element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP44_156_8a7b7c_8a7b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7985', '17.97112', '0.079532896', '0.21590691', '0.352232', '0.48860737', '0.98858792', '0.62500134', '0.89768973', '0.7613785', '0.95451806', '0.86361224', '0.72729417', '0.59090478', '0.45452301', '0.31817164', '0.18181983', '0.04546778', '0.17047616', '0.30679985', '0.44317541', '0.57953416', '0.03411942', '0.85227968', '0.71590858', '0.99999737', '0.81818633', '0.13638844', '0.68182339', '0.27271773', '0.5454758', '0.40909844', '0.12500117', '0.80680928', '0.26137567', '0.39769993', '0.53409419', '0.94320428', '0.67047665', '0.49999858', '0.36360354', '0.63639441', '0.22729601', '0.090902862', '0.77271946', '0.90909504'] Parameter values for parameter set 1: ['3.7984', '17.971146', '0.079534534', '0.2159069', '0.35223443', '0.48860857', '0.98858791', '0.62500126', '0.85227551', '0.76135312', '0.95451666', '0.81819431', '0.72728925', '0.59090437', '0.45452349', '0.31816953', '0.18182113', '0.045465906', '0.17047368', '0.30679993', '0.4431746', '0.5795364', '0.89771125', '0.034120064', '0.71590918', '0.86362524', '0.99999783', '0.13638702', '0.68182443', '0.2727193', '0.54547338', '0.40909751', '0.12500066', '0.80683452', '0.26137363', '0.39770056', '0.53409364', '0.94317819', '0.67047489', '0.49999713', '0.36360365', '0.63639221', '0.22729561', '0.090902791', '0.7727228', '0.90909303'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.0795329 ] [0. 0. 0.21590691] [0. 0. 0.352232 ] [0. 0. 0.48860737] [0. 0. 0.98858792] [0. 0. 0.62500134] [0. 0. 0.89768973] [0. 0. 0.7613785 ] [0.33333333 0.66666667 0.17047616] [0.33333333 0.66666667 0.30679985] [0.33333333 0.66666667 0.44317541] [0.33333333 0.66666667 0.57953416] [0.33333333 0.66666667 0.03411942] [0.33333333 0.66666667 0.85227968] [0.33333333 0.66666667 0.71590858] [0.66666667 0.33333333 0.12500117] [0.66666667 0.33333333 0.80680928] [0.66666667 0.33333333 0.26137567] [0.66666667 0.33333333 0.39769993] [0.66666667 0.33333333 0.53409419] [0.66666667 0.33333333 0.94320428] [0.66666667 0.33333333 0.67047665] [0. 0. 0.95451806] [0. 0. 0.86361224] [0. 0. 0.72729417] [0. 0. 0.59090478] [0. 0. 0.45452301] [0. 0. 0.31817164] [0. 0. 0.18181983] [0. 0. 0.04546778] [0.33333333 0.66666667 0.99999737] [0.33333333 0.66666667 0.81818633] [0.33333333 0.66666667 0.13638844] [0.33333333 0.66666667 0.68182339] [0.33333333 0.66666667 0.27271773] [0.33333333 0.66666667 0.5454758 ] [0.33333333 0.66666667 0.40909844] [0.66666667 0.33333333 0.49999858] [0.66666667 0.33333333 0.36360354] [0.66666667 0.33333333 0.63639441] [0.66666667 0.33333333 0.22729601] [0.66666667 0.33333333 0.09090286] [0.66666667 0.33333333 0.77271946] [0.66666667 0.33333333 0.90909504]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 68.2633]] ========================================= Step Time Energy fmax BFGS: 0 16:24:49 -127.797390 3.2183 BFGS: 1 16:24:49 -128.238703 3.2068 BFGS: 2 16:24:49 -128.716834 3.1938 BFGS: 3 16:24:49 -129.192971 3.1800 BFGS: 4 16:24:49 -129.667009 3.1656 BFGS: 5 16:24:49 -130.138839 3.1505 BFGS: 6 16:24:49 -130.608350 3.1347 BFGS: 7 16:24:49 -131.075428 3.1181 BFGS: 8 16:24:50 -131.539959 3.1007 BFGS: 9 16:24:50 -132.001822 3.0825 BFGS: 10 16:24:50 -132.460898 3.0636 BFGS: 11 16:24:50 -132.917062 3.0438 BFGS: 12 16:24:50 -133.370188 3.0231 BFGS: 13 16:24:50 -133.820147 3.0016 BFGS: 14 16:24:50 -134.269070 3.0029 BFGS: 15 16:24:50 -134.716193 2.9798 BFGS: 16 16:24:50 -135.159770 2.9557 BFGS: 17 16:24:50 -135.599698 2.9317 BFGS: 18 16:24:50 -136.035766 2.9059 BFGS: 19 16:24:50 -136.467847 2.8789 BFGS: 20 16:24:50 -136.895792 2.8510 BFGS: 21 16:24:50 -137.319452 2.8220 BFGS: 22 16:24:50 -137.738670 2.7919 BFGS: 23 16:24:50 -138.153284 2.7607 BFGS: 24 16:24:50 -138.563132 2.7284 BFGS: 25 16:24:50 -138.968043 2.6949 BFGS: 26 16:24:50 -139.367846 2.6603 BFGS: 27 16:24:50 -139.762364 2.6245 BFGS: 28 16:24:50 -140.151416 2.5874 BFGS: 29 16:24:51 -140.534817 2.5492 BFGS: 30 16:24:51 -140.912379 2.5096 BFGS: 31 16:24:51 -141.283908 2.4688 BFGS: 32 16:24:51 -141.649207 2.4266 BFGS: 33 16:24:51 -142.008075 2.3830 BFGS: 34 16:24:51 -142.360309 2.3382 BFGS: 35 16:24:51 -142.705702 2.2919 BFGS: 36 16:24:51 -143.044030 2.2441 BFGS: 37 16:24:51 -143.375074 2.1948 BFGS: 38 16:24:51 -143.698609 2.1439 BFGS: 39 16:24:51 -144.014404 2.0916 BFGS: 40 16:24:51 -144.322224 2.0376 BFGS: 41 16:24:51 -144.621830 1.9820 BFGS: 42 16:24:51 -144.912975 1.9248 BFGS: 43 16:24:51 -145.195409 1.8659 BFGS: 44 16:24:51 -145.468876 1.8052 BFGS: 45 16:24:51 -145.733115 1.7428 BFGS: 46 16:24:51 -145.987928 1.6792 BFGS: 47 16:24:51 -146.232994 1.6132 BFGS: 48 16:24:52 -146.468007 1.5453 BFGS: 49 16:24:52 -146.692687 1.4754 BFGS: 50 16:24:52 -146.906743 1.4036 BFGS: 51 16:24:52 -147.109880 1.3298 BFGS: 52 16:24:52 -147.301793 1.2539 BFGS: 53 16:24:52 -147.482175 1.1759 BFGS: 54 16:24:52 -147.650708 1.0958 BFGS: 55 16:24:52 -147.807073 1.0135 BFGS: 56 16:24:52 -147.950939 0.9290 BFGS: 57 16:24:52 -148.081973 0.8423 BFGS: 58 16:24:52 -148.199840 0.7534 BFGS: 59 16:24:52 -148.304296 0.6625 BFGS: 60 16:24:52 -148.394881 0.5687 BFGS: 61 16:24:52 -148.471236 0.4724 BFGS: 62 16:24:52 -148.532998 0.3737 BFGS: 63 16:24:53 -148.579801 0.2725 BFGS: 64 16:24:53 -148.611282 0.1688 BFGS: 65 16:24:53 -148.627088 0.0626 BFGS: 66 16:24:53 -148.629017 0.0088 BFGS: 67 16:24:53 -148.629023 0.0099 BFGS: 68 16:24:53 -148.629064 0.0148 BFGS: 69 16:24:53 -148.629145 0.0218 BFGS: 70 16:24:53 -148.629376 0.0370 BFGS: 71 16:24:53 -148.629988 0.0686 BFGS: 72 16:24:53 -148.631406 0.1225 BFGS: 73 16:24:53 -148.632744 0.1816 BFGS: 74 16:24:53 -148.634298 0.2450 BFGS: 75 16:24:53 -148.636865 0.3129 BFGS: 76 16:24:53 -148.641560 0.3818 BFGS: 77 16:24:53 -148.649489 0.4484 BFGS: 78 16:24:54 -148.661674 0.5120 BFGS: 79 16:24:54 -148.678939 0.5709 BFGS: 80 16:24:54 -148.701700 0.6244 BFGS: 81 16:24:54 -148.729979 0.6714 BFGS: 82 16:24:54 -148.763384 0.7125 BFGS: 83 16:24:54 -148.801255 0.7476 BFGS: 84 16:24:54 -148.842760 0.7776 BFGS: 85 16:24:54 -148.887057 0.8037 BFGS: 86 16:24:54 -148.933251 0.8257 BFGS: 87 16:24:54 -148.980656 0.8453 BFGS: 88 16:24:54 -149.028841 0.8635 BFGS: 89 16:24:54 -149.077615 0.8815 BFGS: 90 16:24:54 -149.126929 0.8993 BFGS: 91 16:24:54 -149.176872 0.9165 BFGS: 92 16:24:54 -149.227691 0.9347 BFGS: 93 16:24:54 -149.279723 0.9537 BFGS: 94 16:24:54 -149.333530 0.9745 BFGS: 95 16:24:54 -149.389917 0.9967 BFGS: 96 16:24:54 -149.450088 1.0214 BFGS: 97 16:24:55 -149.515817 1.0498 BFGS: 98 16:24:55 -149.589743 1.0826 BFGS: 99 16:24:55 -149.675992 1.1217 BFGS: 100 16:24:55 -149.781149 1.1681 BFGS: 101 16:24:55 -149.916332 1.2253 BFGS: 102 16:24:55 -150.101797 1.3348 BFGS: 103 16:24:55 -150.375893 1.9133 BFGS: 104 16:24:55 -150.747759 2.6878 BFGS: 105 16:24:55 -151.177066 3.5193 BFGS: 106 16:24:55 -151.660643 4.3538 BFGS: 107 16:24:55 -152.193447 5.1466 BFGS: 108 16:24:55 -152.768122 5.8620 BFGS: 109 16:24:55 -153.376279 6.4770 BFGS: 110 16:24:55 -154.008307 6.9780 BFGS: 111 16:24:55 -154.655885 7.3596 BFGS: 112 16:24:55 -155.311675 7.6186 BFGS: 113 16:24:55 -155.969874 7.7489 BFGS: 114 16:24:55 -156.626363 7.7366 BFGS: 115 16:24:55 -157.280747 7.5559 BFGS: 116 16:24:56 -157.942023 7.1745 BFGS: 117 16:24:56 -158.620816 6.5162 BFGS: 118 16:24:56 -159.331704 5.5333 BFGS: 119 16:24:56 -160.090270 4.3121 BFGS: 120 16:24:56 -160.917687 4.6908 BFGS: 121 16:24:56 -161.837776 5.2626 BFGS: 122 16:24:56 -162.833664 5.8260 BFGS: 123 16:24:56 -163.761834 6.2544 BFGS: 124 16:24:56 -164.639129 6.5636 BFGS: 125 16:24:56 -165.460159 7.9063 BFGS: 126 16:24:56 -166.220052 9.0728 BFGS: 127 16:24:56 -166.926188 9.9822 BFGS: 128 16:24:56 -167.583201 10.6813 BFGS: 129 16:24:56 -168.196911 11.2194 BFGS: 130 16:24:56 -168.772602 11.6314 BFGS: 131 16:24:56 -169.315753 11.9428 BFGS: 132 16:24:56 -169.831032 12.1844 BFGS: 133 16:24:56 -170.324364 12.3547 BFGS: 134 16:24:56 -170.796693 12.4731 BFGS: 135 16:24:56 -171.251065 12.5493 BFGS: 136 16:24:56 -171.689625 12.5889 BFGS: 137 16:24:57 -172.113886 12.5980 BFGS: 138 16:24:57 -172.525163 12.5804 BFGS: 139 16:24:57 -172.924424 12.5392 BFGS: 140 16:24:57 -173.312261 12.4758 BFGS: 141 16:24:57 -173.688658 12.3947 BFGS: 142 16:24:57 -174.054475 12.2967 BFGS: 143 16:24:58 -174.410017 12.1803 BFGS: 144 16:24:58 -174.755756 12.0542 BFGS: 145 16:24:58 -175.091072 11.9040 BFGS: 146 16:24:58 -175.416645 11.7341 BFGS: 147 16:24:58 -175.732273 11.5461 BFGS: 148 16:24:58 -176.038474 11.3374 BFGS: 149 16:24:58 -176.334332 11.1100 BFGS: 150 16:24:58 -176.620074 10.8640 BFGS: 151 16:24:58 -176.896284 10.5919 BFGS: 152 16:24:58 -177.163354 10.3052 BFGS: 153 16:24:58 -177.421462 10.0010 BFGS: 154 16:24:58 -177.670663 9.6960 BFGS: 155 16:24:58 -177.912245 9.3770 BFGS: 156 16:24:58 -178.146409 9.0581 BFGS: 157 16:24:58 -178.373577 8.7447 BFGS: 158 16:24:59 -178.596696 8.4312 BFGS: 159 16:24:59 -178.814949 8.1257 BFGS: 160 16:24:59 -179.029982 7.8261 BFGS: 161 16:24:59 -179.242307 7.5377 BFGS: 162 16:24:59 -179.453675 7.2517 BFGS: 163 16:24:59 -179.665109 6.9732 BFGS: 164 16:24:59 -179.877598 6.6978 BFGS: 165 16:24:59 -180.091165 6.4224 BFGS: 166 16:24:59 -180.315155 6.1322 BFGS: 167 16:24:59 -180.566857 5.8065 BFGS: 168 16:24:59 -180.880393 5.4106 BFGS: 169 16:24:59 -181.335042 4.8864 BFGS: 170 16:25:00 -181.881737 4.3619 BFGS: 171 16:25:00 -182.460904 4.5108 BFGS: 172 16:25:00 -183.089102 5.2321 BFGS: 173 16:25:00 -183.764372 5.8672 BFGS: 174 16:25:00 -184.476685 6.3940 BFGS: 175 16:25:00 -185.215435 6.8060 BFGS: 176 16:25:00 -185.970447 7.1087 BFGS: 177 16:25:01 -186.732911 7.3137 BFGS: 178 16:25:01 -187.495290 7.4336 BFGS: 179 16:25:01 -188.250127 7.4803 BFGS: 180 16:25:01 -189.005574 7.4380 BFGS: 181 16:25:01 -189.760643 7.3046 BFGS: 182 16:25:01 -190.512123 7.0772 BFGS: 183 16:25:01 -191.256199 6.7551 BFGS: 184 16:25:01 -191.990147 6.3405 BFGS: 185 16:25:02 -192.713856 5.8383 BFGS: 186 16:25:02 -193.430951 5.2610 BFGS: 187 16:25:02 -194.129943 4.6328 BFGS: 188 16:25:02 -194.689140 4.1123 BFGS: 189 16:25:02 -195.163800 3.6971 BFGS: 190 16:25:02 -195.587450 3.3358 BFGS: 191 16:25:03 -195.982325 3.0228 BFGS: 192 16:25:03 -196.361813 2.7414 BFGS: 193 16:25:03 -196.737821 2.4712 BFGS: 194 16:25:03 -197.117490 2.3943 BFGS: 195 16:25:03 -197.509486 2.5819 BFGS: 196 16:25:03 -197.924294 2.7875 BFGS: 197 16:25:03 -198.374560 3.0180 BFGS: 198 16:25:03 -198.875752 3.2805 BFGS: 199 16:25:03 -199.446537 3.5819 BFGS: 200 16:25:03 -200.107467 3.9261 BFGS: 201 16:25:04 -200.880884 4.3142 BFGS: 202 16:25:04 -201.786149 4.7444 BFGS: 203 16:25:04 -202.835668 5.2006 BFGS: 204 16:25:04 -204.009210 5.6631 BFGS: 205 16:25:04 -205.328629 6.1204 BFGS: 206 16:25:05 -206.776737 6.5512 BFGS: 207 16:25:05 -208.273299 6.9212 BFGS: 208 16:25:05 -209.793644 7.2217 BFGS: 209 16:25:05 -211.355483 7.4555 BFGS: 210 16:25:05 -212.982677 7.6233 BFGS: 211 16:25:05 -214.699863 7.7218 BFGS: 212 16:25:05 -216.528524 7.7450 BFGS: 213 16:25:05 -218.485298 7.6862 BFGS: 214 16:25:05 -220.566775 7.5367 BFGS: 215 16:25:05 -222.572646 7.5779 BFGS: 216 16:25:06 -224.471878 7.9353 BFGS: 217 16:25:06 -226.250694 8.2961 BFGS: 218 16:25:06 -227.903379 8.6526 BFGS: 219 16:25:06 -229.433912 8.9957 BFGS: 220 16:25:06 -230.900663 9.3105 BFGS: 221 16:25:06 -232.677621 9.4400 BFGS: 222 16:25:06 -234.428352 9.5401 BFGS: 223 16:25:06 -236.136466 9.5833 BFGS: 224 16:25:07 -237.846589 9.5838 BFGS: 225 16:25:07 -239.592857 9.5484 BFGS: 226 16:25:07 -241.417803 9.4823 BFGS: 227 16:25:07 -243.369308 9.3947 BFGS: 228 16:25:07 -245.491815 9.2882 BFGS: 229 16:25:07 -247.784671 9.1615 BFGS: 230 16:25:07 -249.823297 9.0329 BFGS: 231 16:25:08 -251.681768 8.8962 BFGS: 232 16:25:08 -253.505490 8.7314 BFGS: 233 16:25:08 -255.251973 8.5468 BFGS: 234 16:25:08 -256.959810 8.3406 BFGS: 235 16:25:08 -258.698259 8.1161 BFGS: 236 16:25:08 -260.480972 7.8506 BFGS: 237 16:25:09 -262.506242 7.5483 BFGS: 238 16:25:09 -264.551619 7.7708 BFGS: 239 16:25:09 -266.722189 7.9105 BFGS: 240 16:25:09 -268.700879 7.9652 BFGS: 241 16:25:09 -270.944653 7.9732 BFGS: 242 16:25:09 -272.854516 7.9212 BFGS: 243 16:25:09 -275.107758 7.8364 BFGS: 244 16:25:09 -276.781623 7.7283 BFGS: 245 16:25:10 -278.528370 7.8797 BFGS: 246 16:25:10 -280.035645 8.0977 BFGS: 247 16:25:10 -281.515448 8.3101 BFGS: 248 16:25:10 -282.994183 8.5174 BFGS: 249 16:25:10 -284.578045 8.7560 BFGS: 250 16:25:10 -286.131775 8.9781 BFGS: 251 16:25:11 -287.659445 9.1820 BFGS: 252 16:25:11 -289.186133 9.3763 BFGS: 253 16:25:11 -290.779392 9.5841 BFGS: 254 16:25:11 -292.441252 9.8033 BFGS: 255 16:25:11 -294.143635 10.0257 BFGS: 256 16:25:11 -295.936696 10.3916 BFGS: 257 16:25:11 -297.784352 10.6229 BFGS: 258 16:25:12 -299.703620 10.7218 BFGS: 259 16:25:12 -301.617198 10.9059 BFGS: 260 16:25:12 -303.436402 11.0306 BFGS: 261 16:25:12 -305.059911 11.1019 BFGS: 262 16:25:12 -306.776442 11.0795 BFGS: 263 16:25:12 -307.959741 11.0753 BFGS: 264 16:25:12 -309.606879 10.8988 BFGS: 265 16:25:12 -310.668257 10.8301 BFGS: 266 16:25:13 -311.878222 10.6594 BFGS: 267 16:25:13 -312.889371 10.5335 BFGS: 268 16:25:13 -313.893705 10.3796 BFGS: 269 16:25:13 -314.837502 10.2362 BFGS: 270 16:25:13 -315.759037 10.0889 BFGS: 271 16:25:13 -316.657850 9.9437 BFGS: 272 16:25:13 -317.543533 9.7971 BFGS: 273 16:25:13 -318.422157 9.6466 BFGS: 274 16:25:14 -319.292045 9.4944 BFGS: 275 16:25:14 -320.153905 9.3402 BFGS: 276 16:25:14 -321.007870 9.1839 BFGS: 277 16:25:14 -321.851832 9.0243 BFGS: 278 16:25:14 -322.683592 8.8683 BFGS: 279 16:25:15 -323.503457 8.7122 BFGS: 280 16:25:15 -324.308759 8.5580 BFGS: 281 16:25:15 -325.091685 8.4123 BFGS: 282 16:25:15 -325.865254 8.2606 BFGS: 283 16:25:15 -326.614689 8.1200 BFGS: 284 16:25:15 -327.344807 7.9838 BFGS: 285 16:25:15 -328.053477 7.8549 BFGS: 286 16:25:15 -328.741805 7.7316 BFGS: 287 16:25:15 -329.406261 7.6214 BFGS: 288 16:25:15 -330.050983 7.5139 BFGS: 289 16:25:15 -330.671655 7.4193 BFGS: 290 16:25:16 -331.273548 7.3319 BFGS: 291 16:25:16 -331.854089 7.2547 BFGS: 292 16:25:16 -332.417261 7.1842 BFGS: 293 16:25:16 -332.960861 7.1261 BFGS: 294 16:25:16 -333.490326 7.0727 BFGS: 295 16:25:16 -334.003092 7.0311 BFGS: 296 16:25:16 -334.501801 6.9979 BFGS: 297 16:25:16 -334.987318 6.9731 BFGS: 298 16:25:16 -335.464913 6.9490 BFGS: 299 16:25:16 -335.933080 6.9318 BFGS: 300 16:25:16 -336.394259 6.9185 BFGS: 301 16:25:16 -336.848281 6.9112 BFGS: 302 16:25:16 -337.297136 6.9077 BFGS: 303 16:25:16 -337.740936 6.9085 BFGS: 304 16:25:16 -338.183135 6.9080 BFGS: 305 16:25:17 -338.622315 6.9108 BFGS: 306 16:25:17 -339.059047 6.9159 BFGS: 307 16:25:17 -339.496713 6.9174 BFGS: 308 16:25:17 -339.934406 6.9190 BFGS: 309 16:25:17 -340.372222 7.0216 BFGS: 310 16:25:17 -340.813231 7.1193 BFGS: 311 16:25:17 -341.253487 7.2153 BFGS: 312 16:25:17 -341.699257 7.3031 BFGS: 313 16:25:17 -342.147288 7.3860 BFGS: 314 16:25:17 -342.593880 7.4672 BFGS: 315 16:25:17 -343.051594 7.5336 BFGS: 316 16:25:17 -343.503387 7.6010 BFGS: 317 16:25:17 -343.968566 7.6506 BFGS: 318 16:25:17 -344.433294 7.6935 BFGS: 319 16:25:18 -344.904585 7.7224 BFGS: 320 16:25:18 -345.374588 7.7439 BFGS: 321 16:25:18 -345.846469 7.7538 BFGS: 322 16:25:18 -346.318092 7.7541 BFGS: 323 16:25:18 -346.789675 7.7442 BFGS: 324 16:25:18 -347.259169 7.7260 BFGS: 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16:28:03 -460.914669 0.2212 BFGS: 1697 16:28:03 -460.914689 0.2211 BFGS: 1698 16:28:03 -460.914709 0.2209 BFGS: 1699 16:28:04 -460.914730 0.2208 BFGS: 1700 16:28:04 -460.914750 0.2206 BFGS: 1701 16:28:04 -460.914770 0.2205 BFGS: 1702 16:28:04 -460.914790 0.2204 BFGS: 1703 16:28:04 -460.914811 0.2202 BFGS: 1704 16:28:04 -460.914831 0.2201 BFGS: 1705 16:28:04 -460.914851 0.2199 BFGS: 1706 16:28:04 -460.914871 0.2198 BFGS: 1707 16:28:05 -460.914891 0.2196 BFGS: 1708 16:28:05 -460.914912 0.2195 BFGS: 1709 16:28:05 -460.914932 0.2194 BFGS: 1710 16:28:05 -460.914952 0.2192 BFGS: 1711 16:28:05 -460.914972 0.2191 BFGS: 1712 16:28:05 -460.914992 0.2189 BFGS: 1713 16:28:05 -460.915012 0.2188 BFGS: 1714 16:28:06 -460.915032 0.2187 BFGS: 1715 16:28:06 -460.915053 0.2185 BFGS: 1716 16:28:06 -460.915073 0.2184 BFGS: 1717 16:28:06 -460.915093 0.2182 BFGS: 1718 16:28:06 -460.915113 0.2181 BFGS: 1719 16:28:06 -460.915133 0.2180 BFGS: 1720 16:28:06 -460.915153 0.2178 BFGS: 1721 16:28:06 -460.915173 0.2177 BFGS: 1722 16:28:06 -460.915193 0.2175 BFGS: 1723 16:28:06 -460.915213 0.2174 BFGS: 1724 16:28:06 -460.915233 0.2173 BFGS: 1725 16:28:06 -460.915253 0.2171 BFGS: 1726 16:28:06 -460.915273 0.2170 BFGS: 1727 16:28:07 -460.915293 0.2168 BFGS: 1728 16:28:07 -460.915313 0.2167 BFGS: 1729 16:28:07 -460.915333 0.2166 BFGS: 1730 16:28:07 -460.915353 0.2164 BFGS: 1731 16:28:07 -460.915373 0.2163 BFGS: 1732 16:28:07 -460.915393 0.2161 BFGS: 1733 16:28:07 -460.915412 0.2160 BFGS: 1734 16:28:07 -460.915432 0.2158 BFGS: 1735 16:28:07 -460.915452 0.2157 BFGS: 1736 16:28:07 -460.915472 0.2156 BFGS: 1737 16:28:08 -460.915492 0.2154 BFGS: 1738 16:28:08 -460.915512 0.2153 BFGS: 1739 16:28:08 -460.915531 0.2151 BFGS: 1740 16:28:08 -460.915551 0.2150 BFGS: 1741 16:28:08 -460.915571 0.2149 BFGS: 1742 16:28:08 -460.915591 0.2147 BFGS: 1743 16:28:08 -460.915611 0.2146 BFGS: 1744 16:28:08 -460.915630 0.2144 BFGS: 1745 16:28:09 -460.915650 0.2143 BFGS: 1746 16:28:09 -460.915670 0.2141 BFGS: 1747 16:28:09 -460.915689 0.2140 BFGS: 1748 16:28:09 -460.915709 0.2139 BFGS: 1749 16:28:09 -460.915729 0.2137 BFGS: 1750 16:28:09 -460.915748 0.2136 BFGS: 1751 16:28:10 -460.915768 0.2134 BFGS: 1752 16:28:10 -460.915788 0.2133 BFGS: 1753 16:28:10 -460.915807 0.2132 BFGS: 1754 16:28:10 -460.915827 0.2130 BFGS: 1755 16:28:10 -460.915847 0.2129 BFGS: 1756 16:28:10 -460.915866 0.2127 BFGS: 1757 16:28:11 -460.915886 0.2126 BFGS: 1758 16:28:11 -460.915905 0.2125 BFGS: 1759 16:28:11 -460.915925 0.2123 BFGS: 1760 16:28:11 -460.915944 0.2122 BFGS: 1761 16:28:11 -460.915964 0.2120 BFGS: 1762 16:28:11 -460.915984 0.2119 BFGS: 1763 16:28:11 -460.916003 0.2118 BFGS: 1764 16:28:12 -460.916023 0.2116 BFGS: 1765 16:28:12 -460.916042 0.2115 BFGS: 1766 16:28:12 -460.916062 0.2114 BFGS: 1767 16:28:12 -460.916081 0.2112 BFGS: 1768 16:28:12 -460.916101 0.2111 BFGS: 1769 16:28:12 -460.916120 0.2109 BFGS: 1770 16:28:12 -460.916140 0.2108 BFGS: 1771 16:28:12 -460.916159 0.2107 BFGS: 1772 16:28:12 -460.916179 0.2105 BFGS: 1773 16:28:12 -460.916198 0.2104 BFGS: 1774 16:28:13 -460.916217 0.2102 BFGS: 1775 16:28:13 -460.916237 0.2101 BFGS: 1776 16:28:13 -460.916256 0.2099 BFGS: 1777 16:28:13 -460.916275 0.2098 BFGS: 1778 16:28:13 -460.916295 0.2096 BFGS: 1779 16:28:13 -460.916314 0.2095 BFGS: 1780 16:28:13 -460.916333 0.2094 BFGS: 1781 16:28:13 -460.916353 0.2092 BFGS: 1782 16:28:13 -460.916372 0.2091 BFGS: 1783 16:28:13 -460.916391 0.2089 BFGS: 1784 16:28:14 -460.916410 0.2088 BFGS: 1785 16:28:14 -460.916430 0.2087 BFGS: 1786 16:28:14 -460.916449 0.2085 BFGS: 1787 16:28:14 -460.916469 0.2085 BFGS: 1788 16:28:14 -460.916511 0.2123 BFGS: 1789 16:28:14 -460.916530 0.2121 BFGS: 1790 16:28:14 -460.916549 0.2120 BFGS: 1791 16:28:14 -460.916569 0.2118 BFGS: 1792 16:28:14 -460.916588 0.2117 BFGS: 1793 16:28:14 -460.916607 0.2115 BFGS: 1794 16:28:14 -460.916626 0.2114 BFGS: 1795 16:28:15 -460.916645 0.2112 BFGS: 1796 16:28:15 -460.916664 0.2111 BFGS: 1797 16:28:15 -460.916683 0.2109 BFGS: 1798 16:28:15 -460.916702 0.2108 BFGS: 1799 16:28:15 -460.916721 0.2106 BFGS: 1800 16:28:15 -460.916740 0.2105 BFGS: 1801 16:28:15 -460.916759 0.2103 BFGS: 1802 16:28:15 -460.916778 0.2102 BFGS: 1803 16:28:15 -460.916797 0.2100 BFGS: 1804 16:28:15 -460.916816 0.2099 BFGS: 1805 16:28:16 -460.916835 0.2097 BFGS: 1806 16:28:16 -460.916854 0.2096 BFGS: 1807 16:28:16 -460.916873 0.2094 BFGS: 1808 16:28:16 -460.916892 0.2093 BFGS: 1809 16:28:16 -460.916911 0.2091 BFGS: 1810 16:28:16 -460.916930 0.2090 BFGS: 1811 16:28:16 -460.916949 0.2088 BFGS: 1812 16:28:16 -460.916967 0.2087 BFGS: 1813 16:28:16 -460.916986 0.2085 BFGS: 1814 16:28:16 -460.917005 0.2084 BFGS: 1815 16:28:16 -460.917024 0.2083 BFGS: 1816 16:28:17 -460.917043 0.2081 BFGS: 1817 16:28:17 -460.917061 0.2080 BFGS: 1818 16:28:17 -460.917080 0.2078 BFGS: 1819 16:28:17 -460.917099 0.2077 BFGS: 1820 16:28:17 -460.917118 0.2075 BFGS: 1821 16:28:17 -460.917136 0.2074 BFGS: 1822 16:28:17 -460.917155 0.2072 BFGS: 1823 16:28:17 -460.917174 0.2071 BFGS: 1824 16:28:17 -460.917192 0.2069 BFGS: 1825 16:28:17 -460.917211 0.2068 BFGS: 1826 16:28:18 -460.917230 0.2066 BFGS: 1827 16:28:18 -460.917248 0.2065 BFGS: 1828 16:28:18 -460.917267 0.2063 BFGS: 1829 16:28:18 -460.917285 0.2062 BFGS: 1830 16:28:18 -460.917304 0.2061 BFGS: 1831 16:28:18 -460.917323 0.2059 BFGS: 1832 16:28:18 -460.917341 0.2058 BFGS: 1833 16:28:18 -460.917360 0.2056 BFGS: 1834 16:28:18 -460.917378 0.2055 BFGS: 1835 16:28:18 -460.917397 0.2053 BFGS: 1836 16:28:19 -460.917415 0.2052 BFGS: 1837 16:28:19 -460.917434 0.2050 BFGS: 1838 16:28:19 -460.917452 0.2049 BFGS: 1839 16:28:19 -460.917471 0.2047 BFGS: 1840 16:28:19 -460.917489 0.2046 BFGS: 1841 16:28:19 -460.917507 0.2044 BFGS: 1842 16:28:19 -460.917526 0.2043 BFGS: 1843 16:28:19 -460.917544 0.2041 BFGS: 1844 16:28:19 -460.917563 0.2040 BFGS: 1845 16:28:19 -460.917581 0.2039 BFGS: 1846 16:28:20 -460.917599 0.2037 BFGS: 1847 16:28:20 -460.917618 0.2036 BFGS: 1848 16:28:20 -460.917636 0.2034 BFGS: 1849 16:28:20 -460.917654 0.2033 BFGS: 1850 16:28:20 -460.917672 0.2031 BFGS: 1851 16:28:20 -460.917691 0.2030 BFGS: 1852 16:28:20 -460.917709 0.2028 BFGS: 1853 16:28:20 -460.917727 0.2027 BFGS: 1854 16:28:20 -460.917745 0.2025 BFGS: 1855 16:28:20 -460.917764 0.2024 BFGS: 1856 16:28:20 -460.917782 0.2022 BFGS: 1857 16:28:20 -460.917800 0.2021 BFGS: 1858 16:28:20 -460.917818 0.2020 BFGS: 1859 16:28:20 -460.917836 0.2018 BFGS: 1860 16:28:20 -460.917855 0.2017 BFGS: 1861 16:28:21 -460.917873 0.2015 BFGS: 1862 16:28:21 -460.917891 0.2014 BFGS: 1863 16:28:21 -460.917909 0.2012 BFGS: 1864 16:28:21 -460.917927 0.2011 BFGS: 1865 16:28:21 -460.917945 0.2009 BFGS: 1866 16:28:21 -460.917963 0.2008 BFGS: 1867 16:28:21 -460.917981 0.2006 BFGS: 1868 16:28:21 -460.917999 0.2005 BFGS: 1869 16:28:21 -460.918017 0.2004 BFGS: 1870 16:28:21 -460.918035 0.2002 BFGS: 1871 16:28:21 -460.918053 0.2001 BFGS: 1872 16:28:22 -460.918071 0.1999 BFGS: 1873 16:28:22 -460.918089 0.1998 BFGS: 1874 16:28:22 -460.918107 0.1996 BFGS: 1875 16:28:22 -460.918125 0.1995 BFGS: 1876 16:28:22 -460.918143 0.1993 BFGS: 1877 16:28:22 -460.918161 0.1992 BFGS: 1878 16:28:22 -460.918179 0.1990 BFGS: 1879 16:28:23 -460.918196 0.1989 BFGS: 1880 16:28:23 -460.918214 0.1988 BFGS: 1881 16:28:23 -460.918232 0.1986 BFGS: 1882 16:28:23 -460.918250 0.1985 BFGS: 1883 16:28:23 -460.918268 0.1983 BFGS: 1884 16:28:23 -460.918286 0.1982 BFGS: 1885 16:28:23 -460.918303 0.1980 BFGS: 1886 16:28:23 -460.918321 0.1979 BFGS: 1887 16:28:24 -460.918339 0.1977 BFGS: 1888 16:28:24 -460.918357 0.1976 BFGS: 1889 16:28:24 -460.918375 0.1975 BFGS: 1890 16:28:24 -460.918392 0.1973 BFGS: 1891 16:28:24 -460.918410 0.1972 BFGS: 1892 16:28:24 -460.918428 0.1970 BFGS: 1893 16:28:24 -460.918445 0.1969 BFGS: 1894 16:28:24 -460.918463 0.1967 BFGS: 1895 16:28:25 -460.918481 0.1966 BFGS: 1896 16:28:25 -460.918498 0.1964 BFGS: 1897 16:28:25 -460.918516 0.1963 BFGS: 1898 16:28:25 -460.918534 0.1962 BFGS: 1899 16:28:25 -460.918551 0.1960 BFGS: 1900 16:28:25 -460.918569 0.1959 BFGS: 1901 16:28:26 -460.918587 0.1957 BFGS: 1902 16:28:26 -460.918604 0.1956 BFGS: 1903 16:28:26 -460.918622 0.1954 BFGS: 1904 16:28:26 -460.918639 0.1953 BFGS: 1905 16:28:26 -460.918657 0.1951 BFGS: 1906 16:28:26 -460.918674 0.1950 BFGS: 1907 16:28:26 -460.918692 0.1948 BFGS: 1908 16:28:26 -460.918709 0.1947 BFGS: 1909 16:28:27 -460.918727 0.1946 BFGS: 1910 16:28:27 -460.918744 0.1944 BFGS: 1911 16:28:27 -460.918762 0.1943 BFGS: 1912 16:28:27 -460.918779 0.1941 BFGS: 1913 16:28:27 -460.918797 0.1940 BFGS: 1914 16:28:27 -460.918814 0.1938 BFGS: 1915 16:28:27 -460.918832 0.1937 BFGS: 1916 16:28:27 -460.918849 0.1936 BFGS: 1917 16:28:27 -460.918867 0.1934 BFGS: 1918 16:28:28 -460.918884 0.1933 BFGS: 1919 16:28:28 -460.918901 0.1931 BFGS: 1920 16:28:28 -460.918919 0.1930 BFGS: 1921 16:28:28 -460.918936 0.1928 BFGS: 1922 16:28:28 -460.918953 0.1927 BFGS: 1923 16:28:28 -460.918971 0.1925 BFGS: 1924 16:28:28 -460.918988 0.1924 BFGS: 1925 16:28:29 -460.919005 0.1922 BFGS: 1926 16:28:29 -460.919023 0.1921 BFGS: 1927 16:28:29 -460.919040 0.1919 BFGS: 1928 16:28:29 -460.919057 0.1918 BFGS: 1929 16:28:29 -460.919074 0.1917 BFGS: 1930 16:28:29 -460.919092 0.1915 BFGS: 1931 16:28:29 -460.919109 0.1914 BFGS: 1932 16:28:29 -460.919126 0.1912 BFGS: 1933 16:28:29 -460.919143 0.1911 BFGS: 1934 16:28:30 -460.919160 0.1909 BFGS: 1935 16:28:30 -460.919177 0.1908 BFGS: 1936 16:28:30 -460.919195 0.1906 BFGS: 1937 16:28:30 -460.919212 0.1905 BFGS: 1938 16:28:30 -460.919229 0.1904 BFGS: 1939 16:28:30 -460.919246 0.1902 BFGS: 1940 16:28:30 -460.919263 0.1901 BFGS: 1941 16:28:30 -460.919280 0.1899 BFGS: 1942 16:28:31 -460.919297 0.1898 BFGS: 1943 16:28:31 -460.919314 0.1896 BFGS: 1944 16:28:31 -460.919331 0.1895 BFGS: 1945 16:28:31 -460.919348 0.1893 BFGS: 1946 16:28:31 -460.919365 0.1892 BFGS: 1947 16:28:31 -460.919382 0.1891 BFGS: 1948 16:28:31 -460.919399 0.1889 BFGS: 1949 16:28:31 -460.919416 0.1888 BFGS: 1950 16:28:31 -460.919433 0.1886 BFGS: 1951 16:28:31 -460.919450 0.1885 BFGS: 1952 16:28:31 -460.919467 0.1883 BFGS: 1953 16:28:32 -460.919484 0.1882 BFGS: 1954 16:28:32 -460.919501 0.1880 BFGS: 1955 16:28:32 -460.919518 0.1879 BFGS: 1956 16:28:32 -460.919535 0.1878 BFGS: 1957 16:28:32 -460.919551 0.1876 BFGS: 1958 16:28:32 -460.919568 0.1875 BFGS: 1959 16:28:32 -460.919585 0.1873 BFGS: 1960 16:28:32 -460.919602 0.1872 BFGS: 1961 16:28:32 -460.919619 0.1870 BFGS: 1962 16:28:32 -460.919635 0.1869 BFGS: 1963 16:28:33 -460.919652 0.1868 BFGS: 1964 16:28:33 -460.919669 0.1866 BFGS: 1965 16:28:33 -460.919686 0.1865 BFGS: 1966 16:28:33 -460.919703 0.1863 BFGS: 1967 16:28:33 -460.919719 0.1862 BFGS: 1968 16:28:33 -460.919736 0.1860 BFGS: 1969 16:28:33 -460.919753 0.1859 BFGS: 1970 16:28:33 -460.919770 0.1858 BFGS: 1971 16:28:33 -460.919786 0.1856 BFGS: 1972 16:28:34 -460.919803 0.1855 BFGS: 1973 16:28:34 -460.919820 0.1853 BFGS: 1974 16:28:34 -460.919836 0.1852 BFGS: 1975 16:28:34 -460.919853 0.1850 BFGS: 1976 16:28:34 -460.919870 0.1849 BFGS: 1977 16:28:34 -460.919886 0.1847 BFGS: 1978 16:28:34 -460.919903 0.1846 BFGS: 1979 16:28:34 -460.919919 0.1844 BFGS: 1980 16:28:34 -460.919936 0.1843 BFGS: 1981 16:28:34 -460.919953 0.1842 BFGS: 1982 16:28:35 -460.919969 0.1840 BFGS: 1983 16:28:35 -460.919986 0.1839 BFGS: 1984 16:28:35 -460.920002 0.1837 BFGS: 1985 16:28:35 -460.920019 0.1836 BFGS: 1986 16:28:35 -460.920035 0.1834 BFGS: 1987 16:28:35 -460.920052 0.1833 BFGS: 1988 16:28:35 -460.920068 0.1831 BFGS: 1989 16:28:35 -460.920085 0.1830 BFGS: 1990 16:28:35 -460.920101 0.1828 BFGS: 1991 16:28:35 -460.920118 0.1827 BFGS: 1992 16:28:35 -460.920134 0.1826 BFGS: 1993 16:28:35 -460.920151 0.1824 BFGS: 1994 16:28:35 -460.920167 0.1823 BFGS: 1995 16:28:36 -460.920183 0.1821 BFGS: 1996 16:28:36 -460.920200 0.1820 BFGS: 1997 16:28:36 -460.920216 0.1818 BFGS: 1998 16:28:36 -460.920232 0.1817 BFGS: 1999 16:28:36 -460.920249 0.1815 BFGS: 2000 16:28:36 -460.920265 0.1814 BFGS: 2001 16:28:36 -460.920281 0.1813 BFGS: 2002 16:28:36 -460.920298 0.1811 BFGS: 2003 16:28:36 -460.920314 0.1810 BFGS: 2004 16:28:37 -460.920330 0.1808 BFGS: 2005 16:28:37 -460.920346 0.1807 BFGS: 2006 16:28:37 -460.920363 0.1805 BFGS: 2007 16:28:37 -460.920379 0.1804 BFGS: 2008 16:28:37 -460.920395 0.1802 BFGS: 2009 16:28:37 -460.920411 0.1801 BFGS: 2010 16:28:37 -460.920427 0.1800 BFGS: 2011 16:28:37 -460.920444 0.1798 BFGS: 2012 16:28:37 -460.920460 0.1797 BFGS: 2013 16:28:37 -460.920476 0.1795 BFGS: 2014 16:28:37 -460.920492 0.1794 BFGS: 2015 16:28:37 -460.920508 0.1792 BFGS: 2016 16:28:37 -460.920524 0.1791 BFGS: 2017 16:28:37 -460.920540 0.1789 BFGS: 2018 16:28:37 -460.920557 0.1788 BFGS: 2019 16:28:37 -460.920573 0.1787 BFGS: 2020 16:28:38 -460.920589 0.1785 BFGS: 2021 16:28:38 -460.920605 0.1784 BFGS: 2022 16:28:38 -460.920621 0.1782 BFGS: 2023 16:28:38 -460.920637 0.1781 BFGS: 2024 16:28:38 -460.920653 0.1779 BFGS: 2025 16:28:38 -460.920669 0.1778 BFGS: 2026 16:28:38 -460.920685 0.1776 BFGS: 2027 16:28:38 -460.920701 0.1775 BFGS: 2028 16:28:38 -460.920717 0.1774 BFGS: 2029 16:28:38 -460.920733 0.1772 BFGS: 2030 16:28:38 -460.920748 0.1771 BFGS: 2031 16:28:38 -460.920764 0.1769 BFGS: 2032 16:28:38 -460.920780 0.1768 BFGS: 2033 16:28:38 -460.920796 0.1766 BFGS: 2034 16:28:38 -460.920812 0.1765 BFGS: 2035 16:28:38 -460.920828 0.1763 BFGS: 2036 16:28:39 -460.920844 0.1762 BFGS: 2037 16:28:39 -460.920860 0.1761 BFGS: 2038 16:28:39 -460.920875 0.1759 BFGS: 2039 16:28:39 -460.920891 0.1758 BFGS: 2040 16:28:39 -460.920907 0.1756 BFGS: 2041 16:28:39 -460.920923 0.1755 BFGS: 2042 16:28:39 -460.920939 0.1753 BFGS: 2043 16:28:39 -460.920954 0.1752 BFGS: 2044 16:28:39 -460.920970 0.1750 BFGS: 2045 16:28:39 -460.920986 0.1749 BFGS: 2046 16:28:39 -460.921002 0.1748 BFGS: 2047 16:28:39 -460.921017 0.1746 BFGS: 2048 16:28:39 -460.921033 0.1745 BFGS: 2049 16:28:39 -460.921049 0.1743 BFGS: 2050 16:28:39 -460.921064 0.1742 BFGS: 2051 16:28:40 -460.921080 0.1740 BFGS: 2052 16:28:40 -460.921096 0.1739 BFGS: 2053 16:28:40 -460.921111 0.1737 BFGS: 2054 16:28:40 -460.921127 0.1736 BFGS: 2055 16:28:40 -460.921142 0.1735 BFGS: 2056 16:28:40 -460.921158 0.1733 BFGS: 2057 16:28:40 -460.921174 0.1732 BFGS: 2058 16:28:40 -460.921189 0.1730 BFGS: 2059 16:28:40 -460.921205 0.1729 BFGS: 2060 16:28:40 -460.921220 0.1727 BFGS: 2061 16:28:40 -460.921236 0.1726 BFGS: 2062 16:28:40 -460.921251 0.1725 BFGS: 2063 16:28:40 -460.921267 0.1723 BFGS: 2064 16:28:40 -460.921282 0.1722 BFGS: 2065 16:28:40 -460.921298 0.1720 BFGS: 2066 16:28:40 -460.921313 0.1719 BFGS: 2067 16:28:40 -460.921329 0.1717 BFGS: 2068 16:28:41 -460.921344 0.1716 BFGS: 2069 16:28:41 -460.921360 0.1714 BFGS: 2070 16:28:41 -460.921375 0.1713 BFGS: 2071 16:28:41 -460.921391 0.1712 BFGS: 2072 16:28:41 -460.921406 0.1710 BFGS: 2073 16:28:41 -460.921422 0.1709 BFGS: 2074 16:28:41 -460.921437 0.1707 BFGS: 2075 16:28:41 -460.921452 0.1706 BFGS: 2076 16:28:41 -460.921468 0.1704 BFGS: 2077 16:28:41 -460.921483 0.1703 BFGS: 2078 16:28:41 -460.921498 0.1701 BFGS: 2079 16:28:41 -460.921514 0.1700 BFGS: 2080 16:28:41 -460.921529 0.1699 BFGS: 2081 16:28:42 -460.921544 0.1697 BFGS: 2082 16:28:42 -460.921560 0.1696 BFGS: 2083 16:28:42 -460.921575 0.1694 BFGS: 2084 16:28:42 -460.921590 0.1693 BFGS: 2085 16:28:42 -460.921605 0.1691 BFGS: 2086 16:28:42 -460.921621 0.1690 BFGS: 2087 16:28:42 -460.921636 0.1689 BFGS: 2088 16:28:42 -460.921651 0.1687 BFGS: 2089 16:28:42 -460.921666 0.1686 BFGS: 2090 16:28:42 -460.921682 0.1684 BFGS: 2091 16:28:42 -460.921697 0.1683 BFGS: 2092 16:28:43 -460.921712 0.1681 BFGS: 2093 16:28:43 -460.921727 0.1680 BFGS: 2094 16:28:43 -460.921742 0.1678 BFGS: 2095 16:28:43 -460.921757 0.1677 BFGS: 2096 16:28:43 -460.921772 0.1675 BFGS: 2097 16:28:43 -460.921787 0.1674 BFGS: 2098 16:28:43 -460.921803 0.1672 BFGS: 2099 16:28:43 -460.921818 0.1671 BFGS: 2100 16:28:43 -460.921833 0.1669 BFGS: 2101 16:28:44 -460.921848 0.1668 BFGS: 2102 16:28:44 -460.921863 0.1667 BFGS: 2103 16:28:44 -460.921878 0.1665 BFGS: 2104 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16:30:04 -460.929276 0.0621 BFGS: 2819 16:30:05 -460.929282 0.0620 BFGS: 2820 16:30:05 -460.929288 0.0618 BFGS: 2821 16:30:05 -460.929294 0.0617 BFGS: 2822 16:30:05 -460.929300 0.0616 BFGS: 2823 16:30:05 -460.929305 0.0614 BFGS: 2824 16:30:05 -460.929311 0.0613 BFGS: 2825 16:30:06 -460.929317 0.0612 BFGS: 2826 16:30:06 -460.929323 0.0611 BFGS: 2827 16:30:06 -460.929329 0.0609 BFGS: 2828 16:30:06 -460.929334 0.0608 BFGS: 2829 16:30:06 -460.929340 0.0607 BFGS: 2830 16:30:06 -460.929346 0.0605 BFGS: 2831 16:30:06 -460.929352 0.0604 BFGS: 2832 16:30:07 -460.929357 0.0603 BFGS: 2833 16:30:07 -460.929363 0.0602 BFGS: 2834 16:30:07 -460.929369 0.0600 BFGS: 2835 16:30:07 -460.929374 0.0599 BFGS: 2836 16:30:07 -460.929380 0.0598 BFGS: 2837 16:30:07 -460.929386 0.0596 BFGS: 2838 16:30:08 -460.929391 0.0595 BFGS: 2839 16:30:08 -460.929397 0.0594 BFGS: 2840 16:30:08 -460.929403 0.0592 BFGS: 2841 16:30:08 -460.929408 0.0591 BFGS: 2842 16:30:08 -460.929414 0.0590 BFGS: 2843 16:30:09 -460.929419 0.0588 BFGS: 2844 16:30:09 -460.929425 0.0587 BFGS: 2845 16:30:09 -460.929431 0.0586 BFGS: 2846 16:30:09 -460.929436 0.0585 BFGS: 2847 16:30:09 -460.929442 0.0583 BFGS: 2848 16:30:09 -460.929447 0.0582 BFGS: 2849 16:30:09 -460.929453 0.0581 BFGS: 2850 16:30:10 -460.929458 0.0579 BFGS: 2851 16:30:10 -460.929464 0.0578 BFGS: 2852 16:30:10 -460.929469 0.0577 BFGS: 2853 16:30:10 -460.929475 0.0575 BFGS: 2854 16:30:10 -460.929480 0.0574 BFGS: 2855 16:30:10 -460.929485 0.0573 BFGS: 2856 16:30:10 -460.929491 0.0572 BFGS: 2857 16:30:10 -460.929496 0.0570 BFGS: 2858 16:30:11 -460.929502 0.0569 BFGS: 2859 16:30:11 -460.929507 0.0568 BFGS: 2860 16:30:11 -460.929513 0.0566 BFGS: 2861 16:30:11 -460.929518 0.0565 BFGS: 2862 16:30:11 -460.929523 0.0563 BFGS: 2863 16:30:11 -460.929529 0.0562 BFGS: 2864 16:30:11 -460.929534 0.0560 BFGS: 2865 16:30:12 -460.929539 0.0559 BFGS: 2866 16:30:12 -460.929545 0.0558 BFGS: 2867 16:30:12 -460.929550 0.0556 BFGS: 2868 16:30:12 -460.929555 0.0555 BFGS: 2869 16:30:12 -460.929560 0.0553 BFGS: 2870 16:30:12 -460.929566 0.0552 BFGS: 2871 16:30:13 -460.929571 0.0551 BFGS: 2872 16:30:13 -460.929576 0.0549 BFGS: 2873 16:30:13 -460.929581 0.0548 BFGS: 2874 16:30:13 -460.929586 0.0546 BFGS: 2875 16:30:13 -460.929592 0.0545 BFGS: 2876 16:30:13 -460.929597 0.0543 BFGS: 2877 16:30:13 -460.929602 0.0542 BFGS: 2878 16:30:14 -460.929607 0.0541 BFGS: 2879 16:30:14 -460.929612 0.0539 BFGS: 2880 16:30:14 -460.929617 0.0538 BFGS: 2881 16:30:14 -460.929622 0.0536 BFGS: 2882 16:30:14 -460.929628 0.0535 BFGS: 2883 16:30:14 -460.929633 0.0533 BFGS: 2884 16:30:14 -460.929638 0.0532 BFGS: 2885 16:30:15 -460.929643 0.0530 BFGS: 2886 16:30:15 -460.929648 0.0529 BFGS: 2887 16:30:15 -460.929653 0.0527 BFGS: 2888 16:30:15 -460.929658 0.0526 BFGS: 2889 16:30:15 -460.929663 0.0524 BFGS: 2890 16:30:15 -460.929668 0.0523 BFGS: 2891 16:30:15 -460.929673 0.0521 BFGS: 2892 16:30:15 -460.929677 0.0519 BFGS: 2893 16:30:16 -460.929682 0.0518 BFGS: 2894 16:30:16 -460.929687 0.0516 BFGS: 2895 16:30:16 -460.929692 0.0515 BFGS: 2896 16:30:16 -460.929697 0.0513 BFGS: 2897 16:30:16 -460.929702 0.0512 BFGS: 2898 16:30:16 -460.929707 0.0510 BFGS: 2899 16:30:16 -460.929711 0.0508 BFGS: 2900 16:30:16 -460.929716 0.0507 BFGS: 2901 16:30:17 -460.929721 0.0505 BFGS: 2902 16:30:17 -460.929726 0.0504 BFGS: 2903 16:30:17 -460.929730 0.0502 BFGS: 2904 16:30:17 -460.929735 0.0501 BFGS: 2905 16:30:17 -460.929740 0.0499 BFGS: 2906 16:30:17 -460.929744 0.0497 BFGS: 2907 16:30:17 -460.929749 0.0496 BFGS: 2908 16:30:17 -460.929754 0.0494 BFGS: 2909 16:30:17 -460.929758 0.0492 BFGS: 2910 16:30:17 -460.929763 0.0491 BFGS: 2911 16:30:18 -460.929767 0.0489 BFGS: 2912 16:30:18 -460.929772 0.0487 BFGS: 2913 16:30:18 -460.929776 0.0486 BFGS: 2914 16:30:18 -460.929781 0.0484 BFGS: 2915 16:30:18 -460.929785 0.0482 BFGS: 2916 16:30:18 -460.929790 0.0481 BFGS: 2917 16:30:18 -460.929794 0.0479 BFGS: 2918 16:30:18 -460.929799 0.0477 BFGS: 2919 16:30:19 -460.929803 0.0476 BFGS: 2920 16:30:19 -460.929807 0.0474 BFGS: 2921 16:30:19 -460.929812 0.0472 BFGS: 2922 16:30:19 -460.929816 0.0471 BFGS: 2923 16:30:19 -460.929820 0.0469 BFGS: 2924 16:30:19 -460.929825 0.0467 BFGS: 2925 16:30:19 -460.929829 0.0465 BFGS: 2926 16:30:19 -460.929833 0.0464 BFGS: 2927 16:30:19 -460.929838 0.0462 BFGS: 2928 16:30:19 -460.929842 0.0460 BFGS: 2929 16:30:20 -460.929846 0.0458 BFGS: 2930 16:30:20 -460.929850 0.0457 BFGS: 2931 16:30:20 -460.929854 0.0455 BFGS: 2932 16:30:20 -460.929858 0.0453 BFGS: 2933 16:30:20 -460.929862 0.0451 BFGS: 2934 16:30:20 -460.929867 0.0450 BFGS: 2935 16:30:20 -460.929871 0.0448 BFGS: 2936 16:30:20 -460.929875 0.0446 BFGS: 2937 16:30:20 -460.929879 0.0444 BFGS: 2938 16:30:20 -460.929883 0.0443 BFGS: 2939 16:30:20 -460.929887 0.0441 BFGS: 2940 16:30:20 -460.929891 0.0439 BFGS: 2941 16:30:20 -460.929895 0.0438 BFGS: 2942 16:30:21 -460.929898 0.0436 BFGS: 2943 16:30:21 -460.929902 0.0434 BFGS: 2944 16:30:21 -460.929906 0.0432 BFGS: 2945 16:30:21 -460.929910 0.0430 BFGS: 2946 16:30:21 -460.929914 0.0429 BFGS: 2947 16:30:21 -460.929918 0.0427 BFGS: 2948 16:30:21 -460.929922 0.0425 BFGS: 2949 16:30:21 -460.929925 0.0423 BFGS: 2950 16:30:21 -460.929929 0.0422 BFGS: 2951 16:30:21 -460.929933 0.0420 BFGS: 2952 16:30:21 -460.929936 0.0418 BFGS: 2953 16:30:21 -460.929940 0.0416 BFGS: 2954 16:30:21 -460.929944 0.0414 BFGS: 2955 16:30:21 -460.929947 0.0413 BFGS: 2956 16:30:22 -460.929951 0.0411 BFGS: 2957 16:30:22 -460.929955 0.0409 BFGS: 2958 16:30:22 -460.929958 0.0407 BFGS: 2959 16:30:22 -460.929962 0.0405 BFGS: 2960 16:30:22 -460.929965 0.0404 BFGS: 2961 16:30:22 -460.929969 0.0402 BFGS: 2962 16:30:22 -460.929972 0.0400 BFGS: 2963 16:30:22 -460.929976 0.0398 BFGS: 2964 16:30:22 -460.929979 0.0396 BFGS: 2965 16:30:22 -460.929982 0.0395 BFGS: 2966 16:30:22 -460.929986 0.0393 BFGS: 2967 16:30:22 -460.929989 0.0391 BFGS: 2968 16:30:22 -460.929993 0.0389 BFGS: 2969 16:30:22 -460.929996 0.0387 BFGS: 2970 16:30:22 -460.929999 0.0386 BFGS: 2971 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0.0339 BFGS: 2997 16:30:25 -460.930080 0.0337 BFGS: 2998 16:30:26 -460.930082 0.0335 BFGS: 2999 16:30:26 -460.930085 0.0333 BFGS: 3000 16:30:26 -460.930088 0.0331 BFGS: 3001 16:30:26 -460.930090 0.0330 BFGS: 3002 16:30:26 -460.930093 0.0328 BFGS: 3003 16:30:26 -460.930095 0.0326 BFGS: 3004 16:30:26 -460.930098 0.0324 BFGS: 3005 16:30:26 -460.930101 0.0322 BFGS: 3006 16:30:26 -460.930103 0.0321 BFGS: 3007 16:30:27 -460.930106 0.0319 BFGS: 3008 16:30:27 -460.930108 0.0317 BFGS: 3009 16:30:27 -460.930110 0.0315 BFGS: 3010 16:30:27 -460.930113 0.0313 BFGS: 3011 16:30:27 -460.930115 0.0312 BFGS: 3012 16:30:27 -460.930118 0.0310 BFGS: 3013 16:30:27 -460.930120 0.0308 BFGS: 3014 16:30:27 -460.930122 0.0306 BFGS: 3015 16:30:28 -460.930125 0.0304 BFGS: 3016 16:30:28 -460.930127 0.0303 BFGS: 3017 16:30:28 -460.930129 0.0301 BFGS: 3018 16:30:28 -460.930132 0.0299 BFGS: 3019 16:30:28 -460.930134 0.0297 BFGS: 3020 16:30:28 -460.930136 0.0295 BFGS: 3021 16:30:28 -460.930138 0.0294 BFGS: 3022 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0.0279 BFGS: 3048 16:30:31 -460.930191 0.0279 BFGS: 3049 16:30:31 -460.930193 0.0279 BFGS: 3050 16:30:31 -460.930195 0.0280 BFGS: 3051 16:30:32 -460.930197 0.0282 BFGS: 3052 16:30:32 -460.930198 0.0283 BFGS: 3053 16:30:32 -460.930200 0.0285 BFGS: 3054 16:30:32 -460.930202 0.0286 BFGS: 3055 16:30:32 -460.930203 0.0288 BFGS: 3056 16:30:32 -460.930205 0.0290 BFGS: 3057 16:30:32 -460.930207 0.0291 BFGS: 3058 16:30:32 -460.930208 0.0293 BFGS: 3059 16:30:32 -460.930210 0.0294 BFGS: 3060 16:30:32 -460.930212 0.0296 BFGS: 3061 16:30:33 -460.930213 0.0297 BFGS: 3062 16:30:33 -460.930215 0.0299 BFGS: 3063 16:30:33 -460.930216 0.0300 BFGS: 3064 16:30:33 -460.930218 0.0301 BFGS: 3065 16:30:33 -460.930219 0.0303 BFGS: 3066 16:30:33 -460.930221 0.0304 BFGS: 3067 16:30:33 -460.930223 0.0306 BFGS: 3068 16:30:33 -460.930224 0.0307 BFGS: 3069 16:30:33 -460.930226 0.0309 BFGS: 3070 16:30:34 -460.930227 0.0310 BFGS: 3071 16:30:34 -460.930229 0.0312 BFGS: 3072 16:30:34 -460.930230 0.0313 BFGS: 3073 16:30:34 -460.930232 0.0314 BFGS: 3074 16:30:34 -460.930233 0.0316 BFGS: 3075 16:30:34 -460.930234 0.0317 BFGS: 3076 16:30:34 -460.930236 0.0319 BFGS: 3077 16:30:34 -460.930237 0.0320 BFGS: 3078 16:30:34 -460.930239 0.0321 BFGS: 3079 16:30:34 -460.930240 0.0323 BFGS: 3080 16:30:34 -460.930241 0.0324 BFGS: 3081 16:30:35 -460.930243 0.0326 BFGS: 3082 16:30:35 -460.930244 0.0327 BFGS: 3083 16:30:35 -460.930246 0.0328 BFGS: 3084 16:30:35 -460.930247 0.0330 BFGS: 3085 16:30:35 -460.930248 0.0331 BFGS: 3086 16:30:35 -460.930249 0.0333 BFGS: 3087 16:30:35 -460.930251 0.0334 BFGS: 3088 16:30:35 -460.930252 0.0336 BFGS: 3089 16:30:36 -460.930253 0.0337 BFGS: 3090 16:30:36 -460.930254 0.0338 BFGS: 3091 16:30:36 -460.930256 0.0340 BFGS: 3092 16:30:36 -460.930257 0.0341 BFGS: 3093 16:30:36 -460.930258 0.0343 BFGS: 3094 16:30:36 -460.930259 0.0344 BFGS: 3095 16:30:36 -460.930260 0.0345 BFGS: 3096 16:30:37 -460.930261 0.0347 BFGS: 3097 16:30:37 -460.930263 0.0348 BFGS: 3098 16:30:37 -460.930264 0.0350 BFGS: 3099 16:30:37 -460.930265 0.0351 BFGS: 3100 16:30:37 -460.930266 0.0352 BFGS: 3101 16:30:37 -460.930267 0.0354 BFGS: 3102 16:30:37 -460.930268 0.0355 BFGS: 3103 16:30:38 -460.930269 0.0357 BFGS: 3104 16:30:38 -460.930270 0.0358 BFGS: 3105 16:30:38 -460.930271 0.0359 BFGS: 3106 16:30:38 -460.930272 0.0361 BFGS: 3107 16:30:38 -460.930273 0.0362 BFGS: 3108 16:30:38 -460.930274 0.0363 BFGS: 3109 16:30:38 -460.930275 0.0365 BFGS: 3110 16:30:39 -460.930276 0.0366 BFGS: 3111 16:30:39 -460.930277 0.0367 BFGS: 3112 16:30:39 -460.930278 0.0369 BFGS: 3113 16:30:39 -460.930279 0.0370 BFGS: 3114 16:30:39 -460.930280 0.0371 BFGS: 3115 16:30:39 -460.930280 0.0373 BFGS: 3116 16:30:39 -460.930281 0.0374 BFGS: 3117 16:30:40 -460.930282 0.0375 BFGS: 3118 16:30:40 -460.930283 0.0377 BFGS: 3119 16:30:40 -460.930284 0.0378 BFGS: 3120 16:30:40 -460.930285 0.0379 BFGS: 3121 16:30:40 -460.930286 0.0381 BFGS: 3122 16:30:40 -460.930286 0.0382 BFGS: 3123 16:30:40 -460.930287 0.0383 BFGS: 3124 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0.0088 BFGS: 9780 16:38:59 -460.930639 0.0088 BFGS: 9781 16:39:00 -460.930639 0.0088 BFGS: 9782 16:39:00 -460.930639 0.0088 BFGS: 9783 16:39:00 -460.930639 0.0088 BFGS: 9784 16:39:00 -460.930639 0.0088 BFGS: 9785 16:39:00 -460.930639 0.0088 BFGS: 9786 16:39:00 -460.930639 0.0088 BFGS: 9787 16:39:00 -460.930639 0.0088 BFGS: 9788 16:39:00 -460.930639 0.0088 BFGS: 9789 16:39:00 -460.930639 0.0088 BFGS: 9790 16:39:00 -460.930639 0.0088 BFGS: 9791 16:39:00 -460.930639 0.0088 BFGS: 9792 16:39:00 -460.930639 0.0088 BFGS: 9793 16:39:00 -460.930639 0.0088 BFGS: 9794 16:39:00 -460.930639 0.0088 BFGS: 9795 16:39:00 -460.930639 0.0088 BFGS: 9796 16:39:00 -460.930639 0.0088 BFGS: 9797 16:39:00 -460.930639 0.0088 BFGS: 9798 16:39:00 -460.930639 0.0088 BFGS: 9799 16:39:00 -460.930639 0.0088 BFGS: 9800 16:39:00 -460.930639 0.0088 BFGS: 9801 16:39:01 -460.930639 0.0088 BFGS: 9802 16:39:01 -460.930639 0.0088 BFGS: 9803 16:39:01 -460.930639 0.0088 BFGS: 9804 16:39:01 -460.930639 0.0088 BFGS: 9805 16:39:01 -460.930639 0.0088 BFGS: 9806 16:39:01 -460.930639 0.0088 BFGS: 9807 16:39:01 -460.930639 0.0088 BFGS: 9808 16:39:01 -460.930639 0.0088 BFGS: 9809 16:39:01 -460.930639 0.0088 BFGS: 9810 16:39:01 -460.930639 0.0088 BFGS: 9811 16:39:01 -460.930639 0.0088 BFGS: 9812 16:39:01 -460.930639 0.0088 BFGS: 9813 16:39:01 -460.930639 0.0088 BFGS: 9814 16:39:01 -460.930639 0.0088 BFGS: 9815 16:39:01 -460.930639 0.0088 BFGS: 9816 16:39:01 -460.930639 0.0088 BFGS: 9817 16:39:01 -460.930639 0.0088 BFGS: 9818 16:39:01 -460.930639 0.0088 BFGS: 9819 16:39:01 -460.930639 0.0088 BFGS: 9820 16:39:02 -460.930639 0.0088 BFGS: 9821 16:39:02 -460.930639 0.0088 BFGS: 9822 16:39:02 -460.930639 0.0088 BFGS: 9823 16:39:02 -460.930639 0.0088 BFGS: 9824 16:39:02 -460.930639 0.0088 BFGS: 9825 16:39:02 -460.930639 0.0088 BFGS: 9826 16:39:02 -460.930639 0.0088 BFGS: 9827 16:39:02 -460.930639 0.0088 BFGS: 9828 16:39:02 -460.930639 0.0088 BFGS: 9829 16:39:02 -460.930639 0.0088 BFGS: 9830 16:39:02 -460.930639 0.0088 BFGS: 9831 16:39:02 -460.930639 0.0088 BFGS: 9832 16:39:02 -460.930639 0.0088 BFGS: 9833 16:39:02 -460.930639 0.0088 BFGS: 9834 16:39:02 -460.930639 0.0088 BFGS: 9835 16:39:02 -460.930639 0.0088 BFGS: 9836 16:39:02 -460.930639 0.0088 BFGS: 9837 16:39:02 -460.930639 0.0088 BFGS: 9838 16:39:02 -460.930639 0.0088 BFGS: 9839 16:39:03 -460.930639 0.0088 BFGS: 9840 16:39:03 -460.930639 0.0088 BFGS: 9841 16:39:03 -460.930639 0.0088 BFGS: 9842 16:39:03 -460.930639 0.0088 BFGS: 9843 16:39:03 -460.930639 0.0088 BFGS: 9844 16:39:03 -460.930639 0.0088 BFGS: 9845 16:39:03 -460.930639 0.0088 BFGS: 9846 16:39:03 -460.930639 0.0088 BFGS: 9847 16:39:03 -460.930639 0.0088 BFGS: 9848 16:39:03 -460.930639 0.0088 BFGS: 9849 16:39:03 -460.930639 0.0088 BFGS: 9850 16:39:03 -460.930639 0.0088 BFGS: 9851 16:39:03 -460.930639 0.0088 BFGS: 9852 16:39:03 -460.930639 0.0088 BFGS: 9853 16:39:03 -460.930639 0.0088 BFGS: 9854 16:39:03 -460.930639 0.0088 BFGS: 9855 16:39:03 -460.930639 0.0088 BFGS: 9856 16:39:03 -460.930639 0.0088 BFGS: 9857 16:39:03 -460.930639 0.0088 BFGS: 9858 16:39:03 -460.930639 0.0088 BFGS: 9859 16:39:04 -460.930639 0.0088 BFGS: 9860 16:39:04 -460.930639 0.0088 BFGS: 9861 16:39:04 -460.930639 0.0088 BFGS: 9862 16:39:04 -460.930639 0.0088 BFGS: 9863 16:39:04 -460.930639 0.0088 BFGS: 9864 16:39:04 -460.930639 0.0088 BFGS: 9865 16:39:04 -460.930639 0.0088 BFGS: 9866 16:39:04 -460.930639 0.0088 BFGS: 9867 16:39:04 -460.930639 0.0088 BFGS: 9868 16:39:04 -460.930639 0.0088 BFGS: 9869 16:39:04 -460.930639 0.0088 BFGS: 9870 16:39:04 -460.930639 0.0088 BFGS: 9871 16:39:04 -460.930639 0.0088 BFGS: 9872 16:39:04 -460.930639 0.0088 BFGS: 9873 16:39:04 -460.930639 0.0088 BFGS: 9874 16:39:04 -460.930639 0.0088 BFGS: 9875 16:39:04 -460.930639 0.0088 BFGS: 9876 16:39:04 -460.930639 0.0088 BFGS: 9877 16:39:04 -460.930639 0.0088 BFGS: 9878 16:39:05 -460.930639 0.0088 BFGS: 9879 16:39:05 -460.930639 0.0088 BFGS: 9880 16:39:05 -460.930639 0.0088 BFGS: 9881 16:39:05 -460.930639 0.0088 BFGS: 9882 16:39:05 -460.930639 0.0088 BFGS: 9883 16:39:05 -460.930639 0.0088 BFGS: 9884 16:39:05 -460.930639 0.0088 BFGS: 9885 16:39:05 -460.930639 0.0088 BFGS: 9886 16:39:05 -460.930639 0.0088 BFGS: 9887 16:39:05 -460.930639 0.0088 BFGS: 9888 16:39:05 -460.930639 0.0088 BFGS: 9889 16:39:05 -460.930639 0.0088 BFGS: 9890 16:39:05 -460.930639 0.0088 BFGS: 9891 16:39:05 -460.930639 0.0088 BFGS: 9892 16:39:05 -460.930639 0.0088 BFGS: 9893 16:39:05 -460.930639 0.0088 BFGS: 9894 16:39:05 -460.930639 0.0088 BFGS: 9895 16:39:05 -460.930639 0.0088 BFGS: 9896 16:39:05 -460.930639 0.0088 BFGS: 9897 16:39:06 -460.930639 0.0088 BFGS: 9898 16:39:06 -460.930639 0.0088 BFGS: 9899 16:39:06 -460.930639 0.0088 BFGS: 9900 16:39:06 -460.930639 0.0088 BFGS: 9901 16:39:06 -460.930639 0.0088 BFGS: 9902 16:39:06 -460.930639 0.0088 BFGS: 9903 16:39:06 -460.930639 0.0088 BFGS: 9904 16:39:06 -460.930639 0.0088 BFGS: 9905 16:39:06 -460.930639 0.0088 BFGS: 9906 16:39:06 -460.930639 0.0088 BFGS: 9907 16:39:06 -460.930639 0.0088 BFGS: 9908 16:39:06 -460.930639 0.0088 BFGS: 9909 16:39:06 -460.930639 0.0088 BFGS: 9910 16:39:06 -460.930639 0.0088 BFGS: 9911 16:39:06 -460.930639 0.0088 BFGS: 9912 16:39:06 -460.930639 0.0088 BFGS: 9913 16:39:06 -460.930639 0.0088 BFGS: 9914 16:39:06 -460.930639 0.0088 BFGS: 9915 16:39:06 -460.930639 0.0088 BFGS: 9916 16:39:06 -460.930639 0.0088 BFGS: 9917 16:39:07 -460.930639 0.0088 BFGS: 9918 16:39:07 -460.930639 0.0088 BFGS: 9919 16:39:07 -460.930639 0.0088 BFGS: 9920 16:39:07 -460.930639 0.0088 BFGS: 9921 16:39:07 -460.930639 0.0088 BFGS: 9922 16:39:07 -460.930639 0.0088 BFGS: 9923 16:39:07 -460.930639 0.0088 BFGS: 9924 16:39:07 -460.930639 0.0088 BFGS: 9925 16:39:07 -460.930639 0.0088 BFGS: 9926 16:39:07 -460.930639 0.0088 BFGS: 9927 16:39:07 -460.930639 0.0088 BFGS: 9928 16:39:07 -460.930639 0.0088 BFGS: 9929 16:39:07 -460.930639 0.0088 BFGS: 9930 16:39:07 -460.930639 0.0088 BFGS: 9931 16:39:07 -460.930639 0.0088 BFGS: 9932 16:39:07 -460.930639 0.0088 BFGS: 9933 16:39:07 -460.930639 0.0088 BFGS: 9934 16:39:07 -460.930639 0.0088 BFGS: 9935 16:39:07 -460.930639 0.0088 BFGS: 9936 16:39:08 -460.930639 0.0088 BFGS: 9937 16:39:08 -460.930639 0.0088 BFGS: 9938 16:39:08 -460.930639 0.0088 BFGS: 9939 16:39:08 -460.930639 0.0088 BFGS: 9940 16:39:08 -460.930639 0.0088 BFGS: 9941 16:39:08 -460.930639 0.0088 BFGS: 9942 16:39:08 -460.930639 0.0088 BFGS: 9943 16:39:08 -460.930639 0.0088 BFGS: 9944 16:39:08 -460.930639 0.0088 BFGS: 9945 16:39:08 -460.930639 0.0088 BFGS: 9946 16:39:08 -460.930639 0.0088 BFGS: 9947 16:39:08 -460.930639 0.0088 BFGS: 9948 16:39:08 -460.930639 0.0088 BFGS: 9949 16:39:08 -460.930639 0.0088 BFGS: 9950 16:39:08 -460.930639 0.0088 BFGS: 9951 16:39:08 -460.930639 0.0088 BFGS: 9952 16:39:08 -460.930639 0.0088 BFGS: 9953 16:39:08 -460.930639 0.0088 BFGS: 9954 16:39:08 -460.930639 0.0088 BFGS: 9955 16:39:09 -460.930639 0.0088 BFGS: 9956 16:39:09 -460.930639 0.0088 BFGS: 9957 16:39:09 -460.930639 0.0088 BFGS: 9958 16:39:09 -460.930639 0.0088 BFGS: 9959 16:39:09 -460.930639 0.0088 BFGS: 9960 16:39:09 -460.930639 0.0088 BFGS: 9961 16:39:09 -460.930639 0.0088 BFGS: 9962 16:39:09 -460.930639 0.0088 BFGS: 9963 16:39:09 -460.930639 0.0088 BFGS: 9964 16:39:09 -460.930639 0.0088 BFGS: 9965 16:39:09 -460.930639 0.0088 BFGS: 9966 16:39:09 -460.930639 0.0088 BFGS: 9967 16:39:09 -460.930639 0.0088 BFGS: 9968 16:39:09 -460.930639 0.0088 BFGS: 9969 16:39:09 -460.930639 0.0088 BFGS: 9970 16:39:09 -460.930639 0.0088 BFGS: 9971 16:39:09 -460.930639 0.0088 BFGS: 9972 16:39:09 -460.930639 0.0088 BFGS: 9973 16:39:09 -460.930639 0.0088 BFGS: 9974 16:39:09 -460.930639 0.0088 BFGS: 9975 16:39:10 -460.930639 0.0088 BFGS: 9976 16:39:10 -460.930639 0.0088 BFGS: 9977 16:39:10 -460.930639 0.0088 BFGS: 9978 16:39:10 -460.930639 0.0088 BFGS: 9979 16:39:10 -460.930639 0.0088 BFGS: 9980 16:39:10 -460.930639 0.0088 BFGS: 9981 16:39:10 -460.930639 0.0088 BFGS: 9982 16:39:10 -460.930639 0.0088 BFGS: 9983 16:39:10 -460.930639 0.0088 BFGS: 9984 16:39:10 -460.930639 0.0088 BFGS: 9985 16:39:10 -460.930639 0.0088 BFGS: 9986 16:39:10 -460.930639 0.0088 BFGS: 9987 16:39:10 -460.930639 0.0088 BFGS: 9988 16:39:10 -460.930639 0.0088 BFGS: 9989 16:39:10 -460.930639 0.0088 BFGS: 9990 16:39:10 -460.930639 0.0088 BFGS: 9991 16:39:10 -460.930639 0.0088 BFGS: 9992 16:39:10 -460.930639 0.0088 BFGS: 9993 16:39:10 -460.930639 0.0088 BFGS: 9994 16:39:11 -460.930639 0.0088 BFGS: 9995 16:39:11 -460.930639 0.0088 BFGS: 9996 16:39:11 -460.930639 0.0088 BFGS: 9997 16:39:11 -460.930639 0.0088 BFGS: 9998 16:39:11 -460.930639 0.0088 BFGS: 9999 16:39:11 -460.930639 0.0088 BFGS: 10000 16:39:11 -460.930639 0.0088 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.016621370941297918 eV/Angstrom Maximum stress component: 0.000284884080034103 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.38324215e-26 2.85946861e-26 9.22367666e-01] [1.37458677e-25 0.00000000e+00 4.08886129e-02] [1.18888082e-25 7.16235320e-26 1.59884210e-01] [0.00000000e+00 2.35051056e-25 2.79235383e-01] [2.87949103e-26 0.00000000e+00 8.03593342e-01] [0.00000000e+00 0.00000000e+00 3.95945926e-01] [2.72293442e-26 1.61306866e-25 6.85887915e-01] [9.98541601e-26 0.00000000e+00 5.14022631e-01] [3.33333333e-01 6.66666667e-01 2.47906796e-02] [3.33333333e-01 6.66666667e-01 1.43238798e-01] [3.33333333e-01 6.66666667e-01 2.59783644e-01] [3.33333333e-01 6.66666667e-01 3.79743703e-01] [3.33333333e-01 6.66666667e-01 9.05886202e-01] [3.33333333e-01 6.66666667e-01 7.01911518e-01] [3.33333333e-01 6.66666667e-01 4.99048935e-01] [6.66666667e-01 3.33333333e-01 9.37802198e-01] [6.66666667e-01 3.33333333e-01 5.99884182e-01] [6.66666667e-01 3.33333333e-01 5.67002341e-02] [6.66666667e-01 3.33333333e-01 1.75634129e-01] [6.66666667e-01 3.33333333e-01 3.63515831e-01] [6.66666667e-01 3.33333333e-01 7.17476446e-01] [6.66666667e-01 3.33333333e-01 4.82665781e-01] [0.00000000e+00 0.00000000e+00 7.44565452e-01] [0.00000000e+00 0.00000000e+00 6.22685787e-01] [0.00000000e+00 0.00000000e+00 4.56472108e-01] [4.45996829e-27 9.57716761e-27 3.38565458e-01] [0.00000000e+00 0.00000000e+00 2.20920232e-01] [0.00000000e+00 0.00000000e+00 1.00343323e-01] [0.00000000e+00 0.00000000e+00 9.81604470e-01] [0.00000000e+00 0.00000000e+00 8.62980748e-01] [3.33333333e-01 6.66666667e-01 8.34678156e-01] [3.33333333e-01 6.66666667e-01 6.41022573e-01] [3.33333333e-01 6.66666667e-01 9.63752134e-01] [3.33333333e-01 6.66666667e-01 4.39333755e-01] [3.33333333e-01 6.66666667e-01 8.25173312e-02] [3.33333333e-01 6.66666667e-01 3.19982046e-01] [3.33333333e-01 6.66666667e-01 2.00690566e-01] [6.66666667e-01 3.33333333e-01 2.99824234e-01] [6.66666667e-01 3.33333333e-01 1.17726311e-01] [6.66666667e-01 3.33333333e-01 4.21478430e-01] [6.66666667e-01 3.33333333e-01 9.98893940e-01] [6.66666667e-01 3.33333333e-01 8.79535369e-01] [6.66666667e-01 3.33333333e-01 5.41146067e-01] [6.66666667e-01 3.33333333e-01 6.60085520e-01]] cellpar = Cell([[3.4087936722421213, 4.210542385578374e-18, -2.4771362709052535e-16], [-1.7043968361210606, 2.9521019164210727, -2.058542454725358e-14], [-3.624084833220213e-15, -4.376528912788574e-13, 36.20970870469411]]) forces = [[-1.32956390e-18 -1.60561221e-16 1.32842149e-02] [-3.78509795e-19 -4.57097209e-17 3.78184564e-03] [ 2.52938754e-20 3.05454727e-18 -2.52721435e-04] [ 1.83440198e-19 2.21526641e-17 -1.83282580e-03] [ 1.49768471e-20 1.80863877e-18 -1.49639781e-04] [-7.23330554e-20 -8.73510739e-18 7.22709025e-04] [ 3.29706739e-19 3.98161507e-17 -3.29423442e-03] [-3.49835712e-20 -4.22469727e-18 3.49535123e-04] [-4.94016337e-19 -5.96585588e-17 4.93591857e-03] [-2.95505697e-19 -3.56859535e-17 2.95251787e-03] [-5.01065141e-19 -6.05097886e-17 5.00634604e-03] [ 3.53822721e-19 4.27284521e-17 -3.53518698e-03] [ 1.45683749e-18 1.75931075e-16 -1.45558572e-02] [ 1.18201858e-19 1.42743301e-17 -1.18100290e-03] [-4.14620437e-19 -5.00705258e-17 4.14264178e-03] [ 5.37030077e-19 6.48529978e-17 -5.36568638e-03] [ 4.81089954e-19 5.80975389e-17 -4.80676582e-03] [ 3.17144692e-19 3.82991286e-17 -3.16872188e-03] [-4.06271407e-20 -4.90622775e-18 4.05922322e-04] [ 1.66356650e-18 2.00896149e-16 -1.66213709e-02] [ 2.52447536e-19 3.04861501e-17 -2.52230623e-03] [ 4.93693808e-20 5.96196095e-18 -4.93269606e-04] [ 5.43708139e-19 6.56594562e-17 -5.43240963e-03] [-1.24688060e-19 -1.50576193e-17 1.24580923e-03] [-7.88109851e-20 -9.51739750e-18 7.87432684e-04] [-7.26560426e-19 -8.77411224e-17 7.25936135e-03] [-1.72511181e-19 -2.08328504e-17 1.72362952e-03] [ 7.90540358e-20 9.54674864e-18 -7.89861085e-04] [-6.71858879e-19 -8.11352367e-17 6.71281590e-03] [-1.21072922e-18 -1.46210469e-16 1.20968891e-02] [ 1.46537639e-19 1.76962252e-17 -1.46411728e-03] [ 5.23893708e-19 6.32666194e-17 -5.23443556e-03] [-4.18402168e-19 -5.05272164e-17 4.18042660e-03] [-7.78888654e-19 -9.40604008e-17 7.78219402e-03] [-6.02170458e-19 -7.27195014e-17 6.01653049e-03] [ 2.86555073e-19 3.46050554e-17 -2.86308853e-03] [-2.73008881e-19 -3.29691857e-17 2.72774300e-03] [ 1.00956233e-19 1.21917089e-17 -1.00869487e-03] [-1.23184497e-19 -1.48760456e-17 1.23078652e-03] [ 4.99356526e-19 6.03034525e-17 -4.98927459e-03] [ 2.21997720e-19 2.68089595e-17 -2.21806970e-03] [ 3.44531765e-19 4.16064552e-17 -3.44235730e-03] [ 2.72242660e-19 3.28766552e-17 -2.72008738e-03] [-5.97228777e-20 -7.21227328e-18 5.96715616e-04]] stress = [-7.22541544e-06 -7.22541544e-06 -2.84884080e-04 -2.42035202e-18 5.58000538e-19 3.40713177e-22] energy per atom = -10.475696342992997 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.07953453] [0. 0. 0.2159069 ] [0. 0. 0.35223443] [0. 0. 0.48860857] [0. 0. 0.98858791] [0. 0. 0.62500126] [0. 0. 0.85227551] [0. 0. 0.76135312] [0.33333333 0.66666667 0.17047368] [0.33333333 0.66666667 0.30679993] [0.33333333 0.66666667 0.4431746 ] [0.33333333 0.66666667 0.5795364 ] [0.33333333 0.66666667 0.89771125] [0.33333333 0.66666667 0.03412006] [0.33333333 0.66666667 0.71590918] [0.66666667 0.33333333 0.12500066] [0.66666667 0.33333333 0.80683452] [0.66666667 0.33333333 0.26137363] [0.66666667 0.33333333 0.39770056] [0.66666667 0.33333333 0.53409364] [0.66666667 0.33333333 0.94317819] [0.66666667 0.33333333 0.67047489] [0. 0. 0.95451666] [0. 0. 0.81819431] [0. 0. 0.72728925] [0. 0. 0.59090437] [0. 0. 0.45452349] [0. 0. 0.31816953] [0. 0. 0.18182113] [0. 0. 0.04546591] [0.33333333 0.66666667 0.86362524] [0.33333333 0.66666667 0.99999783] [0.33333333 0.66666667 0.13638702] [0.33333333 0.66666667 0.68182443] [0.33333333 0.66666667 0.2727193 ] [0.33333333 0.66666667 0.54547338] [0.33333333 0.66666667 0.40909751] [0.66666667 0.33333333 0.49999713] [0.66666667 0.33333333 0.36360365] [0.66666667 0.33333333 0.63639221] [0.66666667 0.33333333 0.22729561] [0.66666667 0.33333333 0.09090279] [0.66666667 0.33333333 0.7727228 ] [0.66666667 0.33333333 0.90909303]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 68.2616]] ========================================= Step Time Energy fmax BFGS: 0 16:39:14 -127.808332 3.2176 BFGS: 1 16:39:14 -128.249563 3.2062 BFGS: 2 16:39:14 -128.727693 3.1932 BFGS: 3 16:39:14 -129.203817 3.1795 BFGS: 4 16:39:15 -129.677831 3.1651 BFGS: 5 16:39:15 -130.149629 3.1500 BFGS: 6 16:39:15 -130.619102 3.1342 BFGS: 7 16:39:15 -131.086136 3.1176 BFGS: 8 16:39:15 -131.550618 3.1002 BFGS: 9 16:39:15 -132.012428 3.0821 BFGS: 10 16:39:15 -132.471447 3.0631 BFGS: 11 16:39:15 -132.927550 3.0433 BFGS: 12 16:39:15 -133.380610 3.0226 BFGS: 13 16:39:15 -133.830500 3.0011 BFGS: 14 16:39:15 -134.279369 3.0024 BFGS: 15 16:39:15 -134.726408 2.9792 BFGS: 16 16:39:15 -135.169899 2.9552 BFGS: 17 16:39:15 -135.609751 2.9312 BFGS: 18 16:39:15 -136.045726 2.9053 BFGS: 19 16:39:15 -136.477708 2.8784 BFGS: 20 16:39:15 -136.905552 2.8504 BFGS: 21 16:39:15 -137.329105 2.8213 BFGS: 22 16:39:15 -137.748212 2.7912 BFGS: 23 16:39:15 -138.162711 2.7600 BFGS: 24 16:39:15 -138.572439 2.7277 BFGS: 25 16:39:15 -138.977226 2.6942 BFGS: 26 16:39:15 -139.376899 2.6596 BFGS: 27 16:39:15 -139.771283 2.6238 BFGS: 28 16:39:15 -140.160196 2.5867 BFGS: 29 16:39:15 -140.543453 2.5484 BFGS: 30 16:39:15 -140.920865 2.5089 BFGS: 31 16:39:15 -141.292240 2.4680 BFGS: 32 16:39:15 -141.657380 2.4258 BFGS: 33 16:39:16 -142.016083 2.3822 BFGS: 34 16:39:16 -142.368155 2.3374 BFGS: 35 16:39:16 -142.713372 2.2910 BFGS: 36 16:39:16 -143.051519 2.2432 BFGS: 37 16:39:16 -143.382377 2.1939 BFGS: 38 16:39:16 -143.705720 2.1431 BFGS: 39 16:39:16 -144.021317 2.0907 BFGS: 40 16:39:16 -144.328934 2.0367 BFGS: 41 16:39:16 -144.628331 1.9811 BFGS: 42 16:39:16 -144.919262 1.9239 BFGS: 43 16:39:16 -145.201477 1.8649 BFGS: 44 16:39:16 -145.474719 1.8043 BFGS: 45 16:39:16 -145.738752 1.7424 BFGS: 46 16:39:16 -145.993351 1.6783 BFGS: 47 16:39:16 -146.238172 1.6122 BFGS: 48 16:39:16 -146.472938 1.5443 BFGS: 49 16:39:16 -146.697367 1.4744 BFGS: 50 16:39:16 -146.911168 1.4026 BFGS: 51 16:39:16 -147.114044 1.3287 BFGS: 52 16:39:16 -147.305693 1.2528 BFGS: 53 16:39:16 -147.485806 1.1749 BFGS: 54 16:39:16 -147.654067 1.0948 BFGS: 55 16:39:16 -147.810155 1.0125 BFGS: 56 16:39:16 -147.953743 0.9280 BFGS: 57 16:39:16 -148.084497 0.8412 BFGS: 58 16:39:16 -148.202085 0.7524 BFGS: 59 16:39:16 -148.306254 0.6614 BFGS: 60 16:39:16 -148.396557 0.5677 BFGS: 61 16:39:17 -148.472632 0.4714 BFGS: 62 16:39:17 -148.534117 0.3727 BFGS: 63 16:39:17 -148.580650 0.2716 BFGS: 64 16:39:17 -148.611868 0.1679 BFGS: 65 16:39:17 -148.627423 0.0618 BFGS: 66 16:39:17 -148.629239 0.0097 BFGS: 67 16:39:17 -148.629245 0.0107 BFGS: 68 16:39:17 -148.629285 0.0154 BFGS: 69 16:39:17 -148.629343 0.0201 BFGS: 70 16:39:17 -148.629441 0.0250 BFGS: 71 16:39:17 -148.629538 0.0266 BFGS: 72 16:39:17 -148.629628 0.0256 BFGS: 73 16:39:17 -148.629761 0.0244 BFGS: 74 16:39:17 -148.630206 0.0464 BFGS: 75 16:39:17 -148.630966 0.0780 BFGS: 76 16:39:17 -148.634126 0.0992 BFGS: 77 16:39:17 -148.639830 0.1179 BFGS: 78 16:39:17 -148.648305 0.1356 BFGS: 79 16:39:17 -148.659531 0.1519 BFGS: 80 16:39:17 -148.673448 0.1761 BFGS: 81 16:39:17 -148.690037 0.2080 BFGS: 82 16:39:17 -148.709288 0.2425 BFGS: 83 16:39:17 -148.731092 0.2749 BFGS: 84 16:39:17 -148.755513 0.3082 BFGS: 85 16:39:17 -148.782491 0.3424 BFGS: 86 16:39:17 -148.811944 0.3766 BFGS: 87 16:39:17 -148.843885 0.4107 BFGS: 88 16:39:18 -148.878294 0.4451 BFGS: 89 16:39:18 -148.915147 0.4801 BFGS: 90 16:39:18 -148.954385 0.5146 BFGS: 91 16:39:18 -148.996050 0.5494 BFGS: 92 16:39:18 -149.040104 0.5844 BFGS: 93 16:39:18 -149.086539 0.6194 BFGS: 94 16:39:18 -149.135364 0.6546 BFGS: 95 16:39:18 -149.186537 0.6899 BFGS: 96 16:39:18 -149.240083 0.7257 BFGS: 97 16:39:18 -149.295928 0.7611 BFGS: 98 16:39:18 -149.354174 0.7971 BFGS: 99 16:39:18 -149.414742 0.8327 BFGS: 100 16:39:18 -149.477724 0.8687 BFGS: 101 16:39:18 -149.543058 0.9049 BFGS: 102 16:39:18 -149.610748 0.9415 BFGS: 103 16:39:18 -149.680781 0.9779 BFGS: 104 16:39:18 -149.753204 1.0145 BFGS: 105 16:39:18 -149.828005 1.0517 BFGS: 106 16:39:18 -149.905137 1.0886 BFGS: 107 16:39:18 -149.984697 1.1258 BFGS: 108 16:39:18 -150.066655 1.1632 BFGS: 109 16:39:18 -150.151029 1.2009 BFGS: 110 16:39:18 -150.237864 1.2392 BFGS: 111 16:39:18 -150.327086 1.2778 BFGS: 112 16:39:18 -150.418785 1.3165 BFGS: 113 16:39:18 -150.513045 1.3551 BFGS: 114 16:39:18 -150.609912 1.3941 BFGS: 115 16:39:18 -150.709382 1.4338 BFGS: 116 16:39:19 -150.811457 1.4739 BFGS: 117 16:39:19 -150.916176 1.5139 BFGS: 118 16:39:19 -151.023776 1.5544 BFGS: 119 16:39:19 -151.134242 1.5953 BFGS: 120 16:39:19 -151.247660 1.6366 BFGS: 121 16:39:19 -151.364146 1.6785 BFGS: 122 16:39:19 -151.483847 1.7212 BFGS: 123 16:39:19 -151.606937 1.7643 BFGS: 124 16:39:19 -151.733626 1.8083 BFGS: 125 16:39:19 -151.864173 1.8530 BFGS: 126 16:39:19 -151.998905 1.8990 BFGS: 127 16:39:19 -152.138210 1.9459 BFGS: 128 16:39:19 -152.282574 1.9940 BFGS: 129 16:39:19 -152.432615 2.0437 BFGS: 130 16:39:19 -152.589117 2.0952 BFGS: 131 16:39:19 -152.753093 2.1487 BFGS: 132 16:39:19 -152.925827 2.2047 BFGS: 133 16:39:19 -153.109040 2.2637 BFGS: 134 16:39:19 -153.305020 2.3263 BFGS: 135 16:39:19 -153.516910 2.3939 BFGS: 136 16:39:19 -153.749185 2.4660 BFGS: 137 16:39:19 -154.007660 2.5447 BFGS: 138 16:39:19 -154.301301 2.6308 BFGS: 139 16:39:19 -154.642991 2.7260 BFGS: 140 16:39:19 -155.051895 2.8315 BFGS: 141 16:39:19 -155.555996 2.9503 BFGS: 142 16:39:20 -156.193118 3.2036 BFGS: 143 16:39:20 -156.852999 3.7611 BFGS: 144 16:39:20 -157.536829 4.2666 BFGS: 145 16:39:20 -158.246144 4.7202 BFGS: 146 16:39:20 -158.980303 5.0845 BFGS: 147 16:39:20 -159.742446 5.3766 BFGS: 148 16:39:20 -160.533432 5.6004 BFGS: 149 16:39:20 -161.352750 5.7596 BFGS: 150 16:39:20 -162.190915 5.8513 BFGS: 151 16:39:20 -162.927677 5.8517 BFGS: 152 16:39:20 -163.637281 5.8198 BFGS: 153 16:39:20 -164.326210 5.7583 BFGS: 154 16:39:20 -164.999593 5.6705 BFGS: 155 16:39:20 -165.661752 5.5598 BFGS: 156 16:39:20 -166.316599 5.4299 BFGS: 157 16:39:20 -166.967378 5.2914 BFGS: 158 16:39:20 -167.616862 5.1325 BFGS: 159 16:39:20 -168.267916 4.9628 BFGS: 160 16:39:20 -168.922836 4.7839 BFGS: 161 16:39:20 -169.583684 4.5969 BFGS: 162 16:39:20 -170.253216 4.4195 BFGS: 163 16:39:20 -170.931030 4.4051 BFGS: 164 16:39:20 -171.620012 4.4374 BFGS: 165 16:39:20 -172.321624 4.4687 BFGS: 166 16:39:20 -173.037911 4.4996 BFGS: 167 16:39:20 -173.770403 4.5268 BFGS: 168 16:39:20 -174.520651 4.5492 BFGS: 169 16:39:20 -175.290269 4.5717 BFGS: 170 16:39:21 -176.044730 4.5906 BFGS: 171 16:39:21 -176.774207 4.6068 BFGS: 172 16:39:21 -177.482397 4.6209 BFGS: 173 16:39:21 -178.173505 4.6336 BFGS: 174 16:39:21 -178.846841 4.6449 BFGS: 175 16:39:21 -179.504293 4.6554 BFGS: 176 16:39:21 -180.147437 4.6661 BFGS: 177 16:39:21 -180.777425 4.6764 BFGS: 178 16:39:21 -181.395704 4.6897 BFGS: 179 16:39:21 -182.003889 4.7008 BFGS: 180 16:39:21 -182.601550 4.7097 BFGS: 181 16:39:21 -183.189499 4.7188 BFGS: 182 16:39:21 -183.768049 4.7276 BFGS: 183 16:39:21 -184.337614 4.7373 BFGS: 184 16:39:21 -184.898371 4.7462 BFGS: 185 16:39:21 -185.450558 4.7555 BFGS: 186 16:39:21 -185.994306 4.7652 BFGS: 187 16:39:21 -186.529947 4.7766 BFGS: 188 16:39:21 -187.057738 4.7869 BFGS: 189 16:39:21 -187.577584 4.7996 BFGS: 190 16:39:21 -188.089462 4.8106 BFGS: 191 16:39:21 -188.593823 4.8229 BFGS: 192 16:39:21 -189.090746 4.8551 BFGS: 193 16:39:21 -189.580566 4.8893 BFGS: 194 16:39:21 -190.064223 4.9097 BFGS: 195 16:39:21 -190.541588 4.9244 BFGS: 196 16:39:21 -191.012525 4.9367 BFGS: 197 16:39:21 -191.477642 4.9412 BFGS: 198 16:39:22 -191.936928 4.9412 BFGS: 199 16:39:22 -192.390863 4.9389 BFGS: 200 16:39:22 -192.839896 4.9573 BFGS: 201 16:39:22 -193.284463 4.9763 BFGS: 202 16:39:22 -193.724989 4.9953 BFGS: 203 16:39:22 -194.161908 5.0168 BFGS: 204 16:39:22 -194.595300 5.0361 BFGS: 205 16:39:22 -195.026027 5.0561 BFGS: 206 16:39:22 -195.454386 5.0771 BFGS: 207 16:39:22 -195.880505 5.0980 BFGS: 208 16:39:22 -196.304779 5.1196 BFGS: 209 16:39:22 -196.727478 5.1411 BFGS: 210 16:39:22 -197.148885 5.1634 BFGS: 211 16:39:22 -197.569238 5.1855 BFGS: 212 16:39:22 -197.988763 5.2077 BFGS: 213 16:39:22 -198.407617 5.2320 BFGS: 214 16:39:22 -198.826407 5.2545 BFGS: 215 16:39:22 -199.245164 5.2767 BFGS: 216 16:39:22 -199.663813 5.2989 BFGS: 217 16:39:22 -200.082324 5.3227 BFGS: 218 16:39:22 -200.500507 5.3484 BFGS: 219 16:39:22 -200.918453 5.3703 BFGS: 220 16:39:22 -201.336136 5.3922 BFGS: 221 16:39:22 -201.753517 5.4122 BFGS: 222 16:39:22 -202.170872 5.4339 BFGS: 223 16:39:22 -202.587587 5.4549 BFGS: 224 16:39:22 -203.003594 5.4757 BFGS: 225 16:39:22 -203.418665 5.4958 BFGS: 226 16:39:23 -203.832639 5.5151 BFGS: 227 16:39:23 -204.245132 5.5339 BFGS: 228 16:39:23 -204.655832 5.5520 BFGS: 229 16:39:23 -205.064287 5.5683 BFGS: 230 16:39:23 -205.470174 5.5856 BFGS: 231 16:39:23 -205.873031 5.5977 BFGS: 232 16:39:23 -206.272284 5.6076 BFGS: 233 16:39:23 -206.667449 5.6153 BFGS: 234 16:39:23 -207.058111 5.6203 BFGS: 235 16:39:23 -207.443942 5.6224 BFGS: 236 16:39:23 -207.824798 5.6217 BFGS: 237 16:39:23 -208.200695 5.6189 BFGS: 238 16:39:23 -208.571806 5.6143 BFGS: 239 16:39:23 -208.938427 5.6070 BFGS: 240 16:39:23 -209.301169 5.5977 BFGS: 241 16:39:23 -209.660572 5.5875 BFGS: 242 16:39:23 -210.017280 5.5759 BFGS: 243 16:39:23 -210.371934 5.5640 BFGS: 244 16:39:23 -210.725169 5.5552 BFGS: 245 16:39:23 -211.077253 5.5422 BFGS: 246 16:39:23 -211.429306 5.5334 BFGS: 247 16:39:23 -211.781505 5.5225 BFGS: 248 16:39:23 -212.134123 5.5134 BFGS: 249 16:39:23 -212.487335 5.5004 BFGS: 250 16:39:23 -212.841466 5.4873 BFGS: 251 16:39:23 -213.196701 5.4743 BFGS: 252 16:39:23 -213.553086 5.4907 BFGS: 253 16:39:23 -213.910615 5.6337 BFGS: 254 16:39:24 -214.269263 5.7793 BFGS: 255 16:39:24 -214.626080 5.9333 BFGS: 256 16:39:24 -214.980003 6.0968 BFGS: 257 16:39:24 -215.329326 6.2730 BFGS: 258 16:39:24 -215.671997 6.4634 BFGS: 259 16:39:24 -216.005440 6.6702 BFGS: 260 16:39:24 -216.327375 6.8952 BFGS: 261 16:39:24 -216.636077 7.1379 BFGS: 262 16:39:24 -216.932224 7.3931 BFGS: 263 16:39:24 -217.219543 7.6514 BFGS: 264 16:39:24 -217.502531 7.9036 BFGS: 265 16:39:24 -217.785928 8.1412 BFGS: 266 16:39:24 -218.072177 8.3615 BFGS: 267 16:39:24 -218.362311 8.5643 BFGS: 268 16:39:24 -218.656815 8.7502 BFGS: 269 16:39:24 -218.954936 8.9217 BFGS: 270 16:39:24 -219.257383 9.0780 BFGS: 271 16:39:24 -219.563137 9.2231 BFGS: 272 16:39:24 -219.872742 9.3560 BFGS: 273 16:39:24 -220.185731 9.4797 BFGS: 274 16:39:24 -220.501849 9.5956 BFGS: 275 16:39:24 -220.820785 9.7070 BFGS: 276 16:39:24 -221.142123 9.8108 BFGS: 277 16:39:24 -221.465775 9.9113 BFGS: 278 16:39:24 -221.790598 10.0119 BFGS: 279 16:39:24 -222.117340 10.1050 BFGS: 280 16:39:24 -222.445990 10.1980 BFGS: 281 16:39:25 -222.776312 10.2884 BFGS: 282 16:39:25 -223.107915 10.3787 BFGS: 283 16:39:25 -223.439953 10.4696 BFGS: 284 16:39:25 -223.773381 10.5585 BFGS: 285 16:39:25 -224.108206 10.6477 BFGS: 286 16:39:25 -224.443764 10.7367 BFGS: 287 16:39:25 -224.780581 10.8260 BFGS: 288 16:39:25 -225.118084 10.9164 BFGS: 289 16:39:25 -225.456352 11.0070 BFGS: 290 16:39:25 -225.794700 11.0994 BFGS: 291 16:39:25 -226.134034 11.1914 BFGS: 292 16:39:25 -226.473959 11.2837 BFGS: 293 16:39:25 -226.814675 11.3767 BFGS: 294 16:39:25 -227.156189 11.4698 BFGS: 295 16:39:25 -227.498480 11.5633 BFGS: 296 16:39:25 -227.841468 11.6571 BFGS: 297 16:39:25 -228.185185 11.7507 BFGS: 298 16:39:25 -228.529210 11.8450 BFGS: 299 16:39:25 -228.874223 11.9385 BFGS: 300 16:39:25 -229.219361 12.0291 BFGS: 301 16:39:25 -229.564870 12.1222 BFGS: 302 16:39:25 -229.910750 12.2194 BFGS: 303 16:39:25 -230.257359 12.3167 BFGS: 304 16:39:25 -230.604935 12.4121 BFGS: 305 16:39:25 -230.953435 12.5083 BFGS: 306 16:39:25 -231.302781 12.6037 BFGS: 307 16:39:26 -231.652925 12.7013 BFGS: 308 16:39:26 -232.003864 12.7978 BFGS: 309 16:39:26 -232.355592 12.8963 BFGS: 310 16:39:26 -232.708226 12.9936 BFGS: 311 16:39:26 -233.061818 13.0934 BFGS: 312 16:39:26 -233.415777 13.1933 BFGS: 313 16:39:26 -233.770583 13.2940 BFGS: 314 16:39:26 -234.126142 13.3964 BFGS: 315 16:39:26 -234.482546 13.4993 BFGS: 316 16:39:26 -234.839946 13.6030 BFGS: 317 16:39:26 -235.198343 13.7073 BFGS: 318 16:39:26 -235.557734 13.8130 BFGS: 319 16:39:26 -235.917946 13.9193 BFGS: 320 16:39:26 -236.278850 14.0255 BFGS: 321 16:39:26 -236.641108 14.1327 BFGS: 322 16:39:26 -237.005014 14.2389 BFGS: 323 16:39:26 -237.370624 14.3457 BFGS: 324 16:39:26 -237.738197 14.4506 BFGS: 325 16:39:26 -238.107868 14.5570 BFGS: 326 16:39:26 -238.479975 14.6606 BFGS: 327 16:39:26 -238.853953 14.7687 BFGS: 328 16:39:26 -239.230452 14.8677 BFGS: 329 16:39:27 -239.609675 14.9758 BFGS: 330 16:39:27 -239.991890 15.0686 BFGS: 331 16:39:27 -240.377140 15.1812 BFGS: 332 16:39:27 -240.765875 15.2632 BFGS: 333 16:39:27 -241.158145 15.3871 BFGS: 334 16:39:27 -241.554486 15.4449 BFGS: 335 16:39:27 -241.955086 15.5962 BFGS: 336 16:39:27 -242.360179 15.6124 BFGS: 337 16:39:27 -242.770146 15.8043 BFGS: 338 16:39:27 -243.185597 15.7783 BFGS: 339 16:39:27 -243.606654 15.9745 BFGS: 340 16:39:27 -244.034758 15.9737 BFGS: 341 16:39:27 -244.470772 16.1181 BFGS: 342 16:39:27 -244.915003 16.1583 BFGS: 343 16:39:27 -245.369972 16.2489 BFGS: 344 16:39:27 -245.832704 16.3313 BFGS: 345 16:39:27 -246.308688 16.3692 BFGS: 346 16:39:27 -246.791194 16.4846 BFGS: 347 16:39:27 -247.288351 16.4912 BFGS: 348 16:39:27 -247.792779 16.5963 BFGS: 349 16:39:27 -248.310809 16.6111 BFGS: 350 16:39:27 -248.837631 16.6841 BFGS: 351 16:39:27 -249.376236 16.7084 BFGS: 352 16:39:27 -249.923463 16.7473 BFGS: 353 16:39:27 -250.479760 16.7550 BFGS: 354 16:39:28 -251.042469 16.7673 BFGS: 355 16:39:28 -251.610994 16.7553 BFGS: 356 16:39:28 -252.182892 16.7373 BFGS: 357 16:39:28 -252.756851 16.6965 BFGS: 358 16:39:28 -253.330712 16.6471 BFGS: 359 16:39:28 -253.903865 16.5738 BFGS: 360 16:39:28 -254.474531 16.4923 BFGS: 361 16:39:28 -255.044142 16.3854 BFGS: 362 16:39:28 -255.613318 16.2725 BFGS: 363 16:39:28 -256.184372 16.1340 BFGS: 364 16:39:28 -256.758609 15.9951 BFGS: 365 16:39:28 -257.338900 15.8308 BFGS: 366 16:39:28 -257.927910 15.6705 BFGS: 367 16:39:28 -258.528630 15.4819 BFGS: 368 16:39:28 -259.141127 15.3062 BFGS: 369 16:39:28 -259.769148 15.0978 BFGS: 370 16:39:28 -260.413082 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-434.776507 2.7629 BFGS: 737 16:39:45 -434.776509 2.7630 BFGS: 738 16:39:46 -434.776509 2.7630 BFGS: 739 16:39:46 -434.776511 2.7630 BFGS: 740 16:39:46 -434.776515 2.7630 BFGS: 741 16:39:46 -434.776523 2.7631 BFGS: 742 16:39:46 -434.776530 2.7633 BFGS: 743 16:39:46 -434.776533 2.7633 BFGS: 744 16:39:46 -434.776542 2.7634 BFGS: 745 16:39:46 -434.776550 2.7635 BFGS: 746 16:39:46 -434.776556 2.7635 BFGS: 747 16:39:46 -434.776562 2.7636 BFGS: 748 16:39:46 -434.776566 2.7636 BFGS: 749 16:39:46 -434.776575 2.7636 BFGS: 750 16:39:46 -434.776584 2.7635 BFGS: 751 16:39:46 -434.776587 2.7636 BFGS: 752 16:39:46 -434.776597 2.7637 BFGS: 753 16:39:46 -434.776606 2.7638 BFGS: 754 16:39:46 -434.776613 2.7638 BFGS: 755 16:39:46 -434.776623 2.7637 BFGS: 756 16:39:46 -434.776628 2.7637 BFGS: 757 16:39:46 -434.776636 2.7635 BFGS: 758 16:39:47 -434.776641 2.7635 BFGS: 759 16:39:47 -434.776654 2.7634 BFGS: 760 16:39:47 -434.776660 2.7631 BFGS: 761 16:39:47 -434.776669 2.7618 BFGS: 762 16:39:47 -434.776671 2.7619 BFGS: 763 16:39:47 -434.776674 2.7623 BFGS: 764 16:39:47 -434.776676 2.7625 BFGS: 765 16:39:47 -434.776678 2.7642 BFGS: 766 16:39:47 -434.776681 2.7634 BFGS: 767 16:39:47 -434.776682 2.7631 BFGS: 768 16:39:47 -434.776685 2.7622 BFGS: 769 16:39:47 -434.776688 2.7605 BFGS: 770 16:39:47 -434.776693 2.7599 BFGS: 771 16:39:47 -434.776703 2.7606 BFGS: 772 16:39:47 -434.776715 2.7604 BFGS: 773 16:39:47 -434.776726 2.7607 BFGS: 774 16:39:47 -434.776739 2.7609 BFGS: 775 16:39:47 -434.776752 2.7612 BFGS: 776 16:39:47 -434.776760 2.7613 BFGS: 777 16:39:47 -434.776774 2.7615 BFGS: 778 16:39:48 -434.776787 2.7618 BFGS: 779 16:39:48 -434.776800 2.7620 BFGS: 780 16:39:48 -434.776805 2.7620 BFGS: 781 16:39:48 -434.776818 2.7621 BFGS: 782 16:39:48 -434.776829 2.7622 BFGS: 783 16:39:48 -434.776841 2.7625 BFGS: 784 16:39:48 -434.776852 2.7628 BFGS: 785 16:39:48 -434.776858 2.7630 BFGS: 786 16:39:48 -434.776870 2.7630 BFGS: 787 16:39:48 -434.776878 2.7627 BFGS: 788 16:39:48 -434.776880 2.7625 BFGS: 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2.7033 BFGS: 6100 16:44:17 -434.951081 2.7033 BFGS: 6101 16:44:17 -434.951115 2.7033 BFGS: 6102 16:44:17 -434.951149 2.7032 BFGS: 6103 16:44:17 -434.951184 2.7032 BFGS: 6104 16:44:17 -434.951218 2.7032 BFGS: 6105 16:44:17 -434.951252 2.7032 BFGS: 6106 16:44:17 -434.951287 2.7031 BFGS: 6107 16:44:17 -434.951321 2.7031 BFGS: 6108 16:44:17 -434.951355 2.7031 BFGS: 6109 16:44:17 -434.951390 2.7031 BFGS: 6110 16:44:17 -434.951424 2.7031 BFGS: 6111 16:44:17 -434.951458 2.7030 BFGS: 6112 16:44:17 -434.951493 2.7030 BFGS: 6113 16:44:17 -434.951527 2.7030 BFGS: 6114 16:44:17 -434.951561 2.7030 BFGS: 6115 16:44:17 -434.951596 2.7030 BFGS: 6116 16:44:18 -434.951630 2.7029 BFGS: 6117 16:44:18 -434.951664 2.7029 BFGS: 6118 16:44:18 -434.951699 2.7029 BFGS: 6119 16:44:18 -434.951733 2.7029 BFGS: 6120 16:44:18 -434.951767 2.7029 BFGS: 6121 16:44:18 -434.951802 2.7029 BFGS: 6122 16:44:18 -434.951836 2.7028 BFGS: 6123 16:44:18 -434.951870 2.7028 BFGS: 6124 16:44:18 -434.951905 2.7028 BFGS: 6125 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16:47:25 -435.078933 2.6639 BFGS: 9849 16:47:25 -435.078967 2.6638 BFGS: 9850 16:47:25 -435.079001 2.6638 BFGS: 9851 16:47:25 -435.079035 2.6638 BFGS: 9852 16:47:25 -435.079069 2.6638 BFGS: 9853 16:47:25 -435.079103 2.6638 BFGS: 9854 16:47:25 -435.079136 2.6637 BFGS: 9855 16:47:25 -435.079170 2.6637 BFGS: 9856 16:47:26 -435.079204 2.6637 BFGS: 9857 16:47:26 -435.079238 2.6637 BFGS: 9858 16:47:26 -435.079272 2.6637 BFGS: 9859 16:47:26 -435.079306 2.6636 BFGS: 9860 16:47:26 -435.079340 2.6636 BFGS: 9861 16:47:26 -435.079374 2.6636 BFGS: 9862 16:47:26 -435.079408 2.6636 BFGS: 9863 16:47:26 -435.079441 2.6636 BFGS: 9864 16:47:26 -435.079475 2.6635 BFGS: 9865 16:47:26 -435.079509 2.6635 BFGS: 9866 16:47:26 -435.079543 2.6635 BFGS: 9867 16:47:26 -435.079577 2.6635 BFGS: 9868 16:47:26 -435.079611 2.6635 BFGS: 9869 16:47:26 -435.079645 2.6634 BFGS: 9870 16:47:26 -435.079679 2.6634 BFGS: 9871 16:47:26 -435.079713 2.6634 BFGS: 9872 16:47:26 -435.079746 2.6634 BFGS: 9873 16:47:26 -435.079780 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2.6627 BFGS: 9976 16:47:32 -435.083269 2.6628 BFGS: 9977 16:47:32 -435.083303 2.6628 BFGS: 9978 16:47:32 -435.083337 2.6628 BFGS: 9979 16:47:32 -435.083370 2.6628 BFGS: 9980 16:47:32 -435.083404 2.6628 BFGS: 9981 16:47:32 -435.083438 2.6628 BFGS: 9982 16:47:32 -435.083472 2.6628 BFGS: 9983 16:47:32 -435.083506 2.6628 BFGS: 9984 16:47:32 -435.083540 2.6629 BFGS: 9985 16:47:32 -435.083574 2.6629 BFGS: 9986 16:47:32 -435.083607 2.6629 BFGS: 9987 16:47:32 -435.083641 2.6629 BFGS: 9988 16:47:32 -435.083675 2.6629 BFGS: 9989 16:47:32 -435.083709 2.6629 BFGS: 9990 16:47:32 -435.083743 2.6629 BFGS: 9991 16:47:32 -435.083777 2.6630 BFGS: 9992 16:47:32 -435.083811 2.6630 BFGS: 9993 16:47:32 -435.083844 2.6630 BFGS: 9994 16:47:32 -435.083878 2.6630 BFGS: 9995 16:47:32 -435.083912 2.6630 BFGS: 9996 16:47:32 -435.083946 2.6630 BFGS: 9997 16:47:33 -435.083980 2.6631 BFGS: 9998 16:47:33 -435.084014 2.6631 BFGS: 9999 16:47:33 -435.084048 2.6631 BFGS: 10000 16:47:33 -435.084081 2.6631 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.858725876765524 eV/Angstrom Maximum stress component: 0.08836312803667609 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.73947809e-28 1.36832418e-27 4.73658575e-01] [0.00000000e+00 9.99749645e-23 5.89535240e-01] [0.00000000e+00 3.42888357e-23 7.02606685e-01] [1.37004369e-23 0.00000000e+00 8.18465568e-01] [1.23833873e-23 0.00000000e+00 3.54252163e-01] [9.57047724e-24 0.00000000e+00 9.99512075e-01] [5.58541125e-25 9.16640371e-24 2.41234347e-01] [0.00000000e+00 1.19580177e-22 1.26931503e-01] [3.33333333e-01 6.66666667e-01 4.93602657e-01] [3.33333333e-01 6.66666667e-01 6.70811111e-01] [3.33333333e-01 6.66666667e-01 7.85224711e-01] [3.33333333e-01 6.66666667e-01 8.98038024e-01] [3.33333333e-01 6.66666667e-01 2.58323009e-01] [3.33333333e-01 6.66666667e-01 3.76064440e-01] [3.33333333e-01 6.66666667e-01 1.31779547e-02] [6.66666667e-01 3.33333333e-01 5.71691150e-01] [6.66666667e-01 3.33333333e-01 1.46548363e-01] [6.66666667e-01 3.33333333e-01 6.86458988e-01] [6.66666667e-01 3.33333333e-01 8.01676533e-01] [6.66666667e-01 3.33333333e-01 9.17081760e-01] [6.66666667e-01 3.33333333e-01 2.68396642e-01] [6.66666667e-01 3.33333333e-01 3.05069329e-02] [0.00000000e+00 0.00000000e+00 2.96236954e-01] [0.00000000e+00 0.00000000e+00 1.84159305e-01] [0.00000000e+00 0.00000000e+00 5.76950228e-02] [0.00000000e+00 0.00000000e+00 9.37266999e-01] [0.00000000e+00 0.00000000e+00 7.62436387e-01] [0.00000000e+00 0.00000000e+00 6.47090249e-01] [0.00000000e+00 0.00000000e+00 5.31772581e-01] [0.00000000e+00 0.00000000e+00 4.10867938e-01] [3.33333333e-01 6.66666667e-01 1.63433806e-01] [3.33333333e-01 6.66666667e-01 3.18853851e-01] [3.33333333e-01 6.66666667e-01 4.34535366e-01] [3.33333333e-01 6.66666667e-01 9.55390776e-01] [3.33333333e-01 6.66666667e-01 6.09945673e-01] [3.33333333e-01 6.66666667e-01 8.41253398e-01] [3.33333333e-01 6.66666667e-01 7.26722153e-01] [6.66666667e-01 3.33333333e-01 8.60716622e-01] [6.66666667e-01 3.33333333e-01 7.44070412e-01] [6.66666667e-01 3.33333333e-01 9.74958422e-01] [6.66666667e-01 3.33333333e-01 6.29177796e-01] [6.66666667e-01 3.33333333e-01 4.56347061e-01] [6.66666667e-01 3.33333333e-01 8.99086400e-02] [6.66666667e-01 3.33333333e-01 2.10187288e-01]] cellpar = Cell([[3.408401597612394, -7.493877350657573e-17, 1.820120406841532e-16], [-1.704200798806197, 2.9517623698331064, 2.0238990806523573e-14], [2.7204414909508494e-15, 3.634379810389558e-13, 37.41483295831786]]) forces = [[ 1.64495537e-16 2.19758175e-14 2.26234346e+00] [ 2.48301406e-18 3.31718811e-16 3.41494411e-02] [ 2.05552180e-17 2.74607888e-15 2.82700455e-01] [-1.63820229e-16 -2.18855996e-14 -2.25305581e+00] [-1.69573640e-16 -2.26542278e-14 -2.33218373e+00] [ 1.25441408e-17 1.67583726e-15 1.72522340e-01] [-6.54290072e-17 -8.74100265e-15 -8.99859594e-01] [-2.97677199e-16 -3.97682511e-14 -4.09402030e+00] [ 1.55738232e-16 2.08058834e-14 2.14190232e+00] [ 9.96406403e-18 1.33115133e-15 1.37037974e-01] [ 2.11605984e-16 2.82695481e-14 2.91026386e+00] [-2.93392877e-17 -3.91958862e-15 -4.03509707e-01] [-3.30298302e-16 -4.41262745e-14 -4.54266553e+00] [ 4.65540229e-17 6.21939496e-15 6.40267764e-01] [ 3.36424479e-16 4.49447024e-14 4.62692019e+00] [-3.53279126e-16 -4.71964027e-14 -4.85872588e+00] [ 3.75669076e-17 5.01875930e-15 5.16665981e-01] [ 7.50536620e-17 1.00268105e-14 1.03222960e+00] [ 8.07590583e-17 1.07890242e-14 1.11069717e+00] [ 3.11487007e-17 4.16131754e-15 4.28394964e-01] [ 2.10959358e-16 2.81831619e-14 2.90137066e+00] [-1.93457375e-16 -2.58449807e-14 -2.66066203e+00] [ 1.30360042e-16 1.74154785e-14 1.79287046e+00] [ 3.79833489e-17 5.07439387e-15 5.22393391e-01] [ 8.50345359e-17 1.13602076e-14 1.16949876e+00] [-2.09603414e-17 -2.80020144e-15 -2.88272207e-01] [-1.55653895e-16 -2.07946164e-14 -2.14074241e+00] [-3.09673599e-17 -4.13709128e-15 -4.25900944e-01] [-1.68694531e-17 -2.25367831e-15 -2.32009316e-01] [ 8.08505017e-17 1.08012406e-14 1.11195482e+00] [ 1.51774255e-16 2.02763150e-14 2.08738486e+00] [-5.04909155e-17 -6.74534499e-15 -6.94412717e-01] [ 1.09917000e-16 1.46843859e-14 1.51171279e+00] [ 1.25751102e-16 1.67997462e-14 1.72948269e+00] [-3.50360242e-17 -4.68064537e-15 -4.81858182e-01] [-6.11717856e-17 -8.17225819e-15 -8.41309085e-01] [ 2.51931179e-17 3.36568014e-15 3.46486517e-01] [-6.07995766e-18 -8.12253285e-16 -8.36190012e-02] [ 1.00666604e-17 1.34485771e-15 1.38449005e-01] [-6.98982895e-17 -9.33807740e-15 -9.61326620e-01] [ 1.86739295e-17 2.49474773e-15 2.56826679e-01] [-1.25791576e-16 -1.68051533e-14 -1.73003934e+00] [-9.26991059e-17 -1.23841575e-14 -1.27491129e+00] [ 9.70359990e-17 1.29635457e-14 1.33455754e+00]] stress = [ 8.83631280e-02 8.83631280e-02 7.05786072e-02 -1.38767578e-15 6.46921967e-17 -9.95106955e-18] energy per atom = -9.88827457771393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1