1.59372612e-02 1.61691818e-01] [6.13055831e-01 5.15937261e-01 3.38308182e-01] [3.86944169e-01 5.15937261e-01 1.61691818e-01] [3.70159383e-02 1.10728364e-01 6.99128992e-01] [9.62984062e-01 1.10728364e-01 8.00871008e-01] [5.37015938e-01 6.10728364e-01 6.99128992e-01] [4.62984062e-01 6.10728364e-01 8.00871008e-01] [9.62984062e-01 8.89271636e-01 3.00871008e-01] [3.70159383e-02 8.89271636e-01 1.99128992e-01] [4.62984062e-01 3.89271636e-01 3.00871008e-01] [5.37015938e-01 3.89271636e-01 1.99128992e-01] [2.31456265e-01 7.33044955e-01 6.92676318e-01] [7.68543735e-01 7.33044955e-01 8.07323682e-01] [7.31456265e-01 2.33044955e-01 6.92676318e-01] [2.68543735e-01 2.33044955e-01 8.07323682e-01] [7.68543735e-01 2.66955045e-01 3.07323682e-01] [2.31456265e-01 2.66955045e-01 1.92676318e-01] [2.68543735e-01 7.66955045e-01 3.07323682e-01] [7.31456265e-01 7.66955045e-01 1.92676318e-01] [8.36050134e-01 3.77128867e-01 7.72198428e-01] [1.63949866e-01 3.77128867e-01 7.27801572e-01] [3.36050134e-01 8.77128867e-01 7.72198428e-01] [6.63949866e-01 8.77128867e-01 7.27801572e-01] [1.63949866e-01 6.22871133e-01 2.27801572e-01] [8.36050134e-01 6.22871133e-01 2.72198428e-01] [6.63949866e-01 1.22871133e-01 2.27801572e-01] [3.36050134e-01 1.22871133e-01 2.72198428e-01] [7.84528224e-01 9.37230777e-01 3.27021105e-01] [2.15471776e-01 9.37230777e-01 1.72978895e-01] [2.84528224e-01 4.37230777e-01 3.27021105e-01] [7.15471776e-01 4.37230777e-01 1.72978895e-01] [2.15471776e-01 6.27692234e-02 6.72978895e-01] [7.84528224e-01 6.27692234e-02 8.27021105e-01] [7.15471776e-01 5.62769223e-01 6.72978895e-01] [2.84528224e-01 5.62769223e-01 8.27021105e-01] [1.00000000e+00 4.62798664e-01 2.50000000e-01] [5.00000000e-01 9.62798664e-01 2.50000000e-01] [6.41972650e-15 5.37201336e-01 7.50000000e-01] [5.00000000e-01 3.72013361e-02 7.50000000e-01] [3.27088693e-01 2.98676070e-01 9.42228012e-01] [6.72911307e-01 2.98676070e-01 5.57771988e-01] [8.27088693e-01 7.98676070e-01 9.42228012e-01] [1.72911307e-01 7.98676070e-01 5.57771988e-01] [6.72911307e-01 7.01323930e-01 5.77719876e-02] [3.27088693e-01 7.01323930e-01 4.42228012e-01] [1.72911307e-01 2.01323930e-01 5.77719876e-02] [8.27088693e-01 2.01323930e-01 4.42228012e-01] [9.53388629e-01 6.99829247e-01 5.93338155e-01] [4.66113711e-02 6.99829247e-01 9.06661845e-01] [4.53388629e-01 1.99829247e-01 5.93338155e-01] [5.46611371e-01 1.99829247e-01 9.06661845e-01] [4.66113711e-02 3.00170753e-01 4.06661845e-01] [9.53388629e-01 3.00170753e-01 9.33381547e-02] [5.46611371e-01 8.00170753e-01 4.06661845e-01] [4.53388629e-01 8.00170753e-01 9.33381547e-02]] cellpar = Cell([[9.12550944162587, -1.2078032227217705e-16, -0.7045515428877573], [-7.88699158439237e-17, 3.3899059668270803, 7.603881309808064e-17], [-10.862871969611584, 2.4689920018424943e-16, 12.991193041600173]]) forces = [[ 8.37712731e-19 -3.60057108e-02 -8.07642319e-19] [ 8.37712730e-19 -3.60057108e-02 -8.07642319e-19] [-8.37712731e-19 3.60057108e-02 8.07642319e-19] [-8.37712731e-19 3.60057108e-02 8.07642319e-19] [ 3.57382919e+00 3.09397414e+00 -1.13166057e+00] [-3.57382919e+00 3.09397414e+00 1.13166057e+00] [ 3.57382919e+00 3.09397414e+00 -1.13166057e+00] [-3.57382919e+00 3.09397414e+00 1.13166057e+00] [-3.57382919e+00 -3.09397414e+00 1.13166057e+00] [ 3.57382919e+00 -3.09397414e+00 -1.13166057e+00] [-3.57382919e+00 -3.09397414e+00 1.13166057e+00] [ 3.57382919e+00 -3.09397414e+00 -1.13166057e+00] [ 3.74698239e+00 1.04664492e-01 -1.65021765e+00] [-3.74698239e+00 1.04664492e-01 1.65021765e+00] [ 3.74698239e+00 1.04664492e-01 -1.65021765e+00] [-3.74698239e+00 1.04664492e-01 1.65021765e+00] [-3.74698239e+00 -1.04664492e-01 1.65021765e+00] [ 3.74698239e+00 -1.04664492e-01 -1.65021765e+00] [-3.74698239e+00 -1.04664492e-01 1.65021765e+00] [ 3.74698239e+00 -1.04664492e-01 -1.65021765e+00] [-1.06231539e-01 -6.93925748e-01 -2.71650701e-01] [ 1.06231539e-01 -6.93925748e-01 2.71650701e-01] [-1.06231539e-01 -6.93925748e-01 -2.71650701e-01] [ 1.06231539e-01 -6.93925748e-01 2.71650701e-01] [ 1.06231539e-01 6.93925748e-01 2.71650701e-01] [-1.06231539e-01 6.93925748e-01 -2.71650701e-01] [ 1.06231539e-01 6.93925748e-01 2.71650701e-01] [-1.06231539e-01 6.93925748e-01 -2.71650701e-01] [-1.51681881e+00 -1.57717182e+00 -1.23549462e-01] [ 1.51681881e+00 -1.57717182e+00 1.23549462e-01] [-1.51681881e+00 -1.57717182e+00 -1.23549462e-01] [ 1.51681881e+00 -1.57717182e+00 1.23549462e-01] [ 1.51681881e+00 1.57717182e+00 1.23549462e-01] [-1.51681881e+00 1.57717182e+00 -1.23549462e-01] [ 1.51681881e+00 1.57717182e+00 1.23549462e-01] [-1.51681881e+00 1.57717182e+00 -1.23549462e-01] [-1.98416707e+00 -2.64000020e+00 6.66413578e-01] [ 1.98416707e+00 -2.64000020e+00 -6.66413578e-01] [-1.98416707e+00 -2.64000020e+00 6.66413578e-01] [ 1.98416707e+00 -2.64000020e+00 -6.66413578e-01] [ 1.98416707e+00 2.64000020e+00 -6.66413578e-01] [-1.98416707e+00 2.64000020e+00 6.66413578e-01] [ 1.98416707e+00 2.64000020e+00 -6.66413578e-01] [-1.98416707e+00 2.64000020e+00 6.66413578e-01] [ 8.99234754e-01 -1.03632587e+00 1.17546689e+00] [-8.99234754e-01 -1.03632587e+00 -1.17546689e+00] [ 8.99234754e-01 -1.03632587e+00 1.17546689e+00] [-8.99234754e-01 -1.03632587e+00 -1.17546689e+00] [-8.99234754e-01 1.03632587e+00 -1.17546689e+00] [ 8.99234754e-01 1.03632587e+00 1.17546689e+00] [-8.99234754e-01 1.03632587e+00 -1.17546689e+00] [ 8.99234754e-01 1.03632587e+00 1.17546689e+00] [-4.39092064e+00 2.55226043e+00 -2.49308313e+00] [ 4.39092064e+00 2.55226043e+00 2.49308313e+00] [-4.39092064e+00 2.55226043e+00 -2.49308313e+00] [ 4.39092064e+00 2.55226043e+00 2.49308313e+00] [ 4.39092064e+00 -2.55226043e+00 2.49308313e+00] [-4.39092064e+00 -2.55226043e+00 -2.49308313e+00] [ 4.39092064e+00 -2.55226043e+00 2.49308313e+00] [-4.39092064e+00 -2.55226043e+00 -2.49308313e+00] [-9.45311081e-01 -1.74928994e+00 -1.11399153e+00] [ 9.45311081e-01 -1.74928994e+00 1.11399153e+00] [-9.45311081e-01 -1.74928994e+00 -1.11399153e+00] [ 9.45311081e-01 -1.74928994e+00 1.11399153e+00] [ 9.45311081e-01 1.74928994e+00 1.11399153e+00] [-9.45311081e-01 1.74928994e+00 -1.11399153e+00] [ 9.45311081e-01 1.74928994e+00 1.11399153e+00] [-9.45311081e-01 1.74928994e+00 -1.11399153e+00] [ 3.74743051e-01 -2.12922033e+00 -5.85194551e-01] [-3.74743051e-01 -2.12922033e+00 5.85194551e-01] [ 3.74743051e-01 -2.12922033e+00 -5.85194551e-01] [-3.74743051e-01 -2.12922033e+00 5.85194551e-01] [-3.74743051e-01 2.12922033e+00 5.85194551e-01] [ 3.74743051e-01 2.12922033e+00 -5.85194551e-01] [-3.74743051e-01 2.12922033e+00 5.85194551e-01] [ 3.74743051e-01 2.12922033e+00 -5.85194551e-01] [ 3.25562815e+00 4.89129119e-01 7.04722304e-01] [-3.25562815e+00 4.89129119e-01 -7.04722304e-01] [ 3.25562815e+00 4.89129119e-01 7.04722304e-01] [-3.25562815e+00 4.89129119e-01 -7.04722304e-01] [-3.25562815e+00 -4.89129119e-01 -7.04722304e-01] [ 3.25562815e+00 -4.89129119e-01 7.04722304e-01] [-3.25562815e+00 -4.89129119e-01 -7.04722304e-01] [ 3.25562815e+00 -4.89129119e-01 7.04722304e-01] [-1.72997498e+00 9.12753887e-01 -7.02961106e-01] [ 1.72997498e+00 9.12753887e-01 7.02961106e-01] [-1.72997498e+00 9.12753887e-01 -7.02961106e-01] [ 1.72997498e+00 9.12753887e-01 7.02961106e-01] [ 1.72997498e+00 -9.12753887e-01 7.02961106e-01] [-1.72997498e+00 -9.12753887e-01 -7.02961106e-01] [ 1.72997498e+00 -9.12753887e-01 7.02961106e-01] [-1.72997498e+00 -9.12753887e-01 -7.02961106e-01] [ 8.37782658e-01 -7.22024668e-01 -1.76557749e+00] [-8.37782658e-01 -7.22024668e-01 1.76557749e+00] [ 8.37782658e-01 -7.22024668e-01 -1.76557749e+00] [-8.37782658e-01 -7.22024668e-01 1.76557749e+00] [-8.37782658e-01 7.22024668e-01 1.76557749e+00] [ 8.37782658e-01 7.22024668e-01 -1.76557749e+00] [-8.37782658e-01 7.22024668e-01 1.76557749e+00] [ 8.37782658e-01 7.22024668e-01 -1.76557749e+00] [-1.12148943e-16 4.82027102e+00 1.08123261e-16] [-1.12148943e-16 4.82027102e+00 1.08123261e-16] [ 1.12148943e-16 -4.82027102e+00 -1.08123261e-16] [ 1.12148943e-16 -4.82027102e+00 -1.08123261e-16] [ 1.44031975e+00 -2.73795566e+00 -4.96928742e-01] [-1.44031975e+00 -2.73795566e+00 4.96928742e-01] [ 1.44031975e+00 -2.73795566e+00 -4.96928742e-01] [-1.44031975e+00 -2.73795566e+00 4.96928742e-01] [-1.44031975e+00 2.73795566e+00 4.96928742e-01] [ 1.44031975e+00 2.73795566e+00 -4.96928742e-01] [-1.44031975e+00 2.73795566e+00 4.96928742e-01] [ 1.44031975e+00 2.73795566e+00 -4.96928742e-01] [-2.63665605e+00 4.83909260e+00 -1.58872518e+00] [ 2.63665605e+00 4.83909260e+00 1.58872518e+00] [-2.63665605e+00 4.83909260e+00 -1.58872518e+00] [ 2.63665605e+00 4.83909260e+00 1.58872518e+00] [ 2.63665605e+00 -4.83909260e+00 1.58872518e+00] [-2.63665605e+00 -4.83909260e+00 -1.58872518e+00] [ 2.63665605e+00 -4.83909260e+00 1.58872518e+00] [-2.63665605e+00 -4.83909260e+00 -1.58872518e+00]] stress = [-1.55917965e-01 -5.99904714e-02 -1.35406425e-01 1.58055820e-18 5.37510783e-04 -3.50447058e-18] energy per atom = -11.41886963367429 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0