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 12:12:29 -127.797390 3.218258 BFGS: 1 12:12:29 -128.238703 3.206818 BFGS: 2 12:12:29 -128.716834 3.193759 BFGS: 3 12:12:29 -129.192971 3.180034 BFGS: 4 12:12:29 -129.667009 3.165622 BFGS: 5 12:12:29 -130.138839 3.150501 BFGS: 6 12:12:29 -130.608350 3.134651 BFGS: 7 12:12:29 -131.075428 3.118051 BFGS: 8 12:12:29 -131.539959 3.100681 BFGS: 9 12:12:29 -132.001822 3.082522 BFGS: 10 12:12:29 -132.460898 3.063552 BFGS: 11 12:12:30 -132.917062 3.043753 BFGS: 12 12:12:30 -133.370188 3.023104 BFGS: 13 12:12:30 -133.820147 3.001585 BFGS: 14 12:12:30 -134.269070 3.002895 BFGS: 15 12:12:30 -134.716193 2.979764 BFGS: 16 12:12:30 -135.159770 2.955698 BFGS: 17 12:12:30 -135.599698 2.931747 BFGS: 18 12:12:30 -136.035766 2.905860 BFGS: 19 12:12:30 -136.467847 2.878939 BFGS: 20 12:12:30 -136.895792 2.850975 BFGS: 21 12:12:30 -137.319452 2.821953 BFGS: 22 12:12:30 -137.738670 2.791857 BFGS: 23 12:12:30 -138.153284 2.760664 BFGS: 24 12:12:30 -138.563132 2.728354 BFGS: 25 12:12:30 -138.968043 2.694901 BFGS: 26 12:12:30 -139.367846 2.660282 BFGS: 27 12:12:30 -139.762364 2.624469 BFGS: 28 12:12:30 -140.151416 2.587437 BFGS: 29 12:12:30 -140.534817 2.549159 BFGS: 30 12:12:30 -140.912379 2.509607 BFGS: 31 12:12:30 -141.283908 2.468752 BFGS: 32 12:12:30 -141.649207 2.426565 BFGS: 33 12:12:30 -142.008075 2.383018 BFGS: 34 12:12:30 -142.360309 2.338229 BFGS: 35 12:12:30 -142.705702 2.291869 BFGS: 36 12:12:30 -143.044030 2.244056 BFGS: 37 12:12:30 -143.375074 2.194757 BFGS: 38 12:12:30 -143.698609 2.143940 BFGS: 39 12:12:31 -144.014404 2.091572 BFGS: 40 12:12:31 -144.322224 2.037617 BFGS: 41 12:12:31 -144.621830 1.982043 BFGS: 42 12:12:31 -144.912975 1.924812 BFGS: 43 12:12:31 -145.195409 1.865890 BFGS: 44 12:12:31 -145.468876 1.805239 BFGS: 45 12:12:31 -145.733115 1.742822 BFGS: 46 12:12:31 -145.987928 1.679178 BFGS: 47 12:12:31 -146.232994 1.613188 BFGS: 48 12:12:31 -146.468007 1.545267 BFGS: 49 12:12:31 -146.692687 1.475410 BFGS: 50 12:12:31 -146.906743 1.403587 BFGS: 51 12:12:31 -147.109880 1.329757 BFGS: 52 12:12:31 -147.301793 1.253880 BFGS: 53 12:12:31 -147.482175 1.175914 BFGS: 54 12:12:31 -147.650708 1.095814 BFGS: 55 12:12:31 -147.807073 1.013538 BFGS: 56 12:12:31 -147.950939 0.929041 BFGS: 57 12:12:31 -148.081973 0.842280 BFGS: 58 12:12:31 -148.199840 0.753428 BFGS: 59 12:12:31 -148.304296 0.662455 BFGS: 60 12:12:31 -148.394881 0.568661 BFGS: 61 12:12:31 -148.471236 0.472411 BFGS: 62 12:12:31 -148.532998 0.373692 BFGS: 63 12:12:32 -148.579801 0.272477 BFGS: 64 12:12:32 -148.611282 0.168762 BFGS: 65 12:12:32 -148.627088 0.062605 BFGS: 66 12:12:32 -148.629017 0.008848 BFGS: 67 12:12:32 -148.629023 0.009889 BFGS: 68 12:12:32 -148.629064 0.014836 BFGS: 69 12:12:32 -148.629145 0.021843 BFGS: 70 12:12:32 -148.629376 0.036993 BFGS: 71 12:12:32 -148.629988 0.068558 BFGS: 72 12:12:32 -148.631406 0.122452 BFGS: 73 12:12:32 -148.632744 0.181583 BFGS: 74 12:12:32 -148.634298 0.245005 BFGS: 75 12:12:32 -148.636865 0.312852 BFGS: 76 12:12:32 -148.641560 0.381755 BFGS: 77 12:12:32 -148.649489 0.448370 BFGS: 78 12:12:32 -148.661674 0.512021 BFGS: 79 12:12:32 -148.678939 0.570868 BFGS: 80 12:12:32 -148.701700 0.624440 BFGS: 81 12:12:32 -148.729979 0.671413 BFGS: 82 12:12:32 -148.763384 0.712479 BFGS: 83 12:12:32 -148.801255 0.747605 BFGS: 84 12:12:32 -148.842760 0.777553 BFGS: 85 12:12:32 -148.887057 0.803747 BFGS: 86 12:12:32 -148.933251 0.825679 BFGS: 87 12:12:33 -148.980656 0.845305 BFGS: 88 12:12:33 -149.028841 0.863521 BFGS: 89 12:12:33 -149.077615 0.881463 BFGS: 90 12:12:33 -149.126929 0.899272 BFGS: 91 12:12:33 -149.176872 0.916485 BFGS: 92 12:12:33 -149.227691 0.934662 BFGS: 93 12:12:33 -149.279723 0.953746 BFGS: 94 12:12:33 -149.333530 0.974546 BFGS: 95 12:12:33 -149.389917 0.996709 BFGS: 96 12:12:33 -149.450088 1.021414 BFGS: 97 12:12:33 -149.515817 1.049842 BFGS: 98 12:12:33 -149.589743 1.082581 BFGS: 99 12:12:33 -149.675992 1.121725 BFGS: 100 12:12:33 -149.781149 1.168088 BFGS: 101 12:12:33 -149.916332 1.225276 BFGS: 102 12:12:33 -150.101797 1.334836 BFGS: 103 12:12:33 -150.375893 1.913302 BFGS: 104 12:12:33 -150.747759 2.687847 BFGS: 105 12:12:33 -151.177066 3.519256 BFGS: 106 12:12:33 -151.660643 4.353813 BFGS: 107 12:12:33 -152.193447 5.146641 BFGS: 108 12:12:33 -152.768122 5.862038 BFGS: 109 12:12:33 -153.376279 6.477004 BFGS: 110 12:12:33 -154.008307 6.978028 BFGS: 111 12:12:33 -154.655885 7.359596 BFGS: 112 12:12:34 -155.311675 7.618615 BFGS: 113 12:12:34 -155.969874 7.748916 BFGS: 114 12:12:34 -156.626363 7.736626 BFGS: 115 12:12:34 -157.280747 7.555912 BFGS: 116 12:12:34 -157.942023 7.174451 BFGS: 117 12:12:34 -158.620816 6.516167 BFGS: 118 12:12:34 -159.331704 5.533317 BFGS: 119 12:12:34 -160.090270 4.312104 BFGS: 120 12:12:34 -160.917687 4.690781 BFGS: 121 12:12:34 -161.837776 5.262553 BFGS: 122 12:12:34 -162.833664 5.826017 BFGS: 123 12:12:34 -163.761834 6.254419 BFGS: 124 12:12:34 -164.639129 6.563614 BFGS: 125 12:12:34 -165.460159 7.906261 BFGS: 126 12:12:34 -166.220052 9.072846 BFGS: 127 12:12:34 -166.926189 9.982185 BFGS: 128 12:12:34 -167.583201 10.681282 BFGS: 129 12:12:34 -168.196911 11.219402 BFGS: 130 12:12:34 -168.772602 11.631437 BFGS: 131 12:12:34 -169.315753 11.942836 BFGS: 132 12:12:34 -169.831032 12.184431 BFGS: 133 12:12:34 -170.324364 12.354745 BFGS: 134 12:12:34 -170.796693 12.473079 BFGS: 135 12:12:34 -171.251065 12.549265 BFGS: 136 12:12:34 -171.689625 12.588948 BFGS: 137 12:12:34 -172.113886 12.597994 BFGS: 138 12:12:34 -172.525163 12.580377 BFGS: 139 12:12:35 -172.924424 12.539232 BFGS: 140 12:12:35 -173.312261 12.475750 BFGS: 141 12:12:35 -173.688658 12.394706 BFGS: 142 12:12:35 -174.054475 12.296652 BFGS: 143 12:12:35 -174.410018 12.180349 BFGS: 144 12:12:35 -174.755756 12.054215 BFGS: 145 12:12:35 -175.091072 11.903987 BFGS: 146 12:12:35 -175.416646 11.734134 BFGS: 147 12:12:35 -175.732273 11.546146 BFGS: 148 12:12:35 -176.038475 11.337376 BFGS: 149 12:12:35 -176.334332 11.109999 BFGS: 150 12:12:35 -176.620074 10.863952 BFGS: 151 12:12:35 -176.896285 10.591861 BFGS: 152 12:12:35 -177.163354 10.305227 BFGS: 153 12:12:35 -177.421462 10.001026 BFGS: 154 12:12:35 -177.670663 9.696016 BFGS: 155 12:12:35 -177.912245 9.376988 BFGS: 156 12:12:35 -178.146409 9.058110 BFGS: 157 12:12:35 -178.373577 8.744691 BFGS: 158 12:12:35 -178.596696 8.431248 BFGS: 159 12:12:35 -178.814949 8.125709 BFGS: 160 12:12:35 -179.029982 7.826128 BFGS: 161 12:12:35 -179.242307 7.537689 BFGS: 162 12:12:35 -179.453675 7.251658 BFGS: 163 12:12:35 -179.665109 6.973161 BFGS: 164 12:12:35 -179.877598 6.697772 BFGS: 165 12:12:35 -180.091165 6.422412 BFGS: 166 12:12:35 -180.315155 6.132206 BFGS: 167 12:12:36 -180.566856 5.806541 BFGS: 168 12:12:36 -180.880393 5.410582 BFGS: 169 12:12:36 -181.335040 4.886384 BFGS: 170 12:12:36 -181.881735 4.361900 BFGS: 171 12:12:36 -182.460902 4.510828 BFGS: 172 12:12:36 -183.089099 5.232077 BFGS: 173 12:12:36 -183.764369 5.867239 BFGS: 174 12:12:36 -184.476682 6.393992 BFGS: 175 12:12:36 -185.215432 6.806023 BFGS: 176 12:12:36 -185.970444 7.108687 BFGS: 177 12:12:36 -186.732908 7.313678 BFGS: 178 12:12:36 -187.495287 7.433597 BFGS: 179 12:12:36 -188.250124 7.480328 BFGS: 180 12:12:36 -189.005571 7.438018 BFGS: 181 12:12:36 -189.760642 7.304550 BFGS: 182 12:12:36 -190.512124 7.077180 BFGS: 183 12:12:36 -191.256201 6.755142 BFGS: 184 12:12:36 -191.990150 6.340448 BFGS: 185 12:12:36 -192.713860 5.838244 BFGS: 186 12:12:36 -193.430954 5.260987 BFGS: 187 12:12:36 -194.129940 4.632843 BFGS: 188 12:12:36 -194.689133 4.112260 BFGS: 189 12:12:36 -195.163792 3.697114 BFGS: 190 12:12:36 -195.587443 3.335840 BFGS: 191 12:12:36 -195.982319 3.022862 BFGS: 192 12:12:36 -196.361810 2.741385 BFGS: 193 12:12:36 -196.737820 2.471189 BFGS: 194 12:12:37 -197.117493 2.394336 BFGS: 195 12:12:37 -197.509494 2.581868 BFGS: 196 12:12:37 -197.924306 2.787488 BFGS: 197 12:12:37 -198.374574 3.017967 BFGS: 198 12:12:37 -198.875768 3.280517 BFGS: 199 12:12:37 -199.446552 3.581834 BFGS: 200 12:12:37 -200.107483 3.926091 BFGS: 201 12:12:37 -200.880908 4.314207 BFGS: 202 12:12:37 -201.786189 4.744410 BFGS: 203 12:12:37 -202.835740 5.200610 BFGS: 204 12:12:37 -204.009302 5.663064 BFGS: 205 12:12:37 -205.328733 6.120360 BFGS: 206 12:12:37 -206.776885 6.551211 BFGS: 207 12:12:37 -208.273451 6.921221 BFGS: 208 12:12:37 -209.793795 7.221691 BFGS: 209 12:12:37 -211.355630 7.455520 BFGS: 210 12:12:37 -212.982818 7.623254 BFGS: 211 12:12:37 -214.700002 7.721792 BFGS: 212 12:12:37 -216.528667 7.744956 BFGS: 213 12:12:37 -218.485456 7.686135 BFGS: 214 12:12:37 -220.566946 7.536647 BFGS: 215 12:12:37 -222.572844 7.577796 BFGS: 216 12:12:37 -224.472110 7.935185 BFGS: 217 12:12:37 -226.250969 8.295888 BFGS: 218 12:12:37 -227.903698 8.652378 BFGS: 219 12:12:37 -229.434266 8.995513 BFGS: 220 12:12:37 -230.901093 9.310226 BFGS: 221 12:12:38 -232.678759 9.439988 BFGS: 222 12:12:38 -234.429155 9.539825 BFGS: 223 12:12:38 -236.137271 9.582999 BFGS: 224 12:12:38 -237.847439 9.583444 BFGS: 225 12:12:38 -239.593843 9.548107 BFGS: 226 12:12:38 -241.418979 9.482108 BFGS: 227 12:12:38 -243.370669 9.394558 BFGS: 228 12:12:38 -245.493229 9.288095 BFGS: 229 12:12:38 -247.786610 9.161431 BFGS: 230 12:12:38 -249.825831 9.032871 BFGS: 231 12:12:38 -251.684457 8.896210 BFGS: 232 12:12:38 -253.508009 8.731511 BFGS: 233 12:12:38 -255.254269 8.547034 BFGS: 234 12:12:38 -256.961706 8.341031 BFGS: 235 12:12:38 -258.699520 8.116706 BFGS: 236 12:12:38 -260.481415 7.851308 BFGS: 237 12:12:38 -262.505986 7.547911 BFGS: 238 12:12:38 -264.551063 7.770645 BFGS: 239 12:12:38 -266.724325 7.910615 BFGS: 240 12:12:38 -268.715371 7.965900 BFGS: 241 12:12:38 -270.915533 7.972016 BFGS: 242 12:12:38 -272.897353 7.921087 BFGS: 243 12:12:38 -275.117502 7.835793 BFGS: 244 12:12:38 -276.818681 7.727459 BFGS: 245 12:12:38 -278.565459 7.889241 BFGS: 246 12:12:39 -280.063272 8.103659 BFGS: 247 12:12:39 -281.532761 8.311796 BFGS: 248 12:12:39 -282.987400 8.509289 BFGS: 249 12:12:39 -284.526675 8.730048 BFGS: 250 12:12:39 -286.181165 8.993501 BFGS: 251 12:12:39 -287.893007 9.270885 BFGS: 252 12:12:39 -289.652594 9.554990 BFGS: 253 12:12:39 -291.544822 9.869908 BFGS: 254 12:12:39 -293.406350 10.176243 BFGS: 255 12:12:39 -295.230393 10.457306 BFGS: 256 12:12:39 -297.042019 10.707407 BFGS: 257 12:12:39 -298.865516 10.917640 BFGS: 258 12:12:39 -300.784462 11.080127 BFGS: 259 12:12:39 -302.560767 11.169294 BFGS: 260 12:12:39 -304.155519 11.187776 BFGS: 261 12:12:39 -305.577168 11.152191 BFGS: 262 12:12:39 -306.862792 11.076751 BFGS: 263 12:12:39 -308.029103 10.975322 BFGS: 264 12:12:39 -309.110077 10.852906 BFGS: 265 12:12:39 -310.122616 10.717277 BFGS: 266 12:12:39 -311.074004 10.577779 BFGS: 267 12:12:39 -311.985748 10.433359 BFGS: 268 12:12:39 -312.861340 10.292318 BFGS: 269 12:12:39 -313.723424 10.144000 BFGS: 270 12:12:39 -314.563305 10.000798 BFGS: 271 12:12:40 -315.397612 9.851836 BFGS: 272 12:12:40 -316.220935 9.700994 BFGS: 273 12:12:40 -317.045563 9.542967 BFGS: 274 12:12:40 -317.861766 9.384680 BFGS: 275 12:12:40 -318.677897 9.217385 BFGS: 276 12:12:40 -319.485866 9.049261 BFGS: 277 12:12:40 -320.290243 8.874266 BFGS: 278 12:12:40 -321.085806 8.697243 BFGS: 279 12:12:40 -321.873391 8.515717 BFGS: 280 12:12:40 -322.649001 8.333649 BFGS: 281 12:12:40 -323.403647 8.159931 BFGS: 282 12:12:40 -324.158341 7.964733 BFGS: 283 12:12:40 -324.880643 7.795980 BFGS: 284 12:12:40 -325.601887 7.605179 BFGS: 285 12:12:40 -326.289019 7.443055 BFGS: 286 12:12:40 -326.971737 7.261010 BFGS: 287 12:12:40 -327.622664 7.110218 BFGS: 288 12:12:40 -328.270191 6.937781 BFGS: 289 12:12:40 -328.883722 6.807830 BFGS: 290 12:12:40 -329.501335 6.878946 BFGS: 291 12:12:40 -330.082118 7.057897 BFGS: 292 12:12:40 -330.672650 7.191838 BFGS: 293 12:12:40 -331.226588 7.335665 BFGS: 294 12:12:40 -331.792495 7.436930 BFGS: 295 12:12:41 -332.327481 7.549637 BFGS: 296 12:12:41 -332.874844 7.624733 BFGS: 297 12:12:41 -333.396091 7.712364 BFGS: 298 12:12:41 -333.929614 7.768067 BFGS: 299 12:12:41 -334.437032 7.842060 BFGS: 300 12:12:41 -334.960669 7.883091 BFGS: 301 12:12:41 -335.465475 7.938064 BFGS: 302 12:12:41 -335.978048 7.974663 BFGS: 303 12:12:41 -336.481514 8.015630 BFGS: 304 12:12:41 -336.987016 8.048161 BFGS: 305 12:12:41 -337.487016 8.082479 BFGS: 306 12:12:41 -337.986350 8.113157 BFGS: 307 12:12:41 -338.481991 8.144006 BFGS: 308 12:12:41 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1348 12:13:34 -444.189483 0.405075 BFGS: 1349 12:13:34 -444.189613 0.404861 BFGS: 1350 12:13:34 -444.189742 0.404640 BFGS: 1351 12:13:34 -444.189871 0.404413 BFGS: 1352 12:13:35 -444.190000 0.404179 BFGS: 1353 12:13:35 -444.190129 0.403939 BFGS: 1354 12:13:35 -444.190257 0.403692 BFGS: 1355 12:13:35 -444.190385 0.403439 BFGS: 1356 12:13:35 -444.190512 0.403179 BFGS: 1357 12:13:35 -444.190639 0.402912 BFGS: 1358 12:13:35 -444.190766 0.402638 BFGS: 1359 12:13:35 -444.190893 0.402358 BFGS: 1360 12:13:35 -444.191019 0.402071 BFGS: 1361 12:13:35 -444.191144 0.401776 BFGS: 1362 12:13:35 -444.191270 0.401475 BFGS: 1363 12:13:35 -444.191395 0.401167 BFGS: 1364 12:13:35 -444.191519 0.400852 BFGS: 1365 12:13:35 -444.191644 0.400529 BFGS: 1366 12:13:35 -444.191768 0.400200 BFGS: 1367 12:13:35 -444.191890 0.399780 BFGS: 1368 12:13:35 -444.192014 0.399451 BFGS: 1369 12:13:35 -444.192137 0.399092 BFGS: 1370 12:13:35 -444.192259 0.398739 BFGS: 1371 12:13:36 -444.192382 0.398372 BFGS: 1372 12:13:36 -444.192503 0.398000 BFGS: 1373 12:13:36 -444.192625 0.397619 BFGS: 1374 12:13:36 -444.192746 0.397231 BFGS: 1375 12:13:36 -444.192867 0.396835 BFGS: 1376 12:13:36 -444.192988 0.396431 BFGS: 1377 12:13:36 -444.193108 0.396020 BFGS: 1378 12:13:36 -444.193228 0.395601 BFGS: 1379 12:13:36 -444.193347 0.395174 BFGS: 1380 12:13:36 -444.193466 0.394739 BFGS: 1381 12:13:36 -444.193585 0.394296 BFGS: 1382 12:13:36 -444.193703 0.393845 BFGS: 1383 12:13:36 -444.193822 0.393385 BFGS: 1384 12:13:36 -444.193939 0.392918 BFGS: 1385 12:13:36 -444.194057 0.392442 BFGS: 1386 12:13:36 -444.194174 0.391958 BFGS: 1387 12:13:36 -444.194291 0.391466 BFGS: 1388 12:13:36 -444.194407 0.390964 BFGS: 1389 12:13:36 -444.194523 0.390455 BFGS: 1390 12:13:36 -444.194639 0.389936 BFGS: 1391 12:13:37 -444.194754 0.389409 BFGS: 1392 12:13:37 -444.194869 0.388873 BFGS: 1393 12:13:37 -444.194984 0.388328 BFGS: 1394 12:13:37 -444.195099 0.387774 BFGS: 1395 12:13:37 -444.195213 0.387210 BFGS: 1396 12:13:37 -444.195326 0.386638 BFGS: 1397 12:13:37 -444.195440 0.386056 BFGS: 1398 12:13:37 -444.195553 0.385465 BFGS: 1399 12:13:37 -444.195666 0.384865 BFGS: 1400 12:13:37 -444.195778 0.384254 BFGS: 1401 12:13:37 -444.195890 0.383635 BFGS: 1402 12:13:37 -444.196002 0.383005 BFGS: 1403 12:13:37 -444.196114 0.382366 BFGS: 1404 12:13:37 -444.196225 0.381716 BFGS: 1405 12:13:37 -444.196336 0.381057 BFGS: 1406 12:13:37 -444.196446 0.380387 BFGS: 1407 12:13:37 -444.196557 0.379708 BFGS: 1408 12:13:37 -444.196667 0.379017 BFGS: 1409 12:13:37 -444.196776 0.378317 BFGS: 1410 12:13:38 -444.196886 0.377605 BFGS: 1411 12:13:38 -444.196995 0.376884 BFGS: 1412 12:13:38 -444.197103 0.376151 BFGS: 1413 12:13:38 -444.197212 0.375407 BFGS: 1414 12:13:38 -444.197320 0.374652 BFGS: 1415 12:13:38 -444.197427 0.373886 BFGS: 1416 12:13:38 -444.197535 0.373109 BFGS: 1417 12:13:38 -444.197642 0.372320 BFGS: 1418 12:13:38 -444.197749 0.371519 BFGS: 1419 12:13:38 -444.197855 0.370707 BFGS: 1420 12:13:38 -444.197962 0.369883 BFGS: 1421 12:13:38 -444.198068 0.369047 BFGS: 1422 12:13:38 -444.198173 0.368199 BFGS: 1423 12:13:38 -444.198279 0.367338 BFGS: 1424 12:13:38 -444.198384 0.366465 BFGS: 1425 12:13:38 -444.198489 0.365580 BFGS: 1426 12:13:38 -444.198593 0.364681 BFGS: 1427 12:13:38 -444.198697 0.363770 BFGS: 1428 12:13:38 -444.198801 0.362846 BFGS: 1429 12:13:38 -444.198905 0.361908 BFGS: 1430 12:13:39 -444.199008 0.360957 BFGS: 1431 12:13:39 -444.199111 0.359992 BFGS: 1432 12:13:39 -444.199214 0.359014 BFGS: 1433 12:13:39 -444.199316 0.358021 BFGS: 1434 12:13:39 -444.199419 0.357014 BFGS: 1435 12:13:39 -444.199521 0.355993 BFGS: 1436 12:13:39 -444.199622 0.354957 BFGS: 1437 12:13:39 -444.199724 0.353907 BFGS: 1438 12:13:39 -444.199825 0.352841 BFGS: 1439 12:13:39 -444.199926 0.351760 BFGS: 1440 12:13:39 -444.200026 0.350664 BFGS: 1441 12:13:39 -444.200126 0.349551 BFGS: 1442 12:13:39 -444.200227 0.348423 BFGS: 1443 12:13:39 -444.200326 0.347279 BFGS: 1444 12:13:39 -444.200426 0.346118 BFGS: 1445 12:13:39 -444.200525 0.344940 BFGS: 1446 12:13:39 -444.200624 0.343746 BFGS: 1447 12:13:39 -444.200723 0.342534 BFGS: 1448 12:13:39 -444.200822 0.341304 BFGS: 1449 12:13:39 -444.200920 0.340056 BFGS: 1450 12:13:40 -444.201018 0.338791 BFGS: 1451 12:13:40 -444.201116 0.337506 BFGS: 1452 12:13:40 -444.201213 0.336203 BFGS: 1453 12:13:40 -444.201311 0.334881 BFGS: 1454 12:13:40 -444.201408 0.333539 BFGS: 1455 12:13:40 -444.201505 0.332177 BFGS: 1456 12:13:40 -444.201602 0.330794 BFGS: 1457 12:13:40 -444.201698 0.329391 BFGS: 1458 12:13:40 -444.201794 0.327967 BFGS: 1459 12:13:40 -444.201890 0.326522 BFGS: 1460 12:13:40 -444.201986 0.325054 BFGS: 1461 12:13:40 -444.202082 0.323564 BFGS: 1462 12:13:40 -444.202177 0.322051 BFGS: 1463 12:13:40 -444.202273 0.320515 BFGS: 1464 12:13:40 -444.202368 0.318955 BFGS: 1465 12:13:40 -444.202462 0.317370 BFGS: 1466 12:13:40 -444.202557 0.315761 BFGS: 1467 12:13:40 -444.202652 0.314125 BFGS: 1468 12:13:40 -444.202746 0.312464 BFGS: 1469 12:13:41 -444.202840 0.310776 BFGS: 1470 12:13:41 -444.202934 0.309060 BFGS: 1471 12:13:41 -444.203028 0.307317 BFGS: 1472 12:13:41 -444.203122 0.305544 BFGS: 1473 12:13:41 -444.203215 0.303742 BFGS: 1474 12:13:41 -444.203309 0.301910 BFGS: 1475 12:13:41 -444.203402 0.300047 BFGS: 1476 12:13:41 -444.203495 0.298151 BFGS: 1477 12:13:41 -444.203588 0.296223 BFGS: 1478 12:13:41 -444.203681 0.294261 BFGS: 1479 12:13:41 -444.203774 0.292263 BFGS: 1480 12:13:41 -444.203866 0.290230 BFGS: 1481 12:13:41 -444.203959 0.288160 BFGS: 1482 12:13:41 -444.204052 0.286052 BFGS: 1483 12:13:41 -444.204144 0.283904 BFGS: 1484 12:13:41 -444.204237 0.281716 BFGS: 1485 12:13:41 -444.204329 0.279485 BFGS: 1486 12:13:41 -444.204421 0.277210 BFGS: 1487 12:13:41 -444.204514 0.274891 BFGS: 1488 12:13:41 -444.204606 0.272524 BFGS: 1489 12:13:42 -444.204698 0.270109 BFGS: 1490 12:13:42 -444.204791 0.267643 BFGS: 1491 12:13:42 -444.204883 0.265124 BFGS: 1492 12:13:42 -444.204976 0.262550 BFGS: 1493 12:13:42 -444.205068 0.259919 BFGS: 1494 12:13:42 -444.205161 0.257228 BFGS: 1495 12:13:42 -444.205253 0.254475 BFGS: 1496 12:13:42 -444.205346 0.251656 BFGS: 1497 12:13:42 -444.205439 0.248767 BFGS: 1498 12:13:42 -444.205533 0.245807 BFGS: 1499 12:13:42 -444.205626 0.242769 BFGS: 1500 12:13:42 -444.205720 0.239651 BFGS: 1501 12:13:42 -444.205814 0.236448 BFGS: 1502 12:13:42 -444.205908 0.233154 BFGS: 1503 12:13:42 -444.206003 0.229763 BFGS: 1504 12:13:42 -444.206098 0.226270 BFGS: 1505 12:13:42 -444.206193 0.222666 BFGS: 1506 12:13:42 -444.206289 0.218944 BFGS: 1507 12:13:42 -444.206386 0.215094 BFGS: 1508 12:13:43 -444.206483 0.211106 BFGS: 1509 12:13:43 -444.206581 0.206968 BFGS: 1510 12:13:43 -444.206680 0.202665 BFGS: 1511 12:13:43 -444.206780 0.198182 BFGS: 1512 12:13:43 -444.206881 0.193497 BFGS: 1513 12:13:43 -444.206984 0.188589 BFGS: 1514 12:13:43 -444.207087 0.183427 BFGS: 1515 12:13:43 -444.207193 0.177979 BFGS: 1516 12:13:43 -444.207300 0.172199 BFGS: 1517 12:13:43 -444.207410 0.166031 BFGS: 1518 12:13:43 -444.207523 0.159400 BFGS: 1519 12:13:43 -444.207639 0.152205 BFGS: 1520 12:13:43 -444.207760 0.144299 BFGS: 1521 12:13:43 -444.207886 0.140191 BFGS: 1522 12:13:43 -444.208020 0.140442 BFGS: 1523 12:13:43 -444.208166 0.140396 BFGS: 1524 12:13:43 -444.208329 0.139827 BFGS: 1525 12:13:43 -444.208530 0.137972 BFGS: 1526 12:13:43 -444.208728 0.132622 BFGS: 1527 12:13:43 -444.208802 0.129589 BFGS: 1528 12:13:44 -444.208864 0.127229 BFGS: 1529 12:13:44 -444.208923 0.125088 BFGS: 1530 12:13:44 -444.208980 0.123060 BFGS: 1531 12:13:44 -444.209036 0.121099 BFGS: 1532 12:13:44 -444.209090 0.119183 BFGS: 1533 12:13:44 -444.209144 0.117296 BFGS: 1534 12:13:44 -444.209197 0.115430 BFGS: 1535 12:13:44 -444.209250 0.113578 BFGS: 1536 12:13:44 -444.209301 0.111736 BFGS: 1537 12:13:44 -444.209351 0.109902 BFGS: 1538 12:13:44 -444.209400 0.108072 BFGS: 1539 12:13:44 -444.209449 0.106247 BFGS: 1540 12:13:44 -444.209496 0.104424 BFGS: 1541 12:13:44 -444.209543 0.102604 BFGS: 1542 12:13:44 -444.209589 0.100785 BFGS: 1543 12:13:44 -444.209633 0.098967 BFGS: 1544 12:13:44 -444.209677 0.097151 BFGS: 1545 12:13:44 -444.209720 0.095336 BFGS: 1546 12:13:44 -444.209762 0.093521 BFGS: 1547 12:13:45 -444.209803 0.091708 BFGS: 1548 12:13:45 -444.209844 0.089895 BFGS: 1549 12:13:45 -444.209883 0.088083 BFGS: 1550 12:13:45 -444.209921 0.086271 BFGS: 1551 12:13:45 -444.209959 0.084461 BFGS: 1552 12:13:45 -444.209995 0.082651 BFGS: 1553 12:13:45 -444.210031 0.080841 BFGS: 1554 12:13:45 -444.210066 0.079033 BFGS: 1555 12:13:45 -444.210100 0.077225 BFGS: 1556 12:13:45 -444.210133 0.075417 BFGS: 1557 12:13:45 -444.210165 0.073611 BFGS: 1558 12:13:45 -444.210196 0.071804 BFGS: 1559 12:13:45 -444.210226 0.069999 BFGS: 1560 12:13:45 -444.210255 0.068194 BFGS: 1561 12:13:45 -444.210284 0.066389 BFGS: 1562 12:13:45 -444.210311 0.064586 BFGS: 1563 12:13:45 -444.210338 0.062782 BFGS: 1564 12:13:45 -444.210364 0.060979 BFGS: 1565 12:13:45 -444.210389 0.059177 BFGS: 1566 12:13:45 -444.210413 0.057375 BFGS: 1567 12:13:46 -444.210436 0.055574 BFGS: 1568 12:13:46 -444.210458 0.053773 BFGS: 1569 12:13:46 -444.210479 0.051972 BFGS: 1570 12:13:46 -444.210499 0.050172 BFGS: 1571 12:13:46 -444.210519 0.048372 BFGS: 1572 12:13:46 -444.210537 0.046572 BFGS: 1573 12:13:46 -444.210555 0.044773 BFGS: 1574 12:13:46 -444.210572 0.042974 BFGS: 1575 12:13:46 -444.210588 0.041175 BFGS: 1576 12:13:46 -444.210603 0.039376 BFGS: 1577 12:13:46 -444.210617 0.037577 BFGS: 1578 12:13:46 -444.210630 0.035778 BFGS: 1579 12:13:46 -444.210643 0.033979 BFGS: 1580 12:13:46 -444.210654 0.032179 BFGS: 1581 12:13:46 -444.210665 0.030380 BFGS: 1582 12:13:46 -444.210674 0.028579 BFGS: 1583 12:13:46 -444.210683 0.026778 BFGS: 1584 12:13:46 -444.210691 0.024976 BFGS: 1585 12:13:46 -444.210698 0.023174 BFGS: 1586 12:13:46 -444.210704 0.021369 BFGS: 1587 12:13:47 -444.210709 0.019563 BFGS: 1588 12:13:47 -444.210714 0.017774 BFGS: 1589 12:13:47 -444.210717 0.015979 BFGS: 1590 12:13:47 -444.210720 0.014160 BFGS: 1591 12:13:47 -444.210722 0.013622 BFGS: 1592 12:13:47 -444.210723 0.014118 BFGS: 1593 12:13:47 -444.210723 0.014381 BFGS: 1594 12:13:47 -444.210723 0.014408 BFGS: 1595 12:13:47 -444.210724 0.014321 BFGS: 1596 12:13:47 -444.210725 0.013759 BFGS: 1597 12:13:47 -444.210729 0.011722 BFGS: 1598 12:13:47 -444.210734 0.007540 BFGS: 1599 12:13:47 -444.210739 0.003019 BFGS: 1600 12:13:47 -444.210741 0.002230 BFGS: 1601 12:13:47 -444.210742 0.000782 BFGS: 1602 12:13:47 -444.210742 0.000148 BFGS: 1603 12:13:47 -444.210742 0.000123 BFGS: 1604 12:13:47 -444.210742 0.000125 BFGS: 1605 12:13:47 -444.210742 0.000089 BFGS: 1606 12:13:48 -444.210742 0.000028 BFGS: 1607 12:13:48 -444.210742 0.000006 BFGS: 1608 12:13:48 -444.210742 0.000003 BFGS: 1609 12:13:48 -444.210742 0.000002 BFGS: 1610 12:13:48 -444.210742 0.000001 BFGS: 1611 12:13:48 -444.210742 0.000000 BFGS: 1612 12:13:48 -444.210742 0.000000 BFGS: 1613 12:13:48 -444.210742 0.000000 BFGS: 1614 12:13:48 -444.210742 0.000000 Minimization converged after 1614 steps. Maximum force component: 1.1560620592602783e-08 eV/Angstrom Maximum stress component: 1.5260327889225663e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 6.83070792e-01] [0.00000000e+00 4.76499606e-28 7.99207250e-01] [0.00000000e+00 5.95624507e-28 9.26289944e-01] [0.00000000e+00 0.00000000e+00 4.17504861e-02] [0.00000000e+00 3.40356861e-28 5.65850821e-01] [0.00000000e+00 2.68881920e-27 1.56422399e-01] [7.77217658e-28 0.00000000e+00 4.47799691e-01] [7.16850301e-28 0.00000000e+00 2.74668148e-01] [3.33333333e-01 6.66666667e-01 7.79378857e-01] [3.33333333e-01 6.66666667e-01 8.94332553e-01] [3.33333333e-01 6.66666667e-01 9.89678691e-03] [3.33333333e-01 6.66666667e-01 1.38779940e-01] [3.33333333e-01 6.66666667e-01 6.53922257e-01] [3.33333333e-01 6.66666667e-01 4.63857435e-01] [3.33333333e-01 6.66666667e-01 2.59628491e-01] [6.66666667e-01 3.33333333e-01 6.70005362e-01] [6.66666667e-01 3.33333333e-01 3.61375744e-01] [6.66666667e-01 3.33333333e-01 8.11686156e-01] [6.66666667e-01 3.33333333e-01 9.68099608e-01] [6.66666667e-01 3.33333333e-01 1.23786419e-01] [6.66666667e-01 3.33333333e-01 4.79358979e-01] [6.66666667e-01 3.33333333e-01 2.43471942e-01] [0.00000000e+00 0.00000000e+00 5.06621992e-01] [1.31997715e-28 2.72285489e-28 3.84168468e-01] [0.00000000e+00 0.00000000e+00 2.16905172e-01] [0.00000000e+00 0.00000000e+00 9.92974859e-02] [0.00000000e+00 0.00000000e+00 9.84912671e-01] [0.00000000e+00 0.00000000e+00 8.63308312e-01] [0.00000000e+00 0.00000000e+00 7.40886315e-01] [0.00000000e+00 0.00000000e+00 6.25983745e-01] [3.33333333e-01 6.66666667e-01 5.89342095e-01] [3.33333333e-01 6.66666667e-01 4.02526080e-01] [3.33333333e-01 6.66666667e-01 7.13612143e-01] [3.33333333e-01 6.66666667e-01 1.99234256e-01] [3.33333333e-01 6.66666667e-01 8.36667680e-01] [3.33333333e-01 6.66666667e-01 7.32129245e-02] [3.33333333e-01 6.66666667e-01 9.51218931e-01] [6.66666667e-01 3.33333333e-01 2.90103514e-02] [6.66666667e-01 3.33333333e-01 9.07197480e-01] [6.66666667e-01 3.33333333e-01 1.82053723e-01] [6.66666667e-01 3.33333333e-01 7.52551093e-01] [6.66666667e-01 3.33333333e-01 6.08248522e-01] [6.66666667e-01 3.33333333e-01 3.02187663e-01] [6.66666667e-01 3.33333333e-01 4.21701926e-01]] cellpar = Cell([[3.4256679259739333, 5.958555266384344e-17, 2.3141830445953713e-16], [-1.7128339629869667, 2.9667154488230367, 1.968638741167074e-14], [4.124666245092619e-15, 4.2392466237941544e-13, 35.95715110671685]]) forces = [[ 2.52303320e-25 2.59312132e-23 2.19947702e-09] [-7.10130948e-25 -7.29857895e-23 -6.19063078e-09] [ 9.34329760e-25 9.60284795e-23 8.14510420e-09] [-8.75557739e-26 -8.99880128e-24 -7.63275379e-10] [-8.25209873e-25 -8.48133633e-23 -7.19384171e-09] [ 2.17673100e-25 2.23719908e-23 1.89758494e-09] [-4.75398527e-25 -4.88604770e-23 -4.14432967e-09] [ 1.23063033e-25 1.26481639e-23 1.07281312e-09] [ 7.12346698e-28 7.32135198e-26 6.20994678e-12] [-7.22722362e-26 -7.42799090e-24 -6.30039757e-10] [-9.78826440e-25 -1.00601756e-22 -8.53300804e-09] [-4.57039655e-26 -4.69735901e-24 -3.98428453e-10] [-2.28292468e-25 -2.34634275e-23 -1.99016024e-09] [ 7.59621967e-26 7.80723740e-24 6.62207321e-10] [-9.08501237e-26 -9.33738774e-24 -7.91994172e-10] [-6.28366014e-26 -6.45821587e-24 -5.47783757e-10] [ 3.93504888e-26 4.04585561e-24 3.43167089e-10] [ 3.73838355e-25 3.84223326e-23 3.25896968e-09] [ 4.51187157e-26 4.63720825e-24 3.93326486e-10] [-4.72764176e-26 -4.85897238e-24 -4.12136447e-10] [-1.60360929e-25 -1.64815645e-23 -1.39796090e-09] [ 1.77520943e-25 1.82452352e-23 1.54755488e-09] [ 1.32612568e-24 1.36296454e-22 1.15606206e-08] [-1.26541779e-25 -1.30057022e-23 -1.10313941e-09] [-1.07391231e-25 -1.10374485e-23 -9.36192773e-10] [-1.89591651e-25 -1.94858376e-23 -1.65278237e-09] [-1.99029414e-25 -2.04558314e-23 -1.73505692e-09] [-1.67639723e-25 -1.72296639e-23 -1.46141445e-09] [ 2.93023006e-25 3.01162983e-23 2.55445456e-09] [ 1.66393169e-26 1.71015456e-24 1.45054750e-10] [ 3.17384953e-25 3.26201688e-23 2.76683204e-09] [-4.42284223e-27 -4.54570573e-25 -3.85565272e-11] [ 3.45340676e-25 3.54934001e-23 3.01053858e-09] [ 1.91868003e-27 1.97197964e-25 1.67262667e-11] [-9.73002084e-26 -1.00003141e-23 -8.48223368e-10] [ 2.55419993e-26 2.62515384e-24 2.22664689e-10] [ 4.33522856e-25 4.45565822e-23 3.77927471e-09] [-3.42749519e-26 -3.52270864e-24 -2.98794994e-10] [-7.55845731e-26 -7.76842603e-24 -6.58915353e-10] [ 2.07280549e-26 2.13038659e-24 1.80698693e-10] [-1.26260861e-25 -1.29768301e-23 -1.10069048e-09] [ 9.36874575e-26 9.62900304e-24 8.16728886e-10] [-2.21086663e-25 -2.27228298e-23 -1.92734299e-09] [ 2.00390832e-26 2.05957551e-24 1.74692520e-10]] stress = [-5.51497545e-11 -5.51497545e-11 1.52603279e-10 -6.42215959e-25 4.70298872e-25 9.77335248e-27] energy per atom = -10.095698679871553 =============================================== ==== 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 12:13:52 -127.808332 3.217551 BFGS: 1 12:13:52 -128.249563 3.206196 BFGS: 2 12:13:52 -128.727693 3.193200 BFGS: 3 12:13:52 -129.203817 3.179518 BFGS: 4 12:13:52 -129.677831 3.165134 BFGS: 5 12:13:52 -130.149629 3.150031 BFGS: 6 12:13:52 -130.619102 3.134189 BFGS: 7 12:13:52 -131.086136 3.117592 BFGS: 8 12:13:52 -131.550618 3.100221 BFGS: 9 12:13:52 -132.012428 3.082057 BFGS: 10 12:13:52 -132.471447 3.063080 BFGS: 11 12:13:52 -132.927550 3.043272 BFGS: 12 12:13:52 -133.380610 3.022613 BFGS: 13 12:13:52 -133.830500 3.001083 BFGS: 14 12:13:52 -134.279369 3.002380 BFGS: 15 12:13:52 -134.726408 2.979238 BFGS: 16 12:13:52 -135.169899 2.955158 BFGS: 17 12:13:52 -135.609751 2.931194 BFGS: 18 12:13:52 -136.045726 2.905293 BFGS: 19 12:13:52 -136.477708 2.878357 BFGS: 20 12:13:52 -136.905552 2.850378 BFGS: 21 12:13:52 -137.329105 2.821342 BFGS: 22 12:13:52 -137.748212 2.791230 BFGS: 23 12:13:52 -138.162711 2.760022 BFGS: 24 12:13:52 -138.572439 2.727697 BFGS: 25 12:13:52 -138.977226 2.694228 BFGS: 26 12:13:52 -139.376899 2.659593 BFGS: 27 12:13:52 -139.771283 2.623765 BFGS: 28 12:13:52 -140.160196 2.586718 BFGS: 29 12:13:52 -140.543453 2.548424 BFGS: 30 12:13:53 -140.920865 2.508856 BFGS: 31 12:13:53 -141.292240 2.467985 BFGS: 32 12:13:53 -141.657380 2.425782 BFGS: 33 12:13:53 -142.016083 2.382219 BFGS: 34 12:13:53 -142.368155 2.337414 BFGS: 35 12:13:53 -142.713372 2.291038 BFGS: 36 12:13:53 -143.051519 2.243210 BFGS: 37 12:13:53 -143.382377 2.193895 BFGS: 38 12:13:53 -143.705720 2.143063 BFGS: 39 12:13:53 -144.021317 2.090679 BFGS: 40 12:13:53 -144.328934 2.036710 BFGS: 41 12:13:53 -144.628331 1.981120 BFGS: 42 12:13:53 -144.919262 1.923875 BFGS: 43 12:13:53 -145.201477 1.864939 BFGS: 44 12:13:53 -145.474719 1.804274 BFGS: 45 12:13:53 -145.738752 1.742418 BFGS: 46 12:13:53 -145.993351 1.678257 BFGS: 47 12:13:53 -146.238172 1.612207 BFGS: 48 12:13:53 -146.472938 1.544263 BFGS: 49 12:13:53 -146.697367 1.474394 BFGS: 50 12:13:53 -146.911168 1.402561 BFGS: 51 12:13:53 -147.114044 1.328724 BFGS: 52 12:13:53 -147.305693 1.252841 BFGS: 53 12:13:53 -147.485806 1.174871 BFGS: 54 12:13:53 -147.654067 1.094769 BFGS: 55 12:13:53 -147.810155 1.012492 BFGS: 56 12:13:53 -147.953743 0.927997 BFGS: 57 12:13:53 -148.084497 0.841240 BFGS: 58 12:13:54 -148.202085 0.752423 BFGS: 59 12:13:54 -148.306254 0.661406 BFGS: 60 12:13:54 -148.396557 0.567658 BFGS: 61 12:13:54 -148.472632 0.471428 BFGS: 62 12:13:54 -148.534117 0.372736 BFGS: 63 12:13:54 -148.580650 0.271556 BFGS: 64 12:13:54 -148.611868 0.167889 BFGS: 65 12:13:54 -148.627423 0.061800 BFGS: 66 12:13:54 -148.629239 0.009671 BFGS: 67 12:13:54 -148.629245 0.010667 BFGS: 68 12:13:54 -148.629285 0.015362 BFGS: 69 12:13:54 -148.629343 0.020055 BFGS: 70 12:13:54 -148.629441 0.024986 BFGS: 71 12:13:54 -148.629538 0.026587 BFGS: 72 12:13:54 -148.629628 0.025579 BFGS: 73 12:13:54 -148.629761 0.024355 BFGS: 74 12:13:54 -148.630206 0.046351 BFGS: 75 12:13:54 -148.630966 0.078019 BFGS: 76 12:13:54 -148.634126 0.099190 BFGS: 77 12:13:54 -148.639830 0.117868 BFGS: 78 12:13:54 -148.648305 0.135552 BFGS: 79 12:13:54 -148.659531 0.151884 BFGS: 80 12:13:54 -148.673448 0.176114 BFGS: 81 12:13:54 -148.690037 0.208014 BFGS: 82 12:13:54 -148.709288 0.242457 BFGS: 83 12:13:54 -148.731092 0.274860 BFGS: 84 12:13:54 -148.755513 0.308150 BFGS: 85 12:13:55 -148.782491 0.342396 BFGS: 86 12:13:55 -148.811944 0.376628 BFGS: 87 12:13:55 -148.843885 0.410737 BFGS: 88 12:13:55 -148.878294 0.445120 BFGS: 89 12:13:55 -148.915147 0.480138 BFGS: 90 12:13:55 -148.954385 0.514631 BFGS: 91 12:13:55 -148.996050 0.549443 BFGS: 92 12:13:55 -149.040104 0.584379 BFGS: 93 12:13:55 -149.086539 0.619407 BFGS: 94 12:13:55 -149.135364 0.654635 BFGS: 95 12:13:55 -149.186537 0.689924 BFGS: 96 12:13:55 -149.240083 0.725732 BFGS: 97 12:13:55 -149.295928 0.761066 BFGS: 98 12:13:55 -149.354174 0.797101 BFGS: 99 12:13:55 -149.414742 0.832718 BFGS: 100 12:13:55 -149.477724 0.868714 BFGS: 101 12:13:55 -149.543058 0.904861 BFGS: 102 12:13:55 -149.610748 0.941522 BFGS: 103 12:13:55 -149.680781 0.977860 BFGS: 104 12:13:55 -149.753204 1.014495 BFGS: 105 12:13:55 -149.828005 1.051730 BFGS: 106 12:13:55 -149.905137 1.088585 BFGS: 107 12:13:55 -149.984697 1.125801 BFGS: 108 12:13:55 -150.066655 1.163229 BFGS: 109 12:13:55 -150.151029 1.200885 BFGS: 110 12:13:55 -150.237864 1.239229 BFGS: 111 12:13:55 -150.327086 1.277778 BFGS: 112 12:13:56 -150.418785 1.316527 BFGS: 113 12:13:56 -150.513045 1.355082 BFGS: 114 12:13:56 -150.609912 1.394068 BFGS: 115 12:13:56 -150.709382 1.433835 BFGS: 116 12:13:56 -150.811457 1.473935 BFGS: 117 12:13:56 -150.916176 1.513907 BFGS: 118 12:13:56 -151.023776 1.554373 BFGS: 119 12:13:56 -151.134242 1.595267 BFGS: 120 12:13:56 -151.247660 1.636640 BFGS: 121 12:13:56 -151.364146 1.678545 BFGS: 122 12:13:56 -151.483847 1.721190 BFGS: 123 12:13:56 -151.606937 1.764347 BFGS: 124 12:13:56 -151.733626 1.808257 BFGS: 125 12:13:56 -151.864173 1.853017 BFGS: 126 12:13:56 -151.998905 1.899041 BFGS: 127 12:13:56 -152.138210 1.945880 BFGS: 128 12:13:56 -152.282574 1.994016 BFGS: 129 12:13:56 -152.432615 2.043660 BFGS: 130 12:13:56 -152.589117 2.095222 BFGS: 131 12:13:56 -152.753093 2.148734 BFGS: 132 12:13:56 -152.925827 2.204729 BFGS: 133 12:13:56 -153.109040 2.263707 BFGS: 134 12:13:56 -153.305020 2.326271 BFGS: 135 12:13:56 -153.516910 2.393853 BFGS: 136 12:13:56 -153.749185 2.465986 BFGS: 137 12:13:56 -154.007660 2.544709 BFGS: 138 12:13:56 -154.301301 2.630827 BFGS: 139 12:13:56 -154.642991 2.725972 BFGS: 140 12:13:57 -155.051895 2.831503 BFGS: 141 12:13:57 -155.555996 2.950348 BFGS: 142 12:13:57 -156.193118 3.203600 BFGS: 143 12:13:57 -156.852999 3.761059 BFGS: 144 12:13:57 -157.536829 4.266551 BFGS: 145 12:13:57 -158.246144 4.720193 BFGS: 146 12:13:57 -158.980303 5.084450 BFGS: 147 12:13:57 -159.742446 5.376597 BFGS: 148 12:13:57 -160.533432 5.600406 BFGS: 149 12:13:57 -161.352750 5.759567 BFGS: 150 12:13:57 -162.190915 5.851301 BFGS: 151 12:13:57 -162.927677 5.851677 BFGS: 152 12:13:57 -163.637281 5.819770 BFGS: 153 12:13:57 -164.326210 5.758336 BFGS: 154 12:13:57 -164.999593 5.670474 BFGS: 155 12:13:57 -165.661752 5.559799 BFGS: 156 12:13:57 -166.316599 5.429950 BFGS: 157 12:13:57 -166.967378 5.291376 BFGS: 158 12:13:57 -167.616862 5.132519 BFGS: 159 12:13:57 -168.267916 4.962792 BFGS: 160 12:13:57 -168.922836 4.783859 BFGS: 161 12:13:57 -169.583685 4.596949 BFGS: 162 12:13:57 -170.253216 4.419529 BFGS: 163 12:13:57 -170.931030 4.405071 BFGS: 164 12:13:57 -171.620012 4.437373 BFGS: 165 12:13:57 -172.321624 4.468707 BFGS: 166 12:13:57 -173.037911 4.499583 BFGS: 167 12:13:57 -173.770402 4.526807 BFGS: 168 12:13:57 -174.520651 4.549156 BFGS: 169 12:13:58 -175.290269 4.571746 BFGS: 170 12:13:58 -176.044730 4.590644 BFGS: 171 12:13:58 -176.774207 4.606822 BFGS: 172 12:13:58 -177.482397 4.620932 BFGS: 173 12:13:58 -178.173505 4.633624 BFGS: 174 12:13:58 -178.846841 4.644906 BFGS: 175 12:13:58 -179.504293 4.655432 BFGS: 176 12:13:58 -180.147437 4.666125 BFGS: 177 12:13:58 -180.777425 4.676415 BFGS: 178 12:13:58 -181.395704 4.689663 BFGS: 179 12:13:58 -182.003889 4.700820 BFGS: 180 12:13:58 -182.601550 4.709666 BFGS: 181 12:13:58 -183.189499 4.718848 BFGS: 182 12:13:58 -183.768049 4.727576 BFGS: 183 12:13:58 -184.337614 4.737300 BFGS: 184 12:13:58 -184.898371 4.746162 BFGS: 185 12:13:58 -185.450558 4.755511 BFGS: 186 12:13:58 -185.994305 4.765219 BFGS: 187 12:13:58 -186.529947 4.776582 BFGS: 188 12:13:58 -187.057738 4.786941 BFGS: 189 12:13:58 -187.577584 4.799641 BFGS: 190 12:13:58 -188.089462 4.810646 BFGS: 191 12:13:58 -188.593823 4.822924 BFGS: 192 12:13:58 -189.090746 4.855119 BFGS: 193 12:13:58 -189.580565 4.889348 BFGS: 194 12:13:58 -190.064223 4.909686 BFGS: 195 12:13:58 -190.541588 4.924387 BFGS: 196 12:13:58 -191.012525 4.936650 BFGS: 197 12:13:58 -191.477642 4.941156 BFGS: 198 12:13:58 -191.936927 4.941178 BFGS: 199 12:13:59 -192.390862 4.938935 BFGS: 200 12:13:59 -192.839896 4.957267 BFGS: 201 12:13:59 -193.284463 4.976309 BFGS: 202 12:13:59 -193.724989 4.995265 BFGS: 203 12:13:59 -194.161907 5.016792 BFGS: 204 12:13:59 -194.595300 5.036124 BFGS: 205 12:13:59 -195.026027 5.056128 BFGS: 206 12:13:59 -195.454386 5.077096 BFGS: 207 12:13:59 -195.880505 5.098009 BFGS: 208 12:13:59 -196.304779 5.119574 BFGS: 209 12:13:59 -196.727478 5.141074 BFGS: 210 12:13:59 -197.148884 5.163388 BFGS: 211 12:13:59 -197.569237 5.185488 BFGS: 212 12:13:59 -197.988762 5.207655 BFGS: 213 12:13:59 -198.407617 5.232027 BFGS: 214 12:13:59 -198.826407 5.254530 BFGS: 215 12:13:59 -199.245164 5.276684 BFGS: 216 12:13:59 -199.663813 5.298887 BFGS: 217 12:13:59 -200.082324 5.322701 BFGS: 218 12:13:59 -200.500506 5.348357 BFGS: 219 12:13:59 -200.918452 5.370345 BFGS: 220 12:13:59 -201.336136 5.392244 BFGS: 221 12:13:59 -201.753517 5.412209 BFGS: 222 12:13:59 -202.170872 5.433863 BFGS: 223 12:13:59 -202.587586 5.454922 BFGS: 224 12:13:59 -203.003594 5.475696 BFGS: 225 12:13:59 -203.418665 5.495832 BFGS: 226 12:13:59 -203.832639 5.515138 BFGS: 227 12:13:59 -204.245132 5.533868 BFGS: 228 12:13:59 -204.655832 5.552048 BFGS: 229 12:14:00 -205.064287 5.568343 BFGS: 230 12:14:00 -205.470174 5.585646 BFGS: 231 12:14:00 -205.873031 5.597692 BFGS: 232 12:14:00 -206.272284 5.607611 BFGS: 233 12:14:00 -206.667449 5.615258 BFGS: 234 12:14:00 -207.058111 5.620297 BFGS: 235 12:14:00 -207.443942 5.622385 BFGS: 236 12:14:00 -207.824798 5.621739 BFGS: 237 12:14:00 -208.200695 5.618877 BFGS: 238 12:14:00 -208.571806 5.614264 BFGS: 239 12:14:00 -208.938427 5.606959 BFGS: 240 12:14:00 -209.301170 5.597710 BFGS: 241 12:14:00 -209.660572 5.587467 BFGS: 242 12:14:00 -210.017280 5.575899 BFGS: 243 12:14:00 -210.371934 5.563968 BFGS: 244 12:14:00 -210.725169 5.555209 BFGS: 245 12:14:00 -211.077253 5.542215 BFGS: 246 12:14:00 -211.429306 5.533412 BFGS: 247 12:14:00 -211.781505 5.522458 BFGS: 248 12:14:00 -212.134123 5.513384 BFGS: 249 12:14:00 -212.487335 5.500423 BFGS: 250 12:14:00 -212.841466 5.487259 BFGS: 251 12:14:00 -213.196701 5.474251 BFGS: 252 12:14:00 -213.553086 5.490724 BFGS: 253 12:14:00 -213.910616 5.633698 BFGS: 254 12:14:00 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2.777102 BFGS: 9784 12:21:17 -434.885678 2.777092 BFGS: 9785 12:21:17 -434.885685 2.777083 BFGS: 9786 12:21:17 -434.885698 2.777063 BFGS: 9787 12:21:17 -434.885707 2.777047 BFGS: 9788 12:21:17 -434.885711 2.777039 BFGS: 9789 12:21:17 -434.885725 2.777011 BFGS: 9790 12:21:17 -434.885735 2.776996 BFGS: 9791 12:21:17 -434.885749 2.776976 BFGS: 9792 12:21:17 -434.885754 2.776971 BFGS: 9793 12:21:17 -434.885760 2.776967 BFGS: 9794 12:21:17 -434.885764 2.776965 BFGS: 9795 12:21:17 -434.885773 2.776962 BFGS: 9796 12:21:17 -434.885787 2.776959 BFGS: 9797 12:21:17 -434.885795 2.776954 BFGS: 9798 12:21:17 -434.885805 2.776947 BFGS: 9799 12:21:17 -434.885813 2.776939 BFGS: 9800 12:21:17 -434.885821 2.776931 BFGS: 9801 12:21:17 -434.885830 2.776921 BFGS: 9802 12:21:17 -434.885841 2.776910 BFGS: 9803 12:21:18 -434.885846 2.776903 BFGS: 9804 12:21:18 -434.885852 2.776895 BFGS: 9805 12:21:18 -434.885858 2.776886 BFGS: 9806 12:21:18 -434.885865 2.776880 BFGS: 9807 12:21:18 -434.885870 2.776875 BFGS: 9808 12:21:18 -434.885885 2.776868 BFGS: 9809 12:21:18 -434.885899 2.776863 BFGS: 9810 12:21:18 -434.885905 2.776862 BFGS: 9811 12:21:18 -434.885918 2.776858 BFGS: 9812 12:21:18 -434.885932 2.776853 BFGS: 9813 12:21:18 -434.885947 2.776850 BFGS: 9814 12:21:18 -434.885957 2.776846 BFGS: 9815 12:21:18 -434.885971 2.776838 BFGS: 9816 12:21:18 -434.885986 2.776833 BFGS: 9817 12:21:18 -434.886000 2.776831 BFGS: 9818 12:21:18 -434.886009 2.776828 BFGS: 9819 12:21:18 -434.886023 2.776821 BFGS: 9820 12:21:18 -434.886037 2.776816 BFGS: 9821 12:21:18 -434.886052 2.776815 BFGS: 9822 12:21:18 -434.886066 2.776814 BFGS: 9823 12:21:18 -434.886080 2.776821 BFGS: 9824 12:21:18 -434.886095 2.776831 BFGS: 9825 12:21:19 -434.886109 2.776843 BFGS: 9826 12:21:19 -434.886122 2.776852 BFGS: 9827 12:21:19 -434.886136 2.776866 BFGS: 9828 12:21:19 -434.886147 2.776879 BFGS: 9829 12:21:19 -434.886155 2.776886 BFGS: 9830 12:21:19 -434.886169 2.776898 BFGS: 9831 12:21:19 -434.886183 2.776907 BFGS: 9832 12:21:19 -434.886195 2.776909 BFGS: 9833 12:21:19 -434.886205 2.776907 BFGS: 9834 12:21:19 -434.886219 2.776902 BFGS: 9835 12:21:19 -434.886232 2.776892 BFGS: 9836 12:21:19 -434.886247 2.776879 BFGS: 9837 12:21:19 -434.886254 2.776869 BFGS: 9838 12:21:19 -434.886269 2.776849 BFGS: 9839 12:21:19 -434.886283 2.776825 BFGS: 9840 12:21:19 -434.886293 2.776805 BFGS: 9841 12:21:19 -434.886307 2.776773 BFGS: 9842 12:21:19 -434.886318 2.776741 BFGS: 9843 12:21:19 -434.886332 2.776702 BFGS: 9844 12:21:19 -434.886346 2.776656 BFGS: 9845 12:21:19 -434.886356 2.776622 BFGS: 9846 12:21:19 -434.886362 2.776597 BFGS: 9847 12:21:20 -434.886377 2.776540 BFGS: 9848 12:21:20 -434.886391 2.776483 BFGS: 9849 12:21:20 -434.886401 2.776443 BFGS: 9850 12:21:20 -434.886415 2.776386 BFGS: 9851 12:21:20 -434.886429 2.776333 BFGS: 9852 12:21:20 -434.886444 2.776279 BFGS: 9853 12:21:20 -434.886458 2.776229 BFGS: 9854 12:21:20 -434.886472 2.776183 BFGS: 9855 12:21:20 -434.886486 2.776141 BFGS: 9856 12:21:20 -434.886500 2.776101 BFGS: 9857 12:21:20 -434.886515 2.776059 BFGS: 9858 12:21:20 -434.886529 2.776020 BFGS: 9859 12:21:20 -434.886543 2.775981 BFGS: 9860 12:21:20 -434.886554 2.775958 BFGS: 9861 12:21:20 -434.886569 2.775927 BFGS: 9862 12:21:20 -434.886583 2.775901 BFGS: 9863 12:21:20 -434.886597 2.775877 BFGS: 9864 12:21:20 -434.886611 2.775855 BFGS: 9865 12:21:20 -434.886625 2.775835 BFGS: 9866 12:21:20 -434.886640 2.775816 BFGS: 9867 12:21:20 -434.886654 2.775801 BFGS: 9868 12:21:20 -434.886668 2.775788 BFGS: 9869 12:21:21 -434.886677 2.775786 BFGS: 9870 12:21:21 -434.886691 2.775789 BFGS: 9871 12:21:21 -434.886705 2.775793 BFGS: 9872 12:21:21 -434.886719 2.775798 BFGS: 9873 12:21:21 -434.886729 2.775802 BFGS: 9874 12:21:21 -434.886744 2.775808 BFGS: 9875 12:21:21 -434.886756 2.775812 BFGS: 9876 12:21:21 -434.886771 2.775818 BFGS: 9877 12:21:21 -434.886777 2.775821 BFGS: 9878 12:21:21 -434.886791 2.775832 BFGS: 9879 12:21:21 -434.886805 2.775844 BFGS: 9880 12:21:21 -434.886819 2.775854 BFGS: 9881 12:21:21 -434.886825 2.775853 BFGS: 9882 12:21:21 -434.886839 2.775850 BFGS: 9883 12:21:21 -434.886853 2.775844 BFGS: 9884 12:21:21 -434.886867 2.775833 BFGS: 9885 12:21:21 -434.886881 2.775820 BFGS: 9886 12:21:21 -434.886896 2.775811 BFGS: 9887 12:21:21 -434.886910 2.775802 BFGS: 9888 12:21:21 -434.886916 2.775793 BFGS: 9889 12:21:21 -434.886930 2.775769 BFGS: 9890 12:21:21 -434.886944 2.775740 BFGS: 9891 12:21:22 -434.886958 2.775710 BFGS: 9892 12:21:22 -434.886972 2.775678 BFGS: 9893 12:21:22 -434.886987 2.775645 BFGS: 9894 12:21:22 -434.886998 2.775625 BFGS: 9895 12:21:22 -434.887012 2.775598 BFGS: 9896 12:21:22 -434.887016 2.775591 BFGS: 9897 12:21:22 -434.887031 2.775574 BFGS: 9898 12:21:22 -434.887045 2.775561 BFGS: 9899 12:21:22 -434.887059 2.775546 BFGS: 9900 12:21:22 -434.887073 2.775534 BFGS: 9901 12:21:22 -434.887087 2.775521 BFGS: 9902 12:21:22 -434.887101 2.775511 BFGS: 9903 12:21:22 -434.887115 2.775504 BFGS: 9904 12:21:22 -434.887129 2.775497 BFGS: 9905 12:21:22 -434.887144 2.775492 BFGS: 9906 12:21:22 -434.887158 2.775492 BFGS: 9907 12:21:22 -434.887172 2.775492 BFGS: 9908 12:21:22 -434.887186 2.775495 BFGS: 9909 12:21:22 -434.887200 2.775499 BFGS: 9910 12:21:22 -434.887214 2.775499 BFGS: 9911 12:21:22 -434.887228 2.775495 BFGS: 9912 12:21:22 -434.887242 2.775492 BFGS: 9913 12:21:23 -434.887257 2.775489 BFGS: 9914 12:21:23 -434.887266 2.775486 BFGS: 9915 12:21:23 -434.887280 2.775480 BFGS: 9916 12:21:23 -434.887295 2.775470 BFGS: 9917 12:21:23 -434.887309 2.775457 BFGS: 9918 12:21:23 -434.887321 2.775446 BFGS: 9919 12:21:23 -434.887335 2.775432 BFGS: 9920 12:21:23 -434.887349 2.775419 BFGS: 9921 12:21:23 -434.887363 2.775406 BFGS: 9922 12:21:23 -434.887377 2.775393 BFGS: 9923 12:21:23 -434.887392 2.775384 BFGS: 9924 12:21:23 -434.887406 2.775373 BFGS: 9925 12:21:23 -434.887420 2.775362 BFGS: 9926 12:21:23 -434.887434 2.775345 BFGS: 9927 12:21:23 -434.887448 2.775327 BFGS: 9928 12:21:23 -434.887462 2.775314 BFGS: 9929 12:21:23 -434.887469 2.775307 BFGS: 9930 12:21:23 -434.887483 2.775297 BFGS: 9931 12:21:23 -434.887497 2.775287 BFGS: 9932 12:21:23 -434.887505 2.775282 BFGS: 9933 12:21:23 -434.887516 2.775266 BFGS: 9934 12:21:23 -434.887530 2.775237 BFGS: 9935 12:21:24 -434.887544 2.775213 BFGS: 9936 12:21:24 -434.887551 2.775200 BFGS: 9937 12:21:24 -434.887563 2.775177 BFGS: 9938 12:21:24 -434.887577 2.775150 BFGS: 9939 12:21:24 -434.887590 2.775130 BFGS: 9940 12:21:24 -434.887598 2.775121 BFGS: 9941 12:21:24 -434.887612 2.775103 BFGS: 9942 12:21:24 -434.887626 2.775087 BFGS: 9943 12:21:24 -434.887640 2.775073 BFGS: 9944 12:21:24 -434.887654 2.775058 BFGS: 9945 12:21:24 -434.887668 2.775039 BFGS: 9946 12:21:24 -434.887679 2.775029 BFGS: 9947 12:21:24 -434.887693 2.775022 BFGS: 9948 12:21:24 -434.887708 2.775014 BFGS: 9949 12:21:24 -434.887716 2.775011 BFGS: 9950 12:21:24 -434.887730 2.775019 BFGS: 9951 12:21:24 -434.887742 2.775041 BFGS: 9952 12:21:24 -434.887756 2.775069 BFGS: 9953 12:21:24 -434.887770 2.775098 BFGS: 9954 12:21:24 -434.887784 2.775126 BFGS: 9955 12:21:24 -434.887798 2.775149 BFGS: 9956 12:21:24 -434.887812 2.775169 BFGS: 9957 12:21:25 -434.887826 2.775185 BFGS: 9958 12:21:25 -434.887840 2.775192 BFGS: 9959 12:21:25 -434.887852 2.775191 BFGS: 9960 12:21:25 -434.887866 2.775189 BFGS: 9961 12:21:25 -434.887880 2.775187 BFGS: 9962 12:21:25 -434.887894 2.775185 BFGS: 9963 12:21:25 -434.887908 2.775173 BFGS: 9964 12:21:25 -434.887922 2.775157 BFGS: 9965 12:21:25 -434.887936 2.775136 BFGS: 9966 12:21:25 -434.887950 2.775108 BFGS: 9967 12:21:25 -434.887964 2.775074 BFGS: 9968 12:21:25 -434.887978 2.775037 BFGS: 9969 12:21:25 -434.887990 2.775016 BFGS: 9970 12:21:25 -434.888004 2.774991 BFGS: 9971 12:21:25 -434.888018 2.774965 BFGS: 9972 12:21:25 -434.888031 2.774939 BFGS: 9973 12:21:25 -434.888045 2.774910 BFGS: 9974 12:21:25 -434.888059 2.774882 BFGS: 9975 12:21:25 -434.888073 2.774844 BFGS: 9976 12:21:25 -434.888087 2.774800 BFGS: 9977 12:21:25 -434.888092 2.774788 BFGS: 9978 12:21:25 -434.888107 2.774754 BFGS: 9979 12:21:26 -434.888121 2.774722 BFGS: 9980 12:21:26 -434.888134 2.774696 BFGS: 9981 12:21:26 -434.888143 2.774681 BFGS: 9982 12:21:26 -434.888157 2.774659 BFGS: 9983 12:21:26 -434.888171 2.774637 BFGS: 9984 12:21:26 -434.888185 2.774615 BFGS: 9985 12:21:26 -434.888199 2.774595 BFGS: 9986 12:21:26 -434.888213 2.774585 BFGS: 9987 12:21:26 -434.888227 2.774562 BFGS: 9988 12:21:26 -434.888234 2.774558 BFGS: 9989 12:21:26 -434.888248 2.774548 BFGS: 9990 12:21:26 -434.888262 2.774537 BFGS: 9991 12:21:26 -434.888271 2.774530 BFGS: 9992 12:21:26 -434.888285 2.774521 BFGS: 9993 12:21:26 -434.888299 2.774525 BFGS: 9994 12:21:26 -434.888314 2.774536 BFGS: 9995 12:21:26 -434.888322 2.774543 BFGS: 9996 12:21:26 -434.888336 2.774553 BFGS: 9997 12:21:26 -434.888350 2.774557 BFGS: 9998 12:21:26 -434.888364 2.774565 BFGS: 9999 12:21:26 -434.888378 2.774575 BFGS: 10000 12:21:26 -434.888391 2.774574 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.060582774022685 eV/Angstrom Maximum stress component: 0.08901514897958498 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 = [[0.00000000e+00 0.00000000e+00 2.15592321e-01] [0.00000000e+00 6.69672671e-23 3.31626327e-01] [1.86116255e-22 0.00000000e+00 4.44641835e-01] [0.00000000e+00 5.64859800e-23 5.60422892e-01] [8.49147937e-23 0.00000000e+00 9.62992790e-02] [4.66488965e-23 0.00000000e+00 7.41319804e-01] [3.32356038e-23 0.00000000e+00 9.83226888e-01] [0.00000000e+00 5.16697617e-24 8.68833283e-01] [3.33333333e-01 6.66666667e-01 2.35451034e-01] [3.33333333e-01 6.66666667e-01 4.12869193e-01] [3.33333333e-01 6.66666667e-01 5.27205444e-01] [3.33333333e-01 6.66666667e-01 6.39913832e-01] [3.33333333e-01 6.66666667e-01 5.44982592e-04] [3.33333333e-01 6.66666667e-01 1.18003883e-01] [3.33333333e-01 6.66666667e-01 7.54954315e-01] [6.66666667e-01 3.33333333e-01 3.13951610e-01] [6.66666667e-01 3.33333333e-01 8.88327649e-01] [6.66666667e-01 3.33333333e-01 4.28528244e-01] [6.66666667e-01 3.33333333e-01 5.43628908e-01] [6.66666667e-01 3.33333333e-01 6.58919787e-01] [6.66666667e-01 3.33333333e-01 1.03036236e-02] [6.66666667e-01 3.33333333e-01 7.72349899e-01] [0.00000000e+00 0.00000000e+00 3.82435301e-02] [0.00000000e+00 0.00000000e+00 9.26045889e-01] [0.00000000e+00 0.00000000e+00 7.99494603e-01] [0.00000000e+00 0.00000000e+00 6.79104912e-01] [0.00000000e+00 0.00000000e+00 5.04422608e-01] [0.00000000e+00 0.00000000e+00 3.89153032e-01] [0.00000000e+00 0.00000000e+00 2.73770144e-01] [0.00000000e+00 0.00000000e+00 1.52872678e-01] [3.33333333e-01 6.66666667e-01 9.05146049e-01] [3.33333333e-01 6.66666667e-01 6.08543469e-02] [3.33333333e-01 6.66666667e-01 1.76439747e-01] [3.33333333e-01 6.66666667e-01 6.97204047e-01] [3.33333333e-01 6.66666667e-01 3.52032824e-01] [3.33333333e-01 6.66666667e-01 5.83195081e-01] [3.33333333e-01 6.66666667e-01 4.68756635e-01] [6.66666667e-01 3.33333333e-01 6.02579949e-01] [6.66666667e-01 3.33333333e-01 4.86092751e-01] [6.66666667e-01 3.33333333e-01 7.16801589e-01] [6.66666667e-01 3.33333333e-01 3.71335975e-01] [6.66666667e-01 3.33333333e-01 1.98397229e-01] [6.66666667e-01 3.33333333e-01 8.31709587e-01] [6.66666667e-01 3.33333333e-01 9.52089358e-01]] cellpar = Cell([[3.409182801289882, 3.5992616509395404e-17, 2.4360304368674267e-16], [-1.704591400644941, 2.9524389120620596, 2.005193033609676e-14], [3.3569352892118543e-15, 3.5766553973582464e-13, 37.42589610737992]]) forces = [[ 2.07544569e-16 2.21128899e-14 2.31387882e+00] [ 4.21902582e-18 4.49517199e-16 4.70371957e-02] [ 2.66533815e-17 2.83979144e-15 2.97153982e-01] [-2.02207411e-16 -2.15442410e-14 -2.25437577e+00] [-2.25627256e-16 -2.40395144e-14 -2.51547960e+00] [ 2.04545220e-17 2.17933234e-15 2.28043960e-01] [-7.22119296e-17 -7.69383874e-15 -8.05078424e-01] [-3.77723454e-16 -4.02446432e-14 -4.21117404e+00] [ 1.96891072e-16 2.09778102e-14 2.19510481e+00] [ 1.43097886e-17 1.52464013e-15 1.59537380e-01] [ 2.59772421e-16 2.76775199e-14 2.89615819e+00] [-3.54153708e-17 -3.77333985e-15 -3.94839898e-01] [-4.34948897e-16 -4.63417429e-14 -4.84917070e+00] [ 6.91419225e-17 7.36674403e-15 7.70851441e-01] [ 4.23755427e-16 4.51491318e-14 4.72437662e+00] [-4.53911614e-16 -4.83621304e-14 -5.06058277e+00] [ 5.64874933e-17 6.01847460e-15 6.29769380e-01] [ 9.58564280e-17 1.02130479e-14 1.06868688e+00] [ 1.03049346e-16 1.09794192e-14 1.14887949e+00] [ 4.38921504e-17 4.67650053e-15 4.89346061e-01] [ 2.63849664e-16 2.81119307e-14 2.94161467e+00] [-2.54988486e-16 -2.71678142e-14 -2.84282292e+00] [ 1.57082262e-16 1.67363703e-14 1.75128321e+00] [ 5.61841350e-17 5.98615321e-15 6.26387290e-01] [ 1.04664389e-16 1.11514944e-14 1.16688533e+00] [-2.70915958e-17 -2.88648109e-15 -3.02039557e-01] [-1.91654938e-16 -2.04199250e-14 -2.13672806e+00] [-3.77392281e-17 -4.02093583e-15 -4.20748185e-01] [-1.68675549e-17 -1.79715800e-15 -1.88053478e-01] [ 1.00149145e-16 1.06704166e-14 1.11654565e+00] [ 1.93255589e-16 2.05904668e-14 2.15457344e+00] [-5.78926753e-17 -6.16819008e-15 -6.45435513e-01] [ 1.40763257e-16 1.49976577e-14 1.56934543e+00] [ 1.59514795e-16 1.69955452e-14 1.77840311e+00] [-4.09082737e-17 -4.35858262e-15 -4.56079331e-01] [-7.99971576e-17 -8.52331788e-15 -8.91874598e-01] [ 2.89074550e-17 3.07995228e-15 3.22284261e-01] [-3.07241468e-18 -3.27351218e-16 -3.42538246e-02] [ 9.14519787e-18 9.74377476e-16 1.01958243e-01] [-8.78658964e-17 -9.36169469e-15 -9.79601817e-01] [ 2.04276404e-17 2.17646824e-15 2.27744262e-01] [-1.63897307e-16 -1.74624810e-14 -1.82726298e+00] [-1.12432258e-16 -1.19791240e-14 -1.25348797e+00] [ 1.20482641e-16 1.28368542e-14 1.34324031e+00]] stress = [ 8.90151490e-02 8.90151490e-02 6.86268485e-02 -1.41866025e-15 1.58679444e-16 -4.09084811e-17] energy per atom = -9.883827057210512 =============================================== 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