element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7985', '13.078715', '0.10935711', '0.29685812', '0.48432723', '0.062525927', '0.25001392', '0.43749509', '0.046891375', '0.67185625', '0.23435609', '0.85935969', '0.42185691', '1.5212741e-05', '0.62501158', '0.18750278', '0.81252219', '0.37501053'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935711e-01] [0.0000000e+00 0.0000000e+00 2.9685812e-01] [0.0000000e+00 0.0000000e+00 4.8432723e-01] [3.3333333e-01 6.6666667e-01 4.6891375e-02] [3.3333333e-01 6.6666667e-01 6.7185625e-01] [3.3333333e-01 6.6666667e-01 2.3435609e-01] [3.3333333e-01 6.6666667e-01 8.5935969e-01] [3.3333333e-01 6.6666667e-01 4.2185691e-01] [0.0000000e+00 0.0000000e+00 6.2525927e-02] [0.0000000e+00 0.0000000e+00 2.5001392e-01] [0.0000000e+00 0.0000000e+00 4.3749509e-01] [3.3333333e-01 6.6666667e-01 1.5212741e-05] [3.3333333e-01 6.6666667e-01 6.2501158e-01] [3.3333333e-01 6.6666667e-01 1.8750278e-01] [3.3333333e-01 6.6666667e-01 8.1252219e-01] [3.3333333e-01 6.6666667e-01 3.7501053e-01]] spacegroup = 186 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 49.6795]] ========================================= Step Time Energy fmax BFGS: 0 11:46:45 -92.879527 3.222485 BFGS: 1 11:46:45 -93.321580 3.207174 BFGS: 2 11:46:46 -93.799132 3.189228 BFGS: 3 11:46:46 -94.273831 3.169894 BFGS: 4 11:46:46 -94.745488 3.149142 BFGS: 5 11:46:46 -95.213902 3.126941 BFGS: 6 11:46:46 -95.678863 3.103254 BFGS: 7 11:46:47 -96.140156 3.078040 BFGS: 8 11:46:47 -96.597552 3.051257 BFGS: 9 11:46:47 -97.050819 3.022859 BFGS: 10 11:46:47 -97.500351 3.000576 BFGS: 11 11:46:47 -97.948886 2.984046 BFGS: 12 11:46:47 -98.392184 2.950695 BFGS: 13 11:46:47 -98.830444 2.917013 BFGS: 14 11:46:48 -99.263266 2.880146 BFGS: 15 11:46:48 -99.690407 2.841299 BFGS: 16 11:46:48 -100.111579 2.800429 BFGS: 17 11:46:48 -100.526482 2.757482 BFGS: 18 11:46:48 -100.934808 2.712403 BFGS: 19 11:46:48 -101.336236 2.665129 BFGS: 20 11:46:48 -101.730433 2.615594 BFGS: 21 11:46:48 -102.117058 2.563730 BFGS: 22 11:46:49 -102.495758 2.509465 BFGS: 23 11:46:49 -102.866168 2.452726 BFGS: 24 11:46:49 -103.227914 2.393435 BFGS: 25 11:46:49 -103.580619 2.331722 BFGS: 26 11:46:49 -103.923879 2.267094 BFGS: 27 11:46:49 -104.257278 2.199673 BFGS: 28 11:46:49 -104.580391 2.129372 BFGS: 29 11:46:49 -104.892781 2.056104 BFGS: 30 11:46:49 -105.193998 1.979776 BFGS: 31 11:46:50 -105.483577 1.900295 BFGS: 32 11:46:50 -105.761041 1.817566 BFGS: 33 11:46:50 -106.025915 1.732279 BFGS: 34 11:46:50 -106.277782 1.642856 BFGS: 35 11:46:50 -106.516004 1.549815 BFGS: 36 11:46:50 -106.740046 1.453094 BFGS: 37 11:46:50 -106.949355 1.352595 BFGS: 38 11:46:50 -107.143358 1.248209 BFGS: 39 11:46:50 -107.321467 1.139820 BFGS: 40 11:46:50 -107.483074 1.027308 BFGS: 41 11:46:50 -107.627555 0.910549 BFGS: 42 11:46:50 -107.754266 0.789443 BFGS: 43 11:46:50 -107.862622 0.664288 BFGS: 44 11:46:50 -107.951905 0.534175 BFGS: 45 11:46:50 -108.021372 0.399138 BFGS: 46 11:46:50 -108.070305 0.259205 BFGS: 47 11:46:50 -108.097967 0.114249 BFGS: 48 11:46:50 -108.104300 0.005021 BFGS: 49 11:46:50 -108.104311 0.004910 BFGS: 50 11:46:51 -108.104318 0.004727 BFGS: 51 11:46:51 -108.104347 0.006377 BFGS: 52 11:46:51 -108.104373 0.007008 BFGS: 53 11:46:51 -108.104391 0.005658 BFGS: 54 11:46:51 -108.104398 0.005916 BFGS: 55 11:46:51 -108.104404 0.005431 BFGS: 56 11:46:51 -108.104415 0.004939 BFGS: 57 11:46:52 -108.104429 0.006011 BFGS: 58 11:46:52 -108.104443 0.005205 BFGS: 59 11:46:52 -108.104451 0.004804 BFGS: 60 11:46:52 -108.104457 0.006909 BFGS: 61 11:46:52 -108.104465 0.009071 BFGS: 62 11:46:52 -108.104476 0.011154 BFGS: 63 11:46:52 -108.104490 0.012037 BFGS: 64 11:46:52 -108.104500 0.011467 BFGS: 65 11:46:52 -108.104510 0.010557 BFGS: 66 11:46:53 -108.104533 0.012597 BFGS: 67 11:46:53 -108.104647 0.032691 BFGS: 68 11:46:53 -108.105012 0.081234 BFGS: 69 11:46:53 -108.105843 0.129906 BFGS: 70 11:46:53 -108.107694 0.177004 BFGS: 71 11:46:53 -108.111156 0.221990 BFGS: 72 11:46:53 -108.116584 0.266152 BFGS: 73 11:46:53 -108.124419 0.308952 BFGS: 74 11:46:53 -108.135060 0.350545 BFGS: 75 11:46:53 -108.148941 0.390858 BFGS: 76 11:46:53 -108.166500 0.429835 BFGS: 77 11:46:53 -108.188186 0.467433 BFGS: 78 11:46:53 -108.214466 0.503609 BFGS: 79 11:46:53 -108.245841 0.538327 BFGS: 80 11:46:53 -108.282864 0.571517 BFGS: 81 11:46:53 -108.326053 0.603114 BFGS: 82 11:46:54 -108.376415 0.632315 BFGS: 83 11:46:54 -108.434645 0.661220 BFGS: 84 11:46:54 -108.501479 0.688197 BFGS: 85 11:46:54 -108.578027 0.713690 BFGS: 86 11:46:54 -108.665593 0.773960 BFGS: 87 11:46:54 -108.765707 0.862469 BFGS: 88 11:46:54 -108.880195 0.957757 BFGS: 89 11:46:54 -109.011274 1.062053 BFGS: 90 11:46:54 -109.161558 1.172417 BFGS: 91 11:46:54 -109.334448 1.289960 BFGS: 92 11:46:54 -109.532575 1.415868 BFGS: 93 11:46:54 -109.761280 1.548125 BFGS: 94 11:46:54 -110.023872 1.686104 BFGS: 95 11:46:54 -110.328016 1.829326 BFGS: 96 11:46:54 -110.681256 1.974566 BFGS: 97 11:46:55 -111.094197 2.287336 BFGS: 98 11:46:55 -111.581547 2.717014 BFGS: 99 11:46:55 -112.165283 3.188919 BFGS: 100 11:46:55 -112.880381 3.671108 BFGS: 101 11:46:55 -113.671035 4.049053 BFGS: 102 11:46:55 -114.534504 4.257657 BFGS: 103 11:46:55 -115.474310 4.187359 BFGS: 104 11:46:55 -116.260043 3.322692 BFGS: 105 11:46:55 -116.746564 3.583157 BFGS: 106 11:46:55 -117.088248 3.730211 BFGS: 107 11:46:55 -117.378119 3.838982 BFGS: 108 11:46:55 -117.649281 3.932077 BFGS: 109 11:46:55 -117.912734 4.017528 BFGS: 110 11:46:55 -118.176447 4.099751 BFGS: 111 11:46:55 -118.442095 4.180959 BFGS: 112 11:46:55 -118.710939 4.262812 BFGS: 113 11:46:56 -118.984688 4.347049 BFGS: 114 11:46:56 -119.265773 4.435625 BFGS: 115 11:46:56 -119.557484 4.530890 BFGS: 116 11:46:56 -119.864194 4.635659 BFGS: 117 11:46:56 -120.190293 4.752682 BFGS: 118 11:46:56 -120.544135 4.886149 BFGS: 119 11:46:56 -120.933066 5.039221 BFGS: 120 11:46:56 -121.366046 5.213899 BFGS: 121 11:46:56 -121.849525 5.407322 BFGS: 122 11:46:56 -122.380902 5.611245 BFGS: 123 11:46:56 -122.955112 5.800598 BFGS: 124 11:46:56 -123.548276 5.948039 BFGS: 125 11:46:56 -124.140405 6.038057 BFGS: 126 11:46:56 -124.733361 6.071639 BFGS: 127 11:46:56 -125.325550 6.056640 BFGS: 128 11:46:56 -125.919442 6.409968 BFGS: 129 11:46:57 -126.529753 7.035771 BFGS: 130 11:46:57 -127.175628 7.758562 BFGS: 131 11:46:57 -127.882989 8.555266 BFGS: 132 11:46:57 -128.667605 9.465183 BFGS: 133 11:46:57 -129.480920 10.294819 BFGS: 134 11:46:57 -130.346811 11.190801 BFGS: 135 11:46:57 -131.292064 11.836256 BFGS: 136 11:46:57 -132.338356 12.805044 BFGS: 137 11:46:57 -133.498063 12.817619 BFGS: 138 11:46:58 -134.272587 16.358794 BFGS: 139 11:46:58 -135.869733 14.938326 BFGS: 140 11:46:58 -137.390592 13.822346 BFGS: 141 11:46:58 -138.749645 13.642915 BFGS: 142 11:46:58 -140.229147 13.856142 BFGS: 143 11:46:58 -141.745821 14.035899 BFGS: 144 11:46:58 -143.293093 14.133256 BFGS: 145 11:46:58 -144.727994 14.165713 BFGS: 146 11:46:59 -145.981923 14.151651 BFGS: 147 11:46:59 -147.117093 14.103702 BFGS: 148 11:46:59 -148.168142 14.031070 BFGS: 149 11:46:59 -149.157280 13.938939 BFGS: 150 11:46:59 -150.100251 13.831952 BFGS: 151 11:46:59 -151.008773 13.711522 BFGS: 152 11:46:59 -151.891608 13.579684 BFGS: 153 11:46:59 -152.756761 13.438473 BFGS: 154 11:46:59 -153.612090 13.286405 BFGS: 155 11:46:59 -154.457008 13.127819 BFGS: 156 11:46:59 -155.306961 12.973185 BFGS: 157 11:46:59 -156.172719 12.803986 BFGS: 158 11:46:59 -157.067338 12.626534 BFGS: 159 11:47:00 -157.995199 12.430050 BFGS: 160 11:47:00 -158.968281 12.215395 BFGS: 161 11:47:00 -160.001182 11.992532 BFGS: 162 11:47:00 -161.120089 11.730975 BFGS: 163 11:47:00 -162.349643 11.427986 BFGS: 164 11:47:00 -163.726887 11.073726 BFGS: 165 11:47:00 -165.150302 10.684125 BFGS: 166 11:47:00 -166.553413 10.267750 BFGS: 167 11:47:00 -167.938831 9.815083 BFGS: 168 11:47:01 -169.314652 9.316504 BFGS: 169 11:47:01 -170.688058 8.769392 BFGS: 170 11:47:01 -172.067770 8.167479 BFGS: 171 11:47:01 -173.463205 7.712816 BFGS: 172 11:47:01 -174.881251 7.916170 BFGS: 173 11:47:01 -176.329117 8.002059 BFGS: 174 11:47:01 -177.679564 7.953957 BFGS: 175 11:47:01 -178.949346 7.778360 BFGS: 176 11:47:01 -180.159342 7.478951 BFGS: 177 11:47:02 -181.332351 7.060988 BFGS: 178 11:47:02 -182.491456 6.531663 BFGS: 179 11:47:02 -183.655297 5.895989 BFGS: 180 11:47:02 -184.834667 5.165544 BFGS: 181 11:47:02 -186.035065 4.353972 BFGS: 182 11:47:02 -187.254954 4.055365 BFGS: 183 11:47:02 -188.495017 4.093969 BFGS: 184 11:47:02 -189.749697 4.142961 BFGS: 185 11:47:02 -190.820563 4.200242 BFGS: 186 11:47:03 -191.638362 4.246330 BFGS: 187 11:47:03 -192.316137 4.281539 BFGS: 188 11:47:03 -192.910637 4.306667 BFGS: 189 11:47:03 -193.453134 4.319813 BFGS: 190 11:47:03 -193.961672 4.323334 BFGS: 191 11:47:03 -194.447723 4.319235 BFGS: 192 11:47:04 -194.918788 4.330071 BFGS: 193 11:47:04 -195.381060 4.315990 BFGS: 194 11:47:04 -195.839809 4.299103 BFGS: 195 11:47:04 -196.298664 4.278018 BFGS: 196 11:47:04 -196.756937 4.255221 BFGS: 197 11:47:04 -197.213560 4.237823 BFGS: 198 11:47:05 -197.669781 4.205999 BFGS: 199 11:47:05 -198.124544 4.171303 BFGS: 200 11:47:05 -198.578011 4.131448 BFGS: 201 11:47:05 -199.030230 4.348219 BFGS: 202 11:47:05 -199.482003 4.592194 BFGS: 203 11:47:05 -199.934235 4.835228 BFGS: 204 11:47:06 -200.387535 5.075574 BFGS: 205 11:47:06 -200.843195 5.310531 BFGS: 206 11:47:06 -201.302258 5.539051 BFGS: 207 11:47:06 -201.766260 5.758962 BFGS: 208 11:47:06 -202.236810 5.969655 BFGS: 209 11:47:06 -202.715728 6.169946 BFGS: 210 11:47:07 -203.204956 6.361363 BFGS: 211 11:47:07 -203.703094 6.540545 BFGS: 212 11:47:07 -204.214922 6.709330 BFGS: 213 11:47:07 -204.741138 6.868271 BFGS: 214 11:47:07 -205.280294 7.020465 BFGS: 215 11:47:07 -205.834393 7.159023 BFGS: 216 11:47:08 -206.402728 7.286123 BFGS: 217 11:47:08 -206.984485 7.401092 BFGS: 218 11:47:08 -207.577443 7.499648 BFGS: 219 11:47:08 -208.179611 7.581554 BFGS: 220 11:47:08 -208.787560 7.706589 BFGS: 221 11:47:08 -209.397209 8.195874 BFGS: 222 11:47:09 -210.004125 8.663195 BFGS: 223 11:47:09 -210.603740 9.104101 BFGS: 224 11:47:09 -211.192053 9.514606 BFGS: 225 11:47:09 -211.765053 9.891370 BFGS: 226 11:47:09 -212.321769 10.241490 BFGS: 227 11:47:09 -212.859646 10.557804 BFGS: 228 11:47:09 -213.378996 10.844246 BFGS: 229 11:47:10 -213.880714 11.103343 BFGS: 230 11:47:10 -214.366777 11.339061 BFGS: 231 11:47:10 -214.839338 11.554836 BFGS: 232 11:47:10 -215.301038 11.754781 BFGS: 233 11:47:10 -215.753879 11.941436 BFGS: 234 11:47:10 -216.199550 12.117030 BFGS: 235 11:47:10 -216.639911 12.284836 BFGS: 236 11:47:11 -217.076672 12.445543 BFGS: 237 11:47:11 -217.511376 12.600737 BFGS: 238 11:47:11 -217.945287 12.750732 BFGS: 239 11:47:11 -218.379470 12.895717 BFGS: 240 11:47:11 -218.815047 13.035836 BFGS: 241 11:47:11 -219.253254 13.170827 BFGS: 242 11:47:11 -219.695435 13.299801 BFGS: 243 11:47:12 -220.141570 13.420745 BFGS: 244 11:47:12 -220.596044 13.536674 BFGS: 245 11:47:12 -221.060565 13.637850 BFGS: 246 11:47:12 -221.538125 13.723438 BFGS: 247 11:47:12 -222.032195 13.791837 BFGS: 248 11:47:12 -222.543809 13.826114 BFGS: 249 11:47:12 -223.077954 13.805390 BFGS: 250 11:47:13 -223.630558 13.665329 BFGS: 251 11:47:13 -224.209725 13.302345 BFGS: 252 11:47:13 -224.771205 12.623775 BFGS: 253 11:47:13 -225.314164 11.764203 BFGS: 254 11:47:13 -225.869255 10.843392 BFGS: 255 11:47:13 -226.425492 9.962589 BFGS: 256 11:47:13 -226.972553 9.149467 BFGS: 257 11:47:14 -227.505092 8.424677 BFGS: 258 11:47:14 -228.018916 8.265468 BFGS: 259 11:47:14 -228.514662 8.267198 BFGS: 260 11:47:14 -228.992933 8.209262 BFGS: 261 11:47:14 -229.453788 8.089832 BFGS: 262 11:47:14 -229.899075 7.911653 BFGS: 263 11:47:14 -230.329319 7.678547 BFGS: 264 11:47:15 -230.744909 7.396312 BFGS: 265 11:47:15 -231.146101 7.072101 BFGS: 266 11:47:15 -231.533103 6.714260 BFGS: 267 11:47:15 -231.906052 6.332385 BFGS: 268 11:47:15 -232.265339 5.934804 BFGS: 269 11:47:15 -232.611709 5.520671 BFGS: 270 11:47:15 -232.944981 5.119593 BFGS: 271 11:47:16 -233.266545 4.724880 BFGS: 272 11:47:16 -233.575719 4.349798 BFGS: 273 11:47:16 -233.875778 3.986148 BFGS: 274 11:47:16 -234.177110 3.701464 BFGS: 275 11:47:16 -234.479806 3.845071 BFGS: 276 11:47:16 -234.804547 3.943099 BFGS: 277 11:47:16 -235.198146 3.869258 BFGS: 278 11:47:17 -235.529127 3.972929 BFGS: 279 11:47:17 -235.878369 4.062362 BFGS: 280 11:47:17 -236.250083 4.145798 BFGS: 281 11:47:17 -236.649535 4.340294 BFGS: 282 11:47:17 -237.080479 4.625219 BFGS: 283 11:47:17 -237.543414 4.902933 BFGS: 284 11:47:17 -238.036430 5.114612 BFGS: 285 11:47:18 -238.556220 5.251588 BFGS: 286 11:47:18 -239.132106 5.330893 BFGS: 287 11:47:18 -239.623846 5.315462 BFGS: 288 11:47:18 -240.352102 5.378695 BFGS: 289 11:47:18 -241.106158 5.315606 BFGS: 290 11:47:18 -241.914644 5.374645 BFGS: 291 11:47:18 -242.756566 5.399507 BFGS: 292 11:47:19 -243.564426 5.669099 BFGS: 293 11:47:19 -244.336668 6.034378 BFGS: 294 11:47:19 -245.071436 6.388956 BFGS: 295 11:47:19 -245.767539 6.722727 BFGS: 296 11:47:19 -246.422590 7.026699 BFGS: 297 11:47:19 -247.038022 7.560713 BFGS: 298 11:47:19 -247.610558 8.177468 BFGS: 299 11:47:20 -248.150817 8.697113 BFGS: 300 11:47:20 -248.657000 9.057802 BFGS: 301 11:47:20 -249.155316 9.365554 BFGS: 302 11:47:20 -249.627937 9.424327 BFGS: 303 11:47:20 -250.135756 9.502028 BFGS: 304 11:47:20 -250.687384 9.366985 BFGS: 305 11:47:20 -251.345883 9.193572 BFGS: 306 11:47:21 -252.009471 8.982366 BFGS: 307 11:47:21 -252.672599 8.802932 BFGS: 308 11:47:21 -253.347271 8.680977 BFGS: 309 11:47:21 -254.026022 8.694648 BFGS: 310 11:47:21 -254.709797 8.687850 BFGS: 311 11:47:21 -255.395216 8.660457 BFGS: 312 11:47:21 -256.081498 8.617919 BFGS: 313 11:47:22 -256.767217 8.561301 BFGS: 314 11:47:22 -257.452227 8.491493 BFGS: 315 11:47:22 -258.134023 8.406260 BFGS: 316 11:47:22 -258.814214 8.313945 BFGS: 317 11:47:22 -259.489200 8.238057 BFGS: 318 11:47:22 -260.163243 8.244806 BFGS: 319 11:47:22 -260.833162 8.253822 BFGS: 320 11:47:23 -261.496109 8.264089 BFGS: 321 11:47:23 -262.155935 8.270674 BFGS: 322 11:47:23 -262.810873 8.273538 BFGS: 323 11:47:23 -263.459023 8.270309 BFGS: 324 11:47:23 -264.101952 8.257686 BFGS: 325 11:47:23 -264.739883 8.233567 BFGS: 326 11:47:23 -265.368679 8.193504 BFGS: 327 11:47:24 -265.998676 8.137337 BFGS: 328 11:47:24 -266.627287 8.052108 BFGS: 329 11:47:24 -267.260204 7.934593 BFGS: 330 11:47:24 -267.911097 7.773849 BFGS: 331 11:47:24 -268.587130 7.551609 BFGS: 332 11:47:24 -269.279745 7.264690 BFGS: 333 11:47:24 -269.988324 6.914087 BFGS: 334 11:47:25 -270.709463 6.493347 BFGS: 335 11:47:25 -271.398547 6.047658 BFGS: 336 11:47:25 -272.065112 5.578140 BFGS: 337 11:47:25 -272.714890 5.088576 BFGS: 338 11:47:25 -273.343017 4.582839 BFGS: 339 11:47:25 -273.953117 4.642473 BFGS: 340 11:47:26 -274.543338 4.829205 BFGS: 341 11:47:26 -275.111010 4.994735 BFGS: 342 11:47:26 -275.654933 5.099271 BFGS: 343 11:47:26 -276.174175 5.151771 BFGS: 344 11:47:26 -276.672355 5.124646 BFGS: 345 11:47:26 -277.145334 5.005517 BFGS: 346 11:47:26 -277.582405 4.762049 BFGS: 347 11:47:27 -278.003479 4.355186 BFGS: 348 11:47:27 -278.454017 3.709610 BFGS: 349 11:47:27 -278.808288 3.189441 BFGS: 350 11:47:27 -279.084392 3.413424 BFGS: 351 11:47:27 -279.329836 3.586010 BFGS: 352 11:47:27 -279.579841 3.463320 BFGS: 353 11:47:27 -279.875214 3.675910 BFGS: 354 11:47:28 -280.198386 3.941189 BFGS: 355 11:47:28 -280.511384 3.968054 BFGS: 356 11:47:28 -280.797662 3.796331 BFGS: 357 11:47:28 -281.036820 3.455350 BFGS: 358 11:47:28 -281.252070 3.034049 BFGS: 359 11:47:28 -281.476782 2.705722 BFGS: 360 11:47:28 -281.657065 2.691161 BFGS: 361 11:47:29 -281.805821 2.579752 BFGS: 362 11:47:29 -281.954765 2.461868 BFGS: 363 11:47:29 -282.109458 2.659675 BFGS: 364 11:47:29 -282.271626 2.915966 BFGS: 365 11:47:29 -282.441505 3.108056 BFGS: 366 11:47:29 -282.619336 3.239022 BFGS: 367 11:47:30 -282.804450 3.309295 BFGS: 368 11:47:30 -282.997079 3.316123 BFGS: 369 11:47:30 -283.197606 3.250738 BFGS: 370 11:47:30 -283.406138 3.100240 BFGS: 371 11:47:30 -283.609817 2.855722 BFGS: 372 11:47:30 -283.800171 3.238680 BFGS: 373 11:47:30 -283.993905 3.640967 BFGS: 374 11:47:31 -284.197123 3.971091 BFGS: 375 11:47:31 -284.400987 4.166646 BFGS: 376 11:47:31 -284.626166 4.245823 BFGS: 377 11:47:31 -284.874865 4.247966 BFGS: 378 11:47:31 -285.155947 4.463264 BFGS: 379 11:47:31 -285.462455 4.705556 BFGS: 380 11:47:31 -285.793650 4.918523 BFGS: 381 11:47:32 -286.141915 5.101101 BFGS: 382 11:47:32 -286.497512 5.251991 BFGS: 383 11:47:32 -286.852107 5.374197 BFGS: 384 11:47:32 -287.202967 5.469263 BFGS: 385 11:47:32 -287.551200 5.545219 BFGS: 386 11:47:32 -287.896030 5.606493 BFGS: 387 11:47:32 -288.239110 5.654526 BFGS: 388 11:47:33 -288.580460 5.691448 BFGS: 389 11:47:33 -288.921066 5.993326 BFGS: 390 11:47:33 -289.262965 6.337160 BFGS: 391 11:47:33 -289.602069 6.673690 BFGS: 392 11:47:33 -289.945696 6.998411 BFGS: 393 11:47:33 -290.289458 7.318469 BFGS: 394 11:47:34 -290.636883 7.627761 BFGS: 395 11:47:34 -290.988266 7.928530 BFGS: 396 11:47:34 -291.336906 8.233286 BFGS: 397 11:47:34 -291.689930 8.529582 BFGS: 398 11:47:34 -292.053358 8.808685 BFGS: 399 11:47:34 -292.433600 9.056100 BFGS: 400 11:47:35 -292.823237 9.286223 BFGS: 401 11:47:35 -293.234661 9.473281 BFGS: 402 11:47:35 -293.671639 9.611486 BFGS: 403 11:47:35 -294.149182 9.667188 BFGS: 404 11:47:35 -294.625976 9.574548 BFGS: 405 11:47:35 -295.099694 9.337045 BFGS: 406 11:47:36 -295.577265 8.941716 BFGS: 407 11:47:36 -296.021836 8.472133 BFGS: 408 11:47:36 -296.431382 7.958251 BFGS: 409 11:47:36 -296.804386 7.448920 BFGS: 410 11:47:36 -297.148058 6.911081 BFGS: 411 11:47:36 -297.446205 6.441049 BFGS: 412 11:47:36 -297.722091 5.852572 BFGS: 413 11:47:36 -297.910097 5.522315 BFGS: 414 11:47:36 -298.076845 4.924563 BFGS: 415 11:47:36 -298.175941 5.219239 BFGS: 416 11:47:36 -298.290241 5.483330 BFGS: 417 11:47:36 -298.413019 5.519617 BFGS: 418 11:47:36 -298.533639 5.473783 BFGS: 419 11:47:36 -298.655574 5.423471 BFGS: 420 11:47:36 -298.774449 5.373520 BFGS: 421 11:47:36 -298.902308 5.340964 BFGS: 422 11:47:37 -299.041684 5.310468 BFGS: 423 11:47:37 -299.191065 5.291411 BFGS: 424 11:47:37 -299.349177 5.280514 BFGS: 425 11:47:37 -299.516992 5.280001 BFGS: 426 11:47:37 -299.696568 5.283988 BFGS: 427 11:47:37 -299.889216 5.303446 BFGS: 428 11:47:37 -300.103350 5.325049 BFGS: 429 11:47:37 -300.358556 5.338037 BFGS: 430 11:47:37 -300.689558 5.314931 BFGS: 431 11:47:37 -301.128946 5.139365 BFGS: 432 11:47:37 -301.376959 4.885665 BFGS: 433 11:47:37 -301.615605 4.683080 BFGS: 434 11:47:37 -301.722533 4.543868 BFGS: 435 11:47:37 -301.768311 4.466436 BFGS: 436 11:47:37 -301.784394 4.606968 BFGS: 437 11:47:37 -301.791959 4.573378 BFGS: 438 11:47:37 -301.795633 4.610050 BFGS: 439 11:47:37 -301.798199 4.633901 BFGS: 440 11:47:37 -301.800709 4.680252 BFGS: 441 11:47:37 -301.802706 4.729770 BFGS: 442 11:47:37 -301.804291 4.779143 BFGS: 443 11:47:38 -301.805304 4.813834 BFGS: 444 11:47:38 -301.805923 4.833469 BFGS: 445 11:47:38 -301.806257 4.842165 BFGS: 446 11:47:38 -301.806436 4.846182 BFGS: 447 11:47:38 -301.806523 4.848615 BFGS: 448 11:47:38 -301.806571 4.851071 BFGS: 449 11:47:38 -301.806594 4.853340 BFGS: 450 11:47:38 -301.806609 4.856020 BFGS: 451 11:47:38 -301.806616 4.857579 BFGS: 452 11:47:38 -301.806621 4.859131 BFGS: 453 11:47:38 -301.806622 4.859503 BFGS: 454 11:47:38 -301.806623 4.859804 BFGS: 455 11:47:38 -301.806623 4.859733 BFGS: 456 11:47:38 -301.806623 4.859540 BFGS: 457 11:47:38 -301.806624 4.859388 BFGS: 458 11:47:38 -301.806624 4.859041 BFGS: 459 11:47:38 -301.806626 4.858536 BFGS: 460 11:47:38 -301.806631 4.857653 BFGS: 461 11:47:38 -301.806644 4.856226 BFGS: 462 11:47:38 -301.806678 4.853837 BFGS: 463 11:47:38 -301.806767 4.849898 BFGS: 464 11:47:38 -301.807001 4.843313 BFGS: 465 11:47:38 -301.807611 4.832244 BFGS: 466 11:47:38 -301.809207 4.813291 BFGS: 467 11:47:38 -301.813380 4.780106 BFGS: 468 11:47:39 -301.824279 4.720049 BFGS: 469 11:47:39 -301.852609 4.607734 BFGS: 470 11:47:39 -301.899247 4.479431 BFGS: 471 11:47:39 -301.954089 4.368444 BFGS: 472 11:47:39 -302.015547 4.268156 BFGS: 473 11:47:39 -302.081964 4.174685 BFGS: 474 11:47:39 -302.151736 4.086402 BFGS: 475 11:47:39 -302.223881 4.001903 BFGS: 476 11:47:39 -302.297838 3.920321 BFGS: 477 11:47:39 -302.373200 3.840887 BFGS: 478 11:47:39 -302.449624 3.763171 BFGS: 479 11:47:39 -302.526828 3.686847 BFGS: 480 11:47:39 -302.604573 3.611654 BFGS: 481 11:47:39 -302.682647 3.537388 BFGS: 482 11:47:39 -302.760866 3.463888 BFGS: 483 11:47:39 -302.839065 3.391023 BFGS: 484 11:47:40 -302.917096 3.320569 BFGS: 485 11:47:40 -302.994827 3.283291 BFGS: 486 11:47:40 -303.072141 3.244776 BFGS: 487 11:47:40 -303.148933 3.205158 BFGS: 488 11:47:40 -303.225108 3.164554 BFGS: 489 11:47:40 -303.300585 3.123068 BFGS: 490 11:47:40 -303.375338 3.080789 BFGS: 491 11:47:40 -303.449056 3.041410 BFGS: 492 11:47:40 -303.521991 2.997158 BFGS: 493 11:47:40 -303.594035 2.953813 BFGS: 494 11:47:40 -303.665104 2.908973 BFGS: 495 11:47:40 -303.735165 2.863794 BFGS: 496 11:47:40 -303.804169 2.818131 BFGS: 497 11:47:40 -303.872088 2.772088 BFGS: 498 11:47:40 -303.938899 2.725665 BFGS: 499 11:47:40 -304.004568 2.679107 BFGS: 500 11:47:40 -304.069089 2.632048 BFGS: 501 11:47:40 -304.132434 2.584645 BFGS: 502 11:47:40 -304.194588 2.536965 BFGS: 503 11:47:40 -304.255537 2.489019 BFGS: 504 11:47:40 -304.315269 2.440827 BFGS: 505 11:47:41 -304.373773 2.392402 BFGS: 506 11:47:41 -304.431040 2.343758 BFGS: 507 11:47:41 -304.487062 2.294908 BFGS: 508 11:47:41 -304.541831 2.245861 BFGS: 509 11:47:41 -304.595343 2.196628 BFGS: 510 11:47:41 -304.647584 2.147354 BFGS: 511 11:47:41 -304.698565 2.097749 BFGS: 512 11:47:41 -304.748280 2.041083 BFGS: 513 11:47:41 -304.796144 1.999465 BFGS: 514 11:47:41 -304.843309 1.949640 BFGS: 515 11:47:41 -304.889191 1.899489 BFGS: 516 11:47:41 -304.933794 1.849216 BFGS: 517 11:47:41 -304.977116 1.798812 BFGS: 518 11:47:41 -305.019160 1.762025 BFGS: 519 11:47:41 -305.059923 1.754871 BFGS: 520 11:47:41 -305.099406 1.753369 BFGS: 521 11:47:41 -305.137616 1.751774 BFGS: 522 11:47:41 -305.174543 1.749968 BFGS: 523 11:47:41 -305.210191 1.747973 BFGS: 524 11:47:41 -305.244561 1.745827 BFGS: 525 11:47:42 -305.277656 1.743521 BFGS: 526 11:47:42 -305.309480 1.741063 BFGS: 527 11:47:42 -305.340038 1.739082 BFGS: 528 11:47:42 -305.369340 1.736086 BFGS: 529 11:47:42 -305.397379 1.733189 BFGS: 530 11:47:42 -305.424168 1.730100 BFGS: 531 11:47:43 -305.449711 1.726932 BFGS: 532 11:47:43 -305.474017 1.723608 BFGS: 533 11:47:43 -305.497097 1.720175 BFGS: 534 11:47:43 -305.518962 1.716613 BFGS: 535 11:47:43 -305.539622 1.712943 BFGS: 536 11:47:43 -305.559085 1.709164 BFGS: 537 11:47:43 -305.577354 1.705295 BFGS: 538 11:47:44 -305.594450 1.701340 BFGS: 539 11:47:44 -305.610396 1.697313 BFGS: 540 11:47:44 -305.625218 1.693225 BFGS: 541 11:47:44 -305.638943 1.689092 BFGS: 542 11:47:44 -305.651602 1.684929 BFGS: 543 11:47:44 -305.663235 1.679920 BFGS: 544 11:47:45 -305.673877 1.676775 BFGS: 545 11:47:45 -305.683557 1.672660 BFGS: 546 11:47:45 -305.692286 1.668717 BFGS: 547 11:47:45 -305.700111 1.664720 BFGS: 548 11:47:45 -305.707094 1.661039 BFGS: 549 11:47:45 -305.713293 1.657469 BFGS: 550 11:47:45 -305.718812 1.663608 BFGS: 551 11:47:46 -305.723659 1.648788 BFGS: 552 11:47:46 -305.727894 1.649694 BFGS: 553 11:47:46 -305.731564 1.644470 BFGS: 554 11:47:46 -305.734746 1.646905 BFGS: 555 11:47:46 -305.737468 1.643977 BFGS: 556 11:47:46 -305.739792 1.648375 BFGS: 557 11:47:46 -305.741750 1.648032 BFGS: 558 11:47:46 -305.743402 1.655590 BFGS: 559 11:47:46 -305.744788 1.658865 BFGS: 560 11:47:47 -305.745975 1.671173 BFGS: 561 11:47:47 -305.747012 1.679713 BFGS: 562 11:47:47 -305.747960 1.698257 BFGS: 563 11:47:47 -305.748845 1.723045 BFGS: 564 11:47:47 -305.749679 1.735859 BFGS: 565 11:47:47 -305.750466 1.766297 BFGS: 566 11:47:47 -305.751250 1.789521 BFGS: 567 11:47:47 -305.752196 1.811979 BFGS: 568 11:47:47 -305.753736 1.845265 BFGS: 569 11:47:47 -305.756125 1.868797 BFGS: 570 11:47:47 -305.759354 1.901965 BFGS: 571 11:47:48 -305.763692 1.935694 BFGS: 572 11:47:48 -305.769475 1.974315 BFGS: 573 11:47:48 -305.777095 2.018422 BFGS: 574 11:47:48 -305.786969 2.065864 BFGS: 575 11:47:48 -305.799581 2.117648 BFGS: 576 11:47:48 -305.815436 2.173197 BFGS: 577 11:47:48 -305.835006 2.222390 BFGS: 578 11:47:48 -305.858739 2.292411 BFGS: 579 11:47:48 -305.886530 2.351049 BFGS: 580 11:47:48 -305.918163 2.412450 BFGS: 581 11:47:48 -305.952985 2.471128 BFGS: 582 11:47:48 -305.990065 2.529380 BFGS: 583 11:47:48 -306.028277 2.586820 BFGS: 584 11:47:48 -306.066608 2.643307 BFGS: 585 11:47:48 -306.104020 2.698671 BFGS: 586 11:47:48 -306.139970 2.772760 BFGS: 587 11:47:48 -306.173936 2.839816 BFGS: 588 11:47:48 -306.206052 2.896437 BFGS: 589 11:47:48 -306.236830 2.940762 BFGS: 590 11:47:48 -306.267170 2.970787 BFGS: 591 11:47:48 -306.298130 2.985437 BFGS: 592 11:47:48 -306.330636 2.984649 BFGS: 593 11:47:48 -306.360515 2.984513 BFGS: 594 11:47:48 -306.391631 2.974081 BFGS: 595 11:47:49 -306.432776 2.947494 BFGS: 596 11:47:49 -306.498681 2.871083 BFGS: 597 11:47:49 -306.613297 2.730300 BFGS: 598 11:47:49 -306.804596 2.558031 BFGS: 599 11:47:49 -307.095345 2.484958 BFGS: 600 11:47:49 -307.476176 2.710792 BFGS: 601 11:47:49 -307.937045 3.063094 BFGS: 602 11:47:49 -308.474096 3.405533 BFGS: 603 11:47:49 -309.085480 3.736867 BFGS: 604 11:47:49 -309.769061 4.050146 BFGS: 605 11:47:49 -310.506256 4.335419 BFGS: 606 11:47:49 -311.269009 4.585819 BFGS: 607 11:47:49 -312.047449 4.802111 BFGS: 608 11:47:49 -312.829417 4.985244 BFGS: 609 11:47:49 -313.610132 5.136084 BFGS: 610 11:47:49 -314.383518 5.258466 BFGS: 611 11:47:49 -315.147583 5.356732 BFGS: 612 11:47:49 -315.898735 5.430668 BFGS: 613 11:47:49 -316.634585 5.482521 BFGS: 614 11:47:49 -317.352308 5.512706 BFGS: 615 11:47:49 -318.049568 5.521008 BFGS: 616 11:47:49 -318.718177 5.508317 BFGS: 617 11:47:49 -319.367371 5.473584 BFGS: 618 11:47:49 -320.000354 5.423890 BFGS: 619 11:47:50 -320.616368 5.399895 BFGS: 620 11:47:50 -321.216502 5.367696 BFGS: 621 11:47:50 -321.795081 5.319425 BFGS: 622 11:47:50 -322.352359 5.263666 BFGS: 623 11:47:50 -322.878228 5.188306 BFGS: 624 11:47:50 -323.375626 5.111680 BFGS: 625 11:47:50 -323.824250 5.003604 BFGS: 626 11:47:50 -324.234995 4.914402 BFGS: 627 11:47:50 -324.558085 4.866302 BFGS: 628 11:47:50 -324.813611 4.872573 BFGS: 629 11:47:50 -324.954032 4.973645 BFGS: 630 11:47:50 -325.007131 5.021379 BFGS: 631 11:47:50 -325.021150 5.017454 BFGS: 632 11:47:50 -325.041269 5.001844 BFGS: 633 11:47:50 -325.052995 5.006718 BFGS: 634 11:47:50 -325.061516 4.969295 BFGS: 635 11:47:50 -325.067586 4.954184 BFGS: 636 11:47:50 -325.075404 4.878069 BFGS: 637 11:47:50 -325.087848 4.749913 BFGS: 638 11:47:50 -325.104244 4.539719 BFGS: 639 11:47:50 -325.127679 4.309591 BFGS: 640 11:47:50 -325.163117 4.241310 BFGS: 641 11:47:50 -325.203584 4.315519 BFGS: 642 11:47:50 -325.248163 4.367623 BFGS: 643 11:47:51 -325.296040 4.400211 BFGS: 644 11:47:51 -325.346377 4.421255 BFGS: 645 11:47:51 -325.398653 4.433429 BFGS: 646 11:47:51 -325.452467 4.439356 BFGS: 647 11:47:51 -325.507528 4.440273 BFGS: 648 11:47:51 -325.563611 4.437238 BFGS: 649 11:47:51 -325.620537 4.430908 BFGS: 650 11:47:51 -325.678160 4.421819 BFGS: 651 11:47:51 -325.736356 4.410363 BFGS: 652 11:47:51 -325.795022 4.396861 BFGS: 653 11:47:51 -325.854065 4.381570 BFGS: 654 11:47:51 -325.913404 4.366528 BFGS: 655 11:47:51 -325.972969 4.351369 BFGS: 656 11:47:51 -326.032695 4.334794 BFGS: 657 11:47:51 -326.092518 4.316947 BFGS: 658 11:47:51 -326.152396 4.298005 BFGS: 659 11:47:51 -326.212281 4.278057 BFGS: 660 11:47:51 -326.272128 4.257226 BFGS: 661 11:47:51 -326.331900 4.235598 BFGS: 662 11:47:51 -326.391562 4.213261 BFGS: 663 11:47:52 -326.451086 4.190287 BFGS: 664 11:47:52 -326.510442 4.166743 BFGS: 665 11:47:52 -326.569608 4.142686 BFGS: 666 11:47:52 -326.628561 4.118168 BFGS: 667 11:47:52 -326.687283 4.093234 BFGS: 668 11:47:52 -326.745756 4.067926 BFGS: 669 11:47:52 -326.803966 4.042279 BFGS: 670 11:47:52 -326.861906 4.016429 BFGS: 671 11:47:53 -326.919558 3.990168 BFGS: 672 11:47:53 -326.976914 3.963612 BFGS: 673 11:47:53 -327.033962 3.937408 BFGS: 674 11:47:53 -327.090687 3.910794 BFGS: 675 11:47:53 -327.147106 3.883801 BFGS: 676 11:47:53 -327.203189 3.878537 BFGS: 677 11:47:53 -327.258938 3.888745 BFGS: 678 11:47:53 -327.314350 3.898686 BFGS: 679 11:47:54 -327.369421 3.908365 BFGS: 680 11:47:54 -327.424148 3.917779 BFGS: 681 11:47:54 -327.478530 3.926926 BFGS: 682 11:47:54 -327.532567 3.935805 BFGS: 683 11:47:54 -327.586377 3.942923 BFGS: 684 11:47:54 -327.639837 3.951284 BFGS: 685 11:47:54 -327.692908 3.959060 BFGS: 686 11:47:54 -327.745617 3.966808 BFGS: 687 11:47:55 -327.797963 3.974265 BFGS: 688 11:47:55 -327.849948 3.981482 BFGS: 689 11:47:55 -327.901573 3.988427 BFGS: 690 11:47:55 -327.952838 3.995102 BFGS: 691 11:47:55 -328.003746 4.001501 BFGS: 692 11:47:55 -328.054296 4.007620 BFGS: 693 11:47:55 -328.104490 4.013456 BFGS: 694 11:47:55 -328.154330 4.019008 BFGS: 695 11:47:55 -328.203816 4.024273 BFGS: 696 11:47:56 -328.252952 4.029249 BFGS: 697 11:47:56 -328.301737 4.033934 BFGS: 698 11:47:56 -328.350174 4.038325 BFGS: 699 11:47:56 -328.398265 4.042421 BFGS: 700 11:47:56 -328.446010 4.046220 BFGS: 701 11:47:56 -328.493413 4.049719 BFGS: 702 11:47:56 -328.540475 4.052917 BFGS: 703 11:47:56 -328.587203 4.055812 BFGS: 704 11:47:57 -328.633575 4.058459 BFGS: 705 11:47:57 -328.679627 4.060695 BFGS: 706 11:47:57 -328.725348 4.062664 BFGS: 707 11:47:57 -328.770740 4.064320 BFGS: 708 11:47:57 -328.815805 4.065666 BFGS: 709 11:47:57 -328.860545 4.066697 BFGS: 710 11:47:57 -328.904962 4.067410 BFGS: 711 11:47:57 -328.949060 4.067802 BFGS: 712 11:47:58 -328.992842 4.067873 BFGS: 713 11:47:58 -329.036309 4.067619 BFGS: 714 11:47:58 -329.079466 4.067038 BFGS: 715 11:47:58 -329.122314 4.066128 BFGS: 716 11:47:58 -329.164859 4.064887 BFGS: 717 11:47:58 -329.207102 4.063313 BFGS: 718 11:47:58 -329.249047 4.061402 BFGS: 719 11:47:58 -329.290701 4.059192 BFGS: 720 11:47:59 -329.332048 4.056584 BFGS: 721 11:47:59 -329.373121 4.053676 BFGS: 722 11:47:59 -329.413912 4.050398 BFGS: 723 11:47:59 -329.454426 4.046781 BFGS: 724 11:47:59 -329.494666 4.042811 BFGS: 725 11:47:59 -329.534637 4.038489 BFGS: 726 11:47:59 -329.574342 4.033812 BFGS: 727 11:47:59 -329.613787 4.028778 BFGS: 728 11:47:59 -329.652977 4.023386 BFGS: 729 11:48:00 -329.691916 4.017632 BFGS: 730 11:48:00 -329.730611 4.011514 BFGS: 731 11:48:00 -329.769066 4.005031 BFGS: 732 11:48:00 -329.807288 3.998180 BFGS: 733 11:48:00 -329.845223 3.990650 BFGS: 734 11:48:00 -329.882981 3.983149 BFGS: 735 11:48:00 -329.920529 3.975170 BFGS: 736 11:48:00 -329.957872 3.966844 BFGS: 737 11:48:01 -329.995015 3.958126 BFGS: 738 11:48:01 -330.031964 3.949048 BFGS: 739 11:48:01 -330.068728 3.939551 BFGS: 740 11:48:01 -330.105313 3.929687 BFGS: 741 11:48:01 -330.141727 3.919432 BFGS: 742 11:48:01 -330.177979 3.908792 BFGS: 743 11:48:01 -330.214078 3.897765 BFGS: 744 11:48:01 -330.250045 3.886348 BFGS: 745 11:48:01 -330.285819 3.874736 BFGS: 746 11:48:01 -330.321539 3.862722 BFGS: 747 11:48:02 -330.357137 3.850180 BFGS: 748 11:48:02 -330.392634 3.837264 BFGS: 749 11:48:02 -330.428040 3.823934 BFGS: 750 11:48:02 -330.463368 3.810219 BFGS: 751 11:48:02 -330.498632 3.796117 BFGS: 752 11:48:02 -330.533845 3.781635 BFGS: 753 11:48:02 -330.569023 3.766780 BFGS: 754 11:48:02 -330.604180 3.751557 BFGS: 755 11:48:03 -330.639335 3.735975 BFGS: 756 11:48:03 -330.674502 3.720043 BFGS: 757 11:48:03 -330.709702 3.703772 BFGS: 758 11:48:03 -330.744954 3.687175 BFGS: 759 11:48:03 -330.780279 3.670270 BFGS: 760 11:48:03 -330.815701 3.653092 BFGS: 761 11:48:03 -330.851241 3.635631 BFGS: 762 11:48:03 -330.886924 3.617933 BFGS: 763 11:48:03 -330.922780 3.600025 BFGS: 764 11:48:03 -330.958837 3.581947 BFGS: 765 11:48:04 -330.995128 3.563745 BFGS: 766 11:48:04 -331.031688 3.545470 BFGS: 767 11:48:04 -331.068556 3.527187 BFGS: 768 11:48:04 -331.105773 3.508971 BFGS: 769 11:48:04 -331.143387 3.490909 BFGS: 770 11:48:04 -331.181448 3.473107 BFGS: 771 11:48:04 -331.219889 3.455725 BFGS: 772 11:48:04 -331.258667 3.438980 BFGS: 773 11:48:04 -331.297828 3.423039 BFGS: 774 11:48:05 -331.337420 3.408090 BFGS: 775 11:48:05 -331.377494 3.394351 BFGS: 776 11:48:05 -331.418102 3.382065 BFGS: 777 11:48:05 -331.459299 3.390017 BFGS: 778 11:48:05 -331.501136 3.419901 BFGS: 779 11:48:05 -331.543640 3.454040 BFGS: 780 11:48:05 -331.586775 3.492562 BFGS: 781 11:48:05 -331.632270 3.540547 BFGS: 782 11:48:05 -331.683445 3.606474 BFGS: 783 11:48:05 -331.745241 3.703265 BFGS: 784 11:48:05 -331.825297 3.850124 BFGS: 785 11:48:06 -331.934362 4.066859 BFGS: 786 11:48:06 -332.084126 4.342041 BFGS: 787 11:48:06 -332.280790 4.620843 BFGS: 788 11:48:06 -332.521009 4.861687 BFGS: 789 11:48:06 -332.797745 5.043751 BFGS: 790 11:48:06 -333.099634 5.148499 BFGS: 791 11:48:06 -333.396997 5.142057 BFGS: 792 11:48:06 -333.673848 5.025925 BFGS: 793 11:48:06 -333.923284 4.830959 BFGS: 794 11:48:06 -334.149875 4.759769 BFGS: 795 11:48:07 -334.360941 4.879054 BFGS: 796 11:48:07 -334.565918 4.963905 BFGS: 797 11:48:07 -334.769754 5.017943 BFGS: 798 11:48:07 -334.961736 5.042745 BFGS: 799 11:48:07 -335.145835 5.047643 BFGS: 800 11:48:07 -335.326425 5.032182 BFGS: 801 11:48:07 -335.504514 5.003213 BFGS: 802 11:48:07 -335.680054 4.963197 BFGS: 803 11:48:08 -335.853935 4.910464 BFGS: 804 11:48:08 -336.026125 4.848465 BFGS: 805 11:48:08 -336.195252 4.777772 BFGS: 806 11:48:08 -336.360818 4.700058 BFGS: 807 11:48:08 -336.523266 4.615698 BFGS: 808 11:48:08 -336.682892 4.525258 BFGS: 809 11:48:08 -336.839861 4.429043 BFGS: 810 11:48:08 -336.994248 4.383025 BFGS: 811 11:48:08 -337.146045 4.364157 BFGS: 812 11:48:08 -337.294157 4.337062 BFGS: 813 11:48:08 -337.438626 4.302119 BFGS: 814 11:48:08 -337.579503 4.259624 BFGS: 815 11:48:08 -337.716784 4.209809 BFGS: 816 11:48:08 -337.850428 4.152849 BFGS: 817 11:48:08 -337.980355 4.088864 BFGS: 818 11:48:08 -338.105312 4.018593 BFGS: 819 11:48:08 -338.225016 3.942372 BFGS: 820 11:48:09 -338.339260 3.859926 BFGS: 821 11:48:09 -338.448047 3.772383 BFGS: 822 11:48:09 -338.551321 3.679777 BFGS: 823 11:48:09 -338.648958 3.582242 BFGS: 824 11:48:09 -338.740932 3.479796 BFGS: 825 11:48:09 -338.827220 3.372583 BFGS: 826 11:48:09 -338.907837 3.260659 BFGS: 827 11:48:09 -338.982746 3.144212 BFGS: 828 11:48:10 -339.052016 3.022964 BFGS: 829 11:48:10 -339.115655 2.896686 BFGS: 830 11:48:10 -339.173654 2.765072 BFGS: 831 11:48:10 -339.225990 2.627493 BFGS: 832 11:48:10 -339.272609 2.563387 BFGS: 833 11:48:10 -339.313423 2.588754 BFGS: 834 11:48:10 -339.348271 2.611669 BFGS: 835 11:48:10 -339.376743 2.631939 BFGS: 836 11:48:10 -339.398624 2.649651 BFGS: 837 11:48:11 -339.412209 2.662916 BFGS: 838 11:48:11 -339.421720 2.668956 BFGS: 839 11:48:11 -339.438995 2.670075 BFGS: 840 11:48:11 -339.449240 2.641531 BFGS: 841 11:48:11 -339.457490 2.609539 BFGS: 842 11:48:11 -339.465364 2.592755 BFGS: 843 11:48:11 -339.474021 2.586716 BFGS: 844 11:48:11 -339.484340 2.573696 BFGS: 845 11:48:11 -339.496699 2.555139 BFGS: 846 11:48:11 -339.511099 2.532004 BFGS: 847 11:48:11 -339.527365 2.505193 BFGS: 848 11:48:11 -339.545274 2.475409 BFGS: 849 11:48:11 -339.564590 2.443242 BFGS: 850 11:48:11 -339.584997 2.409261 BFGS: 851 11:48:11 -339.606282 2.373815 BFGS: 852 11:48:11 -339.628296 2.337160 BFGS: 853 11:48:11 -339.650901 2.299452 BFGS: 854 11:48:11 -339.673970 2.260830 BFGS: 855 11:48:11 -339.697382 2.221397 BFGS: 856 11:48:12 -339.721025 2.181237 BFGS: 857 11:48:12 -339.744792 2.140418 BFGS: 858 11:48:12 -339.768580 2.098996 BFGS: 859 11:48:12 -339.792291 2.057018 BFGS: 860 11:48:12 -339.815833 2.014524 BFGS: 861 11:48:12 -339.839115 1.971546 BFGS: 862 11:48:12 -339.862053 1.928114 BFGS: 863 11:48:12 -339.884572 1.890813 BFGS: 864 11:48:12 -339.906574 1.863656 BFGS: 865 11:48:12 -339.928022 1.836981 BFGS: 866 11:48:12 -339.948839 1.810357 BFGS: 867 11:48:12 -339.968962 1.783922 BFGS: 868 11:48:13 -339.988334 1.757558 BFGS: 869 11:48:13 -340.006902 1.731302 BFGS: 870 11:48:13 -340.024619 1.705112 BFGS: 871 11:48:13 -340.041439 1.678996 BFGS: 872 11:48:13 -340.057323 1.652937 BFGS: 873 11:48:13 -340.072231 1.650061 BFGS: 874 11:48:13 -340.086135 1.705884 BFGS: 875 11:48:13 -340.098978 1.762696 BFGS: 876 11:48:13 -340.110775 1.819875 BFGS: 877 11:48:13 -340.121482 1.878379 BFGS: 878 11:48:13 -340.131077 1.937504 BFGS: 879 11:48:13 -340.139540 1.997594 BFGS: 880 11:48:14 -340.146861 2.058446 BFGS: 881 11:48:14 -340.153021 2.120583 BFGS: 882 11:48:14 -340.158014 2.182800 BFGS: 883 11:48:14 -340.161845 2.246557 BFGS: 884 11:48:14 -340.164533 2.310838 BFGS: 885 11:48:14 -340.166140 2.377473 BFGS: 886 11:48:14 -340.166781 2.418954 BFGS: 887 11:48:14 -340.167037 2.449402 BFGS: 888 11:48:14 -340.167151 2.467409 BFGS: 889 11:48:14 -340.167239 2.486738 BFGS: 890 11:48:15 -340.167306 2.499399 BFGS: 891 11:48:15 -340.167381 2.508299 BFGS: 892 11:48:15 -340.167414 2.508093 BFGS: 893 11:48:15 -340.167430 2.502120 BFGS: 894 11:48:15 -340.167436 2.499320 BFGS: 895 11:48:15 -340.167439 2.495152 BFGS: 896 11:48:15 -340.167440 2.493897 BFGS: 897 11:48:15 -340.167441 2.492505 BFGS: 898 11:48:15 -340.167442 2.492317 BFGS: 899 11:48:16 -340.167442 2.492637 BFGS: 900 11:48:16 -340.167442 2.493147 BFGS: 901 11:48:16 -340.167442 2.493707 BFGS: 902 11:48:16 -340.167442 2.493966 BFGS: 903 11:48:16 -340.167442 2.494010 BFGS: 904 11:48:16 -340.167442 2.493884 BFGS: 905 11:48:16 -340.167443 2.493700 BFGS: 906 11:48:16 -340.167443 2.493588 BFGS: 907 11:48:16 -340.167443 2.493495 BFGS: 908 11:48:16 -340.167443 2.493484 BFGS: 909 11:48:17 -340.167443 2.493491 BFGS: 910 11:48:17 -340.167443 2.493503 BFGS: 911 11:48:17 -340.167443 2.493555 BFGS: 912 11:48:17 -340.167443 2.493613 BFGS: 913 11:48:17 -340.167443 2.493728 BFGS: 914 11:48:17 -340.167443 2.493903 BFGS: 915 11:48:17 -340.167443 2.494195 BFGS: 916 11:48:17 -340.167443 2.494666 BFGS: 917 11:48:17 -340.167443 2.495433 BFGS: 918 11:48:17 -340.167444 2.496676 BFGS: 919 11:48:18 -340.167447 2.498692 BFGS: 920 11:48:18 -340.167454 2.501959 BFGS: 921 11:48:18 -340.167472 2.507249 BFGS: 922 11:48:18 -340.167521 2.515810 BFGS: 923 11:48:18 -340.167647 2.529651 BFGS: 924 11:48:18 -340.167977 2.551995 BFGS: 925 11:48:18 -340.168841 2.587977 BFGS: 926 11:48:18 -340.171102 2.645690 BFGS: 927 11:48:18 -340.177010 2.737513 BFGS: 928 11:48:18 -340.187048 2.822981 BFGS: 929 11:48:19 -340.202783 2.900897 BFGS: 930 11:48:19 -340.224928 2.970797 BFGS: 931 11:48:19 -340.253705 3.032660 BFGS: 932 11:48:19 -340.289076 3.086685 BFGS: 933 11:48:19 -340.330928 3.133012 BFGS: 934 11:48:19 -340.379082 3.171908 BFGS: 935 11:48:19 -340.433371 3.203510 BFGS: 936 11:48:19 -340.493454 3.227885 BFGS: 937 11:48:19 -340.559104 3.244972 BFGS: 938 11:48:19 -340.630174 3.254867 BFGS: 939 11:48:20 -340.706115 3.257812 BFGS: 940 11:48:20 -340.787629 3.253079 BFGS: 941 11:48:20 -340.874284 3.240815 BFGS: 942 11:48:20 -340.963423 3.219810 BFGS: 943 11:48:20 -341.059126 3.191984 BFGS: 944 11:48:20 -341.160382 3.155472 BFGS: 945 11:48:20 -341.266618 3.109657 BFGS: 946 11:48:20 -341.376591 3.055769 BFGS: 947 11:48:21 -341.491095 2.989761 BFGS: 948 11:48:21 -341.611060 2.912709 BFGS: 949 11:48:21 -341.735643 2.822010 BFGS: 950 11:48:21 -341.863674 2.717846 BFGS: 951 11:48:21 -341.997027 2.595986 BFGS: 952 11:48:21 -342.135228 2.451852 BFGS: 953 11:48:21 -342.277539 2.281877 BFGS: 954 11:48:21 -342.422648 2.080793 BFGS: 955 11:48:21 -342.572631 1.831085 BFGS: 956 11:48:21 -342.726814 1.502916 BFGS: 957 11:48:21 -342.883825 1.018158 BFGS: 958 11:48:22 -342.980710 0.380149 BFGS: 959 11:48:22 -342.987140 0.309824 BFGS: 960 11:48:22 -342.994147 0.261141 BFGS: 961 11:48:22 -342.999860 0.180839 BFGS: 962 11:48:22 -343.004375 0.113808 BFGS: 963 11:48:22 -343.006821 0.041538 BFGS: 964 11:48:22 -343.007147 0.013551 BFGS: 965 11:48:22 -343.007166 0.004309 BFGS: 966 11:48:22 -343.007172 0.001003 BFGS: 967 11:48:22 -343.007172 0.000548 BFGS: 968 11:48:22 -343.007172 0.000202 BFGS: 969 11:48:22 -343.007172 0.000051 BFGS: 970 11:48:22 -343.007172 0.000024 BFGS: 971 11:48:22 -343.007172 0.000006 BFGS: 972 11:48:22 -343.007172 0.000002 BFGS: 973 11:48:23 -343.007172 0.000000 BFGS: 974 11:48:23 -343.007172 0.000000 BFGS: 975 11:48:23 -343.007172 0.000000 BFGS: 976 11:48:23 -343.007172 0.000000 BFGS: 977 11:48:23 -343.007172 0.000000 Minimization converged after 977 steps. Maximum force component: 1.2656376440388568e-08 eV/Angstrom Maximum stress component: 3.2880926645275025e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.42406188e-01] [4.40645614e-29 9.41518053e-29 6.42406188e-01] [3.86564058e-30 2.13981376e-29 3.08459203e-01] [0.00000000e+00 0.00000000e+00 8.08459203e-01] [0.00000000e+00 0.00000000e+00 4.74804653e-01] [3.59618804e-30 0.00000000e+00 9.74804653e-01] [3.33333333e-01 6.66666667e-01 9.98126586e-02] [6.66666667e-01 3.33333333e-01 5.99812659e-01] [3.33333333e-01 6.66666667e-01 6.22789101e-01] [6.66666667e-01 3.33333333e-01 1.22789101e-01] [3.33333333e-01 6.66666667e-01 2.78002133e-01] [6.66666667e-01 3.33333333e-01 7.78002133e-01] [3.33333333e-01 6.66666667e-01 9.28472537e-01] [6.66666667e-01 3.33333333e-01 4.28472537e-01] [3.33333333e-01 6.66666667e-01 4.51498539e-01] [6.66666667e-01 3.33333333e-01 9.51498539e-01] [6.88128886e-30 1.49786963e-29 6.07753599e-02] [5.43783568e-30 8.55925502e-30 5.60775360e-01] [7.54582287e-30 1.71185100e-29 2.26261327e-01] [0.00000000e+00 0.00000000e+00 7.26261327e-01] [2.01298513e-29 3.42370201e-29 3.92896637e-01] [8.88355331e-29 1.71185100e-28 8.92896637e-01] [3.33333333e-01 6.66666667e-01 1.15265360e-02] [6.66666667e-01 3.33333333e-01 5.11526536e-01] [3.33333333e-01 6.66666667e-01 5.37042554e-01] [6.66666667e-01 3.33333333e-01 3.70425537e-02] [3.33333333e-01 6.66666667e-01 1.85023511e-01] [6.66666667e-01 3.33333333e-01 6.85023511e-01] [3.33333333e-01 6.66666667e-01 8.37443228e-01] [6.66666667e-01 3.33333333e-01 3.37443228e-01] [3.33333333e-01 6.66666667e-01 3.65429671e-01] [6.66666667e-01 3.33333333e-01 8.65429671e-01]] cellpar = Cell([[3.405522969302564, 1.458618179392563e-16, 2.078643292505524e-16], [-1.702761484651282, 2.9492694045874295, 1.4185405537187999e-14], [3.2376886295366024e-15, 2.298207164731335e-13, 25.310775485649618]]) forces = [[-6.54211411e-25 -4.64358271e-23 -5.11410291e-09] [-6.54211411e-25 -4.64358271e-23 -5.11410291e-09] [-6.62079559e-26 -4.69546914e-24 -5.17135616e-10] [-6.60360209e-26 -4.69556841e-24 -5.17135616e-10] [-2.23927702e-25 -1.58909825e-23 -1.75011678e-09] [-2.23827407e-25 -1.58911066e-23 -1.75011678e-09] [ 1.25253233e-24 8.89299315e-23 9.79407960e-09] [ 1.25304813e-24 8.89296337e-23 9.79407960e-09] [-8.92006538e-25 -6.33091264e-23 -6.97240488e-09] [-8.91762963e-25 -6.33093498e-23 -6.97240488e-09] [-3.33989176e-25 -2.37105908e-23 -2.61131133e-09] [-3.34053651e-25 -2.37105287e-23 -2.61131133e-09] [-6.40225691e-27 -4.44231124e-25 -4.89298383e-11] [-6.11569862e-27 -4.44330390e-25 -4.89298383e-11] [ 1.61928600e-24 1.14919187e-22 1.26563764e-08] [ 1.61878452e-24 1.14919460e-22 1.26563764e-08] [ 4.70071523e-25 3.33670672e-23 3.67480513e-09] [ 4.70071523e-25 3.33670672e-23 3.67480513e-09] [ 1.70219512e-25 1.20824303e-23 1.33067064e-09] [ 1.70217721e-25 1.20824334e-23 1.33067064e-09] [-1.23581126e-25 -8.77116164e-24 -9.65988960e-10] [-1.23581126e-25 -8.77116164e-24 -9.65988960e-10] [ 3.23637866e-25 2.29761095e-23 2.53041750e-09] [ 3.23775772e-25 2.29760195e-23 2.53041750e-09] [-8.92868042e-25 -6.33784149e-23 -6.98003580e-09] [-8.92871624e-25 -6.33784087e-23 -6.98003580e-09] [-2.78262656e-25 -1.97534445e-23 -2.17549876e-09] [-2.78281462e-25 -1.97534243e-23 -2.17549876e-09] [ 4.84248530e-25 3.43733931e-23 3.78563451e-09] [ 4.84247187e-25 3.43733954e-23 3.78563451e-09] [-8.48918388e-25 -6.02587384e-23 -6.63645742e-09] [-8.48925552e-25 -6.02587508e-23 -6.63645742e-09]] stress = [ 3.28809266e-11 3.28809266e-11 -7.29549455e-12 -2.60331183e-25 -8.74607350e-27 9.38917214e-27] energy per atom = -10.71897411901998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0