element(s): ['O', 'V'] AFLOW prototype label: A5B3_mC32_15_e2f_cf Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.5124', '0.46665842', '0.99049694', '140.7383', '0.52397864', '0.69845723', '0.011298779', '0.11570592', '0.61485696', '0.50538381', '0.99102232', '0.083605883', '0.71768165', '0.66289731'] Parameter values for parameter set 1: ['10.1963', '0.5074684', '0.97349038', '138.8868', '0.55560729', '0.27787167', '0.095953827', '0.83462379', '0.38600498', '0.59811982', '0.056524622', '0.34253976', '0.74753915', '0.22288388'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0. 0.22602136 0.25 ] [0.16724869 0.26129878 0.21879146] [0.12616536 0.75538381 0.2613084 ] [0. 0. 0. ] [0.82929143 0.46768165 0.99568554]] spacegroup = 15 cell = [[14.3243, 0, 0], [0, 4.9057, 0], [-5.1029952588339, 0, 4.8360489698016]] ========================================= Step Time Energy fmax BFGS: 0 11:04:41 -314.746224 133.492870 BFGS: 1 11:04:41 -361.991192 73.887387 BFGS: 2 11:04:42 -402.250196 73.635305 BFGS: 3 11:04:42 -427.587435 69.099219 BFGS: 4 11:04:42 -447.889370 61.582110 BFGS: 5 11:04:42 -464.071331 55.040954 BFGS: 6 11:04:42 -477.703256 49.478350 BFGS: 7 11:04:43 -489.370884 43.887274 BFGS: 8 11:04:43 -499.605580 38.662517 BFGS: 9 11:04:43 -508.252581 33.561364 BFGS: 10 11:04:43 -515.697874 28.649062 BFGS: 11 11:04:43 -522.189440 23.390216 BFGS: 12 11:04:43 -528.015782 18.083500 BFGS: 13 11:04:44 -533.242230 13.125211 BFGS: 14 11:04:44 -537.697601 9.834135 BFGS: 15 11:04:44 -541.267600 10.246761 BFGS: 16 11:04:44 -544.155295 9.010502 BFGS: 17 11:04:44 -546.466180 9.701497 BFGS: 18 11:04:44 -548.125159 8.380971 BFGS: 19 11:04:45 -549.561483 8.757373 BFGS: 20 11:04:45 -550.985365 9.212880 BFGS: 21 11:04:45 -552.445053 9.679259 BFGS: 22 11:04:45 -554.167468 10.111111 BFGS: 23 11:04:45 -556.510295 10.455436 BFGS: 24 11:04:45 -559.893519 10.692455 BFGS: 25 11:04:46 -563.096118 10.857632 BFGS: 26 11:04:46 -564.601138 11.068309 BFGS: 27 11:04:46 -566.202940 11.066114 BFGS: 28 11:04:46 -567.758551 10.620134 BFGS: 29 11:04:46 -569.359876 10.078664 BFGS: 30 11:04:47 -570.953446 9.467711 BFGS: 31 11:04:47 -572.464492 8.865494 BFGS: 32 11:04:47 -573.918036 8.264325 BFGS: 33 11:04:47 -575.333580 7.672193 BFGS: 34 11:04:47 -576.722374 7.080850 BFGS: 35 11:04:47 -578.088364 6.515010 BFGS: 36 11:04:47 -579.433962 5.994562 BFGS: 37 11:04:47 -580.761743 5.921873 BFGS: 38 11:04:47 -582.071579 5.866434 BFGS: 39 11:04:48 -583.365321 6.198547 BFGS: 40 11:04:48 -584.641515 6.996071 BFGS: 41 11:04:48 -585.901655 7.812539 BFGS: 42 11:04:48 -587.147693 8.645654 BFGS: 43 11:04:48 -588.382180 9.499335 BFGS: 44 11:04:49 -589.605864 10.367353 BFGS: 45 11:04:49 -590.823650 11.254132 BFGS: 46 11:04:49 -592.035518 12.159947 BFGS: 47 11:04:49 -593.246579 13.085573 BFGS: 48 11:04:49 -594.458450 14.032542 BFGS: 49 11:04:50 -595.674423 15.000190 BFGS: 50 11:04:50 -596.893976 15.990564 BFGS: 51 11:04:50 -598.121585 17.006806 BFGS: 52 11:04:50 -599.356935 18.045917 BFGS: 53 11:04:50 -600.601697 19.107673 BFGS: 54 11:04:51 -601.856023 20.193421 BFGS: 55 11:04:51 -603.120207 21.306676 BFGS: 56 11:04:51 -604.390928 22.439156 BFGS: 57 11:04:51 -605.666267 23.590983 BFGS: 58 11:04:52 -606.945210 24.824160 BFGS: 59 11:04:52 -608.226949 26.376208 BFGS: 60 11:04:52 -609.509410 27.950619 BFGS: 61 11:04:52 -610.793664 29.543477 BFGS: 62 11:04:52 -612.079679 31.144755 BFGS: 63 11:04:53 -613.374415 32.784848 BFGS: 64 11:04:53 -614.675472 34.417050 BFGS: 65 11:04:53 -615.983016 36.051820 BFGS: 66 11:04:53 -617.298899 37.669483 BFGS: 67 11:04:53 -618.624722 39.262102 BFGS: 68 11:04:54 -619.947077 40.818718 BFGS: 69 11:04:54 -621.266812 42.333306 BFGS: 70 11:04:54 -622.588406 43.797613 BFGS: 71 11:04:54 -623.915981 45.215718 BFGS: 72 11:04:54 -625.254502 46.584179 BFGS: 73 11:04:55 -626.608660 47.897653 BFGS: 74 11:04:55 -627.975905 49.148507 BFGS: 75 11:04:55 -629.376714 50.348150 BFGS: 76 11:04:55 -630.837471 51.478315 BFGS: 77 11:04:55 -632.388271 52.530261 BFGS: 78 11:04:56 -634.066773 53.511144 BFGS: 79 11:04:56 -635.906569 54.395800 BFGS: 80 11:04:56 -637.937483 55.166118 BFGS: 81 11:04:56 -640.180805 55.797877 BFGS: 82 11:04:56 -642.622014 56.258258 BFGS: 83 11:04:57 -645.217659 56.537690 BFGS: 84 11:04:57 -647.881245 56.658153 BFGS: 85 11:04:57 -650.292849 56.505200 BFGS: 86 11:04:57 -652.350293 56.153549 BFGS: 87 11:04:57 -654.047609 55.644328 BFGS: 88 11:04:57 -655.418060 55.042428 BFGS: 89 11:04:58 -656.533571 54.408704 BFGS: 90 11:04:58 -657.476451 53.785528 BFGS: 91 11:04:58 -658.314758 53.179667 BFGS: 92 11:04:58 -659.093945 52.599335 BFGS: 93 11:04:58 -659.842106 52.037561 BFGS: 94 11:04:59 -660.575122 51.490267 BFGS: 95 11:04:59 -661.301834 50.952709 BFGS: 96 11:04:59 -662.025002 50.424172 BFGS: 97 11:04:59 -662.747669 49.901133 BFGS: 98 11:05:00 -663.471240 49.379518 BFGS: 99 11:05:00 -664.194954 48.861289 BFGS: 100 11:05:00 -664.919883 48.339057 BFGS: 101 11:05:01 -665.645401 47.826526 BFGS: 102 11:05:01 -666.371211 47.315417 BFGS: 103 11:05:01 -667.098181 46.798989 BFGS: 104 11:05:01 -667.824171 46.293434 BFGS: 105 11:05:01 -668.550199 45.788657 BFGS: 106 11:05:02 -669.275725 45.287739 BFGS: 107 11:05:02 -670.000689 44.790501 BFGS: 108 11:05:02 -670.725778 44.296011 BFGS: 109 11:05:03 -671.450059 43.806155 BFGS: 110 11:05:03 -672.174321 43.319112 BFGS: 111 11:05:03 -672.898591 42.836348 BFGS: 112 11:05:03 -673.622570 42.358403 BFGS: 113 11:05:04 -674.346732 41.886331 BFGS: 114 11:05:04 -675.071056 41.418974 BFGS: 115 11:05:04 -675.795950 40.952240 BFGS: 116 11:05:04 -676.522632 40.496850 BFGS: 117 11:05:05 -677.250372 40.045037 BFGS: 118 11:05:05 -677.979195 39.600881 BFGS: 119 11:05:05 -678.709596 39.162082 BFGS: 120 11:05:05 -679.441886 38.735017 BFGS: 121 11:05:06 -680.176195 38.308800 BFGS: 122 11:05:06 -680.912840 37.894233 BFGS: 123 11:05:06 -681.653158 37.483087 BFGS: 124 11:05:06 -682.396510 37.082278 BFGS: 125 11:05:06 -683.145184 36.686815 BFGS: 126 11:05:06 -683.899806 36.301546 BFGS: 127 11:05:07 -684.661200 35.921366 BFGS: 128 11:05:07 -685.430306 35.544565 BFGS: 129 11:05:07 -686.208008 35.176206 BFGS: 130 11:05:07 -686.995910 34.813826 BFGS: 131 11:05:07 -687.795399 34.457511 BFGS: 132 11:05:07 -688.607243 34.114478 BFGS: 133 11:05:08 -689.433677 33.777687 BFGS: 134 11:05:08 -690.275758 33.452144 BFGS: 135 11:05:08 -691.134728 33.140450 BFGS: 136 11:05:08 -692.008232 32.849367 BFGS: 137 11:05:08 -692.890974 32.586816 BFGS: 138 11:05:08 -693.816194 32.296614 BFGS: 139 11:05:08 -694.836771 31.973774 BFGS: 140 11:05:08 -696.036956 31.544959 BFGS: 141 11:05:09 -697.561325 30.988258 BFGS: 142 11:05:09 -699.589661 30.186685 BFGS: 143 11:05:09 -702.232011 29.328245 BFGS: 144 11:05:09 -705.555338 28.251610 BFGS: 145 11:05:09 -709.657461 27.284254 BFGS: 146 11:05:09 -714.395867 26.919017 BFGS: 147 11:05:09 -719.607273 27.375341 BFGS: 148 11:05:10 -724.951951 27.436731 BFGS: 149 11:05:10 -730.073769 26.856594 BFGS: 150 11:05:10 -734.317033 25.768887 BFGS: 151 11:05:10 -737.868004 24.365707 BFGS: 152 11:05:10 -740.869857 22.787739 BFGS: 153 11:05:10 -743.393195 21.118434 BFGS: 154 11:05:10 -745.479481 19.392600 BFGS: 155 11:05:11 -747.170712 17.620494 BFGS: 156 11:05:11 -748.359552 16.069193 BFGS: 157 11:05:11 -749.207535 14.773909 BFGS: 158 11:05:11 -749.837368 13.716735 BFGS: 159 11:05:11 -750.325258 12.858279 BFGS: 160 11:05:12 -750.716218 12.142887 BFGS: 161 11:05:12 -751.037868 11.536460 BFGS: 162 11:05:12 -751.308910 10.991390 BFGS: 163 11:05:12 -751.542670 10.483269 BFGS: 164 11:05:13 -751.748944 9.987057 BFGS: 165 11:05:13 -751.915789 9.544897 BFGS: 166 11:05:13 -752.051659 9.164088 BFGS: 167 11:05:13 -752.169997 8.831959 BFGS: 168 11:05:14 -752.278756 8.540808 BFGS: 169 11:05:14 -752.382407 8.285477 BFGS: 170 11:05:14 -752.483357 8.062166 BFGS: 171 11:05:14 -752.582833 7.867522 BFGS: 172 11:05:15 -752.681494 7.700241 BFGS: 173 11:05:15 -752.779537 7.556878 BFGS: 174 11:05:15 -752.876926 7.432560 BFGS: 175 11:05:15 -752.973514 7.328102 BFGS: 176 11:05:15 -753.069163 7.239412 BFGS: 177 11:05:16 -753.163764 7.165786 BFGS: 178 11:05:16 -753.257060 7.107175 BFGS: 179 11:05:16 -753.348855 7.062765 BFGS: 180 11:05:16 -753.438909 7.027163 BFGS: 181 11:05:16 -753.527320 7.003967 BFGS: 182 11:05:17 -753.613963 6.991581 BFGS: 183 11:05:17 -753.698635 6.988754 BFGS: 184 11:05:17 -753.781279 6.993152 BFGS: 185 11:05:17 -753.861699 7.004638 BFGS: 186 11:05:18 -753.939618 7.018196 BFGS: 187 11:05:18 -754.014848 7.042229 BFGS: 188 11:05:18 -754.087651 7.072452 BFGS: 189 11:05:18 -754.157640 7.104648 BFGS: 190 11:05:19 -754.225302 7.143294 BFGS: 191 11:05:19 -754.290562 7.188003 BFGS: 192 11:05:19 -754.353627 7.238077 BFGS: 193 11:05:19 -754.414088 7.293355 BFGS: 194 11:05:20 -754.472269 7.353750 BFGS: 195 11:05:20 -754.528124 7.415107 BFGS: 196 11:05:20 -754.581487 7.481511 BFGS: 197 11:05:20 -754.632689 7.551659 BFGS: 198 11:05:21 -754.681642 7.626760 BFGS: 199 11:05:21 -754.728458 7.701173 BFGS: 200 11:05:21 -754.773419 7.781498 BFGS: 201 11:05:21 -754.816960 7.864010 BFGS: 202 11:05:21 -754.858712 7.943809 BFGS: 203 11:05:22 -754.899364 8.027704 BFGS: 204 11:05:22 -754.938608 8.111893 BFGS: 205 11:05:22 -754.976988 8.197685 BFGS: 206 11:05:23 -755.015103 8.281903 BFGS: 207 11:05:23 -755.052822 8.367578 BFGS: 208 11:05:23 -755.091109 8.461186 BFGS: 209 11:05:24 -755.130096 8.552328 BFGS: 210 11:05:24 -755.170390 8.671279 BFGS: 211 11:05:24 -755.212156 8.796860 BFGS: 212 11:05:24 -755.256174 8.929294 BFGS: 213 11:05:24 -755.302626 9.069243 BFGS: 214 11:05:25 -755.352461 9.219539 BFGS: 215 11:05:25 -755.404656 9.372399 BFGS: 216 11:05:25 -755.460587 9.535249 BFGS: 217 11:05:25 -755.520793 9.708274 BFGS: 218 11:05:25 -755.584040 9.889043 BFGS: 219 11:05:25 -755.651792 10.082781 BFGS: 220 11:05:25 -755.723919 10.289437 BFGS: 221 11:05:25 -755.799457 10.507631 BFGS: 222 11:05:25 -755.879491 10.741196 BFGS: 223 11:05:25 -755.963279 10.991230 BFGS: 224 11:05:25 -756.048310 11.254027 BFGS: 225 11:05:25 -756.133511 11.519092 BFGS: 226 11:05:25 -756.218591 11.792179 BFGS: 227 11:05:25 -756.303161 12.071739 BFGS: 228 11:05:25 -756.387066 12.357889 BFGS: 229 11:05:25 -756.470060 12.650299 BFGS: 230 11:05:25 -756.551498 12.944102 BFGS: 231 11:05:26 -756.631860 13.242008 BFGS: 232 11:05:26 -756.712998 13.544164 BFGS: 233 11:05:26 -756.802940 13.874440 BFGS: 234 11:05:26 -756.920141 14.289207 BFGS: 235 11:05:26 -757.040819 14.733983 BFGS: 236 11:05:27 -757.154098 15.173219 BFGS: 237 11:05:27 -757.263017 15.631130 BFGS: 238 11:05:27 -757.371388 16.093183 BFGS: 239 11:05:27 -757.474967 16.559253 BFGS: 240 11:05:28 -757.576990 17.029181 BFGS: 241 11:05:28 -757.687382 17.503698 BFGS: 242 11:05:28 -757.819648 17.953542 BFGS: 243 11:05:28 -757.972939 18.390466 BFGS: 244 11:05:28 -758.145766 18.822054 BFGS: 245 11:05:29 -758.337295 19.258720 BFGS: 246 11:05:29 -758.548204 19.697088 BFGS: 247 11:05:29 -758.778416 20.135005 BFGS: 248 11:05:29 -759.027034 20.569108 BFGS: 249 11:05:29 -759.291791 20.995400 BFGS: 250 11:05:30 -759.569184 21.408225 BFGS: 251 11:05:30 -759.853774 21.800603 BFGS: 252 11:05:30 -760.137493 22.168958 BFGS: 253 11:05:30 -760.405098 22.520019 BFGS: 254 11:05:30 -760.655206 22.841814 BFGS: 255 11:05:30 -760.886590 23.128262 BFGS: 256 11:05:30 -761.096546 23.383308 BFGS: 257 11:05:30 -761.282806 23.605446 BFGS: 258 11:05:30 -761.446132 23.801263 BFGS: 259 11:05:31 -761.585071 23.979120 BFGS: 260 11:05:31 -761.704219 24.134855 BFGS: 261 11:05:31 -761.804622 24.283915 BFGS: 262 11:05:31 -761.890139 24.428285 BFGS: 263 11:05:32 -761.964358 24.569109 BFGS: 264 11:05:32 -762.030783 24.714043 BFGS: 265 11:05:32 -762.092171 24.865679 BFGS: 266 11:05:32 -762.151994 25.018500 BFGS: 267 11:05:32 -762.211866 25.181773 BFGS: 268 11:05:33 -762.273270 25.360918 BFGS: 269 11:05:33 -762.337060 25.552481 BFGS: 270 11:05:33 -762.403078 25.761375 BFGS: 271 11:05:34 -762.471664 25.983028 BFGS: 272 11:05:34 -762.542762 26.214972 BFGS: 273 11:05:34 -762.616204 26.456041 BFGS: 274 11:05:34 -762.691559 26.705909 BFGS: 275 11:05:35 -762.767716 26.961340 BFGS: 276 11:05:35 -762.843444 27.210804 BFGS: 277 11:05:35 -762.919068 27.468246 BFGS: 278 11:05:35 -762.994774 27.726788 BFGS: 279 11:05:36 -763.071474 27.977967 BFGS: 280 11:05:36 -763.148149 28.235802 BFGS: 281 11:05:36 -763.225604 28.485563 BFGS: 282 11:05:37 -763.303319 28.738124 BFGS: 283 11:05:37 -763.381793 28.984744 BFGS: 284 11:05:37 -763.460849 29.232632 BFGS: 285 11:05:37 -763.541035 29.476023 BFGS: 286 11:05:38 -763.623149 29.718285 BFGS: 287 11:05:38 -763.706808 29.962705 BFGS: 288 11:05:38 -763.792844 30.203640 BFGS: 289 11:05:39 -763.881735 30.447695 BFGS: 290 11:05:39 -763.974315 30.690667 BFGS: 291 11:05:39 -764.071319 30.938633 BFGS: 292 11:05:39 -764.173930 31.186690 BFGS: 293 11:05:40 -764.282883 31.444718 BFGS: 294 11:05:40 -764.399467 31.704746 BFGS: 295 11:05:40 -764.525489 31.974592 BFGS: 296 11:05:41 -764.662370 32.247606 BFGS: 297 11:05:41 -764.812806 32.538789 BFGS: 298 11:05:41 -764.976658 32.812578 BFGS: 299 11:05:41 -765.156185 33.091103 BFGS: 300 11:05:42 -765.339633 33.281402 BFGS: 301 11:05:42 -765.511371 33.413858 BFGS: 302 11:05:42 -765.650014 33.339176 BFGS: 303 11:05:42 -765.764101 33.261786 BFGS: 304 11:05:43 -765.851625 33.068582 BFGS: 305 11:05:43 -765.937185 33.000317 BFGS: 306 11:05:43 -766.013031 32.870559 BFGS: 307 11:05:43 -766.092224 32.811323 BFGS: 308 11:05:44 -766.173266 32.772817 BFGS: 309 11:05:44 -766.258307 32.761431 BFGS: 310 11:05:44 -766.346274 32.773836 BFGS: 311 11:05:45 -766.436567 32.799851 BFGS: 312 11:05:45 -766.528137 32.841455 BFGS: 313 11:05:45 -766.620120 32.891787 BFGS: 314 11:05:46 -766.711895 32.955229 BFGS: 315 11:05:46 -766.802601 33.022680 BFGS: 316 11:05:46 -766.891665 33.096559 BFGS: 317 11:05:46 -766.978279 33.174569 BFGS: 318 11:05:47 -767.061969 33.255972 BFGS: 319 11:05:47 -767.142582 33.338935 BFGS: 320 11:05:47 -767.220019 33.422991 BFGS: 321 11:05:48 -767.294087 33.505945 BFGS: 322 11:05:48 -767.365091 33.588469 BFGS: 323 11:05:48 -767.433247 33.672292 BFGS: 324 11:05:48 -767.498857 33.753872 BFGS: 325 11:05:49 -767.562274 33.831056 BFGS: 326 11:05:49 -767.623738 33.909674 BFGS: 327 11:05:49 -767.683621 33.984155 BFGS: 328 11:05:49 -767.742263 34.055204 BFGS: 329 11:05:50 -767.799428 34.120617 BFGS: 330 11:05:50 -767.855771 34.184046 BFGS: 331 11:05:50 -767.911275 34.242698 BFGS: 332 11:05:51 -767.965843 34.296423 BFGS: 333 11:05:51 -768.019483 34.345476 BFGS: 334 11:05:51 -768.072150 34.389443 BFGS: 335 11:05:51 -768.123796 34.428672 BFGS: 336 11:05:52 -768.174195 34.463456 BFGS: 337 11:05:52 -768.223061 34.492923 BFGS: 338 11:05:52 -768.270324 34.517918 BFGS: 339 11:05:53 -768.315806 34.538239 BFGS: 340 11:05:53 -768.359351 34.554362 BFGS: 341 11:05:53 -768.400803 34.566388 BFGS: 342 11:05:53 -768.440030 34.574640 BFGS: 343 11:05:53 -768.476927 34.579358 BFGS: 344 11:05:54 -768.511430 34.580847 BFGS: 345 11:05:54 -768.543533 34.579397 BFGS: 346 11:05:54 -768.573307 34.575319 BFGS: 347 11:05:54 -768.600941 34.568920 BFGS: 348 11:05:54 -768.626792 34.560501 BFGS: 349 11:05:54 -768.651570 34.550315 BFGS: 350 11:05:54 -768.676190 34.537672 BFGS: 351 11:05:54 -768.702483 34.521913 BFGS: 352 11:05:54 -768.733501 34.507225 BFGS: 353 11:05:55 -768.769687 34.484078 BFGS: 354 11:05:55 -768.815714 34.455390 BFGS: 355 11:05:55 -768.876687 34.406082 BFGS: 356 11:05:55 -768.944512 34.339497 BFGS: 357 11:05:55 -769.014725 34.259462 BFGS: 358 11:05:55 -769.085487 34.180861 BFGS: 359 11:05:55 -769.154831 34.106090 BFGS: 360 11:05:55 -769.222391 34.042015 BFGS: 361 11:05:55 -769.288208 33.986413 BFGS: 362 11:05:55 -769.352493 33.938345 BFGS: 363 11:05:55 -769.415461 33.896247 BFGS: 364 11:05:56 -769.477294 33.859087 BFGS: 365 11:05:56 -769.538128 33.826019 BFGS: 366 11:05:56 -769.598065 33.796427 BFGS: 367 11:05:56 -769.657178 33.769829 BFGS: 368 11:05:56 -769.715518 33.745850 BFGS: 369 11:05:56 -769.773118 33.724187 BFGS: 370 11:05:56 -769.830001 33.704592 BFGS: 371 11:05:56 -769.886181 33.686853 BFGS: 372 11:05:56 -769.941665 33.670791 BFGS: 373 11:05:57 -769.996454 33.656248 BFGS: 374 11:05:57 -770.050548 33.643084 BFGS: 375 11:05:57 -770.103944 33.631178 BFGS: 376 11:05:57 -770.156640 33.620415 BFGS: 377 11:05:57 -770.208631 33.610698 BFGS: 378 11:05:57 -770.260344 33.603403 BFGS: 379 11:05:57 -770.311099 33.595803 BFGS: 380 11:05:57 -770.361052 33.589052 BFGS: 381 11:05:57 -770.410222 33.582794 BFGS: 382 11:05:57 -770.458634 33.577193 BFGS: 383 11:05:57 -770.506297 33.572145 BFGS: 384 11:05:58 -770.553216 33.567644 BFGS: 385 11:05:58 -770.599394 33.563639 BFGS: 386 11:05:58 -770.644829 33.560100 BFGS: 387 11:05:58 -770.689523 33.556989 BFGS: 388 11:05:58 -770.733475 33.554277 BFGS: 389 11:05:58 -770.776685 33.551933 BFGS: 390 11:05:58 -770.819153 33.549932 BFGS: 391 11:05:59 -770.860880 33.548251 BFGS: 392 11:05:59 -770.901867 33.546869 BFGS: 393 11:05:59 -770.942114 33.545768 BFGS: 394 11:05:59 -770.981624 33.544931 BFGS: 395 11:05:59 -771.020408 33.544346 BFGS: 396 11:05:59 -771.058755 33.545425 BFGS: 397 11:06:00 -771.096195 33.545695 BFGS: 398 11:06:00 -771.132842 33.546158 BFGS: 399 11:06:00 -771.168725 33.546579 BFGS: 400 11:06:00 -771.203868 33.547195 BFGS: 401 11:06:00 -771.238281 33.547954 BFGS: 402 11:06:00 -771.271973 33.548900 BFGS: 403 11:06:01 -771.304950 33.550025 BFGS: 404 11:06:01 -771.337216 33.551339 BFGS: 405 11:06:01 -771.368775 33.552839 BFGS: 406 11:06:01 -771.399632 33.554528 BFGS: 407 11:06:01 -771.429791 33.556407 BFGS: 408 11:06:01 -771.459254 33.558477 BFGS: 409 11:06:01 -771.488028 33.560739 BFGS: 410 11:06:01 -771.516114 33.563196 BFGS: 411 11:06:02 -771.543519 33.565849 BFGS: 412 11:06:02 -771.570245 33.568701 BFGS: 413 11:06:02 -771.596298 33.571756 BFGS: 414 11:06:02 -771.621682 33.575016 BFGS: 415 11:06:02 -771.646401 33.578486 BFGS: 416 11:06:02 -771.670460 33.582169 BFGS: 417 11:06:02 -771.693863 33.586070 BFGS: 418 11:06:02 -771.716617 33.590192 BFGS: 419 11:06:02 -771.738724 33.594542 BFGS: 420 11:06:02 -771.760191 33.599124 BFGS: 421 11:06:03 -771.781023 33.603945 BFGS: 422 11:06:03 -771.801225 33.609009 BFGS: 423 11:06:03 -771.820802 33.614323 BFGS: 424 11:06:03 -771.839759 33.619893 BFGS: 425 11:06:03 -771.858102 33.625728 BFGS: 426 11:06:03 -771.875838 33.631833 BFGS: 427 11:06:03 -771.892971 33.638217 BFGS: 428 11:06:03 -771.909507 33.644888 BFGS: 429 11:06:04 -771.925454 33.651855 BFGS: 430 11:06:04 -771.940816 33.659128 BFGS: 431 11:06:04 -771.955601 33.666716 BFGS: 432 11:06:04 -771.969815 33.674632 BFGS: 433 11:06:04 -771.983465 33.682885 BFGS: 434 11:06:04 -771.996557 33.691490 BFGS: 435 11:06:04 -772.009099 33.700460 BFGS: 436 11:06:04 -772.021099 33.709811 BFGS: 437 11:06:05 -772.032563 33.719557 BFGS: 438 11:06:05 -772.043501 33.729719 BFGS: 439 11:06:05 -772.053918 33.740314 BFGS: 440 11:06:05 -772.063825 33.751366 BFGS: 441 11:06:05 -772.073229 33.762899 BFGS: 442 11:06:05 -772.082140 33.774940 BFGS: 443 11:06:05 -772.090565 33.787519 BFGS: 444 11:06:06 -772.098515 33.800672 BFGS: 445 11:06:06 -772.106004 33.814438 BFGS: 446 11:06:06 -772.113080 33.831900 BFGS: 447 11:06:06 -772.119670 33.846002 BFGS: 448 11:06:06 -772.125814 33.861922 BFGS: 449 11:06:06 -772.131553 33.879428 BFGS: 450 11:06:07 -772.136857 33.897006 BFGS: 451 11:06:07 -772.141752 33.915636 BFGS: 452 11:06:07 -772.146254 33.935256 BFGS: 453 11:06:07 -772.150376 33.956249 BFGS: 454 11:06:07 -772.154130 33.978732 BFGS: 455 11:06:07 -772.157530 34.003034 BFGS: 456 11:06:07 -772.160587 34.029504 BFGS: 457 11:06:08 -772.163318 34.058697 BFGS: 458 11:06:08 -772.165742 34.091428 BFGS: 459 11:06:08 -772.167887 34.129086 BFGS: 460 11:06:08 -772.169803 34.174346 BFGS: 461 11:06:08 -772.171641 34.233895 BFGS: 462 11:06:08 -772.173293 34.295082 BFGS: 463 11:06:09 -772.175246 34.366532 BFGS: 464 11:06:09 -772.177687 34.432913 BFGS: 465 11:06:09 -772.179040 34.447533 BFGS: 466 11:06:09 -772.179938 34.426403 BFGS: 467 11:06:09 -772.180473 34.407232 BFGS: 468 11:06:09 -772.180995 34.378234 BFGS: 469 11:06:10 -772.181630 34.347187 BFGS: 470 11:06:10 -772.182123 34.324834 BFGS: 471 11:06:10 -772.182368 34.322718 BFGS: 472 11:06:10 -772.182491 34.325319 BFGS: 473 11:06:10 -772.182573 34.329255 BFGS: 474 11:06:10 -772.182635 34.329402 BFGS: 475 11:06:11 -772.182689 34.331739 BFGS: 476 11:06:11 -772.182714 34.324614 BFGS: 477 11:06:11 -772.182743 34.317648 BFGS: 478 11:06:11 -772.182750 34.316478 BFGS: 479 11:06:11 -772.182763 34.318319 BFGS: 480 11:06:11 -772.182765 34.320008 BFGS: 481 11:06:11 -772.182765 34.321463 BFGS: 482 11:06:12 -772.182766 34.321728 BFGS: 483 11:06:12 -772.182766 34.321809 BFGS: 484 11:06:12 -772.182766 34.321730 BFGS: 485 11:06:12 -772.182766 34.321750 BFGS: 486 11:06:12 -772.182766 34.321850 BFGS: 487 11:06:13 -772.182766 34.322026 BFGS: 488 11:06:13 -772.182766 34.322208 BFGS: 489 11:06:13 -772.182766 34.322457 BFGS: 490 11:06:13 -772.182766 34.322815 BFGS: 491 11:06:14 -772.182766 34.323375 BFGS: 492 11:06:14 -772.182766 34.324252 BFGS: 493 11:06:14 -772.182767 34.325640 BFGS: 494 11:06:14 -772.182769 34.327834 BFGS: 495 11:06:14 -772.182774 34.331309 BFGS: 496 11:06:14 -772.182786 34.336807 BFGS: 497 11:06:14 -772.182818 34.345508 BFGS: 498 11:06:15 -772.182901 34.359267 BFGS: 499 11:06:15 -772.183118 34.381019 BFGS: 500 11:06:15 -772.183692 34.415383 BFGS: 501 11:06:15 -772.185181 34.470328 BFGS: 502 11:06:15 -772.188692 34.544534 BFGS: 503 11:06:15 -772.199534 34.687335 BFGS: 504 11:06:15 -772.219693 34.833410 BFGS: 505 11:06:16 -772.253585 34.983993 BFGS: 506 11:06:16 -772.305083 35.126290 BFGS: 507 11:06:16 -772.377303 35.263970 BFGS: 508 11:06:16 -772.472519 35.397066 BFGS: 509 11:06:17 -772.592266 35.524940 BFGS: 510 11:06:17 -772.738531 35.648743 BFGS: 511 11:06:17 -772.912054 35.767992 BFGS: 512 11:06:17 -773.113871 35.882338 BFGS: 513 11:06:17 -773.344894 35.991673 BFGS: 514 11:06:17 -773.605954 36.095840 BFGS: 515 11:06:17 -773.898141 36.196624 BFGS: 516 11:06:17 -774.221004 36.290497 BFGS: 517 11:06:17 -774.575975 36.377823 BFGS: 518 11:06:17 -774.964201 36.459348 BFGS: 519 11:06:18 -775.386178 36.534476 BFGS: 520 11:06:18 -775.842691 36.603065 BFGS: 521 11:06:18 -776.334472 36.666549 BFGS: 522 11:06:18 -776.876143 36.721745 BFGS: 523 11:06:18 -777.436870 36.772313 BFGS: 524 11:06:18 -778.055373 36.812387 BFGS: 525 11:06:18 -778.690086 36.841707 BFGS: 526 11:06:18 -779.370897 36.864009 BFGS: 527 11:06:19 -780.091057 36.875138 BFGS: 528 11:06:19 -780.879255 36.878631 BFGS: 529 11:06:19 -781.677043 36.869191 BFGS: 530 11:06:19 -782.532236 36.850300 BFGS: 531 11:06:19 -783.429496 36.817258 BFGS: 532 11:06:19 -784.386017 36.774098 BFGS: 533 11:06:19 -785.374996 36.714430 BFGS: 534 11:06:20 -786.430370 36.643801 BFGS: 535 11:06:20 -787.515806 36.558943 BFGS: 536 11:06:20 -788.717598 36.453102 BFGS: 537 11:06:20 -789.919313 36.327483 BFGS: 538 11:06:20 -791.225246 36.185846 BFGS: 539 11:06:20 -792.587682 36.012355 BFGS: 540 11:06:20 -794.011288 35.838779 BFGS: 541 11:06:21 -795.546033 35.584366 BFGS: 542 11:06:21 -797.158229 35.424877 BFGS: 543 11:06:21 -798.782208 35.013800 BFGS: 544 11:06:21 -800.542624 34.869522 BFGS: 545 11:06:21 -802.339867 34.435368 BFGS: 546 11:06:21 -804.241457 34.110285 BFGS: 547 11:06:22 -806.293273 33.641134 BFGS: 548 11:06:22 -808.375245 33.192532 BFGS: 549 11:06:22 -810.646472 32.619219 BFGS: 550 11:06:22 -812.862652 32.083871 BFGS: 551 11:06:22 -815.006734 31.436306 BFGS: 552 11:06:22 -817.087873 30.882974 BFGS: 553 11:06:22 -819.171866 30.219265 BFGS: 554 11:06:23 -820.990152 29.627921 BFGS: 555 11:06:23 -822.749860 29.038975 BFGS: 556 11:06:23 -824.274657 28.468419 BFGS: 557 11:06:23 -825.894657 27.902033 BFGS: 558 11:06:23 -827.050806 27.394588 BFGS: 559 11:06:23 -828.467620 26.919037 BFGS: 560 11:06:24 -829.353914 26.473771 BFGS: 561 11:06:24 -830.490462 26.062023 BFGS: 562 11:06:24 -831.293303 25.663242 BFGS: 563 11:06:24 -832.112037 25.310701 BFGS: 564 11:06:24 -832.793590 24.980285 BFGS: 565 11:06:24 -833.450142 24.672494 BFGS: 566 11:06:24 -834.016521 24.396255 BFGS: 567 11:06:25 -834.571027 24.123453 BFGS: 568 11:06:25 -835.061086 23.880030 BFGS: 569 11:06:25 -835.538288 23.636783 BFGS: 570 11:06:25 -835.966227 23.420839 BFGS: 571 11:06:25 -836.378328 23.206313 BFGS: 572 11:06:25 -836.762219 23.009457 BFGS: 573 11:06:25 -837.131717 22.812982 BFGS: 574 11:06:26 -837.477469 22.635296 BFGS: 575 11:06:26 -837.815157 22.451403 BFGS: 576 11:06:26 -838.132703 22.284661 BFGS: 577 11:06:26 -838.443144 22.112965 BFGS: 578 11:06:26 -838.736237 21.959061 BFGS: 579 11:06:26 -839.023995 21.798656 BFGS: 580 11:06:27 -839.296387 21.653110 BFGS: 581 11:06:27 -839.568993 21.497298 BFGS: 582 11:06:27 -839.823748 21.360901 BFGS: 583 11:06:27 -840.081746 21.210625 BFGS: 584 11:06:27 -840.322386 21.081325 BFGS: 585 11:06:27 -840.567535 20.936484 BFGS: 586 11:06:27 -840.796886 20.812111 BFGS: 587 11:06:28 -841.030235 20.673346 BFGS: 588 11:06:28 -841.250662 20.551762 BFGS: 589 11:06:28 -841.473240 20.419427 BFGS: 590 11:06:28 -841.686256 20.299434 BFGS: 591 11:06:28 -841.899386 20.172983 BFGS: 592 11:06:28 -842.105838 20.054296 BFGS: 593 11:06:28 -842.310859 19.932754 BFGS: 594 11:06:29 -842.511334 19.815406 BFGS: 595 11:06:29 -842.709365 19.697875 BFGS: 596 11:06:29 -842.904387 19.581878 BFGS: 597 11:06:29 -843.096297 19.467678 BFGS: 598 11:06:29 -843.286363 19.352963 BFGS: 599 11:06:29 -843.472824 19.241593 BFGS: 600 11:06:30 -843.658387 19.128054 BFGS: 601 11:06:30 -843.839963 19.019107 BFGS: 602 11:06:30 -844.022150 18.910991 BFGS: 603 11:06:30 -844.198776 18.800914 BFGS: 604 11:06:30 -844.376175 18.694463 BFGS: 605 11:06:30 -844.549346 18.584383 BFGS: 606 11:06:30 -844.722873 18.479963 BFGS: 607 11:06:30 -844.892880 18.370246 BFGS: 608 11:06:30 -845.063211 18.268246 BFGS: 609 11:06:31 -845.230012 18.158978 BFGS: 610 11:06:31 -845.396173 18.058615 BFGS: 611 11:06:31 -845.560428 17.949177 BFGS: 612 11:06:31 -845.723150 17.850583 BFGS: 613 11:06:31 -845.884828 17.741125 BFGS: 614 11:06:31 -846.044293 17.644294 BFGS: 615 11:06:31 -846.203440 17.534778 BFGS: 616 11:06:32 -846.359785 17.439691 BFGS: 617 11:06:32 -846.516469 17.330145 BFGS: 618 11:06:32 -846.669807 17.236617 BFGS: 619 11:06:32 -846.824069 17.127319 BFGS: 620 11:06:32 -846.974547 17.034880 BFGS: 621 11:06:32 -847.127486 16.927755 BFGS: 622 11:06:33 -847.275092 16.835780 BFGS: 623 11:06:33 -847.423829 16.729916 BFGS: 624 11:06:33 -847.569265 16.637423 BFGS: 625 11:06:33 -847.715491 16.533165 BFGS: 626 11:06:33 -847.858457 16.442705 BFGS: 627 11:06:34 -847.998077 16.341912 BFGS: 628 11:06:34 -848.139719 16.248799 BFGS: 629 11:06:34 -848.280210 16.148456 BFGS: 630 11:06:34 -848.418066 16.056106 BFGS: 631 11:06:34 -848.556265 15.958219 BFGS: 632 11:06:35 -848.691672 15.864958 BFGS: 633 11:06:35 -848.827685 15.768733 BFGS: 634 11:06:35 -848.960566 15.675147 BFGS: 635 11:06:35 -849.094138 15.580800 BFGS: 636 11:06:35 -849.224410 15.487263 BFGS: 637 11:06:35 -849.355456 15.394803 BFGS: 638 11:06:36 -849.483063 15.301581 BFGS: 639 11:06:36 -849.611528 15.210965 BFGS: 640 11:06:36 -849.736432 15.118301 BFGS: 641 11:06:36 -849.862256 15.029455 BFGS: 642 11:06:36 -849.984388 14.937644 BFGS: 643 11:06:37 -850.107501 14.850478 BFGS: 644 11:06:37 -850.226804 14.759820 BFGS: 645 11:06:37 -850.347135 14.674245 BFGS: 646 11:06:37 -850.463577 14.585014 BFGS: 647 11:06:38 -850.581067 14.500965 BFGS: 648 11:06:38 -850.694595 14.413416 BFGS: 649 11:06:38 -850.809204 14.330864 BFGS: 650 11:06:38 -850.919734 14.245232 BFGS: 651 11:06:38 -851.031450 14.164178 BFGS: 652 11:06:38 -851.138858 14.080692 BFGS: 653 11:06:39 -851.247718 14.001140 BFGS: 654 11:06:39 -851.351822 13.920059 BFGS: 655 11:06:39 -851.457938 13.841973 BFGS: 656 11:06:39 -851.558454 13.763629 BFGS: 657 11:06:39 -851.662093 13.691423 BFGS: 658 11:06:39 -851.754796 13.620688 BFGS: 659 11:06:40 -851.860823 13.541261 BFGS: 660 11:06:40 -851.949127 13.473073 BFGS: 661 11:06:40 -852.053523 13.394108 BFGS: 662 11:06:40 -852.137247 13.329930 BFGS: 663 11:06:40 -852.239003 13.252301 BFGS: 664 11:06:40 -852.319467 13.191380 BFGS: 665 11:06:40 -852.416075 13.117153 BFGS: 666 11:06:41 -852.494981 13.058087 BFGS: 667 11:06:41 -852.585154 12.988706 BFGS: 668 11:06:41 -852.662766 12.931089 BFGS: 669 11:06:41 -852.746878 12.866610 BFGS: 670 11:06:41 -852.822503 12.810899 BFGS: 671 11:06:41 -852.901569 12.750707 BFGS: 672 11:06:41 -852.974517 12.697476 BFGS: 673 11:06:42 -853.052126 12.638957 BFGS: 674 11:06:42 -853.119108 12.591239 BFGS: 675 11:06:42 -853.192716 12.536996 BFGS: 676 11:06:42 -853.256084 12.491207 BFGS: 677 11:06:42 -853.325939 12.441922 BFGS: 678 11:06:42 -853.385409 12.398196 BFGS: 679 11:06:42 -853.451763 12.354283 BFGS: 680 11:06:43 -853.506719 12.312771 BFGS: 681 11:06:43 -853.570380 12.274056 BFGS: 682 11:06:43 -853.621369 12.234514 BFGS: 683 11:06:43 -853.680476 12.201517 BFGS: 684 11:06:43 -853.728226 12.165022 BFGS: 685 11:06:43 -853.782056 12.136689 BFGS: 686 11:06:44 -853.826891 12.104149 BFGS: 687 11:06:44 -853.875467 12.079575 BFGS: 688 11:06:44 -853.917206 12.051623 BFGS: 689 11:06:44 -853.960966 12.030498 BFGS: 690 11:06:44 -853.999259 12.007423 BFGS: 691 11:06:44 -854.038617 11.989705 BFGS: 692 11:06:44 -854.073166 11.971654 BFGS: 693 11:06:45 -854.108409 11.957325 BFGS: 694 11:06:45 -854.139026 11.944390 BFGS: 695 11:06:45 -854.170320 11.933446 BFGS: 696 11:06:45 -854.196943 11.925577 BFGS: 697 11:06:45 -854.224351 11.918187 BFGS: 698 11:06:45 -854.246840 11.913811 BFGS: 699 11:06:45 -854.270666 11.911091 BFGS: 700 11:06:45 -854.289274 11.911167 BFGS: 701 11:06:46 -854.309314 11.912890 BFGS: 702 11:06:46 -854.324158 11.916608 BFGS: 703 11:06:46 -854.340423 11.923370 BFGS: 704 11:06:46 -854.351880 11.929875 BFGS: 705 11:06:46 -854.364164 11.941650 BFGS: 706 11:06:46 -854.372779 11.950592 BFGS: 707 11:06:46 -854.381335 11.966391 BFGS: 708 11:06:46 -854.387489 11.975760 BFGS: 709 11:06:46 -854.392976 11.998671 BFGS: 710 11:06:46 -854.396950 12.008651 BFGS: 711 11:06:46 -854.400091 12.035314 BFGS: 712 11:06:47 -854.402188 12.042864 BFGS: 713 11:06:47 -854.403550 12.073501 BFGS: 714 11:06:47 -854.404326 12.074055 BFGS: 715 11:06:47 -854.405303 12.085664 BFGS: 716 11:06:47 -854.406451 12.087968 BFGS: 717 11:06:47 -854.407812 12.085624 BFGS: 718 11:06:47 -854.409128 12.079569 BFGS: 719 11:06:47 -854.410417 12.064565 BFGS: 720 11:06:47 -854.411182 12.050515 BFGS: 721 11:06:48 -854.411545 12.031021 BFGS: 722 11:06:48 -854.411794 12.022938 BFGS: 723 11:06:48 -854.412276 12.006691 BFGS: 724 11:06:48 -854.412628 12.003295 BFGS: 725 11:06:48 -854.412924 12.011096 BFGS: 726 11:06:48 -854.413174 12.032866 BFGS: 727 11:06:48 -854.413382 12.058346 BFGS: 728 11:06:48 -854.413520 12.085200 BFGS: 729 11:06:48 -854.413595 12.095471 BFGS: 730 11:06:49 -854.413634 12.099815 BFGS: 731 11:06:49 -854.413654 12.099725 BFGS: 732 11:06:49 -854.413662 12.099412 BFGS: 733 11:06:49 -854.413666 12.098930 BFGS: 734 11:06:49 -854.413667 12.098859 BFGS: 735 11:06:49 -854.413668 12.098517 BFGS: 736 11:06:49 -854.413668 12.098516 BFGS: 737 11:06:49 -854.413670 12.098280 BFGS: 738 11:06:50 -854.413675 12.097500 BFGS: 739 11:06:50 -854.413688 12.095912 BFGS: 740 11:06:50 -854.413722 12.092670 BFGS: 741 11:06:50 -854.413807 12.086696 BFGS: 742 11:06:50 -854.414028 12.075926 BFGS: 743 11:06:50 -854.414601 12.057098 BFGS: 744 11:06:50 -854.416094 12.024651 BFGS: 745 11:06:50 -854.419986 11.969379 BFGS: 746 11:06:50 -854.430083 11.876927 BFGS: 747 11:06:50 -854.449128 11.773136 BFGS: 748 11:06:50 -854.482314 11.653384 BFGS: 749 11:06:50 -854.534332 11.521452 BFGS: 750 11:06:50 -854.611108 11.375674 BFGS: 751 11:06:50 -854.717177 11.214766 BFGS: 752 11:06:51 -854.857459 11.037650 BFGS: 753 11:06:51 -855.035917 10.844729 BFGS: 754 11:06:51 -855.265686 10.624675 BFGS: 755 11:06:51 -855.533747 10.392726 BFGS: 756 11:06:51 -855.867710 10.128578 BFGS: 757 11:06:51 -856.253890 9.844275 BFGS: 758 11:06:51 -856.712196 9.526456 BFGS: 759 11:06:51 -857.234489 9.182488 BFGS: 760 11:06:51 -857.828709 8.796799 BFGS: 761 11:06:51 -858.497100 8.363432 BFGS: 762 11:06:51 -859.203137 7.895151 BFGS: 763 11:06:52 -859.923341 7.395922 BFGS: 764 11:06:52 -860.609749 6.881789 BFGS: 765 11:06:52 -861.259889 6.357004 BFGS: 766 11:06:52 -861.841747 6.046383 BFGS: 767 11:06:52 -862.279791 5.753108 BFGS: 768 11:06:52 -862.666432 5.427276 BFGS: 769 11:06:52 -862.960960 5.124295 BFGS: 770 11:06:52 -863.226392 4.800582 BFGS: 771 11:06:52 -863.430866 4.512805 BFGS: 772 11:06:52 -863.626239 4.199704 BFGS: 773 11:06:52 -863.775568 3.942505 BFGS: 774 11:06:53 -863.930424 3.725651 BFGS: 775 11:06:53 -864.040742 3.522354 BFGS: 776 11:06:53 -864.167080 3.287869 BFGS: 777 11:06:53 -864.248446 3.083804 BFGS: 778 11:06:53 -864.367898 2.810118 BFGS: 779 11:06:53 -864.422485 2.610878 BFGS: 780 11:06:53 -864.520431 2.310070 BFGS: 781 11:06:53 -864.558664 2.112837 BFGS: 782 11:06:53 -864.619378 1.832364 BFGS: 783 11:06:54 -864.647569 1.632864 BFGS: 784 11:06:54 -864.684666 1.371366 BFGS: 785 11:06:54 -864.703596 1.175074 BFGS: 786 11:06:54 -864.726552 0.919450 BFGS: 787 11:06:54 -864.737763 0.729981 BFGS: 788 11:06:54 -864.749430 0.474867 BFGS: 789 11:06:55 -864.753659 0.299881 BFGS: 790 11:06:55 -864.756359 0.065510 BFGS: 791 11:06:55 -864.756480 0.053034 BFGS: 792 11:06:55 -864.756561 0.039291 BFGS: 793 11:06:55 -864.756598 0.019923 BFGS: 794 11:06:55 -864.756617 0.005502 BFGS: 795 11:06:55 -864.756618 0.002318 BFGS: 796 11:06:55 -864.756618 0.000651 BFGS: 797 11:06:55 -864.756618 0.000293 BFGS: 798 11:06:55 -864.756618 0.000113 BFGS: 799 11:06:55 -864.756618 0.000016 BFGS: 800 11:06:55 -864.756618 0.000001 BFGS: 801 11:06:56 -864.756618 0.000000 BFGS: 802 11:06:56 -864.756618 0.000000 BFGS: 803 11:06:56 -864.756618 0.000000 BFGS: 804 11:06:56 -864.756618 0.000000 Minimization converged after 804 steps. Maximum force component: 6.003230508335484e-09 eV/Angstrom Maximum stress component: 9.108294765958751e-11 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[4.35043423e-16 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.63300493e-12 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [8.27768335e-02 2.66663850e-01 3.74165250e-01] [9.17223166e-01 2.66663850e-01 1.25834750e-01] [5.82776834e-01 7.66663850e-01 3.74165250e-01] [4.17223166e-01 7.66663850e-01 1.25834750e-01] [9.17223166e-01 7.33336150e-01 6.25834750e-01] [8.27768335e-02 7.33336150e-01 8.74165250e-01] [4.17223166e-01 2.33336150e-01 6.25834750e-01] [5.82776834e-01 2.33336150e-01 8.74165250e-01] [8.27768335e-02 7.33336150e-01 3.74165250e-01] [9.17223166e-01 7.33336150e-01 1.25834750e-01] [5.82776834e-01 2.33336150e-01 3.74165250e-01] [4.17223166e-01 2.33336150e-01 1.25834750e-01] [9.17223166e-01 2.66663850e-01 6.25834750e-01] [8.27768335e-02 2.66663850e-01 8.74165250e-01] [4.17223166e-01 7.66663850e-01 6.25834750e-01] [5.82776834e-01 7.66663850e-01 8.74165250e-01] [1.63569111e-17 1.00000000e+00 4.59144658e-17] [8.70398527e-16 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.41501639e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.06806459e-01 5.00000000e-01 7.10209689e-01] [1.93193541e-01 5.00000000e-01 7.89790311e-01] [3.06806459e-01 9.72999459e-13 7.10209689e-01] [6.93193541e-01 9.72777414e-13 7.89790311e-01] [1.93193541e-01 5.00000000e-01 2.89790311e-01] [8.06806459e-01 5.00000000e-01 2.10209689e-01] [6.93193541e-01 1.00000000e+00 2.89790311e-01] [3.06806459e-01 1.00000000e+00 2.10209689e-01]] cellpar = Cell([[11.990020786493872, -6.568058590807167e-17, -2.4625192326208563], [3.737070497856861e-18, 4.889557343917528, 5.093980734625409e-18], [-3.890418211788391, 2.8448113820231996e-17, 4.899551245153218]]) forces = [[ 1.26116088e-27 1.71434154e-09 1.84785603e-27] [ 1.21105105e-27 1.71434154e-09 1.87108663e-27] [-1.10982554e-27 -1.71434154e-09 -1.87893739e-27] [-1.17321722e-27 -1.71434154e-09 -1.87885697e-27] [-3.24898420e-09 -2.10709598e-09 1.54930421e-09] [ 3.24898420e-09 -2.10709598e-09 -1.54930421e-09] [-3.24898420e-09 -2.10709598e-09 1.54930421e-09] [ 3.24898420e-09 -2.10709598e-09 -1.54930421e-09] [ 3.24898420e-09 2.10709598e-09 -1.54930421e-09] [-3.24898420e-09 2.10709598e-09 1.54930421e-09] [ 3.24898420e-09 2.10709598e-09 -1.54930421e-09] [-3.24898420e-09 2.10709598e-09 1.54930421e-09] [-1.01333247e-09 -2.59677479e-09 3.87710120e-10] [ 1.01333247e-09 -2.59677479e-09 -3.87710120e-10] [-1.01333247e-09 -2.59677479e-09 3.87710120e-10] [ 1.01333247e-09 -2.59677479e-09 -3.87710120e-10] [ 1.01333247e-09 2.59677479e-09 -3.87710120e-10] [-1.01333247e-09 2.59677479e-09 3.87710120e-10] [ 1.01333247e-09 2.59677479e-09 -3.87710120e-10] [-1.01333247e-09 2.59677479e-09 3.87710120e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.00323051e-09 -1.51339426e-09 2.30327658e-09] [ 6.00323051e-09 -1.51339426e-09 -2.30327658e-09] [-6.00323051e-09 -1.51339426e-09 2.30327658e-09] [ 6.00323051e-09 -1.51339426e-09 -2.30327658e-09] [ 6.00323051e-09 1.51339426e-09 -2.30327658e-09] [-6.00323051e-09 1.51339426e-09 2.30327658e-09] [ 6.00323051e-09 1.51339426e-09 -2.30327658e-09] [-6.00323051e-09 1.51339426e-09 2.30327658e-09]] stress = [-9.07101972e-11 -6.65260039e-11 8.03449164e-12 1.48390209e-26 -9.10829477e-11 4.26038447e-29] energy per atom = -27.023644325036702 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0. 0.19439271 0.25 ] [0.30675212 0.34595383 0.77888045] [0.92051964 0.34811982 0.78451466] [0. 0. 0. ] [0.13034412 0.49753915 0.03780436]] spacegroup = 15 cell = [[13.8946, 0, 0], [0, 5.1743, 0], [-5.2005950598029, 0, 4.7895850586406]] ========================================= Step Time Energy fmax BFGS: 0 11:06:58 -348.268206 84.398378 BFGS: 1 11:06:58 -383.290806 32.837295 BFGS: 2 11:06:58 -393.936357 30.329686 BFGS: 3 11:06:58 -401.056065 28.955442 BFGS: 4 11:06:58 -407.061638 26.250858 BFGS: 5 11:06:58 -413.261662 24.530814 BFGS: 6 11:06:58 -420.453066 22.198075 BFGS: 7 11:06:58 -428.349684 19.718185 BFGS: 8 11:06:58 -436.301767 17.547557 BFGS: 9 11:06:58 -444.399172 15.845455 BFGS: 10 11:06:58 -452.088320 13.963741 BFGS: 11 11:06:58 -459.430072 12.201102 BFGS: 12 11:06:58 -466.315352 11.778406 BFGS: 13 11:06:58 -472.804256 11.618315 BFGS: 14 11:06:58 -478.992878 11.488439 BFGS: 15 11:06:58 -484.855094 11.158118 BFGS: 16 11:06:58 -490.455229 10.843847 BFGS: 17 11:06:58 -495.826224 10.464255 BFGS: 18 11:06:58 -501.030113 10.120992 BFGS: 19 11:06:58 -506.112599 9.814798 BFGS: 20 11:06:58 -511.133501 9.585248 BFGS: 21 11:06:58 -516.165336 10.898007 BFGS: 22 11:06:58 -521.294729 12.480149 BFGS: 23 11:06:58 -526.384864 13.963272 BFGS: 24 11:06:58 -531.753589 15.400088 BFGS: 25 11:06:59 -537.484856 16.727763 BFGS: 26 11:06:59 -543.752132 17.825810 BFGS: 27 11:06:59 -549.887609 18.070839 BFGS: 28 11:06:59 -553.439367 17.323779 BFGS: 29 11:06:59 -555.333005 17.641024 BFGS: 30 11:06:59 -556.851919 18.149989 BFGS: 31 11:06:59 -558.156390 18.551004 BFGS: 32 11:06:59 -559.318098 18.900350 BFGS: 33 11:06:59 -560.365344 19.184377 BFGS: 34 11:06:59 -561.323565 19.420817 BFGS: 35 11:06:59 -562.213740 19.621564 BFGS: 36 11:06:59 -563.055420 19.794009 BFGS: 37 11:06:59 -563.866031 19.944949 BFGS: 38 11:06:59 -564.659214 20.079929 BFGS: 39 11:06:59 -565.444580 20.205350 BFGS: 40 11:06:59 -566.228183 20.314155 BFGS: 41 11:06:59 -567.013835 20.414337 BFGS: 42 11:06:59 -567.803524 20.508644 BFGS: 43 11:06:59 -568.598559 20.592219 BFGS: 44 11:07:00 -569.400301 20.663285 BFGS: 45 11:07:00 -570.210587 20.728180 BFGS: 46 11:07:00 -571.028320 20.782116 BFGS: 47 11:07:00 -571.854122 20.837351 BFGS: 48 11:07:00 -572.687647 20.885923 BFGS: 49 11:07:00 -573.528226 20.925457 BFGS: 50 11:07:00 -574.375973 20.960178 BFGS: 51 11:07:00 -575.230550 20.993026 BFGS: 52 11:07:00 -576.091092 21.020109 BFGS: 53 11:07:00 -576.956765 21.043686 BFGS: 54 11:07:00 -577.826542 21.064631 BFGS: 55 11:07:00 -578.699839 21.083457 BFGS: 56 11:07:00 -579.575827 21.096197 BFGS: 57 11:07:00 -580.453498 21.111543 BFGS: 58 11:07:00 -581.331665 21.126955 BFGS: 59 11:07:00 -582.208714 21.141943 BFGS: 60 11:07:00 -583.083382 21.160239 BFGS: 61 11:07:00 -583.954059 21.175647 BFGS: 62 11:07:00 -584.819998 21.192182 BFGS: 63 11:07:00 -585.679896 21.209801 BFGS: 64 11:07:00 -586.532701 21.228858 BFGS: 65 11:07:00 -587.377488 21.249547 BFGS: 66 11:07:00 -588.213502 21.272045 BFGS: 67 11:07:00 -589.040171 21.296484 BFGS: 68 11:07:00 -589.857116 21.322966 BFGS: 69 11:07:00 -590.664815 21.355633 BFGS: 70 11:07:01 -591.462823 21.386450 BFGS: 71 11:07:01 -592.250699 21.419886 BFGS: 72 11:07:01 -593.029287 21.456462 BFGS: 73 11:07:01 -593.798920 21.507354 BFGS: 74 11:07:01 -594.558389 21.546613 BFGS: 75 11:07:01 -595.310092 21.591955 BFGS: 76 11:07:01 -596.054233 21.636606 BFGS: 77 11:07:01 -596.791619 21.692015 BFGS: 78 11:07:01 -597.522250 21.746414 BFGS: 79 11:07:01 -598.246661 21.797629 BFGS: 80 11:07:01 -598.966101 21.857693 BFGS: 81 11:07:01 -599.680276 21.913931 BFGS: 82 11:07:01 -600.390333 21.972534 BFGS: 83 11:07:01 -601.096718 22.032359 BFGS: 84 11:07:01 -601.799984 22.099138 BFGS: 85 11:07:01 -602.500040 22.169304 BFGS: 86 11:07:01 -603.197927 22.241818 BFGS: 87 11:07:01 -603.893959 22.310374 BFGS: 88 11:07:01 -604.589581 22.384078 BFGS: 89 11:07:01 -605.281637 22.465957 BFGS: 90 11:07:01 -605.978742 22.571761 BFGS: 91 11:07:01 -606.688774 22.696391 BFGS: 92 11:07:01 -607.425106 22.833750 BFGS: 93 11:07:02 -608.200694 22.979347 BFGS: 94 11:07:02 -609.028938 23.128004 BFGS: 95 11:07:02 -609.920736 23.274822 BFGS: 96 11:07:02 -610.884379 23.417709 BFGS: 97 11:07:02 -611.925954 23.552273 BFGS: 98 11:07:02 -613.051611 23.679489 BFGS: 99 11:07:02 -614.263919 23.797649 BFGS: 100 11:07:02 -615.563358 23.910430 BFGS: 101 11:07:02 -616.960387 24.019622 BFGS: 102 11:07:02 -618.450879 24.116788 BFGS: 103 11:07:02 -620.039846 24.199862 BFGS: 104 11:07:02 -621.726749 24.277683 BFGS: 105 11:07:02 -623.536241 24.338683 BFGS: 106 11:07:02 -625.457037 24.392361 BFGS: 107 11:07:02 -627.522965 24.443655 BFGS: 108 11:07:02 -629.743908 24.479789 BFGS: 109 11:07:02 -632.145435 24.513540 BFGS: 110 11:07:02 -634.756400 24.530556 BFGS: 111 11:07:02 -637.625797 24.534229 BFGS: 112 11:07:02 -640.800286 24.518544 BFGS: 113 11:07:02 -644.348584 24.471193 BFGS: 114 11:07:02 -648.309601 24.373184 BFGS: 115 11:07:02 -652.417699 24.213395 BFGS: 116 11:07:02 -655.776898 24.042683 BFGS: 117 11:07:02 -658.365801 23.897270 BFGS: 118 11:07:03 -660.499078 23.774660 BFGS: 119 11:07:03 -662.380274 23.664220 BFGS: 120 11:07:03 -664.116321 23.561587 BFGS: 121 11:07:03 -665.766261 23.467030 BFGS: 122 11:07:03 -667.360868 23.376983 BFGS: 123 11:07:03 -668.923732 23.294778 BFGS: 124 11:07:03 -670.457667 23.203214 BFGS: 125 11:07:03 -671.988664 23.106021 BFGS: 126 11:07:03 -673.513648 23.007291 BFGS: 127 11:07:03 -675.036173 22.903493 BFGS: 128 11:07:03 -676.561821 22.795735 BFGS: 129 11:07:03 -678.089371 22.682691 BFGS: 130 11:07:03 -679.620125 22.561090 BFGS: 131 11:07:03 -681.158991 22.429444 BFGS: 132 11:07:03 -682.703481 22.294276 BFGS: 133 11:07:03 -684.250537 22.148673 BFGS: 134 11:07:03 -685.805589 21.989758 BFGS: 135 11:07:03 -687.364544 21.818184 BFGS: 136 11:07:03 -688.927606 21.629803 BFGS: 137 11:07:03 -690.493804 21.429401 BFGS: 138 11:07:03 -692.059053 21.216919 BFGS: 139 11:07:03 -693.622521 20.982268 BFGS: 140 11:07:03 -695.184785 20.731616 BFGS: 141 11:07:03 -696.739679 20.457720 BFGS: 142 11:07:04 -698.291904 20.157540 BFGS: 143 11:07:04 -699.835375 19.839775 BFGS: 144 11:07:04 -701.371674 19.486211 BFGS: 145 11:07:04 -702.894518 19.238801 BFGS: 146 11:07:04 -704.424314 19.146595 BFGS: 147 11:07:04 -705.921412 19.060491 BFGS: 148 11:07:04 -707.444557 18.954258 BFGS: 149 11:07:04 -708.902533 18.868753 BFGS: 150 11:07:04 -710.454702 18.741830 BFGS: 151 11:07:04 -711.848236 18.657398 BFGS: 152 11:07:04 -713.452846 18.495846 BFGS: 153 11:07:04 -714.822878 18.410226 BFGS: 154 11:07:04 -716.389527 18.236852 BFGS: 155 11:07:04 -717.842944 18.110221 BFGS: 156 11:07:04 -719.179781 17.967097 BFGS: 157 11:07:04 -720.397443 17.841379 BFGS: 158 11:07:04 -721.518501 17.719151 BFGS: 159 11:07:04 -722.561082 17.607217 BFGS: 160 11:07:04 -723.542831 17.499983 BFGS: 161 11:07:04 -724.476211 17.411024 BFGS: 162 11:07:04 -725.373773 17.332862 BFGS: 163 11:07:04 -726.242259 17.258231 BFGS: 164 11:07:04 -727.088761 17.181585 BFGS: 165 11:07:04 -727.918609 17.117772 BFGS: 166 11:07:04 -728.736595 17.054222 BFGS: 167 11:07:04 -729.545319 17.004966 BFGS: 168 11:07:05 -730.347485 16.947269 BFGS: 169 11:07:05 -731.144256 16.894207 BFGS: 170 11:07:05 -731.938056 16.837777 BFGS: 171 11:07:05 -732.729065 16.788150 BFGS: 172 11:07:05 -733.519244 16.739037 BFGS: 173 11:07:05 -734.308108 16.700932 BFGS: 174 11:07:05 -735.096685 16.648803 BFGS: 175 11:07:05 -735.885588 16.606133 BFGS: 176 11:07:05 -736.675330 16.554598 BFGS: 177 11:07:05 -737.465624 16.508008 BFGS: 178 11:07:05 -738.257689 16.462537 BFGS: 179 11:07:05 -739.051060 16.415871 BFGS: 180 11:07:05 -739.845828 16.364847 BFGS: 181 11:07:05 -740.642059 16.315557 BFGS: 182 11:07:05 -741.439644 16.266829 BFGS: 183 11:07:05 -742.233926 16.207814 BFGS: 184 11:07:05 -743.018539 16.135170 BFGS: 185 11:07:05 -743.788241 16.048399 BFGS: 186 11:07:05 -744.536371 15.935023 BFGS: 187 11:07:05 -745.254148 15.799774 BFGS: 188 11:07:05 -745.937247 15.622135 BFGS: 189 11:07:05 -746.591246 15.420674 BFGS: 190 11:07:05 -747.231256 15.190772 BFGS: 191 11:07:05 -747.871006 14.952615 BFGS: 192 11:07:05 -748.516066 14.705936 BFGS: 193 11:07:06 -749.166385 14.458838 BFGS: 194 11:07:06 -749.822536 14.218697 BFGS: 195 11:07:06 -750.480548 13.971854 BFGS: 196 11:07:06 -751.143311 13.713032 BFGS: 197 11:07:06 -751.809583 13.462827 BFGS: 198 11:07:06 -752.478928 13.201040 BFGS: 199 11:07:06 -753.150122 12.948032 BFGS: 200 11:07:06 -753.825401 12.679150 BFGS: 201 11:07:06 -754.502245 12.427240 BFGS: 202 11:07:06 -755.182872 12.155455 BFGS: 203 11:07:06 -755.864069 11.906269 BFGS: 204 11:07:06 -756.548647 11.633304 BFGS: 205 11:07:06 -757.234411 11.377120 BFGS: 206 11:07:06 -757.924306 11.099373 BFGS: 207 11:07:06 -758.616875 10.838640 BFGS: 208 11:07:06 -759.314063 10.561405 BFGS: 209 11:07:06 -760.014461 10.303063 BFGS: 210 11:07:06 -760.718036 10.027369 BFGS: 211 11:07:06 -761.425694 10.101482 BFGS: 212 11:07:06 -762.137719 10.280374 BFGS: 213 11:07:06 -762.853960 10.450921 BFGS: 214 11:07:06 -763.574492 10.612197 BFGS: 215 11:07:06 -764.299969 10.764114 BFGS: 216 11:07:07 -765.031510 10.900486 BFGS: 217 11:07:07 -765.769033 11.028346 BFGS: 218 11:07:07 -766.513929 11.140786 BFGS: 219 11:07:07 -767.267715 11.242257 BFGS: 220 11:07:07 -768.030200 11.329689 BFGS: 221 11:07:07 -768.803197 11.400583 BFGS: 222 11:07:07 -769.587231 11.457202 BFGS: 223 11:07:07 -770.385082 11.493027 BFGS: 224 11:07:07 -771.197166 11.514784 BFGS: 225 11:07:07 -772.030002 11.510382 BFGS: 226 11:07:07 -772.884139 11.488497 BFGS: 227 11:07:07 -773.696297 11.437972 BFGS: 228 11:07:07 -774.462172 11.378067 BFGS: 229 11:07:07 -775.172661 11.289460 BFGS: 230 11:07:07 -775.854346 11.199809 BFGS: 231 11:07:07 -776.487863 11.076935 BFGS: 232 11:07:07 -777.107235 10.965131 BFGS: 233 11:07:07 -777.682438 10.813649 BFGS: 234 11:07:07 -778.256119 10.685948 BFGS: 235 11:07:07 -778.791197 10.527350 BFGS: 236 11:07:07 -779.326546 10.390356 BFGS: 237 11:07:07 -779.833111 10.216769 BFGS: 238 11:07:07 -780.339882 10.055846 BFGS: 239 11:07:07 -780.829298 9.876078 BFGS: 240 11:07:08 -781.316937 9.706586 BFGS: 241 11:07:08 -781.792884 9.528316 BFGS: 242 11:07:08 -782.266236 9.356814 BFGS: 243 11:07:08 -782.731560 9.180911 BFGS: 244 11:07:08 -783.194658 9.010595 BFGS: 245 11:07:08 -783.651819 8.841574 BFGS: 246 11:07:08 -784.107534 8.682392 BFGS: 247 11:07:08 -784.557560 8.520481 BFGS: 248 11:07:08 -785.004172 8.367849 BFGS: 249 11:07:08 -785.446227 8.213974 BFGS: 250 11:07:08 -785.885138 8.066028 BFGS: 251 11:07:08 -786.315238 7.921580 BFGS: 252 11:07:08 -786.738386 7.783461 BFGS: 253 11:07:08 -787.158174 7.649847 BFGS: 254 11:07:08 -787.573926 7.521407 BFGS: 255 11:07:08 -787.991579 7.401245 BFGS: 256 11:07:08 -788.391681 7.282839 BFGS: 257 11:07:08 -788.864481 7.153032 BFGS: 258 11:07:08 -789.320041 7.027468 BFGS: 259 11:07:08 -789.767876 6.914176 BFGS: 260 11:07:08 -790.231907 6.792588 BFGS: 261 11:07:09 -790.726429 6.819908 BFGS: 262 11:07:09 -791.245845 6.896186 BFGS: 263 11:07:09 -791.803394 6.971118 BFGS: 264 11:07:09 -792.403117 7.058324 BFGS: 265 11:07:09 -793.054556 7.150424 BFGS: 266 11:07:09 -793.765163 7.249597 BFGS: 267 11:07:09 -794.544839 7.356599 BFGS: 268 11:07:09 -795.404493 7.469958 BFGS: 269 11:07:09 -796.358826 7.591390 BFGS: 270 11:07:09 -797.422240 7.726673 BFGS: 271 11:07:09 -798.612874 7.874462 BFGS: 272 11:07:09 -799.952702 8.233728 BFGS: 273 11:07:09 -801.468508 8.833801 BFGS: 274 11:07:09 -803.183746 9.487970 BFGS: 275 11:07:09 -805.118376 10.192190 BFGS: 276 11:07:09 -807.275431 10.923168 BFGS: 277 11:07:09 -809.616657 11.647876 BFGS: 278 11:07:09 -812.043533 12.317482 BFGS: 279 11:07:09 -814.286673 12.786410 BFGS: 280 11:07:09 -816.308809 13.104175 BFGS: 281 11:07:09 -818.165911 13.306594 BFGS: 282 11:07:09 -819.660495 13.408161 BFGS: 283 11:07:09 -820.956160 13.456678 BFGS: 284 11:07:10 -822.143936 13.472498 BFGS: 285 11:07:10 -823.263386 13.467539 BFGS: 286 11:07:10 -824.336103 13.455434 BFGS: 287 11:07:10 -825.375165 13.435075 BFGS: 288 11:07:10 -826.380609 13.412563 BFGS: 289 11:07:10 -827.372888 13.388861 BFGS: 290 11:07:10 -828.339008 13.363617 BFGS: 291 11:07:10 -829.297474 13.340851 BFGS: 292 11:07:10 -830.234270 13.316380 BFGS: 293 11:07:10 -831.165996 13.297281 BFGS: 294 11:07:10 -832.078554 13.272172 BFGS: 295 11:07:10 -832.990578 13.255633 BFGS: 296 11:07:10 -833.881465 13.232754 BFGS: 297 11:07:10 -834.777264 13.220302 BFGS: 298 11:07:10 -835.645861 13.198284 BFGS: 299 11:07:10 -836.531327 13.192451 BFGS: 300 11:07:10 -837.380446 13.163950 BFGS: 301 11:07:10 -838.255812 13.160956 BFGS: 302 11:07:10 -839.079621 13.120668 BFGS: 303 11:07:10 -839.948073 13.123872 BFGS: 304 11:07:11 -840.747269 13.070022 BFGS: 305 11:07:11 -841.596855 13.071010 BFGS: 306 11:07:11 -842.379997 13.011968 BFGS: 307 11:07:11 -843.204627 12.994298 BFGS: 308 11:07:11 -843.976746 12.927865 BFGS: 309 11:07:11 -844.771421 12.886349 BFGS: 310 11:07:11 -845.527607 12.807156 BFGS: 311 11:07:11 -846.293114 12.739708 BFGS: 312 11:07:11 -847.028577 12.639440 BFGS: 313 11:07:11 -847.763342 12.540831 BFGS: 314 11:07:11 -848.471575 12.413217 BFGS: 315 11:07:11 -849.172615 12.280029 BFGS: 316 11:07:11 -849.847598 12.116907 BFGS: 317 11:07:11 -850.514364 11.941652 BFGS: 318 11:07:11 -851.153636 11.736113 BFGS: 319 11:07:11 -851.780956 11.515792 BFGS: 320 11:07:11 -852.380435 11.264303 BFGS: 321 11:07:11 -852.965931 10.995565 BFGS: 322 11:07:11 -853.522943 10.695574 BFGS: 323 11:07:11 -854.065107 10.377088 BFGS: 324 11:07:11 -854.578224 10.027698 BFGS: 325 11:07:11 -855.076818 9.659286 BFGS: 326 11:07:12 -855.545903 9.260567 BFGS: 327 11:07:12 -856.002076 8.842256 BFGS: 328 11:07:12 -856.428211 8.394405 BFGS: 329 11:07:12 -856.844633 7.928490 BFGS: 330 11:07:12 -857.229550 7.734755 BFGS: 331 11:07:12 -857.610384 7.526655 BFGS: 332 11:07:12 -857.957146 7.292241 BFGS: 333 11:07:12 -858.312788 7.042111 BFGS: 334 11:07:12 -858.630189 6.947815 BFGS: 335 11:07:12 -858.973359 6.870882 BFGS: 336 11:07:12 -859.274284 6.780885 BFGS: 337 11:07:12 -859.631670 6.623404 BFGS: 338 11:07:12 -859.946799 6.443450 BFGS: 339 11:07:12 -860.355142 6.139931 BFGS: 340 11:07:12 -860.731350 5.789794 BFGS: 341 11:07:12 -861.157710 5.355615 BFGS: 342 11:07:12 -861.556124 4.899914 BFGS: 343 11:07:12 -861.923919 4.489647 BFGS: 344 11:07:12 -862.274208 4.070922 BFGS: 345 11:07:12 -862.595771 3.707595 BFGS: 346 11:07:12 -862.904089 3.330361 BFGS: 347 11:07:13 -863.189028 2.994688 BFGS: 348 11:07:13 -863.459555 2.644277 BFGS: 349 11:07:13 -863.707615 2.597253 BFGS: 350 11:07:13 -863.937400 2.512070 BFGS: 351 11:07:13 -864.142610 2.368782 BFGS: 352 11:07:13 -864.323843 2.170418 BFGS: 353 11:07:13 -864.475739 1.906908 BFGS: 354 11:07:13 -864.596542 1.568303 BFGS: 355 11:07:13 -864.678941 1.124556 BFGS: 356 11:07:13 -864.712994 0.808840 BFGS: 357 11:07:13 -864.724184 0.698861 BFGS: 358 11:07:13 -864.744246 0.434157 BFGS: 359 11:07:13 -864.748756 0.328628 BFGS: 360 11:07:13 -864.750613 0.255517 BFGS: 361 11:07:13 -864.752180 0.191537 BFGS: 362 11:07:13 -864.754145 0.110804 BFGS: 363 11:07:13 -864.755374 0.074488 BFGS: 364 11:07:13 -864.756034 0.078167 BFGS: 365 11:07:13 -864.756351 0.066668 BFGS: 366 11:07:14 -864.756488 0.045407 BFGS: 367 11:07:14 -864.756537 0.030693 BFGS: 368 11:07:14 -864.756568 0.021542 BFGS: 369 11:07:14 -864.756590 0.016585 BFGS: 370 11:07:14 -864.756603 0.015653 BFGS: 371 11:07:14 -864.756608 0.011783 BFGS: 372 11:07:14 -864.756613 0.008131 BFGS: 373 11:07:14 -864.756616 0.005264 BFGS: 374 11:07:14 -864.756618 0.002044 BFGS: 375 11:07:14 -864.756618 0.000429 BFGS: 376 11:07:14 -864.756618 0.000082 BFGS: 377 11:07:14 -864.756618 0.000052 BFGS: 378 11:07:14 -864.756618 0.000022 BFGS: 379 11:07:14 -864.756618 0.000007 BFGS: 380 11:07:14 -864.756618 0.000005 BFGS: 381 11:07:14 -864.756618 0.000004 BFGS: 382 11:07:14 -864.756618 0.000003 BFGS: 383 11:07:14 -864.756618 0.000003 BFGS: 384 11:07:14 -864.756618 0.000002 BFGS: 385 11:07:14 -864.756618 0.000002 BFGS: 386 11:07:14 -864.756618 0.000002 BFGS: 387 11:07:15 -864.756618 0.000001 BFGS: 388 11:07:15 -864.756618 0.000001 BFGS: 389 11:07:15 -864.756618 0.000001 BFGS: 390 11:07:15 -864.756618 0.000001 BFGS: 391 11:07:15 -864.756618 0.000001 BFGS: 392 11:07:15 -864.756618 0.000001 BFGS: 393 11:07:15 -864.756618 0.000001 BFGS: 394 11:07:15 -864.756618 0.000000 BFGS: 395 11:07:15 -864.756618 0.000000 BFGS: 396 11:07:15 -864.756618 0.000000 BFGS: 397 11:07:15 -864.756618 0.000000 BFGS: 398 11:07:15 -864.756618 0.000000 BFGS: 399 11:07:15 -864.756618 0.000000 BFGS: 400 11:07:15 -864.756618 0.000000 BFGS: 401 11:07:15 -864.756618 0.000000 BFGS: 402 11:07:15 -864.756618 0.000000 BFGS: 403 11:07:15 -864.756618 0.000000 BFGS: 404 11:07:15 -864.756618 0.000000 BFGS: 405 11:07:15 -864.756618 0.000000 BFGS: 406 11:07:15 -864.756618 0.000000 BFGS: 407 11:07:15 -864.756618 0.000000 BFGS: 408 11:07:16 -864.756618 0.000000 BFGS: 409 11:07:16 -864.756618 0.000000 BFGS: 410 11:07:16 -864.756618 0.000000 BFGS: 411 11:07:16 -864.756618 0.000000 BFGS: 412 11:07:16 -864.756618 0.000000 BFGS: 413 11:07:16 -864.756618 0.000000 BFGS: 414 11:07:16 -864.756618 0.000000 BFGS: 415 11:07:16 -864.756618 0.000000 BFGS: 416 11:07:16 -864.756618 0.000000 BFGS: 417 11:07:16 -864.756618 0.000000 Minimization converged after 417 steps. Maximum force component: 9.420492566550349e-09 eV/Angstrom Maximum stress component: 2.2306116114381948e-10 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[2.89807862e-16 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [6.52802431e-16 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.16138261e-12 7.50000000e-01] [4.17223166e-01 2.33336150e-01 6.25834750e-01] [5.82776834e-01 2.33336150e-01 8.74165250e-01] [9.17223166e-01 7.33336150e-01 6.25834750e-01] [8.27768335e-02 7.33336150e-01 8.74165250e-01] [5.82776834e-01 7.66663850e-01 3.74165250e-01] [4.17223166e-01 7.66663850e-01 1.25834750e-01] [8.27768335e-02 2.66663850e-01 3.74165250e-01] [9.17223166e-01 2.66663850e-01 1.25834750e-01] [9.17223166e-01 2.66663850e-01 6.25834750e-01] [8.27768335e-02 2.66663850e-01 8.74165250e-01] [4.17223166e-01 7.66663850e-01 6.25834750e-01] [5.82776834e-01 7.66663850e-01 8.74165250e-01] [8.27768335e-02 7.33336150e-01 3.74165250e-01] [9.17223166e-01 7.33336150e-01 1.25834750e-01] [5.82776834e-01 2.33336150e-01 3.74165250e-01] [4.17223166e-01 2.33336150e-01 1.25834750e-01] [1.73519915e-17 7.34666866e-49 4.63598834e-17] [5.44491855e-16 5.04174541e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.52522454e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.93193541e-01 5.00000000e-01 2.89790311e-01] [8.06806459e-01 5.00000000e-01 2.10209689e-01] [6.93193541e-01 7.80708831e-13 2.89790311e-01] [3.06806459e-01 7.80708831e-13 2.10209689e-01] [8.06806459e-01 5.00000000e-01 7.10209689e-01] [1.93193541e-01 5.00000000e-01 7.89790311e-01] [3.06806459e-01 1.00000000e+00 7.10209689e-01] [6.93193541e-01 1.00000000e+00 7.89790311e-01]] cellpar = Cell([[12.234045545347305, 2.429622090319826e-17, -0.3908056108377015], [1.4382201323114658e-17, 4.889557343925021, -3.44770261976865e-17], [-4.6658840747609105, -3.78445243884824e-17, 4.167791029690216]]) forces = [[-2.13830954e-27 -7.62280434e-10 5.36529889e-27] [-2.16497293e-27 -7.62280434e-10 5.37249108e-27] [ 2.16497293e-27 7.62280434e-10 -5.37249108e-27] [ 2.15761146e-27 7.62280434e-10 -5.36591547e-27] [ 2.24875485e-09 -8.07583751e-10 -2.00880267e-09] [-2.24875485e-09 -8.07583751e-10 2.00880267e-09] [ 2.24875485e-09 -8.07583751e-10 -2.00880267e-09] [-2.24875485e-09 -8.07583751e-10 2.00880267e-09] [-2.24875485e-09 8.07583751e-10 2.00880267e-09] [ 2.24875485e-09 8.07583751e-10 -2.00880267e-09] [-2.24875485e-09 8.07583751e-10 2.00880267e-09] [ 2.24875485e-09 8.07583751e-10 -2.00880267e-09] [-6.83539999e-10 -1.70781080e-09 -3.17968368e-09] [ 6.83539999e-10 -1.70781080e-09 3.17968368e-09] [-6.83539999e-10 -1.70781080e-09 -3.17968368e-09] [ 6.83539999e-10 -1.70781080e-09 3.17968368e-09] [ 6.83539999e-10 1.70781080e-09 3.17968368e-09] [-6.83539999e-10 1.70781080e-09 -3.17968368e-09] [ 6.83539999e-10 1.70781080e-09 3.17968368e-09] [-6.83539999e-10 1.70781080e-09 -3.17968368e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.95423309e-09 3.10389063e-10 9.42049257e-09] [-5.95423309e-09 3.10389063e-10 -9.42049257e-09] [ 5.95423309e-09 3.10389063e-10 9.42049257e-09] [-5.95423309e-09 3.10389063e-10 -9.42049257e-09] [-5.95423309e-09 -3.10389063e-10 -9.42049257e-09] [ 5.95423309e-09 -3.10389063e-10 9.42049257e-09] [-5.95423309e-09 -3.10389063e-10 -9.42049257e-09] [ 5.95423309e-09 -3.10389063e-10 9.42049257e-09]] stress = [ 1.02077306e-10 4.99635436e-11 2.23061161e-10 1.09879226e-26 6.03230250e-11 -2.62196275e-28] energy per atom = -27.023644325036614 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_mC32_15_e2f_cf, while relaxed is A5B3_oI16_71_am_bf. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A5B3_mC32_15_e2f_cf, while relaxed is A5B3_oI16_71_am_bf. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.