element(s): ['O', 'V'] AFLOW prototype label: A7B4_aP22_2_7i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.7737', '0.85055435', '1.8046415', '88.2316', '83.7578', '75.5073', '0.14240192', '0.088363817', '0.019547843', '0.17929998', '0.56595359', '0.050770372', '0.49888113', '0.84709024', '0.094285772', '0.56576509', '0.29820489', '0.12925476', '0.83946268', '0.49647929', '0.20006023', '0.92929099', '0.95147431', '0.20190311', '0.24773947', '0.58022594', '0.26311909', '0.85829555', '0.18852909', '0.080559269', '0.36025969', '0.21267842', '0.052193232', '0.52687365', '0.60307603', '0.19742967', '0.040968412', '0.65373019', '0.1829996'] Parameter values for parameter set 1: ['6.9613', '0.80854151', '1.0196084', '70.7508', '63.8077', '75.9656', '0.94997253', '0.19815161', '0.56879168', '0.89619478', '0.46534917', '0.86019948', '0.83079275', '0.9768874', '0.98037997', '0.77475087', '0.16669653', '0.29754475', '0.67117184', '0.64362474', '0.40501917', '0.61248645', '0.90875919', '0.74678679', '0.53040287', '0.39825146', '0.83870165', '0.90142785', '0.81126449', '0.74393886', '0.89679803', '0.81582709', '0.24517026', '0.63330372', '0.26807225', '0.58977133', '0.62609605', '0.29322193', '0.080901828'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.14240192 0.08836382 0.01954784] [0.17929998 0.56595359 0.05077037] [0.49888113 0.84709024 0.09428577] [0.56576509 0.29820489 0.12925476] [0.83946268 0.49647929 0.20006023] [0.92929099 0.95147431 0.20190311] [0.24773947 0.58022594 0.26311909] [0.85829555 0.18852909 0.08055927] [0.36025969 0.21267842 0.05219323] [0.52687365 0.60307603 0.19742967] [0.04096841 0.65373019 0.1829996 ]] spacegroup = 2 cell = [[6.7737, 0, 0], [1.4418286706015, 5.5780695625486, 0], [1.3291453074277, 0.046068098354896, 12.151537815933]] ========================================= Step Time Energy fmax BFGS: 0 11:56:13 -141.806731 4.051136 BFGS: 1 11:56:13 -142.722463 8.233194 BFGS: 2 11:56:13 -142.715116 6.991876 BFGS: 3 11:56:13 -142.224559 11.721528 BFGS: 4 11:56:13 -142.509879 8.597254 BFGS: 5 11:56:13 -143.417360 2.434191 BFGS: 6 11:56:13 -143.688748 7.863036 BFGS: 7 11:56:13 -143.540986 8.917553 BFGS: 8 11:56:13 -144.202018 9.081995 BFGS: 9 11:56:13 -144.010041 6.593294 BFGS: 10 11:56:13 -143.905087 3.791142 BFGS: 11 11:56:13 -144.468293 5.025199 BFGS: 12 11:56:13 -144.183475 7.619548 BFGS: 13 11:56:13 -144.797959 2.048787 BFGS: 14 11:56:14 -144.912017 2.570988 BFGS: 15 11:56:14 -145.009511 3.802693 BFGS: 16 11:56:14 -145.167982 3.446118 BFGS: 17 11:56:14 -145.303770 1.029947 BFGS: 18 11:56:14 -145.407770 0.897832 BFGS: 19 11:56:14 -145.496126 0.797474 BFGS: 20 11:56:14 -145.574499 0.696429 BFGS: 21 11:56:14 -145.641194 0.724769 BFGS: 22 11:56:14 -145.698416 0.742340 BFGS: 23 11:56:14 -145.751022 0.707749 BFGS: 24 11:56:15 -145.800350 0.753390 BFGS: 25 11:56:15 -145.848391 0.664855 BFGS: 26 11:56:15 -145.894421 0.737312 BFGS: 27 11:56:15 -145.945982 0.678867 BFGS: 28 11:56:15 -145.995567 1.373846 BFGS: 29 11:56:15 -146.055981 1.431934 BFGS: 30 11:56:15 -146.097909 1.972941 BFGS: 31 11:56:15 -146.148070 0.876823 BFGS: 32 11:56:15 -146.196876 1.084995 BFGS: 33 11:56:15 -146.244263 1.030314 BFGS: 34 11:56:16 -146.286292 0.713568 BFGS: 35 11:56:16 -146.326004 0.817420 BFGS: 36 11:56:16 -146.359848 0.489697 BFGS: 37 11:56:16 -146.390554 0.622253 BFGS: 38 11:56:16 -146.421009 0.506049 BFGS: 39 11:56:16 -146.448198 0.428021 BFGS: 40 11:56:16 -146.475121 0.434457 BFGS: 41 11:56:16 -146.495911 0.457537 BFGS: 42 11:56:16 -146.516436 0.582819 BFGS: 43 11:56:16 -146.530346 0.292203 BFGS: 44 11:56:16 -146.544330 0.678279 BFGS: 45 11:56:16 -146.553741 0.301267 BFGS: 46 11:56:16 -146.560196 0.299637 BFGS: 47 11:56:16 -146.568318 0.268642 BFGS: 48 11:56:16 -146.571842 0.122876 BFGS: 49 11:56:16 -146.574987 0.217293 BFGS: 50 11:56:16 -146.576810 0.158916 BFGS: 51 11:56:16 -146.578107 0.203214 BFGS: 52 11:56:16 -146.581377 0.407486 BFGS: 53 11:56:17 -146.582674 0.283487 BFGS: 54 11:56:17 -146.583831 0.079067 BFGS: 55 11:56:17 -146.584830 0.139652 BFGS: 56 11:56:17 -146.585645 0.130354 BFGS: 57 11:56:17 -146.585999 0.047955 BFGS: 58 11:56:17 -146.586353 0.084895 BFGS: 59 11:56:17 -146.586688 0.119146 BFGS: 60 11:56:17 -146.587044 0.076323 BFGS: 61 11:56:17 -146.587409 0.084381 BFGS: 62 11:56:17 -146.587685 0.093822 BFGS: 63 11:56:17 -146.588390 0.143118 BFGS: 64 11:56:17 -146.588559 0.096247 BFGS: 65 11:56:17 -146.588579 0.077610 BFGS: 66 11:56:17 -146.588786 0.147377 BFGS: 67 11:56:17 -146.588932 0.070087 BFGS: 68 11:56:17 -146.589072 0.022290 BFGS: 69 11:56:17 -146.589104 0.072105 BFGS: 70 11:56:17 -146.589299 0.067611 BFGS: 71 11:56:17 -146.589287 0.035049 BFGS: 72 11:56:17 -146.589429 0.032146 BFGS: 73 11:56:17 -146.589649 0.061698 BFGS: 74 11:56:17 -146.589709 0.021836 BFGS: 75 11:56:17 -146.589896 0.025272 BFGS: 76 11:56:17 -146.590181 0.037629 BFGS: 77 11:56:17 -146.590277 0.036215 BFGS: 78 11:56:17 -146.590488 0.060644 BFGS: 79 11:56:17 -146.590606 0.056674 BFGS: 80 11:56:17 -146.590687 0.050566 BFGS: 81 11:56:17 -146.590871 0.044853 BFGS: 82 11:56:17 -146.591113 0.049447 BFGS: 83 11:56:18 -146.591164 0.047805 BFGS: 84 11:56:18 -146.591312 0.050736 BFGS: 85 11:56:18 -146.591715 0.053517 BFGS: 86 11:56:18 -146.591889 0.054931 BFGS: 87 11:56:18 -146.592089 0.048441 BFGS: 88 11:56:18 -146.592437 0.057205 BFGS: 89 11:56:18 -146.592680 0.056112 BFGS: 90 11:56:18 -146.593201 0.057487 BFGS: 91 11:56:18 -146.593625 0.070175 BFGS: 92 11:56:18 -146.594054 0.054906 BFGS: 93 11:56:18 -146.594424 0.111178 BFGS: 94 11:56:18 -146.594904 0.100721 BFGS: 95 11:56:18 -146.595572 0.089153 BFGS: 96 11:56:18 -146.596461 0.078679 BFGS: 97 11:56:18 -146.597144 0.060364 BFGS: 98 11:56:18 -146.597702 0.062063 BFGS: 99 11:56:18 -146.598414 0.059600 BFGS: 100 11:56:18 -146.599194 0.081726 BFGS: 101 11:56:18 -146.599981 0.091246 BFGS: 102 11:56:18 -146.601025 0.091252 BFGS: 103 11:56:18 -146.602167 0.095972 BFGS: 104 11:56:18 -146.603008 0.074591 BFGS: 105 11:56:18 -146.604032 0.073596 BFGS: 106 11:56:18 -146.604989 0.145622 BFGS: 107 11:56:18 -146.606025 0.145877 BFGS: 108 11:56:18 -146.606635 0.251964 BFGS: 109 11:56:18 -146.607093 0.106857 BFGS: 110 11:56:18 -146.607387 0.058411 BFGS: 111 11:56:18 -146.607570 0.042622 BFGS: 112 11:56:18 -146.607769 0.037257 BFGS: 113 11:56:18 -146.607904 0.042295 BFGS: 114 11:56:18 -146.608066 0.064514 BFGS: 115 11:56:18 -146.608157 0.052050 BFGS: 116 11:56:18 -146.608248 0.033399 BFGS: 117 11:56:18 -146.608327 0.025697 BFGS: 118 11:56:19 -146.608458 0.031094 BFGS: 119 11:56:19 -146.604178 0.176535 BFGS: 120 11:56:19 -146.608676 0.073389 BFGS: 121 11:56:19 -146.608761 0.028229 BFGS: 122 11:56:19 -146.609004 0.032491 BFGS: 123 11:56:19 -146.609227 0.063850 BFGS: 124 11:56:19 -146.609348 0.060559 BFGS: 125 11:56:19 -146.609624 0.037264 BFGS: 126 11:56:19 -146.609846 0.037625 BFGS: 127 11:56:19 -146.610099 0.047446 BFGS: 128 11:56:19 -146.610329 0.054542 BFGS: 129 11:56:19 -146.610552 0.047558 BFGS: 130 11:56:19 -146.610748 0.037520 BFGS: 131 11:56:19 -146.610977 0.065140 BFGS: 132 11:56:19 -146.611305 0.107824 BFGS: 133 11:56:19 -146.611781 0.135688 BFGS: 134 11:56:19 -146.612329 0.113931 BFGS: 135 11:56:19 -146.612764 0.078748 BFGS: 136 11:56:19 -146.613245 0.084821 BFGS: 137 11:56:19 -146.613714 0.130861 BFGS: 138 11:56:19 -146.614446 0.215365 BFGS: 139 11:56:19 -146.615340 0.193549 BFGS: 140 11:56:19 -146.616049 0.206096 BFGS: 141 11:56:19 -146.616830 0.160410 BFGS: 142 11:56:19 -146.617558 0.144269 BFGS: 143 11:56:19 -146.618332 0.088979 BFGS: 144 11:56:19 -146.618989 0.085412 BFGS: 145 11:56:19 -146.619693 0.050200 BFGS: 146 11:56:19 -146.620156 0.052775 BFGS: 147 11:56:19 -146.620656 0.096327 BFGS: 148 11:56:19 -146.620912 0.046620 BFGS: 149 11:56:19 -146.621151 0.078035 BFGS: 150 11:56:19 -146.621451 0.070394 BFGS: 151 11:56:20 -146.621860 0.059200 BFGS: 152 11:56:20 -146.622074 0.059337 BFGS: 153 11:56:20 -146.622221 0.043371 BFGS: 154 11:56:20 -146.622316 0.048791 BFGS: 155 11:56:20 -146.622402 0.080765 BFGS: 156 11:56:20 -146.622479 0.068535 BFGS: 157 11:56:20 -146.622536 0.031228 BFGS: 158 11:56:20 -146.622561 0.020532 BFGS: 159 11:56:20 -146.622583 0.022869 BFGS: 160 11:56:20 -146.622590 0.058699 BFGS: 161 11:56:20 -146.622592 0.018532 BFGS: 162 11:56:20 -146.622595 0.018817 BFGS: 163 11:56:20 -146.622596 0.018727 BFGS: 164 11:56:20 -146.622596 0.057933 BFGS: 165 11:56:20 -146.622597 0.018357 BFGS: 166 11:56:20 -146.622598 0.018143 BFGS: 167 11:56:20 -146.622591 0.059322 BFGS: 168 11:56:20 -146.622597 0.058563 BFGS: 169 11:56:21 -146.622588 0.020971 BFGS: 170 11:56:21 -146.622597 0.018521 BFGS: 171 11:56:21 -146.622590 0.059454 BFGS: 172 11:56:21 -146.622600 0.058464 BFGS: 173 11:56:21 -146.622579 0.022273 BFGS: 174 11:56:21 -146.622594 0.018929 BFGS: 175 11:56:21 -146.622588 0.059592 BFGS: 176 11:56:21 -146.622599 0.018035 BFGS: 177 11:56:21 -146.622601 0.017224 BFGS: 178 11:56:21 -146.622584 0.059842 BFGS: 179 11:56:21 -146.622597 0.058920 BFGS: 180 11:56:21 -146.622561 0.024700 BFGS: 181 11:56:21 -146.622590 0.019340 BFGS: 182 11:56:21 -146.622580 0.060189 BFGS: 183 11:56:22 -146.622599 0.018069 BFGS: 184 11:56:22 -146.622601 0.058814 BFGS: 185 11:56:22 -146.622601 0.017865 BFGS: 186 11:56:22 -146.622601 0.017746 BFGS: 187 11:56:22 -146.622557 0.062941 BFGS: 188 11:56:22 -146.622592 0.059537 BFGS: 189 11:56:22 -146.622535 0.026244 BFGS: 190 11:56:22 -146.622589 0.019144 BFGS: 191 11:56:22 -146.622545 0.064908 BFGS: 192 11:56:22 -146.622598 0.059201 BFGS: 193 11:56:22 -146.622520 0.027216 BFGS: 194 11:56:22 -146.622584 0.019775 BFGS: 195 11:56:22 -146.622535 0.066282 BFGS: 196 11:56:22 -146.622600 0.059185 BFGS: 197 11:56:22 -146.622505 0.028241 BFGS: 198 11:56:22 -146.622580 0.020266 BFGS: 199 11:56:22 -146.622525 0.067541 BFGS: 200 11:56:22 -146.622602 0.059211 BFGS: 201 11:56:22 -146.622489 0.029301 BFGS: 202 11:56:23 -146.622577 0.020723 BFGS: 203 11:56:23 -146.622515 0.068737 BFGS: 204 11:56:23 -146.622603 0.059242 BFGS: 205 11:56:23 -146.622473 0.030400 BFGS: 206 11:56:23 -146.622573 0.021169 BFGS: 207 11:56:23 -146.622504 0.069844 BFGS: 208 11:56:23 -146.622604 0.059272 BFGS: 209 11:56:23 -146.622456 0.031509 BFGS: 210 11:56:23 -146.622570 0.021610 BFGS: 211 11:56:23 -146.622492 0.070912 BFGS: 212 11:56:23 -146.622605 0.059302 BFGS: 213 11:56:23 -146.622439 0.032603 BFGS: 214 11:56:23 -146.622566 0.022047 BFGS: 215 11:56:23 -146.622481 0.071960 BFGS: 216 11:56:23 -146.622607 0.059330 BFGS: 217 11:56:23 -146.622421 0.033641 BFGS: 218 11:56:23 -146.622562 0.022483 BFGS: 219 11:56:24 -146.622469 0.073002 BFGS: 220 11:56:24 -146.622608 0.059358 BFGS: 221 11:56:24 -146.622402 0.034627 BFGS: 222 11:56:24 -146.622558 0.022918 BFGS: 223 11:56:24 -146.622457 0.074039 BFGS: 224 11:56:24 -146.622610 0.059384 BFGS: 225 11:56:24 -146.622383 0.035580 BFGS: 226 11:56:24 -146.622554 0.023349 BFGS: 227 11:56:24 -146.622445 0.075083 BFGS: 228 11:56:24 -146.622611 0.059410 BFGS: 229 11:56:24 -146.622364 0.036464 BFGS: 230 11:56:24 -146.622549 0.023780 BFGS: 231 11:56:24 -146.622432 0.076140 BFGS: 232 11:56:24 -146.622612 0.059436 BFGS: 233 11:56:24 -146.622344 0.037315 BFGS: 234 11:56:24 -146.622545 0.024207 BFGS: 235 11:56:24 -146.622420 0.077193 BFGS: 236 11:56:25 -146.622614 0.059461 BFGS: 237 11:56:25 -146.622324 0.038130 BFGS: 238 11:56:25 -146.622541 0.024630 BFGS: 239 11:56:25 -146.622407 0.078241 BFGS: 240 11:56:25 -146.622615 0.059486 BFGS: 241 11:56:25 -146.622304 0.038916 BFGS: 242 11:56:25 -146.622537 0.025047 BFGS: 243 11:56:25 -146.622395 0.079278 BFGS: 244 11:56:25 -146.622616 0.059511 BFGS: 245 11:56:25 -146.622283 0.039682 BFGS: 246 11:56:25 -146.622532 0.025459 BFGS: 247 11:56:25 -146.622382 0.080309 BFGS: 248 11:56:25 -146.622618 0.059536 BFGS: 249 11:56:25 -146.622263 0.040418 BFGS: 250 11:56:25 -146.622528 0.025863 BFGS: 251 11:56:25 -146.622369 0.081323 BFGS: 252 11:56:26 -146.622619 0.059561 BFGS: 253 11:56:26 -146.622242 0.041138 BFGS: 254 11:56:26 -146.622523 0.026260 BFGS: 255 11:56:26 -146.622356 0.082320 BFGS: 256 11:56:26 -146.622620 0.059586 BFGS: 257 11:56:26 -146.622221 0.041835 BFGS: 258 11:56:26 -146.622519 0.026650 BFGS: 259 11:56:26 -146.622343 0.083304 BFGS: 260 11:56:26 -146.622622 0.059611 BFGS: 261 11:56:26 -146.622200 0.042515 BFGS: 262 11:56:26 -146.622515 0.027032 BFGS: 263 11:56:26 -146.622331 0.084260 BFGS: 264 11:56:26 -146.622623 0.059636 BFGS: 265 11:56:26 -146.622178 0.043172 BFGS: 266 11:56:26 -146.622510 0.027407 BFGS: 267 11:56:26 -146.622318 0.085216 BFGS: 268 11:56:26 -146.622624 0.059661 BFGS: 269 11:56:26 -146.622157 0.043797 BFGS: 270 11:56:26 -146.622506 0.027774 BFGS: 271 11:56:26 -146.622305 0.086147 BFGS: 272 11:56:26 -146.622625 0.059687 BFGS: 273 11:56:26 -146.622136 0.044413 BFGS: 274 11:56:26 -146.622502 0.028132 BFGS: 275 11:56:26 -146.622292 0.087061 BFGS: 276 11:56:26 -146.622627 0.059712 BFGS: 277 11:56:26 -146.622114 0.044987 BFGS: 278 11:56:26 -146.622497 0.028484 BFGS: 279 11:56:26 -146.622280 0.087956 BFGS: 280 11:56:26 -146.622628 0.059737 BFGS: 281 11:56:27 -146.622093 0.045554 BFGS: 282 11:56:27 -146.622493 0.028826 BFGS: 283 11:56:27 -146.622267 0.088837 BFGS: 284 11:56:27 -146.622629 0.059763 BFGS: 285 11:56:27 -146.622072 0.046099 BFGS: 286 11:56:27 -146.622489 0.029159 BFGS: 287 11:56:27 -146.622254 0.089694 BFGS: 288 11:56:27 -146.622630 0.059789 BFGS: 289 11:56:27 -146.622050 0.046612 BFGS: 290 11:56:27 -146.622485 0.029486 BFGS: 291 11:56:27 -146.622242 0.090542 BFGS: 292 11:56:27 -146.622631 0.059815 BFGS: 293 11:56:27 -146.622029 0.047106 BFGS: 294 11:56:27 -146.622480 0.029805 BFGS: 295 11:56:27 -146.622229 0.091371 BFGS: 296 11:56:27 -146.622633 0.059841 BFGS: 297 11:56:27 -146.622008 0.047577 BFGS: 298 11:56:27 -146.622476 0.030115 BFGS: 299 11:56:27 -146.622217 0.092191 BFGS: 300 11:56:27 -146.622634 0.059867 BFGS: 301 11:56:27 -146.621987 0.048022 BFGS: 302 11:56:27 -146.622472 0.030417 BFGS: 303 11:56:27 -146.622205 0.092979 BFGS: 304 11:56:27 -146.622635 0.059894 BFGS: 305 11:56:27 -146.621966 0.048456 BFGS: 306 11:56:27 -146.622468 0.030713 BFGS: 307 11:56:27 -146.622193 0.093753 BFGS: 308 11:56:27 -146.622636 0.059920 BFGS: 309 11:56:27 -146.621945 0.048869 BFGS: 310 11:56:27 -146.622464 0.030998 BFGS: 311 11:56:27 -146.622181 0.094509 BFGS: 312 11:56:27 -146.622637 0.059947 BFGS: 313 11:56:27 -146.621949 0.048598 BFGS: 314 11:56:28 -146.622464 0.030945 BFGS: 315 11:56:28 -146.622169 0.094998 BFGS: 316 11:56:28 -146.622637 0.060021 BFGS: 317 11:56:28 -146.621958 0.048163 BFGS: 318 11:56:28 -146.622465 0.030789 BFGS: 319 11:56:28 -146.622158 0.095407 BFGS: 320 11:56:28 -146.622636 0.060114 BFGS: 321 11:56:28 -146.621967 0.047692 BFGS: 322 11:56:28 -146.622467 0.030607 BFGS: 323 11:56:28 -146.622156 0.095104 BFGS: 324 11:56:28 -146.622637 0.060157 BFGS: 325 11:56:28 -146.621974 0.047361 BFGS: 326 11:56:28 -146.622467 0.030488 BFGS: 327 11:56:28 -146.622161 0.094383 BFGS: 328 11:56:28 -146.622639 0.060149 BFGS: 329 11:56:28 -146.621979 0.047161 BFGS: 330 11:56:28 -146.622467 0.030434 BFGS: 331 11:56:28 -146.622167 0.093642 BFGS: 332 11:56:28 -146.622641 0.060122 BFGS: 333 11:56:28 -146.621982 0.046989 BFGS: 334 11:56:28 -146.622467 0.030404 BFGS: 335 11:56:28 -146.622174 0.092929 BFGS: 336 11:56:28 -146.622644 0.060087 BFGS: 337 11:56:28 -146.621985 0.046836 BFGS: 338 11:56:28 -146.622467 0.030385 BFGS: 339 11:56:28 -146.622180 0.092250 BFGS: 340 11:56:28 -146.622646 0.060050 BFGS: 341 11:56:28 -146.621988 0.046690 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BFGS: 642 11:56:48 -146.622771 0.060504 BFGS: 643 11:56:48 -146.622048 0.047264 BFGS: 644 11:56:48 -146.622563 0.031629 BFGS: 645 11:56:49 -146.622225 0.079746 BFGS: 646 11:56:49 -146.622821 0.017630 BFGS: 647 11:56:49 -146.622666 0.063470 BFGS: 648 11:56:49 -146.622777 0.060441 BFGS: 649 11:56:49 -146.622038 0.047737 BFGS: 650 11:56:49 -146.622562 0.031894 BFGS: 651 11:56:49 -146.622221 0.079797 BFGS: 652 11:56:49 -146.622825 0.017742 BFGS: 653 11:56:49 -146.622671 0.063434 BFGS: 654 11:56:49 -146.622784 0.060373 BFGS: 655 11:56:49 -146.622028 0.048226 BFGS: 656 11:56:50 -146.622562 0.032173 BFGS: 657 11:56:50 -146.622217 0.079876 BFGS: 658 11:56:50 -146.622828 0.017853 BFGS: 659 11:56:50 -146.622676 0.063395 BFGS: 660 11:56:50 -146.622790 0.060301 BFGS: 661 11:56:50 -146.622017 0.048735 BFGS: 662 11:56:50 -146.622562 0.032459 BFGS: 663 11:56:50 -146.622213 0.079961 BFGS: 664 11:56:50 -146.622831 0.017965 BFGS: 665 11:56:50 -146.622681 0.063355 BFGS: 666 11:56:50 -146.622797 0.060229 BFGS: 667 11:56:51 -146.622006 0.049264 BFGS: 668 11:56:51 -146.622561 0.032748 BFGS: 669 11:56:51 -146.622209 0.080052 BFGS: 670 11:56:51 -146.622834 0.018075 BFGS: 671 11:56:51 -146.622686 0.063317 BFGS: 672 11:56:51 -146.622804 0.060156 BFGS: 673 11:56:51 -146.621993 0.049808 BFGS: 674 11:56:51 -146.622561 0.033043 BFGS: 675 11:56:51 -146.622204 0.080164 BFGS: 676 11:56:51 -146.622838 0.018210 BFGS: 677 11:56:52 -146.622691 0.063279 BFGS: 678 11:56:52 -146.622810 0.060084 BFGS: 679 11:56:52 -146.621981 0.050373 BFGS: 680 11:56:52 -146.622560 0.033341 BFGS: 681 11:56:52 -146.622199 0.080284 BFGS: 682 11:56:52 -146.622841 0.018348 BFGS: 683 11:56:52 -146.622696 0.063243 BFGS: 684 11:56:52 -146.622817 0.060012 BFGS: 685 11:56:52 -146.621967 0.050955 BFGS: 686 11:56:52 -146.622560 0.033644 BFGS: 687 11:56:52 -146.622194 0.080427 BFGS: 688 11:56:52 -146.622845 0.018480 BFGS: 689 11:56:53 -146.622701 0.063210 BFGS: 690 11:56:53 -146.622825 0.059940 BFGS: 691 11:56:53 -146.621953 0.051555 BFGS: 692 11:56:53 -146.622559 0.033953 BFGS: 693 11:56:53 -146.622188 0.080586 BFGS: 694 11:56:53 -146.622848 0.018614 BFGS: 695 11:56:53 -146.622707 0.063178 BFGS: 696 11:56:53 -146.622832 0.059870 BFGS: 697 11:56:53 -146.621938 0.052174 BFGS: 698 11:56:53 -146.622558 0.034266 BFGS: 699 11:56:53 -146.622181 0.080758 BFGS: 700 11:56:54 -146.622852 0.018744 BFGS: 701 11:56:54 -146.622712 0.063148 BFGS: 702 11:56:54 -146.622839 0.059800 BFGS: 703 11:56:54 -146.621923 0.052816 BFGS: 704 11:56:54 -146.622558 0.034582 BFGS: 705 11:56:54 -146.622174 0.080951 BFGS: 706 11:56:54 -146.622856 0.018873 BFGS: 707 11:56:54 -146.622717 0.063122 BFGS: 708 11:56:54 -146.622847 0.059732 BFGS: 709 11:56:54 -146.621906 0.053478 BFGS: 710 11:56:54 -146.622557 0.034902 BFGS: 711 11:56:55 -146.622166 0.081160 BFGS: 712 11:56:55 -146.622860 0.018998 BFGS: 713 11:56:55 -146.622723 0.063097 BFGS: 714 11:56:55 -146.622854 0.059665 BFGS: 715 11:56:55 -146.621889 0.054163 BFGS: 716 11:56:55 -146.622556 0.035227 BFGS: 717 11:56:55 -146.622158 0.081392 BFGS: 718 11:56:55 -146.622864 0.019121 BFGS: 719 11:56:55 -146.622728 0.063076 BFGS: 720 11:56:56 -146.622862 0.059600 BFGS: 721 11:56:56 -146.621870 0.054870 BFGS: 722 11:56:56 -146.622555 0.035558 BFGS: 723 11:56:56 -146.622149 0.081647 BFGS: 724 11:56:56 -146.622868 0.019242 BFGS: 725 11:56:56 -146.622733 0.063059 BFGS: 726 11:56:56 -146.622869 0.059536 BFGS: 727 11:56:56 -146.621851 0.055602 BFGS: 728 11:56:56 -146.622555 0.035892 BFGS: 729 11:56:56 -146.622139 0.081921 BFGS: 730 11:56:56 -146.622873 0.019358 BFGS: 731 11:56:57 -146.622739 0.063044 BFGS: 732 11:56:57 -146.622877 0.059475 BFGS: 733 11:56:57 -146.621831 0.056361 BFGS: 734 11:56:57 -146.622554 0.036230 BFGS: 735 11:56:57 -146.622128 0.082221 BFGS: 736 11:56:57 -146.622877 0.019472 BFGS: 737 11:56:57 -146.622744 0.063033 BFGS: 738 11:56:57 -146.622885 0.059416 BFGS: 739 11:56:57 -146.621809 0.057144 BFGS: 740 11:56:57 -146.622553 0.036574 BFGS: 741 11:56:57 -146.622116 0.082545 BFGS: 742 11:56:57 -146.622882 0.019582 BFGS: 743 11:56:57 -146.622749 0.063027 BFGS: 744 11:56:57 -146.622892 0.059359 BFGS: 745 11:56:57 -146.621787 0.057959 BFGS: 746 11:56:57 -146.622552 0.036923 BFGS: 747 11:56:57 -146.622103 0.082897 BFGS: 748 11:56:57 -146.622887 0.019688 BFGS: 749 11:56:57 -146.622754 0.063025 BFGS: 750 11:56:57 -146.622900 0.059305 BFGS: 751 11:56:58 -146.621763 0.058801 BFGS: 752 11:56:58 -146.622551 0.037275 BFGS: 753 11:56:58 -146.622089 0.083280 BFGS: 754 11:56:58 -146.622892 0.019788 BFGS: 755 11:56:58 -146.622759 0.063028 BFGS: 756 11:56:58 -146.622908 0.059254 BFGS: 757 11:56:58 -146.621737 0.059677 BFGS: 758 11:56:58 -146.622550 0.037633 BFGS: 759 11:56:58 -146.622074 0.083684 BFGS: 760 11:56:58 -146.622897 0.019887 BFGS: 761 11:56:58 -146.622764 0.063035 BFGS: 762 11:56:58 -146.622916 0.059206 BFGS: 763 11:56:58 -146.621711 0.060586 BFGS: 764 11:56:58 -146.622549 0.037993 BFGS: 765 11:56:58 -146.622057 0.084115 BFGS: 766 11:56:58 -146.622903 0.019980 BFGS: 767 11:56:58 -146.622769 0.063048 BFGS: 768 11:56:58 -146.622923 0.059161 BFGS: 769 11:56:58 -146.621682 0.061527 BFGS: 770 11:56:58 -146.622548 0.038362 BFGS: 771 11:56:58 -146.622040 0.084587 BFGS: 772 11:56:58 -146.622908 0.020064 BFGS: 773 11:56:58 -146.622774 0.063066 BFGS: 774 11:56:58 -146.622931 0.059119 BFGS: 775 11:56:58 -146.621652 0.062504 BFGS: 776 11:56:58 -146.622547 0.038735 BFGS: 777 11:56:58 -146.622020 0.085099 BFGS: 778 11:56:58 -146.622914 0.020147 BFGS: 779 11:56:59 -146.622778 0.063089 BFGS: 780 11:56:59 -146.622939 0.059082 BFGS: 781 11:56:59 -146.621620 0.063520 BFGS: 782 11:56:59 -146.622545 0.039112 BFGS: 783 11:56:59 -146.622028 0.084799 BFGS: 784 11:56:59 -146.622917 0.020394 BFGS: 785 11:56:59 -146.622791 0.062934 BFGS: 786 11:56:59 -146.622952 0.058908 BFGS: 787 11:56:59 -146.621576 0.064788 BFGS: 788 11:56:59 -146.622541 0.039642 BFGS: 789 11:56:59 -146.622038 0.084516 BFGS: 790 11:56:59 -146.622920 0.020710 BFGS: 791 11:56:59 -146.622804 0.062746 BFGS: 792 11:56:59 -146.622962 0.017586 BFGS: 793 11:56:59 -146.622921 0.059900 BFGS: 794 11:56:59 -146.622954 0.059082 BFGS: 795 11:56:59 -146.621158 0.075400 BFGS: 796 11:56:59 -146.622486 0.043095 BFGS: 797 11:56:59 -146.622085 0.082891 BFGS: 798 11:56:59 -146.622900 0.022790 BFGS: 799 11:56:59 -146.622865 0.061489 BFGS: 800 11:56:59 -146.622946 0.019541 BFGS: 801 11:56:59 -146.622972 0.017804 BFGS: 802 11:56:59 -146.622139 0.079021 BFGS: 803 11:56:59 -146.622787 0.063453 BFGS: 804 11:56:59 -146.621938 0.056004 BFGS: 805 11:56:59 -146.622681 0.034310 BFGS: 806 11:56:59 -146.622041 0.084564 BFGS: 807 11:56:59 -146.622978 0.018343 BFGS: 808 11:56:59 -146.622782 0.063724 BFGS: 809 11:56:59 -146.622935 0.060038 BFGS: 810 11:56:59 -146.621732 0.061547 BFGS: 811 11:56:59 -146.622608 0.037775 BFGS: 812 11:57:00 -146.622055 0.083858 BFGS: 813 11:57:00 -146.622963 0.019980 BFGS: 814 11:57:00 -146.622820 0.063033 BFGS: 815 11:57:00 -146.622981 0.059097 BFGS: 816 11:57:00 -146.621635 0.064240 BFGS: 817 11:57:00 -146.622585 0.039280 BFGS: 818 11:57:00 -146.622070 0.084075 BFGS: 819 11:57:00 -146.622962 0.020775 BFGS: 820 11:57:00 -146.622843 0.062677 BFGS: 821 11:57:00 -146.623005 0.017499 BFGS: 822 11:57:00 -146.622961 0.059841 BFGS: 823 11:57:01 -146.622994 0.059041 BFGS: 824 11:57:01 -146.620903 0.079994 BFGS: 825 11:57:01 -146.622411 0.048463 BFGS: 826 11:57:01 -146.621482 0.098356 BFGS: 827 11:57:01 -146.622972 0.020713 BFGS: 828 11:57:01 -146.622805 0.063570 BFGS: 829 11:57:01 -146.623019 0.017644 BFGS: 830 11:57:01 -146.622968 0.059982 BFGS: 831 11:57:01 -146.623009 0.059004 BFGS: 832 11:57:01 -146.620731 0.088925 BFGS: 833 11:57:01 -146.622397 0.048644 BFGS: 834 11:57:02 -146.621021 0.101531 BFGS: 835 11:57:02 -146.622995 0.020510 BFGS: 836 11:57:02 -146.622789 0.064197 BFGS: 837 11:57:02 -146.623034 0.058710 BFGS: 838 11:57:02 -146.620788 0.087540 BFGS: 839 11:57:02 -146.622407 0.048207 BFGS: 840 11:57:02 -146.621028 0.099167 BFGS: 841 11:57:02 -146.623006 0.020931 BFGS: 842 11:57:02 -146.622809 0.064009 BFGS: 843 11:57:03 -146.623048 0.017758 BFGS: 844 11:57:03 -146.622998 0.059875 BFGS: 845 11:57:03 -146.623041 0.058889 BFGS: 846 11:57:03 -146.620841 0.090136 BFGS: 847 11:57:03 -146.622422 0.048579 BFGS: 848 11:57:03 -146.621099 0.094809 BFGS: 849 11:57:03 -146.623003 0.023041 BFGS: 850 11:57:03 -146.622896 0.062419 BFGS: 851 11:57:03 -146.623045 0.019899 BFGS: 852 11:57:03 -146.623071 0.018084 BFGS: 853 11:57:03 -146.622285 0.074849 BFGS: 854 11:57:04 -146.622915 0.062384 BFGS: 855 11:57:04 -146.620853 0.081474 BFGS: 856 11:57:04 -146.622521 0.045552 BFGS: 857 11:57:04 -146.621323 0.096835 BFGS: 858 11:57:04 -146.623067 0.020189 BFGS: 859 11:57:04 -146.622845 0.064247 BFGS: 860 11:57:04 -146.623076 0.059083 BFGS: 861 11:57:04 -146.620844 0.085235 BFGS: 862 11:57:04 -146.622487 0.046534 BFGS: 863 11:57:04 -146.621229 0.095984 BFGS: 864 11:57:04 -146.623081 0.020595 BFGS: 865 11:57:05 -146.622870 0.064086 BFGS: 866 11:57:05 -146.623110 0.058729 BFGS: 867 11:57:05 -146.620898 0.085456 BFGS: 868 11:57:05 -146.622501 0.046619 BFGS: 869 11:57:05 -146.621207 0.094579 BFGS: 870 11:57:05 -146.623099 0.020918 BFGS: 871 11:57:05 -146.622898 0.063877 BFGS: 872 11:57:05 -146.623140 0.058485 BFGS: 873 11:57:05 -146.620940 0.085925 BFGS: 874 11:57:05 -146.622518 0.047052 BFGS: 875 11:57:05 -146.621205 0.094453 BFGS: 876 11:57:05 -146.623117 0.021218 BFGS: 877 11:57:05 -146.622928 0.063609 BFGS: 878 11:57:05 -146.623163 0.018058 BFGS: 879 11:57:05 -146.623118 0.059529 BFGS: 880 11:57:06 -146.623161 0.058597 BFGS: 881 11:57:06 -146.621073 0.085082 BFGS: 882 11:57:06 -146.622543 0.050391 BFGS: 883 11:57:06 -146.621236 0.093963 BFGS: 884 11:57:06 -146.623114 0.025158 BFGS: 885 11:57:06 -146.623096 0.060589 BFGS: 886 11:57:06 -146.623160 0.021964 BFGS: 887 11:57:06 -146.623187 0.020323 BFGS: 888 11:57:06 -146.622351 0.077318 BFGS: 889 11:57:06 -146.623078 0.061833 BFGS: 890 11:57:06 -146.621829 0.066427 BFGS: 891 11:57:06 -146.622861 0.037766 BFGS: 892 11:57:06 -146.622359 0.082167 BFGS: 893 11:57:07 -146.623216 0.021207 BFGS: 894 11:57:07 -146.623137 0.061313 BFGS: 895 11:57:07 -146.623267 0.018800 BFGS: 896 11:57:07 -146.623264 0.058620 BFGS: 897 11:57:07 -146.623295 0.018083 BFGS: 898 11:57:07 -146.623322 0.018111 BFGS: 899 11:57:07 -146.623427 0.064694 BFGS: 900 11:57:07 -146.623499 0.035114 BFGS: 901 11:57:07 -146.623529 0.039853 BFGS: 902 11:57:07 -146.623530 0.067682 BFGS: 903 11:57:07 -146.623529 0.041683 BFGS: 904 11:57:07 -146.623536 0.024457 BFGS: 905 11:57:07 -146.623540 0.060705 BFGS: 906 11:57:07 -146.623542 0.017573 BFGS: 907 11:57:07 -146.623543 0.018137 BFGS: 908 11:57:08 -146.623542 0.056806 BFGS: 909 11:57:08 -146.623543 0.024023 BFGS: 910 11:57:08 -146.623544 0.022423 BFGS: 911 11:57:08 -146.623545 0.057399 BFGS: 912 11:57:08 -146.623545 0.018157 BFGS: 913 11:57:08 -146.623545 0.019443 BFGS: 914 11:57:08 -146.623545 0.020501 BFGS: 915 11:57:08 -146.623545 0.057533 BFGS: 916 11:57:08 -146.623546 0.057705 BFGS: 917 11:57:08 -146.623546 0.017485 BFGS: 918 11:57:08 -146.623546 0.017743 BFGS: 919 11:57:08 -146.623546 0.018725 BFGS: 920 11:57:08 -146.623546 0.019064 BFGS: 921 11:57:09 -146.623546 0.057615 BFGS: 922 11:57:09 -146.623547 0.057865 BFGS: 923 11:57:09 -146.623546 0.017216 BFGS: 924 11:57:09 -146.623547 0.017569 BFGS: 925 11:57:09 -146.623546 0.057833 BFGS: 926 11:57:09 -146.623547 0.017623 BFGS: 927 11:57:09 -146.623547 0.017553 BFGS: 928 11:57:09 -146.623546 0.058058 BFGS: 929 11:57:09 -146.623547 0.058177 BFGS: 930 11:57:09 -146.623544 0.017414 BFGS: 931 11:57:09 -146.623547 0.017551 BFGS: 932 11:57:09 -146.623546 0.058096 BFGS: 933 11:57:09 -146.623547 0.017576 BFGS: 934 11:57:09 -146.623547 0.017542 BFGS: 935 11:57:10 -146.623545 0.058115 BFGS: 936 11:57:10 -146.623547 0.058226 BFGS: 937 11:57:10 -146.623542 0.017409 BFGS: 938 11:57:10 -146.623546 0.017556 BFGS: 939 11:57:10 -146.623545 0.058098 BFGS: 940 11:57:10 -146.623547 0.017615 BFGS: 941 11:57:10 -146.623547 0.017620 BFGS: 942 11:57:10 -146.623545 0.058084 BFGS: 943 11:57:10 -146.623547 0.017577 BFGS: 944 11:57:10 -146.623547 0.058199 BFGS: 945 11:57:10 -146.623547 0.017559 BFGS: 946 11:57:10 -146.623548 0.017539 BFGS: 947 11:57:10 -146.623529 0.058170 BFGS: 948 11:57:10 -146.623545 0.058216 BFGS: 949 11:57:10 -146.623473 0.018865 BFGS: 950 11:57:11 -146.623526 0.018204 BFGS: 951 11:57:11 -146.623522 0.058131 BFGS: 952 11:57:11 -146.623540 0.018044 BFGS: 953 11:57:11 -146.623545 0.017958 BFGS: 954 11:57:11 -146.623519 0.058068 BFGS: 955 11:57:11 -146.623547 0.017814 BFGS: 956 11:57:11 -146.623545 0.058117 BFGS: 957 11:57:11 -146.623547 0.017744 BFGS: 958 11:57:11 -146.623548 0.017596 BFGS: 959 11:57:11 -146.623483 0.058981 BFGS: 960 11:57:11 -146.623535 0.058330 BFGS: 961 11:57:11 -146.622925 0.042273 BFGS: 962 11:57:11 -146.623375 0.025062 BFGS: 963 11:57:11 -146.623335 0.060850 BFGS: 964 11:57:12 -146.623491 0.021156 BFGS: 965 11:57:12 -146.623528 0.019362 BFGS: 966 11:57:12 -146.623316 0.060946 BFGS: 967 11:57:12 -146.623547 0.018034 BFGS: 968 11:57:12 -146.623512 0.058487 BFGS: 969 11:57:12 -146.623543 0.058068 BFGS: 970 11:57:12 -146.622723 0.042196 BFGS: 971 11:57:12 -146.623322 0.027587 BFGS: 972 11:57:12 -146.623287 0.061473 BFGS: 973 11:57:12 -146.623472 0.022437 BFGS: 974 11:57:12 -146.623520 0.020087 BFGS: 975 11:57:12 -146.623262 0.061656 BFGS: 976 11:57:12 -146.623543 0.018729 BFGS: 977 11:57:12 -146.623511 0.058399 BFGS: 978 11:57:12 -146.623546 0.018313 BFGS: 979 11:57:13 -146.623542 0.057979 BFGS: 980 11:57:13 -146.623547 0.018082 BFGS: 981 11:57:13 -146.623547 0.057941 BFGS: 982 11:57:13 -146.623547 0.017808 BFGS: 983 11:57:13 -146.623548 0.017714 BFGS: 984 11:57:13 -146.623547 0.058262 BFGS: 985 11:57:13 -146.623548 0.017418 BFGS: 986 11:57:13 -146.623548 0.058241 BFGS: 987 11:57:13 -146.623548 0.017402 BFGS: 988 11:57:13 -146.623548 0.017368 BFGS: 989 11:57:13 -146.623546 0.058425 BFGS: 990 11:57:13 -146.623547 0.058272 BFGS: 991 11:57:13 -146.623540 0.021500 BFGS: 992 11:57:13 -146.623545 0.018929 BFGS: 993 11:57:13 -146.623546 0.058632 BFGS: 994 11:57:14 -146.623546 0.017873 BFGS: 995 11:57:14 -146.623547 0.017689 BFGS: 996 11:57:14 -146.623545 0.058664 BFGS: 997 11:57:14 -146.623548 0.017514 BFGS: 998 11:57:14 -146.623548 0.058338 BFGS: 999 11:57:14 -146.623548 0.017485 BFGS: 1000 11:57:14 -146.623548 0.017451 BFGS: 1001 11:57:14 -146.623535 0.058354 BFGS: 1002 11:57:14 -146.623545 0.058309 BFGS: 1003 11:57:14 -146.623481 0.029351 BFGS: 1004 11:57:14 -146.623527 0.020516 BFGS: 1005 11:57:14 -146.623530 0.058259 BFGS: 1006 11:57:14 -146.623540 0.018307 BFGS: 1007 11:57:14 -146.623544 0.018106 BFGS: 1008 11:57:15 -146.623523 0.058458 BFGS: 1009 11:57:15 -146.623547 0.017862 BFGS: 1010 11:57:15 -146.623547 0.058206 BFGS: 1011 11:57:15 -146.623547 0.017790 BFGS: 1012 11:57:15 -146.623547 0.017728 BFGS: 1013 11:57:15 -146.623434 0.065302 BFGS: 1014 11:57:15 -146.623528 0.058870 BFGS: 1015 11:57:15 -146.623289 0.044691 BFGS: 1016 11:57:15 -146.623451 0.036315 BFGS: 1017 11:57:15 -146.623395 0.076582 BFGS: 1018 11:57:15 -146.623512 0.023347 BFGS: 1019 11:57:15 -146.623535 0.018804 BFGS: 1020 11:57:15 -146.623347 0.072789 BFGS: 1021 11:57:15 -146.623542 0.058811 BFGS: 1022 11:57:16 -146.623226 0.046080 BFGS: 1023 11:57:16 -146.623419 0.036555 BFGS: 1024 11:57:16 -146.623341 0.079653 BFGS: 1025 11:57:16 -146.623499 0.023591 BFGS: 1026 11:57:16 -146.623530 0.019069 BFGS: 1027 11:57:16 -146.623288 0.074830 BFGS: 1028 11:57:16 -146.623544 0.058898 BFGS: 1029 11:57:16 -146.623163 0.046222 BFGS: 1030 11:57:16 -146.623391 0.036577 BFGS: 1031 11:57:16 -146.623281 0.080571 BFGS: 1032 11:57:16 -146.623489 0.023729 BFGS: 1033 11:57:16 -146.623527 0.019191 BFGS: 1034 11:57:16 -146.623229 0.075803 BFGS: 1035 11:57:16 -146.623539 0.059045 BFGS: 1036 11:57:16 -146.623091 0.046883 BFGS: 1037 11:57:17 -146.623362 0.036986 BFGS: 1038 11:57:17 -146.623219 0.080949 BFGS: 1039 11:57:17 -146.623481 0.023910 BFGS: 1040 11:57:17 -146.623526 0.019249 BFGS: 1041 11:57:17 -146.623169 0.076420 BFGS: 1042 11:57:17 -146.623531 0.059408 BFGS: 1043 11:57:17 -146.623003 0.049227 BFGS: 1044 11:57:17 -146.623332 0.037755 BFGS: 1045 11:57:17 -146.623156 0.081259 BFGS: 1046 11:57:17 -146.623473 0.024140 BFGS: 1047 11:57:17 -146.623525 0.019268 BFGS: 1048 11:57:17 -146.623111 0.076841 BFGS: 1049 11:57:17 -146.623522 0.059722 BFGS: 1050 11:57:17 -146.622892 0.052392 BFGS: 1051 11:57:18 -146.623298 0.038831 BFGS: 1052 11:57:18 -146.623095 0.081550 BFGS: 1053 11:57:18 -146.623464 0.024437 BFGS: 1054 11:57:18 -146.623525 0.019281 BFGS: 1055 11:57:18 -146.623056 0.077084 BFGS: 1056 11:57:18 -146.623512 0.059963 BFGS: 1057 11:57:18 -146.622750 0.056363 BFGS: 1058 11:57:18 -146.623259 0.040163 BFGS: 1059 11:57:18 -146.623038 0.081747 BFGS: 1060 11:57:18 -146.623454 0.024813 BFGS: 1061 11:57:18 -146.623524 0.019320 BFGS: 1062 11:57:18 -146.623007 0.077131 BFGS: 1063 11:57:18 -146.623504 0.060114 BFGS: 1064 11:57:18 -146.622564 0.061199 BFGS: 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0.092770 BFGS: 1114 11:57:22 -146.622953 0.047883 BFGS: 1115 11:57:22 -146.622805 0.078301 BFGS: 1116 11:57:22 -146.623388 0.027975 BFGS: 1117 11:57:22 -146.623515 0.020115 BFGS: 1118 11:57:22 -146.622810 0.073915 BFGS: 1119 11:57:22 -146.623479 0.060042 BFGS: 1120 11:57:22 -146.620871 0.093227 BFGS: 1121 11:57:22 -146.622949 0.047449 BFGS: 1122 11:57:22 -146.622796 0.077567 BFGS: 1123 11:57:23 -146.623388 0.027962 BFGS: 1124 11:57:23 -146.623515 0.020074 BFGS: 1125 11:57:23 -146.622803 0.073421 BFGS: 1126 11:57:23 -146.623476 0.060071 BFGS: 1127 11:57:23 -146.620857 0.089890 BFGS: 1128 11:57:23 -146.622871 0.051929 BFGS: 1129 11:57:23 -146.622378 0.094066 BFGS: 1130 11:57:23 -146.623410 0.026881 BFGS: 1131 11:57:23 -146.623543 0.017809 BFGS: 1132 11:57:23 -146.622816 0.072230 BFGS: 1133 11:57:23 -146.623426 0.061056 BFGS: 1134 11:57:23 -146.620869 0.089890 BFGS: 1135 11:57:23 -146.622889 0.049627 BFGS: 1136 11:57:23 -146.621893 0.098778 BFGS: 1137 11:57:24 -146.623449 0.024321 BFGS: 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-146.623430 0.025716 BFGS: 9850 12:04:02 -146.623504 0.059239 BFGS: 9851 12:04:02 -146.623475 0.023060 BFGS: 9852 12:04:03 -146.623502 0.021294 BFGS: 9853 12:04:03 -146.622785 0.071908 BFGS: 9854 12:04:03 -146.623493 0.059392 BFGS: 9855 12:04:03 -146.620960 0.084517 BFGS: 9856 12:04:03 -146.622881 0.048010 BFGS: 9857 12:04:03 -146.622177 0.081734 BFGS: 9858 12:04:03 -146.623430 0.025717 BFGS: 9859 12:04:03 -146.623504 0.059238 BFGS: 9860 12:04:03 -146.623475 0.023060 BFGS: 9861 12:04:03 -146.623502 0.021294 BFGS: 9862 12:04:03 -146.622785 0.071907 BFGS: 9863 12:04:03 -146.623493 0.059392 BFGS: 9864 12:04:03 -146.620960 0.084527 BFGS: 9865 12:04:03 -146.622881 0.048012 BFGS: 9866 12:04:03 -146.622177 0.081739 BFGS: 9867 12:04:03 -146.623430 0.025717 BFGS: 9868 12:04:03 -146.623504 0.059239 BFGS: 9869 12:04:03 -146.623475 0.023060 BFGS: 9870 12:04:03 -146.623502 0.021294 BFGS: 9871 12:04:03 -146.622785 0.071906 BFGS: 9872 12:04:03 -146.623493 0.059392 BFGS: 9873 12:04:03 -146.620960 0.084532 BFGS: 9874 12:04:04 -146.622881 0.048011 BFGS: 9875 12:04:04 -146.622177 0.081736 BFGS: 9876 12:04:04 -146.623430 0.025717 BFGS: 9877 12:04:04 -146.623504 0.059238 BFGS: 9878 12:04:04 -146.623475 0.023060 BFGS: 9879 12:04:04 -146.623502 0.021294 BFGS: 9880 12:04:04 -146.622785 0.071906 BFGS: 9881 12:04:04 -146.623493 0.059392 BFGS: 9882 12:04:04 -146.620960 0.084523 BFGS: 9883 12:04:04 -146.622881 0.048011 BFGS: 9884 12:04:04 -146.622177 0.081736 BFGS: 9885 12:04:04 -146.623430 0.025717 BFGS: 9886 12:04:04 -146.623504 0.059238 BFGS: 9887 12:04:04 -146.623475 0.023061 BFGS: 9888 12:04:04 -146.623502 0.021294 BFGS: 9889 12:04:04 -146.622785 0.071908 BFGS: 9890 12:04:04 -146.623493 0.059392 BFGS: 9891 12:04:04 -146.620960 0.084529 BFGS: 9892 12:04:04 -146.622881 0.048010 BFGS: 9893 12:04:04 -146.622177 0.081735 BFGS: 9894 12:04:04 -146.623430 0.025717 BFGS: 9895 12:04:04 -146.623504 0.059238 BFGS: 9896 12:04:04 -146.623475 0.023060 BFGS: 9897 12:04:04 -146.623502 0.021294 BFGS: 9898 12:04:05 -146.622785 0.071907 BFGS: 9899 12:04:05 -146.623493 0.059392 BFGS: 9900 12:04:05 -146.620960 0.084523 BFGS: 9901 12:04:05 -146.622881 0.048011 BFGS: 9902 12:04:05 -146.622177 0.081737 BFGS: 9903 12:04:05 -146.623430 0.025717 BFGS: 9904 12:04:05 -146.623504 0.059239 BFGS: 9905 12:04:05 -146.623475 0.023060 BFGS: 9906 12:04:05 -146.623502 0.021294 BFGS: 9907 12:04:05 -146.622785 0.071907 BFGS: 9908 12:04:05 -146.623493 0.059392 BFGS: 9909 12:04:05 -146.620960 0.084521 BFGS: 9910 12:04:05 -146.622881 0.048010 BFGS: 9911 12:04:05 -146.622177 0.081735 BFGS: 9912 12:04:05 -146.623430 0.025717 BFGS: 9913 12:04:05 -146.623504 0.059238 BFGS: 9914 12:04:05 -146.623475 0.023060 BFGS: 9915 12:04:05 -146.623502 0.021294 BFGS: 9916 12:04:05 -146.622785 0.071907 BFGS: 9917 12:04:05 -146.623493 0.059392 BFGS: 9918 12:04:06 -146.620960 0.084523 BFGS: 9919 12:04:06 -146.622881 0.048011 BFGS: 9920 12:04:06 -146.622177 0.081736 BFGS: 9921 12:04:06 -146.623430 0.025717 BFGS: 9922 12:04:06 -146.623504 0.059238 BFGS: 9923 12:04:06 -146.623475 0.023060 BFGS: 9924 12:04:06 -146.623502 0.021294 BFGS: 9925 12:04:06 -146.622785 0.071908 BFGS: 9926 12:04:06 -146.623493 0.059392 BFGS: 9927 12:04:06 -146.620960 0.084524 BFGS: 9928 12:04:06 -146.622881 0.048011 BFGS: 9929 12:04:06 -146.622177 0.081736 BFGS: 9930 12:04:06 -146.623430 0.025717 BFGS: 9931 12:04:06 -146.623504 0.059238 BFGS: 9932 12:04:06 -146.623475 0.023060 BFGS: 9933 12:04:06 -146.623502 0.021294 BFGS: 9934 12:04:06 -146.622785 0.071907 BFGS: 9935 12:04:06 -146.623493 0.059392 BFGS: 9936 12:04:06 -146.620960 0.084523 BFGS: 9937 12:04:06 -146.622881 0.048011 BFGS: 9938 12:04:06 -146.622177 0.081736 BFGS: 9939 12:04:06 -146.623430 0.025717 BFGS: 9940 12:04:06 -146.623504 0.059238 BFGS: 9941 12:04:07 -146.623475 0.023060 BFGS: 9942 12:04:07 -146.623502 0.021294 BFGS: 9943 12:04:07 -146.622785 0.071906 BFGS: 9944 12:04:07 -146.623493 0.059392 BFGS: 9945 12:04:07 -146.620960 0.084531 BFGS: 9946 12:04:07 -146.622881 0.048010 BFGS: 9947 12:04:07 -146.622177 0.081735 BFGS: 9948 12:04:07 -146.623430 0.025717 BFGS: 9949 12:04:07 -146.623504 0.059238 BFGS: 9950 12:04:07 -146.623475 0.023060 BFGS: 9951 12:04:07 -146.623502 0.021294 BFGS: 9952 12:04:07 -146.622785 0.071909 BFGS: 9953 12:04:07 -146.623493 0.059392 BFGS: 9954 12:04:07 -146.620960 0.084517 BFGS: 9955 12:04:07 -146.622881 0.048009 BFGS: 9956 12:04:07 -146.622177 0.081732 BFGS: 9957 12:04:07 -146.623430 0.025718 BFGS: 9958 12:04:07 -146.623504 0.059238 BFGS: 9959 12:04:07 -146.623475 0.023060 BFGS: 9960 12:04:07 -146.623502 0.021294 BFGS: 9961 12:04:07 -146.622785 0.071907 BFGS: 9962 12:04:07 -146.623493 0.059392 BFGS: 9963 12:04:07 -146.620960 0.084534 BFGS: 9964 12:04:08 -146.622881 0.048010 BFGS: 9965 12:04:08 -146.622177 0.081736 BFGS: 9966 12:04:08 -146.623430 0.025717 BFGS: 9967 12:04:08 -146.623504 0.059238 BFGS: 9968 12:04:08 -146.623475 0.023060 BFGS: 9969 12:04:08 -146.623502 0.021294 BFGS: 9970 12:04:08 -146.622785 0.071908 BFGS: 9971 12:04:08 -146.623493 0.059392 BFGS: 9972 12:04:08 -146.620960 0.084523 BFGS: 9973 12:04:08 -146.622881 0.048011 BFGS: 9974 12:04:08 -146.622177 0.081734 BFGS: 9975 12:04:08 -146.623430 0.025717 BFGS: 9976 12:04:08 -146.623504 0.059238 BFGS: 9977 12:04:08 -146.623475 0.023060 BFGS: 9978 12:04:08 -146.623502 0.021294 BFGS: 9979 12:04:08 -146.622785 0.071908 BFGS: 9980 12:04:08 -146.623493 0.059392 BFGS: 9981 12:04:08 -146.620960 0.084526 BFGS: 9982 12:04:08 -146.622881 0.048011 BFGS: 9983 12:04:09 -146.622177 0.081736 BFGS: 9984 12:04:09 -146.623430 0.025717 BFGS: 9985 12:04:09 -146.623504 0.059238 BFGS: 9986 12:04:09 -146.623475 0.023060 BFGS: 9987 12:04:09 -146.623502 0.021294 BFGS: 9988 12:04:09 -146.622785 0.071907 BFGS: 9989 12:04:09 -146.623493 0.059392 BFGS: 9990 12:04:09 -146.620960 0.084522 BFGS: 9991 12:04:09 -146.622881 0.048010 BFGS: 9992 12:04:09 -146.622177 0.081733 BFGS: 9993 12:04:09 -146.623430 0.025717 BFGS: 9994 12:04:09 -146.623504 0.059238 BFGS: 9995 12:04:09 -146.623475 0.023060 BFGS: 9996 12:04:09 -146.623502 0.021294 BFGS: 9997 12:04:09 -146.622785 0.071908 BFGS: 9998 12:04:09 -146.623493 0.059392 BFGS: 9999 12:04:09 -146.620960 0.084531 BFGS: 10000 12:04:09 -146.622881 0.048012 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.047050910181341346 eV/Angstrom Maximum stress component: 0.0004250158649400154 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.15475937 0.08136169 0.03065293] [0.84524063 0.91863831 0.96934707] [0.16775647 0.58900273 0.03803474] [0.83224353 0.41099727 0.96196526] [0.53517752 0.80047234 0.11875136] [0.46482248 0.19952766 0.88124864] [0.54767078 0.30939757 0.12499661] [0.45232922 0.69060243 0.87500339] [0.85035244 0.50312264 0.20200114] [0.14964756 0.49687736 0.79799886] [0.91988755 0.99004487 0.19792368] [0.08011245 0.00995513 0.80207632] [0.2581291 0.65879627 0.26993508] [0.7418709 0.34120373 0.73006492] [0.85987212 0.20092746 0.09026024] [0.14012788 0.79907254 0.90973976] [0.34145281 0.28496205 0.01515557] [0.65854719 0.71503795 0.98484443] [0.54069981 0.60881695 0.2239906 ] [0.45930019 0.39118305 0.7760094 ] [0.04393076 0.70062333 0.18456654] [0.95606924 0.29937667 0.81543346]] cellpar = Cell([[6.346363080966267, -0.1530961666057, -0.3139743181915866], [1.217228357993794, 5.617218489500221, -0.4933269734540447], [0.717279547771016, -0.9164462101349963, 11.921954208180047]]) forces = [[ 4.46858440e-03 3.56657949e-03 -1.13040062e-03] [-4.46858440e-03 -3.56657949e-03 1.13040062e-03] [ 4.70509102e-02 -1.54831468e-02 8.80095137e-03] [-4.70509102e-02 1.54831468e-02 -8.80095137e-03] [ 4.18452045e-03 -2.87048927e-03 -1.15126796e-02] [-4.18452045e-03 2.87048927e-03 1.15126796e-02] [-2.92217204e-03 8.69625342e-05 -2.67562894e-03] [ 2.92217204e-03 -8.69625342e-05 2.67562894e-03] [-4.98340183e-05 1.18003709e-04 -1.33643954e-04] [ 4.98340183e-05 -1.18003709e-04 1.33643954e-04] [ 3.28835360e-05 -1.12884705e-04 -6.12003156e-06] [-3.28835360e-05 1.12884705e-04 6.12003156e-06] [-6.80079765e-06 -2.44753893e-05 3.91204741e-05] [ 6.80079765e-06 2.44753893e-05 -3.91204741e-05] [-1.81387177e-03 1.25332180e-03 -3.96780733e-03] [ 1.81387177e-03 -1.25332180e-03 3.96780733e-03] [ 4.58131945e-02 -1.06728038e-02 -1.67550176e-03] [-4.58131945e-02 1.06728038e-02 1.67550176e-03] [-7.91080585e-04 -4.83605433e-04 -5.19585217e-03] [ 7.91080585e-04 4.83605433e-04 5.19585217e-03] [ 6.84634682e-04 -1.31692587e-03 -2.89084479e-03] [-6.84634682e-04 1.31692587e-03 2.89084479e-03]] stress = [-4.25015865e-04 1.62669393e-04 1.98459720e-04 4.62752400e-05 -1.33156758e-04 1.75770651e-04] energy per atom = -6.596533564536031 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.94997253 0.19815161 0.56879168] [0.89619478 0.46534917 0.86019948] [0.83079275 0.9768874 0.98037997] [0.77475087 0.16669653 0.29754475] [0.67117184 0.64362474 0.40501917] [0.61248645 0.90875919 0.74678679] [0.53040287 0.39825146 0.83870165] [0.90142785 0.81126449 0.74393886] [0.89679803 0.81582709 0.24517026] [0.63330372 0.26807225 0.58977133] [0.62609605 0.29322193 0.08090183]] spacegroup = 2 cell = [[6.9613, 0, 0], [1.3649360771925, 5.4604909811462, 0], [3.1328643405651, 1.6288726314455, 6.1571665410433]] ========================================= Step Time Energy fmax BFGS: 0 12:04:11 -140.862096 5.719589 BFGS: 1 12:04:11 -141.579368 5.355982 BFGS: 2 12:04:11 -142.427575 4.877442 BFGS: 3 12:04:11 -143.063274 5.017434 BFGS: 4 12:04:11 -143.630150 4.535374 BFGS: 5 12:04:12 -144.074703 3.769211 BFGS: 6 12:04:12 -144.715260 3.364654 BFGS: 7 12:04:12 -145.057502 3.060861 BFGS: 8 12:04:13 -145.321800 1.171614 BFGS: 9 12:04:13 -145.605467 1.312357 BFGS: 10 12:04:13 -145.836364 2.064472 BFGS: 11 12:04:14 -146.057415 2.084012 BFGS: 12 12:04:14 -146.269305 2.062392 BFGS: 13 12:04:14 -146.448777 1.604166 BFGS: 14 12:04:15 -146.627029 1.260072 BFGS: 15 12:04:15 -146.798513 1.134232 BFGS: 16 12:04:16 -146.961302 1.002815 BFGS: 17 12:04:16 -147.120034 0.966285 BFGS: 18 12:04:16 -147.271854 1.038181 BFGS: 19 12:04:17 -147.416422 1.402428 BFGS: 20 12:04:17 -147.557859 1.089620 BFGS: 21 12:04:17 -147.672357 1.436135 BFGS: 22 12:04:18 -147.802181 1.073909 BFGS: 23 12:04:18 -147.912832 0.860306 BFGS: 24 12:04:18 -147.990670 0.769236 BFGS: 25 12:04:18 -148.062872 0.686052 BFGS: 26 12:04:18 -148.130495 0.641202 BFGS: 27 12:04:18 -148.190342 0.688417 BFGS: 28 12:04:18 -148.245123 0.649089 BFGS: 29 12:04:19 -148.296746 0.563101 BFGS: 30 12:04:19 -148.344694 0.526774 BFGS: 31 12:04:19 -148.390748 0.560945 BFGS: 32 12:04:19 -148.431773 0.533155 BFGS: 33 12:04:19 -148.468351 0.429782 BFGS: 34 12:04:19 -148.506433 0.301498 BFGS: 35 12:04:19 -148.540213 0.373415 BFGS: 36 12:04:19 -148.571308 0.552523 BFGS: 37 12:04:19 -148.598640 0.451955 BFGS: 38 12:04:19 -148.626515 0.285292 BFGS: 39 12:04:20 -148.635697 0.162455 BFGS: 40 12:04:20 -148.644463 0.225938 BFGS: 41 12:04:20 -148.652472 0.238437 BFGS: 42 12:04:20 -148.658357 0.209257 BFGS: 43 12:04:20 -148.662620 0.126767 BFGS: 44 12:04:20 -148.667024 0.115220 BFGS: 45 12:04:20 -148.669960 0.147247 BFGS: 46 12:04:20 -148.674307 0.169594 BFGS: 47 12:04:20 -148.678015 0.144564 BFGS: 48 12:04:20 -148.682299 0.131435 BFGS: 49 12:04:21 -148.686081 0.136295 BFGS: 50 12:04:21 -148.689021 0.165667 BFGS: 51 12:04:21 -148.691911 0.139717 BFGS: 52 12:04:21 -148.693643 0.083930 BFGS: 53 12:04:21 -148.694789 0.121780 BFGS: 54 12:04:21 -148.695978 0.145224 BFGS: 55 12:04:21 -148.699098 0.259017 BFGS: 56 12:04:22 -148.704298 0.532797 BFGS: 57 12:04:22 -148.706861 0.359102 BFGS: 58 12:04:22 -148.710781 0.272430 BFGS: 59 12:04:22 -148.715620 0.276348 BFGS: 60 12:04:22 -148.723386 0.305369 BFGS: 61 12:04:22 -148.731887 0.257798 BFGS: 62 12:04:22 -148.738002 0.145296 BFGS: 63 12:04:22 -148.742027 0.178933 BFGS: 64 12:04:23 -148.745941 0.168936 BFGS: 65 12:04:23 -148.749966 0.113089 BFGS: 66 12:04:23 -148.752392 0.134345 BFGS: 67 12:04:23 -148.754722 0.122771 BFGS: 68 12:04:23 -148.756330 0.083753 BFGS: 69 12:04:23 -148.757260 0.096110 BFGS: 70 12:04:23 -148.757381 0.086629 BFGS: 71 12:04:23 -148.757157 0.071928 BFGS: 72 12:04:23 -148.758231 0.040770 BFGS: 73 12:04:24 -148.758296 0.047578 BFGS: 74 12:04:24 -148.758735 0.050595 BFGS: 75 12:04:24 -148.759059 0.058690 BFGS: 76 12:04:24 -148.759393 0.047144 BFGS: 77 12:04:24 -148.759644 0.053820 BFGS: 78 12:04:24 -148.759828 0.039090 BFGS: 79 12:04:24 -148.759969 0.040195 BFGS: 80 12:04:24 -148.759919 0.031628 BFGS: 81 12:04:24 -148.759478 0.033641 BFGS: 82 12:04:25 -148.760863 0.022918 BFGS: 83 12:04:25 -148.759597 0.020918 BFGS: 84 12:04:25 -148.760158 0.019172 BFGS: 85 12:04:25 -148.760196 0.022277 BFGS: 86 12:04:25 -148.760410 0.018472 BFGS: 87 12:04:25 -148.760256 0.014396 BFGS: 88 12:04:25 -148.760281 0.010224 BFGS: 89 12:04:26 -148.761262 0.020174 BFGS: 90 12:04:26 -148.760336 0.025359 BFGS: 91 12:04:26 -148.760353 0.013571 BFGS: 92 12:04:26 -148.760591 0.021745 BFGS: 93 12:04:26 -148.760609 0.019287 BFGS: 94 12:04:26 -148.760574 0.024498 BFGS: 95 12:04:26 -148.760590 0.019821 BFGS: 96 12:04:26 -148.760687 0.025648 BFGS: 97 12:04:26 -148.761166 0.012395 BFGS: 98 12:04:26 -148.761179 0.009462 BFGS: 99 12:04:26 -148.761197 0.011140 BFGS: 100 12:04:26 -148.761204 0.010907 BFGS: 101 12:04:26 -148.759902 0.025938 BFGS: 102 12:04:27 -148.760644 0.020514 BFGS: 103 12:04:27 -148.760661 0.017421 BFGS: 104 12:04:27 -148.761399 0.020732 BFGS: 105 12:04:27 -148.761211 0.009729 BFGS: 106 12:04:27 -148.760672 0.014247 BFGS: 107 12:04:27 -148.760676 0.012182 BFGS: 108 12:04:27 -148.761400 0.025578 BFGS: 109 12:04:27 -148.761200 0.073826 BFGS: 110 12:04:27 -148.733815 0.616541 BFGS: 111 12:04:27 -148.760663 0.022618 BFGS: 112 12:04:27 -148.761411 0.025291 BFGS: 113 12:04:27 -148.760688 0.012578 BFGS: 114 12:04:27 -148.760693 0.010656 BFGS: 115 12:04:27 -148.761400 0.073991 BFGS: 116 12:04:27 -148.761416 0.021816 BFGS: 117 12:04:27 -148.760681 0.017086 BFGS: 118 12:04:27 -148.760694 0.011946 BFGS: 119 12:04:27 -148.761406 0.027692 BFGS: 120 12:04:27 -148.761230 0.013296 BFGS: 121 12:04:27 -148.760695 0.012907 BFGS: 122 12:04:27 -148.761233 0.010916 BFGS: 123 12:04:28 -148.760700 0.011040 BFGS: 124 12:04:28 -148.760702 0.010916 BFGS: 125 12:04:28 -148.761238 0.011319 BFGS: 126 12:04:28 -148.761239 0.010835 BFGS: 127 12:04:28 -148.760704 0.012577 BFGS: 128 12:04:28 -148.760707 0.011824 BFGS: 129 12:04:28 -148.761238 0.011378 BFGS: 130 12:04:28 -148.761239 0.010138 BFGS: 131 12:04:28 -148.760701 0.014846 BFGS: 132 12:04:28 -148.760706 0.013040 BFGS: 133 12:04:28 -148.761425 0.019632 BFGS: 134 12:04:28 -148.761239 0.009360 BFGS: 135 12:04:28 -148.760705 0.014151 BFGS: 136 12:04:28 -148.761240 0.008068 BFGS: 137 12:04:28 -148.760707 0.013554 BFGS: 138 12:04:29 -148.760708 0.013839 BFGS: 139 12:04:29 -148.761242 0.006080 BFGS: 140 12:04:29 -148.761243 0.006448 BFGS: 141 12:04:29 -148.761244 0.006626 BFGS: 142 12:04:29 -148.760711 0.014640 BFGS: 143 12:04:29 -148.761244 0.006296 BFGS: 144 12:04:30 -148.760712 0.015002 BFGS: 145 12:04:30 -148.761245 0.005590 BFGS: 146 12:04:30 -148.761245 0.005709 BFGS: 147 12:04:30 -148.760712 0.015200 BFGS: 148 12:04:30 -148.761245 0.005787 BFGS: 149 12:04:30 -148.760712 0.015269 BFGS: 150 12:04:30 -148.761246 0.005788 BFGS: 151 12:04:31 -148.761246 0.005824 BFGS: 152 12:04:31 -148.761246 0.005895 BFGS: 153 12:04:31 -148.761246 0.005976 BFGS: 154 12:04:31 -148.761246 0.005978 BFGS: 155 12:04:31 -148.760713 0.015124 BFGS: 156 12:04:31 -148.760712 0.015166 BFGS: 157 12:04:31 -148.761245 0.005794 BFGS: 158 12:04:31 -148.761245 0.005817 BFGS: 159 12:04:31 -148.760712 0.015169 BFGS: 160 12:04:32 -148.761245 0.005880 BFGS: 161 12:04:32 -148.761245 0.005883 BFGS: 162 12:04:32 -148.760712 0.015165 BFGS: 163 12:04:32 -148.761245 0.005880 BFGS: 164 12:04:32 -148.761245 0.005878 BFGS: 165 12:04:32 -148.760712 0.015191 BFGS: 166 12:04:32 -148.760712 0.015182 BFGS: 167 12:04:32 -148.761246 0.005888 BFGS: 168 12:04:32 -148.761245 0.005878 BFGS: 169 12:04:32 -148.760712 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9779 12:13:12 -148.760600 0.032137 BFGS: 9780 12:13:12 -148.760709 0.017819 BFGS: 9781 12:13:12 -148.761417 0.024671 BFGS: 9782 12:13:12 -148.761435 0.016707 BFGS: 9783 12:13:12 -148.760600 0.032136 BFGS: 9784 12:13:12 -148.760709 0.017819 BFGS: 9785 12:13:12 -148.761417 0.024671 BFGS: 9786 12:13:13 -148.761435 0.016707 BFGS: 9787 12:13:13 -148.760600 0.032137 BFGS: 9788 12:13:13 -148.760709 0.017819 BFGS: 9789 12:13:13 -148.761417 0.024671 BFGS: 9790 12:13:13 -148.761435 0.016707 BFGS: 9791 12:13:13 -148.760600 0.032137 BFGS: 9792 12:13:13 -148.760709 0.017819 BFGS: 9793 12:13:13 -148.761417 0.024671 BFGS: 9794 12:13:13 -148.761435 0.016707 BFGS: 9795 12:13:13 -148.760600 0.032137 BFGS: 9796 12:13:13 -148.760709 0.017819 BFGS: 9797 12:13:13 -148.761417 0.024672 BFGS: 9798 12:13:13 -148.761435 0.016707 BFGS: 9799 12:13:13 -148.760600 0.032137 BFGS: 9800 12:13:13 -148.760709 0.017819 BFGS: 9801 12:13:13 -148.761417 0.024672 BFGS: 9802 12:13:13 -148.761435 0.016707 BFGS: 9803 12:13:13 -148.760600 0.032137 BFGS: 9804 12:13:13 -148.760709 0.017819 BFGS: 9805 12:13:13 -148.761417 0.024671 BFGS: 9806 12:13:13 -148.761435 0.016707 BFGS: 9807 12:13:13 -148.760600 0.032137 BFGS: 9808 12:13:14 -148.760709 0.017819 BFGS: 9809 12:13:14 -148.761417 0.024671 BFGS: 9810 12:13:14 -148.761435 0.016707 BFGS: 9811 12:13:14 -148.760600 0.032137 BFGS: 9812 12:13:14 -148.760709 0.017819 BFGS: 9813 12:13:14 -148.761417 0.024671 BFGS: 9814 12:13:14 -148.761435 0.016707 BFGS: 9815 12:13:14 -148.760600 0.032136 BFGS: 9816 12:13:14 -148.760709 0.017819 BFGS: 9817 12:13:14 -148.761417 0.024671 BFGS: 9818 12:13:14 -148.761435 0.016707 BFGS: 9819 12:13:14 -148.760600 0.032136 BFGS: 9820 12:13:14 -148.760709 0.017819 BFGS: 9821 12:13:14 -148.761417 0.024672 BFGS: 9822 12:13:14 -148.761435 0.016707 BFGS: 9823 12:13:14 -148.760600 0.032137 BFGS: 9824 12:13:14 -148.760709 0.017819 BFGS: 9825 12:13:14 -148.761417 0.024671 BFGS: 9826 12:13:14 -148.761435 0.016707 BFGS: 9827 12:13:14 -148.760600 0.032137 BFGS: 9828 12:13:14 -148.760709 0.017819 BFGS: 9829 12:13:15 -148.761417 0.024671 BFGS: 9830 12:13:15 -148.761435 0.016707 BFGS: 9831 12:13:15 -148.760600 0.032137 BFGS: 9832 12:13:15 -148.760709 0.017819 BFGS: 9833 12:13:15 -148.761417 0.024671 BFGS: 9834 12:13:15 -148.761435 0.016707 BFGS: 9835 12:13:15 -148.760600 0.032137 BFGS: 9836 12:13:15 -148.760709 0.017819 BFGS: 9837 12:13:15 -148.761417 0.024671 BFGS: 9838 12:13:15 -148.761435 0.016707 BFGS: 9839 12:13:15 -148.760600 0.032137 BFGS: 9840 12:13:15 -148.760709 0.017819 BFGS: 9841 12:13:15 -148.761417 0.024671 BFGS: 9842 12:13:15 -148.761435 0.016707 BFGS: 9843 12:13:15 -148.760600 0.032137 BFGS: 9844 12:13:15 -148.760709 0.017819 BFGS: 9845 12:13:15 -148.761417 0.024671 BFGS: 9846 12:13:15 -148.761435 0.016707 BFGS: 9847 12:13:15 -148.760600 0.032137 BFGS: 9848 12:13:15 -148.760709 0.017819 BFGS: 9849 12:13:15 -148.761417 0.024671 BFGS: 9850 12:13:16 -148.761435 0.016707 BFGS: 9851 12:13:16 -148.760600 0.032138 BFGS: 9852 12:13:16 -148.760709 0.017819 BFGS: 9853 12:13:16 -148.761417 0.024671 BFGS: 9854 12:13:16 -148.761435 0.016707 BFGS: 9855 12:13:16 -148.760600 0.032137 BFGS: 9856 12:13:16 -148.760709 0.017819 BFGS: 9857 12:13:16 -148.761417 0.024671 BFGS: 9858 12:13:16 -148.761434 0.016707 BFGS: 9859 12:13:16 -148.760600 0.032135 BFGS: 9860 12:13:16 -148.760709 0.017818 BFGS: 9861 12:13:16 -148.761417 0.024672 BFGS: 9862 12:13:16 -148.761435 0.016707 BFGS: 9863 12:13:16 -148.760600 0.032137 BFGS: 9864 12:13:16 -148.760709 0.017819 BFGS: 9865 12:13:16 -148.761417 0.024671 BFGS: 9866 12:13:16 -148.761434 0.016707 BFGS: 9867 12:13:16 -148.760600 0.032136 BFGS: 9868 12:13:16 -148.760709 0.017819 BFGS: 9869 12:13:16 -148.761417 0.024672 BFGS: 9870 12:13:16 -148.761435 0.016707 BFGS: 9871 12:13:16 -148.760600 0.032137 BFGS: 9872 12:13:17 -148.760709 0.017818 BFGS: 9873 12:13:17 -148.761417 0.024671 BFGS: 9874 12:13:17 -148.761435 0.016707 BFGS: 9875 12:13:17 -148.760600 0.032137 BFGS: 9876 12:13:17 -148.760709 0.017819 BFGS: 9877 12:13:17 -148.761417 0.024671 BFGS: 9878 12:13:17 -148.761435 0.016707 BFGS: 9879 12:13:17 -148.760600 0.032136 BFGS: 9880 12:13:17 -148.760709 0.017819 BFGS: 9881 12:13:17 -148.761417 0.024672 BFGS: 9882 12:13:17 -148.761435 0.016707 BFGS: 9883 12:13:17 -148.760600 0.032137 BFGS: 9884 12:13:17 -148.760709 0.017818 BFGS: 9885 12:13:17 -148.761417 0.024671 BFGS: 9886 12:13:17 -148.761435 0.016707 BFGS: 9887 12:13:17 -148.760600 0.032138 BFGS: 9888 12:13:17 -148.760709 0.017819 BFGS: 9889 12:13:17 -148.761417 0.024671 BFGS: 9890 12:13:17 -148.761435 0.016707 BFGS: 9891 12:13:17 -148.760600 0.032138 BFGS: 9892 12:13:17 -148.760709 0.017819 BFGS: 9893 12:13:18 -148.761417 0.024671 BFGS: 9894 12:13:18 -148.761435 0.016707 BFGS: 9895 12:13:18 -148.760600 0.032136 BFGS: 9896 12:13:18 -148.760709 0.017819 BFGS: 9897 12:13:18 -148.761417 0.024672 BFGS: 9898 12:13:18 -148.761434 0.016707 BFGS: 9899 12:13:18 -148.760600 0.032136 BFGS: 9900 12:13:18 -148.760709 0.017818 BFGS: 9901 12:13:18 -148.761417 0.024671 BFGS: 9902 12:13:18 -148.761435 0.016707 BFGS: 9903 12:13:18 -148.760600 0.032137 BFGS: 9904 12:13:18 -148.760709 0.017819 BFGS: 9905 12:13:18 -148.761417 0.024671 BFGS: 9906 12:13:18 -148.761435 0.016707 BFGS: 9907 12:13:18 -148.760600 0.032136 BFGS: 9908 12:13:18 -148.760709 0.017818 BFGS: 9909 12:13:18 -148.761417 0.024671 BFGS: 9910 12:13:18 -148.761435 0.016707 BFGS: 9911 12:13:18 -148.760600 0.032137 BFGS: 9912 12:13:18 -148.760709 0.017819 BFGS: 9913 12:13:18 -148.761417 0.024671 BFGS: 9914 12:13:18 -148.761435 0.016707 BFGS: 9915 12:13:19 -148.760600 0.032137 BFGS: 9916 12:13:19 -148.760709 0.017819 BFGS: 9917 12:13:19 -148.761417 0.024671 BFGS: 9918 12:13:19 -148.761435 0.016707 BFGS: 9919 12:13:19 -148.760600 0.032137 BFGS: 9920 12:13:19 -148.760709 0.017819 BFGS: 9921 12:13:19 -148.761417 0.024671 BFGS: 9922 12:13:19 -148.761435 0.016707 BFGS: 9923 12:13:19 -148.760600 0.032137 BFGS: 9924 12:13:19 -148.760709 0.017819 BFGS: 9925 12:13:19 -148.761417 0.024671 BFGS: 9926 12:13:19 -148.761435 0.016707 BFGS: 9927 12:13:19 -148.760600 0.032137 BFGS: 9928 12:13:19 -148.760709 0.017819 BFGS: 9929 12:13:19 -148.761417 0.024671 BFGS: 9930 12:13:19 -148.761435 0.016707 BFGS: 9931 12:13:19 -148.760600 0.032137 BFGS: 9932 12:13:19 -148.760709 0.017819 BFGS: 9933 12:13:19 -148.761417 0.024671 BFGS: 9934 12:13:19 -148.761435 0.016707 BFGS: 9935 12:13:20 -148.760600 0.032136 BFGS: 9936 12:13:20 -148.760709 0.017818 BFGS: 9937 12:13:20 -148.761417 0.024672 BFGS: 9938 12:13:20 -148.761435 0.016707 BFGS: 9939 12:13:20 -148.760600 0.032137 BFGS: 9940 12:13:20 -148.760709 0.017819 BFGS: 9941 12:13:20 -148.761417 0.024670 BFGS: 9942 12:13:20 -148.761435 0.016707 BFGS: 9943 12:13:20 -148.760600 0.032138 BFGS: 9944 12:13:20 -148.760709 0.017819 BFGS: 9945 12:13:20 -148.761417 0.024671 BFGS: 9946 12:13:20 -148.761435 0.016707 BFGS: 9947 12:13:20 -148.760600 0.032137 BFGS: 9948 12:13:20 -148.760709 0.017819 BFGS: 9949 12:13:20 -148.761417 0.024671 BFGS: 9950 12:13:20 -148.761435 0.016707 BFGS: 9951 12:13:20 -148.760600 0.032136 BFGS: 9952 12:13:20 -148.760709 0.017818 BFGS: 9953 12:13:20 -148.761417 0.024672 BFGS: 9954 12:13:20 -148.761435 0.016707 BFGS: 9955 12:13:20 -148.760600 0.032136 BFGS: 9956 12:13:20 -148.760709 0.017818 BFGS: 9957 12:13:21 -148.761417 0.024671 BFGS: 9958 12:13:21 -148.761435 0.016707 BFGS: 9959 12:13:21 -148.760600 0.032138 BFGS: 9960 12:13:21 -148.760709 0.017819 BFGS: 9961 12:13:21 -148.761417 0.024671 BFGS: 9962 12:13:21 -148.761435 0.016707 BFGS: 9963 12:13:21 -148.760600 0.032137 BFGS: 9964 12:13:21 -148.760709 0.017819 BFGS: 9965 12:13:21 -148.761417 0.024672 BFGS: 9966 12:13:21 -148.761434 0.016707 BFGS: 9967 12:13:21 -148.760600 0.032136 BFGS: 9968 12:13:21 -148.760709 0.017818 BFGS: 9969 12:13:21 -148.761417 0.024672 BFGS: 9970 12:13:21 -148.761435 0.016707 BFGS: 9971 12:13:21 -148.760600 0.032137 BFGS: 9972 12:13:21 -148.760709 0.017819 BFGS: 9973 12:13:21 -148.761417 0.024671 BFGS: 9974 12:13:21 -148.761435 0.016707 BFGS: 9975 12:13:21 -148.760600 0.032137 BFGS: 9976 12:13:21 -148.760709 0.017818 BFGS: 9977 12:13:21 -148.761417 0.024671 BFGS: 9978 12:13:22 -148.761435 0.016707 BFGS: 9979 12:13:22 -148.760600 0.032137 BFGS: 9980 12:13:22 -148.760709 0.017819 BFGS: 9981 12:13:22 -148.761417 0.024671 BFGS: 9982 12:13:22 -148.761435 0.016707 BFGS: 9983 12:13:22 -148.760600 0.032137 BFGS: 9984 12:13:22 -148.760709 0.017819 BFGS: 9985 12:13:22 -148.761417 0.024671 BFGS: 9986 12:13:22 -148.761435 0.016707 BFGS: 9987 12:13:22 -148.760600 0.032137 BFGS: 9988 12:13:22 -148.760709 0.017819 BFGS: 9989 12:13:22 -148.761417 0.024671 BFGS: 9990 12:13:22 -148.761435 0.016707 BFGS: 9991 12:13:22 -148.760600 0.032136 BFGS: 9992 12:13:22 -148.760709 0.017818 BFGS: 9993 12:13:22 -148.761417 0.024672 BFGS: 9994 12:13:22 -148.761435 0.016707 BFGS: 9995 12:13:22 -148.760600 0.032137 BFGS: 9996 12:13:22 -148.760709 0.017819 BFGS: 9997 12:13:22 -148.761417 0.024671 BFGS: 9998 12:13:22 -148.761435 0.016707 BFGS: 9999 12:13:23 -148.760600 0.032137 BFGS: 10000 12:13:23 -148.760709 0.017819 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.014387809393246631 eV/Angstrom Maximum stress component: 0.00012349902768258195 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.96755178 0.23519657 0.49059483] [0.03244822 0.76480343 0.50940517] [0.88493638 0.41133358 0.88609233] [0.11506362 0.58866642 0.11390767] [0.83367654 0.92540981 0.0382382 ] [0.16632346 0.07459019 0.9617618 ] [0.71978809 0.10732017 0.34593025] [0.28021191 0.89267983 0.65406975] [0.64138566 0.59991987 0.45244515] [0.35861434 0.40008013 0.54755485] [0.60902431 0.92879413 0.78463493] [0.39097569 0.07120587 0.21536507] [0.53412841 0.39960036 0.85920622] [0.46587159 0.60039964 0.14079378] [0.86639874 0.75602401 0.81880691] [0.13360126 0.24397599 0.18119309] [0.87394064 0.76702705 0.32397552] [0.12605936 0.23297295 0.67602448] [0.64855258 0.26605053 0.59801066] [0.35144742 0.73394947 0.40198934] [0.63306608 0.2454748 0.09604337] [0.36693392 0.7545252 0.90395663]] cellpar = Cell([[6.799734837505204, 0.049734746181756585, -0.2009722028150472], [1.373788321364797, 5.491580680758043, -0.387831800158931], [2.892504228406583, 1.2564662863572884, 5.964408901489313]]) forces = [[-9.20774886e-06 -1.08489468e-05 -1.79414728e-05] [ 9.20774886e-06 1.08489468e-05 1.79414728e-05] [-1.12058269e-07 1.86020134e-07 -8.01061842e-08] [ 1.12058269e-07 -1.86020134e-07 8.01061842e-08] [-3.12017352e-06 1.46017869e-05 -7.69935707e-06] [ 3.12017352e-06 -1.46017869e-05 7.69935707e-06] [ 2.79513319e-05 -2.22490925e-05 -1.05847046e-05] [-2.79513319e-05 2.22490925e-05 1.05847046e-05] [ 1.43878094e-02 7.75592387e-03 -5.80957550e-03] [-1.43878094e-02 -7.75592387e-03 5.80957550e-03] [ 2.04361925e-06 -1.40561310e-06 7.02151103e-07] [-2.04361925e-06 1.40561310e-06 -7.02151103e-07] [-3.94238562e-05 -2.16922938e-05 8.77109212e-06] [ 3.94238562e-05 2.16922938e-05 -8.77109212e-06] [ 3.57460638e-05 3.00096586e-05 -7.67140961e-06] [-3.57460638e-05 -3.00096586e-05 7.67140961e-06] [ 1.19619876e-04 -5.08061917e-05 1.52317699e-04] [-1.19619876e-04 5.08061917e-05 -1.52317699e-04] [-8.05910574e-05 1.02387496e-05 2.31387934e-05] [ 8.05910574e-05 -1.02387496e-05 -2.31387934e-05] [ 3.86030972e-06 -1.24456192e-05 -3.70030455e-06] [-3.86030972e-06 1.24456192e-05 3.70030455e-06]] stress = [-1.23499028e-04 -3.42301530e-05 -1.66018755e-05 2.34938603e-05 4.61549103e-05 -6.47698094e-05] energy per atom = -6.693707579246231 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1