element(s): ['U'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.9646', '2.0039128', '1.7224921', '0.10635238'] Parameter values for parameter set 1: ['3.38', '1.7635799', '1.6884024', '0.14768057'] model name: MEAM_LAMMPS_FernandezPascuet_2014_U__MO_399431830125_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0. 0.10635238 0.25 ]] spacegroup = 63 cell = [[2.9646, 0, 0], [0, 5.9408, 0], [0, 0, 5.1065]] ========================================= Step Time Energy fmax BFGS: 0 09:41:56 -21.610754 1.296666 BFGS: 1 09:41:56 -21.642916 1.286427 BFGS: 2 09:41:56 -21.730306 1.208501 BFGS: 3 09:41:56 -21.795867 1.091380 BFGS: 4 09:41:56 -21.841536 0.911610 BFGS: 5 09:41:56 -21.869381 0.950467 BFGS: 6 09:41:56 -21.882609 1.019961 BFGS: 7 09:41:56 -21.889767 0.938210 BFGS: 8 09:41:56 -21.903194 0.677659 BFGS: 9 09:41:56 -21.923564 0.293767 BFGS: 10 09:41:56 -21.915049 0.083965 BFGS: 11 09:41:56 -21.901654 0.118678 BFGS: 12 09:41:56 -21.866395 0.439608 BFGS: 13 09:41:56 -21.876841 0.178503 BFGS: 14 09:41:56 -21.866098 0.189973 BFGS: 15 09:41:56 -21.854044 0.334336 BFGS: 16 09:41:56 -21.848180 0.262680 BFGS: 17 09:41:56 -21.840415 0.271147 BFGS: 18 09:41:56 -21.814217 0.392720 BFGS: 19 09:41:56 -21.833474 0.182812 BFGS: 20 09:41:56 -21.828393 0.143666 BFGS: 21 09:41:56 -21.823282 0.077071 BFGS: 22 09:41:56 -21.818334 0.110567 BFGS: 23 09:41:56 -21.813545 0.115749 BFGS: 24 09:41:56 -21.807403 0.157350 BFGS: 25 09:41:56 -21.806013 0.072019 BFGS: 26 09:41:56 -21.802335 0.055459 BFGS: 27 09:41:56 -21.798006 0.086527 BFGS: 28 09:41:56 -21.795255 0.040215 BFGS: 29 09:41:56 -21.792044 0.034752 BFGS: 30 09:41:56 -21.788448 0.063630 BFGS: 31 09:41:56 -21.785865 0.046853 BFGS: 32 09:41:56 -21.783131 0.039234 BFGS: 33 09:41:56 -21.779855 0.078179 BFGS: 34 09:41:56 -21.777901 0.044577 BFGS: 35 09:41:56 -21.775581 0.034121 BFGS: 36 09:41:56 -21.773104 0.053543 BFGS: 37 09:41:56 -21.771087 0.038561 BFGS: 38 09:41:56 -21.769053 0.031964 BFGS: 39 09:41:56 -21.766359 0.091166 BFGS: 40 09:41:56 -21.765125 0.038166 BFGS: 41 09:41:56 -21.763375 0.026460 BFGS: 42 09:41:56 -21.761618 0.029124 BFGS: 43 09:41:56 -21.759937 0.031067 BFGS: 44 09:41:57 -21.758341 0.029691 BFGS: 45 09:41:57 -21.741403 0.415641 BFGS: 46 09:41:57 -21.755290 0.035766 BFGS: 47 09:41:57 -21.753949 0.017465 BFGS: 48 09:41:57 -21.752604 0.000675 BFGS: 49 09:41:57 -21.751260 0.017747 BFGS: 50 09:41:57 -21.749917 0.035029 BFGS: 51 09:41:57 -21.740686 0.503631 BFGS: 52 09:41:57 -21.747228 0.070301 BFGS: 53 09:41:57 -21.745890 0.087116 BFGS: 54 09:41:57 -21.744539 0.099749 BFGS: 55 09:41:57 -21.743216 0.120735 BFGS: 56 09:41:57 -21.741882 0.137492 BFGS: 57 09:41:57 -21.740533 0.149879 BFGS: 58 09:41:57 -21.739217 0.171297 BFGS: 59 09:41:57 -21.737887 0.187915 BFGS: 60 09:41:57 -21.736546 0.199966 BFGS: 61 09:41:57 -21.735233 0.221463 BFGS: 62 09:41:57 -21.733909 0.238004 BFGS: 63 09:41:57 -21.732569 0.249189 BFGS: 64 09:41:57 -21.731266 0.271432 BFGS: 65 09:41:57 -21.729948 0.287831 BFGS: 66 09:41:57 -21.728622 0.299897 BFGS: 67 09:41:57 -21.727316 0.321139 BFGS: 68 09:41:57 -21.726003 0.337581 BFGS: 69 09:41:57 -21.724659 0.346753 BFGS: 70 09:41:57 -21.723381 0.370868 BFGS: 71 09:41:57 -21.722075 0.387002 BFGS: 72 09:41:57 -21.720768 0.400119 BFGS: 73 09:41:57 -21.719466 0.420099 BFGS: 74 09:41:57 -21.718163 0.436669 BFGS: 75 09:41:57 -21.693243 0.909744 BFGS: 76 09:41:57 -21.715563 0.470188 BFGS: 77 09:41:57 -21.714269 0.485786 BFGS: 78 09:41:57 -21.712976 0.500128 BFGS: 79 09:41:57 -21.711683 0.518425 BFGS: 80 09:41:57 -21.710389 0.535581 BFGS: 81 09:41:57 -21.709099 0.551857 BFGS: 82 09:41:57 -21.707771 0.559223 BFGS: 83 09:41:57 -21.706523 0.585107 BFGS: 84 09:41:57 -21.705239 0.600949 BFGS: 85 09:41:57 -21.703955 0.614176 BFGS: 86 09:41:57 -21.702674 0.633906 BFGS: 87 09:41:57 -21.701394 0.650450 BFGS: 88 09:41:57 -21.699609 0.640230 BFGS: 89 09:41:57 -21.698838 0.683725 BFGS: 90 09:41:57 -21.697566 0.699345 BFGS: 91 09:41:57 -21.696294 0.714298 BFGS: 92 09:41:57 -21.695021 0.732336 BFGS: 93 09:41:57 -21.693749 0.749448 BFGS: 94 09:41:57 -21.692481 0.765181 BFGS: 95 09:41:57 -21.691214 0.778577 BFGS: 96 09:41:57 -21.689948 0.798079 BFGS: 97 09:41:57 -21.688684 0.814629 BFGS: 98 09:41:57 -21.687388 0.821563 BFGS: 99 09:41:57 -21.686162 0.847405 BFGS: 100 09:41:57 -21.684905 0.863226 BFGS: 101 09:41:57 -21.683647 0.876755 BFGS: 102 09:41:57 -21.682392 0.896277 BFGS: 103 09:41:57 -21.681137 0.912774 BFGS: 104 09:41:57 -21.678639 0.887391 BFGS: 105 09:41:57 -21.678633 0.946095 BFGS: 106 09:41:57 -21.677386 0.961590 BFGS: 107 09:41:57 -21.676139 0.976551 BFGS: 108 09:41:57 -21.674892 0.994357 BFGS: 109 09:41:57 -21.673645 1.011462 BFGS: 110 09:41:57 -21.672401 1.027687 BFGS: 111 09:41:57 -21.643830 0.980866 BFGS: 112 09:41:57 -21.669915 1.060571 BFGS: 113 09:41:57 -21.668677 1.075646 BFGS: 114 09:41:57 -21.667440 1.089460 BFGS: 115 09:41:57 -21.666202 1.107674 BFGS: 116 09:41:57 -21.664965 1.124820 BFGS: 117 09:41:57 -21.663733 1.141088 BFGS: 118 09:41:57 -21.661012 1.108463 BFGS: 119 09:41:57 -21.661278 1.173407 BFGS: 120 09:41:57 -21.660053 1.189183 BFGS: 121 09:41:57 -21.658827 1.204634 BFGS: 122 09:41:57 -21.657601 1.222418 BFGS: 123 09:41:57 -21.656375 1.239543 BFGS: 124 09:41:57 -21.655153 1.255255 BFGS: 125 09:41:57 -21.653917 1.262997 BFGS: 126 09:41:57 -21.652711 1.287759 BFGS: 127 09:41:57 -21.651494 1.303430 BFGS: 128 09:41:57 -21.650270 1.313553 BFGS: 129 09:41:57 -21.649062 1.336040 BFGS: 130 09:41:57 -21.647849 1.352075 BFGS: 131 09:41:57 -21.646624 1.362334 BFGS: 132 09:41:57 -21.645426 1.385170 BFGS: 133 09:41:57 -21.644218 1.401152 BFGS: 134 09:41:57 -21.643008 1.414444 BFGS: 135 09:41:57 -21.641803 1.434233 BFGS: 136 09:41:57 -21.640598 1.450463 BFGS: 137 09:41:57 -21.639313 1.454335 BFGS: 138 09:41:57 -21.638191 1.483483 BFGS: 139 09:41:57 -21.636991 1.498982 BFGS: 140 09:41:57 -21.635793 1.513219 BFGS: 141 09:41:57 -21.634593 1.531556 BFGS: 142 09:41:57 -21.633396 1.548156 BFGS: 143 09:41:57 -21.632201 1.559945 BFGS: 144 09:41:57 -21.631007 1.579759 BFGS: 145 09:41:57 -21.629814 1.595970 BFGS: 146 09:41:57 -21.628578 1.599388 BFGS: 147 09:41:58 -21.627432 1.628478 BFGS: 148 09:41:58 -21.626245 1.643839 BFGS: 149 09:41:58 -21.625059 1.657278 BFGS: 150 09:41:58 -21.623872 1.676506 BFGS: 151 09:41:58 -21.622688 1.692985 BFGS: 152 09:41:58 -21.621482 1.700322 BFGS: 153 09:41:58 -21.620323 1.725621 BFGS: 154 09:41:58 -21.619144 1.741254 BFGS: 155 09:41:58 -21.617965 1.754684 BFGS: 156 09:41:58 -21.616787 1.774103 BFGS: 157 09:41:58 -21.615611 1.790418 BFGS: 158 09:41:58 -21.611613 1.736686 BFGS: 159 09:41:58 -21.613262 1.823488 BFGS: 160 09:41:58 -21.612092 1.838782 BFGS: 161 09:41:58 -21.610922 1.853660 BFGS: 162 09:41:58 -21.609752 1.871275 BFGS: 163 09:41:58 -21.608582 1.888291 BFGS: 164 09:41:58 -21.607415 1.904071 BFGS: 165 09:41:58 -21.575994 1.582217 BFGS: 166 09:41:58 -21.605082 1.936100 BFGS: 167 09:41:58 -21.603920 1.950398 BFGS: 168 09:41:58 -21.602757 1.963652 BFGS: 169 09:41:58 -21.601594 1.981737 BFGS: 170 09:41:58 -21.600432 1.998337 BFGS: 171 09:41:58 -21.599272 2.013579 BFGS: 172 09:41:58 -21.598107 2.021222 BFGS: 173 09:41:58 -21.596954 2.045287 BFGS: 174 09:41:58 -21.595798 2.060332 BFGS: 175 09:41:58 -21.594640 2.070294 BFGS: 176 09:41:58 -21.593486 2.092097 BFGS: 177 09:41:58 -21.592332 2.107381 BFGS: 178 09:41:58 -21.591164 2.112218 BFGS: 179 09:41:58 -21.590026 2.139197 BFGS: 180 09:41:58 -21.588875 2.153935 BFGS: 181 09:41:58 -21.587725 2.165454 BFGS: 182 09:41:58 -21.586576 2.185495 BFGS: 183 09:41:58 -21.585427 2.201112 BFGS: 184 09:41:58 -21.583016 2.136360 BFGS: 185 09:41:58 -21.583133 2.232961 BFGS: 186 09:41:58 -21.581989 2.247020 BFGS: 187 09:41:58 -21.580845 2.260492 BFGS: 188 09:41:58 -21.579701 2.278126 BFGS: 189 09:41:58 -21.578558 2.294820 BFGS: 190 09:41:58 -21.577415 2.310859 BFGS: 191 09:41:58 -21.576276 2.320583 BFGS: 192 09:41:58 -21.575137 2.340483 BFGS: 193 09:41:58 -21.573998 2.356152 BFGS: 194 09:41:58 -21.572828 2.355768 BFGS: 195 09:41:58 -21.571723 2.387597 BFGS: 196 09:41:58 -21.570588 2.401943 BFGS: 197 09:41:58 -21.569454 2.414062 BFGS: 198 09:41:58 -21.568320 2.433111 BFGS: 199 09:41:58 -21.567186 2.448906 BFGS: 200 09:41:58 -21.566052 2.457135 BFGS: 201 09:41:58 -21.564923 2.479650 BFGS: 202 09:41:58 -21.563794 2.494619 BFGS: 203 09:41:58 -21.562655 2.499879 BFGS: 204 09:41:58 -21.561536 2.525987 BFGS: 205 09:41:58 -21.560409 2.540499 BFGS: 206 09:41:58 -21.559283 2.551006 BFGS: 207 09:41:58 -21.558157 2.571604 BFGS: 208 09:41:58 -21.557033 2.586827 BFGS: 209 09:41:58 -21.555578 2.555622 BFGS: 210 09:41:58 -21.554786 2.618211 BFGS: 211 09:41:58 -21.553665 2.632012 BFGS: 212 09:41:58 -21.552545 2.644978 BFGS: 213 09:41:58 -21.551425 2.662694 BFGS: 214 09:41:58 -21.550305 2.679059 BFGS: 215 09:41:58 -21.549187 2.694307 BFGS: 216 09:41:58 -21.514636 2.273506 BFGS: 217 09:41:58 -21.546952 2.725387 BFGS: 218 09:41:58 -21.545839 2.738968 BFGS: 219 09:41:58 -21.544725 2.751443 BFGS: 220 09:41:58 -21.543611 2.769269 BFGS: 221 09:41:58 -21.542497 2.785493 BFGS: 222 09:41:58 -21.541386 2.800280 BFGS: 223 09:41:58 -21.540259 2.802030 BFGS: 224 09:41:58 -21.539165 2.830975 BFGS: 225 09:41:58 -21.538056 2.845134 BFGS: 226 09:41:58 -21.536948 2.856028 BFGS: 227 09:41:58 -21.535841 2.875846 BFGS: 228 09:41:58 -21.534734 2.891101 BFGS: 229 09:41:58 -21.533485 2.872437 BFGS: 230 09:41:58 -21.532523 2.921965 BFGS: 231 09:41:58 -21.531421 2.935610 BFGS: 232 09:41:58 -21.530318 2.948062 BFGS: 233 09:41:58 -21.529216 2.965985 BFGS: 234 09:41:58 -21.528114 2.982019 BFGS: 235 09:41:58 -21.527014 2.996130 BFGS: 236 09:41:58 -21.525915 3.006303 BFGS: 237 09:41:58 -21.524816 3.026672 BFGS: 238 09:41:58 -21.523719 3.041688 BFGS: 239 09:41:58 -21.512428 2.791076 BFGS: 240 09:41:58 -21.521525 3.072739 BFGS: 241 09:41:58 -21.520431 3.086042 BFGS: 242 09:41:58 -21.519338 3.098580 BFGS: 243 09:41:58 -21.518244 3.116024 BFGS: 244 09:41:58 -21.517150 3.132286 BFGS: 245 09:41:58 -21.516058 3.147657 BFGS: 246 09:41:58 -21.514962 3.151320 BFGS: 247 09:41:58 -21.513878 3.176761 BFGS: 248 09:41:58 -21.512790 3.191029 BFGS: 249 09:41:58 -21.511700 3.198920 BFGS: 250 09:41:58 -21.510614 3.221554 BFGS: 251 09:41:58 -21.509528 3.235992 BFGS: 252 09:41:58 -21.508435 3.240354 BFGS: 253 09:41:58 -21.507357 3.266453 BFGS: 254 09:41:58 -21.506273 3.280486 BFGS: 255 09:41:58 -21.505190 3.289648 BFGS: 256 09:41:58 -21.504108 3.310754 BFGS: 257 09:41:58 -21.503026 3.325420 BFGS: 258 09:41:58 -21.501874 3.313637 BFGS: 259 09:41:58 -21.500865 3.355913 BFGS: 260 09:41:58 -21.499787 3.369315 BFGS: 261 09:41:58 -21.498710 3.381072 BFGS: 262 09:41:58 -21.497632 3.399236 BFGS: 263 09:41:58 -21.496555 3.414870 BFGS: 264 09:41:58 -21.495480 3.427240 BFGS: 265 09:41:58 -21.494405 3.442292 BFGS: 266 09:41:58 -21.493328 3.450772 BFGS: 267 09:41:58 -21.492257 3.474071 BFGS: 268 09:41:58 -21.491185 3.488089 BFGS: 269 09:41:59 -21.490112 3.495415 BFGS: 270 09:41:59 -21.489043 3.518045 BFGS: 271 09:41:59 -21.487973 3.532332 BFGS: 272 09:41:59 -21.486895 3.535249 BFGS: 273 09:41:59 -21.485836 3.562495 BFGS: 274 09:41:59 -21.484769 3.576254 BFGS: 275 09:41:59 -21.483702 3.585513 BFGS: 276 09:41:59 -21.482636 3.606162 BFGS: 277 09:41:59 -21.481571 3.620771 BFGS: 278 09:41:59 -21.480028 3.568009 BFGS: 279 09:41:59 -21.479443 3.651025 BFGS: 280 09:41:59 -21.478381 3.663956 BFGS: 281 09:41:59 -21.477320 3.676089 BFGS: 282 09:41:59 -21.476259 3.693378 BFGS: 283 09:41:59 -21.475198 3.709394 BFGS: 284 09:41:59 -21.474138 3.724420 BFGS: 285 09:41:59 -21.473073 3.726131 BFGS: 286 09:41:59 -21.472022 3.752846 BFGS: 287 09:41:59 -21.470966 3.766672 BFGS: 288 09:41:59 -21.469908 3.774332 BFGS: 289 09:41:59 -21.468854 3.796550 BFGS: 290 09:41:59 -21.467799 3.810738 BFGS: 291 09:41:59 -21.466732 3.811105 BFGS: 292 09:41:59 -21.465692 3.840634 BFGS: 293 09:41:59 -21.464641 3.854087 BFGS: 294 09:41:59 -21.463589 3.863785 BFGS: 295 09:41:59 -21.462538 3.883654 BFGS: 296 09:41:59 -21.461488 3.898324 BFGS: 297 09:41:59 -21.460283 3.870833 BFGS: 298 09:41:59 -21.459390 3.928099 BFGS: 299 09:41:59 -21.458344 3.940940 BFGS: 300 09:41:59 -21.457298 3.952558 BFGS: 301 09:41:59 -21.456251 3.970155 BFGS: 302 09:41:59 -21.455205 3.985796 BFGS: 303 09:41:59 -21.454161 3.999474 BFGS: 304 09:41:59 -21.453115 4.005027 BFGS: 305 09:41:59 -21.452075 4.028838 BFGS: 306 09:41:59 -21.451033 4.042705 BFGS: 307 09:41:59 -21.449987 4.046842 BFGS: 308 09:41:59 -21.448951 4.072311 BFGS: 309 09:41:59 -21.447912 4.085934 BFGS: 310 09:41:59 -21.446871 4.093163 BFGS: 311 09:41:59 -21.445834 4.115392 BFGS: 312 09:41:59 -21.444797 4.129394 BFGS: 313 09:41:59 -21.443746 4.128575 BFGS: 314 09:41:59 -21.442724 4.158952 BFGS: 315 09:41:59 -21.441689 4.172159 BFGS: 316 09:41:59 -21.440655 4.181626 BFGS: 317 09:41:59 -21.439621 4.201368 BFGS: 318 09:41:59 -21.438588 4.215911 BFGS: 319 09:41:59 -21.437481 4.198475 BFGS: 320 09:41:59 -21.436524 4.245262 BFGS: 321 09:41:59 -21.435494 4.257991 BFGS: 322 09:41:59 -21.434465 4.268990 BFGS: 323 09:41:59 -21.433435 4.286935 BFGS: 324 09:41:59 -21.432406 4.302198 BFGS: 325 09:41:59 -21.431380 4.313999 BFGS: 326 09:41:59 -21.430353 4.328055 BFGS: 327 09:41:59 -21.429323 4.334799 BFGS: 328 09:41:59 -21.428301 4.359442 BFGS: 329 09:41:59 -21.427277 4.372770 BFGS: 330 09:41:59 -21.426252 4.380308 BFGS: 331 09:41:59 -21.425229 4.401731 BFGS: 332 09:41:59 -21.424207 4.415753 BFGS: 333 09:41:59 -21.423133 4.402477 BFGS: 334 09:41:59 -21.422164 4.445115 BFGS: 335 09:41:59 -21.421145 4.457771 BFGS: 336 09:41:59 -21.420126 4.468398 BFGS: 337 09:41:59 -21.419107 4.486511 BFGS: 338 09:41:59 -21.418089 4.501565 BFGS: 339 09:41:59 -21.417073 4.512084 BFGS: 340 09:41:59 -21.416056 4.528232 BFGS: 341 09:41:59 -21.415038 4.545169 BFGS: 342 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09:43:10 -21.681864 0.066517 BFGS: 9856 09:43:10 -21.681864 0.066517 BFGS: 9857 09:43:10 -21.681864 0.066517 BFGS: 9858 09:43:10 -21.681864 0.066517 BFGS: 9859 09:43:10 -21.681864 0.066517 BFGS: 9860 09:43:10 -21.681864 0.066517 BFGS: 9861 09:43:10 -21.681864 0.066517 BFGS: 9862 09:43:10 -21.681864 0.066517 BFGS: 9863 09:43:10 -21.681864 0.066517 BFGS: 9864 09:43:10 -21.681864 0.066517 BFGS: 9865 09:43:10 -21.681864 0.066517 BFGS: 9866 09:43:10 -21.681864 0.066517 BFGS: 9867 09:43:10 -21.681864 0.066517 BFGS: 9868 09:43:10 -21.681864 0.066517 BFGS: 9869 09:43:10 -21.681864 0.066517 BFGS: 9870 09:43:10 -21.681864 0.066517 BFGS: 9871 09:43:10 -21.681864 0.066517 BFGS: 9872 09:43:10 -21.681864 0.066517 BFGS: 9873 09:43:10 -21.681863 0.066517 BFGS: 9874 09:43:10 -21.681863 0.066517 BFGS: 9875 09:43:10 -21.681863 0.066517 BFGS: 9876 09:43:10 -21.681863 0.066517 BFGS: 9877 09:43:10 -21.681863 0.066517 BFGS: 9878 09:43:10 -21.681863 0.066517 BFGS: 9879 09:43:10 -21.681863 0.066517 BFGS: 9880 09:43:10 -21.681863 0.066517 BFGS: 9881 09:43:10 -21.681863 0.066517 BFGS: 9882 09:43:10 -21.681863 0.066517 BFGS: 9883 09:43:10 -21.681863 0.066517 BFGS: 9884 09:43:10 -21.681863 0.066517 BFGS: 9885 09:43:10 -21.681863 0.066517 BFGS: 9886 09:43:10 -21.681863 0.066517 BFGS: 9887 09:43:10 -21.681863 0.066517 BFGS: 9888 09:43:10 -21.681863 0.066517 BFGS: 9889 09:43:10 -21.681863 0.066517 BFGS: 9890 09:43:10 -21.681863 0.066517 BFGS: 9891 09:43:10 -21.681863 0.066517 BFGS: 9892 09:43:10 -21.681863 0.066517 BFGS: 9893 09:43:10 -21.681863 0.066517 BFGS: 9894 09:43:10 -21.681863 0.066517 BFGS: 9895 09:43:10 -21.681863 0.066517 BFGS: 9896 09:43:10 -21.681863 0.066517 BFGS: 9897 09:43:10 -21.681863 0.066517 BFGS: 9898 09:43:10 -21.681863 0.066517 BFGS: 9899 09:43:11 -21.681863 0.066517 BFGS: 9900 09:43:11 -21.681863 0.066517 BFGS: 9901 09:43:11 -21.681862 0.066517 BFGS: 9902 09:43:11 -21.681862 0.066517 BFGS: 9903 09:43:11 -21.681862 0.066517 BFGS: 9904 09:43:11 -21.681862 0.066517 BFGS: 9905 09:43:11 -21.681862 0.066517 BFGS: 9906 09:43:11 -21.681862 0.066517 BFGS: 9907 09:43:11 -21.681862 0.066517 BFGS: 9908 09:43:11 -21.681862 0.066517 BFGS: 9909 09:43:11 -21.681862 0.066517 BFGS: 9910 09:43:11 -21.681862 0.066517 BFGS: 9911 09:43:11 -21.681862 0.066517 BFGS: 9912 09:43:11 -21.681862 0.066517 BFGS: 9913 09:43:11 -21.681862 0.066517 BFGS: 9914 09:43:11 -21.681862 0.066517 BFGS: 9915 09:43:11 -21.681862 0.066517 BFGS: 9916 09:43:11 -21.681862 0.066517 BFGS: 9917 09:43:11 -21.681862 0.066517 BFGS: 9918 09:43:11 -21.681862 0.066517 BFGS: 9919 09:43:11 -21.681862 0.066517 BFGS: 9920 09:43:11 -21.681862 0.066517 BFGS: 9921 09:43:11 -21.681862 0.066517 BFGS: 9922 09:43:11 -21.681862 0.066517 BFGS: 9923 09:43:11 -21.681862 0.066517 BFGS: 9924 09:43:11 -21.681862 0.066517 BFGS: 9925 09:43:11 -21.681862 0.066517 BFGS: 9926 09:43:11 -21.681862 0.066517 BFGS: 9927 09:43:11 -21.681862 0.066517 BFGS: 9928 09:43:11 -21.681862 0.066517 BFGS: 9929 09:43:11 -21.681861 0.066517 BFGS: 9930 09:43:11 -21.681861 0.066517 BFGS: 9931 09:43:11 -21.681861 0.066517 BFGS: 9932 09:43:11 -21.681861 0.066517 BFGS: 9933 09:43:11 -21.681861 0.066517 BFGS: 9934 09:43:11 -21.681861 0.066517 BFGS: 9935 09:43:11 -21.681861 0.066517 BFGS: 9936 09:43:11 -21.681861 0.066517 BFGS: 9937 09:43:11 -21.681861 0.066517 BFGS: 9938 09:43:11 -21.681861 0.066516 BFGS: 9939 09:43:11 -21.681861 0.066516 BFGS: 9940 09:43:11 -21.681861 0.066516 BFGS: 9941 09:43:11 -21.681861 0.066516 BFGS: 9942 09:43:11 -21.681861 0.066516 BFGS: 9943 09:43:11 -21.681861 0.066516 BFGS: 9944 09:43:11 -21.681861 0.066516 BFGS: 9945 09:43:11 -21.681861 0.066516 BFGS: 9946 09:43:11 -21.681861 0.066516 BFGS: 9947 09:43:11 -21.681861 0.066516 BFGS: 9948 09:43:11 -21.681861 0.066516 BFGS: 9949 09:43:11 -21.681861 0.066516 BFGS: 9950 09:43:11 -21.681861 0.066516 BFGS: 9951 09:43:11 -21.681861 0.066516 BFGS: 9952 09:43:11 -21.681861 0.066516 BFGS: 9953 09:43:11 -21.681861 0.066516 BFGS: 9954 09:43:11 -21.681861 0.066516 BFGS: 9955 09:43:11 -21.681861 0.066516 BFGS: 9956 09:43:11 -21.681861 0.066516 BFGS: 9957 09:43:11 -21.681860 0.066516 BFGS: 9958 09:43:11 -21.681860 0.066516 BFGS: 9959 09:43:11 -21.681860 0.066516 BFGS: 9960 09:43:11 -21.681860 0.066516 BFGS: 9961 09:43:11 -21.681860 0.066516 BFGS: 9962 09:43:11 -21.681860 0.066516 BFGS: 9963 09:43:11 -21.681860 0.066516 BFGS: 9964 09:43:11 -21.681860 0.066516 BFGS: 9965 09:43:11 -21.681860 0.066516 BFGS: 9966 09:43:11 -21.681860 0.066516 BFGS: 9967 09:43:11 -21.681860 0.066516 BFGS: 9968 09:43:11 -21.681860 0.066516 BFGS: 9969 09:43:11 -21.681860 0.066516 BFGS: 9970 09:43:11 -21.681860 0.066516 BFGS: 9971 09:43:11 -21.681860 0.066516 BFGS: 9972 09:43:11 -21.681860 0.066516 BFGS: 9973 09:43:11 -21.681860 0.066516 BFGS: 9974 09:43:11 -21.681860 0.066516 BFGS: 9975 09:43:11 -21.681860 0.066516 BFGS: 9976 09:43:11 -21.681860 0.066516 BFGS: 9977 09:43:11 -21.681860 0.066516 BFGS: 9978 09:43:11 -21.681860 0.066516 BFGS: 9979 09:43:11 -21.681860 0.066516 BFGS: 9980 09:43:11 -21.681860 0.066516 BFGS: 9981 09:43:11 -21.681860 0.066516 BFGS: 9982 09:43:11 -21.681860 0.066516 BFGS: 9983 09:43:11 -21.681860 0.066516 BFGS: 9984 09:43:11 -21.681860 0.066516 BFGS: 9985 09:43:11 -21.681860 0.066516 BFGS: 9986 09:43:11 -21.681859 0.066516 BFGS: 9987 09:43:11 -21.681859 0.066516 BFGS: 9988 09:43:11 -21.681859 0.066516 BFGS: 9989 09:43:11 -21.681859 0.066516 BFGS: 9990 09:43:11 -21.681859 0.066516 BFGS: 9991 09:43:11 -21.681859 0.066516 BFGS: 9992 09:43:11 -21.681859 0.066516 BFGS: 9993 09:43:11 -21.681859 0.066516 BFGS: 9994 09:43:11 -21.681859 0.066516 BFGS: 9995 09:43:11 -21.681859 0.066516 BFGS: 9996 09:43:11 -21.681859 0.066516 BFGS: 9997 09:43:11 -21.681859 0.066516 BFGS: 9998 09:43:11 -21.681859 0.066516 BFGS: 9999 09:43:11 -21.681859 0.066516 BFGS: 10000 09:43:11 -21.681859 0.066516 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.010828232525071826 eV/Angstrom Maximum stress component: 0.003284193210611411 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0. 0.12370846 0.25 ] [0. 0.87629154 0.75 ] [0.5 0.62370846 0.25 ] [0.5 0.37629154 0.75 ]] cellpar = Cell([[2.7408975335055445, -9.257530840267184e-36, 0.0], [-2.3169393539614885e-35, 6.256636729042517, 0.0], [0.0, 0.0, 4.975298266928448]]) forces = [[ 4.00987929e-38 -1.08282325e-02 -1.00475348e-27] [-4.00987929e-38 1.08282325e-02 1.00475348e-27] [-4.32437378e-30 -1.08282325e-02 0.00000000e+00] [ 4.32437378e-30 1.08282325e-02 0.00000000e+00]] stress = [-7.97879545e-04 3.28419321e-03 -2.45023790e-03 0.00000000e+00 0.00000000e+00 3.68007443e-31] energy per atom = -5.420464747095167 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0. 0.14768057 0.25 ]] spacegroup = 63 cell = [[3.38, 0, 0], [0, 5.9609, 0], [0, 0, 5.7068]] ========================================= Step Time Energy fmax BFGS: 0 09:43:12 -19.759230 2.792386 BFGS: 1 09:43:12 -20.052106 2.535486 BFGS: 2 09:43:12 -20.377210 2.183957 BFGS: 3 09:43:12 -20.651414 1.791695 BFGS: 4 09:43:12 -20.869819 1.373755 BFGS: 5 09:43:12 -21.028020 0.971059 BFGS: 6 09:43:12 -21.121166 0.547137 BFGS: 7 09:43:12 -21.148207 0.165926 BFGS: 8 09:43:12 -21.149575 0.164918 BFGS: 9 09:43:12 -21.177131 0.428678 BFGS: 10 09:43:12 -21.202210 0.727535 BFGS: 11 09:43:12 -21.220492 1.049551 BFGS: 12 09:43:12 -21.259295 1.303517 BFGS: 13 09:43:12 -21.344369 1.206275 BFGS: 14 09:43:12 -21.423469 1.078160 BFGS: 15 09:43:12 -21.498746 0.861777 BFGS: 16 09:43:12 -21.567460 0.527130 BFGS: 17 09:43:12 -21.624666 0.654711 BFGS: 18 09:43:12 -21.665508 0.808487 BFGS: 19 09:43:12 -21.696954 1.390554 BFGS: 20 09:43:12 -21.745972 1.436651 BFGS: 21 09:43:12 -21.783000 0.415636 BFGS: 22 09:43:12 -21.791601 0.242421 BFGS: 23 09:43:12 -21.792140 0.241522 BFGS: 24 09:43:12 -21.799581 0.326189 BFGS: 25 09:43:12 -21.801317 0.289447 BFGS: 26 09:43:12 -21.801196 0.129684 BFGS: 27 09:43:12 -21.797727 0.120352 BFGS: 28 09:43:12 -21.793998 0.229912 BFGS: 29 09:43:12 -21.791499 0.054811 BFGS: 30 09:43:12 -21.788532 0.058205 BFGS: 31 09:43:12 -21.780436 0.183606 BFGS: 32 09:43:12 -21.783059 0.047459 BFGS: 33 09:43:12 -21.780489 0.038421 BFGS: 34 09:43:12 -21.777953 0.029462 BFGS: 35 09:43:12 -21.775534 0.039624 BFGS: 36 09:43:12 -21.773235 0.041257 BFGS: 37 09:43:12 -21.745876 0.484962 BFGS: 38 09:43:12 -21.768991 0.040654 BFGS: 39 09:43:12 -21.767122 0.020165 BFGS: 40 09:43:12 -21.765261 0.002449 BFGS: 41 09:43:12 -21.763398 0.021266 BFGS: 42 09:43:12 -21.761542 0.040938 BFGS: 43 09:43:12 -21.759608 0.087015 BFGS: 44 09:43:12 -21.757854 0.079929 BFGS: 45 09:43:12 -21.756031 0.098577 BFGS: 46 09:43:12 -21.754619 0.095635 BFGS: 47 09:43:12 -21.753192 0.145705 BFGS: 48 09:43:12 -21.752081 0.062585 BFGS: 49 09:43:12 -21.750700 0.067418 BFGS: 50 09:43:12 -21.748329 0.171553 BFGS: 51 09:43:12 -21.748552 0.033776 BFGS: 52 09:43:12 -21.747452 0.026714 BFGS: 53 09:43:12 -21.746276 0.047658 BFGS: 54 09:43:12 -21.745310 0.022393 BFGS: 55 09:43:12 -21.744263 0.020365 BFGS: 56 09:43:13 -21.742810 0.077159 BFGS: 57 09:43:13 -21.742218 0.027491 BFGS: 58 09:43:13 -21.741280 0.019254 BFGS: 59 09:43:13 -21.740345 0.018355 BFGS: 60 09:43:13 -21.739432 0.022149 BFGS: 61 09:43:13 -21.738553 0.022542 BFGS: 62 09:43:13 -21.703026 0.700128 BFGS: 63 09:43:13 -21.736870 0.025105 BFGS: 64 09:43:13 -21.736101 0.011657 BFGS: 65 09:43:13 -21.735333 0.001484 BFGS: 66 09:43:13 -21.734569 0.010975 BFGS: 67 09:43:13 -21.733818 0.019425 BFGS: 68 09:43:13 -21.733097 0.021673 BFGS: 69 09:43:13 -21.732116 0.071072 BFGS: 70 09:43:13 -21.731725 0.022419 BFGS: 71 09:43:13 -21.731084 0.015227 BFGS: 72 09:43:13 -21.730445 0.014725 BFGS: 73 09:43:13 -21.729814 0.017941 BFGS: 74 09:43:13 -21.729206 0.018282 BFGS: 75 09:43:13 -21.705857 0.619412 BFGS: 76 09:43:13 -21.728028 0.021653 BFGS: 77 09:43:13 -21.727485 0.010316 BFGS: 78 09:43:13 -21.726941 0.000856 BFGS: 79 09:43:13 -21.726399 0.010030 BFGS: 80 09:43:13 -21.725862 0.018873 BFGS: 81 09:43:13 -21.725336 0.025245 BFGS: 82 09:43:13 -21.724852 0.017471 BFGS: 83 09:43:13 -21.724373 0.016526 BFGS: 84 09:43:13 -21.723894 0.014643 BFGS: 85 09:43:13 -21.723426 0.016167 BFGS: 86 09:43:13 -21.722680 0.077759 BFGS: 87 09:43:13 -21.722522 0.018538 BFGS: 88 09:43:13 -21.722096 0.011630 BFGS: 89 09:43:13 -21.721674 0.007361 BFGS: 90 09:43:13 -21.721251 0.013532 BFGS: 91 09:43:13 -21.720839 0.015860 BFGS: 92 09:43:13 -21.720412 0.028510 BFGS: 93 09:43:13 -21.720048 0.015673 BFGS: 94 09:43:13 -21.719669 0.012663 BFGS: 95 09:43:13 -21.719256 0.031085 BFGS: 96 09:43:13 -21.718921 0.015672 BFGS: 97 09:43:13 -21.718565 0.011921 BFGS: 98 09:43:13 -21.718200 0.020268 BFGS: 99 09:43:13 -21.717862 0.014502 BFGS: 100 09:43:13 -21.717525 0.012327 BFGS: 101 09:43:13 -21.717122 0.041687 BFGS: 102 09:43:13 -21.716860 0.015320 BFGS: 103 09:43:13 -21.716545 0.010642 BFGS: 104 09:43:13 -21.716229 0.011298 BFGS: 105 09:43:13 -21.715918 0.012697 BFGS: 106 09:43:13 -21.715615 0.012594 BFGS: 107 09:43:13 -21.674204 0.969296 BFGS: 108 09:43:13 -21.715022 0.014758 BFGS: 109 09:43:13 -21.714741 0.006914 BFGS: 110 09:43:13 -21.714461 0.001066 BFGS: 111 09:43:13 -21.714182 0.006455 BFGS: 112 09:43:13 -21.713906 0.011158 BFGS: 113 09:43:13 -21.713638 0.011515 BFGS: 114 09:43:13 -21.712246 0.170627 BFGS: 115 09:43:13 -21.713113 0.014734 BFGS: 116 09:43:13 -21.712864 0.007923 BFGS: 117 09:43:13 -21.712616 0.001527 BFGS: 118 09:43:13 -21.712367 0.008606 BFGS: 119 09:43:13 -21.712121 0.013633 BFGS: 120 09:43:13 -21.711882 0.014205 BFGS: 121 09:43:13 -21.325468 3.435249 BFGS: 122 09:43:13 -21.711417 0.009333 BFGS: 123 09:43:13 -21.711190 0.010622 BFGS: 124 09:43:13 -21.660536 1.199052 BFGS: 125 09:43:13 -21.710743 0.016097 BFGS: 126 09:43:13 -21.710531 0.011410 BFGS: 127 09:43:13 -21.710320 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0.000447 BFGS: 1945 09:43:26 -21.684763 0.000001 BFGS: 1946 09:43:26 -21.684762 0.000441 BFGS: 1947 09:43:26 -21.684761 0.000003 BFGS: 1948 09:43:26 -21.684760 0.000440 BFGS: 1949 09:43:26 -21.684759 0.000002 BFGS: 1950 09:43:26 -21.684758 0.000444 BFGS: 1951 09:43:26 -21.684757 0.000004 BFGS: 1952 09:43:26 -21.684756 0.000445 BFGS: 1953 09:43:26 -21.684756 0.000001 BFGS: 1954 09:43:26 -21.684755 0.000440 BFGS: 1955 09:43:26 -21.684754 0.000003 BFGS: 1956 09:43:26 -21.684753 0.000438 BFGS: 1957 09:43:26 -21.684752 0.000002 BFGS: 1958 09:43:26 -21.684751 0.000442 BFGS: 1959 09:43:26 -21.684750 0.000004 BFGS: 1960 09:43:26 -21.684749 0.000443 BFGS: 1961 09:43:26 -21.684748 0.000001 BFGS: 1962 09:43:26 -21.684747 0.000438 BFGS: 1963 09:43:26 -21.684746 0.000003 BFGS: 1964 09:43:26 -21.684745 0.000436 BFGS: 1965 09:43:26 -21.684745 0.000002 BFGS: 1966 09:43:26 -21.684744 0.000440 BFGS: 1967 09:43:26 -21.684743 0.000004 BFGS: 1968 09:43:26 -21.684742 0.000441 BFGS: 1969 09:43:26 -21.684741 0.000001 BFGS: 1970 09:43:26 -21.684740 0.000436 BFGS: 1971 09:43:26 -21.684739 0.000003 BFGS: 1972 09:43:26 -21.684738 0.000434 BFGS: 1973 09:43:26 -21.684737 0.000002 BFGS: 1974 09:43:26 -21.684736 0.000439 BFGS: 1975 09:43:26 -21.684735 0.000004 BFGS: 1976 09:43:26 -21.684735 0.000440 BFGS: 1977 09:43:26 -21.684734 0.000001 BFGS: 1978 09:43:26 -21.684733 0.000434 BFGS: 1979 09:43:26 -21.684732 0.000003 BFGS: 1980 09:43:26 -21.684731 0.000433 BFGS: 1981 09:43:26 -21.684730 0.000002 BFGS: 1982 09:43:26 -21.684729 0.000437 BFGS: 1983 09:43:26 -21.684728 0.000004 BFGS: 1984 09:43:26 -21.684727 0.000438 BFGS: 1985 09:43:26 -21.684726 0.000001 BFGS: 1986 09:43:26 -21.684726 0.000433 BFGS: 1987 09:43:26 -21.684725 0.000003 BFGS: 1988 09:43:26 -21.684724 0.000431 BFGS: 1989 09:43:26 -21.684723 0.000002 BFGS: 1990 09:43:26 -21.684722 0.000435 BFGS: 1991 09:43:26 -21.684721 0.000003 BFGS: 1992 09:43:26 -21.684720 0.000436 BFGS: 1993 09:43:26 -21.684719 0.000001 BFGS: 1994 09:43:26 -21.684718 0.000431 BFGS: 1995 09:43:26 -21.684718 0.000003 BFGS: 1996 09:43:26 -21.684717 0.000429 BFGS: 1997 09:43:26 -21.684716 0.000002 BFGS: 1998 09:43:26 -21.684715 0.000433 BFGS: 1999 09:43:26 -21.684714 0.000003 BFGS: 2000 09:43:26 -21.684713 0.000434 BFGS: 2001 09:43:26 -21.684712 0.000001 BFGS: 2002 09:43:26 -21.684711 0.000429 BFGS: 2003 09:43:26 -21.684711 0.000003 BFGS: 2004 09:43:26 -21.684710 0.000427 BFGS: 2005 09:43:26 -21.684709 0.000002 BFGS: 2006 09:43:26 -21.684708 0.000432 BFGS: 2007 09:43:26 -21.684707 0.000003 BFGS: 2008 09:43:26 -21.684706 0.000432 BFGS: 2009 09:43:26 -21.684705 0.000001 BFGS: 2010 09:43:26 -21.684704 0.000427 BFGS: 2011 09:43:26 -21.684704 0.000002 BFGS: 2012 09:43:26 -21.684703 0.000426 BFGS: 2013 09:43:26 -21.684702 0.000002 BFGS: 2014 09:43:26 -21.684701 0.000430 BFGS: 2015 09:43:26 -21.684700 0.000003 BFGS: 2016 09:43:26 -21.684699 0.000431 BFGS: 2017 09:43:26 -21.684698 0.000001 BFGS: 2018 09:43:26 -21.684697 0.000426 BFGS: 2019 09:43:26 -21.684697 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0.000064 BFGS: 9995 09:44:21 -21.683303 0.000064 BFGS: 9996 09:44:21 -21.683303 0.000064 BFGS: 9997 09:44:21 -21.683302 0.000064 BFGS: 9998 09:44:21 -21.683302 0.000064 BFGS: 9999 09:44:21 -21.683302 0.000064 BFGS: 10000 09:44:21 -21.683302 0.000064 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.155714921990756e-05 eV/Angstrom Maximum stress component: 1.534698751189124e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[5.63821673e-35 1.23589371e-01 2.50000000e-01] [2.91016449e-35 8.76410629e-01 7.50000000e-01] [5.00000000e-01 6.23589371e-01 2.50000000e-01] [5.00000000e-01 3.76410629e-01 7.50000000e-01]] cellpar = Cell([[2.742864991444776, 3.4038342120030935e-36, 0.0], [6.203940224061747e-35, 6.226210674182741, 0.0], [0.0, 0.0, 5.009363718472371]]) forces = [[-8.65495584e-30 6.15571492e-05 -3.23722543e-26] [ 8.65495584e-30 -6.15571492e-05 3.23722543e-26] [-8.65495584e-30 6.15571492e-05 -1.61861271e-26] [ 8.65495584e-30 -6.15571492e-05 1.61861271e-26]] stress = [ 1.53469875e-06 -1.29009656e-07 -5.52937653e-07 0.00000000e+00 0.00000000e+00 3.69540615e-31] energy per atom = -5.420825593996141 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0