element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 09:59:10 -347.290866 22.334124 BFGS: 1 09:59:10 -385.200322 20.925576 BFGS: 2 09:59:10 -421.377520 19.411483 BFGS: 3 09:59:11 -445.461299 16.477883 BFGS: 4 09:59:11 -468.292302 14.735731 BFGS: 5 09:59:11 -487.321473 14.027182 BFGS: 6 09:59:11 -503.980651 12.274161 BFGS: 7 09:59:11 -518.608958 12.193319 BFGS: 8 09:59:12 -527.598234 9.222449 BFGS: 9 09:59:12 -535.771345 7.772348 BFGS: 10 09:59:12 -542.904179 7.102845 BFGS: 11 09:59:13 -548.657609 5.846169 BFGS: 12 09:59:13 -552.403579 3.983219 BFGS: 13 09:59:13 -555.318409 3.170662 BFGS: 14 09:59:14 -557.687856 3.130074 BFGS: 15 09:59:14 -559.380924 3.631616 BFGS: 16 09:59:15 -560.768354 4.084021 BFGS: 17 09:59:16 -562.107578 4.466388 BFGS: 18 09:59:18 -563.493066 4.770582 BFGS: 19 09:59:19 -564.930212 5.034855 BFGS: 20 09:59:20 -566.397194 5.254714 BFGS: 21 09:59:20 -567.873958 5.439399 BFGS: 22 09:59:21 -569.332952 5.579110 BFGS: 23 09:59:22 -570.760168 5.683575 BFGS: 24 09:59:22 -572.155662 5.744154 BFGS: 25 09:59:24 -573.541360 5.993095 BFGS: 26 09:59:26 -574.941072 6.199100 BFGS: 27 09:59:26 -576.373064 6.340922 BFGS: 28 09:59:27 -577.843292 6.385327 BFGS: 29 09:59:28 -579.347939 6.416369 BFGS: 30 09:59:29 -580.878570 6.368961 BFGS: 31 09:59:29 -582.429010 6.362025 BFGS: 32 09:59:30 -583.990042 6.259043 BFGS: 33 09:59:31 -585.557436 6.242293 BFGS: 34 09:59:33 -587.131490 6.145547 BFGS: 35 09:59:35 -588.708676 6.086293 BFGS: 36 09:59:36 -590.291292 6.010413 BFGS: 37 09:59:38 -591.877129 5.936038 BFGS: 38 09:59:38 -593.467002 5.868046 BFGS: 39 09:59:39 -595.108375 6.057412 BFGS: 40 09:59:39 -596.890978 6.002673 BFGS: 41 09:59:39 -598.674289 6.262375 BFGS: 42 09:59:40 -600.470455 6.536036 BFGS: 43 09:59:42 -602.298127 6.822903 BFGS: 44 09:59:42 -604.187679 7.129628 BFGS: 45 09:59:43 -606.193679 7.641161 BFGS: 46 09:59:46 -608.437410 9.325941 BFGS: 47 09:59:46 -610.680137 11.047507 BFGS: 48 09:59:47 -613.373394 12.754461 BFGS: 49 09:59:48 -616.441867 14.788329 BFGS: 50 09:59:49 -619.368979 16.195048 BFGS: 51 09:59:50 -621.643454 17.570624 BFGS: 52 09:59:53 -623.949145 19.397988 BFGS: 53 09:59:55 -626.227258 21.591540 BFGS: 54 09:59:57 -628.511350 23.860788 BFGS: 55 09:59:59 -630.796683 26.147776 BFGS: 56 10:00:01 -633.054332 28.392273 BFGS: 57 10:00:02 -635.301868 30.483224 BFGS: 58 10:00:03 -637.545260 32.636877 BFGS: 59 10:00:03 -639.798712 34.671293 BFGS: 60 10:00:05 -642.055646 36.760642 BFGS: 61 10:00:06 -644.301582 38.659919 BFGS: 62 10:00:07 -646.539895 40.506721 BFGS: 63 10:00:08 -648.704631 42.470591 BFGS: 64 10:00:10 -650.914921 43.619782 BFGS: 65 10:00:11 -652.997329 45.765031 BFGS: 66 10:00:13 -655.102501 47.121440 BFGS: 67 10:00:14 -657.157929 48.646156 BFGS: 68 10:00:15 -659.206566 50.346409 BFGS: 69 10:00:16 -661.234564 51.596607 BFGS: 70 10:00:17 -663.252426 53.154717 BFGS: 71 10:00:18 -665.248820 54.351034 BFGS: 72 10:00:19 -667.238343 55.626797 BFGS: 73 10:00:19 -669.208442 56.705564 BFGS: 74 10:00:20 -671.176907 57.686017 BFGS: 75 10:00:20 -673.137950 58.675913 BFGS: 76 10:00:21 -675.093510 59.420318 BFGS: 77 10:00:23 -677.048352 60.314702 BFGS: 78 10:00:24 -678.986204 60.765775 BFGS: 79 10:00:26 -680.925424 61.453094 BFGS: 80 10:00:28 -682.842293 61.650503 BFGS: 81 10:00:29 -684.761519 61.868697 BFGS: 82 10:00:30 -686.671933 61.972899 BFGS: 83 10:00:32 -688.582075 61.780317 BFGS: 84 10:00:33 -690.498078 61.732545 BFGS: 85 10:00:34 -692.410318 61.459598 BFGS: 86 10:00:35 -694.327407 61.209962 BFGS: 87 10:00:36 -696.241453 60.901641 BFGS: 88 10:00:37 -698.155365 60.557548 BFGS: 89 10:00:39 -700.066909 60.193192 BFGS: 90 10:00:41 -701.975246 59.788149 BFGS: 91 10:00:42 -703.881567 59.362591 BFGS: 92 10:00:46 -705.787566 58.903721 BFGS: 93 10:00:46 -707.692587 58.424719 BFGS: 94 10:00:48 -709.597369 57.905579 BFGS: 95 10:00:50 -711.501223 57.359994 BFGS: 96 10:00:50 -713.407088 56.789050 BFGS: 97 10:00:51 -715.313301 56.178594 BFGS: 98 10:00:52 -717.220448 55.551471 BFGS: 99 10:00:55 -719.127367 54.894852 BFGS: 100 10:00:57 -721.032906 54.216970 BFGS: 101 10:00:59 -722.936974 53.513621 BFGS: 102 10:01:00 -724.839061 52.789604 BFGS: 103 10:01:02 -726.737885 52.054220 BFGS: 104 10:01:04 -728.637837 51.297441 BFGS: 105 10:01:05 -730.532514 50.541934 BFGS: 106 10:01:06 -732.429654 49.760376 BFGS: 107 10:01:10 -734.322010 48.972328 BFGS: 108 10:01:12 -736.215060 48.188807 BFGS: 109 10:01:12 -738.103117 47.347990 BFGS: 110 10:01:14 -739.991373 46.591100 BFGS: 111 10:01:15 -741.871635 45.636566 BFGS: 112 10:01:16 -743.754279 44.918472 BFGS: 113 10:01:17 -745.632168 43.962418 BFGS: 114 10:01:19 -747.510734 43.295582 BFGS: 115 10:01:21 -749.390747 44.355192 BFGS: 116 10:01:22 -751.272179 45.308242 BFGS: 117 10:01:23 -753.154924 46.201254 BFGS: 118 10:01:24 -755.040044 47.055795 BFGS: 119 10:01:25 -756.923744 47.725687 BFGS: 120 10:01:26 -758.811957 48.564829 BFGS: 121 10:01:26 -760.693692 48.935328 BFGS: 122 10:01:26 -762.578750 49.779922 BFGS: 123 10:01:27 -764.454736 49.979132 BFGS: 124 10:01:28 -766.326400 50.600079 BFGS: 125 10:01:29 -768.193497 50.766878 BFGS: 126 10:01:30 -770.047173 51.162187 BFGS: 127 10:01:30 -771.900596 51.334597 BFGS: 128 10:01:31 -773.742276 51.492882 BFGS: 129 10:01:31 -775.579246 51.592094 BFGS: 130 10:01:32 -777.413811 51.657115 BFGS: 131 10:01:32 -779.244029 51.551423 BFGS: 132 10:01:33 -781.076469 51.491735 BFGS: 133 10:01:33 -782.906618 51.213730 BFGS: 134 10:01:34 -784.739601 51.918944 BFGS: 135 10:01:34 -786.571484 53.904495 BFGS: 136 10:01:34 -788.404891 55.939231 BFGS: 137 10:01:35 -790.234727 57.931437 BFGS: 138 10:01:35 -792.067532 59.967325 BFGS: 139 10:01:36 -793.892500 61.938124 BFGS: 140 10:01:36 -795.722020 63.933658 BFGS: 141 10:01:37 -797.547453 65.871457 BFGS: 142 10:01:38 -799.375328 67.794576 BFGS: 143 10:01:39 -801.202157 69.701468 BFGS: 144 10:01:40 -803.031780 71.496622 BFGS: 145 10:01:41 -804.864358 73.418639 BFGS: 146 10:01:42 -806.697286 74.980341 BFGS: 147 10:01:42 -808.536023 77.000415 BFGS: 148 10:01:43 -810.373302 78.381790 BFGS: 149 10:01:43 -812.217513 80.218922 BFGS: 150 10:01:44 -814.063097 81.664244 BFGS: 151 10:01:45 -815.915250 83.251839 BFGS: 152 10:01:46 -817.770873 84.668077 BFGS: 153 10:01:47 -819.634955 86.143719 BFGS: 154 10:01:48 -821.499465 87.489740 BFGS: 155 10:01:51 -823.371508 88.878753 BFGS: 156 10:01:52 -825.244515 90.193893 BFGS: 157 10:01:53 -827.122093 91.528372 BFGS: 158 10:01:54 -828.999463 92.780403 BFGS: 159 10:01:55 -830.880451 94.061137 BFGS: 160 10:01:56 -832.760754 95.220409 BFGS: 161 10:01:57 -834.645150 96.430311 BFGS: 162 10:01:59 -836.529087 97.471512 BFGS: 163 10:02:01 -838.415214 98.577502 BFGS: 164 10:02:02 -840.302709 99.495054 BFGS: 165 10:02:04 -842.187721 100.447866 BFGS: 166 10:02:05 -844.076842 101.221548 BFGS: 167 10:02:06 -845.961752 101.994266 BFGS: 168 10:02:07 -847.847846 102.584205 BFGS: 169 10:02:07 -849.730933 103.191999 BFGS: 170 10:02:09 -851.612444 103.559107 BFGS: 171 10:02:09 -853.492539 104.035074 BFGS: 172 10:02:10 -855.370072 104.182851 BFGS: 173 10:02:11 -857.247043 104.531298 BFGS: 174 10:02:12 -859.119806 104.480878 BFGS: 175 10:02:14 -860.989525 104.613923 BFGS: 176 10:02:15 -862.854059 104.490332 BFGS: 177 10:02:17 -864.712704 104.255664 BFGS: 178 10:02:17 -866.569147 104.142404 BFGS: 179 10:02:18 -868.420142 103.613481 BFGS: 180 10:02:20 -870.273165 103.413853 BFGS: 181 10:02:20 -872.126594 102.827026 BFGS: 182 10:02:20 -873.983779 102.418527 BFGS: 183 10:02:21 -875.842928 101.879656 BFGS: 184 10:02:21 -877.703295 101.317745 BFGS: 185 10:02:22 -879.562898 100.759430 BFGS: 186 10:02:22 -881.420869 100.087311 BFGS: 187 10:02:23 -883.274717 99.480338 BFGS: 188 10:02:23 -885.125307 98.681545 BFGS: 189 10:02:23 -886.968206 98.038086 BFGS: 190 10:02:24 -888.810189 97.132398 BFGS: 191 10:02:25 -890.645596 96.414348 BFGS: 192 10:02:26 -892.485209 95.494552 BFGS: 193 10:02:26 -894.322014 94.665171 BFGS: 194 10:02:27 -896.162856 93.760556 BFGS: 195 10:02:28 -898.000596 92.891300 BFGS: 196 10:02:28 -899.838122 91.957384 BFGS: 197 10:02:29 -901.670420 91.131957 BFGS: 198 10:02:30 -903.499040 90.180851 BFGS: 199 10:02:30 -905.324901 89.440458 BFGS: 200 10:02:31 -907.148259 88.556320 BFGS: 201 10:02:32 -908.975325 87.831470 BFGS: 202 10:02:32 -910.800360 87.038177 BFGS: 203 10:02:32 -912.627497 86.323801 BFGS: 204 10:02:32 -914.445888 85.580196 BFGS: 205 10:02:32 -916.262728 84.880029 BFGS: 206 10:02:33 -918.058914 84.202893 BFGS: 207 10:02:33 -919.851650 83.496249 BFGS: 208 10:02:35 -921.618562 82.877940 BFGS: 209 10:02:36 -923.374835 82.180104 BFGS: 210 10:02:37 -925.109526 81.567312 BFGS: 211 10:02:38 -926.829852 80.901039 BFGS: 212 10:02:38 -928.533433 80.253587 BFGS: 213 10:02:39 -930.225841 79.613322 BFGS: 214 10:02:40 -931.905571 78.948218 BFGS: 215 10:02:40 -933.579660 78.294352 BFGS: 216 10:02:41 -935.245242 77.638556 BFGS: 217 10:02:42 -936.908070 76.966161 BFGS: 218 10:02:44 -938.565870 76.315401 BFGS: 219 10:02:45 -940.220055 75.637190 BFGS: 220 10:02:46 -941.870511 74.985716 BFGS: 221 10:02:48 -943.513712 74.317621 BFGS: 222 10:02:48 -945.150253 73.659825 BFGS: 223 10:02:49 -946.776215 73.000624 BFGS: 224 10:02:50 -948.394425 72.334927 BFGS: 225 10:02:50 -950.004883 71.674236 BFGS: 226 10:02:51 -951.610262 71.013611 BFGS: 227 10:02:52 -953.212699 70.333010 BFGS: 228 10:02:52 -954.812014 69.676214 BFGS: 229 10:02:53 -956.411411 68.979195 BFGS: 230 10:02:54 -958.009181 68.315955 BFGS: 231 10:02:55 -959.606956 67.635387 BFGS: 232 10:02:56 -961.204175 66.967898 BFGS: 233 10:02:57 -962.800725 66.305709 BFGS: 234 10:02:58 -964.397473 65.647749 BFGS: 235 10:02:58 -965.993492 64.995276 BFGS: 236 10:02:59 -967.589357 64.356594 BFGS: 237 10:02:59 -969.186797 63.725634 BFGS: 238 10:03:00 -970.783665 63.096221 BFGS: 239 10:03:00 -972.381718 62.467389 BFGS: 240 10:03:01 -973.977656 61.844243 BFGS: 241 10:03:03 -975.573086 61.223291 BFGS: 242 10:03:04 -977.163975 60.616379 BFGS: 243 10:03:07 -978.753675 60.019210 BFGS: 244 10:03:09 -980.337511 59.431185 BFGS: 245 10:03:10 -981.921782 58.872029 BFGS: 246 10:03:11 -983.504186 58.305530 BFGS: 247 10:03:13 -985.089432 57.776628 BFGS: 248 10:03:15 -986.673606 57.261833 BFGS: 249 10:03:17 -988.261367 56.762012 BFGS: 250 10:03:18 -989.864270 56.285887 BFGS: 251 10:03:19 -991.495260 55.771932 BFGS: 252 10:03:19 -993.181353 55.380481 BFGS: 253 10:03:20 -994.981488 54.550995 BFGS: 254 10:03:21 -996.775119 53.584461 BFGS: 255 10:03:21 -998.773841 53.110170 BFGS: 256 10:03:21 -1001.127800 52.583527 BFGS: 257 10:03:21 -1004.091701 52.039257 BFGS: 258 10:03:21 -1008.141694 51.283912 BFGS: 259 10:03:21 -1011.840015 50.277993 BFGS: 260 10:03:22 -1016.835432 49.129949 BFGS: 261 10:03:22 -1021.883051 48.523509 BFGS: 262 10:03:25 -1030.163217 47.059365 BFGS: 263 10:03:26 -1039.961047 46.524362 BFGS: 264 10:03:27 -1046.720423 46.142603 BFGS: 265 10:03:27 -1051.096031 44.656257 BFGS: 266 10:03:28 -1055.415309 43.677041 BFGS: 267 10:03:29 -1059.603490 42.257608 BFGS: 268 10:03:29 -1063.974753 41.123920 BFGS: 269 10:03:29 -1068.554924 39.630615 BFGS: 270 10:03:30 -1073.477608 38.087973 BFGS: 271 10:03:31 -1078.770377 36.513066 BFGS: 272 10:03:33 -1084.423916 34.905839 BFGS: 273 10:03:35 -1090.387157 33.148510 BFGS: 274 10:03:37 -1096.540040 31.132966 BFGS: 275 10:03:38 -1102.251357 29.333573 BFGS: 276 10:03:39 -1107.394279 27.657599 BFGS: 277 10:03:40 -1112.427930 28.800758 BFGS: 278 10:03:41 -1118.443958 32.171966 BFGS: 279 10:03:41 -1124.230845 35.096805 BFGS: 280 10:03:42 -1129.605261 36.864665 BFGS: 281 10:03:43 -1134.822718 39.350449 BFGS: 282 10:03:43 -1139.996998 40.806468 BFGS: 283 10:03:44 -1145.217436 42.774765 BFGS: 284 10:03:44 -1150.471482 44.666190 BFGS: 285 10:03:45 -1155.783184 46.613419 BFGS: 286 10:03:45 -1161.148294 48.627325 BFGS: 287 10:03:46 -1166.545179 50.481618 BFGS: 288 10:03:47 -1171.936985 52.356471 BFGS: 289 10:03:48 -1177.233239 53.628533 BFGS: 290 10:03:49 -1182.525519 54.691808 BFGS: 291 10:03:50 -1187.704159 55.187887 BFGS: 292 10:03:51 -1192.840697 55.624801 BFGS: 293 10:03:51 -1197.571265 55.503271 BFGS: 294 10:03:52 -1201.519843 54.638183 BFGS: 295 10:03:53 -1205.218687 53.746601 BFGS: 296 10:03:54 -1208.982504 53.177876 BFGS: 297 10:03:55 -1212.851119 52.911926 BFGS: 298 10:03:55 -1216.762183 53.130546 BFGS: 299 10:03:56 -1220.781080 53.348421 BFGS: 300 10:03:57 -1224.793443 54.023882 BFGS: 301 10:03:58 -1228.752291 54.118799 BFGS: 302 10:03:59 -1232.649346 54.462085 BFGS: 303 10:03:59 -1236.379992 54.335601 BFGS: 304 10:04:01 -1240.007213 54.077101 BFGS: 305 10:04:02 -1243.479155 53.680684 BFGS: 306 10:04:03 -1246.853201 53.380190 BFGS: 307 10:04:05 -1250.117658 52.341529 BFGS: 308 10:04:05 -1253.305435 52.420366 BFGS: 309 10:04:06 -1256.360494 50.815718 BFGS: 310 10:04:07 -1259.282982 50.566310 BFGS: 311 10:04:08 -1261.983438 48.929191 BFGS: 312 10:04:08 -1264.528222 47.961905 BFGS: 313 10:04:08 -1266.919972 46.642883 BFGS: 314 10:04:08 -1269.178590 45.493514 BFGS: 315 10:04:09 -1271.305532 44.444168 BFGS: 316 10:04:10 -1273.328308 43.246586 BFGS: 317 10:04:10 -1275.254475 42.240224 BFGS: 318 10:04:11 -1277.103736 41.213223 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BFGS: 1940 10:28:06 -2271.383357 7.679110 BFGS: 1941 10:28:07 -2271.432549 7.639933 BFGS: 1942 10:28:09 -2271.481578 7.597177 BFGS: 1943 10:28:09 -2271.529738 7.555283 BFGS: 1944 10:28:10 -2271.577814 7.509921 BFGS: 1945 10:28:11 -2271.625077 7.463486 BFGS: 1946 10:28:12 -2271.672210 7.414626 BFGS: 1947 10:28:12 -2271.718595 7.363798 BFGS: 1948 10:28:13 -2271.764776 7.311948 BFGS: 1949 10:28:13 -2271.810317 7.257400 BFGS: 1950 10:28:14 -2271.855648 7.200653 BFGS: 1951 10:28:14 -2271.900354 7.141956 BFGS: 1952 10:28:15 -2271.944907 7.081353 BFGS: 1953 10:28:16 -2271.988927 7.019865 BFGS: 1954 10:28:16 -2272.032604 6.955861 BFGS: 1955 10:28:17 -2272.075893 6.887138 BFGS: 1956 10:28:18 -2272.118928 6.818013 BFGS: 1957 10:28:19 -2272.161537 6.747175 BFGS: 1958 10:28:20 -2272.204001 6.672729 BFGS: 1959 10:28:20 -2272.245978 6.593429 BFGS: 1960 10:28:21 -2272.288023 6.513787 BFGS: 1961 10:28:22 -2272.329803 6.428588 BFGS: 1962 10:28:24 -2272.371737 6.341573 BFGS: 1963 10:28:25 -2272.413417 6.250749 BFGS: 1964 10:28:26 -2272.455394 6.155877 BFGS: 1965 10:28:27 -2272.497384 6.056649 BFGS: 1966 10:28:28 -2272.539959 5.954555 BFGS: 1967 10:28:29 -2272.583090 5.844257 BFGS: 1968 10:28:30 -2272.627143 5.730794 BFGS: 1969 10:28:31 -2272.672587 5.606383 BFGS: 1970 10:28:31 -2272.719794 5.478113 BFGS: 1971 10:28:32 -2272.770371 5.347396 BFGS: 1972 10:28:32 -2272.825393 5.315331 BFGS: 1973 10:28:33 -2272.891568 5.190224 BFGS: 1974 10:28:34 -2272.963568 4.983923 BFGS: 1975 10:28:35 -2273.019023 4.764677 BFGS: 1976 10:28:36 -2273.056935 4.796630 BFGS: 1977 10:28:37 -2273.089277 4.836732 BFGS: 1978 10:28:38 -2273.119831 4.881478 BFGS: 1979 10:28:38 -2273.147830 4.929662 BFGS: 1980 10:28:39 -2273.174171 4.979875 BFGS: 1981 10:28:40 -2273.198066 5.032126 BFGS: 1982 10:28:41 -2273.220226 5.087862 BFGS: 1983 10:28:42 -2273.240096 5.146111 BFGS: 1984 10:28:43 -2273.258339 5.208486 BFGS: 1985 10:28:44 -2273.274728 5.276940 BFGS: 1986 10:28:46 -2273.290528 5.355622 BFGS: 1987 10:28:47 -2273.307607 5.455022 BFGS: 1988 10:28:48 -2273.326913 5.540406 BFGS: 1989 10:28:49 -2273.371350 5.669913 BFGS: 1990 10:28:49 -2273.400410 5.703430 BFGS: 1991 10:28:50 -2273.426590 5.714506 BFGS: 1992 10:28:50 -2273.451491 5.711105 BFGS: 1993 10:28:51 -2273.476080 5.700993 BFGS: 1994 10:28:52 -2273.500473 5.685514 BFGS: 1995 10:28:52 -2273.524881 5.667241 BFGS: 1996 10:28:53 -2273.549356 5.645591 BFGS: 1997 10:28:53 -2273.574041 5.621337 BFGS: 1998 10:28:54 -2273.598931 5.596883 BFGS: 1999 10:28:55 -2273.624168 5.569845 BFGS: 2000 10:28:56 -2273.649800 5.541429 BFGS: 2001 10:28:57 -2273.675928 5.511437 BFGS: 2002 10:28:58 -2273.702559 5.480505 BFGS: 2003 10:28:59 -2273.729900 5.447485 BFGS: 2004 10:29:00 -2273.757957 5.413689 BFGS: 2005 10:29:00 -2273.786844 5.378421 BFGS: 2006 10:29:00 -2273.816650 5.342553 BFGS: 2007 10:29:00 -2273.847404 5.305513 BFGS: 2008 10:29:01 -2273.879153 5.267196 BFGS: 2009 10:29:02 -2273.912084 5.227402 BFGS: 2010 10:29:03 -2273.946211 5.187011 BFGS: 2011 10:29:04 -2273.981556 5.145931 BFGS: 2012 10:29:04 -2274.018194 5.105170 BFGS: 2013 10:29:05 -2274.056290 5.116221 BFGS: 2014 10:29:06 -2274.095846 5.132832 BFGS: 2015 10:29:07 -2274.136909 5.147573 BFGS: 2016 10:29:08 -2274.179568 5.161134 BFGS: 2017 10:29:08 -2274.223927 5.172957 BFGS: 2018 10:29:08 -2274.269887 5.183093 BFGS: 2019 10:29:09 -2274.317512 5.192393 BFGS: 2020 10:29:09 -2274.366856 5.199536 BFGS: 2021 10:29:10 -2274.417419 5.205378 BFGS: 2022 10:29:11 -2274.470257 5.209874 BFGS: 2023 10:29:12 -2274.524785 5.213557 BFGS: 2024 10:29:12 -2274.581052 5.215993 BFGS: 2025 10:29:12 -2274.639014 5.217545 BFGS: 2026 10:29:13 -2274.698906 5.216469 BFGS: 2027 10:29:14 -2274.760336 5.215585 BFGS: 2028 10:29:14 -2274.823657 5.212909 BFGS: 2029 10:29:15 -2274.888837 5.208866 BFGS: 2030 10:29:16 -2274.955736 5.204158 BFGS: 2031 10:29:16 -2275.024274 5.197853 BFGS: 2032 10:29:17 -2275.094434 5.191080 BFGS: 2033 10:29:18 -2275.166164 5.183075 BFGS: 2034 10:29:18 -2275.238823 5.175566 BFGS: 2035 10:29:20 -2275.312860 5.165619 BFGS: 2036 10:29:21 -2275.388189 5.156353 BFGS: 2037 10:29:22 -2275.464681 5.145632 BFGS: 2038 10:29:23 -2275.542158 5.134802 BFGS: 2039 10:29:24 -2275.620507 5.123066 BFGS: 2040 10:29:25 -2275.699566 5.111280 BFGS: 2041 10:29:26 -2275.779201 5.098883 BFGS: 2042 10:29:27 -2275.859277 5.086618 BFGS: 2043 10:29:29 -2275.939331 5.073509 BFGS: 2044 10:29:30 -2276.019612 5.061627 BFGS: 2045 10:29:31 -2276.099994 5.049154 BFGS: 2046 10:29:32 -2276.180227 5.037309 BFGS: 2047 10:29:33 -2276.259862 5.025496 BFGS: 2048 10:29:33 -2276.339400 5.014410 BFGS: 2049 10:29:36 -2276.418377 5.003566 BFGS: 2050 10:29:37 -2276.496798 4.993085 BFGS: 2051 10:29:39 -2276.574818 4.983211 BFGS: 2052 10:29:40 -2276.652205 4.973902 BFGS: 2053 10:29:42 -2276.729195 4.965290 BFGS: 2054 10:29:43 -2276.806482 4.957340 BFGS: 2055 10:29:44 -2276.884490 4.949237 BFGS: 2056 10:29:45 -2276.963384 4.941328 BFGS: 2057 10:29:46 -2277.044947 4.933229 BFGS: 2058 10:29:47 -2277.126217 4.925991 BFGS: 2059 10:29:48 -2277.207341 4.910810 BFGS: 2060 10:29:49 -2277.289848 4.906544 BFGS: 2061 10:29:50 -2277.372131 4.900472 BFGS: 2062 10:29:51 -2277.454397 4.894892 BFGS: 2063 10:29:52 -2277.537191 4.890432 BFGS: 2064 10:29:53 -2277.619594 4.884899 BFGS: 2065 10:29:53 -2277.702859 4.880815 BFGS: 2066 10:29:55 -2277.786558 4.875222 BFGS: 2067 10:29:55 -2277.870647 4.873137 BFGS: 2068 10:29:56 -2277.955192 4.867444 BFGS: 2069 10:29:57 -2278.040547 4.866372 BFGS: 2070 10:29:57 -2278.125841 4.860045 BFGS: 2071 10:29:58 -2278.212450 4.864428 BFGS: 2072 10:29:59 -2278.299248 4.855669 BFGS: 2073 10:30:00 -2278.387661 4.857883 BFGS: 2074 10:30:02 -2278.476025 4.848490 BFGS: 2075 10:30:03 -2278.566381 4.854140 BFGS: 2076 10:30:04 -2278.656584 4.843530 BFGS: 2077 10:30:05 -2278.749660 4.852354 BFGS: 2078 10:30:06 -2278.841696 4.844842 BFGS: 2079 10:30:06 -2278.937041 4.856713 BFGS: 2080 10:30:07 -2279.031858 4.842323 BFGS: 2081 10:30:07 -2279.130057 4.855521 BFGS: 2082 10:30:08 -2279.227393 4.842340 BFGS: 2083 10:30:10 -2279.328339 4.856300 BFGS: 2084 10:30:10 -2279.428865 4.858310 BFGS: 2085 10:30:11 -2279.533201 4.922058 BFGS: 2086 10:30:11 -2279.637335 4.974289 BFGS: 2087 10:30:11 -2279.744963 5.045119 BFGS: 2088 10:30:12 -2279.851925 5.090854 BFGS: 2089 10:30:12 -2279.963378 5.170279 BFGS: 2090 10:30:13 -2280.073576 5.207256 BFGS: 2091 10:30:13 -2280.187987 5.300319 BFGS: 2092 10:30:14 -2280.302191 5.332193 BFGS: 2093 10:30:15 -2280.420263 5.443059 BFGS: 2094 10:30:15 -2280.539915 5.471757 BFGS: 2095 10:30:16 -2280.658798 5.650513 BFGS: 2096 10:30:17 -2280.738707 5.598739 BFGS: 2097 10:30:17 -2280.782113 5.801327 BFGS: 2098 10:30:18 -2280.820347 5.814357 BFGS: 2099 10:30:19 -2280.858639 5.833130 BFGS: 2100 10:30:21 -2280.894860 5.818157 BFGS: 2101 10:30:21 -2280.930976 5.825255 BFGS: 2102 10:30:22 -2280.965292 5.802344 BFGS: 2103 10:30:23 -2280.998797 5.804513 BFGS: 2104 10:30:25 -2281.030981 5.778478 BFGS: 2105 10:30:25 -2281.062044 5.777298 BFGS: 2106 10:30:26 -2281.091914 5.751238 BFGS: 2107 10:30:27 -2281.120717 5.744661 BFGS: 2108 10:30:28 -2281.148468 5.719274 BFGS: 2109 10:30:29 -2281.175173 5.708022 BFGS: 2110 10:30:29 -2281.201001 5.681752 BFGS: 2111 10:30:30 -2281.226022 5.664599 BFGS: 2112 10:30:31 -2281.250408 5.636773 BFGS: 2113 10:30:31 -2281.274264 5.615888 BFGS: 2114 10:30:33 -2281.297770 5.585470 BFGS: 2115 10:30:34 -2281.321095 5.556034 BFGS: 2116 10:30:35 -2281.344539 5.518730 BFGS: 2117 10:30:36 -2281.368365 5.480131 BFGS: 2118 10:30:37 -2281.393063 5.433655 BFGS: 2119 10:30:38 -2281.419033 5.383302 BFGS: 2120 10:30:39 -2281.447239 5.315575 BFGS: 2121 10:30:40 -2281.478319 5.240180 BFGS: 2122 10:30:41 -2281.513099 5.146432 BFGS: 2123 10:30:42 -2281.554548 5.023832 BFGS: 2124 10:30:44 -2281.606928 5.078604 BFGS: 2125 10:30:45 -2281.684786 5.264106 BFGS: 2126 10:30:47 -2281.806445 5.592791 BFGS: 2127 10:30:49 -2281.852793 5.680815 BFGS: 2128 10:30:51 -2281.896322 5.727179 BFGS: 2129 10:30:55 -2281.939070 5.762158 BFGS: 2130 10:30:58 -2281.980736 5.791915 BFGS: 2131 10:30:59 -2282.021084 5.818638 BFGS: 2132 10:31:01 -2282.059838 5.845893 BFGS: 2133 10:31:02 -2282.096898 5.872770 BFGS: 2134 10:31:05 -2282.132090 5.899748 BFGS: 2135 10:31:08 -2282.165196 5.927689 BFGS: 2136 10:31:09 -2282.196190 5.952431 BFGS: 2137 10:31:14 -2282.224987 5.980148 BFGS: 2138 10:31:15 -2282.251604 6.003934 BFGS: 2139 10:31:16 -2282.276060 6.030960 BFGS: 2140 10:31:18 -2282.298495 6.052864 BFGS: 2141 10:31:19 -2282.319068 6.080594 BFGS: 2142 10:31:21 -2282.338179 6.099316 BFGS: 2143 10:31:22 -2282.356454 6.123604 BFGS: 2144 10:31:23 -2282.374781 6.132993 BFGS: 2145 10:31:25 -2282.394416 6.152508 BFGS: 2146 10:31:26 -2282.418062 6.144570 BFGS: 2147 10:31:26 -2282.450404 6.154020 BFGS: 2148 10:31:27 -2282.499483 6.072284 BFGS: 2149 10:31:28 -2282.553789 6.092640 BFGS: 2150 10:31:28 -2282.585127 5.973604 BFGS: 2151 10:31:30 -2282.614160 5.978324 BFGS: 2152 10:31:35 -2282.643659 5.907325 BFGS: 2153 10:31:36 -2282.676228 5.878514 BFGS: 2154 10:31:39 -2282.714046 5.829440 BFGS: 2155 10:31:40 -2282.761244 5.781244 BFGS: 2156 10:31:41 -2282.824624 5.740850 BFGS: 2157 10:31:43 -2282.922915 5.659214 BFGS: 2158 10:31:45 -2283.030853 5.674728 BFGS: 2159 10:31:46 -2283.093782 5.668917 BFGS: 2160 10:31:48 -2283.150521 5.726831 BFGS: 2161 10:31:51 -2283.202631 5.758749 BFGS: 2162 10:31:52 -2283.253307 5.882793 BFGS: 2163 10:31:53 -2283.303406 6.020287 BFGS: 2164 10:31:53 -2283.354346 6.188875 BFGS: 2165 10:31:54 -2283.407802 6.374447 BFGS: 2166 10:31:55 -2283.464335 6.587307 BFGS: 2167 10:31:57 -2283.528831 6.798353 BFGS: 2168 10:31:58 -2283.604802 6.994624 BFGS: 2169 10:31:59 -2283.695545 7.222275 BFGS: 2170 10:31:59 -2283.800807 7.372539 BFGS: 2171 10:32:00 -2283.923262 7.508388 BFGS: 2172 10:32:00 -2284.022964 7.323934 BFGS: 2173 10:32:01 -2284.106472 7.211899 BFGS: 2174 10:32:02 -2284.190509 7.036730 BFGS: 2175 10:32:03 -2284.276931 7.333762 BFGS: 2176 10:32:04 -2284.365310 7.153794 BFGS: 2177 10:32:06 -2284.461779 7.427718 BFGS: 2178 10:32:07 -2284.558721 7.218427 BFGS: 2179 10:32:08 -2284.667809 7.459359 BFGS: 2180 10:32:09 -2284.771208 7.117306 BFGS: 2181 10:32:10 -2284.891759 7.433201 BFGS: 2182 10:32:11 -2284.996483 6.981486 BFGS: 2183 10:32:12 -2285.117617 7.092035 BFGS: 2184 10:32:12 -2285.222372 7.112638 BFGS: 2185 10:32:14 -2285.306392 7.318858 BFGS: 2186 10:32:14 -2285.363999 7.486021 BFGS: 2187 10:32:15 -2285.437139 7.823856 BFGS: 2188 10:32:16 -2285.488128 7.957231 BFGS: 2189 10:32:19 -2285.516079 8.261658 BFGS: 2190 10:32:21 -2285.530859 8.170621 BFGS: 2191 10:32:22 -2285.553388 8.118956 BFGS: 2192 10:32:23 -2285.573997 8.065390 BFGS: 2193 10:32:24 -2285.593494 8.037167 BFGS: 2194 10:32:25 -2285.611699 7.967565 BFGS: 2195 10:32:25 -2285.630090 7.923002 BFGS: 2196 10:32:26 -2285.649446 7.823659 BFGS: 2197 10:32:27 -2285.671214 7.751046 BFGS: 2198 10:32:27 -2285.696335 7.631171 BFGS: 2199 10:32:28 -2285.726119 7.533102 BFGS: 2200 10:32:30 -2285.760648 7.410540 BFGS: 2201 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5.272180 BFGS: 2249 10:33:20 -2288.636902 4.899909 BFGS: 2250 10:33:21 -2288.910873 4.421004 BFGS: 2251 10:33:22 -2289.323125 3.641824 BFGS: 2252 10:33:22 -2289.769916 3.430110 BFGS: 2253 10:33:23 -2289.992854 3.246590 BFGS: 2254 10:33:23 -2290.105308 3.109086 BFGS: 2255 10:33:24 -2290.190255 2.974508 BFGS: 2256 10:33:24 -2290.263545 2.849788 BFGS: 2257 10:33:25 -2290.328964 2.725138 BFGS: 2258 10:33:26 -2290.389023 2.608757 BFGS: 2259 10:33:29 -2290.444129 2.490065 BFGS: 2260 10:33:30 -2290.495317 2.379880 BFGS: 2261 10:33:35 -2290.542384 2.291268 BFGS: 2262 10:33:36 -2290.586198 2.206651 BFGS: 2263 10:33:37 -2290.626214 2.128200 BFGS: 2264 10:33:38 -2290.663109 2.043407 BFGS: 2265 10:33:39 -2290.696350 1.965892 BFGS: 2266 10:33:40 -2290.726619 1.966953 BFGS: 2267 10:33:41 -2290.753438 1.983326 BFGS: 2268 10:33:42 -2290.777162 2.017770 BFGS: 2269 10:33:42 -2290.797540 2.026208 BFGS: 2270 10:33:43 -2290.814937 2.048421 BFGS: 2271 10:33:44 -2290.829134 2.050448 BFGS: 2272 10:33:44 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-2291.892155 1.000865 BFGS: 9778 12:23:20 -2291.892155 1.000865 BFGS: 9779 12:23:21 -2291.892155 1.000865 BFGS: 9780 12:23:22 -2291.892155 1.000865 BFGS: 9781 12:23:22 -2291.892155 1.000865 BFGS: 9782 12:23:23 -2291.892155 1.000865 BFGS: 9783 12:23:24 -2291.892155 1.000865 BFGS: 9784 12:23:24 -2291.892155 1.000865 BFGS: 9785 12:23:25 -2291.892155 1.000865 BFGS: 9786 12:23:26 -2291.892155 1.000865 BFGS: 9787 12:23:26 -2291.892155 1.000865 BFGS: 9788 12:23:27 -2291.892155 1.000865 BFGS: 9789 12:23:27 -2291.892155 1.000865 BFGS: 9790 12:23:28 -2291.892155 1.000865 BFGS: 9791 12:23:28 -2291.892155 1.000865 BFGS: 9792 12:23:29 -2291.892155 1.000865 BFGS: 9793 12:23:30 -2291.892155 1.000865 BFGS: 9794 12:23:30 -2291.892155 1.000865 BFGS: 9795 12:23:31 -2291.892155 1.000865 BFGS: 9796 12:23:31 -2291.892155 1.000865 BFGS: 9797 12:23:31 -2291.892155 1.000865 BFGS: 9798 12:23:32 -2291.892155 1.000865 BFGS: 9799 12:23:32 -2291.892155 1.000865 BFGS: 9800 12:23:33 -2291.892155 1.000865 BFGS: 9801 12:23:33 -2291.892155 1.000865 BFGS: 9802 12:23:34 -2291.892155 1.000865 BFGS: 9803 12:23:34 -2291.892155 1.000865 BFGS: 9804 12:23:35 -2291.892155 1.000865 BFGS: 9805 12:23:37 -2291.892155 1.000865 BFGS: 9806 12:23:38 -2291.892155 1.000865 BFGS: 9807 12:23:41 -2291.892155 1.000865 BFGS: 9808 12:23:42 -2291.892155 1.000865 BFGS: 9809 12:23:43 -2291.892155 1.000865 BFGS: 9810 12:23:44 -2291.892155 1.000865 BFGS: 9811 12:23:44 -2291.892155 1.000865 BFGS: 9812 12:23:45 -2291.892155 1.000865 BFGS: 9813 12:23:46 -2291.892155 1.000865 BFGS: 9814 12:23:47 -2291.892155 1.000865 BFGS: 9815 12:23:47 -2291.892155 1.000865 BFGS: 9816 12:23:49 -2291.892155 1.000865 BFGS: 9817 12:23:49 -2291.892155 1.000865 BFGS: 9818 12:23:50 -2291.892155 1.000865 BFGS: 9819 12:23:50 -2291.892155 1.000865 BFGS: 9820 12:23:51 -2291.892155 1.000865 BFGS: 9821 12:23:51 -2291.892155 1.000865 BFGS: 9822 12:23:52 -2291.892155 1.000865 BFGS: 9823 12:23:53 -2291.892155 1.000865 BFGS: 9824 12:23:54 -2291.892155 1.000865 BFGS: 9825 12:23:54 -2291.892155 1.000865 BFGS: 9826 12:23:55 -2291.892155 1.000865 BFGS: 9827 12:23:55 -2291.892155 1.000865 BFGS: 9828 12:23:56 -2291.892155 1.000865 BFGS: 9829 12:23:56 -2291.892155 1.000865 BFGS: 9830 12:23:57 -2291.892155 1.000865 BFGS: 9831 12:23:57 -2291.892155 1.000865 BFGS: 9832 12:23:58 -2291.892155 1.000865 BFGS: 9833 12:23:58 -2291.892155 1.000865 BFGS: 9834 12:23:59 -2291.892155 1.000865 BFGS: 9835 12:23:59 -2291.892155 1.000865 BFGS: 9836 12:23:59 -2291.892155 1.000865 BFGS: 9837 12:24:00 -2291.892155 1.000865 BFGS: 9838 12:24:00 -2291.892155 1.000865 BFGS: 9839 12:24:00 -2291.892155 1.000865 BFGS: 9840 12:24:01 -2291.892155 1.000865 BFGS: 9841 12:24:01 -2291.892155 1.000865 BFGS: 9842 12:24:02 -2291.892155 1.000865 BFGS: 9843 12:24:03 -2291.892155 1.000865 BFGS: 9844 12:24:04 -2291.892155 1.000865 BFGS: 9845 12:24:05 -2291.892155 1.000865 BFGS: 9846 12:24:06 -2291.892155 1.000865 BFGS: 9847 12:24:08 -2291.892155 1.000865 BFGS: 9848 12:24:10 -2291.892155 1.000865 BFGS: 9849 12:24:11 -2291.892155 1.000865 BFGS: 9850 12:24:12 -2291.892155 1.000865 BFGS: 9851 12:24:12 -2291.892155 1.000865 BFGS: 9852 12:24:13 -2291.892155 1.000865 BFGS: 9853 12:24:14 -2291.892155 1.000865 BFGS: 9854 12:24:14 -2291.892155 1.000865 BFGS: 9855 12:24:15 -2291.892155 1.000865 BFGS: 9856 12:24:15 -2291.892155 1.000865 BFGS: 9857 12:24:16 -2291.892155 1.000865 BFGS: 9858 12:24:17 -2291.892155 1.000865 BFGS: 9859 12:24:17 -2291.892155 1.000865 BFGS: 9860 12:24:18 -2291.892155 1.000865 BFGS: 9861 12:24:18 -2291.892155 1.000865 BFGS: 9862 12:24:19 -2291.892155 1.000865 BFGS: 9863 12:24:19 -2291.892155 1.000865 BFGS: 9864 12:24:19 -2291.892155 1.000865 BFGS: 9865 12:24:20 -2291.892155 1.000865 BFGS: 9866 12:24:20 -2291.892155 1.000865 BFGS: 9867 12:24:21 -2291.892155 1.000865 BFGS: 9868 12:24:22 -2291.892155 1.000865 BFGS: 9869 12:24:22 -2291.892155 1.000865 BFGS: 9870 12:24:23 -2291.892155 1.000865 BFGS: 9871 12:24:24 -2291.892155 1.000865 BFGS: 9872 12:24:24 -2291.892155 1.000865 BFGS: 9873 12:24:25 -2291.892155 1.000865 BFGS: 9874 12:24:25 -2291.892155 1.000865 BFGS: 9875 12:24:26 -2291.892155 1.000865 BFGS: 9876 12:24:26 -2291.892155 1.000865 BFGS: 9877 12:24:27 -2291.892155 1.000865 BFGS: 9878 12:24:27 -2291.892155 1.000865 BFGS: 9879 12:24:28 -2291.892155 1.000865 BFGS: 9880 12:24:29 -2291.892155 1.000865 BFGS: 9881 12:24:30 -2291.892155 1.000865 BFGS: 9882 12:24:30 -2291.892155 1.000865 BFGS: 9883 12:24:31 -2291.892155 1.000865 BFGS: 9884 12:24:32 -2291.892155 1.000865 BFGS: 9885 12:24:32 -2291.892155 1.000865 BFGS: 9886 12:24:33 -2291.892155 1.000865 BFGS: 9887 12:24:33 -2291.892155 1.000865 BFGS: 9888 12:24:34 -2291.892155 1.000865 BFGS: 9889 12:24:34 -2291.892155 1.000865 BFGS: 9890 12:24:35 -2291.892155 1.000865 BFGS: 9891 12:24:35 -2291.892155 1.000865 BFGS: 9892 12:24:36 -2291.892155 1.000865 BFGS: 9893 12:24:36 -2291.892155 1.000865 BFGS: 9894 12:24:37 -2291.892155 1.000865 BFGS: 9895 12:24:37 -2291.892155 1.000865 BFGS: 9896 12:24:37 -2291.892155 1.000865 BFGS: 9897 12:24:38 -2291.892155 1.000865 BFGS: 9898 12:24:38 -2291.892155 1.000865 BFGS: 9899 12:24:38 -2291.892155 1.000864 BFGS: 9900 12:24:39 -2291.892155 1.000864 BFGS: 9901 12:24:39 -2291.892155 1.000864 BFGS: 9902 12:24:40 -2291.892155 1.000864 BFGS: 9903 12:24:40 -2291.892155 1.000864 BFGS: 9904 12:24:41 -2291.892155 1.000864 BFGS: 9905 12:24:41 -2291.892155 1.000864 BFGS: 9906 12:24:41 -2291.892155 1.000864 BFGS: 9907 12:24:42 -2291.892155 1.000864 BFGS: 9908 12:24:42 -2291.892155 1.000864 BFGS: 9909 12:24:43 -2291.892155 1.000864 BFGS: 9910 12:24:44 -2291.892155 1.000864 BFGS: 9911 12:24:44 -2291.892155 1.000864 BFGS: 9912 12:24:45 -2291.892155 1.000864 BFGS: 9913 12:24:45 -2291.892155 1.000864 BFGS: 9914 12:24:46 -2291.892155 1.000864 BFGS: 9915 12:24:46 -2291.892155 1.000864 BFGS: 9916 12:24:47 -2291.892155 1.000864 BFGS: 9917 12:24:48 -2291.892155 1.000864 BFGS: 9918 12:24:48 -2291.892155 1.000864 BFGS: 9919 12:24:49 -2291.892155 1.000864 BFGS: 9920 12:24:49 -2291.892155 1.000864 BFGS: 9921 12:24:50 -2291.892155 1.000864 BFGS: 9922 12:24:50 -2291.892155 1.000864 BFGS: 9923 12:24:50 -2291.892155 1.000864 BFGS: 9924 12:24:51 -2291.892155 1.000864 BFGS: 9925 12:24:51 -2291.892155 1.000864 BFGS: 9926 12:24:51 -2291.892155 1.000864 BFGS: 9927 12:24:52 -2291.892155 1.000864 BFGS: 9928 12:24:52 -2291.892155 1.000864 BFGS: 9929 12:24:52 -2291.892155 1.000864 BFGS: 9930 12:24:53 -2291.892155 1.000864 BFGS: 9931 12:24:54 -2291.892155 1.000864 BFGS: 9932 12:24:55 -2291.892155 1.000864 BFGS: 9933 12:24:55 -2291.892155 1.000864 BFGS: 9934 12:24:57 -2291.892155 1.000864 BFGS: 9935 12:24:58 -2291.892155 1.000864 BFGS: 9936 12:24:59 -2291.892155 1.000864 BFGS: 9937 12:25:00 -2291.892155 1.000864 BFGS: 9938 12:25:00 -2291.892155 1.000864 BFGS: 9939 12:25:01 -2291.892155 1.000864 BFGS: 9940 12:25:01 -2291.892155 1.000864 BFGS: 9941 12:25:01 -2291.892155 1.000864 BFGS: 9942 12:25:02 -2291.892155 1.000864 BFGS: 9943 12:25:02 -2291.892155 1.000864 BFGS: 9944 12:25:03 -2291.892155 1.000864 BFGS: 9945 12:25:03 -2291.892155 1.000864 BFGS: 9946 12:25:04 -2291.892155 1.000864 BFGS: 9947 12:25:04 -2291.892155 1.000864 BFGS: 9948 12:25:04 -2291.892155 1.000864 BFGS: 9949 12:25:05 -2291.892155 1.000864 BFGS: 9950 12:25:05 -2291.892155 1.000864 BFGS: 9951 12:25:06 -2291.892155 1.000864 BFGS: 9952 12:25:06 -2291.892155 1.000864 BFGS: 9953 12:25:07 -2291.892155 1.000864 BFGS: 9954 12:25:07 -2291.892155 1.000864 BFGS: 9955 12:25:08 -2291.892155 1.000864 BFGS: 9956 12:25:08 -2291.892155 1.000864 BFGS: 9957 12:25:09 -2291.892155 1.000864 BFGS: 9958 12:25:09 -2291.892155 1.000864 BFGS: 9959 12:25:09 -2291.892155 1.000864 BFGS: 9960 12:25:10 -2291.892155 1.000864 BFGS: 9961 12:25:10 -2291.892155 1.000864 BFGS: 9962 12:25:11 -2291.892155 1.000864 BFGS: 9963 12:25:11 -2291.892155 1.000864 BFGS: 9964 12:25:11 -2291.892155 1.000864 BFGS: 9965 12:25:12 -2291.892155 1.000864 BFGS: 9966 12:25:12 -2291.892155 1.000864 BFGS: 9967 12:25:12 -2291.892155 1.000864 BFGS: 9968 12:25:13 -2291.892155 1.000864 BFGS: 9969 12:25:13 -2291.892155 1.000864 BFGS: 9970 12:25:14 -2291.892155 1.000864 BFGS: 9971 12:25:14 -2291.892155 1.000864 BFGS: 9972 12:25:14 -2291.892155 1.000864 BFGS: 9973 12:25:15 -2291.892155 1.000864 BFGS: 9974 12:25:15 -2291.892155 1.000864 BFGS: 9975 12:25:16 -2291.892155 1.000864 BFGS: 9976 12:25:16 -2291.892155 1.000864 BFGS: 9977 12:25:16 -2291.892155 1.000864 BFGS: 9978 12:25:17 -2291.892155 1.000864 BFGS: 9979 12:25:18 -2291.892155 1.000864 BFGS: 9980 12:25:18 -2291.892155 1.000864 BFGS: 9981 12:25:18 -2291.892155 1.000864 BFGS: 9982 12:25:19 -2291.892155 1.000864 BFGS: 9983 12:25:20 -2291.892155 1.000864 BFGS: 9984 12:25:21 -2291.892155 1.000864 BFGS: 9985 12:25:22 -2291.892155 1.000864 BFGS: 9986 12:25:23 -2291.892155 1.000864 BFGS: 9987 12:25:23 -2291.892155 1.000864 BFGS: 9988 12:25:24 -2291.892155 1.000864 BFGS: 9989 12:25:25 -2291.892155 1.000864 BFGS: 9990 12:25:25 -2291.892155 1.000864 BFGS: 9991 12:25:26 -2291.892155 1.000864 BFGS: 9992 12:25:26 -2291.892155 1.000864 BFGS: 9993 12:25:26 -2291.892155 1.000864 BFGS: 9994 12:25:27 -2291.892155 1.000864 BFGS: 9995 12:25:27 -2291.892155 1.000864 BFGS: 9996 12:25:28 -2291.892155 1.000864 BFGS: 9997 12:25:28 -2291.892155 1.000864 BFGS: 9998 12:25:29 -2291.892155 1.000864 BFGS: 9999 12:25:29 -2291.892155 1.000864 BFGS: 10000 12:25:30 -2291.892155 1.000864 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5089018495760749 eV/Angstrom Maximum stress component: 0.049090889294633434 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.01611223e-01 2.37561419e-30] [0.00000000e+00 2.98388777e-01 0.00000000e+00] [5.45983552e-01 1.32811333e-30 9.39355576e-01] [4.54016448e-01 0.00000000e+00 6.06444239e-02] [3.99860509e-01 0.00000000e+00 4.87948109e-01] [6.00139491e-01 0.00000000e+00 5.12051891e-01] [4.82930148e-01 0.00000000e+00 2.18153858e-01] [5.17069852e-01 0.00000000e+00 7.81846142e-01] [6.31301969e-01 0.00000000e+00 2.64856360e-01] [3.68698031e-01 0.00000000e+00 7.35143640e-01] [8.06246262e-01 5.00000000e-01 1.97230007e-01] [1.93753738e-01 5.00000000e-01 8.02769993e-01] [3.40333725e-01 5.00000000e-01 1.67041962e-01] [6.59666275e-01 5.00000000e-01 8.32958038e-01] [7.75639359e-01 5.00000000e-01 9.48911992e-01] [2.24360641e-01 5.00000000e-01 5.10880078e-02] [6.93707500e-01 2.52661596e-01 6.19918350e-01] [3.06292500e-01 2.52661596e-01 3.80081650e-01] [3.06292500e-01 7.47338404e-01 3.80081650e-01] [6.93707500e-01 7.47338404e-01 6.19918350e-01] [8.41896579e-01 9.12636823e-01 2.66315463e-01] [1.58103421e-01 9.12636823e-01 7.33684537e-01] [1.58103421e-01 8.73631766e-02 7.33684537e-01] [8.41896579e-01 8.73631766e-02 2.66315463e-01] [5.55220661e-02 5.84355767e-01 9.18420119e-01] [9.44477934e-01 5.84355767e-01 8.15798811e-02] [9.44477934e-01 4.15644233e-01 8.15798811e-02] [5.55220661e-02 4.15644233e-01 9.18420119e-01] [4.88106997e-01 9.13672600e-01 3.80518625e-01] [5.11893003e-01 9.13672600e-01 6.19481375e-01] [5.11893003e-01 8.63274000e-02 6.19481375e-01] [4.88106997e-01 8.63274000e-02 3.80518625e-01] [8.49205494e-01 9.12022567e-01 8.69596121e-01] [1.50794506e-01 9.12022567e-01 1.30403879e-01] [1.50794506e-01 8.79774335e-02 1.30403879e-01] [8.49205494e-01 8.79774335e-02 8.69596121e-01] [3.29855437e-01 8.93040820e-02 3.34696216e-01] [6.70144563e-01 8.93040820e-02 6.65303784e-01] [6.70144563e-01 9.10695918e-01 6.65303784e-01] [3.29855437e-01 9.10695918e-01 3.34696216e-01] [7.44073891e-01 4.15772795e-01 4.90581280e-02] [2.55926109e-01 4.15772795e-01 9.50941872e-01] [2.55926109e-01 5.84227205e-01 9.50941872e-01] [7.44073891e-01 5.84227205e-01 4.90581280e-02] [6.22580278e-01 1.90385646e-01 2.76765370e-01] [3.77419722e-01 1.90385646e-01 7.23234630e-01] [3.77419722e-01 8.09614354e-01 7.23234630e-01] [6.22580278e-01 8.09614354e-01 2.76765370e-01] [4.76226306e-01 4.15926081e-01 5.38513018e-02] [5.23773694e-01 4.15926081e-01 9.46148698e-01] [5.23773694e-01 5.84073919e-01 9.46148698e-01] [4.76226306e-01 5.84073919e-01 5.38513018e-02] [7.14705061e-01 8.43623829e-02 3.94982902e-01] [2.85294939e-01 8.43623829e-02 6.05017098e-01] [2.85294939e-01 9.15637617e-01 6.05017098e-01] [7.14705061e-01 9.15637617e-01 3.94982902e-01] [6.12824679e-01 2.07747566e-01 4.06512982e-02] [3.87175321e-01 2.07747566e-01 9.59348702e-01] [3.87175321e-01 7.92252434e-01 9.59348702e-01] [6.12824679e-01 7.92252434e-01 4.06512982e-02] [1.82709228e-01 8.57928620e-01 2.50918278e-01] [8.17290772e-01 8.57928620e-01 7.49081722e-01] [8.17290772e-01 1.42071380e-01 7.49081722e-01] [1.82709228e-01 1.42071380e-01 2.50918278e-01] [6.37183133e-01 3.04523606e-01 3.87625797e-01] [3.62816867e-01 3.04523606e-01 6.12374203e-01] [3.62816867e-01 6.95476394e-01 6.12374203e-01] [6.37183133e-01 6.95476394e-01 3.87625797e-01] [8.81997273e-01 8.27308945e-01 4.60329557e-01] [1.18002727e-01 8.27308945e-01 5.39670443e-01] [1.18002727e-01 1.72691055e-01 5.39670443e-01] [8.81997273e-01 1.72691055e-01 4.60329557e-01] [4.95026282e-01 3.56439089e-01 2.22415929e-01] [5.04973718e-01 3.56439089e-01 7.77584071e-01] [5.04973718e-01 6.43560911e-01 7.77584071e-01] [4.95026282e-01 6.43560911e-01 2.22415929e-01] [8.51240022e-01 8.66413427e-01 1.13360590e-01] [1.48759978e-01 8.66413427e-01 8.86639410e-01] [1.48759978e-01 1.33586573e-01 8.86639410e-01] [8.51240022e-01 1.33586573e-01 1.13360590e-01] [9.42969560e-01 6.80762557e-01 8.33670213e-01] [5.70304396e-02 6.80762557e-01 1.66329787e-01] [5.70304396e-02 3.19237443e-01 1.66329787e-01] [9.42969560e-01 3.19237443e-01 8.33670213e-01]] cellpar = Cell([[5.046841555581166, -1.3869809601757677e-16, -0.05140886010830982], [-1.411324608156064e-16, 7.419998064317527, 4.601981757592361e-17], [9.164436422724819, 1.1109103652965162e-16, 9.329023075821501]]) forces = [[-1.48514079e-17 7.80808448e-01 4.84267813e-18] [ 1.48514079e-17 -7.80808448e-01 -4.84267813e-18] [ 4.22092582e-01 2.06561980e-17 8.33089973e-01] [-4.22092582e-01 -2.06561980e-17 -8.33089973e-01] [ 8.38401591e-01 -6.72108583e-17 -1.15521258e+00] [-8.38401591e-01 6.72108583e-17 1.15521258e+00] [-2.37043634e-01 3.59126736e-17 7.65608606e-01] [ 2.37043634e-01 -3.59126736e-17 -7.65608606e-01] [ 3.72371353e-01 -4.08803833e-17 -7.99401774e-01] [-3.72371353e-01 4.08803833e-17 7.99401774e-01] [-1.89670177e-01 -6.65001778e-18 -3.06026821e-01] [ 1.89670177e-01 6.65001778e-18 3.06026821e-01] [ 1.49248262e+00 -9.47209685e-17 -1.40939764e+00] [-1.49248262e+00 9.47209685e-17 1.40939764e+00] [ 2.27909759e-01 -6.00439282e-18 4.40375502e-03] [-2.27909759e-01 6.00439282e-18 -4.40375502e-03] [-3.40571752e-01 6.73387269e-01 7.43372733e-01] [ 3.40571752e-01 6.73387269e-01 -7.43372733e-01] [ 3.40571752e-01 -6.73387269e-01 -7.43372733e-01] [-3.40571752e-01 -6.73387269e-01 7.43372733e-01] [ 1.11072588e+00 -9.71306331e-02 -4.33666353e-01] [-1.11072588e+00 -9.71306331e-02 4.33666353e-01] [-1.11072588e+00 9.71306331e-02 4.33666353e-01] [ 1.11072588e+00 9.71306331e-02 -4.33666353e-01] [ 6.79290075e-01 -3.75558481e-02 1.54207116e-01] [-6.79290075e-01 -3.75558481e-02 -1.54207116e-01] [-6.79290075e-01 3.75558481e-02 -1.54207116e-01] [ 6.79290075e-01 3.75558481e-02 1.54207116e-01] [-3.10657775e-01 1.00905305e+00 -4.88679176e-01] [ 3.10657775e-01 1.00905305e+00 4.88679176e-01] [ 3.10657775e-01 -1.00905305e+00 4.88679176e-01] [-3.10657775e-01 -1.00905305e+00 -4.88679176e-01] [ 1.50907140e-01 3.59311815e-02 7.48028913e-01] [-1.50907140e-01 3.59311815e-02 -7.48028913e-01] [-1.50907140e-01 -3.59311815e-02 -7.48028913e-01] [ 1.50907140e-01 -3.59311815e-02 7.48028913e-01] [-3.76086413e-01 1.32838268e-02 -1.22331876e-01] [ 3.76086413e-01 1.32838268e-02 1.22331876e-01] [ 3.76086413e-01 -1.32838268e-02 1.22331876e-01] [-3.76086413e-01 -1.32838268e-02 -1.22331876e-01] [-1.50890185e+00 2.38814303e-01 3.57274408e-01] [ 1.50890185e+00 2.38814303e-01 -3.57274408e-01] [ 1.50890185e+00 -2.38814303e-01 -3.57274408e-01] [-1.50890185e+00 -2.38814303e-01 3.57274408e-01] [-1.73855780e-02 -6.63897864e-01 -3.67781734e-01] [ 1.73855780e-02 -6.63897864e-01 3.67781734e-01] [ 1.73855780e-02 6.63897864e-01 3.67781734e-01] [-1.73855780e-02 6.63897864e-01 -3.67781734e-01] [-8.94350939e-01 -3.11947317e-02 8.13379050e-01] [ 8.94350939e-01 -3.11947317e-02 -8.13379050e-01] [ 8.94350939e-01 3.11947317e-02 -8.13379050e-01] [-8.94350939e-01 3.11947317e-02 8.13379050e-01] [-4.87626888e-01 4.65328955e-01 5.27991256e-02] [ 4.87626888e-01 4.65328955e-01 -5.27991256e-02] [ 4.87626888e-01 -4.65328955e-01 -5.27991256e-02] [-4.87626888e-01 -4.65328955e-01 5.27991256e-02] [ 2.74078548e-01 -9.07442916e-01 -4.84490759e-01] [-2.74078548e-01 -9.07442916e-01 4.84490759e-01] [-2.74078548e-01 9.07442916e-01 4.84490759e-01] [ 2.74078548e-01 9.07442916e-01 -4.84490759e-01] [-5.15442267e-02 3.69524564e-02 1.46931990e-01] [ 5.15442267e-02 3.69524564e-02 -1.46931990e-01] [ 5.15442267e-02 -3.69524564e-02 -1.46931990e-01] [-5.15442267e-02 -3.69524564e-02 1.46931990e-01] [-7.65399898e-02 -6.43453531e-02 3.22538657e-01] [ 7.65399898e-02 -6.43453531e-02 -3.22538657e-01] [ 7.65399898e-02 6.43453531e-02 -3.22538657e-01] [-7.65399898e-02 6.43453531e-02 3.22538657e-01] [ 3.08620193e-01 3.23832941e-01 -1.16313105e-01] [-3.08620193e-01 3.23832941e-01 1.16313105e-01] [-3.08620193e-01 -3.23832941e-01 1.16313105e-01] [ 3.08620193e-01 -3.23832941e-01 -1.16313105e-01] [-3.29543516e-01 2.85640515e-01 6.59155451e-01] [ 3.29543516e-01 2.85640515e-01 -6.59155451e-01] [ 3.29543516e-01 -2.85640515e-01 -6.59155451e-01] [-3.29543516e-01 -2.85640515e-01 6.59155451e-01] [ 4.05368302e-01 1.20235892e-01 3.31200130e-01] [-4.05368302e-01 1.20235892e-01 -3.31200130e-01] [-4.05368302e-01 -1.20235892e-01 -3.31200130e-01] [ 4.05368302e-01 -1.20235892e-01 3.31200130e-01] [ 6.99818278e-01 -3.55097633e-01 -1.28365541e-01] [-6.99818278e-01 -3.55097633e-01 1.28365541e-01] [-6.99818278e-01 3.55097633e-01 1.28365541e-01] [ 6.99818278e-01 3.55097633e-01 -1.28365541e-01]] stress = [ 4.36207614e-02 4.90908893e-02 3.98855948e-02 1.00580839e-18 -1.52525821e-03 -1.52564848e-19] energy per atom = -27.284430416376807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0