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 17:53:22 -141.806731 4.051136 BFGS: 1 17:53:22 -142.722463 8.233194 BFGS: 2 17:53:22 -142.715116 6.991876 BFGS: 3 17:53:22 -142.224559 11.721528 BFGS: 4 17:53:23 -142.509879 8.597255 BFGS: 5 17:53:23 -143.417359 2.434191 BFGS: 6 17:53:23 -143.688748 7.863037 BFGS: 7 17:53:23 -143.540986 8.917549 BFGS: 8 17:53:23 -144.202017 9.082049 BFGS: 9 17:53:23 -144.010024 6.593461 BFGS: 10 17:53:23 -143.905048 3.791188 BFGS: 11 17:53:23 -144.468278 5.025276 BFGS: 12 17:53:23 -144.183461 7.619541 BFGS: 13 17:53:23 -144.797956 2.048500 BFGS: 14 17:53:23 -144.912034 2.570756 BFGS: 15 17:53:23 -145.009561 3.797813 BFGS: 16 17:53:23 -145.168023 3.441532 BFGS: 17 17:53:23 -145.303740 1.036172 BFGS: 18 17:53:23 -145.407767 0.896823 BFGS: 19 17:53:23 -145.496130 0.796176 BFGS: 20 17:53:23 -145.574518 0.695226 BFGS: 21 17:53:23 -145.641225 0.723840 BFGS: 22 17:53:23 -145.698440 0.741684 BFGS: 23 17:53:23 -145.751049 0.707213 BFGS: 24 17:53:23 -145.800363 0.753644 BFGS: 25 17:53:23 -145.848400 0.664606 BFGS: 26 17:53:23 -145.894411 0.737287 BFGS: 27 17:53:23 -145.945967 0.678113 BFGS: 28 17:53:23 -145.995570 1.370985 BFGS: 29 17:53:23 -146.056024 1.427598 BFGS: 30 17:53:23 -146.097967 1.969473 BFGS: 31 17:53:23 -146.148077 0.873346 BFGS: 32 17:53:23 -146.196858 1.084653 BFGS: 33 17:53:23 -146.244249 1.031230 BFGS: 34 17:53:23 -146.286289 0.713195 BFGS: 35 17:53:23 -146.326019 0.819114 BFGS: 36 17:53:24 -146.359874 0.489839 BFGS: 37 17:53:24 -146.390576 0.625470 BFGS: 38 17:53:24 -146.421032 0.508250 BFGS: 39 17:53:24 -146.448206 0.430069 BFGS: 40 17:53:24 -146.475134 0.437568 BFGS: 41 17:53:24 -146.495914 0.456796 BFGS: 42 17:53:24 -146.516447 0.576406 BFGS: 43 17:53:24 -146.530382 0.291825 BFGS: 44 17:53:24 -146.544370 0.684089 BFGS: 45 17:53:24 -146.553734 0.300720 BFGS: 46 17:53:24 -146.560199 0.294923 BFGS: 47 17:53:24 -146.568341 0.267576 BFGS: 48 17:53:24 -146.571850 0.122926 BFGS: 49 17:53:24 -146.574992 0.217253 BFGS: 50 17:53:25 -146.576814 0.158943 BFGS: 51 17:53:25 -146.578114 0.202040 BFGS: 52 17:53:25 -146.581378 0.406217 BFGS: 53 17:53:25 -146.582682 0.282674 BFGS: 54 17:53:25 -146.583835 0.079286 BFGS: 55 17:53:26 -146.584832 0.139177 BFGS: 56 17:53:26 -146.585648 0.129833 BFGS: 57 17:53:26 -146.586001 0.047936 BFGS: 58 17:53:26 -146.586355 0.085019 BFGS: 59 17:53:26 -146.586690 0.119139 BFGS: 60 17:53:26 -146.587047 0.075986 BFGS: 61 17:53:26 -146.587411 0.084879 BFGS: 62 17:53:26 -146.587688 0.093992 BFGS: 63 17:53:26 -146.588391 0.142375 BFGS: 64 17:53:26 -146.588560 0.095770 BFGS: 65 17:53:26 -146.588581 0.077560 BFGS: 66 17:53:27 -146.588786 0.146997 BFGS: 67 17:53:27 -146.588933 0.069901 BFGS: 68 17:53:27 -146.589073 0.022271 BFGS: 69 17:53:27 -146.589105 0.071882 BFGS: 70 17:53:28 -146.589299 0.067357 BFGS: 71 17:53:28 -146.589288 0.034836 BFGS: 72 17:53:28 -146.589429 0.032028 BFGS: 73 17:53:28 -146.589650 0.061620 BFGS: 74 17:53:29 -146.589710 0.021831 BFGS: 75 17:53:29 -146.589897 0.025269 BFGS: 76 17:53:29 -146.590181 0.037670 BFGS: 77 17:53:29 -146.590277 0.036295 BFGS: 78 17:53:29 -146.590490 0.060879 BFGS: 79 17:53:29 -146.590607 0.056835 BFGS: 80 17:53:29 -146.590687 0.050892 BFGS: 81 17:53:30 -146.590871 0.044957 BFGS: 82 17:53:30 -146.591116 0.049332 BFGS: 83 17:53:30 -146.591164 0.047711 BFGS: 84 17:53:30 -146.591313 0.050725 BFGS: 85 17:53:30 -146.591715 0.053756 BFGS: 86 17:53:30 -146.591892 0.054997 BFGS: 87 17:53:30 -146.592093 0.048579 BFGS: 88 17:53:30 -146.592441 0.056920 BFGS: 89 17:53:30 -146.592684 0.056008 BFGS: 90 17:53:30 -146.593205 0.057305 BFGS: 91 17:53:30 -146.593629 0.069938 BFGS: 92 17:53:30 -146.594057 0.054789 BFGS: 93 17:53:30 -146.594428 0.110890 BFGS: 94 17:53:31 -146.594911 0.100915 BFGS: 95 17:53:31 -146.595576 0.089732 BFGS: 96 17:53:31 -146.596474 0.078444 BFGS: 97 17:53:31 -146.597152 0.059483 BFGS: 98 17:53:31 -146.597714 0.061869 BFGS: 99 17:53:31 -146.598417 0.059285 BFGS: 100 17:53:31 -146.599206 0.081776 BFGS: 101 17:53:31 -146.599990 0.091296 BFGS: 102 17:53:31 -146.601041 0.090795 BFGS: 103 17:53:31 -146.602181 0.095210 BFGS: 104 17:53:31 -146.603018 0.074687 BFGS: 105 17:53:31 -146.604048 0.073638 BFGS: 106 17:53:31 -146.605006 0.144242 BFGS: 107 17:53:31 -146.606042 0.145629 BFGS: 108 17:53:31 -146.606649 0.251253 BFGS: 109 17:53:31 -146.607100 0.105218 BFGS: 110 17:53:31 -146.607389 0.058888 BFGS: 111 17:53:31 -146.607573 0.043636 BFGS: 112 17:53:31 -146.607771 0.037092 BFGS: 113 17:53:31 -146.607905 0.042641 BFGS: 114 17:53:31 -146.608070 0.064583 BFGS: 115 17:53:31 -146.608157 0.053194 BFGS: 116 17:53:31 -146.608247 0.033502 BFGS: 117 17:53:31 -146.608328 0.025422 BFGS: 118 17:53:31 -146.608457 0.032359 BFGS: 119 17:53:32 -146.604303 0.175730 BFGS: 120 17:53:32 -146.608678 0.075548 BFGS: 121 17:53:32 -146.608759 0.028422 BFGS: 122 17:53:32 -146.609001 0.031831 BFGS: 123 17:53:32 -146.609225 0.065367 BFGS: 124 17:53:32 -146.609348 0.063098 BFGS: 125 17:53:32 -146.609625 0.040428 BFGS: 126 17:53:32 -146.609850 0.038095 BFGS: 127 17:53:32 -146.610103 0.046146 BFGS: 128 17:53:32 -146.610333 0.054612 BFGS: 129 17:53:32 -146.610554 0.048032 BFGS: 130 17:53:32 -146.610751 0.037970 BFGS: 131 17:53:32 -146.610979 0.063965 BFGS: 132 17:53:32 -146.611305 0.107626 BFGS: 133 17:53:32 -146.611780 0.137054 BFGS: 134 17:53:32 -146.612330 0.115475 BFGS: 135 17:53:32 -146.612770 0.080634 BFGS: 136 17:53:32 -146.613261 0.084402 BFGS: 137 17:53:32 -146.613729 0.131475 BFGS: 138 17:53:32 -146.614455 0.217438 BFGS: 139 17:53:32 -146.615346 0.193982 BFGS: 140 17:53:32 -146.616044 0.206489 BFGS: 141 17:53:32 -146.616817 0.158520 BFGS: 142 17:53:32 -146.617537 0.141448 BFGS: 143 17:53:32 -146.618308 0.085037 BFGS: 144 17:53:32 -146.618964 0.080837 BFGS: 145 17:53:32 -146.619671 0.049489 BFGS: 146 17:53:32 -146.620143 0.044475 BFGS: 147 17:53:33 -146.620654 0.097857 BFGS: 148 17:53:33 -146.620917 0.045444 BFGS: 149 17:53:33 -146.621158 0.083402 BFGS: 150 17:53:33 -146.621435 0.069124 BFGS: 151 17:53:33 -146.621837 0.059355 BFGS: 152 17:53:33 -146.622050 0.059987 BFGS: 153 17:53:33 -146.622215 0.043733 BFGS: 154 17:53:33 -146.622297 0.100129 BFGS: 155 17:53:33 -146.622406 0.035052 BFGS: 156 17:53:33 -146.622488 0.062382 BFGS: 157 17:53:33 -146.622542 0.024076 BFGS: 158 17:53:33 -146.622567 0.027257 BFGS: 159 17:53:33 -146.622582 0.022530 BFGS: 160 17:53:33 -146.622590 0.020310 BFGS: 161 17:53:33 -146.622589 0.058032 BFGS: 162 17:53:33 -146.622595 0.057442 BFGS: 163 17:53:33 -146.622575 0.025232 BFGS: 164 17:53:33 -146.622588 0.021212 BFGS: 165 17:53:33 -146.622597 0.058307 BFGS: 166 17:53:33 -146.622593 0.018884 BFGS: 167 17:53:33 -146.622594 0.018691 BFGS: 168 17:53:33 -146.622586 0.058781 BFGS: 169 17:53:33 -146.622597 0.018389 BFGS: 170 17:53:33 -146.622598 0.018164 BFGS: 171 17:53:33 -146.622548 0.061011 BFGS: 172 17:53:34 -146.622590 0.058585 BFGS: 173 17:53:34 -146.622437 0.038532 BFGS: 174 17:53:34 -146.622552 0.024997 BFGS: 175 17:53:34 -146.622535 0.062920 BFGS: 176 17:53:34 -146.622585 0.019450 BFGS: 177 17:53:34 -146.622596 0.018390 BFGS: 178 17:53:34 -146.622507 0.063401 BFGS: 179 17:53:34 -146.622590 0.058829 BFGS: 180 17:53:34 -146.622323 0.044745 BFGS: 181 17:53:34 -146.622520 0.027518 BFGS: 182 17:53:34 -146.622493 0.065462 BFGS: 183 17:53:34 -146.622575 0.020124 BFGS: 184 17:53:34 -146.622594 0.018511 BFGS: 185 17:53:34 -146.622459 0.065465 BFGS: 186 17:53:34 -146.622588 0.059073 BFGS: 187 17:53:34 -146.622185 0.050419 BFGS: 188 17:53:34 -146.622484 0.029935 BFGS: 189 17:53:34 -146.622441 0.068023 BFGS: 190 17:53:34 -146.622565 0.020831 BFGS: 191 17:53:34 -146.622592 0.018614 BFGS: 192 17:53:34 -146.622404 0.067362 BFGS: 193 17:53:34 -146.622583 0.059336 BFGS: 194 17:53:34 -146.622029 0.055676 BFGS: 195 17:53:34 -146.622444 0.032194 BFGS: 196 17:53:34 -146.622382 0.070455 BFGS: 197 17:53:34 -146.622554 0.021513 BFGS: 198 17:53:34 -146.622591 0.018661 BFGS: 199 17:53:34 -146.622344 0.069097 BFGS: 200 17:53:34 -146.622575 0.059640 BFGS: 201 17:53:34 -146.621856 0.060572 BFGS: 202 17:53:34 -146.622402 0.034247 BFGS: 203 17:53:35 -146.622318 0.072704 BFGS: 204 17:53:35 -146.622544 0.022132 BFGS: 205 17:53:35 -146.622591 0.018633 BFGS: 206 17:53:35 -146.622279 0.070656 BFGS: 207 17:53:35 -146.622565 0.059988 BFGS: 208 17:53:35 -146.621673 0.065071 BFGS: 209 17:53:35 -146.622360 0.036058 BFGS: 210 17:53:35 -146.622251 0.074731 BFGS: 211 17:53:35 -146.622535 0.022664 BFGS: 212 17:53:35 -146.622591 0.018524 BFGS: 213 17:53:35 -146.622214 0.072016 BFGS: 214 17:53:35 -146.622551 0.060372 BFGS: 215 17:53:35 -146.621484 0.069140 BFGS: 216 17:53:35 -146.622319 0.037598 BFGS: 217 17:53:35 -146.622183 0.076486 BFGS: 218 17:53:35 -146.622528 0.023095 BFGS: 219 17:53:35 -146.622593 0.018341 BFGS: 220 17:53:35 -146.622149 0.073148 BFGS: 221 17:53:35 -146.622536 0.060779 BFGS: 222 17:53:36 -146.621296 0.072685 BFGS: 223 17:53:36 -146.622281 0.038864 BFGS: 224 17:53:36 -146.622116 0.077943 BFGS: 225 17:53:36 -146.622521 0.023425 BFGS: 226 17:53:36 -146.622597 0.018093 BFGS: 227 17:53:36 -146.622089 0.074036 BFGS: 228 17:53:36 -146.622520 0.061187 BFGS: 229 17:53:36 -146.621114 0.075645 BFGS: 230 17:53:36 -146.622246 0.039867 BFGS: 231 17:53:36 -146.622053 0.079103 BFGS: 232 17:53:36 -146.622517 0.023660 BFGS: 233 17:53:36 -146.622600 0.017789 BFGS: 234 17:53:36 -146.622035 0.074652 BFGS: 235 17:53:36 -146.622503 0.061576 BFGS: 236 17:53:36 -146.620942 0.077992 BFGS: 237 17:53:36 -146.622215 0.040635 BFGS: 238 17:53:36 -146.621995 0.079986 BFGS: 239 17:53:36 -146.622514 0.023813 BFGS: 240 17:53:36 -146.622605 0.017399 BFGS: 241 17:53:36 -146.621996 0.074858 BFGS: 242 17:53:36 -146.622488 0.061904 BFGS: 243 17:53:36 -146.620786 0.079766 BFGS: 244 17:53:36 -146.622187 0.041206 BFGS: 245 17:53:36 -146.621942 0.080609 BFGS: 246 17:53:36 -146.622511 0.023904 BFGS: 247 17:53:36 -146.622600 0.059253 BFGS: 248 17:53:36 -146.622547 0.021750 BFGS: 249 17:53:36 -146.622568 0.020388 BFGS: 250 17:53:37 -146.621890 0.076611 BFGS: 251 17:53:37 -146.622520 0.061100 BFGS: 252 17:53:37 -146.620557 0.080987 BFGS: 253 17:53:37 -146.622134 0.042506 BFGS: 254 17:53:37 -146.621860 0.082135 BFGS: 255 17:53:37 -146.622508 0.024045 BFGS: 256 17:53:37 -146.622584 0.059623 BFGS: 257 17:53:37 -146.622549 0.021677 BFGS: 258 17:53:37 -146.622573 0.020172 BFGS: 259 17:53:37 -146.621828 0.076850 BFGS: 260 17:53:37 -146.622500 0.061496 BFGS: 261 17:53:37 -146.620379 0.082930 BFGS: 262 17:53:37 -146.622108 0.042691 BFGS: 263 17:53:37 -146.621798 0.082546 BFGS: 264 17:53:37 -146.622511 0.023901 BFGS: 265 17:53:37 -146.622566 0.059998 BFGS: 266 17:53:37 -146.622554 0.021424 BFGS: 267 17:53:37 -146.622579 0.019836 BFGS: 268 17:53:37 -146.621784 0.076644 BFGS: 269 17:53:37 -146.622482 0.061840 BFGS: 270 17:53:37 -146.620249 0.085141 BFGS: 271 17:53:37 -146.622091 0.042591 BFGS: 272 17:53:37 -146.621752 0.082532 BFGS: 273 17:53:37 -146.622514 0.023718 BFGS: 274 17:53:38 -146.622551 0.060293 BFGS: 275 17:53:38 -146.622560 0.021175 BFGS: 276 17:53:38 -146.622586 0.019531 BFGS: 277 17:53:38 -146.621755 0.076248 BFGS: 278 17:53:38 -146.622468 0.062088 BFGS: 279 17:53:38 -146.620163 0.086377 BFGS: 280 17:53:38 -146.622081 0.042357 BFGS: 281 17:53:38 -146.621720 0.082374 BFGS: 282 17:53:38 -146.622518 0.023527 BFGS: 283 17:53:38 -146.622540 0.060512 BFGS: 284 17:53:38 -146.622565 0.020948 BFGS: 285 17:53:38 -146.622591 0.019268 BFGS: 286 17:53:38 -146.621737 0.075958 BFGS: 287 17:53:38 -146.622457 0.062258 BFGS: 288 17:53:38 -146.620110 0.086923 BFGS: 289 17:53:38 -146.622077 0.042062 BFGS: 290 17:53:38 -146.621698 0.082179 BFGS: 291 17:53:38 -146.622522 0.023342 BFGS: 292 17:53:38 -146.622530 0.060673 BFGS: 293 17:53:38 -146.622569 0.020748 BFGS: 294 17:53:39 -146.622596 0.019047 BFGS: 295 17:53:39 -146.621728 0.075934 BFGS: 296 17:53:39 -146.622449 0.062371 BFGS: 297 17:53:39 -146.620092 0.086814 BFGS: 298 17:53:39 -146.622077 0.041728 BFGS: 299 17:53:39 -146.621684 0.082036 BFGS: 300 17:53:40 -146.622526 0.023157 BFGS: 301 17:53:40 -146.622523 0.060798 BFGS: 302 17:53:40 -146.622574 0.020560 BFGS: 303 17:53:40 -146.622601 0.018848 BFGS: 304 17:53:40 -146.621725 0.075839 BFGS: 305 17:53:40 -146.622443 0.062451 BFGS: 306 17:53:41 -146.620219 0.084231 BFGS: 307 17:53:41 -146.622093 0.040877 BFGS: 308 17:53:41 -146.621674 0.081697 BFGS: 309 17:53:41 -146.622533 0.022817 BFGS: 310 17:53:41 -146.622513 0.060966 BFGS: 311 17:53:41 -146.622580 0.020261 BFGS: 312 17:53:41 -146.622607 0.018553 BFGS: 313 17:53:41 -146.621732 0.075621 BFGS: 314 17:53:42 -146.622438 0.062536 BFGS: 315 17:53:42 -146.620339 0.081773 BFGS: 316 17:53:42 -146.622110 0.040214 BFGS: 317 17:53:42 -146.621667 0.081459 BFGS: 318 17:53:43 -146.622540 0.022495 BFGS: 319 17:53:43 -146.622505 0.061118 BFGS: 320 17:53:43 -146.622586 0.019978 BFGS: 321 17:53:43 -146.622613 0.018263 BFGS: 322 17:53:43 -146.621748 0.075276 BFGS: 323 17:53:43 -146.622434 0.062583 BFGS: 324 17:53:43 -146.620449 0.079493 BFGS: 325 17:53:44 -146.622126 0.039614 BFGS: 326 17:53:44 -146.621663 0.081310 BFGS: 327 17:53:44 -146.622547 0.022195 BFGS: 328 17:53:44 -146.622498 0.061262 BFGS: 329 17:53:44 -146.622592 0.019711 BFGS: 330 17:53:45 -146.622618 0.017942 BFGS: 331 17:53:45 -146.621791 0.074503 BFGS: 332 17:53:45 -146.622436 0.062529 BFGS: 333 17:53:46 -146.620547 0.077451 BFGS: 334 17:53:46 -146.622139 0.039112 BFGS: 335 17:53:46 -146.621659 0.081253 BFGS: 336 17:53:46 -146.622553 0.021932 BFGS: 337 17:53:46 -146.622491 0.061393 BFGS: 338 17:53:47 -146.622597 0.019471 BFGS: 339 17:53:47 -146.622617 0.058595 BFGS: 340 17:53:47 -146.622606 0.018962 BFGS: 341 17:53:47 -146.622611 0.018605 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BFGS: 667 17:54:43 -146.622655 0.059281 BFGS: 668 17:54:43 -146.621604 0.054323 BFGS: 669 17:54:43 -146.622330 0.033659 BFGS: 670 17:54:43 -146.621883 0.079274 BFGS: 671 17:54:43 -146.622668 0.019256 BFGS: 672 17:54:44 -146.622508 0.062647 BFGS: 673 17:54:44 -146.622657 0.059272 BFGS: 674 17:54:44 -146.621599 0.054493 BFGS: 675 17:54:44 -146.622330 0.033725 BFGS: 676 17:54:44 -146.621880 0.079344 BFGS: 677 17:54:44 -146.622669 0.019266 BFGS: 678 17:54:45 -146.622509 0.062652 BFGS: 679 17:54:45 -146.622659 0.059265 BFGS: 680 17:54:45 -146.621595 0.054666 BFGS: 681 17:54:45 -146.622330 0.033792 BFGS: 682 17:54:46 -146.621877 0.079403 BFGS: 683 17:54:46 -146.622670 0.019280 BFGS: 684 17:54:46 -146.622510 0.062656 BFGS: 685 17:54:46 -146.622660 0.059257 BFGS: 686 17:54:47 -146.621590 0.054839 BFGS: 687 17:54:47 -146.622330 0.033858 BFGS: 688 17:54:47 -146.621874 0.079465 BFGS: 689 17:54:47 -146.622671 0.019294 BFGS: 690 17:54:48 -146.622511 0.062661 BFGS: 691 17:54:48 -146.622662 0.059250 BFGS: 692 17:54:48 -146.621585 0.055014 BFGS: 693 17:54:49 -146.622330 0.033925 BFGS: 694 17:54:49 -146.621870 0.079529 BFGS: 695 17:54:49 -146.622673 0.019307 BFGS: 696 17:54:49 -146.622513 0.062666 BFGS: 697 17:54:50 -146.622664 0.059243 BFGS: 698 17:54:50 -146.621580 0.055192 BFGS: 699 17:54:50 -146.622329 0.033993 BFGS: 700 17:54:50 -146.621867 0.079584 BFGS: 701 17:54:51 -146.622674 0.019320 BFGS: 702 17:54:51 -146.622514 0.062672 BFGS: 703 17:54:51 -146.622666 0.059236 BFGS: 704 17:54:51 -146.621575 0.055370 BFGS: 705 17:54:52 -146.622329 0.034060 BFGS: 706 17:54:52 -146.621864 0.079653 BFGS: 707 17:54:52 -146.622675 0.019333 BFGS: 708 17:54:52 -146.622515 0.062677 BFGS: 709 17:54:53 -146.622668 0.059229 BFGS: 710 17:54:53 -146.621569 0.055549 BFGS: 711 17:54:53 -146.622329 0.034128 BFGS: 712 17:54:53 -146.621861 0.079726 BFGS: 713 17:54:53 -146.622677 0.019345 BFGS: 714 17:54:53 -146.622516 0.062683 BFGS: 715 17:54:53 -146.622669 0.059222 BFGS: 716 17:54:53 -146.621564 0.055730 BFGS: 717 17:54:53 -146.622329 0.034196 BFGS: 718 17:54:54 -146.621857 0.079794 BFGS: 719 17:54:54 -146.622678 0.019357 BFGS: 720 17:54:54 -146.622517 0.062689 BFGS: 721 17:54:54 -146.622671 0.059216 BFGS: 722 17:54:54 -146.621559 0.055913 BFGS: 723 17:54:55 -146.622329 0.034264 BFGS: 724 17:54:55 -146.621854 0.079864 BFGS: 725 17:54:55 -146.622679 0.019369 BFGS: 726 17:54:55 -146.622518 0.062695 BFGS: 727 17:54:56 -146.622673 0.059210 BFGS: 728 17:54:56 -146.621554 0.056097 BFGS: 729 17:54:56 -146.622329 0.034333 BFGS: 730 17:54:56 -146.621850 0.079941 BFGS: 731 17:54:56 -146.622681 0.019381 BFGS: 732 17:54:56 -146.622520 0.062702 BFGS: 733 17:54:57 -146.622675 0.059203 BFGS: 734 17:54:57 -146.621548 0.056283 BFGS: 735 17:54:57 -146.622329 0.034402 BFGS: 736 17:54:57 -146.621847 0.080013 BFGS: 737 17:54:57 -146.622682 0.019393 BFGS: 738 17:54:57 -146.622521 0.062708 BFGS: 739 17:54:57 -146.622677 0.059197 BFGS: 740 17:54:57 -146.621543 0.056471 BFGS: 741 17:54:58 -146.622329 0.034471 BFGS: 742 17:54:58 -146.621843 0.080087 BFGS: 743 17:54:58 -146.622683 0.019404 BFGS: 744 17:54:58 -146.622522 0.062715 BFGS: 745 17:54:58 -146.622679 0.059191 BFGS: 746 17:54:58 -146.621537 0.056659 BFGS: 747 17:54:58 -146.622329 0.034540 BFGS: 748 17:54:58 -146.621839 0.080168 BFGS: 749 17:54:59 -146.622685 0.019415 BFGS: 750 17:54:59 -146.622523 0.062723 BFGS: 751 17:54:59 -146.622680 0.059186 BFGS: 752 17:54:59 -146.621531 0.056850 BFGS: 753 17:55:00 -146.622329 0.034610 BFGS: 754 17:55:00 -146.621835 0.080248 BFGS: 755 17:55:00 -146.622686 0.019426 BFGS: 756 17:55:00 -146.622524 0.062730 BFGS: 757 17:55:01 -146.622682 0.059180 BFGS: 758 17:55:01 -146.621526 0.057042 BFGS: 759 17:55:01 -146.622329 0.034680 BFGS: 760 17:55:01 -146.621831 0.080331 BFGS: 761 17:55:01 -146.622688 0.019437 BFGS: 762 17:55:02 -146.622525 0.062738 BFGS: 763 17:55:02 -146.622684 0.059175 BFGS: 764 17:55:02 -146.621520 0.057237 BFGS: 765 17:55:02 -146.622329 0.034751 BFGS: 766 17:55:02 -146.621827 0.080409 BFGS: 767 17:55:03 -146.622689 0.019447 BFGS: 768 17:55:03 -146.622526 0.062747 BFGS: 769 17:55:03 -146.622686 0.059170 BFGS: 770 17:55:03 -146.621514 0.057432 BFGS: 771 17:55:03 -146.622329 0.034821 BFGS: 772 17:55:04 -146.621823 0.080496 BFGS: 773 17:55:04 -146.622690 0.019457 BFGS: 774 17:55:05 -146.622528 0.062755 BFGS: 775 17:55:05 -146.622688 0.059164 BFGS: 776 17:55:05 -146.621508 0.057628 BFGS: 777 17:55:06 -146.622329 0.034892 BFGS: 778 17:55:06 -146.621819 0.080587 BFGS: 779 17:55:06 -146.622692 0.019466 BFGS: 780 17:55:06 -146.622529 0.062764 BFGS: 781 17:55:06 -146.622690 0.059160 BFGS: 782 17:55:07 -146.621502 0.057827 BFGS: 783 17:55:07 -146.622329 0.034962 BFGS: 784 17:55:07 -146.621815 0.080679 BFGS: 785 17:55:07 -146.622693 0.019476 BFGS: 786 17:55:07 -146.622530 0.062773 BFGS: 787 17:55:07 -146.622691 0.059155 BFGS: 788 17:55:07 -146.621496 0.058029 BFGS: 789 17:55:08 -146.622329 0.035034 BFGS: 790 17:55:08 -146.621811 0.080761 BFGS: 791 17:55:08 -146.622695 0.019486 BFGS: 792 17:55:08 -146.622531 0.062781 BFGS: 793 17:55:08 -146.622693 0.059151 BFGS: 794 17:55:08 -146.621490 0.058233 BFGS: 795 17:55:08 -146.622329 0.035107 BFGS: 796 17:55:09 -146.621807 0.080842 BFGS: 797 17:55:09 -146.622696 0.019495 BFGS: 798 17:55:09 -146.622532 0.062792 BFGS: 799 17:55:09 -146.622695 0.059147 BFGS: 800 17:55:10 -146.621484 0.058438 BFGS: 801 17:55:10 -146.622329 0.035179 BFGS: 802 17:55:10 -146.621802 0.080937 BFGS: 803 17:55:10 -146.622698 0.019503 BFGS: 804 17:55:11 -146.622533 0.062802 BFGS: 805 17:55:11 -146.622697 0.059142 BFGS: 806 17:55:11 -146.621477 0.058642 BFGS: 807 17:55:12 -146.622329 0.035250 BFGS: 808 17:55:12 -146.621798 0.081046 BFGS: 809 17:55:12 -146.622699 0.019512 BFGS: 810 17:55:12 -146.622534 0.062812 BFGS: 811 17:55:12 -146.622699 0.059139 BFGS: 812 17:55:13 -146.621471 0.058852 BFGS: 813 17:55:13 -146.622329 0.035324 BFGS: 814 17:55:13 -146.621793 0.081140 BFGS: 815 17:55:13 -146.622701 0.019520 BFGS: 816 17:55:13 -146.622535 0.062822 BFGS: 817 17:55:13 -146.622701 0.059135 BFGS: 818 17:55:13 -146.621464 0.059063 BFGS: 819 17:55:13 -146.622328 0.035397 BFGS: 820 17:55:13 -146.621788 0.081230 BFGS: 821 17:55:14 -146.622702 0.019528 BFGS: 822 17:55:14 -146.622536 0.062833 BFGS: 823 17:55:14 -146.622702 0.059132 BFGS: 824 17:55:14 -146.621457 0.059274 BFGS: 825 17:55:14 -146.622328 0.035470 BFGS: 826 17:55:14 -146.621784 0.081334 BFGS: 827 17:55:14 -146.622704 0.019536 BFGS: 828 17:55:14 -146.622537 0.062844 BFGS: 829 17:55:14 -146.622704 0.059128 BFGS: 830 17:55:14 -146.621451 0.059485 BFGS: 831 17:55:14 -146.622328 0.035542 BFGS: 832 17:55:14 -146.621779 0.081447 BFGS: 833 17:55:14 -146.622706 0.019543 BFGS: 834 17:55:14 -146.622538 0.062855 BFGS: 835 17:55:14 -146.622706 0.059126 BFGS: 836 17:55:14 -146.621444 0.059703 BFGS: 837 17:55:15 -146.622328 0.035617 BFGS: 838 17:55:15 -146.621774 0.081545 BFGS: 839 17:55:15 -146.622707 0.019550 BFGS: 840 17:55:15 -146.622540 0.062867 BFGS: 841 17:55:15 -146.622708 0.059122 BFGS: 842 17:55:15 -146.621437 0.059920 BFGS: 843 17:55:15 -146.622328 0.035691 BFGS: 844 17:55:16 -146.621769 0.081656 BFGS: 845 17:55:16 -146.622709 0.019557 BFGS: 846 17:55:16 -146.622541 0.062879 BFGS: 847 17:55:16 -146.622710 0.059120 BFGS: 848 17:55:17 -146.621430 0.060141 BFGS: 849 17:55:17 -146.622328 0.035766 BFGS: 850 17:55:17 -146.621764 0.081761 BFGS: 851 17:55:17 -146.622710 0.019563 BFGS: 852 17:55:17 -146.622542 0.062891 BFGS: 853 17:55:18 -146.622712 0.059118 BFGS: 854 17:55:18 -146.621423 0.060363 BFGS: 855 17:55:18 -146.622328 0.035841 BFGS: 856 17:55:18 -146.621758 0.081866 BFGS: 857 17:55:18 -146.622712 0.019569 BFGS: 858 17:55:18 -146.622543 0.062904 BFGS: 859 17:55:19 -146.622713 0.059116 BFGS: 860 17:55:19 -146.621416 0.060588 BFGS: 861 17:55:19 -146.622328 0.035916 BFGS: 862 17:55:19 -146.621753 0.081979 BFGS: 863 17:55:19 -146.622714 0.019575 BFGS: 864 17:55:20 -146.622544 0.062917 BFGS: 865 17:55:20 -146.622715 0.059114 BFGS: 866 17:55:20 -146.621408 0.060814 BFGS: 867 17:55:20 -146.622328 0.035992 BFGS: 868 17:55:20 -146.621748 0.082094 BFGS: 869 17:55:21 -146.622715 0.019580 BFGS: 870 17:55:21 -146.622545 0.062931 BFGS: 871 17:55:21 -146.622717 0.059112 BFGS: 872 17:55:22 -146.621401 0.061040 BFGS: 873 17:55:22 -146.622328 0.036067 BFGS: 874 17:55:22 -146.621742 0.082221 BFGS: 875 17:55:22 -146.622717 0.019585 BFGS: 876 17:55:23 -146.622546 0.062944 BFGS: 877 17:55:23 -146.622719 0.059111 BFGS: 878 17:55:23 -146.621393 0.061273 BFGS: 879 17:55:23 -146.622328 0.036143 BFGS: 880 17:55:24 -146.621737 0.082330 BFGS: 881 17:55:24 -146.622719 0.019590 BFGS: 882 17:55:24 -146.622547 0.062958 BFGS: 883 17:55:24 -146.622721 0.059109 BFGS: 884 17:55:24 -146.621386 0.061503 BFGS: 885 17:55:25 -146.622328 0.036219 BFGS: 886 17:55:25 -146.621732 0.082439 BFGS: 887 17:55:25 -146.622720 0.019599 BFGS: 888 17:55:26 -146.622548 0.062967 BFGS: 889 17:55:26 -146.622723 0.059105 BFGS: 890 17:55:26 -146.621378 0.061745 BFGS: 891 17:55:27 -146.622328 0.036299 BFGS: 892 17:55:27 -146.621735 0.082354 BFGS: 893 17:55:27 -146.622721 0.019655 BFGS: 894 17:55:27 -146.622551 0.062931 BFGS: 895 17:55:28 -146.622726 0.059065 BFGS: 896 17:55:28 -146.621367 0.062034 BFGS: 897 17:55:28 -146.622327 0.036411 BFGS: 898 17:55:28 -146.621738 0.082282 BFGS: 899 17:55:29 -146.622722 0.019725 BFGS: 900 17:55:29 -146.622555 0.062890 BFGS: 901 17:55:29 -146.622730 0.059017 BFGS: 902 17:55:29 -146.621356 0.062340 BFGS: 903 17:55:30 -146.622326 0.036532 BFGS: 904 17:55:30 -146.621741 0.082217 BFGS: 905 17:55:30 -146.622722 0.019797 BFGS: 906 17:55:30 -146.622559 0.062847 BFGS: 907 17:55:30 -146.622734 0.058967 BFGS: 908 17:55:30 -146.621345 0.062652 BFGS: 909 17:55:30 -146.622324 0.036654 BFGS: 910 17:55:31 -146.621744 0.082152 BFGS: 911 17:55:31 -146.622723 0.019871 BFGS: 912 17:55:31 -146.622562 0.062803 BFGS: 913 17:55:32 -146.622738 0.058917 BFGS: 914 17:55:32 -146.621333 0.062971 BFGS: 915 17:55:32 -146.622323 0.036779 BFGS: 916 17:55:32 -146.621747 0.082090 BFGS: 917 17:55:32 -146.622723 0.019945 BFGS: 918 17:55:32 -146.622566 0.062759 BFGS: 919 17:55:32 -146.622742 0.058865 BFGS: 920 17:55:33 -146.621321 0.063296 BFGS: 921 17:55:33 -146.622321 0.036906 BFGS: 922 17:55:33 -146.621750 0.082030 BFGS: 923 17:55:33 -146.622724 0.020021 BFGS: 924 17:55:33 -146.622570 0.062714 BFGS: 925 17:55:33 -146.622746 0.058814 BFGS: 926 17:55:33 -146.621309 0.063628 BFGS: 927 17:55:34 -146.622320 0.037034 BFGS: 928 17:55:34 -146.621753 0.081961 BFGS: 929 17:55:34 -146.622724 0.020097 BFGS: 930 17:55:34 -146.622574 0.062669 BFGS: 931 17:55:34 -146.622750 0.058761 BFGS: 932 17:55:35 -146.621296 0.063965 BFGS: 933 17:55:35 -146.622318 0.037164 BFGS: 934 17:55:35 -146.621756 0.081901 BFGS: 935 17:55:36 -146.622725 0.020174 BFGS: 936 17:55:36 -146.622578 0.062622 BFGS: 937 17:55:36 -146.622755 0.058708 BFGS: 938 17:55:36 -146.621283 0.064309 BFGS: 939 17:55:37 -146.622317 0.037295 BFGS: 940 17:55:37 -146.621759 0.081846 BFGS: 941 17:55:37 -146.622725 0.020252 BFGS: 942 17:55:38 -146.622582 0.062577 BFGS: 943 17:55:38 -146.622759 0.058655 BFGS: 944 17:55:38 -146.621270 0.064660 BFGS: 945 17:55:38 -146.622315 0.037429 BFGS: 946 17:55:39 -146.621762 0.081781 BFGS: 947 17:55:39 -146.622726 0.020331 BFGS: 948 17:55:39 -146.622586 0.062530 BFGS: 949 17:55:40 -146.622763 0.058600 BFGS: 950 17:55:40 -146.621256 0.065017 BFGS: 951 17:55:40 -146.622313 0.037564 BFGS: 952 17:55:40 -146.621765 0.081729 BFGS: 953 17:55:40 -146.622726 0.020410 BFGS: 954 17:55:40 -146.622590 0.062482 BFGS: 955 17:55:41 -146.622767 0.058546 BFGS: 956 17:55:41 -146.621242 0.065384 BFGS: 957 17:55:41 -146.622312 0.037703 BFGS: 958 17:55:41 -146.621768 0.081663 BFGS: 959 17:55:42 -146.622726 0.020490 BFGS: 960 17:55:42 -146.622594 0.062434 BFGS: 961 17:55:42 -146.622771 0.017597 BFGS: 962 17:55:43 -146.622719 0.059671 BFGS: 963 17:55:43 -146.622755 0.058848 BFGS: 964 17:55:43 -146.621179 0.066985 BFGS: 965 17:55:43 -146.622308 0.038025 BFGS: 966 17:55:43 -146.621778 0.081262 BFGS: 967 17:55:43 -146.622724 0.020769 BFGS: 968 17:55:44 -146.622605 0.062233 BFGS: 969 17:55:44 -146.622769 0.018155 BFGS: 970 17:55:44 -146.622731 0.059470 BFGS: 971 17:55:44 -146.622767 0.058642 BFGS: 972 17:55:45 -146.621069 0.069478 BFGS: 973 17:55:45 -146.622289 0.038839 BFGS: 974 17:55:45 -146.621789 0.080934 BFGS: 975 17:55:45 -146.622718 0.021244 BFGS: 976 17:55:46 -146.622621 0.061946 BFGS: 977 17:55:46 -146.622765 0.018651 BFGS: 978 17:55:46 -146.622747 0.059160 BFGS: 979 17:55:46 -146.622774 0.018065 BFGS: 980 17:55:46 -146.622773 0.058573 BFGS: 981 17:55:46 -146.622776 0.017895 BFGS: 982 17:55:46 -146.622778 0.017714 BFGS: 983 17:55:46 -146.622418 0.067699 BFGS: 984 17:55:46 -146.622643 0.062170 BFGS: 985 17:55:46 -146.622422 0.030251 BFGS: 986 17:55:47 -146.622689 0.021810 BFGS: 987 17:55:47 -146.622366 0.071861 BFGS: 988 17:55:47 -146.622679 0.061255 BFGS: 989 17:55:47 -146.622385 0.031450 BFGS: 990 17:55:47 -146.622666 0.022814 BFGS: 991 17:55:47 -146.622401 0.070737 BFGS: 992 17:55:47 -146.622704 0.060660 BFGS: 993 17:55:47 -146.622362 0.032322 BFGS: 994 17:55:47 -146.622652 0.023466 BFGS: 995 17:55:47 -146.622424 0.069971 BFGS: 996 17:55:47 -146.622722 0.060266 BFGS: 997 17:55:47 -146.622347 0.032916 BFGS: 998 17:55:47 -146.622642 0.023896 BFGS: 999 17:55:47 -146.622441 0.069501 BFGS: 1000 17:55:47 -146.622734 0.060002 BFGS: 1001 17:55:47 -146.622338 0.033319 BFGS: 1002 17:55:47 -146.622637 0.024185 BFGS: 1003 17:55:47 -146.622453 0.069204 BFGS: 1004 17:55:47 -146.622743 0.059823 BFGS: 1005 17:55:47 -146.622332 0.033594 BFGS: 1006 17:55:48 -146.622634 0.024383 BFGS: 1007 17:55:48 -146.622462 0.069007 BFGS: 1008 17:55:48 -146.622750 0.059700 BFGS: 1009 17:55:48 -146.622329 0.033785 BFGS: 1010 17:55:48 -146.622633 0.024520 BFGS: 1011 17:55:48 -146.622469 0.068868 BFGS: 1012 17:55:48 -146.622756 0.059616 BFGS: 1013 17:55:48 -146.622328 0.033921 BFGS: 1014 17:55:48 -146.622633 0.024616 BFGS: 1015 17:55:48 -146.622474 0.068757 BFGS: 1016 17:55:48 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0.026133 BFGS: 1187 17:56:27 -146.622628 0.066496 BFGS: 1188 17:56:27 -146.622921 0.058656 BFGS: 1189 17:56:27 -146.622416 0.035533 BFGS: 1190 17:56:28 -146.622732 0.026188 BFGS: 1191 17:56:28 -146.622632 0.066474 BFGS: 1192 17:56:28 -146.622925 0.058632 BFGS: 1193 17:56:29 -146.622419 0.035574 BFGS: 1194 17:56:29 -146.622734 0.026243 BFGS: 1195 17:56:29 -146.622636 0.066451 BFGS: 1196 17:56:29 -146.622930 0.058606 BFGS: 1197 17:56:30 -146.622421 0.035615 BFGS: 1198 17:56:30 -146.622737 0.026299 BFGS: 1199 17:56:30 -146.622640 0.066428 BFGS: 1200 17:56:30 -146.622934 0.058581 BFGS: 1201 17:56:30 -146.622423 0.035657 BFGS: 1202 17:56:30 -146.622739 0.026355 BFGS: 1203 17:56:31 -146.622644 0.066403 BFGS: 1204 17:56:31 -146.622938 0.058554 BFGS: 1205 17:56:31 -146.622425 0.035698 BFGS: 1206 17:56:31 -146.622742 0.026411 BFGS: 1207 17:56:31 -146.622648 0.066379 BFGS: 1208 17:56:31 -146.622943 0.058528 BFGS: 1209 17:56:31 -146.622428 0.035741 BFGS: 1210 17:56:31 -146.622745 0.026468 BFGS: 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-146.623493 0.059390 BFGS: 9850 18:24:27 -146.620959 0.085165 BFGS: 9851 18:24:27 -146.622880 0.048007 BFGS: 9852 18:24:27 -146.622177 0.081686 BFGS: 9853 18:24:28 -146.623430 0.025719 BFGS: 9854 18:24:28 -146.623504 0.059250 BFGS: 9855 18:24:28 -146.623475 0.023050 BFGS: 9856 18:24:28 -146.623502 0.021289 BFGS: 9857 18:24:28 -146.622785 0.071876 BFGS: 9858 18:24:28 -146.623493 0.059390 BFGS: 9859 18:24:29 -146.620959 0.085152 BFGS: 9860 18:24:29 -146.622880 0.048007 BFGS: 9861 18:24:29 -146.622177 0.081685 BFGS: 9862 18:24:29 -146.623430 0.025719 BFGS: 9863 18:24:29 -146.623504 0.059250 BFGS: 9864 18:24:30 -146.623475 0.023050 BFGS: 9865 18:24:30 -146.623502 0.021289 BFGS: 9866 18:24:30 -146.622785 0.071877 BFGS: 9867 18:24:30 -146.623493 0.059390 BFGS: 9868 18:24:31 -146.620959 0.085153 BFGS: 9869 18:24:31 -146.622880 0.048007 BFGS: 9870 18:24:31 -146.622177 0.081687 BFGS: 9871 18:24:32 -146.623430 0.025719 BFGS: 9872 18:24:32 -146.623504 0.059251 BFGS: 9873 18:24:32 -146.623475 0.023050 BFGS: 9874 18:24:32 -146.623502 0.021289 BFGS: 9875 18:24:33 -146.622785 0.071878 BFGS: 9876 18:24:33 -146.623493 0.059390 BFGS: 9877 18:24:33 -146.620959 0.085153 BFGS: 9878 18:24:33 -146.622880 0.048010 BFGS: 9879 18:24:33 -146.622177 0.081693 BFGS: 9880 18:24:34 -146.623430 0.025719 BFGS: 9881 18:24:34 -146.623504 0.059251 BFGS: 9882 18:24:34 -146.623475 0.023050 BFGS: 9883 18:24:34 -146.623502 0.021288 BFGS: 9884 18:24:35 -146.622785 0.071875 BFGS: 9885 18:24:35 -146.623493 0.059390 BFGS: 9886 18:24:35 -146.620959 0.085178 BFGS: 9887 18:24:35 -146.622880 0.048004 BFGS: 9888 18:24:35 -146.622177 0.081680 BFGS: 9889 18:24:36 -146.623430 0.025719 BFGS: 9890 18:24:36 -146.623504 0.059250 BFGS: 9891 18:24:36 -146.623475 0.023050 BFGS: 9892 18:24:36 -146.623502 0.021289 BFGS: 9893 18:24:37 -146.622785 0.071877 BFGS: 9894 18:24:37 -146.623493 0.059390 BFGS: 9895 18:24:37 -146.620959 0.085137 BFGS: 9896 18:24:37 -146.622880 0.048007 BFGS: 9897 18:24:37 -146.622177 0.081685 BFGS: 9898 18:24:37 -146.623430 0.025719 BFGS: 9899 18:24:37 -146.623504 0.059250 BFGS: 9900 18:24:37 -146.623475 0.023050 BFGS: 9901 18:24:37 -146.623502 0.021289 BFGS: 9902 18:24:37 -146.622785 0.071877 BFGS: 9903 18:24:37 -146.623493 0.059390 BFGS: 9904 18:24:37 -146.620959 0.085150 BFGS: 9905 18:24:38 -146.622880 0.048007 BFGS: 9906 18:24:38 -146.622177 0.081686 BFGS: 9907 18:24:38 -146.623430 0.025719 BFGS: 9908 18:24:38 -146.623504 0.059250 BFGS: 9909 18:24:38 -146.623475 0.023050 BFGS: 9910 18:24:38 -146.623502 0.021289 BFGS: 9911 18:24:38 -146.622785 0.071876 BFGS: 9912 18:24:38 -146.623493 0.059390 BFGS: 9913 18:24:39 -146.620959 0.085157 BFGS: 9914 18:24:39 -146.622880 0.048007 BFGS: 9915 18:24:39 -146.622177 0.081685 BFGS: 9916 18:24:39 -146.623430 0.025720 BFGS: 9917 18:24:39 -146.623504 0.059251 BFGS: 9918 18:24:39 -146.623475 0.023050 BFGS: 9919 18:24:40 -146.623502 0.021289 BFGS: 9920 18:24:40 -146.622785 0.071876 BFGS: 9921 18:24:40 -146.623493 0.059390 BFGS: 9922 18:24:40 -146.620959 0.085167 BFGS: 9923 18:24:40 -146.622880 0.048007 BFGS: 9924 18:24:41 -146.622177 0.081685 BFGS: 9925 18:24:41 -146.623430 0.025719 BFGS: 9926 18:24:41 -146.623504 0.059250 BFGS: 9927 18:24:41 -146.623475 0.023050 BFGS: 9928 18:24:42 -146.623502 0.021289 BFGS: 9929 18:24:42 -146.622785 0.071877 BFGS: 9930 18:24:42 -146.623493 0.059390 BFGS: 9931 18:24:42 -146.620959 0.085152 BFGS: 9932 18:24:43 -146.622880 0.048006 BFGS: 9933 18:24:43 -146.622177 0.081684 BFGS: 9934 18:24:43 -146.623430 0.025719 BFGS: 9935 18:24:43 -146.623504 0.059250 BFGS: 9936 18:24:43 -146.623475 0.023051 BFGS: 9937 18:24:43 -146.623502 0.021289 BFGS: 9938 18:24:44 -146.622785 0.071877 BFGS: 9939 18:24:44 -146.623493 0.059390 BFGS: 9940 18:24:44 -146.620959 0.085148 BFGS: 9941 18:24:45 -146.622880 0.048005 BFGS: 9942 18:24:45 -146.622177 0.081679 BFGS: 9943 18:24:45 -146.623430 0.025720 BFGS: 9944 18:24:45 -146.623504 0.059250 BFGS: 9945 18:24:45 -146.623475 0.023050 BFGS: 9946 18:24:45 -146.623502 0.021290 BFGS: 9947 18:24:45 -146.622785 0.071879 BFGS: 9948 18:24:45 -146.623493 0.059390 BFGS: 9949 18:24:45 -146.620959 0.085135 BFGS: 9950 18:24:45 -146.622880 0.048009 BFGS: 9951 18:24:46 -146.622177 0.081690 BFGS: 9952 18:24:46 -146.623430 0.025719 BFGS: 9953 18:24:46 -146.623504 0.059250 BFGS: 9954 18:24:46 -146.623475 0.023050 BFGS: 9955 18:24:47 -146.623502 0.021289 BFGS: 9956 18:24:47 -146.622785 0.071877 BFGS: 9957 18:24:47 -146.623493 0.059390 BFGS: 9958 18:24:47 -146.620959 0.085163 BFGS: 9959 18:24:47 -146.622880 0.048006 BFGS: 9960 18:24:47 -146.622177 0.081684 BFGS: 9961 18:24:47 -146.623430 0.025719 BFGS: 9962 18:24:47 -146.623504 0.059250 BFGS: 9963 18:24:47 -146.623475 0.023050 BFGS: 9964 18:24:47 -146.623502 0.021289 BFGS: 9965 18:24:47 -146.622785 0.071877 BFGS: 9966 18:24:47 -146.623493 0.059390 BFGS: 9967 18:24:47 -146.620959 0.085149 BFGS: 9968 18:24:47 -146.622880 0.048006 BFGS: 9969 18:24:47 -146.622177 0.081682 BFGS: 9970 18:24:48 -146.623430 0.025720 BFGS: 9971 18:24:48 -146.623504 0.059250 BFGS: 9972 18:24:48 -146.623475 0.023050 BFGS: 9973 18:24:48 -146.623502 0.021289 BFGS: 9974 18:24:48 -146.622785 0.071877 BFGS: 9975 18:24:48 -146.623493 0.059390 BFGS: 9976 18:24:48 -146.620959 0.085140 BFGS: 9977 18:24:49 -146.622880 0.048006 BFGS: 9978 18:24:49 -146.622177 0.081682 BFGS: 9979 18:24:49 -146.623430 0.025720 BFGS: 9980 18:24:49 -146.623504 0.059250 BFGS: 9981 18:24:50 -146.623475 0.023051 BFGS: 9982 18:24:50 -146.623502 0.021289 BFGS: 9983 18:24:50 -146.622785 0.071877 BFGS: 9984 18:24:51 -146.623493 0.059390 BFGS: 9985 18:24:51 -146.620959 0.085151 BFGS: 9986 18:24:51 -146.622880 0.048006 BFGS: 9987 18:24:51 -146.622177 0.081683 BFGS: 9988 18:24:51 -146.623430 0.025720 BFGS: 9989 18:24:51 -146.623504 0.059250 BFGS: 9990 18:24:51 -146.623475 0.023050 BFGS: 9991 18:24:51 -146.623502 0.021289 BFGS: 9992 18:24:51 -146.622785 0.071878 BFGS: 9993 18:24:51 -146.623493 0.059390 BFGS: 9994 18:24:52 -146.620959 0.085149 BFGS: 9995 18:24:52 -146.622880 0.048006 BFGS: 9996 18:24:52 -146.622177 0.081682 BFGS: 9997 18:24:52 -146.623430 0.025720 BFGS: 9998 18:24:52 -146.623504 0.059250 BFGS: 9999 18:24:53 -146.623475 0.023051 BFGS: 10000 18:24:53 -146.623502 0.021289 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.021058752352101827 eV/Angstrom Maximum stress component: 0.00019478174840088924 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 = [[0.15476205 0.08151695 0.03060237] [0.84523795 0.91848305 0.96939763] [0.16852826 0.58895086 0.03812309] [0.83147174 0.41104914 0.96187691] [0.53506539 0.80052062 0.11875904] [0.46493461 0.19947938 0.88124096] [0.54789855 0.3091653 0.12506849] [0.45210145 0.6908347 0.87493151] [0.85051117 0.50295464 0.2018918 ] [0.14948883 0.49704536 0.7981082 ] [0.92018521 0.98993277 0.19790145] [0.07981479 0.01006723 0.80209855] [0.25821909 0.65863229 0.26995604] [0.74178091 0.34136771 0.73004396] [0.85998787 0.20093356 0.09025416] [0.14001213 0.79906644 0.90974584] [0.34187716 0.28483317 0.01518192] [0.65812284 0.71516683 0.98481808] [0.54082454 0.60872659 0.22405709] [0.45917546 0.39127341 0.77594291] [0.04424779 0.70052184 0.18455056] [0.95575221 0.29947816 0.81544944]] cellpar = Cell([[6.347697611758371, -0.15571066063919764, -0.31306292476209335], [1.2156098162258937, 5.615408544570973, -0.49231835689131453], [0.7190966242304669, -0.9152801472430773, 11.921662434439336]]) forces = [[ 1.88736816e-03 1.49077275e-03 -4.46153548e-04] [-1.88736816e-03 -1.49077275e-03 4.46153548e-04] [ 2.07183531e-02 -7.37189304e-03 3.19566576e-03] [-2.07183531e-02 7.37189304e-03 -3.19566576e-03] [ 1.82507242e-03 -1.16673598e-03 -5.02368833e-03] [-1.82507242e-03 1.16673598e-03 5.02368833e-03] [-1.26371807e-03 2.27085555e-05 -1.17837650e-03] [ 1.26371807e-03 -2.27085555e-05 1.17837650e-03] [-4.10067254e-05 1.78409907e-05 -4.11979266e-05] [ 4.10067254e-05 -1.78409907e-05 4.11979266e-05] [ 6.32518208e-06 -1.52108807e-05 -4.15458054e-06] [-6.32518208e-06 1.52108807e-05 4.15458054e-06] [-7.26152136e-06 3.37003070e-06 -2.40729712e-05] [ 7.26152136e-06 -3.37003070e-06 2.40729712e-05] [-8.58539003e-04 5.59561965e-04 -1.55045941e-03] [ 8.58539003e-04 -5.59561965e-04 1.55045941e-03] [ 2.10587524e-02 -4.89470101e-03 -5.60871385e-04] [-2.10587524e-02 4.89470101e-03 5.60871385e-04] [-4.17382060e-04 -2.70888548e-04 -2.17659785e-03] [ 4.17382060e-04 2.70888548e-04 2.17659785e-03] [-2.06914982e-04 -9.53601180e-04 -1.78587704e-03] [ 2.06914982e-04 9.53601180e-04 1.78587704e-03]] stress = [-1.94781748e-04 6.89490699e-05 9.10284880e-05 2.56076653e-05 -5.27235278e-05 8.35333100e-05] energy per atom = -6.596561809462784 =============================================== ==== 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 18:24:55 -140.862096 5.719589 BFGS: 1 18:24:56 -141.579368 5.355982 BFGS: 2 18:24:56 -142.427575 4.877442 BFGS: 3 18:24:57 -143.063274 5.017434 BFGS: 4 18:24:57 -143.630150 4.535373 BFGS: 5 18:24:57 -144.074703 3.769211 BFGS: 6 18:24:57 -144.715260 3.364654 BFGS: 7 18:24:57 -145.057502 3.060861 BFGS: 8 18:24:57 -145.321800 1.171614 BFGS: 9 18:24:58 -145.605467 1.312355 BFGS: 10 18:24:58 -145.836364 2.064475 BFGS: 11 18:24:58 -146.057414 2.084016 BFGS: 12 18:24:59 -146.269304 2.062393 BFGS: 13 18:24:59 -146.448776 1.604192 BFGS: 14 18:25:00 -146.627027 1.260056 BFGS: 15 18:25:00 -146.798512 1.134226 BFGS: 16 18:25:01 -146.961303 1.002811 BFGS: 17 18:25:01 -147.120036 0.966285 BFGS: 18 18:25:02 -147.271856 1.038191 BFGS: 19 18:25:02 -147.416422 1.402433 BFGS: 20 18:25:02 -147.557859 1.089621 BFGS: 21 18:25:03 -147.672358 1.436035 BFGS: 22 18:25:03 -147.802183 1.073893 BFGS: 23 18:25:03 -147.912831 0.860387 BFGS: 24 18:25:03 -147.990670 0.769236 BFGS: 25 18:25:04 -148.062870 0.686058 BFGS: 26 18:25:04 -148.130493 0.641207 BFGS: 27 18:25:05 -148.190341 0.688429 BFGS: 28 18:25:05 -148.245123 0.649103 BFGS: 29 18:25:06 -148.296746 0.563115 BFGS: 30 18:25:06 -148.344694 0.526767 BFGS: 31 18:25:06 -148.390748 0.560944 BFGS: 32 18:25:07 -148.431773 0.533157 BFGS: 33 18:25:07 -148.468351 0.429787 BFGS: 34 18:25:07 -148.506433 0.301499 BFGS: 35 18:25:08 -148.540213 0.373415 BFGS: 36 18:25:08 -148.571308 0.552521 BFGS: 37 18:25:09 -148.598640 0.451955 BFGS: 38 18:25:09 -148.626515 0.285299 BFGS: 39 18:25:09 -148.635697 0.162456 BFGS: 40 18:25:10 -148.644463 0.225940 BFGS: 41 18:25:11 -148.652472 0.238439 BFGS: 42 18:25:11 -148.658357 0.209260 BFGS: 43 18:25:12 -148.662620 0.126764 BFGS: 44 18:25:12 -148.667023 0.115225 BFGS: 45 18:25:13 -148.669960 0.147217 BFGS: 46 18:25:13 -148.674307 0.169588 BFGS: 47 18:25:13 -148.678015 0.144579 BFGS: 48 18:25:13 -148.682299 0.131433 BFGS: 49 18:25:14 -148.686082 0.136284 BFGS: 50 18:25:14 -148.689021 0.165669 BFGS: 51 18:25:15 -148.691912 0.139682 BFGS: 52 18:25:15 -148.693644 0.083605 BFGS: 53 18:25:15 -148.694790 0.121703 BFGS: 54 18:25:16 -148.695980 0.145263 BFGS: 55 18:25:16 -148.699104 0.259548 BFGS: 56 18:25:16 -148.704285 0.534249 BFGS: 57 18:25:17 -148.706840 0.359673 BFGS: 58 18:25:17 -148.710708 0.274762 BFGS: 59 18:25:18 -148.715534 0.278936 BFGS: 60 18:25:18 -148.723217 0.305059 BFGS: 61 18:25:18 -148.731752 0.259915 BFGS: 62 18:25:19 -148.737920 0.146052 BFGS: 63 18:25:19 -148.741964 0.178519 BFGS: 64 18:25:19 -148.745884 0.168705 BFGS: 65 18:25:20 -148.749928 0.112570 BFGS: 66 18:25:20 -148.752365 0.135059 BFGS: 67 18:25:21 -148.754698 0.123479 BFGS: 68 18:25:21 -148.756300 0.084352 BFGS: 69 18:25:21 -148.757234 0.095403 BFGS: 70 18:25:22 -148.757364 0.087185 BFGS: 71 18:25:22 -148.757144 0.072307 BFGS: 72 18:25:22 -148.758220 0.041086 BFGS: 73 18:25:23 -148.758286 0.047843 BFGS: 74 18:25:23 -148.758725 0.049981 BFGS: 75 18:25:24 -148.759052 0.058484 BFGS: 76 18:25:24 -148.759384 0.047359 BFGS: 77 18:25:24 -148.759639 0.054293 BFGS: 78 18:25:25 -148.759824 0.038907 BFGS: 79 18:25:25 -148.759966 0.040117 BFGS: 80 18:25:25 -148.759916 0.031730 BFGS: 81 18:25:26 -148.759478 0.033782 BFGS: 82 18:25:26 -148.760862 0.022961 BFGS: 83 18:25:26 -148.759597 0.020983 BFGS: 84 18:25:27 -148.760157 0.019215 BFGS: 85 18:25:27 -148.760195 0.022010 BFGS: 86 18:25:28 -148.760409 0.018417 BFGS: 87 18:25:28 -148.760257 0.014045 BFGS: 88 18:25:28 -148.760468 0.010846 BFGS: 89 18:25:29 -148.761073 0.020590 BFGS: 90 18:25:29 -148.760335 0.024977 BFGS: 91 18:25:30 -148.760351 0.013198 BFGS: 92 18:25:30 -148.760595 0.020500 BFGS: 93 18:25:30 -148.760611 0.018641 BFGS: 94 18:25:31 -148.760582 0.022255 BFGS: 95 18:25:31 -148.761349 0.019469 BFGS: 96 18:25:31 -148.761177 0.008783 BFGS: 97 18:25:32 -148.760646 0.017151 BFGS: 98 18:25:32 -148.761182 0.010004 BFGS: 99 18:25:33 -148.760645 0.018092 BFGS: 100 18:25:33 -148.760659 0.016542 BFGS: 101 18:25:33 -148.761394 0.018350 BFGS: 102 18:25:33 -148.761206 0.011026 BFGS: 103 18:25:34 -148.761208 0.011497 BFGS: 104 18:25:34 -148.760665 0.078417 BFGS: 105 18:25:34 -148.758508 0.067556 BFGS: 106 18:25:35 -148.760669 0.015505 BFGS: 107 18:25:35 -148.760684 0.013093 BFGS: 108 18:25:36 -148.760688 0.010952 BFGS: 109 18:25:36 -148.761405 0.024825 BFGS: 110 18:25:36 -148.761224 0.013796 BFGS: 111 18:25:37 -148.760693 0.012074 BFGS: 112 18:25:37 -148.761230 0.011020 BFGS: 113 18:25:38 -148.760698 0.010658 BFGS: 114 18:25:38 -148.760705 0.010955 BFGS: 115 18:25:39 -148.761240 0.009977 BFGS: 116 18:25:39 -148.761243 0.009581 BFGS: 117 18:25:39 -148.761243 0.009701 BFGS: 118 18:25:40 -148.760708 0.011808 BFGS: 119 18:25:40 -148.760706 0.011714 BFGS: 120 18:25:41 -148.761235 0.009128 BFGS: 121 18:25:41 -148.761236 0.008648 BFGS: 122 18:25:42 -148.760707 0.013817 BFGS: 123 18:25:42 -148.761241 0.007206 BFGS: 124 18:25:43 -148.761244 0.006518 BFGS: 125 18:25:43 -148.761246 0.006044 BFGS: 126 18:25:44 -148.760714 0.015486 BFGS: 127 18:25:44 -148.761247 0.005615 BFGS: 128 18:25:44 -148.761246 0.005705 BFGS: 129 18:25:45 -148.761246 0.005790 BFGS: 130 18:25:45 -148.760713 0.015265 BFGS: 131 18:25:45 -148.761246 0.005755 BFGS: 132 18:25:46 -148.761246 0.005700 BFGS: 133 18:25:47 -148.761247 0.005623 BFGS: 134 18:25:47 -148.760714 0.015475 BFGS: 135 18:25:48 -148.760714 0.015432 BFGS: 136 18:25:48 -148.761246 0.005860 BFGS: 137 18:25:49 -148.761247 0.005755 BFGS: 138 18:25:49 -148.760714 0.015439 BFGS: 139 18:25:49 -148.761247 0.005711 BFGS: 140 18:25:50 -148.761247 0.005697 BFGS: 141 18:25:50 -148.760714 0.015486 BFGS: 142 18:25:51 -148.760714 0.015391 BFGS: 143 18:25:51 -148.761246 0.006009 BFGS: 144 18:25:51 -148.761247 0.005830 BFGS: 145 18:25:52 -148.760714 0.015513 BFGS: 146 18:25:52 -148.761247 0.005730 BFGS: 147 18:25:53 -148.760714 0.015372 BFGS: 148 18:25:53 -148.761247 0.005714 BFGS: 149 18:25:54 -148.761247 0.005707 BFGS: 150 18:25:54 -148.760714 0.015562 BFGS: 151 18:25:55 -148.760714 0.015423 BFGS: 152 18:25:56 -148.761247 0.005929 BFGS: 153 18:25:56 -148.761247 0.005761 BFGS: 154 18:25:57 -148.760713 0.015575 BFGS: 155 18:25:57 -148.760714 0.015394 BFGS: 156 18:25:58 -148.761247 0.006020 BFGS: 157 18:25:58 -148.761247 0.005814 BFGS: 158 18:25:58 -148.760713 0.015586 BFGS: 159 18:25:59 -148.760714 0.015364 BFGS: 160 18:25:59 -148.761247 0.006117 BFGS: 161 18:26:00 -148.761247 0.005869 BFGS: 162 18:26:00 -148.760713 0.015595 BFGS: 163 18:26:01 -148.761247 0.005721 BFGS: 164 18:26:01 -148.760714 0.015403 BFGS: 165 18:26:01 -148.760714 0.015355 BFGS: 166 18:26:01 -148.761246 0.006310 BFGS: 167 18:26:02 -148.761247 0.005958 BFGS: 168 18:26:02 -148.760713 0.015634 BFGS: 169 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9730 19:08:37 -148.760600 0.032138 BFGS: 9731 19:08:37 -148.760709 0.017818 BFGS: 9732 19:08:37 -148.761417 0.024671 BFGS: 9733 19:08:37 -148.761435 0.016708 BFGS: 9734 19:08:37 -148.760600 0.032139 BFGS: 9735 19:08:37 -148.760709 0.017818 BFGS: 9736 19:08:38 -148.761417 0.024671 BFGS: 9737 19:08:38 -148.761435 0.016708 BFGS: 9738 19:08:38 -148.760600 0.032139 BFGS: 9739 19:08:38 -148.760709 0.017818 BFGS: 9740 19:08:38 -148.761417 0.024671 BFGS: 9741 19:08:38 -148.761435 0.016708 BFGS: 9742 19:08:38 -148.760600 0.032139 BFGS: 9743 19:08:38 -148.760709 0.017818 BFGS: 9744 19:08:39 -148.761417 0.024671 BFGS: 9745 19:08:39 -148.761435 0.016708 BFGS: 9746 19:08:39 -148.760600 0.032139 BFGS: 9747 19:08:39 -148.760709 0.017818 BFGS: 9748 19:08:39 -148.761417 0.024671 BFGS: 9749 19:08:39 -148.761435 0.016708 BFGS: 9750 19:08:39 -148.760600 0.032139 BFGS: 9751 19:08:40 -148.760709 0.017818 BFGS: 9752 19:08:40 -148.761417 0.024671 BFGS: 9753 19:08:40 -148.761435 0.016708 BFGS: 9754 19:08:40 -148.760600 0.032139 BFGS: 9755 19:08:40 -148.760709 0.017818 BFGS: 9756 19:08:40 -148.761417 0.024671 BFGS: 9757 19:08:40 -148.761435 0.016708 BFGS: 9758 19:08:40 -148.760600 0.032139 BFGS: 9759 19:08:40 -148.760709 0.017818 BFGS: 9760 19:08:40 -148.761417 0.024671 BFGS: 9761 19:08:40 -148.761435 0.016708 BFGS: 9762 19:08:40 -148.760600 0.032139 BFGS: 9763 19:08:40 -148.760709 0.017818 BFGS: 9764 19:08:40 -148.761417 0.024671 BFGS: 9765 19:08:40 -148.761435 0.016708 BFGS: 9766 19:08:40 -148.760600 0.032139 BFGS: 9767 19:08:40 -148.760709 0.017818 BFGS: 9768 19:08:40 -148.761417 0.024671 BFGS: 9769 19:08:40 -148.761435 0.016708 BFGS: 9770 19:08:41 -148.760600 0.032139 BFGS: 9771 19:08:41 -148.760709 0.017818 BFGS: 9772 19:08:41 -148.761417 0.024671 BFGS: 9773 19:08:41 -148.761435 0.016708 BFGS: 9774 19:08:41 -148.760600 0.032139 BFGS: 9775 19:08:41 -148.760709 0.017818 BFGS: 9776 19:08:41 -148.761417 0.024671 BFGS: 9777 19:08:41 -148.761435 0.016708 BFGS: 9778 19:08:41 -148.760600 0.032139 BFGS: 9779 19:08:41 -148.760709 0.017818 BFGS: 9780 19:08:42 -148.761417 0.024671 BFGS: 9781 19:08:42 -148.761435 0.016708 BFGS: 9782 19:08:42 -148.760600 0.032138 BFGS: 9783 19:08:42 -148.760709 0.017818 BFGS: 9784 19:08:42 -148.761417 0.024671 BFGS: 9785 19:08:43 -148.761435 0.016708 BFGS: 9786 19:08:43 -148.760600 0.032139 BFGS: 9787 19:08:43 -148.760709 0.017818 BFGS: 9788 19:08:43 -148.761417 0.024671 BFGS: 9789 19:08:43 -148.761435 0.016708 BFGS: 9790 19:08:43 -148.760600 0.032138 BFGS: 9791 19:08:44 -148.760709 0.017818 BFGS: 9792 19:08:44 -148.761417 0.024671 BFGS: 9793 19:08:44 -148.761435 0.016708 BFGS: 9794 19:08:44 -148.760600 0.032139 BFGS: 9795 19:08:44 -148.760709 0.017818 BFGS: 9796 19:08:44 -148.761417 0.024671 BFGS: 9797 19:08:45 -148.761435 0.016708 BFGS: 9798 19:08:45 -148.760600 0.032138 BFGS: 9799 19:08:45 -148.760709 0.017818 BFGS: 9800 19:08:45 -148.761417 0.024671 BFGS: 9801 19:08:46 -148.761435 0.016708 BFGS: 9802 19:08:46 -148.760600 0.032139 BFGS: 9803 19:08:46 -148.760709 0.017818 BFGS: 9804 19:08:46 -148.761417 0.024671 BFGS: 9805 19:08:46 -148.761435 0.016708 BFGS: 9806 19:08:46 -148.760600 0.032139 BFGS: 9807 19:08:47 -148.760709 0.017818 BFGS: 9808 19:08:47 -148.761417 0.024671 BFGS: 9809 19:08:47 -148.761435 0.016708 BFGS: 9810 19:08:47 -148.760600 0.032139 BFGS: 9811 19:08:47 -148.760709 0.017818 BFGS: 9812 19:08:47 -148.761417 0.024671 BFGS: 9813 19:08:48 -148.761435 0.016708 BFGS: 9814 19:08:48 -148.760600 0.032139 BFGS: 9815 19:08:48 -148.760709 0.017818 BFGS: 9816 19:08:48 -148.761417 0.024671 BFGS: 9817 19:08:48 -148.761435 0.016708 BFGS: 9818 19:08:48 -148.760600 0.032139 BFGS: 9819 19:08:48 -148.760709 0.017818 BFGS: 9820 19:08:49 -148.761417 0.024671 BFGS: 9821 19:08:49 -148.761435 0.016708 BFGS: 9822 19:08:49 -148.760600 0.032139 BFGS: 9823 19:08:49 -148.760709 0.017818 BFGS: 9824 19:08:49 -148.761417 0.024671 BFGS: 9825 19:08:49 -148.761435 0.016708 BFGS: 9826 19:08:50 -148.760600 0.032138 BFGS: 9827 19:08:50 -148.760709 0.017818 BFGS: 9828 19:08:50 -148.761417 0.024671 BFGS: 9829 19:08:50 -148.761435 0.016708 BFGS: 9830 19:08:50 -148.760600 0.032138 BFGS: 9831 19:08:50 -148.760709 0.017818 BFGS: 9832 19:08:50 -148.761417 0.024671 BFGS: 9833 19:08:51 -148.761435 0.016708 BFGS: 9834 19:08:51 -148.760600 0.032139 BFGS: 9835 19:08:51 -148.760709 0.017818 BFGS: 9836 19:08:51 -148.761417 0.024671 BFGS: 9837 19:08:51 -148.761434 0.016708 BFGS: 9838 19:08:52 -148.760600 0.032138 BFGS: 9839 19:08:52 -148.760709 0.017818 BFGS: 9840 19:08:52 -148.761417 0.024671 BFGS: 9841 19:08:52 -148.761435 0.016708 BFGS: 9842 19:08:53 -148.760600 0.032139 BFGS: 9843 19:08:53 -148.760709 0.017818 BFGS: 9844 19:08:53 -148.761417 0.024671 BFGS: 9845 19:08:53 -148.761435 0.016708 BFGS: 9846 19:08:53 -148.760600 0.032138 BFGS: 9847 19:08:54 -148.760709 0.017818 BFGS: 9848 19:08:54 -148.761417 0.024671 BFGS: 9849 19:08:54 -148.761435 0.016708 BFGS: 9850 19:08:54 -148.760600 0.032139 BFGS: 9851 19:08:54 -148.760709 0.017818 BFGS: 9852 19:08:54 -148.761417 0.024671 BFGS: 9853 19:08:55 -148.761435 0.016708 BFGS: 9854 19:08:55 -148.760600 0.032139 BFGS: 9855 19:08:55 -148.760709 0.017818 BFGS: 9856 19:08:55 -148.761417 0.024671 BFGS: 9857 19:08:55 -148.761435 0.016708 BFGS: 9858 19:08:55 -148.760600 0.032138 BFGS: 9859 19:08:56 -148.760709 0.017818 BFGS: 9860 19:08:56 -148.761417 0.024671 BFGS: 9861 19:08:56 -148.761435 0.016708 BFGS: 9862 19:08:56 -148.760600 0.032139 BFGS: 9863 19:08:57 -148.760709 0.017818 BFGS: 9864 19:08:57 -148.761417 0.024671 BFGS: 9865 19:08:57 -148.761435 0.016708 BFGS: 9866 19:08:57 -148.760600 0.032139 BFGS: 9867 19:08:57 -148.760709 0.017818 BFGS: 9868 19:08:57 -148.761417 0.024671 BFGS: 9869 19:08:57 -148.761435 0.016708 BFGS: 9870 19:08:57 -148.760600 0.032139 BFGS: 9871 19:08:58 -148.760709 0.017818 BFGS: 9872 19:08:58 -148.761417 0.024671 BFGS: 9873 19:08:58 -148.761435 0.016708 BFGS: 9874 19:08:58 -148.760600 0.032139 BFGS: 9875 19:08:58 -148.760709 0.017818 BFGS: 9876 19:08:58 -148.761417 0.024671 BFGS: 9877 19:08:59 -148.761435 0.016708 BFGS: 9878 19:08:59 -148.760600 0.032139 BFGS: 9879 19:08:59 -148.760709 0.017818 BFGS: 9880 19:08:59 -148.761417 0.024671 BFGS: 9881 19:08:59 -148.761435 0.016708 BFGS: 9882 19:08:59 -148.760600 0.032139 BFGS: 9883 19:09:00 -148.760709 0.017818 BFGS: 9884 19:09:00 -148.761417 0.024671 BFGS: 9885 19:09:00 -148.761435 0.016708 BFGS: 9886 19:09:00 -148.760600 0.032139 BFGS: 9887 19:09:00 -148.760709 0.017818 BFGS: 9888 19:09:01 -148.761417 0.024671 BFGS: 9889 19:09:01 -148.761435 0.016708 BFGS: 9890 19:09:01 -148.760600 0.032139 BFGS: 9891 19:09:01 -148.760709 0.017818 BFGS: 9892 19:09:01 -148.761417 0.024671 BFGS: 9893 19:09:02 -148.761435 0.016708 BFGS: 9894 19:09:02 -148.760600 0.032139 BFGS: 9895 19:09:02 -148.760709 0.017818 BFGS: 9896 19:09:02 -148.761417 0.024671 BFGS: 9897 19:09:03 -148.761435 0.016708 BFGS: 9898 19:09:03 -148.760600 0.032139 BFGS: 9899 19:09:03 -148.760709 0.017818 BFGS: 9900 19:09:03 -148.761417 0.024671 BFGS: 9901 19:09:04 -148.761435 0.016708 BFGS: 9902 19:09:04 -148.760600 0.032138 BFGS: 9903 19:09:04 -148.760709 0.017818 BFGS: 9904 19:09:04 -148.761417 0.024671 BFGS: 9905 19:09:05 -148.761435 0.016708 BFGS: 9906 19:09:05 -148.760600 0.032139 BFGS: 9907 19:09:05 -148.760709 0.017818 BFGS: 9908 19:09:05 -148.761417 0.024671 BFGS: 9909 19:09:05 -148.761435 0.016708 BFGS: 9910 19:09:06 -148.760600 0.032139 BFGS: 9911 19:09:06 -148.760709 0.017818 BFGS: 9912 19:09:06 -148.761417 0.024671 BFGS: 9913 19:09:06 -148.761435 0.016708 BFGS: 9914 19:09:07 -148.760600 0.032139 BFGS: 9915 19:09:07 -148.760709 0.017818 BFGS: 9916 19:09:07 -148.761417 0.024671 BFGS: 9917 19:09:07 -148.761435 0.016708 BFGS: 9918 19:09:08 -148.760600 0.032139 BFGS: 9919 19:09:08 -148.760709 0.017818 BFGS: 9920 19:09:08 -148.761417 0.024671 BFGS: 9921 19:09:08 -148.761435 0.016708 BFGS: 9922 19:09:08 -148.760600 0.032139 BFGS: 9923 19:09:08 -148.760709 0.017818 BFGS: 9924 19:09:08 -148.761417 0.024671 BFGS: 9925 19:09:09 -148.761435 0.016708 BFGS: 9926 19:09:09 -148.760600 0.032139 BFGS: 9927 19:09:09 -148.760709 0.017818 BFGS: 9928 19:09:09 -148.761417 0.024671 BFGS: 9929 19:09:09 -148.761434 0.016708 BFGS: 9930 19:09:10 -148.760600 0.032138 BFGS: 9931 19:09:10 -148.760709 0.017818 BFGS: 9932 19:09:10 -148.761417 0.024671 BFGS: 9933 19:09:10 -148.761434 0.016708 BFGS: 9934 19:09:11 -148.760600 0.032140 BFGS: 9935 19:09:11 -148.760709 0.017818 BFGS: 9936 19:09:11 -148.761417 0.024671 BFGS: 9937 19:09:11 -148.761435 0.016708 BFGS: 9938 19:09:11 -148.760600 0.032139 BFGS: 9939 19:09:11 -148.760709 0.017818 BFGS: 9940 19:09:12 -148.761417 0.024671 BFGS: 9941 19:09:12 -148.761435 0.016708 BFGS: 9942 19:09:12 -148.760600 0.032139 BFGS: 9943 19:09:12 -148.760709 0.017818 BFGS: 9944 19:09:13 -148.761417 0.024671 BFGS: 9945 19:09:13 -148.761435 0.016708 BFGS: 9946 19:09:13 -148.760600 0.032139 BFGS: 9947 19:09:13 -148.760709 0.017818 BFGS: 9948 19:09:14 -148.761417 0.024671 BFGS: 9949 19:09:14 -148.761435 0.016708 BFGS: 9950 19:09:14 -148.760600 0.032138 BFGS: 9951 19:09:14 -148.760709 0.017818 BFGS: 9952 19:09:14 -148.761417 0.024671 BFGS: 9953 19:09:14 -148.761435 0.016708 BFGS: 9954 19:09:14 -148.760600 0.032139 BFGS: 9955 19:09:14 -148.760709 0.017818 BFGS: 9956 19:09:14 -148.761417 0.024671 BFGS: 9957 19:09:14 -148.761434 0.016708 BFGS: 9958 19:09:14 -148.760600 0.032138 BFGS: 9959 19:09:14 -148.760709 0.017818 BFGS: 9960 19:09:14 -148.761417 0.024671 BFGS: 9961 19:09:14 -148.761435 0.016708 BFGS: 9962 19:09:14 -148.760600 0.032139 BFGS: 9963 19:09:14 -148.760709 0.017818 BFGS: 9964 19:09:14 -148.761417 0.024671 BFGS: 9965 19:09:15 -148.761435 0.016708 BFGS: 9966 19:09:15 -148.760600 0.032139 BFGS: 9967 19:09:15 -148.760709 0.017818 BFGS: 9968 19:09:15 -148.761417 0.024671 BFGS: 9969 19:09:15 -148.761434 0.016708 BFGS: 9970 19:09:15 -148.760600 0.032138 BFGS: 9971 19:09:15 -148.760709 0.017818 BFGS: 9972 19:09:15 -148.761417 0.024671 BFGS: 9973 19:09:15 -148.761435 0.016708 BFGS: 9974 19:09:15 -148.760600 0.032139 BFGS: 9975 19:09:15 -148.760709 0.017818 BFGS: 9976 19:09:15 -148.761417 0.024671 BFGS: 9977 19:09:15 -148.761435 0.016708 BFGS: 9978 19:09:15 -148.760600 0.032139 BFGS: 9979 19:09:15 -148.760709 0.017818 BFGS: 9980 19:09:15 -148.761417 0.024671 BFGS: 9981 19:09:15 -148.761435 0.016708 BFGS: 9982 19:09:15 -148.760600 0.032139 BFGS: 9983 19:09:15 -148.760709 0.017818 BFGS: 9984 19:09:15 -148.761417 0.024671 BFGS: 9985 19:09:16 -148.761435 0.016708 BFGS: 9986 19:09:16 -148.760600 0.032139 BFGS: 9987 19:09:16 -148.760709 0.017818 BFGS: 9988 19:09:16 -148.761417 0.024671 BFGS: 9989 19:09:16 -148.761435 0.016708 BFGS: 9990 19:09:16 -148.760600 0.032139 BFGS: 9991 19:09:16 -148.760709 0.017818 BFGS: 9992 19:09:16 -148.761417 0.024671 BFGS: 9993 19:09:16 -148.761435 0.016708 BFGS: 9994 19:09:16 -148.760600 0.032139 BFGS: 9995 19:09:16 -148.760709 0.017818 BFGS: 9996 19:09:16 -148.761417 0.024671 BFGS: 9997 19:09:16 -148.761435 0.016708 BFGS: 9998 19:09:16 -148.760600 0.032139 BFGS: 9999 19:09:16 -148.760709 0.017818 BFGS: 10000 19:09:16 -148.761417 0.024671 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0199163928040679 eV/Angstrom Maximum stress component: 0.0001704446388756865 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 = [[0.96755049 0.23519647 0.49057914] [0.03244951 0.76480353 0.50942086] [0.88489842 0.41131117 0.88608742] [0.11510158 0.58868883 0.11391258] [0.83362069 0.92537292 0.03826845] [0.16637931 0.07462708 0.96173155] [0.71995507 0.10744979 0.34582073] [0.28004493 0.89255021 0.65417927] [0.64145092 0.6000391 0.4524766 ] [0.35854908 0.3999609 0.5475234 ] [0.60904741 0.92884791 0.78462428] [0.39095259 0.07115209 0.21537572] [0.53422402 0.39971555 0.85913235] [0.46577598 0.60028445 0.14086765] [0.86640079 0.75598733 0.81882183] [0.13359921 0.24401267 0.18117817] [0.87400551 0.76704477 0.32395735] [0.12599449 0.23295523 0.67604265] [0.64854615 0.26610494 0.59798571] [0.35145385 0.73389506 0.40201429] [0.63300173 0.24542093 0.09605431] [0.36699827 0.75457907 0.90394569]] cellpar = Cell([[6.800174676645607, 0.05002813185235208, -0.20102472730108947], [1.3740891131160937, 5.491572778983427, -0.3876273785424423], [2.892749293425961, 1.256825499473588, 5.964435166154307]]) forces = [[ 2.54075433e-05 3.14350564e-05 5.07140632e-05] [-2.54075433e-05 -3.14350564e-05 -5.07140632e-05] [ 3.04584414e-06 3.18631223e-06 1.95883399e-07] [-3.04584414e-06 -3.18631223e-06 -1.95883399e-07] [ 5.53169820e-06 -1.96734906e-05 1.32298300e-05] [-5.53169820e-06 1.96734906e-05 -1.32298300e-05] [-3.24774135e-05 1.85070681e-05 -7.60345061e-06] [ 3.24774135e-05 -1.85070681e-05 7.60345061e-06] [-1.99163928e-02 -1.07621710e-02 8.02085975e-03] [ 1.99163928e-02 1.07621710e-02 -8.02085975e-03] [-5.62676886e-06 5.68187782e-06 -1.05346690e-06] [ 5.62676886e-06 -5.68187782e-06 1.05346690e-06] [ 1.07483984e-04 4.23865487e-05 -2.55986742e-05] [-1.07483984e-04 -4.23865487e-05 2.55986742e-05] [-8.02203954e-05 -7.20064809e-05 2.73123122e-05] [ 8.02203954e-05 7.20064809e-05 -2.73123122e-05] [-1.25856357e-04 1.21272265e-04 -2.51972164e-04] [ 1.25856357e-04 -1.21272265e-04 2.51972164e-04] [ 1.26099236e-04 -7.81634285e-05 -4.28385845e-05] [-1.26099236e-04 7.81634285e-05 4.28385845e-05] [-1.02888785e-05 6.00387258e-05 3.29591745e-05] [ 1.02888785e-05 -6.00387258e-05 -3.29591745e-05]] stress = [ 1.70444639e-04 4.78813689e-05 2.34075173e-05 -3.16711455e-05 -6.31329107e-05 9.01628851e-05] energy per atom = -6.693739760025995 =============================================== 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