element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP36_156_6a6b6c_6a6b6c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 5 Parameter values for parameter set 0: ['3.7984', '14.705639', '0.20833211', '0.43055734', '0.59725778', '0.76392027', '0.93052974', '0.041666268', '1.5595316e-06', '0.88888891', '0.72222647', '0.55556581', '0.38889474', '0.16666535', '0.87500018', '0.65277773', '0.54164212', '0.37499716', '0.26386085', '0.097226068', '0.83332903', '0.61111505', '0.49999262', '0.33333081', '0.22221455', '0.055558585', '0.31947177', '0.98613892', '0.8194451', '0.70830576', '0.48610997', '0.15277845', '0.11111433', '0.2777811', '0.44444289', '0.66665871', '0.77778511', '0.9444468'] Parameter values for parameter set 1: ['3.7988', '14.7013', '0.20833096', '0.37499795', '0.5416686', '0.70833332', '0.93053573', '0.041667447', '0', '0.88889025', '0.66666544', '0.49999985', '0.33333093', '0.16666765', '0.87500039', '0.7638674', '0.59722712', '0.43055605', '0.26388781', '0.097226837', '0.83333046', '0.72221431', '0.55555874', '0.38888985', '0.22222074', '0.05555931', '0.3194409', '0.98613582', '0.81947411', '0.65277972', '0.48610886', '0.15277843', '0.11111539', '0.27778151', '0.44444581', '0.61111441', '0.77778245', '0.94444539'] Parameter values for parameter set 2: ['3.7984', '14.705613', '0.20833261', '0.37503229', '0.54169913', '0.70833348', '0.93053094', '0.041666606', '1.7498963e-06', '0.88889053', '0.66666473', '0.50000037', '0.33333087', '0.16666617', '0.87499986', '0.76386304', '0.59722156', '0.48608508', '0.26388973', '0.097226579', '0.83333226', '0.72221308', '0.5555572', '0.44444319', '0.22221933', '0.055559804', '0.31941608', '0.98613994', '0.81947799', '0.65277927', '0.43056857', '0.15277906', '0.1111158', '0.27777448', '0.38889592', '0.61111202', '0.77778344', '0.94444724'] Parameter values for parameter set 3: ['3.7984', '14.705297', '0.20833117', '0.37500177', '0.59719722', '0.70833223', '0.93053297', '0.041666328', '0', '0.88888984', '0.66666582', '0.55555128', '0.33332889', '0.16666725', '0.87499972', '0.76386579', '0.54166733', '0.43054656', '0.26388844', '0.097225856', '0.8333307', '0.72221326', '0.49999848', '0.38889008', '0.22222007', '0.055559871', '0.31944254', '0.98613703', '0.8194758', '0.65280766', '0.48614058', '0.15277783', '0.11111589', '0.27777988', '0.44445016', '0.61111253', '0.77778216', '0.94444621'] Parameter values for parameter set 4: ['3.7984', '14.705376', '0.20833218', '0.37497683', '0.48611127', '0.70833399', '0.93053306', '0.041666883', '1.362407e-06', '0.88889004', '0.66666414', '0.44444411', '0.33332514', '0.16666712', '0.87500012', '0.76386554', '0.5972521', '0.43059965', '0.2638894', '0.09722644', '0.83333163', '0.72221347', '0.55555692', '0.38889643', '0.22221989', '0.055560063', '0.31944362', '0.98613787', '0.81947639', '0.65277854', '0.54164457', '0.15277872', '0.11111562', '0.27777867', '0.4999932', '0.61111545', '0.77778306', '0.94444651'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833211] [0. 0. 0.43055734] [0. 0. 0.59725778] [0. 0. 0.76392027] [0. 0. 0.93052974] [0. 0. 0.04166627] [0.33333333 0.66666667 0.87500018] [0.33333333 0.66666667 0.65277773] [0.33333333 0.66666667 0.54164212] [0.33333333 0.66666667 0.37499716] [0.33333333 0.66666667 0.26386085] [0.33333333 0.66666667 0.09722607] [0.66666667 0.33333333 0.31947177] [0.66666667 0.33333333 0.98613892] [0.66666667 0.33333333 0.8194451 ] [0.66666667 0.33333333 0.70830576] [0.66666667 0.33333333 0.48610997] [0.66666667 0.33333333 0.15277845] [0. 0. 0. ] [0. 0. 0.88888891] [0. 0. 0.72222647] [0. 0. 0.55556581] [0. 0. 0.38889474] [0. 0. 0.16666535] [0.33333333 0.66666667 0.83332903] [0.33333333 0.66666667 0.61111505] [0.33333333 0.66666667 0.49999262] [0.33333333 0.66666667 0.33333081] [0.33333333 0.66666667 0.22221455] [0.33333333 0.66666667 0.05555859] [0.66666667 0.33333333 0.11111433] [0.66666667 0.33333333 0.2777811 ] [0.66666667 0.33333333 0.44444289] [0.66666667 0.33333333 0.66665871] [0.66666667 0.33333333 0.77778511] [0.66666667 0.33333333 0.9444468 ]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8579]] ========================================= Step Time Energy fmax BFGS: 0 16:35:35 -104.578356 3.232331 BFGS: 1 16:35:35 -105.020332 3.217877 BFGS: 2 16:35:35 -105.496731 3.201431 BFGS: 3 16:35:35 -105.970695 3.184086 BFGS: 4 16:35:35 -106.442053 3.165784 BFGS: 5 16:35:35 -106.910629 3.146471 BFGS: 6 16:35:35 -107.376247 3.126096 BFGS: 7 16:35:35 -107.838726 3.104612 BFGS: 8 16:35:35 -108.297884 3.081975 BFGS: 9 16:35:35 -108.753535 3.058141 BFGS: 10 16:35:35 -109.205489 3.033068 BFGS: 11 16:35:35 -109.653751 3.006717 BFGS: 12 16:35:35 -110.102444 2.999413 BFGS: 13 16:35:35 -110.545962 2.970524 BFGS: 14 16:35:35 -110.985094 2.942859 BFGS: 15 16:35:35 -111.419478 2.911420 BFGS: 16 16:35:35 -111.848930 2.878417 BFGS: 17 16:35:36 -112.273238 2.843841 BFGS: 18 16:35:36 -112.692175 2.807670 BFGS: 19 16:35:36 -113.105509 2.769875 BFGS: 20 16:35:36 -113.512997 2.730419 BFGS: 21 16:35:36 -113.914388 2.689264 BFGS: 22 16:35:36 -114.309427 2.646367 BFGS: 23 16:35:36 -114.697848 2.601681 BFGS: 24 16:35:36 -115.079380 2.555162 BFGS: 25 16:35:36 -115.453743 2.506760 BFGS: 26 16:35:36 -115.820651 2.456425 BFGS: 27 16:35:36 -116.179810 2.404107 BFGS: 28 16:35:36 -116.530940 2.350121 BFGS: 29 16:35:36 -116.873716 2.293683 BFGS: 30 16:35:36 -117.207814 2.235103 BFGS: 31 16:35:36 -117.532908 2.174324 BFGS: 32 16:35:36 -117.848663 2.111290 BFGS: 33 16:35:36 -118.154737 2.045943 BFGS: 34 16:35:36 -118.450777 1.978223 BFGS: 35 16:35:37 -118.736425 1.908071 BFGS: 36 16:35:37 -119.011311 1.835425 BFGS: 37 16:35:37 -119.275082 1.761628 BFGS: 38 16:35:37 -119.527528 1.683989 BFGS: 39 16:35:37 -119.768040 1.603558 BFGS: 40 16:35:37 -119.996222 1.520349 BFGS: 41 16:35:37 -120.211663 1.434323 BFGS: 42 16:35:37 -120.413939 1.345422 BFGS: 43 16:35:37 -120.602618 1.253583 BFGS: 44 16:35:37 -120.777261 1.158744 BFGS: 45 16:35:37 -120.937417 1.060843 BFGS: 46 16:35:37 -121.082630 0.959822 BFGS: 47 16:35:37 -121.212437 0.855627 BFGS: 48 16:35:38 -121.326395 0.748534 BFGS: 49 16:35:38 -121.424091 0.638070 BFGS: 50 16:35:38 -121.504971 0.524106 BFGS: 51 16:35:38 -121.568568 0.406880 BFGS: 52 16:35:38 -121.614435 0.286464 BFGS: 53 16:35:38 -121.642170 0.163094 BFGS: 54 16:35:38 -121.651508 0.037612 BFGS: 55 16:35:38 -121.651546 0.037122 BFGS: 56 16:35:38 -121.653657 0.065901 BFGS: 57 16:35:38 -121.655988 0.103897 BFGS: 58 16:35:38 -121.658312 0.142392 BFGS: 59 16:35:38 -121.660747 0.181554 BFGS: 60 16:35:38 -121.663493 0.221142 BFGS: 61 16:35:39 -121.666703 0.261012 BFGS: 62 16:35:39 -121.670586 0.301075 BFGS: 63 16:35:39 -121.675425 0.340992 BFGS: 64 16:35:39 -121.681483 0.380703 BFGS: 65 16:35:39 -121.689054 0.420091 BFGS: 66 16:35:39 -121.698506 0.458890 BFGS: 67 16:35:39 -121.710262 0.496868 BFGS: 68 16:35:39 -121.724808 0.533437 BFGS: 69 16:35:40 -121.742676 0.568855 BFGS: 70 16:35:40 -121.764474 0.602948 BFGS: 71 16:35:40 -121.790889 0.635855 BFGS: 72 16:35:40 -121.822748 0.666876 BFGS: 73 16:35:40 -121.861060 0.695795 BFGS: 74 16:35:40 -121.907077 0.722319 BFGS: 75 16:35:41 -121.962404 0.745935 BFGS: 76 16:35:41 -122.029166 0.766195 BFGS: 77 16:35:41 -122.110311 0.782267 BFGS: 78 16:35:41 -122.210098 0.793143 BFGS: 79 16:35:41 -122.334956 0.903257 BFGS: 80 16:35:41 -122.495293 1.211389 BFGS: 81 16:35:41 -122.708107 1.637385 BFGS: 82 16:35:41 -123.002831 2.226358 BFGS: 83 16:35:42 -123.392345 2.973139 BFGS: 84 16:35:42 -123.826622 3.743704 BFGS: 85 16:35:42 -124.298865 4.466563 BFGS: 86 16:35:42 -124.804101 5.123152 BFGS: 87 16:35:42 -125.335137 5.689580 BFGS: 88 16:35:42 -125.884159 6.157415 BFGS: 89 16:35:42 -126.443696 6.530002 BFGS: 90 16:35:42 -127.007159 6.818957 BFGS: 91 16:35:42 -127.569286 7.039162 BFGS: 92 16:35:42 -128.125685 7.203562 BFGS: 93 16:35:43 -128.672221 7.320797 BFGS: 94 16:35:43 -129.203435 7.394180 BFGS: 95 16:35:43 -129.797214 7.327867 BFGS: 96 16:35:43 -130.305068 7.271688 BFGS: 97 16:35:43 -130.809601 7.135699 BFGS: 98 16:35:43 -131.308735 6.919175 BFGS: 99 16:35:43 -131.797873 6.633325 BFGS: 100 16:35:43 -132.271673 6.268226 BFGS: 101 16:35:44 -132.726143 5.844085 BFGS: 102 16:35:44 -133.160098 5.376421 BFGS: 103 16:35:44 -133.574538 4.873310 BFGS: 104 16:35:44 -133.972278 4.350461 BFGS: 105 16:35:44 -134.357561 3.836209 BFGS: 106 16:35:44 -134.733012 3.312401 BFGS: 107 16:35:44 -135.079703 2.839745 BFGS: 108 16:35:45 -135.376739 2.456277 BFGS: 109 16:35:45 -135.640845 2.349497 BFGS: 110 16:35:45 -135.882492 2.383258 BFGS: 111 16:35:45 -136.108460 2.414848 BFGS: 112 16:35:45 -136.323094 2.444784 BFGS: 113 16:35:45 -136.529668 2.476093 BFGS: 114 16:35:45 -136.730152 2.504481 BFGS: 115 16:35:45 -136.926389 2.532539 BFGS: 116 16:35:46 -137.119675 2.560465 BFGS: 117 16:35:46 -137.311049 2.588426 BFGS: 118 16:35:46 -137.501365 2.616542 BFGS: 119 16:35:46 -137.691370 2.644649 BFGS: 120 16:35:46 -137.881573 2.673950 BFGS: 121 16:35:46 -138.072873 2.705488 BFGS: 122 16:35:46 -138.266543 2.737678 BFGS: 123 16:35:46 -138.463972 2.771367 BFGS: 124 16:35:46 -138.667210 2.806770 BFGS: 125 16:35:47 -138.879235 2.847855 BFGS: 126 16:35:47 -139.104700 2.889087 BFGS: 127 16:35:47 -139.349433 2.934701 BFGS: 128 16:35:47 -139.622896 2.987742 BFGS: 129 16:35:47 -139.938563 3.045969 BFGS: 130 16:35:47 -140.314519 3.114578 BFGS: 131 16:35:47 -140.770912 3.190167 BFGS: 132 16:35:47 -141.331322 3.274626 BFGS: 133 16:35:47 -142.020256 3.799459 BFGS: 134 16:35:47 -142.865115 4.423064 BFGS: 135 16:35:48 -143.836561 4.992146 BFGS: 136 16:35:48 -144.887220 5.441468 BFGS: 137 16:35:48 -146.024133 5.754651 BFGS: 138 16:35:48 -147.264011 5.927569 BFGS: 139 16:35:48 -148.634852 5.953227 BFGS: 140 16:35:48 -150.166939 5.817551 BFGS: 141 16:35:48 -151.628651 5.681047 BFGS: 142 16:35:48 -153.031970 5.816383 BFGS: 143 16:35:48 -154.405500 5.780633 BFGS: 144 16:35:48 -155.811379 5.555944 BFGS: 145 16:35:49 -157.149485 5.203238 BFGS: 146 16:35:49 -158.458364 5.006529 BFGS: 147 16:35:49 -159.866130 5.279495 BFGS: 148 16:35:49 -161.431974 5.669626 BFGS: 149 16:35:49 -162.969123 5.954377 BFGS: 150 16:35:49 -164.220506 6.130223 BFGS: 151 16:35:49 -165.279390 6.246579 BFGS: 152 16:35:49 -166.203262 6.332463 BFGS: 153 16:35:49 -167.032335 6.385848 BFGS: 154 16:35:50 -167.792621 6.420392 BFGS: 155 16:35:50 -168.501803 6.440194 BFGS: 156 16:35:50 -169.172957 6.447722 BFGS: 157 16:35:50 -169.816423 6.444535 BFGS: 158 16:35:50 -170.440196 6.431458 BFGS: 159 16:35:50 -171.050781 6.408763 BFGS: 160 16:35:50 -171.653920 6.376344 BFGS: 161 16:35:50 -172.254807 6.333646 BFGS: 162 16:35:51 -172.857192 6.282540 BFGS: 163 16:35:51 -173.464624 6.216288 BFGS: 164 16:35:51 -174.082696 6.137706 BFGS: 165 16:35:51 -174.714959 6.040403 BFGS: 166 16:35:51 -175.367133 5.922607 BFGS: 167 16:35:51 -176.046519 5.778650 BFGS: 168 16:35:51 -176.765874 5.598440 BFGS: 169 16:35:51 -177.548542 5.362530 BFGS: 170 16:35:51 -178.439842 5.028326 BFGS: 171 16:35:51 -179.379050 4.595487 BFGS: 172 16:35:52 -180.335801 4.118728 BFGS: 173 16:35:52 -181.274639 3.681040 BFGS: 174 16:35:52 -182.224660 4.025669 BFGS: 175 16:35:52 -183.177088 4.376284 BFGS: 176 16:35:52 -184.141242 4.711897 BFGS: 177 16:35:52 -185.120583 5.028946 BFGS: 178 16:35:52 -186.116442 5.315582 BFGS: 179 16:35:52 -187.128683 5.560438 BFGS: 180 16:35:52 -188.130200 5.749166 BFGS: 181 16:35:53 -189.091200 5.874506 BFGS: 182 16:35:53 -190.018291 5.940882 BFGS: 183 16:35:53 -190.916130 5.945354 BFGS: 184 16:35:53 -191.713078 5.893220 BFGS: 185 16:35:53 -192.425543 5.810024 BFGS: 186 16:35:53 -193.069632 5.687636 BFGS: 187 16:35:53 -193.659546 5.543782 BFGS: 188 16:35:53 -194.206237 5.384461 BFGS: 189 16:35:53 -194.716749 5.214722 BFGS: 190 16:35:54 -195.199519 5.036977 BFGS: 191 16:35:54 -195.659340 4.853718 BFGS: 192 16:35:54 -196.101761 4.665626 BFGS: 193 16:35:54 -196.531188 4.472817 BFGS: 194 16:35:54 -196.951695 4.274628 BFGS: 195 16:35:54 -197.367598 4.069287 BFGS: 196 16:35:54 -197.783933 3.853546 BFGS: 197 16:35:54 -198.204205 3.623836 BFGS: 198 16:35:54 -198.632553 3.375313 BFGS: 199 16:35:55 -199.069857 3.272031 BFGS: 200 16:35:55 -199.511025 3.268535 BFGS: 201 16:35:55 -199.946983 3.243661 BFGS: 202 16:35:55 -200.374849 3.203514 BFGS: 203 16:35:55 -200.799875 3.157593 BFGS: 204 16:35:55 -201.229840 3.111517 BFGS: 205 16:35:55 -201.672372 3.153998 BFGS: 206 16:35:55 -202.130858 3.348892 BFGS: 207 16:35:55 -202.568365 3.751438 BFGS: 208 16:35:56 -202.986299 4.062273 BFGS: 209 16:35:56 -203.373937 4.226755 BFGS: 210 16:35:56 -203.827459 4.308717 BFGS: 211 16:35:56 -204.377333 4.329044 BFGS: 212 16:35:56 -204.908532 4.318717 BFGS: 213 16:35:56 -205.434566 4.309898 BFGS: 214 16:35:56 -205.865348 4.288806 BFGS: 215 16:35:56 -206.234801 4.291770 BFGS: 216 16:35:57 -206.598910 4.297716 BFGS: 217 16:35:57 -206.967431 4.304911 BFGS: 218 16:35:57 -207.419399 4.342114 BFGS: 219 16:35:57 -208.014165 4.522462 BFGS: 220 16:35:57 -208.624484 4.817964 BFGS: 221 16:35:57 -209.250502 5.098815 BFGS: 222 16:35:57 -209.786298 5.263801 BFGS: 223 16:35:57 -210.213388 5.321062 BFGS: 224 16:35:57 -210.583223 5.318013 BFGS: 225 16:35:58 -210.927340 5.416014 BFGS: 226 16:35:58 -211.259899 5.673203 BFGS: 227 16:35:58 -211.586091 5.933598 BFGS: 228 16:35:58 -211.906742 6.197519 BFGS: 229 16:35:58 -212.222810 6.464392 BFGS: 230 16:35:58 -212.537506 6.725038 BFGS: 231 16:35:58 -212.850101 6.989370 BFGS: 232 16:35:58 -213.161199 7.249131 BFGS: 233 16:35:59 -213.469871 7.509593 BFGS: 234 16:35:59 -213.777528 7.761450 BFGS: 235 16:35:59 -214.084351 8.011312 BFGS: 236 16:35:59 -214.391197 8.253453 BFGS: 237 16:35:59 -214.695861 8.494521 BFGS: 238 16:35:59 -214.999615 8.726937 BFGS: 239 16:35:59 -215.306403 8.957489 BFGS: 240 16:35:59 -215.616104 9.176214 BFGS: 241 16:35:59 -215.928013 9.397383 BFGS: 242 16:36:00 -216.243648 9.606854 BFGS: 243 16:36:00 -216.562301 9.820697 BFGS: 244 16:36:00 -216.885414 10.031066 BFGS: 245 16:36:00 -217.215132 10.230323 BFGS: 246 16:36:00 -217.550436 10.432869 BFGS: 247 16:36:00 -217.894990 10.620287 BFGS: 248 16:36:00 -218.248955 10.810617 BFGS: 249 16:36:00 -218.621061 10.956794 BFGS: 250 16:36:00 -219.005322 11.096415 BFGS: 251 16:36:01 -219.389146 11.239074 BFGS: 252 16:36:01 -219.791293 11.341105 BFGS: 253 16:36:01 -220.194765 11.457067 BFGS: 254 16:36:01 -220.612312 11.531838 BFGS: 255 16:36:01 -221.031183 11.620385 BFGS: 256 16:36:01 -221.459989 11.668039 BFGS: 257 16:36:01 -221.882980 11.739680 BFGS: 258 16:36:01 -222.305038 11.785761 BFGS: 259 16:36:02 -222.712472 11.863466 BFGS: 260 16:36:02 -223.115225 11.922646 BFGS: 261 16:36:02 -223.499840 12.019170 BFGS: 262 16:36:02 -223.877685 12.099732 BFGS: 263 16:36:02 -224.239098 12.220121 BFGS: 264 16:36:02 -224.598048 12.318681 BFGS: 265 16:36:02 -224.946860 12.452293 BFGS: 266 16:36:02 -225.299682 12.554413 BFGS: 267 16:36:02 -225.644422 12.692893 BFGS: 268 16:36:03 -225.997771 12.792968 BFGS: 269 16:36:03 -226.347703 12.916473 BFGS: 270 16:36:03 -226.704957 13.014846 BFGS: 271 16:36:03 -227.062448 13.118128 BFGS: 272 16:36:03 -227.427134 13.202348 BFGS: 273 16:36:03 -227.795287 13.279409 BFGS: 274 16:36:03 -228.169642 13.337107 BFGS: 275 16:36:03 -228.546819 13.381920 BFGS: 276 16:36:03 -228.927486 13.797147 BFGS: 277 16:36:04 -229.315178 14.765813 BFGS: 278 16:36:04 -229.698529 15.682548 BFGS: 279 16:36:04 -230.092564 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BFGS: 601 16:36:49 -408.960401 0.236693 BFGS: 602 16:36:49 -408.960737 0.211941 BFGS: 603 16:36:49 -408.961168 0.202775 BFGS: 604 16:36:49 -408.961876 0.213411 BFGS: 605 16:36:49 -408.963116 0.201606 BFGS: 606 16:36:49 -408.965043 0.161548 BFGS: 607 16:36:49 -408.967419 0.170729 BFGS: 608 16:36:49 -408.969650 0.151607 BFGS: 609 16:36:49 -408.971342 0.132489 BFGS: 610 16:36:49 -408.972509 0.082486 BFGS: 611 16:36:49 -408.973077 0.044963 BFGS: 612 16:36:49 -408.973241 0.023663 BFGS: 613 16:36:49 -408.973270 0.017224 BFGS: 614 16:36:50 -408.973277 0.016081 BFGS: 615 16:36:50 -408.973281 0.015527 BFGS: 616 16:36:50 -408.973283 0.014813 BFGS: 617 16:36:50 -408.973284 0.014373 BFGS: 618 16:36:50 -408.973285 0.014790 BFGS: 619 16:36:50 -408.973285 0.015212 BFGS: 620 16:36:50 -408.973285 0.015529 BFGS: 621 16:36:50 -408.973285 0.015749 BFGS: 622 16:36:50 -408.973285 0.015847 BFGS: 623 16:36:50 -408.973285 0.015891 BFGS: 624 16:36:50 -408.973285 0.015889 BFGS: 625 16:36:50 -408.973285 0.015874 BFGS: 626 16:36:50 -408.973285 0.015867 BFGS: 627 16:36:50 -408.973285 0.015849 BFGS: 628 16:36:50 -408.973285 0.015846 BFGS: 629 16:36:50 -408.973285 0.015837 BFGS: 630 16:36:50 -408.973285 0.015828 BFGS: 631 16:36:50 -408.973285 0.015812 BFGS: 632 16:36:50 -408.973285 0.015785 BFGS: 633 16:36:51 -408.973286 0.015731 BFGS: 634 16:36:51 -408.973286 0.015625 BFGS: 635 16:36:51 -408.973287 0.015402 BFGS: 636 16:36:51 -408.973289 0.014924 BFGS: 637 16:36:51 -408.973295 0.014685 BFGS: 638 16:36:51 -408.973310 0.015696 BFGS: 639 16:36:51 -408.973337 0.016933 BFGS: 640 16:36:51 -408.973376 0.016233 BFGS: 641 16:36:51 -408.973402 0.008726 BFGS: 642 16:36:51 -408.973410 0.002194 BFGS: 643 16:36:51 -408.973410 0.000195 BFGS: 644 16:36:51 -408.973410 0.000054 BFGS: 645 16:36:51 -408.973410 0.000021 BFGS: 646 16:36:51 -408.973410 0.000008 BFGS: 647 16:36:51 -408.973410 0.000001 BFGS: 648 16:36:51 -408.973410 0.000000 BFGS: 649 16:36:51 -408.973410 0.000000 BFGS: 650 16:36:51 -408.973410 0.000000 BFGS: 651 16:36:51 -408.973410 0.000000 BFGS: 652 16:36:52 -408.973410 0.000000 BFGS: 653 16:36:52 -408.973410 0.000000 Minimization converged after 653 steps. Maximum force component: 1.6637943015126392e-08 eV/Angstrom Maximum stress component: 2.7836163140377997e-11 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', '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 3.02925196e-01] [7.25616268e-30 1.70502182e-29 4.61180171e-01] [1.84002046e-30 8.52510911e-30 6.18495392e-01] [7.29248625e-29 1.44926855e-28 7.75324453e-01] [3.46076300e-31 0.00000000e+00 9.30354715e-01] [1.17508647e-29 2.34440500e-29 9.03034376e-02] [3.33333333e-01 6.66666667e-01 9.16021259e-01] [3.33333333e-01 6.66666667e-01 7.55342150e-01] [3.33333333e-01 6.66666667e-01 5.97774196e-01] [3.33333333e-01 6.66666667e-01 4.40720710e-01] [3.33333333e-01 6.66666667e-01 2.85169607e-01] [3.33333333e-01 6.66666667e-01 1.28607885e-01] [6.66666667e-01 3.33333333e-01 3.24147691e-01] [6.66666667e-01 3.33333333e-01 9.54458837e-01] [6.66666667e-01 3.33333333e-01 7.96939290e-01] [6.66666667e-01 3.33333333e-01 6.39565725e-01] [6.66666667e-01 3.33333333e-01 4.82233827e-01] [6.66666667e-01 3.33333333e-01 1.12659624e-01] [0.00000000e+00 0.00000000e+00 6.45172166e-03] [9.67755281e-29 1.87552400e-28 8.52983894e-01] [2.63771189e-29 5.96757638e-29 6.96953019e-01] [5.25349598e-29 1.02301309e-28 5.39859206e-01] [3.98597950e-29 8.09885365e-29 3.82169306e-01] [1.79716584e-29 3.62317137e-29 1.68781074e-01] [3.33333333e-01 6.66666667e-01 8.32354571e-01] [3.33333333e-01 6.66666667e-01 6.74325831e-01] [3.33333333e-01 6.66666667e-01 5.17110381e-01] [3.33333333e-01 6.66666667e-01 3.60829566e-01] [3.33333333e-01 6.66666667e-01 2.06902865e-01] [3.33333333e-01 6.66666667e-01 5.22713031e-02] [6.66666667e-01 3.33333333e-01 3.40735233e-02] [6.66666667e-01 3.33333333e-01 2.45507514e-01] [6.66666667e-01 3.33333333e-01 4.05641728e-01] [6.66666667e-01 3.33333333e-01 5.63051817e-01] [6.66666667e-01 3.33333333e-01 7.20414261e-01] [6.66666667e-01 3.33333333e-01 8.78122868e-01]] cellpar = Cell([[3.4191632289659784, 2.5008508053365596e-17, -1.9785793703377214e-16], [-1.7095816144829892, 2.9610822159701673, -1.6123866563454564e-14], [-3.39763277646448e-15, -2.804824439244442e-13, 27.31451416720702]]) forces = [[-1.33696417e-25 -1.10369484e-23 1.07482265e-09] [-7.88480667e-26 -6.48989030e-24 6.32031163e-10] [-2.28842544e-26 -1.88914813e-24 1.83972881e-10] [-1.22596942e-26 -1.01206611e-24 9.85590889e-11] [ 2.79249502e-25 2.30526922e-23 -2.24496435e-09] [-2.57884822e-25 -2.12937885e-23 2.07367035e-09] [-3.94746458e-25 -3.25824830e-23 3.17301390e-09] [ 7.86492955e-26 6.49268125e-24 -6.32283545e-10] [-1.13206663e-24 -9.34451185e-23 9.10007307e-09] [-5.72577321e-25 -4.72640195e-23 4.60276128e-09] [-1.17776846e-25 -9.70355108e-24 9.44990440e-10] [-6.54268959e-26 -5.40114158e-24 5.25984999e-10] [ 5.80131970e-25 4.78912359e-23 -4.66384214e-09] [ 9.77589548e-25 8.07022782e-23 -7.85911407e-09] [-2.06958177e-24 -1.70848762e-22 1.66379430e-08] [ 9.22825379e-25 7.61813694e-23 -7.41884970e-09] [ 4.16322632e-26 3.43683962e-24 -3.34693335e-10] [ 2.12273230e-25 1.75236461e-23 -1.70652349e-09] [-2.71141060e-25 -2.23833216e-23 2.17977834e-09] [-9.50189340e-26 -7.84403277e-24 7.63883619e-10] [-1.28988548e-25 -1.06435029e-23 1.03651219e-09] [ 2.36296799e-25 1.95068472e-23 -1.89965564e-09] [-3.02659369e-25 -2.49852309e-23 2.43316278e-09] [ 1.33592659e-25 1.10289768e-23 -1.07404634e-09] [ 3.01981347e-25 2.49292586e-23 -2.42771197e-09] [ 4.81023744e-25 3.97060102e-23 -3.86673663e-09] [ 5.74860435e-25 4.74608585e-23 -4.62192540e-09] [-2.60605625e-25 -2.15130033e-23 2.09502322e-09] [ 3.06069109e-25 2.52655129e-23 -2.46045898e-09] [-3.33363243e-25 -2.75199068e-23 2.67999976e-09] [ 1.84946795e-25 1.52677857e-23 -1.48683869e-09] [-8.85999584e-26 -7.31413148e-24 7.12279689e-10] [ 4.69549057e-25 3.87623607e-23 -3.77483537e-09] [-8.12160703e-25 -6.70457445e-23 6.52918561e-09] [ 1.90691772e-24 1.57421668e-22 -1.53303572e-08] [-5.38008427e-25 -4.44138400e-23 4.32519927e-09]] stress = [ 2.78361631e-11 2.78361631e-11 2.24792021e-11 4.18569828e-25 -1.18203831e-26 -5.01418944e-27] energy per atom = -11.360372510180548 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833096] [0. 0. 0.37499795] [0. 0. 0.5416686 ] [0. 0. 0.70833332] [0. 0. 0.93053573] [0. 0. 0.04166745] [0.66666667 0.33333333 0.87500039] [0.66666667 0.33333333 0.7638674 ] [0.66666667 0.33333333 0.59722712] [0.66666667 0.33333333 0.43055605] [0.66666667 0.33333333 0.26388781] [0.66666667 0.33333333 0.09722684] [0.33333333 0.66666667 0.3194409 ] [0.33333333 0.66666667 0.98613582] [0.33333333 0.66666667 0.81947411] [0.33333333 0.66666667 0.65277972] [0.33333333 0.66666667 0.48610886] [0.33333333 0.66666667 0.15277843] [0. 0. 0. ] [0. 0. 0.88889025] [0. 0. 0.66666544] [0. 0. 0.49999985] [0. 0. 0.33333093] [0. 0. 0.16666765] [0.66666667 0.33333333 0.83333046] [0.66666667 0.33333333 0.72221431] [0.66666667 0.33333333 0.55555874] [0.66666667 0.33333333 0.38888985] [0.66666667 0.33333333 0.22222074] [0.66666667 0.33333333 0.05555931] [0.33333333 0.66666667 0.11111539] [0.33333333 0.66666667 0.27778151] [0.33333333 0.66666667 0.44444581] [0.33333333 0.66666667 0.61111441] [0.33333333 0.66666667 0.77778245] [0.33333333 0.66666667 0.94444539]] spacegroup = 156 cell = [[3.7988, 0, 0], [-1.8994, 3.2898573038963, 0], [0, 0, 55.8473]] ========================================= Step Time Energy fmax BFGS: 0 16:36:56 -104.556289 3.221354 BFGS: 1 16:36:56 -104.997634 3.207158 BFGS: 2 16:36:56 -105.474945 3.190854 BFGS: 3 16:36:56 -105.949792 3.173580 BFGS: 4 16:36:56 -106.422007 3.155291 BFGS: 5 16:36:56 -106.891420 3.135943 BFGS: 6 16:36:56 -107.357859 3.115495 BFGS: 7 16:36:56 -107.821146 3.093905 BFGS: 8 16:36:57 -108.281101 3.071136 BFGS: 9 16:36:57 -108.737537 3.047147 BFGS: 10 16:36:57 -109.190266 3.021900 BFGS: 11 16:36:57 -109.639227 3.002440 BFGS: 12 16:36:57 -110.088552 2.990810 BFGS: 13 16:36:57 -110.532869 2.961734 BFGS: 14 16:36:57 -110.972758 2.932565 BFGS: 15 16:36:57 -111.407913 2.900780 BFGS: 16 16:36:57 -111.838138 2.867463 BFGS: 17 16:36:58 -112.263212 2.832586 BFGS: 18 16:36:58 -112.682904 2.796116 BFGS: 19 16:36:58 -113.096975 2.758016 BFGS: 20 16:36:58 -113.505181 2.718244 BFGS: 21 16:36:58 -113.907267 2.676757 BFGS: 22 16:36:58 -114.302974 2.633509 BFGS: 23 16:36:58 -114.692034 2.588453 BFGS: 24 16:36:58 -115.074172 2.541541 BFGS: 25 16:36:58 -115.449107 2.492722 BFGS: 26 16:36:59 -115.816548 2.441944 BFGS: 27 16:36:59 -116.176197 2.389156 BFGS: 28 16:36:59 -116.527761 2.334485 BFGS: 29 16:36:59 -116.870915 2.277512 BFGS: 30 16:36:59 -117.205335 2.218362 BFGS: 31 16:36:59 -117.530690 2.156977 BFGS: 32 16:36:59 -117.846640 2.093296 BFGS: 33 16:36:59 -118.152836 2.027260 BFGS: 34 16:36:59 -118.448921 1.958805 BFGS: 35 16:37:00 -118.734527 1.887868 BFGS: 36 16:37:00 -119.009277 1.814384 BFGS: 37 16:37:00 -119.272806 1.738990 BFGS: 38 16:37:00 -119.524789 1.660302 BFGS: 39 16:37:00 -119.764721 1.578810 BFGS: 40 16:37:00 -119.992191 1.494482 BFGS: 41 16:37:00 -120.206772 1.407258 BFGS: 42 16:37:00 -120.408028 1.317071 BFGS: 43 16:37:00 -120.595511 1.223847 BFGS: 44 16:37:01 -120.768763 1.127514 BFGS: 45 16:37:01 -120.927314 1.027997 BFGS: 46 16:37:01 -121.070685 0.925223 BFGS: 47 16:37:01 -121.198387 0.819120 BFGS: 48 16:37:01 -121.309971 0.710222 BFGS: 49 16:37:01 -121.404949 0.597329 BFGS: 50 16:37:01 -121.482738 0.480844 BFGS: 51 16:37:01 -121.542823 0.360804 BFGS: 52 16:37:01 -121.584690 0.237209 BFGS: 53 16:37:02 -121.607849 0.110166 BFGS: 54 16:37:02 -121.612707 0.015714 BFGS: 55 16:37:02 -121.612722 0.018319 BFGS: 56 16:37:02 -121.612767 0.023507 BFGS: 57 16:37:02 -121.612872 0.032033 BFGS: 58 16:37:02 -121.613111 0.046395 BFGS: 59 16:37:02 -121.613644 0.070523 BFGS: 60 16:37:02 -121.615025 0.116800 BFGS: 61 16:37:02 -121.616768 0.163510 BFGS: 62 16:37:03 -121.619742 0.206747 BFGS: 63 16:37:03 -121.624500 0.250261 BFGS: 64 16:37:03 -121.631660 0.294018 BFGS: 65 16:37:03 -121.641724 0.338443 BFGS: 66 16:37:03 -121.655182 0.384211 BFGS: 67 16:37:03 -121.672482 0.432324 BFGS: 68 16:37:03 -121.694065 0.479821 BFGS: 69 16:37:03 -121.720360 0.528700 BFGS: 70 16:37:03 -121.751813 0.577403 BFGS: 71 16:37:04 -121.789013 0.627439 BFGS: 72 16:37:04 -121.832621 0.677804 BFGS: 73 16:37:04 -121.883540 0.729361 BFGS: 74 16:37:04 -121.942979 0.782440 BFGS: 75 16:37:04 -122.012614 0.837330 BFGS: 76 16:37:04 -122.094910 0.894122 BFGS: 77 16:37:04 -122.193667 0.954548 BFGS: 78 16:37:04 -122.314666 1.150462 BFGS: 79 16:37:05 -122.467247 1.489971 BFGS: 80 16:37:05 -122.666736 1.939524 BFGS: 81 16:37:05 -122.939524 2.554948 BFGS: 82 16:37:05 -123.328688 3.356940 BFGS: 83 16:37:05 -123.773069 4.172213 BFGS: 84 16:37:05 -124.267980 4.948554 BFGS: 85 16:37:05 -124.807522 5.647828 BFGS: 86 16:37:05 -125.384140 6.245980 BFGS: 87 16:37:06 -125.989380 6.734574 BFGS: 88 16:37:06 -126.614909 7.116432 BFGS: 89 16:37:06 -127.253495 7.404107 BFGS: 90 16:37:06 -127.898934 7.611806 BFGS: 91 16:37:06 -128.545550 7.748610 BFGS: 92 16:37:06 -129.187921 7.821264 BFGS: 93 16:37:06 -129.817215 7.836842 BFGS: 94 16:37:06 -130.435600 7.789651 BFGS: 95 16:37:07 -131.037750 7.655129 BFGS: 96 16:37:07 -131.620881 7.444513 BFGS: 97 16:37:07 -132.180813 7.142532 BFGS: 98 16:37:07 -132.715022 6.761612 BFGS: 99 16:37:07 -133.220986 6.310628 BFGS: 100 16:37:07 -133.696780 5.793012 BFGS: 101 16:37:07 -134.140433 5.220991 BFGS: 102 16:37:08 -134.551055 4.606430 BFGS: 103 16:37:08 -134.928690 3.962295 BFGS: 104 16:37:08 -135.273892 3.304167 BFGS: 105 16:37:08 -135.588470 2.655317 BFGS: 106 16:37:08 -135.873051 1.999141 BFGS: 107 16:37:08 -136.131425 1.363899 BFGS: 108 16:37:08 -136.366353 1.192701 BFGS: 109 16:37:08 -136.581770 1.043087 BFGS: 110 16:37:09 -136.782591 0.992177 BFGS: 111 16:37:09 -136.950803 1.048049 BFGS: 112 16:37:09 -137.094983 1.147409 BFGS: 113 16:37:09 -137.225235 1.398151 BFGS: 114 16:37:09 -137.347961 1.601987 BFGS: 115 16:37:09 -137.467296 1.764945 BFGS: 116 16:37:09 -137.585455 1.897632 BFGS: 117 16:37:09 -137.703696 2.007307 BFGS: 118 16:37:10 -137.822834 2.098872 BFGS: 119 16:37:10 -137.942766 2.175981 BFGS: 120 16:37:10 -138.063931 2.240023 BFGS: 121 16:37:10 -138.186058 2.292599 BFGS: 122 16:37:10 -138.313737 2.337118 BFGS: 123 16:37:10 -138.446994 2.370560 BFGS: 124 16:37:10 -138.586531 2.397521 BFGS: 125 16:37:10 -138.731593 2.422269 BFGS: 126 16:37:10 -138.882285 2.445018 BFGS: 127 16:37:11 -139.038152 2.470507 BFGS: 128 16:37:11 -139.199138 2.495553 BFGS: 129 16:37:11 -139.365922 2.521893 BFGS: 130 16:37:11 -139.537735 2.551088 BFGS: 131 16:37:11 -139.715088 2.582456 BFGS: 132 16:37:11 -139.898285 2.615144 BFGS: 133 16:37:11 -140.087523 2.647541 BFGS: 134 16:37:11 -140.282960 2.677152 BFGS: 135 16:37:11 -140.484602 2.700429 BFGS: 136 16:37:12 -140.692134 2.727788 BFGS: 137 16:37:12 -140.905728 2.723728 BFGS: 138 16:37:12 -141.123218 2.694862 BFGS: 139 16:37:12 -141.342880 2.633468 BFGS: 140 16:37:12 -141.562313 2.623459 BFGS: 141 16:37:12 -141.778376 2.658755 BFGS: 142 16:37:12 -141.992686 2.689068 BFGS: 143 16:37:12 -142.203670 2.714303 BFGS: 144 16:37:13 -142.409837 2.734093 BFGS: 145 16:37:13 -142.610125 2.750829 BFGS: 146 16:37:13 -142.803560 2.762690 BFGS: 147 16:37:13 -142.990888 2.768256 BFGS: 148 16:37:13 -143.173692 2.772317 BFGS: 149 16:37:13 -143.353232 2.775758 BFGS: 150 16:37:13 -143.531151 2.780407 BFGS: 151 16:37:13 -143.708635 2.980889 BFGS: 152 16:37:14 -143.886608 3.358736 BFGS: 153 16:37:14 -144.065718 3.715110 BFGS: 154 16:37:14 -144.246381 4.053022 BFGS: 155 16:37:14 -144.428300 4.377680 BFGS: 156 16:37:14 -144.612549 4.694959 BFGS: 157 16:37:14 -144.798852 5.010356 BFGS: 158 16:37:14 -144.986402 5.337970 BFGS: 159 16:37:14 -145.176771 5.667687 BFGS: 160 16:37:15 -145.371930 5.990785 BFGS: 161 16:37:15 -145.573697 6.298124 BFGS: 162 16:37:15 -145.784309 6.583245 BFGS: 163 16:37:15 -146.006191 6.840146 BFGS: 164 16:37:15 -146.242241 7.064980 BFGS: 165 16:37:15 -146.495923 7.254563 BFGS: 166 16:37:15 -146.771752 7.407182 BFGS: 167 16:37:15 -147.075203 7.521550 BFGS: 168 16:37:16 -147.415088 7.598331 BFGS: 169 16:37:16 -147.802974 7.635604 BFGS: 170 16:37:16 -148.256464 7.638937 BFGS: 171 16:37:16 -148.764196 7.606213 BFGS: 172 16:37:16 -149.290108 7.544339 BFGS: 173 16:37:16 -149.837359 7.457715 BFGS: 174 16:37:16 -150.410195 7.348568 BFGS: 175 16:37:16 -151.011869 7.217822 BFGS: 176 16:37:17 -151.644687 7.064361 BFGS: 177 16:37:17 -152.308363 7.569136 BFGS: 178 16:37:17 -153.001924 8.288996 BFGS: 179 16:37:17 -153.723080 8.937304 BFGS: 180 16:37:17 -154.468814 9.494521 BFGS: 181 16:37:17 -155.235874 9.940048 BFGS: 182 16:37:17 -156.021633 10.252443 BFGS: 183 16:37:17 -156.825187 10.412504 BFGS: 184 16:37:18 -157.652388 10.412570 BFGS: 185 16:37:18 -158.428013 10.038697 BFGS: 186 16:37:18 -159.298476 9.662588 BFGS: 187 16:37:18 -160.209814 9.124995 BFGS: 188 16:37:18 -161.158817 8.408973 BFGS: 189 16:37:18 -162.147207 7.509740 BFGS: 190 16:37:18 -163.178998 6.430463 BFGS: 191 16:37:18 -164.258793 5.181566 BFGS: 192 16:37:19 -165.392269 4.274247 BFGS: 193 16:37:19 -166.585487 4.181098 BFGS: 194 16:37:19 -167.842378 4.078976 BFGS: 195 16:37:19 -169.169530 4.385960 BFGS: 196 16:37:19 -170.414575 4.772046 BFGS: 197 16:37:19 -171.582904 5.088230 BFGS: 198 16:37:19 -172.691123 5.778614 BFGS: 199 16:37:19 -173.752297 6.965981 BFGS: 200 16:37:20 -174.777529 8.056141 BFGS: 201 16:37:20 -175.775796 8.998984 BFGS: 202 16:37:20 -176.751570 9.917775 BFGS: 203 16:37:20 -177.712725 10.625767 BFGS: 204 16:37:20 -178.657100 11.486113 BFGS: 205 16:37:20 -179.595947 11.932169 BFGS: 206 16:37:20 -180.520528 12.712866 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7062 16:53:59 -421.901522 0.366296 BFGS: 7063 16:53:59 -421.901526 0.366272 BFGS: 7064 16:54:00 -421.901530 0.366248 BFGS: 7065 16:54:00 -421.901533 0.366224 BFGS: 7066 16:54:00 -421.901537 0.366199 BFGS: 7067 16:54:00 -421.901541 0.366175 BFGS: 7068 16:54:00 -421.901545 0.366153 BFGS: 7069 16:54:00 -421.901548 0.366131 BFGS: 7070 16:54:01 -421.901552 0.366109 BFGS: 7071 16:54:01 -421.901556 0.366087 BFGS: 7072 16:54:01 -421.901560 0.366065 BFGS: 7073 16:54:01 -421.901563 0.366046 BFGS: 7074 16:54:01 -421.901567 0.366026 BFGS: 7075 16:54:02 -421.901571 0.366006 BFGS: 7076 16:54:02 -421.901574 0.365985 BFGS: 7077 16:54:02 -421.901578 0.365966 BFGS: 7078 16:54:02 -421.901582 0.365946 BFGS: 7079 16:54:02 -421.901586 0.365926 BFGS: 7080 16:54:02 -421.901589 0.365906 BFGS: 7081 16:54:03 -421.901593 0.365886 BFGS: 7082 16:54:03 -421.901597 0.365865 BFGS: 7083 16:54:03 -421.901601 0.365845 BFGS: 7084 16:54:03 -421.901604 0.365825 BFGS: 7085 16:54:03 -421.901608 0.365803 BFGS: 7086 16:54:04 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0.365138 BFGS: 7111 16:54:08 -421.901705 0.365110 BFGS: 7112 16:54:08 -421.901708 0.365081 BFGS: 7113 16:54:09 -421.901712 0.365053 BFGS: 7114 16:54:09 -421.901716 0.365028 BFGS: 7115 16:54:09 -421.901720 0.365005 BFGS: 7116 16:54:09 -421.901720 0.365004 BFGS: 7117 16:54:10 -421.901724 0.364993 BFGS: 7118 16:54:10 -421.901728 0.364983 BFGS: 7119 16:54:10 -421.901731 0.364973 BFGS: 7120 16:54:10 -421.901735 0.364961 BFGS: 7121 16:54:10 -421.901739 0.364951 BFGS: 7122 16:54:11 -421.901742 0.364941 BFGS: 7123 16:54:11 -421.901746 0.364930 BFGS: 7124 16:54:11 -421.901750 0.364918 BFGS: 7125 16:54:11 -421.901754 0.364906 BFGS: 7126 16:54:11 -421.901757 0.364893 BFGS: 7127 16:54:12 -421.901761 0.364880 BFGS: 7128 16:54:12 -421.901765 0.364865 BFGS: 7129 16:54:12 -421.901769 0.364849 BFGS: 7130 16:54:12 -421.901772 0.364831 BFGS: 7131 16:54:12 -421.901776 0.364813 BFGS: 7132 16:54:13 -421.901780 0.364793 BFGS: 7133 16:54:13 -421.901783 0.364772 BFGS: 7134 16:54:13 -421.901787 0.364749 BFGS: 7135 16:54:13 -421.901791 0.364724 BFGS: 7136 16:54:13 -421.901794 0.364699 BFGS: 7137 16:54:13 -421.901798 0.364673 BFGS: 7138 16:54:13 -421.901802 0.364646 BFGS: 7139 16:54:13 -421.901806 0.364619 BFGS: 7140 16:54:13 -421.901809 0.364589 BFGS: 7141 16:54:13 -421.901813 0.364559 BFGS: 7142 16:54:13 -421.901817 0.364528 BFGS: 7143 16:54:13 -421.901820 0.364496 BFGS: 7144 16:54:14 -421.901824 0.364462 BFGS: 7145 16:54:14 -421.901828 0.364430 BFGS: 7146 16:54:14 -421.901832 0.364398 BFGS: 7147 16:54:14 -421.901835 0.364369 BFGS: 7148 16:54:14 -421.901839 0.364340 BFGS: 7149 16:54:14 -421.901843 0.364312 BFGS: 7150 16:54:14 -421.901846 0.364286 BFGS: 7151 16:54:14 -421.901850 0.364260 BFGS: 7152 16:54:14 -421.901854 0.364233 BFGS: 7153 16:54:14 -421.901858 0.364207 BFGS: 7154 16:54:14 -421.901861 0.364181 BFGS: 7155 16:54:14 -421.901865 0.364153 BFGS: 7156 16:54:14 -421.901869 0.364126 BFGS: 7157 16:54:14 -421.901872 0.364099 BFGS: 7158 16:54:15 -421.901876 0.364071 BFGS: 7159 16:54:15 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0.363454 BFGS: 7184 16:54:19 -421.901973 0.363430 BFGS: 7185 16:54:19 -421.901976 0.363406 BFGS: 7186 16:54:20 -421.901980 0.363385 BFGS: 7187 16:54:20 -421.901984 0.363365 BFGS: 7188 16:54:20 -421.901987 0.363345 BFGS: 7189 16:54:20 -421.901990 0.363334 BFGS: 7190 16:54:20 -421.901994 0.363319 BFGS: 7191 16:54:20 -421.901997 0.363303 BFGS: 7192 16:54:20 -421.902001 0.363286 BFGS: 7193 16:54:20 -421.902005 0.363269 BFGS: 7194 16:54:21 -421.902009 0.363252 BFGS: 7195 16:54:21 -421.902012 0.363233 BFGS: 7196 16:54:21 -421.902016 0.363214 BFGS: 7197 16:54:21 -421.902020 0.363193 BFGS: 7198 16:54:21 -421.902023 0.363170 BFGS: 7199 16:54:22 -421.902027 0.363148 BFGS: 7200 16:54:22 -421.902031 0.363125 BFGS: 7201 16:54:22 -421.902034 0.363101 BFGS: 7202 16:54:22 -421.902038 0.363078 BFGS: 7203 16:54:23 -421.902042 0.363054 BFGS: 7204 16:54:23 -421.902046 0.363031 BFGS: 7205 16:54:23 -421.902049 0.363008 BFGS: 7206 16:54:23 -421.902053 0.362985 BFGS: 7207 16:54:23 -421.902057 0.362963 BFGS: 7208 16:54:24 -421.902060 0.362942 BFGS: 7209 16:54:24 -421.902064 0.362919 BFGS: 7210 16:54:24 -421.902068 0.362897 BFGS: 7211 16:54:24 -421.902071 0.362876 BFGS: 7212 16:54:25 -421.902075 0.362853 BFGS: 7213 16:54:25 -421.902079 0.362831 BFGS: 7214 16:54:25 -421.902083 0.362810 BFGS: 7215 16:54:25 -421.902086 0.362789 BFGS: 7216 16:54:26 -421.902090 0.362766 BFGS: 7217 16:54:26 -421.902094 0.362746 BFGS: 7218 16:54:26 -421.902097 0.362726 BFGS: 7219 16:54:26 -421.902101 0.362704 BFGS: 7220 16:54:26 -421.902105 0.362681 BFGS: 7221 16:54:27 -421.902108 0.362659 BFGS: 7222 16:54:27 -421.902112 0.362637 BFGS: 7223 16:54:27 -421.902116 0.362617 BFGS: 7224 16:54:27 -421.902120 0.362596 BFGS: 7225 16:54:28 -421.902123 0.362573 BFGS: 7226 16:54:28 -421.902127 0.362552 BFGS: 7227 16:54:28 -421.902131 0.362529 BFGS: 7228 16:54:28 -421.902134 0.362504 BFGS: 7229 16:54:28 -421.902138 0.362480 BFGS: 7230 16:54:29 -421.902142 0.362455 BFGS: 7231 16:54:29 -421.902145 0.362429 BFGS: 7232 16:54:29 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0.361769 BFGS: 7257 16:54:33 -421.902241 0.361744 BFGS: 7258 16:54:34 -421.902245 0.361718 BFGS: 7259 16:54:34 -421.902249 0.361693 BFGS: 7260 16:54:34 -421.902252 0.361668 BFGS: 7261 16:54:34 -421.902256 0.361643 BFGS: 7262 16:54:34 -421.902260 0.361617 BFGS: 7263 16:54:34 -421.902263 0.361591 BFGS: 7264 16:54:35 -421.902267 0.361567 BFGS: 7265 16:54:35 -421.902271 0.361543 BFGS: 7266 16:54:35 -421.902275 0.361520 BFGS: 7267 16:54:35 -421.902278 0.361498 BFGS: 7268 16:54:35 -421.902282 0.361478 BFGS: 7269 16:54:35 -421.902286 0.361457 BFGS: 7270 16:54:35 -421.902289 0.361436 BFGS: 7271 16:54:36 -421.902293 0.361414 BFGS: 7272 16:54:36 -421.902297 0.361393 BFGS: 7273 16:54:36 -421.902300 0.361373 BFGS: 7274 16:54:36 -421.902304 0.361349 BFGS: 7275 16:54:36 -421.902308 0.361327 BFGS: 7276 16:54:36 -421.902311 0.361305 BFGS: 7277 16:54:37 -421.902315 0.361283 BFGS: 7278 16:54:37 -421.902319 0.361261 BFGS: 7279 16:54:37 -421.902322 0.361239 BFGS: 7280 16:54:37 -421.902326 0.361216 BFGS: 7281 16:54:37 -421.902330 0.361195 BFGS: 7282 16:54:37 -421.902333 0.361173 BFGS: 7283 16:54:37 -421.902337 0.361149 BFGS: 7284 16:54:38 -421.902341 0.361126 BFGS: 7285 16:54:38 -421.902344 0.361104 BFGS: 7286 16:54:38 -421.902348 0.361081 BFGS: 7287 16:54:38 -421.902352 0.361056 BFGS: 7288 16:54:38 -421.902356 0.361031 BFGS: 7289 16:54:38 -421.902359 0.361007 BFGS: 7290 16:54:38 -421.902363 0.360983 BFGS: 7291 16:54:39 -421.902367 0.360959 BFGS: 7292 16:54:39 -421.902370 0.360936 BFGS: 7293 16:54:39 -421.902374 0.360912 BFGS: 7294 16:54:39 -421.902378 0.360889 BFGS: 7295 16:54:39 -421.902381 0.360866 BFGS: 7296 16:54:39 -421.902385 0.360846 BFGS: 7297 16:54:39 -421.902389 0.360825 BFGS: 7298 16:54:40 -421.902392 0.360805 BFGS: 7299 16:54:40 -421.902396 0.360784 BFGS: 7300 16:54:40 -421.902400 0.360761 BFGS: 7301 16:54:40 -421.902403 0.360739 BFGS: 7302 16:54:40 -421.902407 0.360717 BFGS: 7303 16:54:40 -421.902411 0.360695 BFGS: 7304 16:54:40 -421.902414 0.360673 BFGS: 7305 16:54:41 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7354 16:54:48 -421.902598 0.359484 BFGS: 7355 16:54:48 -421.902601 0.359459 BFGS: 7356 16:54:48 -421.902605 0.359434 BFGS: 7357 16:54:48 -421.902609 0.359410 BFGS: 7358 16:54:49 -421.902612 0.359386 BFGS: 7359 16:54:49 -421.902616 0.359361 BFGS: 7360 16:54:49 -421.902620 0.359337 BFGS: 7361 16:54:49 -421.902623 0.359314 BFGS: 7362 16:54:49 -421.902627 0.359291 BFGS: 7363 16:54:49 -421.902631 0.359269 BFGS: 7364 16:54:50 -421.902634 0.359246 BFGS: 7365 16:54:50 -421.902638 0.359222 BFGS: 7366 16:54:50 -421.902642 0.359198 BFGS: 7367 16:54:50 -421.902645 0.359173 BFGS: 7368 16:54:50 -421.902649 0.359148 BFGS: 7369 16:54:50 -421.902653 0.359125 BFGS: 7370 16:54:50 -421.902656 0.359102 BFGS: 7371 16:54:50 -421.902660 0.359079 BFGS: 7372 16:54:51 -421.902664 0.359057 BFGS: 7373 16:54:51 -421.902667 0.359035 BFGS: 7374 16:54:51 -421.902671 0.359011 BFGS: 7375 16:54:51 -421.902675 0.358987 BFGS: 7376 16:54:51 -421.902678 0.358964 BFGS: 7377 16:54:51 -421.902682 0.358940 BFGS: 7378 16:54:51 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-421.903739 0.352175 BFGS: 7671 16:55:35 -421.903742 0.352149 BFGS: 7672 16:55:35 -421.903746 0.352123 BFGS: 7673 16:55:36 -421.903749 0.352098 BFGS: 7674 16:55:36 -421.903753 0.352074 BFGS: 7675 16:55:36 -421.903757 0.352048 BFGS: 7676 16:55:36 -421.903760 0.352024 BFGS: 7677 16:55:36 -421.903764 0.351999 BFGS: 7678 16:55:37 -421.903767 0.351974 BFGS: 7679 16:55:37 -421.903771 0.351948 BFGS: 7680 16:55:37 -421.903775 0.351922 BFGS: 7681 16:55:37 -421.903778 0.351895 BFGS: 7682 16:55:37 -421.903782 0.351868 BFGS: 7683 16:55:37 -421.903785 0.351842 BFGS: 7684 16:55:38 -421.903789 0.351817 BFGS: 7685 16:55:38 -421.903792 0.351793 BFGS: 7686 16:55:38 -421.903796 0.351770 BFGS: 7687 16:55:38 -421.903800 0.351747 BFGS: 7688 16:55:38 -421.903803 0.351725 BFGS: 7689 16:55:38 -421.903807 0.351703 BFGS: 7690 16:55:38 -421.903810 0.351681 BFGS: 7691 16:55:38 -421.903814 0.351659 BFGS: 7692 16:55:39 -421.903818 0.351637 BFGS: 7693 16:55:39 -421.903821 0.351614 BFGS: 7694 16:55:39 -421.903825 0.351592 BFGS: 7695 16:55:39 -421.903828 0.351569 BFGS: 7696 16:55:39 -421.903832 0.351546 BFGS: 7697 16:55:39 -421.903835 0.351524 BFGS: 7698 16:55:39 -421.903839 0.351502 BFGS: 7699 16:55:39 -421.903843 0.351481 BFGS: 7700 16:55:39 -421.903846 0.351459 BFGS: 7701 16:55:39 -421.903850 0.351438 BFGS: 7702 16:55:40 -421.903853 0.351417 BFGS: 7703 16:55:40 -421.903857 0.351396 BFGS: 7704 16:55:40 -421.903860 0.351376 BFGS: 7705 16:55:40 -421.903864 0.351357 BFGS: 7706 16:55:40 -421.903868 0.351337 BFGS: 7707 16:55:40 -421.903871 0.351317 BFGS: 7708 16:55:40 -421.903875 0.351297 BFGS: 7709 16:55:40 -421.903878 0.351277 BFGS: 7710 16:55:40 -421.903882 0.351254 BFGS: 7711 16:55:40 -421.903886 0.351230 BFGS: 7712 16:55:40 -421.903889 0.351206 BFGS: 7713 16:55:41 -421.903893 0.351184 BFGS: 7714 16:55:41 -421.903896 0.351161 BFGS: 7715 16:55:41 -421.903900 0.351138 BFGS: 7716 16:55:41 -421.903903 0.351115 BFGS: 7717 16:55:41 -421.903907 0.351091 BFGS: 7718 16:55:41 -421.903911 0.351068 BFGS: 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0.349913 BFGS: 7768 16:55:49 -421.904089 0.349894 BFGS: 7769 16:55:50 -421.904093 0.349875 BFGS: 7770 16:55:50 -421.904096 0.349856 BFGS: 7771 16:55:50 -421.904100 0.349836 BFGS: 7772 16:55:50 -421.904103 0.349815 BFGS: 7773 16:55:50 -421.904107 0.349793 BFGS: 7774 16:55:50 -421.904110 0.349770 BFGS: 7775 16:55:50 -421.904114 0.349745 BFGS: 7776 16:55:51 -421.904118 0.349720 BFGS: 7777 16:55:51 -421.904121 0.349695 BFGS: 7778 16:55:51 -421.904125 0.349670 BFGS: 7779 16:55:51 -421.904128 0.349646 BFGS: 7780 16:55:51 -421.904132 0.349622 BFGS: 7781 16:55:51 -421.904135 0.349597 BFGS: 7782 16:55:52 -421.904139 0.349573 BFGS: 7783 16:55:52 -421.904143 0.349548 BFGS: 7784 16:55:52 -421.904146 0.349522 BFGS: 7785 16:55:52 -421.904150 0.349496 BFGS: 7786 16:55:52 -421.904153 0.349471 BFGS: 7787 16:55:52 -421.904157 0.349447 BFGS: 7788 16:55:52 -421.904160 0.349422 BFGS: 7789 16:55:53 -421.904164 0.349399 BFGS: 7790 16:55:53 -421.904167 0.349375 BFGS: 7791 16:55:53 -421.904171 0.349350 BFGS: 7792 16:55:53 -421.904175 0.349326 BFGS: 7793 16:55:53 -421.904178 0.349302 BFGS: 7794 16:55:53 -421.904182 0.349279 BFGS: 7795 16:55:54 -421.904185 0.349252 BFGS: 7796 16:55:54 -421.904189 0.349225 BFGS: 7797 16:55:54 -421.904192 0.349199 BFGS: 7798 16:55:54 -421.904196 0.349176 BFGS: 7799 16:55:54 -421.904200 0.349153 BFGS: 7800 16:55:54 -421.904203 0.349131 BFGS: 7801 16:55:54 -421.904207 0.349110 BFGS: 7802 16:55:55 -421.904210 0.349087 BFGS: 7803 16:55:55 -421.904214 0.349065 BFGS: 7804 16:55:55 -421.904217 0.349041 BFGS: 7805 16:55:55 -421.904221 0.349017 BFGS: 7806 16:55:55 -421.904224 0.348994 BFGS: 7807 16:55:55 -421.904228 0.348971 BFGS: 7808 16:55:56 -421.904232 0.348948 BFGS: 7809 16:55:56 -421.904235 0.348925 BFGS: 7810 16:55:56 -421.904239 0.348903 BFGS: 7811 16:55:56 -421.904242 0.348883 BFGS: 7812 16:55:56 -421.904246 0.348862 BFGS: 7813 16:55:56 -421.904249 0.348843 BFGS: 7814 16:55:56 -421.904253 0.348823 BFGS: 7815 16:55:57 -421.904256 0.348803 BFGS: 7816 16:55:57 -421.904260 0.348783 BFGS: 7817 16:55:57 -421.904264 0.348762 BFGS: 7818 16:55:57 -421.904267 0.348742 BFGS: 7819 16:55:57 -421.904271 0.348721 BFGS: 7820 16:55:58 -421.904274 0.348699 BFGS: 7821 16:55:58 -421.904278 0.348676 BFGS: 7822 16:55:58 -421.904281 0.348653 BFGS: 7823 16:55:58 -421.904285 0.348622 BFGS: 7824 16:55:59 -421.904288 0.348592 BFGS: 7825 16:55:59 -421.904292 0.348562 BFGS: 7826 16:55:59 -421.904296 0.348532 BFGS: 7827 16:55:59 -421.904299 0.348503 BFGS: 7828 16:55:59 -421.904303 0.348476 BFGS: 7829 16:56:00 -421.904306 0.348448 BFGS: 7830 16:56:00 -421.904310 0.348421 BFGS: 7831 16:56:00 -421.904313 0.348395 BFGS: 7832 16:56:00 -421.904317 0.348369 BFGS: 7833 16:56:00 -421.904320 0.348343 BFGS: 7834 16:56:00 -421.904324 0.348318 BFGS: 7835 16:56:00 -421.904327 0.348294 BFGS: 7836 16:56:01 -421.904331 0.348271 BFGS: 7837 16:56:01 -421.904335 0.348248 BFGS: 7838 16:56:01 -421.904338 0.348225 BFGS: 7839 16:56:01 -421.904342 0.348202 BFGS: 7840 16:56:01 -421.904345 0.348181 BFGS: 7841 16:56:01 -421.904349 0.348161 BFGS: 7842 16:56:01 -421.904352 0.348141 BFGS: 7843 16:56:02 -421.904356 0.348122 BFGS: 7844 16:56:02 -421.904359 0.348102 BFGS: 7845 16:56:02 -421.904363 0.348081 BFGS: 7846 16:56:02 -421.904367 0.348061 BFGS: 7847 16:56:03 -421.904370 0.348040 BFGS: 7848 16:56:03 -421.904374 0.348018 BFGS: 7849 16:56:03 -421.904377 0.347996 BFGS: 7850 16:56:03 -421.904381 0.347975 BFGS: 7851 16:56:03 -421.904384 0.347953 BFGS: 7852 16:56:04 -421.904388 0.347932 BFGS: 7853 16:56:04 -421.904391 0.347910 BFGS: 7854 16:56:04 -421.904395 0.347887 BFGS: 7855 16:56:04 -421.904398 0.347863 BFGS: 7856 16:56:04 -421.904402 0.347841 BFGS: 7857 16:56:04 -421.904406 0.347817 BFGS: 7858 16:56:04 -421.904409 0.347793 BFGS: 7859 16:56:05 -421.904413 0.347769 BFGS: 7860 16:56:05 -421.904416 0.347746 BFGS: 7861 16:56:05 -421.904420 0.347723 BFGS: 7862 16:56:05 -421.904423 0.347700 BFGS: 7863 16:56:05 -421.904427 0.347678 BFGS: 7864 16:56:06 -421.904430 0.347654 BFGS: 7865 16:56:06 -421.904434 0.347630 BFGS: 7866 16:56:06 -421.904437 0.347605 BFGS: 7867 16:56:06 -421.904441 0.347581 BFGS: 7868 16:56:06 -421.904444 0.347557 BFGS: 7869 16:56:06 -421.904448 0.347533 BFGS: 7870 16:56:06 -421.904452 0.347509 BFGS: 7871 16:56:06 -421.904455 0.347485 BFGS: 7872 16:56:06 -421.904459 0.347461 BFGS: 7873 16:56:07 -421.904462 0.347436 BFGS: 7874 16:56:07 -421.904466 0.347412 BFGS: 7875 16:56:07 -421.904469 0.347386 BFGS: 7876 16:56:07 -421.904473 0.347358 BFGS: 7877 16:56:07 -421.904476 0.347330 BFGS: 7878 16:56:07 -421.904480 0.347303 BFGS: 7879 16:56:07 -421.904483 0.347275 BFGS: 7880 16:56:08 -421.904487 0.347246 BFGS: 7881 16:56:08 -421.904491 0.347219 BFGS: 7882 16:56:08 -421.904494 0.347191 BFGS: 7883 16:56:08 -421.904498 0.347170 BFGS: 7884 16:56:09 -421.904501 0.347149 BFGS: 7885 16:56:09 -421.904505 0.347129 BFGS: 7886 16:56:09 -421.904508 0.347109 BFGS: 7887 16:56:09 -421.904512 0.347090 BFGS: 7888 16:56:09 -421.904515 0.347069 BFGS: 7889 16:56:10 -421.904519 0.347049 BFGS: 7890 16:56:10 -421.904522 0.347029 BFGS: 7891 16:56:10 -421.904526 0.347007 BFGS: 7892 16:56:10 -421.904529 0.346985 BFGS: 7893 16:56:10 -421.904533 0.346962 BFGS: 7894 16:56:11 -421.904536 0.346938 BFGS: 7895 16:56:11 -421.904540 0.346913 BFGS: 7896 16:56:11 -421.904544 0.346887 BFGS: 7897 16:56:11 -421.904547 0.346862 BFGS: 7898 16:56:11 -421.904551 0.346835 BFGS: 7899 16:56:12 -421.904554 0.346810 BFGS: 7900 16:56:12 -421.904558 0.346784 BFGS: 7901 16:56:12 -421.904561 0.346759 BFGS: 7902 16:56:12 -421.904565 0.346735 BFGS: 7903 16:56:13 -421.904568 0.346711 BFGS: 7904 16:56:13 -421.904572 0.346687 BFGS: 7905 16:56:13 -421.904575 0.346664 BFGS: 7906 16:56:14 -421.904579 0.346641 BFGS: 7907 16:56:14 -421.904582 0.346621 BFGS: 7908 16:56:14 -421.904586 0.346601 BFGS: 7909 16:56:14 -421.904589 0.346580 BFGS: 7910 16:56:14 -421.904593 0.346559 BFGS: 7911 16:56:14 -421.904597 0.346538 BFGS: 7912 16:56:15 -421.904600 0.346521 BFGS: 7913 16:56:15 -421.904604 0.346503 BFGS: 7914 16:56:15 -421.904607 0.346483 BFGS: 7915 16:56:15 -421.904611 0.346463 BFGS: 7916 16:56:15 -421.904614 0.346442 BFGS: 7917 16:56:16 -421.904618 0.346422 BFGS: 7918 16:56:16 -421.904621 0.346401 BFGS: 7919 16:56:16 -421.904625 0.346377 BFGS: 7920 16:56:16 -421.904628 0.346351 BFGS: 7921 16:56:16 -421.904632 0.346325 BFGS: 7922 16:56:17 -421.904635 0.346299 BFGS: 7923 16:56:17 -421.904639 0.346272 BFGS: 7924 16:56:17 -421.904642 0.346245 BFGS: 7925 16:56:17 -421.904646 0.346219 BFGS: 7926 16:56:17 -421.904649 0.346194 BFGS: 7927 16:56:18 -421.904653 0.346169 BFGS: 7928 16:56:18 -421.904656 0.346143 BFGS: 7929 16:56:18 -421.904660 0.346118 BFGS: 7930 16:56:18 -421.904664 0.346094 BFGS: 7931 16:56:18 -421.904667 0.346071 BFGS: 7932 16:56:18 -421.904671 0.346048 BFGS: 7933 16:56:18 -421.904674 0.346026 BFGS: 7934 16:56:18 -421.904678 0.346003 BFGS: 7935 16:56:19 -421.904681 0.345979 BFGS: 7936 16:56:19 -421.904685 0.345955 BFGS: 7937 16:56:19 -421.904688 0.345932 BFGS: 7938 16:56:19 -421.904692 0.345909 BFGS: 7939 16:56:19 -421.904695 0.345885 BFGS: 7940 16:56:19 -421.904699 0.345862 BFGS: 7941 16:56:19 -421.904702 0.345838 BFGS: 7942 16:56:20 -421.904706 0.345813 BFGS: 7943 16:56:20 -421.904709 0.345790 BFGS: 7944 16:56:20 -421.904713 0.345768 BFGS: 7945 16:56:20 -421.904716 0.345747 BFGS: 7946 16:56:20 -421.904720 0.345726 BFGS: 7947 16:56:21 -421.904723 0.345705 BFGS: 7948 16:56:21 -421.904727 0.345683 BFGS: 7949 16:56:21 -421.904730 0.345661 BFGS: 7950 16:56:21 -421.904734 0.345638 BFGS: 7951 16:56:21 -421.904738 0.345615 BFGS: 7952 16:56:21 -421.904741 0.345592 BFGS: 7953 16:56:21 -421.904745 0.345567 BFGS: 7954 16:56:21 -421.904748 0.345542 BFGS: 7955 16:56:21 -421.904752 0.345517 BFGS: 7956 16:56:21 -421.904755 0.345491 BFGS: 7957 16:56:22 -421.904759 0.345465 BFGS: 7958 16:56:22 -421.904762 0.345438 BFGS: 7959 16:56:22 -421.904766 0.345412 BFGS: 7960 16:56:22 -421.904769 0.345387 BFGS: 7961 16:56:22 -421.904773 0.345362 BFGS: 7962 16:56:22 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-421.905031 0.343637 BFGS: 8036 16:56:27 -421.905034 0.343613 BFGS: 8037 16:56:27 -421.905038 0.343591 BFGS: 8038 16:56:27 -421.905041 0.343568 BFGS: 8039 16:56:27 -421.905045 0.343546 BFGS: 8040 16:56:27 -421.905048 0.343523 BFGS: 8041 16:56:27 -421.905052 0.343501 BFGS: 8042 16:56:27 -421.905055 0.343477 BFGS: 8043 16:56:27 -421.905059 0.343453 BFGS: 8044 16:56:28 -421.905062 0.343430 BFGS: 8045 16:56:28 -421.905066 0.343407 BFGS: 8046 16:56:28 -421.905069 0.343384 BFGS: 8047 16:56:28 -421.905073 0.343358 BFGS: 8048 16:56:28 -421.905076 0.343333 BFGS: 8049 16:56:28 -421.905080 0.343308 BFGS: 8050 16:56:28 -421.905083 0.343285 BFGS: 8051 16:56:28 -421.905087 0.343262 BFGS: 8052 16:56:28 -421.905090 0.343238 BFGS: 8053 16:56:28 -421.905094 0.343215 BFGS: 8054 16:56:28 -421.905097 0.343191 BFGS: 8055 16:56:28 -421.905101 0.343166 BFGS: 8056 16:56:28 -421.905104 0.343141 BFGS: 8057 16:56:28 -421.905108 0.343117 BFGS: 8058 16:56:28 -421.905111 0.343091 BFGS: 8059 16:56:29 -421.905115 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8084 16:56:30 -421.905202 0.342531 BFGS: 8085 16:56:30 -421.905205 0.342508 BFGS: 8086 16:56:30 -421.905209 0.342484 BFGS: 8087 16:56:30 -421.905212 0.342461 BFGS: 8088 16:56:30 -421.905216 0.342437 BFGS: 8089 16:56:30 -421.905219 0.342414 BFGS: 8090 16:56:31 -421.905223 0.342392 BFGS: 8091 16:56:31 -421.905226 0.342369 BFGS: 8092 16:56:31 -421.905230 0.342347 BFGS: 8093 16:56:31 -421.905233 0.342325 BFGS: 8094 16:56:31 -421.905237 0.342303 BFGS: 8095 16:56:31 -421.905240 0.342281 BFGS: 8096 16:56:31 -421.905244 0.342258 BFGS: 8097 16:56:31 -421.905247 0.342234 BFGS: 8098 16:56:31 -421.905251 0.342210 BFGS: 8099 16:56:31 -421.905254 0.342186 BFGS: 8100 16:56:31 -421.905258 0.342162 BFGS: 8101 16:56:31 -421.905261 0.342138 BFGS: 8102 16:56:31 -421.905265 0.342113 BFGS: 8103 16:56:31 -421.905268 0.342089 BFGS: 8104 16:56:31 -421.905272 0.342065 BFGS: 8105 16:56:32 -421.905275 0.342042 BFGS: 8106 16:56:32 -421.905279 0.342019 BFGS: 8107 16:56:32 -421.905282 0.341996 BFGS: 8108 16:56:32 -421.905286 0.341970 BFGS: 8109 16:56:32 -421.905289 0.341946 BFGS: 8110 16:56:32 -421.905293 0.341921 BFGS: 8111 16:56:32 -421.905296 0.341897 BFGS: 8112 16:56:32 -421.905300 0.341872 BFGS: 8113 16:56:32 -421.905303 0.341848 BFGS: 8114 16:56:32 -421.905306 0.341823 BFGS: 8115 16:56:32 -421.905310 0.341800 BFGS: 8116 16:56:32 -421.905313 0.341777 BFGS: 8117 16:56:32 -421.905317 0.341753 BFGS: 8118 16:56:32 -421.905320 0.341729 BFGS: 8119 16:56:32 -421.905324 0.341704 BFGS: 8120 16:56:33 -421.905327 0.341679 BFGS: 8121 16:56:33 -421.905331 0.341654 BFGS: 8122 16:56:33 -421.905334 0.341630 BFGS: 8123 16:56:33 -421.905338 0.341607 BFGS: 8124 16:56:33 -421.905341 0.341584 BFGS: 8125 16:56:33 -421.905345 0.341560 BFGS: 8126 16:56:33 -421.905348 0.341536 BFGS: 8127 16:56:33 -421.905352 0.341512 BFGS: 8128 16:56:33 -421.905355 0.341488 BFGS: 8129 16:56:33 -421.905359 0.341463 BFGS: 8130 16:56:33 -421.905362 0.341439 BFGS: 8131 16:56:33 -421.905366 0.341415 BFGS: 8132 16:56:33 -421.905369 0.341391 BFGS: 8133 16:56:33 -421.905373 0.341366 BFGS: 8134 16:56:33 -421.905376 0.341342 BFGS: 8135 16:56:34 -421.905380 0.341318 BFGS: 8136 16:56:34 -421.905383 0.341296 BFGS: 8137 16:56:34 -421.905387 0.341274 BFGS: 8138 16:56:34 -421.905390 0.341252 BFGS: 8139 16:56:34 -421.905394 0.341230 BFGS: 8140 16:56:34 -421.905397 0.341208 BFGS: 8141 16:56:34 -421.905400 0.341184 BFGS: 8142 16:56:34 -421.905404 0.341162 BFGS: 8143 16:56:34 -421.905407 0.341139 BFGS: 8144 16:56:34 -421.905411 0.341115 BFGS: 8145 16:56:34 -421.905414 0.341092 BFGS: 8146 16:56:34 -421.905418 0.341069 BFGS: 8147 16:56:35 -421.905421 0.341047 BFGS: 8148 16:56:35 -421.905425 0.341025 BFGS: 8149 16:56:35 -421.905428 0.341003 BFGS: 8150 16:56:35 -421.905432 0.340980 BFGS: 8151 16:56:35 -421.905435 0.340956 BFGS: 8152 16:56:36 -421.905439 0.340932 BFGS: 8153 16:56:36 -421.905439 0.340928 BFGS: 8154 16:56:36 -421.905443 0.340905 BFGS: 8155 16:56:36 -421.905446 0.340883 BFGS: 8156 16:56:36 -421.905450 0.340861 BFGS: 8157 16:56:36 -421.905453 0.340839 BFGS: 8158 16:56:36 -421.905457 0.340818 BFGS: 8159 16:56:36 -421.905460 0.340796 BFGS: 8160 16:56:36 -421.905464 0.340774 BFGS: 8161 16:56:37 -421.905467 0.340753 BFGS: 8162 16:56:37 -421.905471 0.340733 BFGS: 8163 16:56:37 -421.905474 0.340712 BFGS: 8164 16:56:37 -421.905477 0.340691 BFGS: 8165 16:56:37 -421.905481 0.340668 BFGS: 8166 16:56:38 -421.905484 0.340645 BFGS: 8167 16:56:38 -421.905488 0.340623 BFGS: 8168 16:56:38 -421.905491 0.340601 BFGS: 8169 16:56:38 -421.905495 0.340579 BFGS: 8170 16:56:38 -421.905498 0.340558 BFGS: 8171 16:56:39 -421.905502 0.340537 BFGS: 8172 16:56:39 -421.905505 0.340516 BFGS: 8173 16:56:39 -421.905509 0.340496 BFGS: 8174 16:56:39 -421.905512 0.340476 BFGS: 8175 16:56:39 -421.905516 0.340454 BFGS: 8176 16:56:40 -421.905519 0.340431 BFGS: 8177 16:56:40 -421.905523 0.340409 BFGS: 8178 16:56:40 -421.905526 0.340387 BFGS: 8179 16:56:40 -421.905529 0.340364 BFGS: 8180 16:56:40 -421.905533 0.340341 BFGS: 8181 16:56:40 -421.905536 0.340318 BFGS: 8182 16:56:40 -421.905540 0.340295 BFGS: 8183 16:56:40 -421.905543 0.340273 BFGS: 8184 16:56:41 -421.905547 0.340250 BFGS: 8185 16:56:41 -421.905550 0.340228 BFGS: 8186 16:56:41 -421.905554 0.340206 BFGS: 8187 16:56:41 -421.905557 0.340184 BFGS: 8188 16:56:41 -421.905561 0.340161 BFGS: 8189 16:56:41 -421.905564 0.340137 BFGS: 8190 16:56:42 -421.905568 0.340114 BFGS: 8191 16:56:42 -421.905571 0.340089 BFGS: 8192 16:56:42 -421.905575 0.340064 BFGS: 8193 16:56:42 -421.905578 0.340039 BFGS: 8194 16:56:42 -421.905581 0.340014 BFGS: 8195 16:56:43 -421.905585 0.339987 BFGS: 8196 16:56:43 -421.905588 0.339961 BFGS: 8197 16:56:43 -421.905592 0.339935 BFGS: 8198 16:56:43 -421.905595 0.339909 BFGS: 8199 16:56:44 -421.905599 0.339883 BFGS: 8200 16:56:44 -421.905602 0.339856 BFGS: 8201 16:56:44 -421.905606 0.339830 BFGS: 8202 16:56:44 -421.905609 0.339803 BFGS: 8203 16:56:44 -421.905613 0.339778 BFGS: 8204 16:56:44 -421.905616 0.339754 BFGS: 8205 16:56:45 -421.905620 0.339731 BFGS: 8206 16:56:45 -421.905623 0.339707 BFGS: 8207 16:56:45 -421.905626 0.339684 BFGS: 8208 16:56:45 -421.905630 0.339660 BFGS: 8209 16:56:45 -421.905633 0.339638 BFGS: 8210 16:56:46 -421.905637 0.339616 BFGS: 8211 16:56:46 -421.905640 0.339594 BFGS: 8212 16:56:46 -421.905644 0.339570 BFGS: 8213 16:56:46 -421.905647 0.339547 BFGS: 8214 16:56:46 -421.905651 0.339523 BFGS: 8215 16:56:47 -421.905654 0.339498 BFGS: 8216 16:56:47 -421.905658 0.339473 BFGS: 8217 16:56:47 -421.905661 0.339449 BFGS: 8218 16:56:47 -421.905665 0.339424 BFGS: 8219 16:56:47 -421.905668 0.339397 BFGS: 8220 16:56:47 -421.905671 0.339370 BFGS: 8221 16:56:47 -421.905675 0.339340 BFGS: 8222 16:56:47 -421.905678 0.339312 BFGS: 8223 16:56:47 -421.905682 0.339286 BFGS: 8224 16:56:47 -421.905685 0.339260 BFGS: 8225 16:56:48 -421.905689 0.339240 BFGS: 8226 16:56:48 -421.905692 0.339219 BFGS: 8227 16:56:48 -421.905696 0.339199 BFGS: 8228 16:56:48 -421.905699 0.339179 BFGS: 8229 16:56:48 -421.905703 0.339160 BFGS: 8230 16:56:48 -421.905706 0.339141 BFGS: 8231 16:56:48 -421.905709 0.339122 BFGS: 8232 16:56:48 -421.905713 0.339103 BFGS: 8233 16:56:49 -421.905716 0.339085 BFGS: 8234 16:56:49 -421.905720 0.339065 BFGS: 8235 16:56:49 -421.905723 0.339041 BFGS: 8236 16:56:49 -421.905727 0.339018 BFGS: 8237 16:56:49 -421.905730 0.338995 BFGS: 8238 16:56:49 -421.905734 0.338975 BFGS: 8239 16:56:49 -421.905737 0.338955 BFGS: 8240 16:56:49 -421.905741 0.338935 BFGS: 8241 16:56:49 -421.905744 0.338915 BFGS: 8242 16:56:49 -421.905747 0.338895 BFGS: 8243 16:56:49 -421.905751 0.338874 BFGS: 8244 16:56:50 -421.905754 0.338854 BFGS: 8245 16:56:50 -421.905758 0.338833 BFGS: 8246 16:56:50 -421.905761 0.338811 BFGS: 8247 16:56:50 -421.905765 0.338788 BFGS: 8248 16:56:50 -421.905768 0.338766 BFGS: 8249 16:56:50 -421.905772 0.338743 BFGS: 8250 16:56:50 -421.905775 0.338720 BFGS: 8251 16:56:50 -421.905778 0.338696 BFGS: 8252 16:56:50 -421.905782 0.338674 BFGS: 8253 16:56:51 -421.905785 0.338652 BFGS: 8254 16:56:51 -421.905789 0.338630 BFGS: 8255 16:56:51 -421.905792 0.338606 BFGS: 8256 16:56:51 -421.905796 0.338581 BFGS: 8257 16:56:51 -421.905799 0.338558 BFGS: 8258 16:56:51 -421.905803 0.338533 BFGS: 8259 16:56:51 -421.905806 0.338510 BFGS: 8260 16:56:52 -421.905810 0.338487 BFGS: 8261 16:56:52 -421.905813 0.338463 BFGS: 8262 16:56:52 -421.905816 0.338443 BFGS: 8263 16:56:52 -421.905820 0.338420 BFGS: 8264 16:56:52 -421.905823 0.338398 BFGS: 8265 16:56:52 -421.905827 0.338375 BFGS: 8266 16:56:52 -421.905830 0.338352 BFGS: 8267 16:56:52 -421.905834 0.338328 BFGS: 8268 16:56:53 -421.905837 0.338304 BFGS: 8269 16:56:53 -421.905841 0.338279 BFGS: 8270 16:56:53 -421.905844 0.338254 BFGS: 8271 16:56:53 -421.905847 0.338231 BFGS: 8272 16:56:53 -421.905851 0.338207 BFGS: 8273 16:56:53 -421.905854 0.338183 BFGS: 8274 16:56:53 -421.905858 0.338159 BFGS: 8275 16:56:54 -421.905861 0.338134 BFGS: 8276 16:56:54 -421.905865 0.338109 BFGS: 8277 16:56:54 -421.905868 0.338083 BFGS: 8278 16:56:54 -421.905872 0.338058 BFGS: 8279 16:56:54 -421.905875 0.338033 BFGS: 8280 16:56:54 -421.905878 0.338007 BFGS: 8281 16:56:55 -421.905882 0.337982 BFGS: 8282 16:56:55 -421.905885 0.337957 BFGS: 8283 16:56:55 -421.905889 0.337931 BFGS: 8284 16:56:55 -421.905892 0.337905 BFGS: 8285 16:56:55 -421.905896 0.337879 BFGS: 8286 16:56:56 -421.905899 0.337853 BFGS: 8287 16:56:56 -421.905902 0.337826 BFGS: 8288 16:56:56 -421.905906 0.337802 BFGS: 8289 16:56:56 -421.905909 0.337777 BFGS: 8290 16:56:56 -421.905913 0.337751 BFGS: 8291 16:56:56 -421.905916 0.337726 BFGS: 8292 16:56:56 -421.905920 0.337702 BFGS: 8293 16:56:56 -421.905923 0.337678 BFGS: 8294 16:56:57 -421.905927 0.337654 BFGS: 8295 16:56:57 -421.905930 0.337631 BFGS: 8296 16:56:57 -421.905933 0.337606 BFGS: 8297 16:56:57 -421.905937 0.337581 BFGS: 8298 16:56:57 -421.905940 0.337557 BFGS: 8299 16:56:58 -421.905944 0.337534 BFGS: 8300 16:56:58 -421.905947 0.337511 BFGS: 8301 16:56:58 -421.905951 0.337488 BFGS: 8302 16:56:58 -421.905954 0.337465 BFGS: 8303 16:56:58 -421.905958 0.337441 BFGS: 8304 16:56:58 -421.905961 0.337419 BFGS: 8305 16:56:58 -421.905964 0.337396 BFGS: 8306 16:56:58 -421.905968 0.337373 BFGS: 8307 16:56:59 -421.905971 0.337351 BFGS: 8308 16:56:59 -421.905975 0.337328 BFGS: 8309 16:56:59 -421.905978 0.337306 BFGS: 8310 16:56:59 -421.905982 0.337285 BFGS: 8311 16:56:59 -421.905985 0.337264 BFGS: 8312 16:56:59 -421.905988 0.337243 BFGS: 8313 16:57:00 -421.905992 0.337222 BFGS: 8314 16:57:00 -421.905995 0.337202 BFGS: 8315 16:57:00 -421.905999 0.337182 BFGS: 8316 16:57:00 -421.906002 0.337163 BFGS: 8317 16:57:00 -421.906006 0.337143 BFGS: 8318 16:57:01 -421.906009 0.337122 BFGS: 8319 16:57:01 -421.906013 0.337101 BFGS: 8320 16:57:01 -421.906016 0.337079 BFGS: 8321 16:57:01 -421.906019 0.337057 BFGS: 8322 16:57:01 -421.906023 0.337035 BFGS: 8323 16:57:01 -421.906026 0.337012 BFGS: 8324 16:57:01 -421.906030 0.336990 BFGS: 8325 16:57:02 -421.906033 0.336967 BFGS: 8326 16:57:02 -421.906037 0.336944 BFGS: 8327 16:57:02 -421.906040 0.336920 BFGS: 8328 16:57:02 -421.906043 0.336897 BFGS: 8329 16:57:02 -421.906047 0.336873 BFGS: 8330 16:57:02 -421.906050 0.336850 BFGS: 8331 16:57:02 -421.906054 0.336826 BFGS: 8332 16:57:03 -421.906057 0.336803 BFGS: 8333 16:57:03 -421.906061 0.336780 BFGS: 8334 16:57:03 -421.906064 0.336757 BFGS: 8335 16:57:03 -421.906067 0.336733 BFGS: 8336 16:57:03 -421.906071 0.336713 BFGS: 8337 16:57:03 -421.906074 0.336692 BFGS: 8338 16:57:03 -421.906078 0.336670 BFGS: 8339 16:57:04 -421.906081 0.336648 BFGS: 8340 16:57:04 -421.906085 0.336626 BFGS: 8341 16:57:04 -421.906088 0.336603 BFGS: 8342 16:57:04 -421.906091 0.336580 BFGS: 8343 16:57:04 -421.906095 0.336556 BFGS: 8344 16:57:04 -421.906098 0.336532 BFGS: 8345 16:57:04 -421.906102 0.336507 BFGS: 8346 16:57:05 -421.906105 0.336483 BFGS: 8347 16:57:05 -421.906109 0.336456 BFGS: 8348 16:57:05 -421.906112 0.336430 BFGS: 8349 16:57:05 -421.906115 0.336405 BFGS: 8350 16:57:05 -421.906119 0.336378 BFGS: 8351 16:57:05 -421.906122 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8376 16:57:09 -421.906208 0.335760 BFGS: 8377 16:57:09 -421.906211 0.335737 BFGS: 8378 16:57:09 -421.906215 0.335714 BFGS: 8379 16:57:10 -421.906218 0.335690 BFGS: 8380 16:57:10 -421.906222 0.335667 BFGS: 8381 16:57:10 -421.906225 0.335644 BFGS: 8382 16:57:10 -421.906228 0.335620 BFGS: 8383 16:57:10 -421.906232 0.335596 BFGS: 8384 16:57:10 -421.906235 0.335573 BFGS: 8385 16:57:10 -421.906239 0.335549 BFGS: 8386 16:57:11 -421.906242 0.335527 BFGS: 8387 16:57:11 -421.906246 0.335503 BFGS: 8388 16:57:11 -421.906249 0.335480 BFGS: 8389 16:57:11 -421.906252 0.335457 BFGS: 8390 16:57:11 -421.906256 0.335432 BFGS: 8391 16:57:11 -421.906259 0.335404 BFGS: 8392 16:57:11 -421.906263 0.335376 BFGS: 8393 16:57:12 -421.906266 0.335349 BFGS: 8394 16:57:12 -421.906269 0.335325 BFGS: 8395 16:57:12 -421.906273 0.335301 BFGS: 8396 16:57:12 -421.906276 0.335279 BFGS: 8397 16:57:12 -421.906280 0.335252 BFGS: 8398 16:57:12 -421.906283 0.335222 BFGS: 8399 16:57:12 -421.906287 0.335194 BFGS: 8400 16:57:13 -421.906290 0.335167 BFGS: 8401 16:57:13 -421.906293 0.335142 BFGS: 8402 16:57:13 -421.906297 0.335119 BFGS: 8403 16:57:13 -421.906300 0.335100 BFGS: 8404 16:57:14 -421.906304 0.335081 BFGS: 8405 16:57:14 -421.906307 0.335062 BFGS: 8406 16:57:14 -421.906310 0.335045 BFGS: 8407 16:57:14 -421.906314 0.335028 BFGS: 8408 16:57:14 -421.906317 0.335010 BFGS: 8409 16:57:15 -421.906321 0.334993 BFGS: 8410 16:57:15 -421.906324 0.334976 BFGS: 8411 16:57:15 -421.906328 0.334957 BFGS: 8412 16:57:15 -421.906331 0.334938 BFGS: 8413 16:57:15 -421.906334 0.334919 BFGS: 8414 16:57:15 -421.906338 0.334899 BFGS: 8415 16:57:15 -421.906341 0.334878 BFGS: 8416 16:57:15 -421.906345 0.334856 BFGS: 8417 16:57:15 -421.906348 0.334834 BFGS: 8418 16:57:16 -421.906351 0.334810 BFGS: 8419 16:57:16 -421.906355 0.334787 BFGS: 8420 16:57:16 -421.906358 0.334764 BFGS: 8421 16:57:16 -421.906362 0.334740 BFGS: 8422 16:57:16 -421.906365 0.334716 BFGS: 8423 16:57:16 -421.906368 0.334691 BFGS: 8424 16:57:17 -421.906372 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8449 16:57:22 -421.906457 0.334052 BFGS: 8450 16:57:22 -421.906460 0.334027 BFGS: 8451 16:57:22 -421.906464 0.334000 BFGS: 8452 16:57:23 -421.906467 0.333973 BFGS: 8453 16:57:23 -421.906471 0.333947 BFGS: 8454 16:57:23 -421.906474 0.333922 BFGS: 8455 16:57:23 -421.906477 0.333898 BFGS: 8456 16:57:24 -421.906481 0.333873 BFGS: 8457 16:57:24 -421.906484 0.333849 BFGS: 8458 16:57:24 -421.906488 0.333825 BFGS: 8459 16:57:24 -421.906491 0.333800 BFGS: 8460 16:57:24 -421.906494 0.333777 BFGS: 8461 16:57:24 -421.906498 0.333752 BFGS: 8462 16:57:24 -421.906501 0.333727 BFGS: 8463 16:57:24 -421.906505 0.333704 BFGS: 8464 16:57:25 -421.906508 0.333680 BFGS: 8465 16:57:25 -421.906511 0.333656 BFGS: 8466 16:57:25 -421.906515 0.333632 BFGS: 8467 16:57:25 -421.906518 0.333608 BFGS: 8468 16:57:25 -421.906522 0.333585 BFGS: 8469 16:57:26 -421.906525 0.333564 BFGS: 8470 16:57:26 -421.906528 0.333543 BFGS: 8471 16:57:26 -421.906532 0.333522 BFGS: 8472 16:57:26 -421.906535 0.333502 BFGS: 8473 16:57:27 -421.906539 0.333481 BFGS: 8474 16:57:27 -421.906542 0.333460 BFGS: 8475 16:57:27 -421.906545 0.333439 BFGS: 8476 16:57:27 -421.906549 0.333417 BFGS: 8477 16:57:27 -421.906552 0.333396 BFGS: 8478 16:57:28 -421.906556 0.333373 BFGS: 8479 16:57:28 -421.906559 0.333351 BFGS: 8480 16:57:28 -421.906562 0.333327 BFGS: 8481 16:57:28 -421.906566 0.333304 BFGS: 8482 16:57:28 -421.906569 0.333282 BFGS: 8483 16:57:29 -421.906573 0.333259 BFGS: 8484 16:57:29 -421.906576 0.333237 BFGS: 8485 16:57:29 -421.906579 0.333214 BFGS: 8486 16:57:29 -421.906583 0.333191 BFGS: 8487 16:57:29 -421.906586 0.333168 BFGS: 8488 16:57:29 -421.906590 0.333146 BFGS: 8489 16:57:30 -421.906593 0.333123 BFGS: 8490 16:57:30 -421.906596 0.333102 BFGS: 8491 16:57:30 -421.906600 0.333079 BFGS: 8492 16:57:30 -421.906603 0.333057 BFGS: 8493 16:57:30 -421.906607 0.333034 BFGS: 8494 16:57:30 -421.906610 0.333013 BFGS: 8495 16:57:31 -421.906613 0.332992 BFGS: 8496 16:57:31 -421.906617 0.332970 BFGS: 8497 16:57:31 -421.906620 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8522 16:57:35 -421.906705 0.332344 BFGS: 8523 16:57:35 -421.906708 0.332319 BFGS: 8524 16:57:35 -421.906712 0.332293 BFGS: 8525 16:57:35 -421.906715 0.332269 BFGS: 8526 16:57:36 -421.906718 0.332246 BFGS: 8527 16:57:36 -421.906722 0.332223 BFGS: 8528 16:57:36 -421.906725 0.332200 BFGS: 8529 16:57:36 -421.906729 0.332178 BFGS: 8530 16:57:36 -421.906732 0.332157 BFGS: 8531 16:57:36 -421.906735 0.332134 BFGS: 8532 16:57:37 -421.906739 0.332112 BFGS: 8533 16:57:37 -421.906742 0.332090 BFGS: 8534 16:57:37 -421.906745 0.332070 BFGS: 8535 16:57:37 -421.906749 0.332049 BFGS: 8536 16:57:37 -421.906752 0.332027 BFGS: 8537 16:57:38 -421.906756 0.332006 BFGS: 8538 16:57:38 -421.906759 0.331983 BFGS: 8539 16:57:38 -421.906762 0.331960 BFGS: 8540 16:57:38 -421.906766 0.331936 BFGS: 8541 16:57:38 -421.906769 0.331913 BFGS: 8542 16:57:38 -421.906772 0.331887 BFGS: 8543 16:57:39 -421.906776 0.331862 BFGS: 8544 16:57:39 -421.906779 0.331836 BFGS: 8545 16:57:39 -421.906783 0.331811 BFGS: 8546 16:57:39 -421.906786 0.331788 BFGS: 8547 16:57:39 -421.906789 0.331766 BFGS: 8548 16:57:39 -421.906793 0.331743 BFGS: 8549 16:57:40 -421.906796 0.331720 BFGS: 8550 16:57:40 -421.906800 0.331701 BFGS: 8551 16:57:40 -421.906803 0.331679 BFGS: 8552 16:57:40 -421.906806 0.331656 BFGS: 8553 16:57:40 -421.906810 0.331632 BFGS: 8554 16:57:40 -421.906813 0.331609 BFGS: 8555 16:57:41 -421.906816 0.331586 BFGS: 8556 16:57:41 -421.906820 0.331562 BFGS: 8557 16:57:41 -421.906823 0.331538 BFGS: 8558 16:57:41 -421.906827 0.331513 BFGS: 8559 16:57:41 -421.906830 0.331488 BFGS: 8560 16:57:42 -421.906833 0.331462 BFGS: 8561 16:57:42 -421.906837 0.331435 BFGS: 8562 16:57:42 -421.906840 0.331409 BFGS: 8563 16:57:42 -421.906843 0.331383 BFGS: 8564 16:57:43 -421.906847 0.331358 BFGS: 8565 16:57:43 -421.906850 0.331333 BFGS: 8566 16:57:43 -421.906854 0.331309 BFGS: 8567 16:57:43 -421.906857 0.331284 BFGS: 8568 16:57:43 -421.906860 0.331260 BFGS: 8569 16:57:44 -421.906864 0.331235 BFGS: 8570 16:57:44 -421.906867 0.331213 BFGS: 8571 16:57:44 -421.906870 0.331190 BFGS: 8572 16:57:44 -421.906874 0.331167 BFGS: 8573 16:57:44 -421.906877 0.331144 BFGS: 8574 16:57:44 -421.906881 0.331122 BFGS: 8575 16:57:44 -421.906884 0.331100 BFGS: 8576 16:57:45 -421.906887 0.331078 BFGS: 8577 16:57:45 -421.906891 0.331058 BFGS: 8578 16:57:45 -421.906894 0.331038 BFGS: 8579 16:57:45 -421.906897 0.331017 BFGS: 8580 16:57:45 -421.906901 0.330994 BFGS: 8581 16:57:45 -421.906904 0.330970 BFGS: 8582 16:57:45 -421.906908 0.330948 BFGS: 8583 16:57:45 -421.906911 0.330924 BFGS: 8584 16:57:45 -421.906914 0.330900 BFGS: 8585 16:57:46 -421.906918 0.330876 BFGS: 8586 16:57:46 -421.906921 0.330852 BFGS: 8587 16:57:46 -421.906924 0.330829 BFGS: 8588 16:57:46 -421.906928 0.330806 BFGS: 8589 16:57:46 -421.906931 0.330782 BFGS: 8590 16:57:46 -421.906934 0.330758 BFGS: 8591 16:57:46 -421.906938 0.330732 BFGS: 8592 16:57:47 -421.906941 0.330707 BFGS: 8593 16:57:47 -421.906945 0.330683 BFGS: 8594 16:57:47 -421.906948 0.330657 BFGS: 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-421.907032 0.330100 BFGS: 8620 16:57:50 -421.907035 0.330077 BFGS: 8621 16:57:50 -421.907039 0.330055 BFGS: 8622 16:57:50 -421.907042 0.330034 BFGS: 8623 16:57:50 -421.907046 0.330012 BFGS: 8624 16:57:50 -421.907049 0.329982 BFGS: 8625 16:57:50 -421.907052 0.329952 BFGS: 8626 16:57:51 -421.907056 0.329925 BFGS: 8627 16:57:51 -421.907059 0.329897 BFGS: 8628 16:57:51 -421.907062 0.329870 BFGS: 8629 16:57:51 -421.907066 0.329843 BFGS: 8630 16:57:51 -421.907069 0.329820 BFGS: 8631 16:57:52 -421.907072 0.329795 BFGS: 8632 16:57:52 -421.907075 0.329771 BFGS: 8633 16:57:52 -421.907079 0.329746 BFGS: 8634 16:57:52 -421.907082 0.329721 BFGS: 8635 16:57:52 -421.907086 0.329696 BFGS: 8636 16:57:52 -421.907089 0.329672 BFGS: 8637 16:57:52 -421.907092 0.329648 BFGS: 8638 16:57:53 -421.907096 0.329624 BFGS: 8639 16:57:53 -421.907099 0.329601 BFGS: 8640 16:57:53 -421.907102 0.329579 BFGS: 8641 16:57:53 -421.907106 0.329556 BFGS: 8642 16:57:53 -421.907109 0.329534 BFGS: 8643 16:57:53 -421.907112 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-421.907277 0.328430 BFGS: 8693 16:58:00 -421.907280 0.328407 BFGS: 8694 16:58:00 -421.907283 0.328382 BFGS: 8695 16:58:00 -421.907287 0.328356 BFGS: 8696 16:58:00 -421.907290 0.328329 BFGS: 8697 16:58:00 -421.907293 0.328302 BFGS: 8698 16:58:01 -421.907297 0.328275 BFGS: 8699 16:58:01 -421.907300 0.328244 BFGS: 8700 16:58:01 -421.907303 0.328214 BFGS: 8701 16:58:01 -421.907307 0.328184 BFGS: 8702 16:58:01 -421.907310 0.328154 BFGS: 8703 16:58:01 -421.907314 0.328126 BFGS: 8704 16:58:02 -421.907317 0.328099 BFGS: 8705 16:58:02 -421.907320 0.328073 BFGS: 8706 16:58:02 -421.907324 0.328048 BFGS: 8707 16:58:02 -421.907327 0.328026 BFGS: 8708 16:58:02 -421.907330 0.328004 BFGS: 8709 16:58:02 -421.907334 0.327982 BFGS: 8710 16:58:03 -421.907337 0.327961 BFGS: 8711 16:58:03 -421.907340 0.327939 BFGS: 8712 16:58:03 -421.907344 0.327918 BFGS: 8713 16:58:03 -421.907347 0.327898 BFGS: 8714 16:58:03 -421.907350 0.327877 BFGS: 8715 16:58:03 -421.907354 0.327855 BFGS: 8716 16:58:04 -421.907357 0.327833 BFGS: 8717 16:58:04 -421.907360 0.327812 BFGS: 8718 16:58:04 -421.907364 0.327789 BFGS: 8719 16:58:04 -421.907367 0.327767 BFGS: 8720 16:58:04 -421.907370 0.327745 BFGS: 8721 16:58:04 -421.907374 0.327723 BFGS: 8722 16:58:04 -421.907377 0.327701 BFGS: 8723 16:58:05 -421.907380 0.327679 BFGS: 8724 16:58:05 -421.907384 0.327659 BFGS: 8725 16:58:05 -421.907387 0.327637 BFGS: 8726 16:58:05 -421.907390 0.327615 BFGS: 8727 16:58:05 -421.907394 0.327591 BFGS: 8728 16:58:05 -421.907397 0.327568 BFGS: 8729 16:58:05 -421.907400 0.327544 BFGS: 8730 16:58:06 -421.907404 0.327522 BFGS: 8731 16:58:06 -421.907407 0.327498 BFGS: 8732 16:58:06 -421.907410 0.327475 BFGS: 8733 16:58:06 -421.907414 0.327451 BFGS: 8734 16:58:06 -421.907417 0.327427 BFGS: 8735 16:58:06 -421.907420 0.327403 BFGS: 8736 16:58:06 -421.907424 0.327379 BFGS: 8737 16:58:06 -421.907427 0.327355 BFGS: 8738 16:58:07 -421.907430 0.327331 BFGS: 8739 16:58:07 -421.907434 0.327306 BFGS: 8740 16:58:07 -421.907437 0.327280 BFGS: 8741 16:58:07 -421.907440 0.327256 BFGS: 8742 16:58:07 -421.907444 0.327232 BFGS: 8743 16:58:07 -421.907447 0.327208 BFGS: 8744 16:58:08 -421.907450 0.327183 BFGS: 8745 16:58:08 -421.907454 0.327159 BFGS: 8746 16:58:08 -421.907457 0.327135 BFGS: 8747 16:58:08 -421.907460 0.327112 BFGS: 8748 16:58:08 -421.907464 0.327088 BFGS: 8749 16:58:08 -421.907467 0.327065 BFGS: 8750 16:58:08 -421.907470 0.327044 BFGS: 8751 16:58:08 -421.907474 0.327023 BFGS: 8752 16:58:09 -421.907477 0.327002 BFGS: 8753 16:58:09 -421.907480 0.326980 BFGS: 8754 16:58:09 -421.907484 0.326958 BFGS: 8755 16:58:09 -421.907487 0.326937 BFGS: 8756 16:58:09 -421.907490 0.326916 BFGS: 8757 16:58:09 -421.907494 0.326894 BFGS: 8758 16:58:10 -421.907497 0.326871 BFGS: 8759 16:58:10 -421.907500 0.326848 BFGS: 8760 16:58:10 -421.907504 0.326824 BFGS: 8761 16:58:10 -421.907507 0.326800 BFGS: 8762 16:58:10 -421.907510 0.326775 BFGS: 8763 16:58:10 -421.907514 0.326750 BFGS: 8764 16:58:10 -421.907517 0.326725 BFGS: 8765 16:58:10 -421.907520 0.326700 BFGS: 8766 16:58:11 -421.907524 0.326675 BFGS: 8767 16:58:11 -421.907527 0.326651 BFGS: 8768 16:58:11 -421.907530 0.326626 BFGS: 8769 16:58:11 -421.907534 0.326601 BFGS: 8770 16:58:11 -421.907537 0.326576 BFGS: 8771 16:58:11 -421.907540 0.326551 BFGS: 8772 16:58:11 -421.907544 0.326527 BFGS: 8773 16:58:12 -421.907547 0.326504 BFGS: 8774 16:58:12 -421.907550 0.326480 BFGS: 8775 16:58:12 -421.907554 0.326457 BFGS: 8776 16:58:12 -421.907557 0.326434 BFGS: 8777 16:58:12 -421.907560 0.326410 BFGS: 8778 16:58:12 -421.907564 0.326388 BFGS: 8779 16:58:13 -421.907567 0.326364 BFGS: 8780 16:58:13 -421.907570 0.326342 BFGS: 8781 16:58:13 -421.907574 0.326318 BFGS: 8782 16:58:13 -421.907577 0.326295 BFGS: 8783 16:58:13 -421.907580 0.326272 BFGS: 8784 16:58:13 -421.907583 0.326249 BFGS: 8785 16:58:13 -421.907587 0.326226 BFGS: 8786 16:58:14 -421.907590 0.326204 BFGS: 8787 16:58:14 -421.907593 0.326183 BFGS: 8788 16:58:14 -421.907597 0.326161 BFGS: 8789 16:58:14 -421.907600 0.326138 BFGS: 8790 16:58:14 -421.907603 0.326116 BFGS: 8791 16:58:14 -421.907607 0.326095 BFGS: 8792 16:58:15 -421.907610 0.326074 BFGS: 8793 16:58:15 -421.907613 0.326052 BFGS: 8794 16:58:15 -421.907617 0.326030 BFGS: 8795 16:58:15 -421.907620 0.326008 BFGS: 8796 16:58:15 -421.907623 0.325987 BFGS: 8797 16:58:15 -421.907627 0.325965 BFGS: 8798 16:58:15 -421.907630 0.325943 BFGS: 8799 16:58:16 -421.907633 0.325921 BFGS: 8800 16:58:16 -421.907637 0.325900 BFGS: 8801 16:58:16 -421.907640 0.325879 BFGS: 8802 16:58:16 -421.907643 0.325856 BFGS: 8803 16:58:16 -421.907647 0.325833 BFGS: 8804 16:58:16 -421.907650 0.325809 BFGS: 8805 16:58:17 -421.907653 0.325785 BFGS: 8806 16:58:17 -421.907657 0.325760 BFGS: 8807 16:58:17 -421.907660 0.325736 BFGS: 8808 16:58:17 -421.907663 0.325712 BFGS: 8809 16:58:17 -421.907666 0.325689 BFGS: 8810 16:58:17 -421.907670 0.325665 BFGS: 8811 16:58:17 -421.907673 0.325642 BFGS: 8812 16:58:18 -421.907676 0.325619 BFGS: 8813 16:58:18 -421.907680 0.325595 BFGS: 8814 16:58:18 -421.907683 0.325571 BFGS: 8815 16:58:18 -421.907686 0.325547 BFGS: 8816 16:58:18 -421.907690 0.325523 BFGS: 8817 16:58:18 -421.907693 0.325500 BFGS: 8818 16:58:19 -421.907696 0.325478 BFGS: 8819 16:58:19 -421.907700 0.325455 BFGS: 8820 16:58:19 -421.907703 0.325432 BFGS: 8821 16:58:19 -421.907706 0.325409 BFGS: 8822 16:58:19 -421.907710 0.325387 BFGS: 8823 16:58:19 -421.907713 0.325366 BFGS: 8824 16:58:19 -421.907716 0.325345 BFGS: 8825 16:58:20 -421.907720 0.325324 BFGS: 8826 16:58:20 -421.907723 0.325302 BFGS: 8827 16:58:20 -421.907726 0.325281 BFGS: 8828 16:58:20 -421.907729 0.325258 BFGS: 8829 16:58:20 -421.907733 0.325235 BFGS: 8830 16:58:20 -421.907736 0.325211 BFGS: 8831 16:58:20 -421.907739 0.325187 BFGS: 8832 16:58:20 -421.907743 0.325162 BFGS: 8833 16:58:21 -421.907746 0.325138 BFGS: 8834 16:58:21 -421.907749 0.325113 BFGS: 8835 16:58:21 -421.907753 0.325089 BFGS: 8836 16:58:21 -421.907756 0.325065 BFGS: 8837 16:58:21 -421.907759 0.325040 BFGS: 8838 16:58:21 -421.907763 0.325015 BFGS: 8839 16:58:21 -421.907766 0.324991 BFGS: 8840 16:58:21 -421.907769 0.324967 BFGS: 8841 16:58:21 -421.907773 0.324943 BFGS: 8842 16:58:21 -421.907776 0.324920 BFGS: 8843 16:58:21 -421.907779 0.324897 BFGS: 8844 16:58:21 -421.907782 0.324874 BFGS: 8845 16:58:22 -421.907786 0.324850 BFGS: 8846 16:58:22 -421.907789 0.324825 BFGS: 8847 16:58:22 -421.907792 0.324801 BFGS: 8848 16:58:22 -421.907796 0.324776 BFGS: 8849 16:58:22 -421.907799 0.324752 BFGS: 8850 16:58:22 -421.907802 0.324728 BFGS: 8851 16:58:22 -421.907806 0.324705 BFGS: 8852 16:58:22 -421.907809 0.324683 BFGS: 8853 16:58:22 -421.907812 0.324660 BFGS: 8854 16:58:22 -421.907816 0.324638 BFGS: 8855 16:58:22 -421.907819 0.324615 BFGS: 8856 16:58:22 -421.907822 0.324591 BFGS: 8857 16:58:22 -421.907825 0.324568 BFGS: 8858 16:58:22 -421.907829 0.324545 BFGS: 8859 16:58:22 -421.907832 0.324524 BFGS: 8860 16:58:23 -421.907835 0.324503 BFGS: 8861 16:58:23 -421.907839 0.324480 BFGS: 8862 16:58:23 -421.907842 0.324456 BFGS: 8863 16:58:23 -421.907845 0.324434 BFGS: 8864 16:58:23 -421.907849 0.324412 BFGS: 8865 16:58:23 -421.907852 0.324388 BFGS: 8866 16:58:23 -421.907855 0.324364 BFGS: 8867 16:58:23 -421.907859 0.324340 BFGS: 8868 16:58:23 -421.907862 0.324316 BFGS: 8869 16:58:23 -421.907865 0.324292 BFGS: 8870 16:58:23 -421.907868 0.324270 BFGS: 8871 16:58:23 -421.907872 0.324248 BFGS: 8872 16:58:24 -421.907875 0.324226 BFGS: 8873 16:58:24 -421.907878 0.324204 BFGS: 8874 16:58:24 -421.907882 0.324181 BFGS: 8875 16:58:24 -421.907885 0.324157 BFGS: 8876 16:58:24 -421.907888 0.324134 BFGS: 8877 16:58:24 -421.907892 0.324112 BFGS: 8878 16:58:24 -421.907895 0.324091 BFGS: 8879 16:58:25 -421.907898 0.324068 BFGS: 8880 16:58:25 -421.907901 0.324046 BFGS: 8881 16:58:25 -421.907905 0.324024 BFGS: 8882 16:58:25 -421.907908 0.324004 BFGS: 8883 16:58:25 -421.907911 0.323983 BFGS: 8884 16:58:25 -421.907915 0.323962 BFGS: 8885 16:58:25 -421.907918 0.323940 BFGS: 8886 16:58:26 -421.907921 0.323914 BFGS: 8887 16:58:26 -421.907925 0.323890 BFGS: 8888 16:58:26 -421.907928 0.323864 BFGS: 8889 16:58:27 -421.907931 0.323838 BFGS: 8890 16:58:27 -421.907934 0.323812 BFGS: 8891 16:58:28 -421.907938 0.323786 BFGS: 8892 16:58:28 -421.907941 0.323759 BFGS: 8893 16:58:28 -421.907944 0.323731 BFGS: 8894 16:58:28 -421.907948 0.323704 BFGS: 8895 16:58:28 -421.907951 0.323677 BFGS: 8896 16:58:28 -421.907954 0.323651 BFGS: 8897 16:58:28 -421.907958 0.323623 BFGS: 8898 16:58:28 -421.907961 0.323596 BFGS: 8899 16:58:29 -421.907964 0.323569 BFGS: 8900 16:58:29 -421.907967 0.323542 BFGS: 8901 16:58:29 -421.907971 0.323516 BFGS: 8902 16:58:29 -421.907974 0.323490 BFGS: 8903 16:58:29 -421.907977 0.323466 BFGS: 8904 16:58:29 -421.907981 0.323441 BFGS: 8905 16:58:29 -421.907984 0.323417 BFGS: 8906 16:58:29 -421.907987 0.323393 BFGS: 8907 16:58:29 -421.907991 0.323368 BFGS: 8908 16:58:29 -421.907994 0.323344 BFGS: 8909 16:58:30 -421.907997 0.323322 BFGS: 8910 16:58:30 -421.908000 0.323301 BFGS: 8911 16:58:30 -421.908004 0.323279 BFGS: 8912 16:58:30 -421.908007 0.323257 BFGS: 8913 16:58:31 -421.908010 0.323238 BFGS: 8914 16:58:31 -421.908014 0.323218 BFGS: 8915 16:58:31 -421.908017 0.323197 BFGS: 8916 16:58:31 -421.908020 0.323177 BFGS: 8917 16:58:32 -421.908023 0.323159 BFGS: 8918 16:58:32 -421.908027 0.323142 BFGS: 8919 16:58:32 -421.908030 0.323126 BFGS: 8920 16:58:32 -421.908033 0.323109 BFGS: 8921 16:58:33 -421.908037 0.323090 BFGS: 8922 16:58:33 -421.908040 0.323069 BFGS: 8923 16:58:33 -421.908043 0.323046 BFGS: 8924 16:58:33 -421.908047 0.323017 BFGS: 8925 16:58:34 -421.908050 0.322987 BFGS: 8926 16:58:34 -421.908053 0.322959 BFGS: 8927 16:58:34 -421.908056 0.322932 BFGS: 8928 16:58:34 -421.908060 0.322906 BFGS: 8929 16:58:35 -421.908063 0.322880 BFGS: 8930 16:58:35 -421.908066 0.322855 BFGS: 8931 16:58:35 -421.908070 0.322832 BFGS: 8932 16:58:35 -421.908073 0.322809 BFGS: 8933 16:58:35 -421.908076 0.322787 BFGS: 8934 16:58:36 -421.908079 0.322765 BFGS: 8935 16:58:36 -421.908083 0.322744 BFGS: 8936 16:58:36 -421.908086 0.322722 BFGS: 8937 16:58:37 -421.908089 0.322700 BFGS: 8938 16:58:37 -421.908093 0.322677 BFGS: 8939 16:58:37 -421.908096 0.322655 BFGS: 8940 16:58:37 -421.908099 0.322632 BFGS: 8941 16:58:38 -421.908102 0.322611 BFGS: 8942 16:58:38 -421.908106 0.322589 BFGS: 8943 16:58:38 -421.908109 0.322569 BFGS: 8944 16:58:38 -421.908112 0.322548 BFGS: 8945 16:58:39 -421.908116 0.322527 BFGS: 8946 16:58:39 -421.908119 0.322506 BFGS: 8947 16:58:39 -421.908122 0.322486 BFGS: 8948 16:58:39 -421.908125 0.322465 BFGS: 8949 16:58:39 -421.908129 0.322442 BFGS: 8950 16:58:39 -421.908132 0.322419 BFGS: 8951 16:58:40 -421.908135 0.322396 BFGS: 8952 16:58:40 -421.908139 0.322372 BFGS: 8953 16:58:40 -421.908142 0.322348 BFGS: 8954 16:58:40 -421.908145 0.322324 BFGS: 8955 16:58:40 -421.908148 0.322300 BFGS: 8956 16:58:40 -421.908152 0.322276 BFGS: 8957 16:58:40 -421.908155 0.322251 BFGS: 8958 16:58:40 -421.908158 0.322227 BFGS: 8959 16:58:40 -421.908162 0.322202 BFGS: 8960 16:58:40 -421.908165 0.322178 BFGS: 8961 16:58:40 -421.908168 0.322155 BFGS: 8962 16:58:40 -421.908171 0.322131 BFGS: 8963 16:58:40 -421.908175 0.322107 BFGS: 8964 16:58:40 -421.908178 0.322084 BFGS: 8965 16:58:40 -421.908181 0.322059 BFGS: 8966 16:58:41 -421.908185 0.322034 BFGS: 8967 16:58:41 -421.908188 0.322008 BFGS: 8968 16:58:41 -421.908191 0.321981 BFGS: 8969 16:58:41 -421.908194 0.321955 BFGS: 8970 16:58:41 -421.908198 0.321932 BFGS: 8971 16:58:41 -421.908201 0.321909 BFGS: 8972 16:58:42 -421.908204 0.321885 BFGS: 8973 16:58:42 -421.908208 0.321861 BFGS: 8974 16:58:42 -421.908211 0.321837 BFGS: 8975 16:58:42 -421.908214 0.321812 BFGS: 8976 16:58:42 -421.908217 0.321787 BFGS: 8977 16:58:42 -421.908221 0.321762 BFGS: 8978 16:58:42 -421.908224 0.321738 BFGS: 8979 16:58:43 -421.908227 0.321714 BFGS: 8980 16:58:43 -421.908230 0.321690 BFGS: 8981 16:58:43 -421.908234 0.321664 BFGS: 8982 16:58:43 -421.908237 0.321640 BFGS: 8983 16:58:43 -421.908240 0.321615 BFGS: 8984 16:58:43 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9033 16:58:51 -421.908404 0.320448 BFGS: 9034 16:58:51 -421.908407 0.320424 BFGS: 9035 16:58:51 -421.908410 0.320397 BFGS: 9036 16:58:52 -421.908414 0.320372 BFGS: 9037 16:58:52 -421.908417 0.320345 BFGS: 9038 16:58:52 -421.908420 0.320320 BFGS: 9039 16:58:52 -421.908423 0.320293 BFGS: 9040 16:58:52 -421.908427 0.320268 BFGS: 9041 16:58:52 -421.908430 0.320242 BFGS: 9042 16:58:52 -421.908433 0.320216 BFGS: 9043 16:58:53 -421.908436 0.320192 BFGS: 9044 16:58:53 -421.908440 0.320168 BFGS: 9045 16:58:53 -421.908443 0.320145 BFGS: 9046 16:58:53 -421.908446 0.320123 BFGS: 9047 16:58:53 -421.908449 0.320102 BFGS: 9048 16:58:53 -421.908453 0.320080 BFGS: 9049 16:58:53 -421.908456 0.320058 BFGS: 9050 16:58:54 -421.908459 0.320036 BFGS: 9051 16:58:54 -421.908463 0.320015 BFGS: 9052 16:58:54 -421.908466 0.319993 BFGS: 9053 16:58:54 -421.908469 0.319972 BFGS: 9054 16:58:54 -421.908472 0.319953 BFGS: 9055 16:58:54 -421.908476 0.319933 BFGS: 9056 16:58:54 -421.908479 0.319913 BFGS: 9057 16:58:55 -421.908482 0.319891 BFGS: 9058 16:58:55 -421.908485 0.319869 BFGS: 9059 16:58:55 -421.908489 0.319847 BFGS: 9060 16:58:55 -421.908492 0.319823 BFGS: 9061 16:58:55 -421.908495 0.319800 BFGS: 9062 16:58:55 -421.908498 0.319777 BFGS: 9063 16:58:55 -421.908502 0.319755 BFGS: 9064 16:58:56 -421.908505 0.319733 BFGS: 9065 16:58:56 -421.908508 0.319711 BFGS: 9066 16:58:56 -421.908511 0.319689 BFGS: 9067 16:58:56 -421.908515 0.319667 BFGS: 9068 16:58:56 -421.908518 0.319643 BFGS: 9069 16:58:56 -421.908521 0.319621 BFGS: 9070 16:58:56 -421.908524 0.319598 BFGS: 9071 16:58:57 -421.908528 0.319575 BFGS: 9072 16:58:57 -421.908531 0.319551 BFGS: 9073 16:58:57 -421.908534 0.319526 BFGS: 9074 16:58:57 -421.908537 0.319500 BFGS: 9075 16:58:57 -421.908541 0.319476 BFGS: 9076 16:58:57 -421.908544 0.319452 BFGS: 9077 16:58:58 -421.908547 0.319428 BFGS: 9078 16:58:58 -421.908550 0.319403 BFGS: 9079 16:58:58 -421.908554 0.319378 BFGS: 9080 16:58:58 -421.908557 0.319352 BFGS: 9081 16:58:58 -421.908560 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-421.908955 0.316498 BFGS: 9204 16:59:11 -421.908959 0.316474 BFGS: 9205 16:59:11 -421.908962 0.316449 BFGS: 9206 16:59:11 -421.908965 0.316426 BFGS: 9207 16:59:11 -421.908968 0.316403 BFGS: 9208 16:59:11 -421.908972 0.316379 BFGS: 9209 16:59:11 -421.908975 0.316355 BFGS: 9210 16:59:11 -421.908978 0.316332 BFGS: 9211 16:59:11 -421.908981 0.316310 BFGS: 9212 16:59:11 -421.908984 0.316287 BFGS: 9213 16:59:12 -421.908988 0.316263 BFGS: 9214 16:59:12 -421.908990 0.316242 BFGS: 9215 16:59:12 -421.908993 0.316217 BFGS: 9216 16:59:12 -421.908997 0.316191 BFGS: 9217 16:59:12 -421.909000 0.316166 BFGS: 9218 16:59:12 -421.909003 0.316140 BFGS: 9219 16:59:12 -421.909006 0.316115 BFGS: 9220 16:59:12 -421.909010 0.316092 BFGS: 9221 16:59:12 -421.909013 0.316069 BFGS: 9222 16:59:12 -421.909016 0.316048 BFGS: 9223 16:59:13 -421.909019 0.316026 BFGS: 9224 16:59:13 -421.909022 0.316006 BFGS: 9225 16:59:13 -421.909026 0.315985 BFGS: 9226 16:59:13 -421.909029 0.315965 BFGS: 9227 16:59:13 -421.909032 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9252 16:59:15 -421.909111 0.315384 BFGS: 9253 16:59:15 -421.909114 0.315359 BFGS: 9254 16:59:15 -421.909118 0.315335 BFGS: 9255 16:59:15 -421.909121 0.315311 BFGS: 9256 16:59:15 -421.909124 0.315285 BFGS: 9257 16:59:15 -421.909127 0.315258 BFGS: 9258 16:59:15 -421.909130 0.315232 BFGS: 9259 16:59:15 -421.909134 0.315207 BFGS: 9260 16:59:15 -421.909137 0.315181 BFGS: 9261 16:59:16 -421.909140 0.315158 BFGS: 9262 16:59:16 -421.909143 0.315134 BFGS: 9263 16:59:16 -421.909147 0.315111 BFGS: 9264 16:59:16 -421.909150 0.315086 BFGS: 9265 16:59:16 -421.909153 0.315063 BFGS: 9266 16:59:16 -421.909156 0.315041 BFGS: 9267 16:59:16 -421.909159 0.315018 BFGS: 9268 16:59:16 -421.909163 0.314995 BFGS: 9269 16:59:16 -421.909166 0.314971 BFGS: 9270 16:59:16 -421.909169 0.314946 BFGS: 9271 16:59:16 -421.909172 0.314922 BFGS: 9272 16:59:17 -421.909175 0.314897 BFGS: 9273 16:59:17 -421.909179 0.314872 BFGS: 9274 16:59:17 -421.909182 0.314847 BFGS: 9275 16:59:17 -421.909185 0.314822 BFGS: 9276 16:59:17 -421.909188 0.314797 BFGS: 9277 16:59:17 -421.909191 0.314772 BFGS: 9278 16:59:17 -421.909195 0.314748 BFGS: 9279 16:59:17 -421.909198 0.314725 BFGS: 9280 16:59:17 -421.909201 0.314702 BFGS: 9281 16:59:17 -421.909204 0.314679 BFGS: 9282 16:59:17 -421.909208 0.314656 BFGS: 9283 16:59:17 -421.909211 0.314634 BFGS: 9284 16:59:17 -421.909214 0.314612 BFGS: 9285 16:59:17 -421.909217 0.314591 BFGS: 9286 16:59:18 -421.909220 0.314568 BFGS: 9287 16:59:18 -421.909224 0.314546 BFGS: 9288 16:59:18 -421.909227 0.314524 BFGS: 9289 16:59:18 -421.909230 0.314500 BFGS: 9290 16:59:18 -421.909233 0.314477 BFGS: 9291 16:59:18 -421.909236 0.314454 BFGS: 9292 16:59:18 -421.909240 0.314431 BFGS: 9293 16:59:18 -421.909243 0.314407 BFGS: 9294 16:59:18 -421.909246 0.314382 BFGS: 9295 16:59:18 -421.909249 0.314357 BFGS: 9296 16:59:19 -421.909252 0.314333 BFGS: 9297 16:59:19 -421.909256 0.314310 BFGS: 9298 16:59:19 -421.909259 0.314289 BFGS: 9299 16:59:19 -421.909262 0.314268 BFGS: 9300 16:59:19 -421.909265 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0.304053 BFGS: 9739 16:59:59 -421.910648 0.304020 BFGS: 9740 16:59:59 -421.910651 0.303988 BFGS: 9741 16:59:59 -421.910654 0.303958 BFGS: 9742 16:59:59 -421.910657 0.303930 BFGS: 9743 17:00:00 -421.910660 0.303905 BFGS: 9744 17:00:00 -421.910663 0.303887 BFGS: 9745 17:00:00 -421.910666 0.303877 BFGS: 9746 17:00:00 -421.910669 0.303865 BFGS: 9747 17:00:00 -421.910673 0.303852 BFGS: 9748 17:00:00 -421.910676 0.303840 BFGS: 9749 17:00:00 -421.910679 0.303828 BFGS: 9750 17:00:01 -421.910682 0.303816 BFGS: 9751 17:00:01 -421.910685 0.303801 BFGS: 9752 17:00:01 -421.910688 0.303785 BFGS: 9753 17:00:01 -421.910691 0.303766 BFGS: 9754 17:00:01 -421.910694 0.303742 BFGS: 9755 17:00:01 -421.910697 0.303717 BFGS: 9756 17:00:01 -421.910700 0.303692 BFGS: 9757 17:00:02 -421.910704 0.303665 BFGS: 9758 17:00:02 -421.910707 0.303637 BFGS: 9759 17:00:02 -421.910710 0.303607 BFGS: 9760 17:00:02 -421.910713 0.303578 BFGS: 9761 17:00:02 -421.910716 0.303548 BFGS: 9762 17:00:02 -421.910719 0.303518 BFGS: 9763 17:00:02 -421.910722 0.303489 BFGS: 9764 17:00:03 -421.910725 0.303461 BFGS: 9765 17:00:03 -421.910728 0.303433 BFGS: 9766 17:00:03 -421.910731 0.303406 BFGS: 9767 17:00:03 -421.910734 0.303382 BFGS: 9768 17:00:03 -421.910738 0.303358 BFGS: 9769 17:00:03 -421.910741 0.303334 BFGS: 9770 17:00:03 -421.910744 0.303309 BFGS: 9771 17:00:04 -421.910747 0.303286 BFGS: 9772 17:00:04 -421.910750 0.303265 BFGS: 9773 17:00:04 -421.910753 0.303246 BFGS: 9774 17:00:04 -421.910756 0.303230 BFGS: 9775 17:00:04 -421.910759 0.303216 BFGS: 9776 17:00:04 -421.910762 0.303203 BFGS: 9777 17:00:04 -421.910765 0.303200 BFGS: 9778 17:00:05 -421.910769 0.303200 BFGS: 9779 17:00:05 -421.910772 0.303208 BFGS: 9780 17:00:05 -421.910775 0.303223 BFGS: 9781 17:00:05 -421.910778 0.303241 BFGS: 9782 17:00:05 -421.910781 0.303284 BFGS: 9783 17:00:05 -421.910781 0.303654 BFGS: 9784 17:00:05 -421.910787 0.303255 BFGS: 9785 17:00:06 -421.910789 0.303370 BFGS: 9786 17:00:06 -421.910793 0.303257 BFGS: 9787 17:00:06 -421.910796 0.303176 BFGS: 9788 17:00:06 -421.910799 0.303097 BFGS: 9789 17:00:06 -421.910802 0.303063 BFGS: 9790 17:00:06 -421.910806 0.303027 BFGS: 9791 17:00:06 -421.910809 0.302997 BFGS: 9792 17:00:07 -421.910812 0.302971 BFGS: 9793 17:00:07 -421.910815 0.302948 BFGS: 9794 17:00:07 -421.910818 0.302929 BFGS: 9795 17:00:07 -421.910821 0.302912 BFGS: 9796 17:00:07 -421.910824 0.302899 BFGS: 9797 17:00:07 -421.910827 0.302889 BFGS: 9798 17:00:07 -421.910830 0.302877 BFGS: 9799 17:00:08 -421.910833 0.302864 BFGS: 9800 17:00:08 -421.910836 0.302850 BFGS: 9801 17:00:08 -421.910839 0.302834 BFGS: 9802 17:00:08 -421.910843 0.302816 BFGS: 9803 17:00:08 -421.910846 0.302797 BFGS: 9804 17:00:08 -421.910849 0.302778 BFGS: 9805 17:00:08 -421.910852 0.302758 BFGS: 9806 17:00:08 -421.910855 0.302738 BFGS: 9807 17:00:09 -421.910858 0.302718 BFGS: 9808 17:00:09 -421.910861 0.302694 BFGS: 9809 17:00:09 -421.910864 0.302670 BFGS: 9810 17:00:09 -421.910867 0.302645 BFGS: 9811 17:00:09 -421.910870 0.302620 BFGS: 9812 17:00:09 -421.910873 0.302596 BFGS: 9813 17:00:10 -421.910876 0.302578 BFGS: 9814 17:00:10 -421.910880 0.302557 BFGS: 9815 17:00:10 -421.910883 0.302534 BFGS: 9816 17:00:10 -421.910886 0.302512 BFGS: 9817 17:00:10 -421.910889 0.302488 BFGS: 9818 17:00:10 -421.910892 0.302464 BFGS: 9819 17:00:10 -421.910895 0.302441 BFGS: 9820 17:00:11 -421.910898 0.302419 BFGS: 9821 17:00:11 -421.910901 0.302398 BFGS: 9822 17:00:11 -421.910904 0.302377 BFGS: 9823 17:00:11 -421.910907 0.302356 BFGS: 9824 17:00:11 -421.910910 0.302335 BFGS: 9825 17:00:11 -421.910913 0.302313 BFGS: 9826 17:00:11 -421.910917 0.302288 BFGS: 9827 17:00:12 -421.910920 0.302264 BFGS: 9828 17:00:12 -421.910923 0.302239 BFGS: 9829 17:00:12 -421.910926 0.302214 BFGS: 9830 17:00:12 -421.910929 0.302186 BFGS: 9831 17:00:12 -421.910932 0.302157 BFGS: 9832 17:00:12 -421.910935 0.302126 BFGS: 9833 17:00:13 -421.910938 0.302096 BFGS: 9834 17:00:13 -421.910941 0.302066 BFGS: 9835 17:00:13 -421.910944 0.302038 BFGS: 9836 17:00:13 -421.910947 0.302010 BFGS: 9837 17:00:13 -421.910950 0.301982 BFGS: 9838 17:00:13 -421.910953 0.301954 BFGS: 9839 17:00:13 -421.910957 0.301925 BFGS: 9840 17:00:14 -421.910960 0.301898 BFGS: 9841 17:00:14 -421.910963 0.301869 BFGS: 9842 17:00:14 -421.910966 0.301840 BFGS: 9843 17:00:14 -421.910969 0.301813 BFGS: 9844 17:00:14 -421.910972 0.301785 BFGS: 9845 17:00:14 -421.910975 0.301757 BFGS: 9846 17:00:14 -421.910978 0.301730 BFGS: 9847 17:00:15 -421.910981 0.301703 BFGS: 9848 17:00:15 -421.910984 0.301676 BFGS: 9849 17:00:15 -421.910987 0.301651 BFGS: 9850 17:00:15 -421.910990 0.301626 BFGS: 9851 17:00:15 -421.910993 0.301600 BFGS: 9852 17:00:15 -421.910997 0.301570 BFGS: 9853 17:00:16 -421.911000 0.301541 BFGS: 9854 17:00:16 -421.911003 0.301513 BFGS: 9855 17:00:16 -421.911006 0.301486 BFGS: 9856 17:00:16 -421.911009 0.301459 BFGS: 9857 17:00:16 -421.911012 0.301431 BFGS: 9858 17:00:16 -421.911015 0.301406 BFGS: 9859 17:00:16 -421.911018 0.301381 BFGS: 9860 17:00:17 -421.911021 0.301356 BFGS: 9861 17:00:17 -421.911024 0.301330 BFGS: 9862 17:00:17 -421.911027 0.301304 BFGS: 9863 17:00:17 -421.911030 0.301278 BFGS: 9864 17:00:17 -421.911033 0.301252 BFGS: 9865 17:00:17 -421.911036 0.301225 BFGS: 9866 17:00:18 -421.911039 0.301198 BFGS: 9867 17:00:18 -421.911043 0.301171 BFGS: 9868 17:00:18 -421.911046 0.301145 BFGS: 9869 17:00:18 -421.911049 0.301120 BFGS: 9870 17:00:18 -421.911052 0.301095 BFGS: 9871 17:00:18 -421.911055 0.301072 BFGS: 9872 17:00:18 -421.911058 0.301048 BFGS: 9873 17:00:19 -421.911061 0.301024 BFGS: 9874 17:00:19 -421.911064 0.301000 BFGS: 9875 17:00:19 -421.911067 0.300974 BFGS: 9876 17:00:19 -421.911070 0.300950 BFGS: 9877 17:00:19 -421.911073 0.300927 BFGS: 9878 17:00:19 -421.911076 0.300899 BFGS: 9879 17:00:19 -421.911079 0.300870 BFGS: 9880 17:00:19 -421.911082 0.300843 BFGS: 9881 17:00:20 -421.911085 0.300818 BFGS: 9882 17:00:20 -421.911089 0.300796 BFGS: 9883 17:00:20 -421.911092 0.300773 BFGS: 9884 17:00:20 -421.911095 0.300755 BFGS: 9885 17:00:20 -421.911098 0.300737 BFGS: 9886 17:00:20 -421.911101 0.300719 BFGS: 9887 17:00:20 -421.911104 0.300701 BFGS: 9888 17:00:20 -421.911107 0.300682 BFGS: 9889 17:00:20 -421.911110 0.300662 BFGS: 9890 17:00:20 -421.911113 0.300642 BFGS: 9891 17:00:21 -421.911116 0.300624 BFGS: 9892 17:00:21 -421.911119 0.300605 BFGS: 9893 17:00:21 -421.911122 0.300592 BFGS: 9894 17:00:21 -421.911125 0.300579 BFGS: 9895 17:00:21 -421.911128 0.300565 BFGS: 9896 17:00:21 -421.911131 0.300549 BFGS: 9897 17:00:21 -421.911135 0.300534 BFGS: 9898 17:00:21 -421.911138 0.300516 BFGS: 9899 17:00:21 -421.911141 0.300498 BFGS: 9900 17:00:22 -421.911144 0.300477 BFGS: 9901 17:00:22 -421.911147 0.300456 BFGS: 9902 17:00:22 -421.911150 0.300432 BFGS: 9903 17:00:22 -421.911153 0.300408 BFGS: 9904 17:00:22 -421.911156 0.300383 BFGS: 9905 17:00:22 -421.911159 0.300356 BFGS: 9906 17:00:22 -421.911162 0.300329 BFGS: 9907 17:00:22 -421.911165 0.300301 BFGS: 9908 17:00:22 -421.911168 0.300273 BFGS: 9909 17:00:23 -421.911171 0.300246 BFGS: 9910 17:00:23 -421.911174 0.300218 BFGS: 9911 17:00:23 -421.911177 0.300191 BFGS: 9912 17:00:23 -421.911180 0.300164 BFGS: 9913 17:00:23 -421.911183 0.300138 BFGS: 9914 17:00:23 -421.911187 0.300112 BFGS: 9915 17:00:23 -421.911190 0.300089 BFGS: 9916 17:00:23 -421.911193 0.300068 BFGS: 9917 17:00:23 -421.911196 0.300044 BFGS: 9918 17:00:23 -421.911199 0.300023 BFGS: 9919 17:00:24 -421.911202 0.300002 BFGS: 9920 17:00:24 -421.911205 0.299987 BFGS: 9921 17:00:24 -421.911208 0.299971 BFGS: 9922 17:00:24 -421.911211 0.299953 BFGS: 9923 17:00:24 -421.911214 0.299936 BFGS: 9924 17:00:24 -421.911217 0.299918 BFGS: 9925 17:00:24 -421.911220 0.299900 BFGS: 9926 17:00:24 -421.911223 0.299882 BFGS: 9927 17:00:24 -421.911226 0.299864 BFGS: 9928 17:00:25 -421.911229 0.299844 BFGS: 9929 17:00:25 -421.911232 0.299824 BFGS: 9930 17:00:25 -421.911235 0.299802 BFGS: 9931 17:00:25 -421.911238 0.299781 BFGS: 9932 17:00:25 -421.911242 0.299759 BFGS: 9933 17:00:25 -421.911245 0.299737 BFGS: 9934 17:00:25 -421.911248 0.299714 BFGS: 9935 17:00:25 -421.911251 0.299693 BFGS: 9936 17:00:25 -421.911254 0.299671 BFGS: 9937 17:00:25 -421.911257 0.299649 BFGS: 9938 17:00:26 -421.911260 0.299625 BFGS: 9939 17:00:26 -421.911263 0.299602 BFGS: 9940 17:00:26 -421.911266 0.299578 BFGS: 9941 17:00:26 -421.911269 0.299554 BFGS: 9942 17:00:26 -421.911272 0.299530 BFGS: 9943 17:00:26 -421.911275 0.299504 BFGS: 9944 17:00:26 -421.911278 0.299479 BFGS: 9945 17:00:26 -421.911281 0.299454 BFGS: 9946 17:00:26 -421.911284 0.299429 BFGS: 9947 17:00:27 -421.911287 0.299403 BFGS: 9948 17:00:27 -421.911290 0.299378 BFGS: 9949 17:00:27 -421.911293 0.299356 BFGS: 9950 17:00:27 -421.911296 0.299334 BFGS: 9951 17:00:27 -421.911299 0.299314 BFGS: 9952 17:00:27 -421.911303 0.299293 BFGS: 9953 17:00:27 -421.911306 0.299272 BFGS: 9954 17:00:27 -421.911309 0.299253 BFGS: 9955 17:00:27 -421.911312 0.299234 BFGS: 9956 17:00:27 -421.911315 0.299214 BFGS: 9957 17:00:28 -421.911318 0.299194 BFGS: 9958 17:00:28 -421.911321 0.299174 BFGS: 9959 17:00:28 -421.911324 0.299152 BFGS: 9960 17:00:28 -421.911327 0.299128 BFGS: 9961 17:00:28 -421.911330 0.299103 BFGS: 9962 17:00:28 -421.911333 0.299078 BFGS: 9963 17:00:28 -421.911336 0.299053 BFGS: 9964 17:00:28 -421.911339 0.299025 BFGS: 9965 17:00:28 -421.911342 0.298998 BFGS: 9966 17:00:28 -421.911345 0.298971 BFGS: 9967 17:00:28 -421.911348 0.298945 BFGS: 9968 17:00:29 -421.911351 0.298920 BFGS: 9969 17:00:29 -421.911354 0.298894 BFGS: 9970 17:00:29 -421.911357 0.298868 BFGS: 9971 17:00:29 -421.911360 0.298842 BFGS: 9972 17:00:29 -421.911363 0.298814 BFGS: 9973 17:00:29 -421.911366 0.298787 BFGS: 9974 17:00:29 -421.911370 0.298760 BFGS: 9975 17:00:29 -421.911373 0.298733 BFGS: 9976 17:00:29 -421.911376 0.298706 BFGS: 9977 17:00:29 -421.911379 0.298680 BFGS: 9978 17:00:29 -421.911382 0.298655 BFGS: 9979 17:00:30 -421.911385 0.298629 BFGS: 9980 17:00:30 -421.911388 0.298610 BFGS: 9981 17:00:30 -421.911391 0.298590 BFGS: 9982 17:00:30 -421.911394 0.298570 BFGS: 9983 17:00:30 -421.911397 0.298551 BFGS: 9984 17:00:30 -421.911400 0.298532 BFGS: 9985 17:00:30 -421.911403 0.298512 BFGS: 9986 17:00:30 -421.911406 0.298500 BFGS: 9987 17:00:30 -421.911409 0.298485 BFGS: 9988 17:00:30 -421.911412 0.298468 BFGS: 9989 17:00:30 -421.911415 0.298450 BFGS: 9990 17:00:31 -421.911418 0.298431 BFGS: 9991 17:00:31 -421.911421 0.298411 BFGS: 9992 17:00:31 -421.911424 0.298388 BFGS: 9993 17:00:31 -421.911427 0.298363 BFGS: 9994 17:00:31 -421.911430 0.298338 BFGS: 9995 17:00:31 -421.911433 0.298309 BFGS: 9996 17:00:31 -421.911436 0.298280 BFGS: 9997 17:00:31 -421.911439 0.298251 BFGS: 9998 17:00:31 -421.911443 0.298219 BFGS: 9999 17:00:31 -421.911446 0.298187 BFGS: 10000 17:00:31 -421.911449 0.298155 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6457329777124433 eV/Angstrom Maximum stress component: 0.011903863179549938 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.92438785e-28 0.00000000e+00 5.50644247e-01] [0.00000000e+00 3.56956879e-23 7.16974191e-01] [0.00000000e+00 2.22742097e-24 8.83676578e-01] [7.09073542e-24 0.00000000e+00 5.05140495e-02] [2.03063799e-24 0.00000000e+00 2.17161517e-01] [1.55892039e-26 0.00000000e+00 3.83931409e-01] [6.66666667e-01 3.33333333e-01 2.39769515e-01] [6.66666667e-01 3.33333333e-01 7.27743425e-02] [6.66666667e-01 3.33333333e-01 9.05966212e-01] [6.66666667e-01 3.33333333e-01 7.39494612e-01] [6.66666667e-01 3.33333333e-01 5.73109585e-01] [6.66666667e-01 3.33333333e-01 4.06445120e-01] [3.33333333e-01 6.66666667e-01 6.94747756e-01] [3.33333333e-01 6.66666667e-01 3.62094809e-01] [3.33333333e-01 6.66666667e-01 1.95304965e-01] [3.33333333e-01 6.66666667e-01 2.81783876e-02] [3.33333333e-01 6.66666667e-01 8.61314573e-01] [3.33333333e-01 6.66666667e-01 5.28791992e-01] [0.00000000e+00 0.00000000e+00 3.00465946e-01] [7.74629092e-28 0.00000000e+00 1.33731222e-01] [0.00000000e+00 0.00000000e+00 9.67143873e-01] [0.00000000e+00 0.00000000e+00 8.00297664e-01] [0.00000000e+00 0.00000000e+00 6.33762866e-01] [0.00000000e+00 0.00000000e+00 4.67366314e-01] [6.66666667e-01 3.33333333e-01 1.58521091e-01] [6.66666667e-01 3.33333333e-01 9.91647568e-01] [6.66666667e-01 3.33333333e-01 8.24913980e-01] [6.66666667e-01 3.33333333e-01 6.58502904e-01] [6.66666667e-01 3.33333333e-01 4.92063195e-01] [6.66666667e-01 3.33333333e-01 3.25454700e-01] [3.33333333e-01 6.66666667e-01 4.43190230e-01] [3.33333333e-01 6.66666667e-01 6.09740915e-01] [3.33333333e-01 6.66666667e-01 7.75637562e-01] [3.33333333e-01 6.66666667e-01 9.42532353e-01] [3.33333333e-01 6.66666667e-01 1.09371814e-01] [3.33333333e-01 6.66666667e-01 2.76253698e-01]] cellpar = Cell([[3.4147962099686655, -3.936661584236428e-17, -3.050831427720527e-16], [-1.7073981049843328, 2.957300266579685, -1.7378876775152697e-14], [-4.35703640815702e-15, -2.993417833467153e-13, 25.786438812282718]]) forces = [[-3.14550138e-17 -2.16105606e-15 1.86161582e-01] [-4.00957249e-17 -2.75469945e-15 2.37300280e-01] [-6.52219197e-18 -4.48094620e-16 3.86005735e-02] [ 3.19938872e-17 2.19807832e-15 -1.89350820e-01] [-4.66109473e-17 -3.20231524e-15 2.75859605e-01] [-5.65530342e-17 -3.88536714e-15 3.34700291e-01] [ 6.81480174e-17 4.68197810e-15 -4.03323387e-01] [ 3.54892447e-18 2.43822011e-16 -2.10037546e-02] [-4.89707072e-18 -3.36443799e-16 2.89825474e-02] [ 5.22425101e-17 3.58922090e-15 -3.09189129e-01] [ 1.40011148e-17 9.61919590e-16 -8.28634091e-02] [-1.87583781e-17 -1.28875819e-15 1.11018528e-01] [-3.22698316e-17 -2.21703654e-15 1.90983953e-01] [ 6.28318724e-17 4.31674262e-15 -3.71860614e-01] [ 1.09107043e-16 7.49598898e-15 -6.45732978e-01] [-3.76814331e-17 -2.58883019e-15 2.23011671e-01] [-4.81249944e-17 -3.30633493e-15 2.84820256e-01] [ 7.96689710e-17 5.47350300e-15 -4.71508349e-01] [-3.97958733e-17 -2.73409873e-15 2.35525655e-01] [-4.19430919e-17 -2.88161924e-15 2.48233632e-01] [ 1.68613634e-17 1.15842745e-15 -9.97913432e-02] [-7.61180369e-18 -5.22954292e-16 4.50492701e-02] [-2.70925892e-17 -1.86134409e-15 1.60343254e-01] [ 1.50578662e-17 1.03452166e-15 -8.91176272e-02] [-3.02498397e-17 -2.07825689e-15 1.79028947e-01] [ 9.72723632e-19 6.68291011e-17 -5.75691275e-03] [ 8.20740633e-18 5.63874023e-16 -4.85742512e-02] [ 2.56657511e-17 1.76331593e-15 -1.51898735e-01] [ 4.80370055e-18 3.30028982e-16 -2.84299507e-02] [ 4.29012474e-17 2.94744746e-15 -2.53904326e-01] [ 2.06728784e-17 1.42029024e-15 -1.22349199e-01] [ 4.10128703e-17 2.81771016e-15 -2.42728261e-01] [-9.05904814e-17 -6.22384431e-15 5.36145602e-01] [ 2.50460276e-17 1.72073902e-15 -1.48230998e-01] [-1.97887610e-18 -1.35954866e-16 1.17116688e-02] [-6.05130000e-17 -4.15742896e-15 3.58136730e-01]] stress = [-1.19038632e-02 -1.19038632e-02 1.55903578e-03 -1.27717685e-16 -3.99558973e-18 1.38763844e-18] energy per atom = -11.719762461200569 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833261] [0. 0. 0.37503229] [0. 0. 0.54169913] [0. 0. 0.70833348] [0. 0. 0.93053094] [0. 0. 0.04166661] [0.33333333 0.66666667 0.87499986] [0.33333333 0.66666667 0.76386304] [0.33333333 0.66666667 0.59722156] [0.33333333 0.66666667 0.48608508] [0.33333333 0.66666667 0.26388973] [0.33333333 0.66666667 0.09722658] [0.66666667 0.33333333 0.31941608] [0.66666667 0.33333333 0.98613994] [0.66666667 0.33333333 0.81947799] [0.66666667 0.33333333 0.65277927] [0.66666667 0.33333333 0.43056857] [0.66666667 0.33333333 0.15277906] [0. 0. 0. ] [0. 0. 0.88889053] [0. 0. 0.66666473] [0. 0. 0.50000037] [0. 0. 0.33333087] [0. 0. 0.16666617] [0.33333333 0.66666667 0.83333226] [0.33333333 0.66666667 0.72221308] [0.33333333 0.66666667 0.5555572 ] [0.33333333 0.66666667 0.44444319] [0.33333333 0.66666667 0.22221933] [0.33333333 0.66666667 0.0555598 ] [0.66666667 0.33333333 0.1111158 ] [0.66666667 0.33333333 0.27777448] [0.66666667 0.33333333 0.38889592] [0.66666667 0.33333333 0.61111202] [0.66666667 0.33333333 0.77778344] [0.66666667 0.33333333 0.94444724]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8578]] ========================================= Step Time Energy fmax BFGS: 0 17:00:35 -104.578532 3.232958 BFGS: 1 17:00:35 -105.020513 3.218335 BFGS: 2 17:00:36 -105.496849 3.201751 BFGS: 3 17:00:36 -105.970769 3.184302 BFGS: 4 17:00:36 -106.442096 3.165923 BFGS: 5 17:00:36 -106.910651 3.146554 BFGS: 6 17:00:36 -107.376254 3.126139 BFGS: 7 17:00:36 -107.838724 3.104626 BFGS: 8 17:00:36 -108.297877 3.081969 BFGS: 9 17:00:36 -108.753524 3.058122 BFGS: 10 17:00:36 -109.205476 3.033041 BFGS: 11 17:00:36 -109.653733 3.006685 BFGS: 12 17:00:36 -110.102422 2.999378 BFGS: 13 17:00:36 -110.545937 2.970488 BFGS: 14 17:00:36 -110.985057 2.942823 BFGS: 15 17:00:36 -111.419435 2.911384 BFGS: 16 17:00:36 -111.848882 2.878382 BFGS: 17 17:00:36 -112.273184 2.843807 BFGS: 18 17:00:36 -112.692114 2.807638 BFGS: 19 17:00:36 -113.105441 2.769844 BFGS: 20 17:00:36 -113.512920 2.730391 BFGS: 21 17:00:36 -113.914304 2.689237 BFGS: 22 17:00:36 -114.309334 2.646341 BFGS: 23 17:00:36 -114.697746 2.601657 BFGS: 24 17:00:37 -115.079269 2.555139 BFGS: 25 17:00:37 -115.453623 2.506738 BFGS: 26 17:00:37 -115.820522 2.456404 BFGS: 27 17:00:37 -116.179672 2.404087 BFGS: 28 17:00:37 -116.530793 2.350101 BFGS: 29 17:00:37 -116.873561 2.293663 BFGS: 30 17:00:37 -117.207651 2.235083 BFGS: 31 17:00:37 -117.532737 2.174304 BFGS: 32 17:00:37 -117.848485 2.111269 BFGS: 33 17:00:37 -118.154553 2.045920 BFGS: 34 17:00:37 -118.450588 1.978199 BFGS: 35 17:00:37 -118.736231 1.908045 BFGS: 36 17:00:37 -119.011114 1.835396 BFGS: 37 17:00:37 -119.274875 1.761595 BFGS: 38 17:00:38 -119.527319 1.683952 BFGS: 39 17:00:38 -119.767831 1.603516 BFGS: 40 17:00:38 -119.996013 1.520303 BFGS: 41 17:00:38 -120.211456 1.434270 BFGS: 42 17:00:38 -120.413735 1.345362 BFGS: 43 17:00:38 -120.602420 1.253514 BFGS: 44 17:00:38 -120.777069 1.158665 BFGS: 45 17:00:38 -120.937233 1.060754 BFGS: 46 17:00:38 -121.082455 0.959720 BFGS: 47 17:00:38 -121.212272 0.855510 BFGS: 48 17:00:38 -121.326242 0.748455 BFGS: 49 17:00:38 -121.423950 0.637918 BFGS: 50 17:00:38 -121.504843 0.523935 BFGS: 51 17:00:39 -121.568453 0.406683 BFGS: 52 17:00:39 -121.614332 0.286237 BFGS: 53 17:00:39 -121.642077 0.162829 BFGS: 54 17:00:39 -121.651424 0.037297 BFGS: 55 17:00:39 -121.651463 0.036784 BFGS: 56 17:00:39 -121.653601 0.065921 BFGS: 57 17:00:39 -121.655943 0.102434 BFGS: 58 17:00:39 -121.658487 0.138088 BFGS: 59 17:00:39 -121.661714 0.172658 BFGS: 60 17:00:39 -121.666255 0.205149 BFGS: 61 17:00:39 -121.672471 0.236172 BFGS: 62 17:00:39 -121.680833 0.265484 BFGS: 63 17:00:39 -121.691790 0.293221 BFGS: 64 17:00:39 -121.705693 0.319728 BFGS: 65 17:00:39 -121.722832 0.345199 BFGS: 66 17:00:39 -121.743490 0.369754 BFGS: 67 17:00:40 -121.767930 0.393300 BFGS: 68 17:00:40 -121.796408 0.415847 BFGS: 69 17:00:40 -121.829173 0.437406 BFGS: 70 17:00:40 -121.866470 0.482807 BFGS: 71 17:00:40 -121.908557 0.534158 BFGS: 72 17:00:40 -121.955720 0.587860 BFGS: 73 17:00:40 -122.008264 0.643736 BFGS: 74 17:00:40 -122.066511 0.701338 BFGS: 75 17:00:40 -122.130912 0.761491 BFGS: 76 17:00:40 -122.201961 0.823520 BFGS: 77 17:00:40 -122.280294 0.888523 BFGS: 78 17:00:40 -122.366676 0.955693 BFGS: 79 17:00:40 -122.462167 1.025907 BFGS: 80 17:00:40 -122.568127 1.099975 BFGS: 81 17:00:41 -122.686367 1.178336 BFGS: 82 17:00:41 -122.819272 1.260388 BFGS: 83 17:00:41 -122.970348 1.347483 BFGS: 84 17:00:41 -123.144418 1.438710 BFGS: 85 17:00:41 -123.348807 1.536553 BFGS: 86 17:00:41 -123.594243 1.641770 BFGS: 87 17:00:41 -123.897076 1.815342 BFGS: 88 17:00:41 -124.282451 2.263314 BFGS: 89 17:00:41 -124.789461 2.818802 BFGS: 90 17:00:41 -125.473798 3.512585 BFGS: 91 17:00:41 -126.242166 4.197370 BFGS: 92 17:00:41 -127.081314 4.829801 BFGS: 93 17:00:41 -127.987129 5.387923 BFGS: 94 17:00:41 -128.954998 5.861318 BFGS: 95 17:00:41 -129.979678 6.249528 BFGS: 96 17:00:41 -131.055361 6.559402 BFGS: 97 17:00:41 -132.175319 6.799132 BFGS: 98 17:00:41 -133.332310 6.975616 BFGS: 99 17:00:41 -134.502951 7.092513 BFGS: 100 17:00:41 -135.655402 7.152943 BFGS: 101 17:00:41 -136.779491 7.235548 BFGS: 102 17:00:41 -137.855666 7.307744 BFGS: 103 17:00:41 -138.952391 7.287041 BFGS: 104 17:00:41 -140.088166 7.161438 BFGS: 105 17:00:41 -141.215710 6.928042 BFGS: 106 17:00:41 -142.290131 6.607231 BFGS: 107 17:00:42 -143.319559 6.211781 BFGS: 108 17:00:42 -144.309282 5.748704 BFGS: 109 17:00:42 -145.261799 5.224859 BFGS: 110 17:00:42 -146.143919 4.675379 BFGS: 111 17:00:42 -146.847002 4.202304 BFGS: 112 17:00:42 -147.427852 3.799536 BFGS: 113 17:00:42 -147.923799 3.454609 BFGS: 114 17:00:42 -148.361130 3.159486 BFGS: 115 17:00:42 -148.755655 2.897867 BFGS: 116 17:00:42 -149.118487 2.665270 BFGS: 117 17:00:42 -149.457291 2.455302 BFGS: 118 17:00:42 -149.777400 2.369486 BFGS: 119 17:00:42 -150.082554 2.366258 BFGS: 120 17:00:42 -150.375505 2.361316 BFGS: 121 17:00:42 -150.658399 2.355443 BFGS: 122 17:00:42 -150.932506 2.348573 BFGS: 123 17:00:42 -151.199047 2.339869 BFGS: 124 17:00:42 -151.459140 2.329776 BFGS: 125 17:00:42 -151.713364 2.318573 BFGS: 126 17:00:42 -151.962138 2.305080 BFGS: 127 17:00:42 -152.206012 2.290474 BFGS: 128 17:00:43 -152.445604 2.274746 BFGS: 129 17:00:43 -152.681681 2.261025 BFGS: 130 17:00:43 -152.915487 2.247126 BFGS: 131 17:00:43 -153.147751 2.232538 BFGS: 132 17:00:43 -153.380348 2.216766 BFGS: 133 17:00:43 -153.614892 2.202609 BFGS: 134 17:00:43 -153.852681 2.188805 BFGS: 135 17:00:43 -154.092637 2.174896 BFGS: 136 17:00:43 -154.339381 2.166590 BFGS: 137 17:00:43 -154.598762 2.266551 BFGS: 138 17:00:44 -154.877260 2.600631 BFGS: 139 17:00:44 -155.180623 2.964436 BFGS: 140 17:00:44 -155.511800 3.347558 BFGS: 141 17:00:44 -155.868869 3.733396 BFGS: 142 17:00:44 -156.245006 4.104960 BFGS: 143 17:00:44 -156.630974 4.447547 BFGS: 144 17:00:44 -157.018375 4.753207 BFGS: 145 17:00:44 -157.401075 5.021517 BFGS: 146 17:00:44 -157.775526 5.251382 BFGS: 147 17:00:44 -158.140671 5.448865 BFGS: 148 17:00:44 -158.496298 5.618121 BFGS: 149 17:00:44 -158.843110 5.765685 BFGS: 150 17:00:45 -159.181342 5.887926 BFGS: 151 17:00:45 -159.510774 5.988400 BFGS: 152 17:00:45 -159.831260 6.069249 BFGS: 153 17:00:45 -160.143716 6.126991 BFGS: 154 17:00:45 -160.449882 6.163865 BFGS: 155 17:00:45 -160.756424 6.184074 BFGS: 156 17:00:45 -161.076160 6.198015 BFGS: 157 17:00:45 -161.421593 6.216702 BFGS: 158 17:00:45 -161.794864 6.235694 BFGS: 159 17:00:45 -162.202077 6.256797 BFGS: 160 17:00:45 -162.649753 6.279048 BFGS: 161 17:00:45 -163.145864 6.303479 BFGS: 162 17:00:45 -163.701176 6.325763 BFGS: 163 17:00:46 -164.323889 6.348586 BFGS: 164 17:00:46 -165.032781 6.367621 BFGS: 165 17:00:46 -165.837577 6.384387 BFGS: 166 17:00:46 -166.649448 6.395996 BFGS: 167 17:00:46 -167.449187 6.501110 BFGS: 168 17:00:46 -168.237738 6.659602 BFGS: 169 17:00:46 -169.019501 6.753327 BFGS: 170 17:00:46 -169.804248 6.787062 BFGS: 171 17:00:46 -170.620527 6.763695 BFGS: 172 17:00:46 -171.347231 6.670795 BFGS: 173 17:00:46 -171.990994 6.504919 BFGS: 174 17:00:46 -172.624964 6.433991 BFGS: 175 17:00:46 -173.273035 6.430191 BFGS: 176 17:00:46 -173.942095 6.431778 BFGS: 177 17:00:47 -174.649661 6.437160 BFGS: 178 17:00:47 -175.418386 6.442523 BFGS: 179 17:00:47 -176.291203 6.441810 BFGS: 180 17:00:47 -177.115260 6.427501 BFGS: 181 17:00:47 -177.867818 6.398356 BFGS: 182 17:00:47 -178.579881 6.354916 BFGS: 183 17:00:47 -179.269178 6.298024 BFGS: 184 17:00:47 -179.946080 6.228361 BFGS: 185 17:00:47 -180.615957 6.146431 BFGS: 186 17:00:47 -181.281439 6.052743 BFGS: 187 17:00:47 -181.943669 5.947738 BFGS: 188 17:00:47 -182.603042 5.831967 BFGS: 189 17:00:47 -183.259106 5.706006 BFGS: 190 17:00:48 -183.911826 5.570409 BFGS: 191 17:00:48 -184.560792 5.425972 BFGS: 192 17:00:48 -185.205861 5.287106 BFGS: 193 17:00:48 -185.846227 5.127634 BFGS: 194 17:00:48 -186.483561 4.961558 BFGS: 195 17:00:48 -187.117747 4.790932 BFGS: 196 17:00:48 -187.748689 4.763060 BFGS: 197 17:00:48 -188.377184 4.814380 BFGS: 198 17:00:48 -189.003435 4.865746 BFGS: 199 17:00:48 -189.627791 4.921949 BFGS: 200 17:00:48 -190.250535 4.974049 BFGS: 201 17:00:48 -190.871421 5.026566 BFGS: 202 17:00:49 -191.490769 5.079660 BFGS: 203 17:00:49 -192.108673 5.132885 BFGS: 204 17:00:49 -192.725198 5.186600 BFGS: 205 17:00:49 -193.340578 5.241878 BFGS: 206 17:00:49 -193.954896 5.296118 BFGS: 207 17:00:49 -194.568676 5.352664 BFGS: 208 17:00:49 -195.179932 5.410715 BFGS: 209 17:00:49 -195.787887 5.475233 BFGS: 210 17:00:49 -196.396537 5.543040 BFGS: 211 17:00:49 -197.014191 5.611065 BFGS: 212 17:00:49 -197.649550 5.676058 BFGS: 213 17:00:49 -198.308121 5.736503 BFGS: 214 17:00:49 -198.992253 5.791475 BFGS: 215 17:00:50 -199.702703 5.842480 BFGS: 216 17:00:50 -200.440562 5.893621 BFGS: 217 17:00:50 -201.204156 5.937265 BFGS: 218 17:00:50 -201.994848 5.980041 BFGS: 219 17:00:50 -202.809327 6.018172 BFGS: 220 17:00:50 -203.645447 6.077927 BFGS: 221 17:00:50 -204.500490 6.206140 BFGS: 222 17:00:50 -205.368078 6.322223 BFGS: 223 17:00:50 -206.254943 6.427103 BFGS: 224 17:00:50 -207.149174 6.520101 BFGS: 225 17:00:50 -208.055946 6.601725 BFGS: 226 17:00:50 -208.968921 6.677101 BFGS: 227 17:00:51 -209.905700 6.741914 BFGS: 228 17:00:51 -210.796068 6.806835 BFGS: 229 17:00:51 -211.546142 6.852933 BFGS: 230 17:00:51 -212.361190 6.944592 BFGS: 231 17:00:51 -213.124905 7.020282 BFGS: 232 17:00:51 -213.837539 7.097656 BFGS: 233 17:00:51 -214.508803 7.174723 BFGS: 234 17:00:51 -215.151648 7.244871 BFGS: 235 17:00:51 -215.774370 7.309516 BFGS: 236 17:00:51 -216.383772 7.378637 BFGS: 237 17:00:51 -216.983331 7.433692 BFGS: 238 17:00:51 -217.577619 7.489611 BFGS: 239 17:00:51 -218.168752 7.541637 BFGS: 240 17:00:52 -218.758817 7.593196 BFGS: 241 17:00:52 -219.349054 7.642838 BFGS: 242 17:00:52 -219.940049 7.690838 BFGS: 243 17:00:52 -220.532096 7.737227 BFGS: 244 17:00:52 -221.125062 7.782285 BFGS: 245 17:00:52 -221.717667 7.826375 BFGS: 246 17:00:52 -222.311743 7.868024 BFGS: 247 17:00:52 -222.907212 7.907922 BFGS: 248 17:00:52 -223.504082 7.946157 BFGS: 249 17:00:52 -224.102795 7.982046 BFGS: 250 17:00:52 -224.704119 8.015675 BFGS: 251 17:00:52 -225.308729 8.046543 BFGS: 252 17:00:53 -225.917081 8.074055 BFGS: 253 17:00:53 -226.530134 8.097525 BFGS: 254 17:00:53 -227.148830 8.115753 BFGS: 255 17:00:53 -227.774105 8.127643 BFGS: 256 17:00:53 -228.406491 8.130778 BFGS: 257 17:00:53 -229.048480 8.139623 BFGS: 258 17:00:53 -229.702617 8.148345 BFGS: 259 17:00:53 -230.373930 8.144980 BFGS: 260 17:00:53 -231.072887 8.123385 BFGS: 261 17:00:53 -231.813695 8.076870 BFGS: 262 17:00:53 -232.589766 8.019751 BFGS: 263 17:00:54 -233.398104 7.956367 BFGS: 264 17:00:54 -234.230314 7.892051 BFGS: 265 17:00:54 -235.085018 7.829822 BFGS: 266 17:00:54 -235.955988 7.769711 BFGS: 267 17:00:54 -236.842127 7.711777 BFGS: 268 17:00:54 -237.740599 7.656306 BFGS: 269 17:00:54 -238.648433 7.602295 BFGS: 270 17:00:54 -239.563844 7.548882 BFGS: 271 17:00:54 -240.485382 7.494995 BFGS: 272 17:00:54 -241.410671 7.439467 BFGS: 273 17:00:54 -242.339531 7.381070 BFGS: 274 17:00:54 -243.271411 7.319155 BFGS: 275 17:00:55 -244.207145 7.253245 BFGS: 276 17:00:55 -245.146456 7.181228 BFGS: 277 17:00:55 -246.092069 7.343184 BFGS: 278 17:00:55 -247.047393 7.610772 BFGS: 279 17:00:55 -248.013967 7.868437 BFGS: 280 17:00:55 -248.994585 8.114595 BFGS: 281 17:00:55 -249.991662 8.347239 BFGS: 282 17:00:55 -251.008118 8.564080 BFGS: 283 17:00:55 -252.045669 8.762672 BFGS: 284 17:00:55 -253.101901 8.937419 BFGS: 285 17:00:55 -254.177653 9.085081 BFGS: 286 17:00:55 -255.271445 9.201250 BFGS: 287 17:00:56 -256.379756 9.282506 BFGS: 288 17:00:56 -257.500777 9.328350 BFGS: 289 17:00:56 -258.630952 9.331018 BFGS: 290 17:00:56 -259.766503 9.289324 BFGS: 291 17:00:56 -260.900554 9.205428 BFGS: 292 17:00:56 -262.030777 9.071807 BFGS: 293 17:00:56 -263.157383 9.647457 BFGS: 294 17:00:56 -264.255655 9.731719 BFGS: 295 17:00:56 -265.400441 10.482827 BFGS: 296 17:00:56 -266.543076 10.732362 BFGS: 297 17:00:56 -267.614342 11.296435 BFGS: 298 17:00:57 -268.675436 11.530284 BFGS: 299 17:00:57 -269.769720 11.866732 BFGS: 300 17:00:57 -270.914241 12.005896 BFGS: 301 17:00:57 -272.072850 12.178975 BFGS: 302 17:00:57 -273.194521 12.231625 BFGS: 303 17:00:57 -274.241208 12.275972 BFGS: 304 17:00:57 -275.246408 12.269769 BFGS: 305 17:00:57 -276.203271 12.265638 BFGS: 306 17:00:57 -277.159212 12.223223 BFGS: 307 17:00:57 -278.067636 12.170218 BFGS: 308 17:00:57 -279.015814 12.083817 BFGS: 309 17:00:58 -279.928663 11.980158 BFGS: 310 17:00:58 -280.859787 11.812951 BFGS: 311 17:00:58 -281.804332 11.628696 BFGS: 312 17:00:58 -282.782586 11.391376 BFGS: 313 17:00:58 -283.795994 11.110266 BFGS: 314 17:00:58 -284.856825 10.773903 BFGS: 315 17:00:58 -285.967003 10.433876 BFGS: 316 17:00:58 -287.132451 10.056262 BFGS: 317 17:00:58 -288.351013 9.625234 BFGS: 318 17:00:58 -289.620047 9.151823 BFGS: 319 17:00:58 -290.932547 8.634641 BFGS: 320 17:00:58 -292.281971 8.082715 BFGS: 321 17:00:58 -293.661094 7.493183 BFGS: 322 17:00:59 -295.034375 6.897045 BFGS: 323 17:00:59 -296.339116 6.323409 BFGS: 324 17:00:59 -297.589283 5.847719 BFGS: 325 17:00:59 -298.795342 5.719425 BFGS: 326 17:00:59 -299.959629 5.536943 BFGS: 327 17:00:59 -301.079076 5.314439 BFGS: 328 17:00:59 -302.151209 5.063696 BFGS: 329 17:00:59 -303.171044 4.795865 BFGS: 330 17:00:59 -304.136147 4.518415 BFGS: 331 17:00:59 -305.044747 4.237247 BFGS: 332 17:00:59 -305.900562 4.006366 BFGS: 333 17:01:00 -306.708334 3.943300 BFGS: 334 17:01:00 -307.473747 3.883223 BFGS: 335 17:01:00 -308.203647 3.824993 BFGS: 336 17:01:00 -308.904908 3.765859 BFGS: 337 17:01:00 -309.584877 3.703384 BFGS: 338 17:01:00 -310.250352 3.634631 BFGS: 339 17:01:00 -310.907845 3.556313 BFGS: 340 17:01:00 -311.563539 3.464982 BFGS: 341 17:01:00 -312.223503 3.356762 BFGS: 342 17:01:00 -312.893875 3.226139 BFGS: 343 17:01:00 -313.579596 3.066767 BFGS: 344 17:01:00 -314.192689 2.895493 BFGS: 345 17:01:01 -314.749480 2.716228 BFGS: 346 17:01:01 -315.251236 2.550789 BFGS: 347 17:01:01 -315.696487 2.781671 BFGS: 348 17:01:01 -316.105130 3.034415 BFGS: 349 17:01:01 -316.484929 3.309585 BFGS: 350 17:01:01 -316.846776 3.607183 BFGS: 351 17:01:01 -317.200682 3.937271 BFGS: 352 17:01:01 -317.555377 4.311015 BFGS: 353 17:01:02 -317.918705 4.738096 BFGS: 354 17:01:02 -318.295567 5.209929 BFGS: 355 17:01:02 -318.688076 5.719030 BFGS: 356 17:01:02 -319.081310 6.222682 BFGS: 357 17:01:02 -319.444715 6.669309 BFGS: 358 17:01:02 -319.888512 7.127872 BFGS: 359 17:01:02 -320.327330 7.538383 BFGS: 360 17:01:03 -320.771980 7.862660 BFGS: 361 17:01:03 -321.222305 8.090065 BFGS: 362 17:01:03 -321.677467 8.203176 BFGS: 363 17:01:03 -322.136540 8.189373 BFGS: 364 17:01:03 -322.598412 8.051680 BFGS: 365 17:01:03 -323.062653 7.776213 BFGS: 366 17:01:03 -323.528854 7.380474 BFGS: 367 17:01:03 -323.996591 6.912702 BFGS: 368 17:01:04 -324.466564 7.060863 BFGS: 369 17:01:04 -324.939748 7.148575 BFGS: 370 17:01:04 -325.414379 7.184339 BFGS: 371 17:01:04 -325.888305 7.178051 BFGS: 372 17:01:04 -326.362460 7.141768 BFGS: 373 17:01:04 -326.838436 7.085684 BFGS: 374 17:01:04 -327.319224 7.019572 BFGS: 375 17:01:04 -327.810040 6.949367 BFGS: 376 17:01:05 -328.316792 6.876426 BFGS: 377 17:01:05 -328.844935 6.800213 BFGS: 378 17:01:05 -329.399132 6.713444 BFGS: 379 17:01:05 -329.983485 6.771021 BFGS: 380 17:01:05 -330.600777 6.741343 BFGS: 381 17:01:05 -331.255291 6.700953 BFGS: 382 17:01:06 -331.955547 6.633942 BFGS: 383 17:01:06 -332.705178 6.520220 BFGS: 384 17:01:06 -333.515360 6.340095 BFGS: 385 17:01:06 -334.334762 6.113353 BFGS: 386 17:01:06 -335.156059 5.821071 BFGS: 387 17:01:06 -335.970167 5.501371 BFGS: 388 17:01:06 -336.788901 5.332725 BFGS: 389 17:01:06 -337.593733 5.160154 BFGS: 390 17:01:06 -338.406021 4.901543 BFGS: 391 17:01:06 -339.192667 4.637128 BFGS: 392 17:01:06 -339.992877 4.256798 BFGS: 393 17:01:07 -340.751563 3.886240 BFGS: 394 17:01:07 -341.557560 3.368129 BFGS: 395 17:01:07 -342.357345 3.076411 BFGS: 396 17:01:07 -343.121409 2.896443 BFGS: 397 17:01:07 -343.687589 2.607617 BFGS: 398 17:01:07 -344.164213 2.225979 BFGS: 399 17:01:07 -344.591127 2.204292 BFGS: 400 17:01:07 -344.988109 2.381404 BFGS: 401 17:01:08 -345.366291 2.484521 BFGS: 402 17:01:08 -345.731316 2.495146 BFGS: 403 17:01:08 -346.074147 2.396217 BFGS: 404 17:01:08 -346.355131 2.204715 BFGS: 405 17:01:08 -346.596594 2.089818 BFGS: 406 17:01:08 -346.809932 2.123028 BFGS: 407 17:01:08 -347.002577 2.113919 BFGS: 408 17:01:08 -347.177051 2.116569 BFGS: 409 17:01:08 -347.323105 2.112614 BFGS: 410 17:01:09 -347.451314 2.001189 BFGS: 411 17:01:09 -347.583888 1.835097 BFGS: 412 17:01:09 -347.749154 2.228226 BFGS: 413 17:01:09 -347.909129 2.173697 BFGS: 414 17:01:09 -348.075338 1.630902 BFGS: 415 17:01:09 -348.205618 1.429246 BFGS: 416 17:01:09 -348.264509 1.441792 BFGS: 417 17:01:09 -348.339954 1.415621 BFGS: 418 17:01:09 -348.404429 1.340144 BFGS: 419 17:01:10 -348.515871 1.174550 BFGS: 420 17:01:10 -348.642975 1.449492 BFGS: 421 17:01:10 -348.769405 1.725745 BFGS: 422 17:01:10 -348.888631 2.029710 BFGS: 423 17:01:10 -348.999810 2.307788 BFGS: 424 17:01:10 -349.103874 2.603654 BFGS: 425 17:01:10 -349.201510 2.870284 BFGS: 426 17:01:11 -349.298681 3.151911 BFGS: 427 17:01:11 -349.394599 3.442288 BFGS: 428 17:01:11 -349.491605 3.727644 BFGS: 429 17:01:11 -349.595377 3.981904 BFGS: 430 17:01:11 -349.722060 4.357179 BFGS: 431 17:01:11 -349.885032 4.786968 BFGS: 432 17:01:11 -350.065501 5.248384 BFGS: 433 17:01:11 -350.256969 5.672417 BFGS: 434 17:01:12 -350.460433 6.048683 BFGS: 435 17:01:12 -350.685846 6.338159 BFGS: 436 17:01:12 -350.942961 6.527656 BFGS: 437 17:01:12 -351.250231 6.590630 BFGS: 438 17:01:12 -351.586454 6.720326 BFGS: 439 17:01:12 -351.927933 6.795393 BFGS: 440 17:01:12 -352.306354 7.013909 BFGS: 441 17:01:12 -352.557350 7.148158 BFGS: 442 17:01:12 -352.920781 6.973080 BFGS: 443 17:01:12 -353.200595 6.593756 BFGS: 444 17:01:13 -353.504317 5.885338 BFGS: 445 17:01:13 -353.756097 5.568745 BFGS: 446 17:01:13 -353.943781 5.321334 BFGS: 447 17:01:13 -354.145062 5.037581 BFGS: 448 17:01:13 -354.306228 4.584054 BFGS: 449 17:01:13 -354.433156 4.201797 BFGS: 450 17:01:13 -354.530279 3.827521 BFGS: 451 17:01:13 -354.616928 3.602975 BFGS: 452 17:01:13 -354.676236 3.757727 BFGS: 453 17:01:13 -354.726785 3.844878 BFGS: 454 17:01:13 -354.771500 3.703564 BFGS: 455 17:01:13 -354.816184 3.456310 BFGS: 456 17:01:13 -354.860997 3.203882 BFGS: 457 17:01:13 -354.912154 3.230116 BFGS: 458 17:01:13 -354.961936 3.068112 BFGS: 459 17:01:13 -355.006003 3.061873 BFGS: 460 17:01:13 -355.038685 2.958698 BFGS: 461 17:01:14 -355.067879 3.060028 BFGS: 462 17:01:14 -355.099085 3.110212 BFGS: 463 17:01:14 -355.139632 3.051414 BFGS: 464 17:01:14 -355.180075 2.874616 BFGS: 465 17:01:14 -355.217573 2.826450 BFGS: 466 17:01:14 -355.241734 2.826164 BFGS: 467 17:01:14 -355.257467 2.820961 BFGS: 468 17:01:14 -355.272345 2.795705 BFGS: 469 17:01:14 -355.288553 2.759694 BFGS: 470 17:01:14 -355.304515 2.879825 BFGS: 471 17:01:14 -355.320163 2.953719 BFGS: 472 17:01:14 -355.335521 2.963290 BFGS: 473 17:01:15 -355.349976 2.928610 BFGS: 474 17:01:15 -355.363251 2.899896 BFGS: 475 17:01:15 -355.374173 2.915126 BFGS: 476 17:01:15 -355.382181 2.973708 BFGS: 477 17:01:15 -355.388802 3.043402 BFGS: 478 17:01:15 -355.394914 3.095314 BFGS: 479 17:01:15 -355.401193 3.109919 BFGS: 480 17:01:15 -355.407370 3.069885 BFGS: 481 17:01:15 -355.413060 2.988276 BFGS: 482 17:01:15 -355.418059 2.898108 BFGS: 483 17:01:15 -355.422621 2.826077 BFGS: 484 17:01:15 -355.426752 2.787907 BFGS: 485 17:01:15 -355.430535 2.783033 BFGS: 486 17:01:15 -355.433936 2.799996 BFGS: 487 17:01:15 -355.436901 2.822460 BFGS: 488 17:01:15 -355.439502 2.837810 BFGS: 489 17:01:15 -355.441810 2.843218 BFGS: 490 17:01:15 -355.443798 2.843848 BFGS: 491 17:01:15 -355.445371 2.847613 BFGS: 492 17:01:15 -355.446504 2.858389 BFGS: 493 17:01:16 -355.447324 2.874202 BFGS: 494 17:01:16 -355.448020 2.892150 BFGS: 495 17:01:16 -355.448697 2.909582 BFGS: 496 17:01:16 -355.449330 2.921836 BFGS: 497 17:01:16 -355.449866 2.925947 BFGS: 498 17:01:16 -355.450346 2.924186 BFGS: 499 17:01:16 -355.450869 2.919833 BFGS: 500 17:01:16 -355.451443 2.915480 BFGS: 501 17:01:16 -355.451934 2.913723 BFGS: 502 17:01:16 -355.452247 2.914528 BFGS: 503 17:01:16 -355.452427 2.914380 BFGS: 504 17:01:16 -355.452534 2.915784 BFGS: 505 17:01:16 -355.452615 2.915000 BFGS: 506 17:01:16 -355.452661 2.914621 BFGS: 507 17:01:16 -355.452694 2.914387 BFGS: 508 17:01:16 -355.452715 2.915034 BFGS: 509 17:01:16 -355.452731 2.916370 BFGS: 510 17:01:16 -355.452741 2.917710 BFGS: 511 17:01:16 -355.452750 2.918808 BFGS: 512 17:01:16 -355.452758 2.919231 BFGS: 513 17:01:16 -355.452770 2.918788 BFGS: 514 17:01:17 -355.452781 2.917276 BFGS: 515 17:01:17 -355.452790 2.915413 BFGS: 516 17:01:17 -355.452794 2.914406 BFGS: 517 17:01:17 -355.452796 2.914134 BFGS: 518 17:01:17 -355.452797 2.914168 BFGS: 519 17:01:17 -355.452797 2.914319 BFGS: 520 17:01:17 -355.452798 2.914534 BFGS: 521 17:01:17 -355.452798 2.914664 BFGS: 522 17:01:17 -355.452798 2.914761 BFGS: 523 17:01:17 -355.452798 2.914778 BFGS: 524 17:01:17 -355.452799 2.914792 BFGS: 525 17:01:17 -355.452799 2.914806 BFGS: 526 17:01:17 -355.452799 2.914854 BFGS: 527 17:01:17 -355.452799 2.914882 BFGS: 528 17:01:17 -355.452799 2.914938 BFGS: 529 17:01:17 -355.452799 2.914948 BFGS: 530 17:01:17 -355.452799 2.914948 BFGS: 531 17:01:17 -355.452799 2.914939 BFGS: 532 17:01:17 -355.452799 2.914923 BFGS: 533 17:01:17 -355.452799 2.914920 BFGS: 534 17:01:17 -355.452799 2.914920 BFGS: 535 17:01:17 -355.452799 2.914924 BFGS: 536 17:01:17 -355.452799 2.914940 BFGS: 537 17:01:17 -355.452799 2.914965 BFGS: 538 17:01:18 -355.452799 2.915002 BFGS: 539 17:01:18 -355.452799 2.915028 BFGS: 540 17:01:18 -355.452799 2.915002 BFGS: 541 17:01:18 -355.452799 2.914917 BFGS: 542 17:01:18 -355.452799 2.914817 BFGS: 543 17:01:18 -355.452799 2.914720 BFGS: 544 17:01:18 -355.452799 2.914636 BFGS: 545 17:01:18 -355.452799 2.914571 BFGS: 546 17:01:18 -355.452799 2.914528 BFGS: 547 17:01:18 -355.452799 2.914500 BFGS: 548 17:01:18 -355.452799 2.914484 BFGS: 549 17:01:18 -355.452799 2.914474 BFGS: 550 17:01:18 -355.452799 2.914469 BFGS: 551 17:01:18 -355.452799 2.914465 BFGS: 552 17:01:18 -355.452799 2.914464 BFGS: 553 17:01:18 -355.452799 2.914462 BFGS: 554 17:01:18 -355.452799 2.914462 BFGS: 555 17:01:19 -355.452799 2.914463 BFGS: 556 17:01:19 -355.452799 2.914464 BFGS: 557 17:01:19 -355.452799 2.914466 BFGS: 558 17:01:19 -355.452799 2.914470 BFGS: 559 17:01:19 -355.452799 2.914478 BFGS: 560 17:01:19 -355.452799 2.914489 BFGS: 561 17:01:19 -355.452799 2.914509 BFGS: 562 17:01:19 -355.452799 2.914541 BFGS: 563 17:01:19 -355.452799 2.914593 BFGS: 564 17:01:19 -355.452799 2.914677 BFGS: 565 17:01:19 -355.452799 2.914813 BFGS: 566 17:01:19 -355.452799 2.915034 BFGS: 567 17:01:19 -355.452800 2.915391 BFGS: 568 17:01:19 -355.452801 2.915970 BFGS: 569 17:01:19 -355.452805 2.916905 BFGS: 570 17:01:19 -355.452815 2.918418 BFGS: 571 17:01:19 -355.452842 2.920859 BFGS: 572 17:01:19 -355.452913 2.924790 BFGS: 573 17:01:20 -355.453098 2.931096 BFGS: 574 17:01:20 -355.453583 2.941153 BFGS: 575 17:01:20 -355.454858 2.957020 BFGS: 576 17:01:20 -355.458191 2.983943 BFGS: 577 17:01:20 -355.466397 3.016936 BFGS: 578 17:01:20 -355.489715 3.069715 BFGS: 579 17:01:20 -355.547906 3.244575 BFGS: 580 17:01:20 -355.695670 3.481349 BFGS: 581 17:01:20 -355.860733 3.539503 BFGS: 582 17:01:20 -356.031482 3.505387 BFGS: 583 17:01:20 -356.209041 3.425935 BFGS: 584 17:01:20 -356.391747 3.319401 BFGS: 585 17:01:20 -356.576897 3.194787 BFGS: 586 17:01:20 -356.761922 3.057463 BFGS: 587 17:01:20 -356.945069 2.910345 BFGS: 588 17:01:20 -357.124697 2.755141 BFGS: 589 17:01:21 -357.299456 2.593351 BFGS: 590 17:01:21 -357.466905 2.426966 BFGS: 591 17:01:21 -357.627383 2.254900 BFGS: 592 17:01:21 -357.777493 2.081624 BFGS: 593 17:01:21 -357.918483 1.901706 BFGS: 594 17:01:21 -358.040840 1.743537 BFGS: 595 17:01:21 -358.162287 1.556588 BFGS: 596 17:01:21 -358.264946 1.387045 BFGS: 597 17:01:21 -358.362977 1.198642 BFGS: 598 17:01:21 -358.443357 1.026662 BFGS: 599 17:01:21 -358.516455 0.836051 BFGS: 600 17:01:21 -358.571750 0.665391 BFGS: 601 17:01:22 -358.619806 0.502342 BFGS: 602 17:01:22 -358.650072 0.414744 BFGS: 603 17:01:22 -358.673034 0.399405 BFGS: 604 17:01:22 -358.682431 0.406339 BFGS: 605 17:01:22 -358.685304 0.395594 BFGS: 606 17:01:22 -358.686472 0.388147 BFGS: 607 17:01:22 -358.687836 0.429969 BFGS: 608 17:01:22 -358.688467 0.449470 BFGS: 609 17:01:22 -358.690505 0.495454 BFGS: 610 17:01:22 -358.693470 0.514512 BFGS: 611 17:01:22 -358.700098 0.497015 BFGS: 612 17:01:22 -358.711276 0.487222 BFGS: 613 17:01:23 -358.725739 0.396018 BFGS: 614 17:01:23 -358.735900 0.175576 BFGS: 615 17:01:23 -358.738883 0.088808 BFGS: 616 17:01:23 -358.739304 0.042942 BFGS: 617 17:01:23 -358.739387 0.013341 BFGS: 618 17:01:23 -358.739408 0.006673 BFGS: 619 17:01:23 -358.739412 0.002013 BFGS: 620 17:01:23 -358.739412 0.000986 BFGS: 621 17:01:23 -358.739412 0.000343 BFGS: 622 17:01:23 -358.739412 0.000120 BFGS: 623 17:01:23 -358.739412 0.000076 BFGS: 624 17:01:23 -358.739412 0.000038 BFGS: 625 17:01:24 -358.739412 0.000014 BFGS: 626 17:01:24 -358.739412 0.000004 BFGS: 627 17:01:24 -358.739412 0.000002 BFGS: 628 17:01:24 -358.739412 0.000001 BFGS: 629 17:01:24 -358.739412 0.000000 BFGS: 630 17:01:24 -358.739412 0.000000 BFGS: 631 17:01:24 -358.739412 0.000000 BFGS: 632 17:01:24 -358.739412 0.000000 BFGS: 633 17:01:24 -358.739412 0.000000 BFGS: 634 17:01:24 -358.739412 0.000000 BFGS: 635 17:01:25 -358.739412 0.000000 Minimization converged after 635 steps. Maximum force component: 1.0457418870245523e-08 eV/Angstrom Maximum stress component: 6.151995376537708e-11 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.74537130e-29 3.43268034e-29 2.40102448e-01] [0.00000000e+00 1.43314404e-27 3.82935628e-01] [6.34793861e-28 0.00000000e+00 5.21332006e-01] [0.00000000e+00 5.06320350e-28 7.44740054e-01] [1.63249049e-28 2.05960820e-28 9.58825506e-01] [1.64986813e-28 0.00000000e+00 9.72865196e-02] [3.33333333e-01 6.66666667e-01 9.77948037e-01] [3.33333333e-01 6.66666667e-01 7.63460477e-01] [3.33333333e-01 6.66666667e-01 6.22805092e-01] [3.33333333e-01 6.66666667e-01 4.83114398e-01] [3.33333333e-01 6.66666667e-01 2.59946998e-01] [3.33333333e-01 6.66666667e-01 1.20646128e-01] [6.66666667e-01 3.33333333e-01 3.59552111e-01] [6.66666667e-01 3.33333333e-01 9.98634826e-01] [6.66666667e-01 3.33333333e-01 8.61357631e-01] [6.66666667e-01 3.33333333e-01 7.24137315e-01] [6.66666667e-01 3.33333333e-01 5.02304521e-01] [6.66666667e-01 3.33333333e-01 2.20253107e-01] [0.00000000e+00 0.00000000e+00 2.72684096e-02] [1.13182097e-28 2.31705923e-28 8.22968391e-01] [3.58306647e-29 7.72353076e-29 6.72182271e-01] [4.42410576e-29 9.01078588e-29 4.53083607e-01] [6.20431443e-29 1.24434662e-28 3.11227562e-01] [4.42134659e-29 8.79624336e-29 1.68981172e-01] [3.33333333e-01 6.66666667e-01 8.99757471e-01] [3.33333333e-01 6.66666667e-01 6.94785554e-01] [3.33333333e-01 6.66666667e-01 5.52978906e-01] [3.33333333e-01 6.66666667e-01 3.35128711e-01] [3.33333333e-01 6.66666667e-01 1.91386701e-01] [3.33333333e-01 6.66666667e-01 5.12093965e-02] [6.66666667e-01 3.33333333e-01 1.45067042e-01] [6.66666667e-01 3.33333333e-01 2.88812861e-01] [6.66666667e-01 3.33333333e-01 4.29008865e-01] [6.66666667e-01 3.33333333e-01 6.49767085e-01] [6.66666667e-01 3.33333333e-01 7.92347103e-01] [6.66666667e-01 3.33333333e-01 9.30348087e-01]] cellpar = Cell([[3.3966156733459534, 2.1708042371566995e-17, -1.8452298711010788e-16], [-1.6983078366729767, 2.9415554600099827, -1.513802445359056e-14], [-2.9998957608763492e-15, -2.5038123252501687e-13, 30.459161640900255]]) forces = [[-2.61254262e-25 -2.18003748e-23 2.65204038e-09] [ 1.88842076e-25 1.57613849e-23 -1.91739039e-09] [ 2.21094679e-25 1.84605493e-23 -2.24573477e-09] [-9.49724913e-26 -7.91707774e-24 9.63133554e-10] [-2.54735279e-25 -2.12610498e-23 2.58643088e-09] [ 7.74817635e-27 6.46688451e-25 -7.86703855e-11] [ 6.68795093e-26 5.56747454e-24 -6.77313697e-10] [-4.14556176e-26 -3.46002310e-24 4.20915745e-10] [-2.70095162e-25 -2.25421420e-23 2.74227720e-09] [-2.03736595e-25 -1.70021454e-23 2.06833032e-09] [ 1.53118767e-25 1.27821847e-23 -1.55496730e-09] [-1.36676383e-25 -1.14171043e-23 1.38889167e-09] [-1.02994189e-24 -8.59623602e-23 1.04574189e-08] [ 8.15305121e-26 6.81385094e-24 -8.28900671e-10] [ 7.73932696e-26 6.45949852e-24 -7.85805340e-10] [ 1.51095296e-25 1.26109137e-23 -1.53413199e-09] [ 7.59282595e-25 6.33722393e-23 -7.70930496e-09] [-9.80700001e-26 -8.18524691e-24 9.95744594e-10] [-3.66179028e-28 -2.81523076e-26 3.42777131e-12] [ 3.20594373e-26 2.67593587e-24 -3.25530642e-10] [ 5.20262480e-26 4.34469312e-24 -5.28533847e-10] [-1.88446919e-26 -1.56861633e-24 1.90829982e-10] [ 3.65883898e-26 3.05319179e-24 -3.71424253e-10] [ 5.13710588e-26 4.29122633e-24 -5.22026541e-10] [-1.02569505e-25 -8.56079052e-24 1.04142990e-09] [-4.72117991e-26 -3.94045307e-24 4.79360597e-10] [ 3.66221565e-25 3.05660644e-23 -3.71839648e-09] [-3.25612589e-26 -2.71767048e-24 3.30607704e-10] [ 2.69905467e-26 2.25754081e-24 -2.74626384e-10] [ 1.25515530e-25 1.04759417e-23 -1.27441022e-09] [ 1.65104255e-25 1.37801477e-23 -1.67637064e-09] [ 7.14400115e-25 5.96286091e-23 -7.25388509e-09] [-8.17490736e-25 -6.82292783e-23 8.30017080e-09] [ 7.59816785e-26 6.34168245e-24 -7.71472882e-10] [-5.65561400e-26 -4.72036270e-24 5.74237490e-10] [ 1.12903846e-25 9.42332880e-24 -1.14635866e-09]] stress = [-6.15199538e-11 -6.15199538e-11 -1.59207355e-11 -6.01164016e-25 1.56348590e-26 -2.32358357e-26] energy per atom = -9.964983677703586 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833117] [0. 0. 0.37500177] [0. 0. 0.59719722] [0. 0. 0.70833223] [0. 0. 0.93053297] [0. 0. 0.04166633] [0.33333333 0.66666667 0.87499972] [0.33333333 0.66666667 0.76386579] [0.33333333 0.66666667 0.54166733] [0.33333333 0.66666667 0.43054656] [0.33333333 0.66666667 0.26388844] [0.33333333 0.66666667 0.09722586] [0.66666667 0.33333333 0.31944254] [0.66666667 0.33333333 0.98613703] [0.66666667 0.33333333 0.8194758 ] [0.66666667 0.33333333 0.65280766] [0.66666667 0.33333333 0.48614058] [0.66666667 0.33333333 0.15277783] [0. 0. 0. ] [0. 0. 0.88888984] [0. 0. 0.66666582] [0. 0. 0.55555128] [0. 0. 0.33332889] [0. 0. 0.16666725] [0.33333333 0.66666667 0.8333307 ] [0.33333333 0.66666667 0.72221326] [0.33333333 0.66666667 0.49999848] [0.33333333 0.66666667 0.38889008] [0.33333333 0.66666667 0.22222007] [0.33333333 0.66666667 0.05555987] [0.66666667 0.33333333 0.11111589] [0.66666667 0.33333333 0.27777988] [0.66666667 0.33333333 0.44445016] [0.66666667 0.33333333 0.61111253] [0.66666667 0.33333333 0.77778216] [0.66666667 0.33333333 0.94444621]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8566]] ========================================= Step Time Energy fmax BFGS: 0 17:01:28 -104.581125 3.232653 BFGS: 1 17:01:28 -105.023070 3.218089 BFGS: 2 17:01:28 -105.499405 3.201554 BFGS: 3 17:01:29 -105.973320 3.184144 BFGS: 4 17:01:29 -106.444636 3.165793 BFGS: 5 17:01:29 -106.913176 3.146445 BFGS: 6 17:01:29 -107.378761 3.126045 BFGS: 7 17:01:29 -107.841208 3.104544 BFGS: 8 17:01:29 -108.300335 3.081894 BFGS: 9 17:01:29 -108.755953 3.058051 BFGS: 10 17:01:29 -109.207873 3.032973 BFGS: 11 17:01:29 -109.656096 3.006619 BFGS: 12 17:01:29 -110.104746 2.999313 BFGS: 13 17:01:29 -110.548222 2.970424 BFGS: 14 17:01:29 -110.987297 2.942759 BFGS: 15 17:01:29 -111.421630 2.911319 BFGS: 16 17:01:29 -111.851030 2.878316 BFGS: 17 17:01:29 -112.275282 2.843741 BFGS: 18 17:01:29 -112.694162 2.807571 BFGS: 19 17:01:29 -113.107435 2.769777 BFGS: 20 17:01:29 -113.514859 2.730322 BFGS: 21 17:01:30 -113.916185 2.689168 BFGS: 22 17:01:30 -114.311156 2.646272 BFGS: 23 17:01:30 -114.699507 2.601588 BFGS: 24 17:01:30 -115.080966 2.555069 BFGS: 25 17:01:30 -115.455256 2.506668 BFGS: 26 17:01:30 -115.822088 2.456334 BFGS: 27 17:01:30 -116.181170 2.404016 BFGS: 28 17:01:30 -116.532222 2.350031 BFGS: 29 17:01:30 -116.874919 2.293593 BFGS: 30 17:01:30 -117.208937 2.235013 BFGS: 31 17:01:30 -117.533950 2.174234 BFGS: 32 17:01:30 -117.849625 2.111200 BFGS: 33 17:01:30 -118.155618 2.045852 BFGS: 34 17:01:30 -118.451579 1.978132 BFGS: 35 17:01:30 -118.737148 1.907978 BFGS: 36 17:01:30 -119.011955 1.835331 BFGS: 37 17:01:31 -119.275640 1.761145 BFGS: 38 17:01:31 -119.527989 1.683761 BFGS: 39 17:01:31 -119.768436 1.603424 BFGS: 40 17:01:31 -119.996548 1.520240 BFGS: 41 17:01:31 -120.211919 1.434217 BFGS: 42 17:01:31 -120.414129 1.345314 BFGS: 43 17:01:31 -120.602745 1.253471 BFGS: 44 17:01:31 -120.777327 1.158627 BFGS: 45 17:01:31 -120.937428 1.060722 BFGS: 46 17:01:31 -121.082589 0.959695 BFGS: 47 17:01:31 -121.212349 0.855493 BFGS: 48 17:01:31 -121.326267 0.748504 BFGS: 49 17:01:31 -121.423925 0.637923 BFGS: 50 17:01:31 -121.504773 0.523957 BFGS: 51 17:01:31 -121.568344 0.406722 BFGS: 52 17:01:31 -121.614190 0.286297 BFGS: 53 17:01:31 -121.641909 0.162916 BFGS: 54 17:01:32 -121.651238 0.037423 BFGS: 55 17:01:32 -121.651276 0.036997 BFGS: 56 17:01:32 -121.653525 0.063915 BFGS: 57 17:01:32 -121.655963 0.099769 BFGS: 58 17:01:32 -121.658495 0.135546 BFGS: 59 17:01:32 -121.661333 0.171403 BFGS: 60 17:01:32 -121.664766 0.206982 BFGS: 61 17:01:32 -121.669071 0.241866 BFGS: 62 17:01:32 -121.674520 0.276149 BFGS: 63 17:01:32 -121.681350 0.309947 BFGS: 64 17:01:32 -121.689894 0.343017 BFGS: 65 17:01:32 -121.700500 0.375341 BFGS: 66 17:01:32 -121.713553 0.406889 BFGS: 67 17:01:32 -121.729495 0.437501 BFGS: 68 17:01:32 -121.748771 0.467136 BFGS: 69 17:01:32 -121.771900 0.495858 BFGS: 70 17:01:33 -121.799424 0.523461 BFGS: 71 17:01:33 -121.831966 0.549427 BFGS: 72 17:01:33 -121.870203 0.574113 BFGS: 73 17:01:33 -121.914863 0.598626 BFGS: 74 17:01:33 -121.966789 0.664209 BFGS: 75 17:01:33 -122.026922 0.734071 BFGS: 76 17:01:33 -122.096338 0.808458 BFGS: 77 17:01:33 -122.176217 0.887398 BFGS: 78 17:01:33 -122.267933 0.970996 BFGS: 79 17:01:33 -122.373090 1.059328 BFGS: 80 17:01:33 -122.493602 1.153351 BFGS: 81 17:01:33 -122.631677 1.251489 BFGS: 82 17:01:34 -122.790221 1.355384 BFGS: 83 17:01:34 -122.972633 1.463142 BFGS: 84 17:01:34 -123.183426 1.575792 BFGS: 85 17:01:34 -123.428334 1.693694 BFGS: 86 17:01:34 -123.714859 1.815877 BFGS: 87 17:01:34 -124.052970 2.089195 BFGS: 88 17:01:34 -124.455937 2.531731 BFGS: 89 17:01:34 -124.940567 3.034115 BFGS: 90 17:01:34 -125.527795 3.607922 BFGS: 91 17:01:34 -126.240620 4.236969 BFGS: 92 17:01:34 -127.045024 4.846081 BFGS: 93 17:01:35 -127.889768 5.375310 BFGS: 94 17:01:35 -128.769817 5.819508 BFGS: 95 17:01:35 -129.682798 6.182210 BFGS: 96 17:01:35 -130.627592 6.473866 BFGS: 97 17:01:35 -131.603389 6.704773 BFGS: 98 17:01:35 -132.609329 6.882240 BFGS: 99 17:01:35 -133.642266 7.009400 BFGS: 100 17:01:35 -134.652846 7.084885 BFGS: 101 17:01:35 -135.635819 7.124685 BFGS: 102 17:01:35 -136.587049 7.119721 BFGS: 103 17:01:35 -137.498474 7.221295 BFGS: 104 17:01:35 -138.362201 7.291951 BFGS: 105 17:01:35 -139.190606 7.301792 BFGS: 106 17:01:35 -140.034157 7.246535 BFGS: 107 17:01:35 -140.907332 7.114629 BFGS: 108 17:01:36 -141.819761 6.899404 BFGS: 109 17:01:36 -142.769556 6.600232 BFGS: 110 17:01:36 -143.741154 6.227436 BFGS: 111 17:01:36 -144.673005 5.810074 BFGS: 112 17:01:36 -145.452563 5.425582 BFGS: 113 17:01:36 -146.113301 5.081525 BFGS: 114 17:01:36 -146.690385 4.774087 BFGS: 115 17:01:36 -147.207342 4.497571 BFGS: 116 17:01:36 -147.681016 4.246728 BFGS: 117 17:01:36 -148.123486 4.019936 BFGS: 118 17:01:36 -148.543625 3.807136 BFGS: 119 17:01:36 -148.948184 3.608088 BFGS: 120 17:01:36 -149.342325 3.419891 BFGS: 121 17:01:37 -149.729919 3.240037 BFGS: 122 17:01:37 -150.114172 3.065887 BFGS: 123 17:01:37 -150.498302 3.023032 BFGS: 124 17:01:37 -150.884981 3.063663 BFGS: 125 17:01:37 -151.276697 3.106880 BFGS: 126 17:01:37 -151.675969 3.149632 BFGS: 127 17:01:37 -152.084461 3.194192 BFGS: 128 17:01:37 -152.504478 3.280865 BFGS: 129 17:01:37 -152.938495 3.515279 BFGS: 130 17:01:37 -153.388776 3.759708 BFGS: 131 17:01:37 -153.857797 4.012931 BFGS: 132 17:01:37 -154.348206 4.273476 BFGS: 133 17:01:37 -154.862282 4.538464 BFGS: 134 17:01:37 -155.402303 4.805643 BFGS: 135 17:01:37 -155.970084 5.067366 BFGS: 136 17:01:37 -156.567392 5.320438 BFGS: 137 17:01:38 -157.195448 5.560156 BFGS: 138 17:01:38 -157.854991 5.782776 BFGS: 139 17:01:38 -158.545699 5.985748 BFGS: 140 17:01:38 -159.266627 6.175092 BFGS: 141 17:01:38 -160.015385 6.337085 BFGS: 142 17:01:38 -160.785582 6.478586 BFGS: 143 17:01:38 -161.568945 6.602106 BFGS: 144 17:01:38 -162.356049 6.706126 BFGS: 145 17:01:38 -163.135869 6.793067 BFGS: 146 17:01:38 -163.895722 6.864267 BFGS: 147 17:01:38 -164.622513 6.921853 BFGS: 148 17:01:38 -165.299255 6.968382 BFGS: 149 17:01:38 -165.922853 7.006669 BFGS: 150 17:01:38 -166.883068 7.012279 BFGS: 151 17:01:38 -167.848740 6.975940 BFGS: 152 17:01:39 -168.742377 6.900317 BFGS: 153 17:01:39 -169.557252 6.782950 BFGS: 154 17:01:39 -170.315952 6.620449 BFGS: 155 17:01:39 -171.035462 6.409834 BFGS: 156 17:01:39 -171.728457 6.149792 BFGS: 157 17:01:39 -172.404663 5.841545 BFGS: 158 17:01:39 -173.071886 5.489486 BFGS: 159 17:01:39 -173.738295 5.098410 BFGS: 160 17:01:39 -174.411943 4.672851 BFGS: 161 17:01:39 -175.098751 4.382789 BFGS: 162 17:01:39 -175.799157 4.370048 BFGS: 163 17:01:39 -176.513846 4.570178 BFGS: 164 17:01:39 -177.238657 4.856480 BFGS: 165 17:01:39 -177.972708 5.141906 BFGS: 166 17:01:39 -178.706980 5.417306 BFGS: 167 17:01:39 -179.446030 5.680102 BFGS: 168 17:01:40 -180.179058 5.926023 BFGS: 169 17:01:40 -180.905759 6.148517 BFGS: 170 17:01:40 -181.620815 6.347436 BFGS: 171 17:01:40 -182.317861 6.518356 BFGS: 172 17:01:40 -182.982192 6.665245 BFGS: 173 17:01:40 -183.643761 6.791092 BFGS: 174 17:01:40 -184.321556 6.897510 BFGS: 175 17:01:40 -185.011476 6.983287 BFGS: 176 17:01:40 -185.654894 7.047342 BFGS: 177 17:01:40 -186.392609 7.089597 BFGS: 178 17:01:40 -186.970173 7.120350 BFGS: 179 17:01:40 -187.556053 7.135879 BFGS: 180 17:01:40 -188.150018 7.135726 BFGS: 181 17:01:40 -188.749725 7.779976 BFGS: 182 17:01:40 -189.350706 8.437688 BFGS: 183 17:01:40 -189.959255 9.101808 BFGS: 184 17:01:40 -190.569169 9.765552 BFGS: 185 17:01:40 -191.182544 10.433622 BFGS: 186 17:01:41 -191.798359 11.107524 BFGS: 187 17:01:41 -192.415437 11.789891 BFGS: 188 17:01:41 -193.033097 12.484669 BFGS: 189 17:01:41 -193.651212 13.193669 BFGS: 190 17:01:41 -194.271481 13.912949 BFGS: 191 17:01:41 -194.891514 14.638496 BFGS: 192 17:01:41 -195.515248 15.373038 BFGS: 193 17:01:41 -196.138721 16.106995 BFGS: 194 17:01:41 -196.767169 16.850115 BFGS: 195 17:01:41 -197.395748 17.579773 BFGS: 196 17:01:42 -198.031341 18.326372 BFGS: 197 17:01:42 -198.667972 19.053717 BFGS: 198 17:01:42 -199.312406 19.797248 BFGS: 199 17:01:42 -199.958968 20.512470 BFGS: 200 17:01:42 -200.614093 21.249010 BFGS: 201 17:01:42 -201.272782 21.943965 BFGS: 202 17:01:42 -201.940370 22.671616 BFGS: 203 17:01:42 -202.614057 23.336028 BFGS: 204 17:01:42 -203.294448 24.048918 BFGS: 205 17:01:43 -203.986286 24.675027 BFGS: 206 17:01:43 -204.680606 25.358025 BFGS: 207 17:01:43 -205.393078 25.946397 BFGS: 208 17:01:43 -206.100718 26.577439 BFGS: 209 17:01:43 -206.836408 27.122180 BFGS: 210 17:01:43 -207.560065 27.779028 BFGS: 211 17:01:43 -208.324284 28.627265 BFGS: 212 17:01:43 -209.059629 29.302602 BFGS: 213 17:01:43 -209.845470 30.339788 BFGS: 214 17:01:43 -210.616146 30.863476 BFGS: 215 17:01:44 -211.382150 31.740105 BFGS: 216 17:01:44 -212.183197 32.417555 BFGS: 217 17:01:44 -212.971788 33.067748 BFGS: 218 17:01:44 -213.772192 33.713842 BFGS: 219 17:01:44 -214.575735 34.259320 BFGS: 220 17:01:44 -215.381801 34.769013 BFGS: 221 17:01:44 -216.178333 35.191175 BFGS: 222 17:01:44 -216.962611 35.572504 BFGS: 223 17:01:44 -217.726525 35.883415 BFGS: 224 17:01:44 -218.465349 36.144264 BFGS: 225 17:01:45 -219.178894 36.347811 BFGS: 226 17:01:45 -219.879767 36.500589 BFGS: 227 17:01:45 -220.587700 36.560609 BFGS: 228 17:01:45 -221.323613 36.493927 BFGS: 229 17:01:45 -222.100194 36.265120 BFGS: 230 17:01:45 -222.986951 35.761238 BFGS: 231 17:01:45 -223.645466 35.777478 BFGS: 232 17:01:45 -224.447274 35.462684 BFGS: 233 17:01:45 -225.282226 35.012401 BFGS: 234 17:01:46 -226.135426 34.486632 BFGS: 235 17:01:46 -226.996432 33.869609 BFGS: 236 17:01:46 -227.843698 33.231259 BFGS: 237 17:01:46 -228.673477 32.561916 BFGS: 238 17:01:46 -229.483598 32.242760 BFGS: 239 17:01:46 -230.274723 32.311777 BFGS: 240 17:01:46 -231.050470 32.359001 BFGS: 241 17:01:46 -231.816246 32.410209 BFGS: 242 17:01:46 -232.575152 32.438445 BFGS: 243 17:01:47 -233.328541 32.483359 BFGS: 244 17:01:47 -234.079172 32.499647 BFGS: 245 17:01:47 -234.828572 32.522194 BFGS: 246 17:01:47 -235.582800 32.466430 BFGS: 247 17:01:47 -236.303156 32.463075 BFGS: 248 17:01:47 -237.048484 32.312010 BFGS: 249 17:01:47 -237.739160 32.260885 BFGS: 250 17:01:47 -238.518257 31.888209 BFGS: 251 17:01:47 -239.188194 31.852334 BFGS: 252 17:01:48 -239.983860 31.425224 BFGS: 253 17:01:48 -240.721532 31.238098 BFGS: 254 17:01:48 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624 17:02:22 -375.585251 0.511806 BFGS: 625 17:02:22 -375.632540 0.784469 BFGS: 626 17:02:22 -375.697072 1.055218 BFGS: 627 17:02:22 -375.783247 1.346822 BFGS: 628 17:02:22 -375.894350 1.656154 BFGS: 629 17:02:22 -376.031382 2.006389 BFGS: 630 17:02:22 -376.194250 2.371600 BFGS: 631 17:02:22 -376.380354 2.713707 BFGS: 632 17:02:23 -376.585138 3.020418 BFGS: 633 17:02:23 -376.799986 3.244092 BFGS: 634 17:02:23 -377.006729 3.406155 BFGS: 635 17:02:23 -377.202272 3.528290 BFGS: 636 17:02:23 -377.371265 3.678533 BFGS: 637 17:02:23 -377.506845 3.992846 BFGS: 638 17:02:23 -377.603796 4.323128 BFGS: 639 17:02:23 -377.663501 4.335308 BFGS: 640 17:02:23 -377.701605 4.468638 BFGS: 641 17:02:23 -377.733420 4.205673 BFGS: 642 17:02:23 -377.748169 4.122005 BFGS: 643 17:02:23 -377.758187 4.091781 BFGS: 644 17:02:23 -377.763047 4.114006 BFGS: 645 17:02:23 -377.766385 4.155762 BFGS: 646 17:02:23 -377.768384 4.197307 BFGS: 647 17:02:24 -377.769797 4.229583 BFGS: 648 17:02:24 -377.770657 4.244478 BFGS: 649 17:02:24 -377.771192 4.247606 BFGS: 650 17:02:24 -377.771457 4.244210 BFGS: 651 17:02:24 -377.771596 4.238871 BFGS: 652 17:02:24 -377.771653 4.235932 BFGS: 653 17:02:24 -377.771680 4.233236 BFGS: 654 17:02:24 -377.771685 4.233406 BFGS: 655 17:02:24 -377.771694 4.234659 BFGS: 656 17:02:25 -377.771696 4.235485 BFGS: 657 17:02:25 -377.771705 4.237524 BFGS: 658 17:02:25 -377.771720 4.239994 BFGS: 659 17:02:25 -377.771763 4.244097 BFGS: 660 17:02:25 -377.771872 4.250609 BFGS: 661 17:02:25 -377.772163 4.261050 BFGS: 662 17:02:25 -377.772808 4.272991 BFGS: 663 17:02:25 -377.775043 4.296694 BFGS: 664 17:02:25 -377.780397 4.326177 BFGS: 665 17:02:25 -377.794861 4.358605 BFGS: 666 17:02:26 -377.830837 4.369348 BFGS: 667 17:02:26 -377.921143 4.279253 BFGS: 668 17:02:26 -378.108073 3.955118 BFGS: 669 17:02:26 -378.357105 3.430533 BFGS: 670 17:02:26 -378.639642 2.857187 BFGS: 671 17:02:26 -378.946125 2.287355 BFGS: 672 17:02:26 -379.250208 1.540283 BFGS: 673 17:02:26 -379.451677 1.034789 BFGS: 674 17:02:27 -379.539325 0.664128 BFGS: 675 17:02:27 -379.558747 0.464086 BFGS: 676 17:02:27 -379.559021 0.451718 BFGS: 677 17:02:27 -379.559225 0.437822 BFGS: 678 17:02:27 -379.559308 0.435854 BFGS: 679 17:02:27 -379.559359 0.439970 BFGS: 680 17:02:27 -379.559382 0.442532 BFGS: 681 17:02:27 -379.559395 0.446569 BFGS: 682 17:02:27 -379.559399 0.447769 BFGS: 683 17:02:28 -379.559403 0.449857 BFGS: 684 17:02:28 -379.559404 0.449985 BFGS: 685 17:02:28 -379.559411 0.450307 BFGS: 686 17:02:28 -379.559423 0.449841 BFGS: 687 17:02:28 -379.559453 0.448659 BFGS: 688 17:02:28 -379.559523 0.445797 BFGS: 689 17:02:28 -379.559702 0.440272 BFGS: 690 17:02:28 -379.560152 0.434503 BFGS: 691 17:02:29 -379.561262 0.422028 BFGS: 692 17:02:29 -379.563342 0.413288 BFGS: 693 17:02:29 -379.570828 0.383766 BFGS: 694 17:02:29 -379.582451 0.349161 BFGS: 695 17:02:29 -379.598699 0.348064 BFGS: 696 17:02:29 -379.610170 0.181438 BFGS: 697 17:02:29 -379.612622 0.043458 BFGS: 698 17:02:29 -379.612835 0.017593 BFGS: 699 17:02:29 -379.612856 0.006574 BFGS: 700 17:02:30 -379.612861 0.004159 BFGS: 701 17:02:30 -379.612862 0.003917 BFGS: 702 17:02:30 -379.612862 0.004033 BFGS: 703 17:02:30 -379.612862 0.004116 BFGS: 704 17:02:30 -379.612862 0.004208 BFGS: 705 17:02:30 -379.612862 0.004211 BFGS: 706 17:02:30 -379.612862 0.004205 BFGS: 707 17:02:30 -379.612862 0.004200 BFGS: 708 17:02:30 -379.612862 0.004187 BFGS: 709 17:02:31 -379.612862 0.004171 BFGS: 710 17:02:31 -379.612862 0.004184 BFGS: 711 17:02:31 -379.612862 0.004769 BFGS: 712 17:02:31 -379.612862 0.005709 BFGS: 713 17:02:31 -379.612863 0.007209 BFGS: 714 17:02:31 -379.612865 0.009621 BFGS: 715 17:02:31 -379.612869 0.013506 BFGS: 716 17:02:31 -379.612881 0.019791 BFGS: 717 17:02:32 -379.612912 0.030024 BFGS: 718 17:02:32 -379.612996 0.046967 BFGS: 719 17:02:32 -379.613309 0.076323 BFGS: 720 17:02:32 -379.614269 0.044070 BFGS: 721 17:02:32 -379.615102 0.023649 BFGS: 722 17:02:32 -379.615903 0.015418 BFGS: 723 17:02:32 -379.616702 0.017645 BFGS: 724 17:02:32 -379.617499 0.026375 BFGS: 725 17:02:32 -379.618287 0.037247 BFGS: 726 17:02:32 -379.619091 0.054359 BFGS: 727 17:02:32 -379.619856 0.074038 BFGS: 728 17:02:33 -379.620551 0.096470 BFGS: 729 17:02:33 -379.621208 0.117870 BFGS: 730 17:02:33 -379.621800 0.142697 BFGS: 731 17:02:33 -379.622487 0.153605 BFGS: 732 17:02:33 -379.623204 0.173572 BFGS: 733 17:02:33 -379.623849 0.191287 BFGS: 734 17:02:33 -379.624500 0.205816 BFGS: 735 17:02:33 -379.625114 0.225220 BFGS: 736 17:02:33 -379.625737 0.239604 BFGS: 737 17:02:33 -379.626323 0.260291 BFGS: 738 17:02:33 -379.627099 0.275244 BFGS: 739 17:02:33 -379.628415 0.272433 BFGS: 740 17:02:33 -379.629712 0.264134 BFGS: 741 17:02:34 -379.631155 0.238910 BFGS: 742 17:02:34 -379.632366 0.199575 BFGS: 743 17:02:34 -379.635957 0.263189 BFGS: 744 17:02:34 -379.639326 0.321646 BFGS: 745 17:02:34 -379.642564 0.380832 BFGS: 746 17:02:34 -379.645905 0.438341 BFGS: 747 17:02:34 -379.649040 0.501036 BFGS: 748 17:02:34 -379.651896 0.565639 BFGS: 749 17:02:34 -379.654465 0.629976 BFGS: 750 17:02:34 -379.656803 0.693223 BFGS: 751 17:02:34 -379.658928 0.754164 BFGS: 752 17:02:34 -379.660932 0.813556 BFGS: 753 17:02:34 -379.662840 0.872345 BFGS: 754 17:02:35 -379.664669 0.929321 BFGS: 755 17:02:35 -379.666441 0.984618 BFGS: 756 17:02:35 -379.668178 1.038245 BFGS: 757 17:02:35 -379.669864 1.090180 BFGS: 758 17:02:35 -379.672108 1.139189 BFGS: 759 17:02:35 -379.674300 1.187553 BFGS: 760 17:02:35 -379.676380 1.235204 BFGS: 761 17:02:35 -379.678572 1.282526 BFGS: 762 17:02:35 -379.681406 1.326167 BFGS: 763 17:02:35 -379.684214 1.369387 BFGS: 764 17:02:35 -379.687079 1.412608 BFGS: 765 17:02:35 -379.690025 1.455697 BFGS: 766 17:02:36 -379.693696 1.498545 BFGS: 767 17:02:36 -379.699095 1.527215 BFGS: 768 17:02:36 -379.704610 1.557499 BFGS: 769 17:02:36 -379.710916 1.588427 BFGS: 770 17:02:36 -379.717687 1.621505 BFGS: 771 17:02:36 -379.725264 1.655293 BFGS: 772 17:02:36 -379.733836 1.688874 BFGS: 773 17:02:36 -379.743280 1.722833 BFGS: 774 17:02:36 -379.753667 1.756287 BFGS: 775 17:02:36 -379.765483 1.789296 BFGS: 776 17:02:36 -379.778588 1.820313 BFGS: 777 17:02:36 -379.792798 1.852191 BFGS: 778 17:02:37 -379.808181 1.883122 BFGS: 779 17:02:37 -379.824886 1.913405 BFGS: 780 17:02:37 -379.842996 1.942861 BFGS: 781 17:02:37 -379.862983 1.971362 BFGS: 782 17:02:37 -379.885042 1.996204 BFGS: 783 17:02:37 -379.908980 2.021932 BFGS: 784 17:02:37 -379.935216 2.046271 BFGS: 785 17:02:37 -379.963690 2.068475 BFGS: 786 17:02:37 -379.994627 2.090787 BFGS: 787 17:02:37 -380.028384 2.110958 BFGS: 788 17:02:37 -380.065107 2.131282 BFGS: 789 17:02:38 -380.104844 2.149732 BFGS: 790 17:02:38 -380.148000 2.167709 BFGS: 791 17:02:38 -380.194468 2.184554 BFGS: 792 17:02:38 -380.244673 2.200687 BFGS: 793 17:02:38 -380.299428 2.213325 BFGS: 794 17:02:38 -380.358441 2.227478 BFGS: 795 17:02:38 -380.421932 2.240333 BFGS: 796 17:02:38 -380.490450 2.252723 BFGS: 797 17:02:38 -380.564245 2.263072 BFGS: 798 17:02:38 -380.643457 2.273960 BFGS: 799 17:02:38 -380.727860 2.283059 BFGS: 800 17:02:38 -380.817849 2.292869 BFGS: 801 17:02:39 -380.913209 2.301880 BFGS: 802 17:02:39 -381.013983 2.310938 BFGS: 803 17:02:39 -381.119884 2.319501 BFGS: 804 17:02:39 -381.230248 2.328780 BFGS: 805 17:02:39 -381.344306 2.337762 BFGS: 806 17:02:39 -381.462944 2.346395 BFGS: 807 17:02:39 -381.581726 2.353379 BFGS: 808 17:02:39 -381.700678 2.361735 BFGS: 809 17:02:39 -381.816369 2.368806 BFGS: 810 17:02:39 -381.925655 2.373732 BFGS: 811 17:02:39 -382.028845 2.377705 BFGS: 812 17:02:40 -382.124271 2.382045 BFGS: 813 17:02:40 -382.208043 2.389446 BFGS: 814 17:02:40 -382.278266 2.402401 BFGS: 815 17:02:40 -382.334428 2.421913 BFGS: 816 17:02:40 -382.377127 2.448793 BFGS: 817 17:02:40 -382.407646 2.481759 BFGS: 818 17:02:41 -382.427832 2.516664 BFGS: 819 17:02:41 -382.439355 2.528950 BFGS: 820 17:02:41 -382.453207 2.530054 BFGS: 821 17:02:41 -382.459368 2.516626 BFGS: 822 17:02:41 -382.464666 2.491783 BFGS: 823 17:02:41 -382.468237 2.471402 BFGS: 824 17:02:41 -382.476599 2.422776 BFGS: 825 17:02:41 -382.491570 2.365185 BFGS: 826 17:02:42 -382.528320 2.298197 BFGS: 827 17:02:42 -382.580279 2.195790 BFGS: 828 17:02:42 -382.645257 2.060197 BFGS: 829 17:02:42 -382.714615 1.920650 BFGS: 830 17:02:42 -382.782373 1.781725 BFGS: 831 17:02:42 -382.848033 1.647791 BFGS: 832 17:02:42 -382.910448 1.539561 BFGS: 833 17:02:42 -382.968848 1.424134 BFGS: 834 17:02:43 -383.022357 1.300596 BFGS: 835 17:02:43 -383.070514 1.169975 BFGS: 836 17:02:43 -383.112760 1.034467 BFGS: 837 17:02:43 -383.148788 0.894915 BFGS: 838 17:02:43 -383.178389 0.776590 BFGS: 839 17:02:43 -383.201538 0.661602 BFGS: 840 17:02:43 -383.218316 0.654064 BFGS: 841 17:02:43 -383.229175 0.710685 BFGS: 842 17:02:43 -383.235032 0.755384 BFGS: 843 17:02:43 -383.237392 0.803430 BFGS: 844 17:02:43 -383.238870 0.872394 BFGS: 845 17:02:44 -383.239194 0.883392 BFGS: 846 17:02:44 -383.241191 0.931880 BFGS: 847 17:02:44 -383.244336 0.973870 BFGS: 848 17:02:44 -383.252911 1.041738 BFGS: 849 17:02:44 -383.273027 1.104892 BFGS: 850 17:02:44 -383.307409 1.112776 BFGS: 851 17:02:44 -383.358130 1.018518 BFGS: 852 17:02:45 -383.411627 0.834244 BFGS: 853 17:02:45 -383.462279 0.573714 BFGS: 854 17:02:45 -383.501949 0.346373 BFGS: 855 17:02:45 -383.521319 0.117209 BFGS: 856 17:02:45 -383.522808 0.048496 BFGS: 857 17:02:45 -383.523090 0.016580 BFGS: 858 17:02:45 -383.523106 0.007483 BFGS: 859 17:02:45 -383.523110 0.002540 BFGS: 860 17:02:46 -383.523111 0.001038 BFGS: 861 17:02:46 -383.523111 0.000365 BFGS: 862 17:02:46 -383.523111 0.000199 BFGS: 863 17:02:46 -383.523111 0.000071 BFGS: 864 17:02:46 -383.523111 0.000021 BFGS: 865 17:02:46 -383.523111 0.000006 BFGS: 866 17:02:46 -383.523111 0.000002 BFGS: 867 17:02:47 -383.523111 0.000000 BFGS: 868 17:02:47 -383.523111 0.000000 BFGS: 869 17:02:47 -383.523111 0.000000 BFGS: 870 17:02:47 -383.523111 0.000000 BFGS: 871 17:02:47 -383.523111 0.000000 BFGS: 872 17:02:47 -383.523111 0.000000 Minimization converged after 872 steps. Maximum force component: 1.2458946278813001e-08 eV/Angstrom Maximum stress component: 5.547575018114442e-11 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', '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 1.65189534e-01] [0.00000000e+00 0.00000000e+00 3.14779887e-01] [0.00000000e+00 0.00000000e+00 5.70954301e-01] [0.00000000e+00 0.00000000e+00 7.19435943e-01] [0.00000000e+00 0.00000000e+00 8.63811734e-01] [4.08310462e-30 7.74004394e-30 8.41537264e-03] [3.33333333e-01 6.66666667e-01 9.68294268e-01] [3.33333333e-01 6.66666667e-01 7.41324084e-01] [3.33333333e-01 6.66666667e-01 5.91750703e-01] [3.33333333e-01 6.66666667e-01 4.43305874e-01] [3.33333333e-01 6.66666667e-01 2.94627330e-01] [3.33333333e-01 6.66666667e-01 1.44534857e-01] [6.66666667e-01 3.33333333e-01 2.75723696e-01] [6.66666667e-01 3.33333333e-01 9.84290470e-01] [6.66666667e-01 3.33333333e-01 7.60028112e-01] [6.66666667e-01 3.33333333e-01 6.11436604e-01] [6.66666667e-01 3.33333333e-01 4.63878120e-01] [6.66666667e-01 3.33333333e-01 1.28991193e-01] [1.24094765e-30 2.13518453e-30 9.36622614e-01] [0.00000000e+00 0.00000000e+00 7.91093850e-01] [4.05135862e-29 7.68666432e-29 6.43428349e-01] [0.00000000e+00 0.00000000e+00 4.91102050e-01] [0.00000000e+00 0.00000000e+00 2.42344990e-01] [0.00000000e+00 0.00000000e+00 9.08886282e-02] [3.33333333e-01 6.66666667e-01 8.23382004e-01] [3.33333333e-01 6.66666667e-01 6.66398355e-01] [3.33333333e-01 6.66666667e-01 5.17530022e-01] [3.33333333e-01 6.66666667e-01 3.70161049e-01] [3.33333333e-01 6.66666667e-01 2.19716417e-01] [3.33333333e-01 6.66666667e-01 4.18017919e-02] [6.66666667e-01 3.33333333e-01 5.70249801e-02] [6.66666667e-01 3.33333333e-01 2.00298199e-01] [6.66666667e-01 3.33333333e-01 3.48685415e-01] [6.66666667e-01 3.33333333e-01 5.39249122e-01] [6.66666667e-01 3.33333333e-01 6.87583380e-01] [6.66666667e-01 3.33333333e-01 9.03620639e-01]] cellpar = Cell([[3.41290636866923, 1.6130507913328414e-17, -1.4828248575962576e-16], [-1.706453184334615, 2.9556636160052556, -1.4566467774473916e-14], [-2.8056580068913117e-15, -2.5953865508295974e-13, 28.89112547082159]]) forces = [[-9.27272910e-25 -8.57670716e-23 9.54736434e-09] [ 3.63441109e-25 3.36390781e-23 -3.74458701e-09] [ 5.13553634e-26 4.73992522e-24 -5.27646444e-10] [-4.50225970e-25 -4.16483557e-23 4.63617980e-09] [-6.94965640e-25 -6.42881089e-23 7.15637453e-09] [ 8.45128541e-25 7.81843585e-23 -8.70326107e-09] [ 2.29834018e-25 2.12823506e-23 -2.36907028e-09] [-6.54301623e-25 -6.05264658e-23 6.73763882e-09] [-1.59605824e-25 -1.47429570e-23 1.64116736e-09] [-5.96169370e-25 -5.51583130e-23 6.14005982e-09] [ 1.89389189e-25 1.75617709e-23 -1.95488349e-09] [ 2.12428999e-25 1.96508400e-23 -2.18747718e-09] [ 6.33803030e-25 5.86383033e-23 -6.52744272e-09] [-3.59724710e-25 -3.32751678e-23 3.70409967e-09] [-8.21354470e-25 -7.59797645e-23 8.45785730e-09] [-7.29890422e-25 -6.75201698e-23 7.51615861e-09] [ 1.23357237e-25 1.14098884e-23 -1.27011723e-09] [ 3.42520509e-25 3.16850136e-23 -3.52708811e-09] [-5.54410238e-25 -5.12859683e-23 5.70901219e-09] [ 1.12700504e-24 1.04254108e-22 -1.16052790e-08] [-4.06906265e-25 -3.76356840e-23 4.18950582e-09] [-1.49281172e-25 -1.38093219e-23 1.53721554e-09] [-1.10119609e-24 -1.01867967e-22 1.13396605e-08] [-3.47480113e-25 -3.21425464e-23 3.57802077e-09] [ 1.07557755e-25 9.94967851e-24 -1.10757070e-09] [ 1.79617035e-25 1.66236238e-23 -1.85048476e-09] [ 2.03231984e-25 1.88000660e-23 -2.09277137e-09] [-2.45590787e-25 -2.27158047e-23 2.52866334e-09] [ 7.29796496e-26 6.75101529e-24 -7.51504356e-10] [-1.26112333e-25 -1.16660781e-23 1.29863556e-09] [ 1.03550804e-24 9.57901367e-23 -1.06630932e-08] [-3.82156768e-25 -3.53502553e-23 3.93509268e-09] [ 6.59029816e-25 6.09645135e-23 -6.78640108e-09] [ 1.20987716e-24 1.11922912e-22 -1.24589463e-08] [ 9.80093961e-25 9.06627041e-23 -1.00923215e-08] [ 1.39138534e-25 1.28710727e-23 -1.43277222e-09]] stress = [-5.54757502e-11 -5.54757502e-11 5.25955109e-11 -2.19374671e-25 -3.50680864e-26 6.69035367e-27] energy per atom = -10.653419742842413 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833218] [0. 0. 0.37497683] [0. 0. 0.48611127] [0. 0. 0.70833399] [0. 0. 0.93053306] [0. 0. 0.04166688] [0.33333333 0.66666667 0.87500012] [0.33333333 0.66666667 0.76386554] [0.33333333 0.66666667 0.5972521 ] [0.33333333 0.66666667 0.43059965] [0.33333333 0.66666667 0.2638894 ] [0.33333333 0.66666667 0.09722644] [0.66666667 0.33333333 0.31944362] [0.66666667 0.33333333 0.98613787] [0.66666667 0.33333333 0.81947639] [0.66666667 0.33333333 0.65277854] [0.66666667 0.33333333 0.54164457] [0.66666667 0.33333333 0.15277872] [0. 0. 0. ] [0. 0. 0.88889004] [0. 0. 0.66666414] [0. 0. 0.44444411] [0. 0. 0.33332514] [0. 0. 0.16666712] [0.33333333 0.66666667 0.83333163] [0.33333333 0.66666667 0.72221347] [0.33333333 0.66666667 0.55555692] [0.33333333 0.66666667 0.38889643] [0.33333333 0.66666667 0.22221989] [0.33333333 0.66666667 0.05556006] [0.66666667 0.33333333 0.11111562] [0.66666667 0.33333333 0.27777867] [0.66666667 0.33333333 0.4999932 ] [0.66666667 0.33333333 0.61111545] [0.66666667 0.33333333 0.77778306] [0.66666667 0.33333333 0.94444651]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8569]] ========================================= Step Time Energy fmax BFGS: 0 17:02:51 -104.580454 3.232980 BFGS: 1 17:02:51 -105.022408 3.218331 BFGS: 2 17:02:51 -105.498715 3.201728 BFGS: 3 17:02:51 -105.972610 3.184265 BFGS: 4 17:02:52 -106.443914 3.165876 BFGS: 5 17:02:52 -106.912447 3.146500 BFGS: 6 17:02:52 -107.378029 3.126080 BFGS: 7 17:02:52 -107.840477 3.104564 BFGS: 8 17:02:52 -108.299608 3.081904 BFGS: 9 17:02:52 -108.755233 3.058055 BFGS: 10 17:02:52 -109.207162 3.032972 BFGS: 11 17:02:52 -109.655395 3.006614 BFGS: 12 17:02:52 -110.104065 2.999307 BFGS: 13 17:02:53 -110.547555 2.970416 BFGS: 14 17:02:53 -110.986652 2.942750 BFGS: 15 17:02:53 -111.421004 2.911310 BFGS: 16 17:02:53 -111.850422 2.878307 BFGS: 17 17:02:53 -112.274695 2.843731 BFGS: 18 17:02:53 -112.693595 2.807562 BFGS: 19 17:02:53 -113.106890 2.769768 BFGS: 20 17:02:53 -113.514337 2.730314 BFGS: 21 17:02:53 -113.915686 2.689161 BFGS: 22 17:02:53 -114.310681 2.646265 BFGS: 23 17:02:53 -114.699056 2.601582 BFGS: 24 17:02:53 -115.080540 2.555065 BFGS: 25 17:02:53 -115.454855 2.506665 BFGS: 26 17:02:53 -115.821713 2.456333 BFGS: 27 17:02:53 -116.180820 2.404017 BFGS: 28 17:02:53 -116.531897 2.350034 BFGS: 29 17:02:53 -116.874619 2.293599 BFGS: 30 17:02:54 -117.208662 2.235022 BFGS: 31 17:02:54 -117.533700 2.174247 BFGS: 32 17:02:54 -117.849398 2.111217 BFGS: 33 17:02:54 -118.155415 2.045874 BFGS: 34 17:02:54 -118.451398 1.978158 BFGS: 35 17:02:54 -118.736988 1.908010 BFGS: 36 17:02:54 -119.011816 1.835369 BFGS: 37 17:02:54 -119.275525 1.761576 BFGS: 38 17:02:54 -119.527912 1.683942 BFGS: 39 17:02:54 -119.768368 1.603517 BFGS: 40 17:02:54 -119.996494 1.520314 BFGS: 41 17:02:55 -120.211880 1.434294 BFGS: 42 17:02:55 -120.414104 1.345399 BFGS: 43 17:02:55 -120.602733 1.253567 BFGS: 44 17:02:55 -120.777328 1.158735 BFGS: 45 17:02:55 -120.937439 1.060842 BFGS: 46 17:02:55 -121.082611 0.959829 BFGS: 47 17:02:55 -121.212381 0.855642 BFGS: 48 17:02:55 -121.326306 0.748612 BFGS: 49 17:02:55 -121.423975 0.638104 BFGS: 50 17:02:55 -121.504833 0.524153 BFGS: 51 17:02:55 -121.568415 0.406937 BFGS: 52 17:02:56 -121.614274 0.286534 BFGS: 53 17:02:56 -121.642009 0.163178 BFGS: 54 17:02:56 -121.651359 0.037712 BFGS: 55 17:02:56 -121.651400 0.037117 BFGS: 56 17:02:56 -121.653288 0.063279 BFGS: 57 17:02:56 -121.655478 0.097160 BFGS: 58 17:02:56 -121.658045 0.128142 BFGS: 59 17:02:56 -121.662271 0.154704 BFGS: 60 17:02:57 -121.669389 0.175988 BFGS: 61 17:02:57 -121.679788 0.194690 BFGS: 62 17:02:57 -121.693654 0.220052 BFGS: 63 17:02:57 -121.711051 0.263875 BFGS: 64 17:02:57 -121.732030 0.307714 BFGS: 65 17:02:57 -121.756581 0.350743 BFGS: 66 17:02:57 -121.784683 0.393954 BFGS: 67 17:02:57 -121.816309 0.438062 BFGS: 68 17:02:58 -121.851432 0.481967 BFGS: 69 17:02:58 -121.889994 0.525555 BFGS: 70 17:02:58 -121.931973 0.569614 BFGS: 71 17:02:58 -121.977332 0.614486 BFGS: 72 17:02:58 -122.026031 0.659696 BFGS: 73 17:02:58 -122.078042 0.704584 BFGS: 74 17:02:58 -122.133357 0.749988 BFGS: 75 17:02:58 -122.191955 0.795784 BFGS: 76 17:02:59 -122.253824 0.841952 BFGS: 77 17:02:59 -122.318966 0.888532 BFGS: 78 17:02:59 -122.387381 0.935508 BFGS: 79 17:02:59 -122.459084 0.982881 BFGS: 80 17:02:59 -122.534115 1.030727 BFGS: 81 17:02:59 -122.612500 1.079048 BFGS: 82 17:02:59 -122.694282 1.127866 BFGS: 83 17:02:59 -122.779541 1.177749 BFGS: 84 17:02:59 -122.868360 1.228245 BFGS: 85 17:03:00 -122.960824 1.279277 BFGS: 86 17:03:00 -123.057065 1.330273 BFGS: 87 17:03:00 -123.157287 1.382139 BFGS: 88 17:03:00 -123.261677 1.434860 BFGS: 89 17:03:00 -123.370487 1.488502 BFGS: 90 17:03:00 -123.484082 1.544262 BFGS: 91 17:03:00 -123.602795 1.600289 BFGS: 92 17:03:00 -123.727235 1.657507 BFGS: 93 17:03:01 -123.858133 1.716056 BFGS: 94 17:03:01 -123.996523 1.776336 BFGS: 95 17:03:01 -124.143735 1.838657 BFGS: 96 17:03:01 -124.301668 1.903576 BFGS: 97 17:03:01 -124.473093 1.971943 BFGS: 98 17:03:01 -124.662018 2.043301 BFGS: 99 17:03:01 -124.874911 2.118912 BFGS: 100 17:03:01 -125.121992 2.202395 BFGS: 101 17:03:02 -125.420307 2.292324 BFGS: 102 17:03:02 -125.797677 2.388365 BFGS: 103 17:03:02 -126.300071 2.496240 BFGS: 104 17:03:02 -127.000933 3.099002 BFGS: 105 17:03:02 -127.810119 3.751110 BFGS: 106 17:03:02 -128.704768 4.370094 BFGS: 107 17:03:02 -129.677653 4.930266 BFGS: 108 17:03:03 -130.718340 5.416531 BFGS: 109 17:03:03 -131.815156 5.823642 BFGS: 110 17:03:03 -132.956585 6.153822 BFGS: 111 17:03:03 -134.132230 6.413087 BFGS: 112 17:03:03 -135.332937 6.608156 BFGS: 113 17:03:03 -136.550320 6.750480 BFGS: 114 17:03:03 -137.775424 6.825264 BFGS: 115 17:03:03 -139.005297 6.843653 BFGS: 116 17:03:04 -140.185103 6.722154 BFGS: 117 17:03:04 -141.370316 6.588838 BFGS: 118 17:03:04 -142.521965 6.377274 BFGS: 119 17:03:04 -143.628785 6.090909 BFGS: 120 17:03:04 -144.685988 5.735313 BFGS: 121 17:03:04 -145.692715 5.317873 BFGS: 122 17:03:04 -146.648926 4.850918 BFGS: 123 17:03:04 -147.557564 4.338239 BFGS: 124 17:03:04 -148.423112 3.794561 BFGS: 125 17:03:04 -149.251987 3.231385 BFGS: 126 17:03:04 -149.898276 2.773750 BFGS: 127 17:03:05 -150.419376 2.655812 BFGS: 128 17:03:05 -150.857776 2.670647 BFGS: 129 17:03:05 -151.239856 2.686776 BFGS: 130 17:03:05 -151.582389 2.704826 BFGS: 131 17:03:05 -151.896124 2.720710 BFGS: 132 17:03:05 -152.188433 2.736217 BFGS: 133 17:03:05 -152.464426 2.751891 BFGS: 134 17:03:05 -152.727798 2.767536 BFGS: 135 17:03:05 -152.981467 2.789376 BFGS: 136 17:03:05 -153.227683 2.805230 BFGS: 137 17:03:05 -153.467849 2.821450 BFGS: 138 17:03:05 -153.703228 2.838099 BFGS: 139 17:03:05 -153.934885 2.855293 BFGS: 140 17:03:05 -154.163695 2.873176 BFGS: 141 17:03:05 -154.390381 2.890779 BFGS: 142 17:03:05 -154.615579 2.908589 BFGS: 143 17:03:05 -154.839863 2.927602 BFGS: 144 17:03:06 -155.063790 2.946875 BFGS: 145 17:03:06 -155.287696 2.965098 BFGS: 146 17:03:06 -155.511718 2.983378 BFGS: 147 17:03:06 -155.736049 3.001869 BFGS: 148 17:03:06 -155.961055 3.023007 BFGS: 149 17:03:06 -156.186589 3.043201 BFGS: 150 17:03:06 -156.412866 3.063510 BFGS: 151 17:03:06 -156.640055 3.084519 BFGS: 152 17:03:06 -156.868365 3.106283 BFGS: 153 17:03:06 -157.098040 3.129018 BFGS: 154 17:03:06 -157.329408 3.153600 BFGS: 155 17:03:06 -157.562944 3.180294 BFGS: 156 17:03:06 -157.799044 3.205877 BFGS: 157 17:03:06 -158.038149 3.233099 BFGS: 158 17:03:06 -158.281238 3.269426 BFGS: 159 17:03:06 -158.529034 3.300372 BFGS: 160 17:03:06 -158.782882 3.332533 BFGS: 161 17:03:06 -159.044398 3.365850 BFGS: 162 17:03:06 -159.316193 3.402706 BFGS: 163 17:03:06 -159.602453 3.442395 BFGS: 164 17:03:06 -159.909565 3.485911 BFGS: 165 17:03:06 -160.248247 3.532676 BFGS: 166 17:03:06 -160.636725 3.684678 BFGS: 167 17:03:06 -161.098662 4.153696 BFGS: 168 17:03:06 -161.666962 4.729169 BFGS: 169 17:03:06 -162.331001 5.344214 BFGS: 170 17:03:06 -163.026386 5.892740 BFGS: 171 17:03:06 -163.761273 6.361727 BFGS: 172 17:03:07 -164.542868 6.747213 BFGS: 173 17:03:07 -165.379709 7.050742 BFGS: 174 17:03:07 -166.282524 7.276408 BFGS: 175 17:03:07 -167.264810 7.430162 BFGS: 176 17:03:07 -168.344466 7.513136 BFGS: 177 17:03:07 -169.533960 7.529787 BFGS: 178 17:03:07 -170.753208 7.491421 BFGS: 179 17:03:07 -172.004627 7.416947 BFGS: 180 17:03:07 -173.284553 7.324017 BFGS: 181 17:03:07 -174.591302 7.227138 BFGS: 182 17:03:07 -175.925038 7.142959 BFGS: 183 17:03:07 -177.286058 7.062553 BFGS: 184 17:03:07 -178.671444 7.097109 BFGS: 185 17:03:07 -180.081907 7.132227 BFGS: 186 17:03:07 -181.519636 7.121097 BFGS: 187 17:03:07 -182.991257 7.071576 BFGS: 188 17:03:07 -184.507822 7.004432 BFGS: 189 17:03:07 -186.086135 6.895054 BFGS: 190 17:03:07 -187.751429 6.764257 BFGS: 191 17:03:07 -189.530504 6.612480 BFGS: 192 17:03:07 -191.394885 6.436928 BFGS: 193 17:03:07 -193.380067 6.209826 BFGS: 194 17:03:07 -194.921706 5.909919 BFGS: 195 17:03:07 -197.049058 5.734833 BFGS: 196 17:03:07 -198.785168 6.367225 BFGS: 197 17:03:08 -200.841284 7.025537 BFGS: 198 17:03:08 -202.704803 7.557329 BFGS: 199 17:03:08 -204.561630 8.003123 BFGS: 200 17:03:08 -206.073616 8.298657 BFGS: 201 17:03:08 -207.364623 8.498534 BFGS: 202 17:03:08 -208.513227 8.636136 BFGS: 203 17:03:08 -209.565387 8.731100 BFGS: 204 17:03:08 -210.553386 8.795561 BFGS: 205 17:03:08 -211.496643 8.836979 BFGS: 206 17:03:08 -212.408366 8.860219 BFGS: 207 17:03:08 -213.297946 8.868579 BFGS: 208 17:03:08 -214.172567 8.864353 BFGS: 209 17:03:08 -215.037360 8.849251 BFGS: 210 17:03:08 -215.897451 8.824489 BFGS: 211 17:03:08 -216.757114 8.791012 BFGS: 212 17:03:08 -217.619793 8.749561 BFGS: 213 17:03:08 -218.488816 8.700674 BFGS: 214 17:03:08 -219.366207 8.644808 BFGS: 215 17:03:08 -220.253343 8.582201 BFGS: 216 17:03:08 -221.253062 8.510071 BFGS: 217 17:03:08 -222.683636 8.401433 BFGS: 218 17:03:08 -224.224574 8.218309 BFGS: 219 17:03:08 -225.911357 7.936477 BFGS: 220 17:03:08 -227.370800 7.603891 BFGS: 221 17:03:08 -228.981926 7.188870 BFGS: 222 17:03:08 -230.770894 6.689604 BFGS: 223 17:03:08 -232.276689 6.583134 BFGS: 224 17:03:09 -233.541769 6.682063 BFGS: 225 17:03:09 -234.664169 6.756200 BFGS: 226 17:03:09 -235.688924 6.812372 BFGS: 227 17:03:09 -236.641339 6.854177 BFGS: 228 17:03:09 -237.536647 6.883958 BFGS: 229 17:03:09 -238.372881 6.904615 BFGS: 230 17:03:09 -239.182157 6.914909 BFGS: 231 17:03:09 -239.957357 6.918367 BFGS: 232 17:03:09 -240.704931 6.916128 BFGS: 233 17:03:09 -241.428988 6.907269 BFGS: 234 17:03:09 -242.131432 6.894332 BFGS: 235 17:03:09 -242.820899 6.875255 BFGS: 236 17:03:09 -243.497694 6.854313 BFGS: 237 17:03:09 -244.165447 6.826673 BFGS: 238 17:03:09 -244.826959 6.795033 BFGS: 239 17:03:09 -245.482709 6.759928 BFGS: 240 17:03:09 -246.138295 6.719276 BFGS: 241 17:03:09 -246.789615 6.674866 BFGS: 242 17:03:09 -247.439673 6.624979 BFGS: 243 17:03:09 -248.086523 6.570369 BFGS: 244 17:03:09 -248.728636 6.512104 BFGS: 245 17:03:09 -249.367680 6.447409 BFGS: 246 17:03:09 -250.000250 6.377983 BFGS: 247 17:03:09 -250.619474 6.308043 BFGS: 248 17:03:10 -251.238181 6.229635 BFGS: 249 17:03:10 -251.853100 6.146126 BFGS: 250 17:03:10 -252.457515 6.059652 BFGS: 251 17:03:10 -253.062407 5.963542 BFGS: 252 17:03:10 -253.662422 5.863631 BFGS: 253 17:03:10 -254.255765 5.822723 BFGS: 254 17:03:10 -254.842808 5.817444 BFGS: 255 17:03:10 -255.422484 5.810500 BFGS: 256 17:03:10 -255.994142 5.797455 BFGS: 257 17:03:10 -256.567594 5.781739 BFGS: 258 17:03:10 -257.138948 5.764658 BFGS: 259 17:03:10 -257.707359 5.741815 BFGS: 260 17:03:10 -258.274604 5.715150 BFGS: 261 17:03:10 -258.841693 5.688201 BFGS: 262 17:03:10 -259.402312 5.653943 BFGS: 263 17:03:10 -259.966848 5.614680 BFGS: 264 17:03:10 -260.531268 5.573125 BFGS: 265 17:03:10 -261.090125 5.529646 BFGS: 266 17:03:10 -261.644450 5.477590 BFGS: 267 17:03:10 -262.199940 5.420600 BFGS: 268 17:03:10 -262.753901 5.369990 BFGS: 269 17:03:10 -263.299639 5.515324 BFGS: 270 17:03:10 -263.838714 5.692005 BFGS: 271 17:03:10 -264.372794 5.860681 BFGS: 272 17:03:10 -264.899250 6.020965 BFGS: 273 17:03:11 -265.416097 6.172088 BFGS: 274 17:03:11 -265.931063 6.314589 BFGS: 275 17:03:11 -266.436106 6.447736 BFGS: 276 17:03:11 -266.933909 6.571814 BFGS: 277 17:03:11 -267.425109 6.693516 BFGS: 278 17:03:11 -267.903332 6.799848 BFGS: 279 17:03:11 -268.377734 6.898151 BFGS: 280 17:03:11 -268.833180 6.988853 BFGS: 281 17:03:11 -269.292919 7.072120 BFGS: 282 17:03:11 -269.744797 7.148280 BFGS: 283 17:03:11 -270.190496 7.215438 BFGS: 284 17:03:11 -270.627250 7.283221 BFGS: 285 17:03:11 -271.056812 7.351710 BFGS: 286 17:03:11 -271.475088 7.403007 BFGS: 287 17:03:11 -271.893949 7.448588 BFGS: 288 17:03:11 -272.304371 7.489254 BFGS: 289 17:03:11 -272.712939 7.524651 BFGS: 290 17:03:11 -273.112867 7.555689 BFGS: 291 17:03:11 -273.508278 7.582259 BFGS: 292 17:03:11 -273.896409 7.604801 BFGS: 293 17:03:11 -274.284508 7.623020 BFGS: 294 17:03:11 -274.664182 7.637849 BFGS: 295 17:03:12 -275.045063 7.648165 BFGS: 296 17:03:12 -275.418357 7.655718 BFGS: 297 17:03:12 -275.792309 7.659737 BFGS: 298 17:03:12 -276.160698 7.660914 BFGS: 299 17:03:12 -276.531637 7.659526 BFGS: 300 17:03:12 -276.900511 7.655867 BFGS: 301 17:03:12 -277.270937 7.649688 BFGS: 302 17:03:12 -277.642833 7.641178 BFGS: 303 17:03:12 -278.016281 7.630430 BFGS: 304 17:03:12 -278.390310 7.617675 BFGS: 305 17:03:12 -278.772758 7.601409 BFGS: 306 17:03:12 -279.150112 7.583574 BFGS: 307 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9789 17:12:29 -388.817557 0.003362 BFGS: 9790 17:12:29 -388.817557 0.003362 BFGS: 9791 17:12:29 -388.817557 0.003362 BFGS: 9792 17:12:29 -388.817557 0.003362 BFGS: 9793 17:12:29 -388.817557 0.003362 BFGS: 9794 17:12:29 -388.817557 0.003362 BFGS: 9795 17:12:29 -388.817557 0.003362 BFGS: 9796 17:12:29 -388.817557 0.003362 BFGS: 9797 17:12:29 -388.817557 0.003362 BFGS: 9798 17:12:29 -388.817557 0.003362 BFGS: 9799 17:12:29 -388.817557 0.003362 BFGS: 9800 17:12:29 -388.817557 0.003362 BFGS: 9801 17:12:29 -388.817557 0.003362 BFGS: 9802 17:12:30 -388.817557 0.003362 BFGS: 9803 17:12:30 -388.817557 0.003362 BFGS: 9804 17:12:30 -388.817557 0.003362 BFGS: 9805 17:12:30 -388.817557 0.003362 BFGS: 9806 17:12:30 -388.817557 0.003362 BFGS: 9807 17:12:30 -388.817557 0.003362 BFGS: 9808 17:12:30 -388.817557 0.003362 BFGS: 9809 17:12:30 -388.817557 0.003362 BFGS: 9810 17:12:30 -388.817557 0.003362 BFGS: 9811 17:12:30 -388.817557 0.003362 BFGS: 9812 17:12:30 -388.817557 0.003362 BFGS: 9813 17:12:30 -388.817557 0.003362 BFGS: 9814 17:12:30 -388.817557 0.003362 BFGS: 9815 17:12:30 -388.817557 0.003362 BFGS: 9816 17:12:30 -388.817557 0.003362 BFGS: 9817 17:12:30 -388.817557 0.003362 BFGS: 9818 17:12:30 -388.817557 0.003362 BFGS: 9819 17:12:30 -388.817557 0.003362 BFGS: 9820 17:12:30 -388.817557 0.003362 BFGS: 9821 17:12:30 -388.817557 0.003362 BFGS: 9822 17:12:30 -388.817557 0.003362 BFGS: 9823 17:12:31 -388.817557 0.003362 BFGS: 9824 17:12:31 -388.817557 0.003362 BFGS: 9825 17:12:31 -388.817557 0.003362 BFGS: 9826 17:12:31 -388.817557 0.003362 BFGS: 9827 17:12:31 -388.817557 0.003362 BFGS: 9828 17:12:31 -388.817557 0.003362 BFGS: 9829 17:12:31 -388.817557 0.003362 BFGS: 9830 17:12:31 -388.817557 0.003362 BFGS: 9831 17:12:31 -388.817557 0.003362 BFGS: 9832 17:12:31 -388.817557 0.003362 BFGS: 9833 17:12:31 -388.817557 0.003362 BFGS: 9834 17:12:31 -388.817557 0.003362 BFGS: 9835 17:12:31 -388.817557 0.003362 BFGS: 9836 17:12:31 -388.817557 0.003362 BFGS: 9837 17:12:31 -388.817557 0.003362 BFGS: 9838 17:12:31 -388.817557 0.003362 BFGS: 9839 17:12:31 -388.817557 0.003362 BFGS: 9840 17:12:31 -388.817557 0.003362 BFGS: 9841 17:12:31 -388.817557 0.003362 BFGS: 9842 17:12:31 -388.817557 0.003362 BFGS: 9843 17:12:31 -388.817557 0.003362 BFGS: 9844 17:12:31 -388.817557 0.003362 BFGS: 9845 17:12:32 -388.817557 0.003362 BFGS: 9846 17:12:32 -388.817557 0.003362 BFGS: 9847 17:12:32 -388.817557 0.003362 BFGS: 9848 17:12:32 -388.817557 0.003362 BFGS: 9849 17:12:32 -388.817557 0.003362 BFGS: 9850 17:12:32 -388.817557 0.003362 BFGS: 9851 17:12:32 -388.817557 0.003362 BFGS: 9852 17:12:32 -388.817557 0.003362 BFGS: 9853 17:12:32 -388.817557 0.003362 BFGS: 9854 17:12:32 -388.817557 0.003362 BFGS: 9855 17:12:32 -388.817557 0.003362 BFGS: 9856 17:12:32 -388.817557 0.003362 BFGS: 9857 17:12:32 -388.817557 0.003362 BFGS: 9858 17:12:32 -388.817557 0.003362 BFGS: 9859 17:12:32 -388.817557 0.003362 BFGS: 9860 17:12:32 -388.817557 0.003362 BFGS: 9861 17:12:32 -388.817557 0.003362 BFGS: 9862 17:12:32 -388.817557 0.003362 BFGS: 9863 17:12:32 -388.817557 0.003362 BFGS: 9864 17:12:32 -388.817557 0.003362 BFGS: 9865 17:12:32 -388.817557 0.003362 BFGS: 9866 17:12:33 -388.817557 0.003362 BFGS: 9867 17:12:33 -388.817557 0.003362 BFGS: 9868 17:12:33 -388.817557 0.003362 BFGS: 9869 17:12:33 -388.817557 0.003362 BFGS: 9870 17:12:33 -388.817557 0.003362 BFGS: 9871 17:12:33 -388.817557 0.003362 BFGS: 9872 17:12:33 -388.817557 0.003362 BFGS: 9873 17:12:33 -388.817557 0.003362 BFGS: 9874 17:12:33 -388.817557 0.003362 BFGS: 9875 17:12:33 -388.817557 0.003362 BFGS: 9876 17:12:33 -388.817557 0.003362 BFGS: 9877 17:12:33 -388.817557 0.003362 BFGS: 9878 17:12:33 -388.817557 0.003362 BFGS: 9879 17:12:33 -388.817557 0.003362 BFGS: 9880 17:12:33 -388.817557 0.003362 BFGS: 9881 17:12:33 -388.817557 0.003362 BFGS: 9882 17:12:33 -388.817557 0.003362 BFGS: 9883 17:12:33 -388.817557 0.003362 BFGS: 9884 17:12:33 -388.817557 0.003362 BFGS: 9885 17:12:33 -388.817557 0.003362 BFGS: 9886 17:12:33 -388.817557 0.003362 BFGS: 9887 17:12:33 -388.817557 0.003362 BFGS: 9888 17:12:34 -388.817557 0.003362 BFGS: 9889 17:12:34 -388.817557 0.003362 BFGS: 9890 17:12:34 -388.817557 0.003362 BFGS: 9891 17:12:34 -388.817557 0.003362 BFGS: 9892 17:12:34 -388.817557 0.003362 BFGS: 9893 17:12:34 -388.817557 0.003362 BFGS: 9894 17:12:34 -388.817557 0.003362 BFGS: 9895 17:12:34 -388.817557 0.003362 BFGS: 9896 17:12:34 -388.817557 0.003362 BFGS: 9897 17:12:34 -388.817557 0.003362 BFGS: 9898 17:12:34 -388.817557 0.003362 BFGS: 9899 17:12:34 -388.817557 0.003362 BFGS: 9900 17:12:34 -388.817557 0.003362 BFGS: 9901 17:12:34 -388.817557 0.003362 BFGS: 9902 17:12:34 -388.817557 0.003362 BFGS: 9903 17:12:34 -388.817557 0.003362 BFGS: 9904 17:12:34 -388.817557 0.003362 BFGS: 9905 17:12:34 -388.817557 0.003362 BFGS: 9906 17:12:34 -388.817557 0.003362 BFGS: 9907 17:12:34 -388.817557 0.003362 BFGS: 9908 17:12:34 -388.817557 0.003362 BFGS: 9909 17:12:35 -388.817557 0.003362 BFGS: 9910 17:12:35 -388.817557 0.003362 BFGS: 9911 17:12:35 -388.817557 0.003362 BFGS: 9912 17:12:35 -388.817557 0.003362 BFGS: 9913 17:12:35 -388.817557 0.003362 BFGS: 9914 17:12:35 -388.817557 0.003362 BFGS: 9915 17:12:35 -388.817557 0.003362 BFGS: 9916 17:12:35 -388.817557 0.003362 BFGS: 9917 17:12:35 -388.817557 0.003362 BFGS: 9918 17:12:35 -388.817557 0.003362 BFGS: 9919 17:12:35 -388.817557 0.003362 BFGS: 9920 17:12:35 -388.817557 0.003362 BFGS: 9921 17:12:35 -388.817557 0.003362 BFGS: 9922 17:12:35 -388.817557 0.003362 BFGS: 9923 17:12:35 -388.817557 0.003362 BFGS: 9924 17:12:35 -388.817557 0.003362 BFGS: 9925 17:12:35 -388.817557 0.003362 BFGS: 9926 17:12:35 -388.817557 0.003362 BFGS: 9927 17:12:35 -388.817557 0.003362 BFGS: 9928 17:12:35 -388.817557 0.003362 BFGS: 9929 17:12:35 -388.817557 0.003362 BFGS: 9930 17:12:35 -388.817557 0.003362 BFGS: 9931 17:12:36 -388.817557 0.003362 BFGS: 9932 17:12:36 -388.817557 0.003362 BFGS: 9933 17:12:36 -388.817557 0.003362 BFGS: 9934 17:12:36 -388.817557 0.003362 BFGS: 9935 17:12:36 -388.817557 0.003362 BFGS: 9936 17:12:36 -388.817557 0.003362 BFGS: 9937 17:12:36 -388.817557 0.003362 BFGS: 9938 17:12:36 -388.817557 0.003362 BFGS: 9939 17:12:36 -388.817557 0.003362 BFGS: 9940 17:12:36 -388.817557 0.003362 BFGS: 9941 17:12:36 -388.817557 0.003362 BFGS: 9942 17:12:36 -388.817557 0.003362 BFGS: 9943 17:12:36 -388.817557 0.003362 BFGS: 9944 17:12:36 -388.817557 0.003362 BFGS: 9945 17:12:36 -388.817557 0.003362 BFGS: 9946 17:12:36 -388.817557 0.003362 BFGS: 9947 17:12:36 -388.817557 0.003362 BFGS: 9948 17:12:36 -388.817557 0.003362 BFGS: 9949 17:12:36 -388.817557 0.003362 BFGS: 9950 17:12:36 -388.817557 0.003362 BFGS: 9951 17:12:36 -388.817557 0.003362 BFGS: 9952 17:12:36 -388.817557 0.003362 BFGS: 9953 17:12:37 -388.817557 0.003362 BFGS: 9954 17:12:37 -388.817557 0.003362 BFGS: 9955 17:12:37 -388.817557 0.003362 BFGS: 9956 17:12:37 -388.817557 0.003362 BFGS: 9957 17:12:37 -388.817557 0.003362 BFGS: 9958 17:12:37 -388.817557 0.003362 BFGS: 9959 17:12:37 -388.817557 0.003362 BFGS: 9960 17:12:37 -388.817557 0.003362 BFGS: 9961 17:12:37 -388.817557 0.003362 BFGS: 9962 17:12:37 -388.817557 0.003362 BFGS: 9963 17:12:37 -388.817557 0.003362 BFGS: 9964 17:12:37 -388.817557 0.003362 BFGS: 9965 17:12:37 -388.817557 0.003362 BFGS: 9966 17:12:37 -388.817557 0.003362 BFGS: 9967 17:12:37 -388.817557 0.003362 BFGS: 9968 17:12:37 -388.817557 0.003362 BFGS: 9969 17:12:37 -388.817557 0.003362 BFGS: 9970 17:12:37 -388.817557 0.003362 BFGS: 9971 17:12:37 -388.817557 0.003362 BFGS: 9972 17:12:37 -388.817557 0.003362 BFGS: 9973 17:12:37 -388.817557 0.003362 BFGS: 9974 17:12:38 -388.817557 0.003362 BFGS: 9975 17:12:38 -388.817557 0.003362 BFGS: 9976 17:12:38 -388.817557 0.003362 BFGS: 9977 17:12:38 -388.817557 0.003362 BFGS: 9978 17:12:38 -388.817557 0.003362 BFGS: 9979 17:12:38 -388.817557 0.003362 BFGS: 9980 17:12:38 -388.817557 0.003362 BFGS: 9981 17:12:38 -388.817557 0.003362 BFGS: 9982 17:12:38 -388.817557 0.003362 BFGS: 9983 17:12:38 -388.817557 0.003362 BFGS: 9984 17:12:38 -388.817557 0.003362 BFGS: 9985 17:12:38 -388.817557 0.003362 BFGS: 9986 17:12:38 -388.817557 0.003362 BFGS: 9987 17:12:38 -388.817557 0.003362 BFGS: 9988 17:12:38 -388.817557 0.003362 BFGS: 9989 17:12:38 -388.817557 0.003362 BFGS: 9990 17:12:38 -388.817557 0.003362 BFGS: 9991 17:12:38 -388.817557 0.003362 BFGS: 9992 17:12:38 -388.817557 0.003362 BFGS: 9993 17:12:38 -388.817557 0.003362 BFGS: 9994 17:12:38 -388.817557 0.003362 BFGS: 9995 17:12:38 -388.817557 0.003362 BFGS: 9996 17:12:39 -388.817557 0.003362 BFGS: 9997 17:12:39 -388.817557 0.003362 BFGS: 9998 17:12:39 -388.817557 0.003362 BFGS: 9999 17:12:39 -388.817557 0.003362 BFGS: 10000 17:12:39 -388.817557 0.003362 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0066568527953217655 eV/Angstrom Maximum stress component: 0.00013528715643678778 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', '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 2.42296922e-01] [0.00000000e+00 0.00000000e+00 3.94779446e-01] [7.47828418e-27 1.54341363e-26 5.47236904e-01] [0.00000000e+00 0.00000000e+00 7.00242657e-01] [1.50192841e-26 2.93820857e-26 9.38983925e-01] [0.00000000e+00 0.00000000e+00 8.85503825e-02] [3.33333333e-01 6.66666667e-01 9.60061533e-01] [3.33333333e-01 6.66666667e-01 7.19273552e-01] [3.33333333e-01 6.66666667e-01 5.67433807e-01] [3.33333333e-01 6.66666667e-01 4.15195481e-01] [3.33333333e-01 6.66666667e-01 2.63198400e-01] [3.33333333e-01 6.66666667e-01 1.13370911e-01] [6.66666667e-01 3.33333333e-01 3.74368790e-01] [6.66666667e-01 3.33333333e-01 9.81068641e-01] [6.66666667e-01 3.33333333e-01 8.29723258e-01] [6.66666667e-01 3.33333333e-01 6.79259930e-01] [6.66666667e-01 3.33333333e-01 5.26763453e-01] [6.66666667e-01 3.33333333e-01 2.21579927e-01] [1.91619733e-28 3.92099236e-28 1.27697828e-02] [2.14796066e-26 4.21598764e-26 8.58555417e-01] [5.39088387e-27 1.13940995e-26 6.23651087e-01] [4.15256864e-27 9.00253439e-27 4.71002825e-01] [0.00000000e+00 0.00000000e+00 3.18548573e-01] [0.00000000e+00 0.00000000e+00 1.65690044e-01] [3.33333333e-01 6.66666667e-01 8.82074744e-01] [3.33333333e-01 6.66666667e-01 6.45377791e-01] [3.33333333e-01 6.66666667e-01 4.93350242e-01] [3.33333333e-01 6.66666667e-01 3.41127012e-01] [3.33333333e-01 6.66666667e-01 1.89536413e-01] [3.33333333e-01 6.66666667e-01 3.84852412e-02] [6.66666667e-01 3.33333333e-01 1.39773915e-01] [6.66666667e-01 3.33333333e-01 2.95961374e-01] [6.66666667e-01 3.33333333e-01 4.48517709e-01] [6.66666667e-01 3.33333333e-01 6.00898172e-01] [6.66666667e-01 3.33333333e-01 7.54277589e-01] [6.66666667e-01 3.33333333e-01 9.07062790e-01]] cellpar = Cell([[3.4126802724432195, 1.834029940575978e-18, 3.1369064288273027e-16], [-1.7063401362216097, 2.9554678109298287, 1.557988419480615e-14], [4.161906484222216e-15, 2.664589846079826e-13, 28.206461096380078]]) forces = [[ 4.46536636e-19 2.85887487e-17 3.02630977e-03] [-5.80521532e-20 -3.71669038e-18 -3.93436471e-04] [ 7.99974757e-19 5.12170233e-17 5.42166360e-03] [-1.51822127e-19 -9.72015349e-18 -1.02894309e-03] [ 3.20823484e-19 2.05401780e-17 2.17431486e-03] [-7.79506138e-19 -4.99065548e-17 -5.28294176e-03] [-5.59094669e-20 -3.57950853e-18 -3.78914858e-04] [ 4.33700780e-20 2.77669549e-18 2.93931741e-04] [-1.28790223e-19 -8.24557497e-18 -8.72849117e-04] [-7.48300221e-19 -4.79086490e-17 -5.07145010e-03] [ 6.33250870e-21 4.05428100e-19 4.29172690e-05] [ 1.15737857e-19 7.40991949e-18 7.84389410e-04] [-5.72582256e-19 -3.66586052e-17 -3.88055791e-03] [ 4.95751846e-19 3.17396689e-17 3.35985569e-03] [-7.40039599e-19 -4.73797768e-17 -5.01546544e-03] [ 9.82228813e-19 6.28855293e-17 6.65685280e-03] [ 3.34871936e-19 2.14396062e-17 2.26952534e-03] [-1.47511139e-19 -9.44414983e-18 -9.99726263e-04] [ 8.00382160e-19 5.12431066e-17 5.42442468e-03] [ 1.86395114e-19 1.19336302e-17 1.26325436e-03] [-1.06275792e-19 -6.80412685e-18 -7.20262218e-04] [-4.32660851e-19 -2.77003752e-17 -2.93226950e-03] [ 2.42600518e-19 1.55320856e-17 1.64417488e-03] [-3.23009363e-19 -2.06801251e-17 -2.18912921e-03] [-1.65218804e-19 -1.05778530e-17 -1.11973630e-03] [-3.92341811e-19 -2.51190172e-17 -2.65901554e-03] [-1.66227624e-19 -1.06424410e-17 -1.12657337e-03] [-4.61773108e-19 -2.95642379e-17 -3.12957181e-03] [-4.38887708e-20 -2.80990391e-18 -2.97447074e-04] [ 4.63335610e-19 2.96642745e-17 3.14016135e-03] [-4.31139733e-19 -2.76029882e-17 -2.92196044e-03] [ 1.85664674e-19 1.18868650e-17 1.25830396e-03] [ 4.60038941e-19 2.94532108e-17 3.11781885e-03] [ 4.23741909e-19 2.71293551e-17 2.87182322e-03] [-1.61637279e-19 -1.03485519e-17 -1.09546326e-03] [-2.41100385e-19 -1.54360421e-17 -1.63400804e-03]] stress = [ 4.21718483e-05 4.21718483e-05 1.35287156e-04 -1.31213272e-18 3.16310809e-19 -1.55521902e-21] energy per atom = -10.800487701787329 =============================================== 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. Prototype label changed during relaxation: test template prototype is AB_hP36_156_6a6b6c_6a6b6c, while relaxed is AB_hP6_156_abc_abc. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4