element(s): ['Al', 'U'] AFLOW prototype label: A4B_oI20_74_aeh_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4357', '1.4448452', '3.1495593', '0.61439661', '0.38647055', '0.9610302', '0.19764694'] model name: MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'U'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.61439661] [0. 0.9610302 0.19764694] [0. 0.25 0.38647055]] spacegroup = 74 cell = [[4.4357, 0, 0], [0, 6.4089, 0], [0, 0, 13.9705]] ========================================= Step Time Energy fmax BFGS: 0 15:38:37 -77.877691 1.409597 BFGS: 1 15:38:37 -77.874443 1.448673 BFGS: 2 15:38:37 -77.970122 0.912917 BFGS: 3 15:38:37 -78.000126 0.910399 BFGS: 4 15:38:37 -78.011195 0.873463 BFGS: 5 15:38:37 -78.044964 0.784214 BFGS: 6 15:38:37 -78.068711 0.701672 BFGS: 7 15:38:37 -78.068901 0.710327 BFGS: 8 15:38:38 -78.078580 0.858879 BFGS: 9 15:38:38 -78.098128 0.882731 BFGS: 10 15:38:38 -78.118111 0.876533 BFGS: 11 15:38:38 -78.139890 0.833488 BFGS: 12 15:38:38 -78.162304 0.812497 BFGS: 13 15:38:38 -78.184749 0.784693 BFGS: 14 15:38:38 -78.205963 0.730545 BFGS: 15 15:38:38 -78.225372 0.653881 BFGS: 16 15:38:38 -78.242027 0.568336 BFGS: 17 15:38:38 -78.256076 0.469776 BFGS: 18 15:38:38 -78.266791 0.382102 BFGS: 19 15:38:38 -78.275312 0.268102 BFGS: 20 15:38:38 -78.280114 0.225389 BFGS: 21 15:38:38 -78.283947 0.265163 BFGS: 22 15:38:38 -78.284541 0.276368 BFGS: 23 15:38:38 -78.284250 0.302853 BFGS: 24 15:38:38 -78.283391 0.320903 BFGS: 25 15:38:38 -78.283594 0.341888 BFGS: 26 15:38:38 -78.285943 0.357192 BFGS: 27 15:38:38 -78.291945 0.368363 BFGS: 28 15:38:38 -78.300282 0.368655 BFGS: 29 15:38:38 -78.308183 0.359374 BFGS: 30 15:38:38 -78.313610 0.336209 BFGS: 31 15:38:38 -78.313120 0.313847 BFGS: 32 15:38:38 -78.309995 0.295478 BFGS: 33 15:38:38 -78.311041 0.236504 BFGS: 34 15:38:38 -78.315080 0.154412 BFGS: 35 15:38:38 -78.321141 0.220642 BFGS: 36 15:38:38 -78.325354 0.092951 BFGS: 37 15:38:38 -78.326191 0.111993 BFGS: 38 15:38:38 -78.324320 0.094392 BFGS: 39 15:38:38 -78.321085 0.055033 BFGS: 40 15:38:38 -78.317763 0.022424 BFGS: 41 15:38:38 -78.314490 0.041058 BFGS: 42 15:38:38 -78.311236 0.026385 BFGS: 43 15:38:38 -78.307878 0.118665 BFGS: 44 15:38:38 -78.304833 0.066012 BFGS: 45 15:38:38 -78.301734 0.050383 BFGS: 46 15:38:38 -78.297558 0.288187 BFGS: 47 15:38:38 -78.295782 0.019853 BFGS: 48 15:38:38 -78.292842 0.020519 BFGS: 49 15:38:38 -78.289862 0.085010 BFGS: 50 15:38:38 -78.287046 0.015698 BFGS: 51 15:38:38 -78.284194 0.013285 BFGS: 52 15:38:38 -78.280584 0.100850 BFGS: 53 15:38:38 -78.278566 0.018805 BFGS: 54 15:38:38 -78.275831 0.014863 BFGS: 55 15:38:38 -78.273104 0.013716 BFGS: 56 15:38:38 -78.270380 0.020766 BFGS: 57 15:38:38 -78.267694 0.023525 BFGS: 58 15:38:38 -78.263726 0.180217 BFGS: 59 15:38:38 -78.262404 0.026311 BFGS: 60 15:38:38 -78.259840 0.015117 BFGS: 61 15:38:38 -78.257285 0.012281 BFGS: 62 15:38:38 -78.254725 0.018585 BFGS: 63 15:38:38 -78.252197 0.022978 BFGS: 64 15:38:39 -78.249620 0.072414 BFGS: 65 15:38:39 -78.247255 0.017067 BFGS: 66 15:38:39 -78.244834 0.013987 BFGS: 67 15:38:39 -78.241320 0.139623 BFGS: 68 15:38:39 -78.240063 0.018773 BFGS: 69 15:38:39 -78.237747 0.011705 BFGS: 70 15:38:39 -78.235441 0.017650 BFGS: 71 15:38:39 -78.233138 0.019222 BFGS: 72 15:38:39 -78.230861 0.021944 BFGS: 73 15:38:39 -78.228454 0.070203 BFGS: 74 15:38:39 -78.226410 0.017740 BFGS: 75 15:38:39 -78.224231 0.014913 BFGS: 76 15:38:39 -78.221946 0.067331 BFGS: 77 15:38:39 -78.219908 0.018985 BFGS: 78 15:38:39 -78.217794 0.016445 BFGS: 79 15:38:39 -78.215631 0.030429 BFGS: 80 15:38:39 -78.213592 0.017169 BFGS: 81 15:38:39 -78.211537 0.014160 BFGS: 82 15:38:39 -78.209333 0.057147 BFGS: 83 15:38:39 -78.207455 0.018121 BFGS: 84 15:38:39 -78.205463 0.013046 BFGS: 85 15:38:39 -78.203461 0.021036 BFGS: 86 15:38:39 -78.201502 0.015663 BFGS: 87 15:38:39 -78.199557 0.013988 BFGS: 88 15:38:39 -78.196305 0.126666 BFGS: 89 15:38:39 -78.195705 0.017983 BFGS: 90 15:38:39 -78.193836 0.009828 BFGS: 91 15:38:39 -78.191973 0.010809 BFGS: 92 15:38:39 -78.190105 0.010589 BFGS: 93 15:38:39 -78.188255 0.014590 BFGS: 94 15:38:39 -78.186450 0.025598 BFGS: 95 15:38:39 -78.184636 0.007024 BFGS: 96 15:38:39 -78.182836 0.015025 BFGS: 97 15:38:39 -78.181063 0.054416 BFGS: 98 15:38:39 -78.179316 0.013220 BFGS: 99 15:38:39 -78.177578 0.033843 BFGS: 100 15:38:39 -78.175872 0.029147 BFGS: 101 15:38:39 -78.174169 0.021379 BFGS: 102 15:38:39 -78.172475 0.021083 BFGS: 103 15:38:39 -78.170803 0.017829 BFGS: 104 15:38:39 -78.169120 0.019441 BFGS: 105 15:38:39 -78.167488 0.015014 BFGS: 106 15:38:39 -78.165862 0.013309 BFGS: 107 15:38:39 -78.164035 0.047869 BFGS: 108 15:38:39 -78.162634 0.014677 BFGS: 109 15:38:39 -78.161057 0.010434 BFGS: 110 15:38:39 -78.159480 0.013437 BFGS: 111 15:38:39 -78.157914 0.012607 BFGS: 112 15:38:39 -78.156365 0.012305 BFGS: 113 15:38:39 -78.151352 0.676104 BFGS: 114 15:38:39 -78.112001 2.368106 BFGS: 115 15:38:39 -78.135383 1.155202 BFGS: 116 15:38:39 -78.144171 0.743576 BFGS: 117 15:38:39 -78.140773 1.152047 BFGS: 118 15:38:39 -78.132861 1.483914 BFGS: 119 15:38:39 -78.142132 0.386648 BFGS: 120 15:38:40 -78.141229 0.398357 BFGS: 121 15:38:40 -78.140470 0.039978 BFGS: 122 15:38:40 -78.139237 0.042310 BFGS: 123 15:38:40 -78.138008 0.044495 BFGS: 124 15:38:40 -78.136769 0.039225 BFGS: 125 15:38:40 -78.135532 0.035868 BFGS: 126 15:38:40 -78.134289 0.034407 BFGS: 127 15:38:40 -78.133049 0.035243 BFGS: 128 15:38:40 -78.131813 0.031421 BFGS: 129 15:38:40 -78.130169 0.039600 BFGS: 130 15:38:40 -78.129358 0.025268 BFGS: 131 15:38:40 -78.128137 0.025258 BFGS: 132 15:38:40 -78.123499 0.145397 BFGS: 133 15:38:40 -78.125719 0.035310 BFGS: 134 15:38:40 -78.124519 0.033600 BFGS: 135 15:38:40 -78.123323 0.025206 BFGS: 136 15:38:40 -78.122127 0.032528 BFGS: 137 15:38:40 -78.120943 0.032082 BFGS: 138 15:38:40 -78.119752 0.028640 BFGS: 139 15:38:40 -78.118599 0.014999 BFGS: 140 15:38:40 -78.117422 0.014818 BFGS: 141 15:38:40 -78.116241 0.058063 BFGS: 142 15:38:40 -78.115109 0.012456 BFGS: 143 15:38:40 -78.113951 0.011550 BFGS: 144 15:38:40 -78.112750 0.029030 BFGS: 145 15:38:40 -78.111642 0.011410 BFGS: 146 15:38:40 -78.110500 0.007780 BFGS: 147 15:38:40 -78.109356 0.011342 BFGS: 148 15:38:40 -78.108218 0.009527 BFGS: 149 15:38:40 -78.107085 0.008705 BFGS: 150 15:38:40 -78.104734 0.163682 BFGS: 151 15:38:40 -78.104827 0.015726 BFGS: 152 15:38:40 -78.103712 0.007659 BFGS: 153 15:38:40 -78.102598 0.001861 BFGS: 154 15:38:40 -78.101482 0.006830 BFGS: 155 15:38:40 -78.100369 0.010139 BFGS: 156 15:38:40 -78.099265 0.012992 BFGS: 157 15:38:40 -78.098167 0.029563 BFGS: 158 15:38:40 -78.097070 0.007669 BFGS: 159 15:38:40 -78.095975 0.035817 BFGS: 160 15:38:40 -78.094885 0.025618 BFGS: 161 15:38:40 -77.895098 7.492601 BFGS: 162 15:38:40 -78.092696 0.041058 BFGS: 163 15:38:40 -78.091621 0.015173 BFGS: 164 15:38:40 -78.090547 0.053679 BFGS: 165 15:38:40 -78.089472 0.049009 BFGS: 166 15:38:40 -78.087901 0.391363 BFGS: 167 15:38:40 -78.086627 0.460379 BFGS: 168 15:38:40 -78.086024 0.272495 BFGS: 169 15:38:40 -78.085244 0.040430 BFGS: 170 15:38:40 -78.084205 0.017372 BFGS: 171 15:38:40 -78.083161 0.022417 BFGS: 172 15:38:40 -78.082116 0.025276 BFGS: 173 15:38:40 -78.081000 0.051776 BFGS: 174 15:38:41 -78.080027 0.031449 BFGS: 175 15:38:41 -78.078983 0.033405 BFGS: 176 15:38:41 -78.077939 0.035379 BFGS: 177 15:38:41 -78.076895 0.037924 BFGS: 178 15:38:41 -78.074149 0.728812 BFGS: 179 15:38:41 -78.073891 0.605028 BFGS: 180 15:38:41 -78.073825 0.044738 BFGS: 181 15:38:41 -78.072793 0.042989 BFGS: 182 15:38:41 -78.071758 0.046008 BFGS: 183 15:38:41 -78.070724 0.044443 BFGS: 184 15:38:41 -78.069697 0.051049 BFGS: 185 15:38:41 -78.068700 0.065296 BFGS: 186 15:38:41 -78.067719 0.091357 BFGS: 187 15:38:41 -78.066851 0.159264 BFGS: 188 15:38:41 -78.065937 0.111921 BFGS: 189 15:38:41 -78.065024 0.033970 BFGS: 190 15:38:41 -78.064053 0.042518 BFGS: 191 15:38:41 -78.063083 0.045812 BFGS: 192 15:38:41 -78.047351 0.588747 BFGS: 193 15:38:41 -78.061149 0.051497 BFGS: 194 15:38:41 -78.060193 0.053994 BFGS: 195 15:38:41 -78.059240 0.054628 BFGS: 196 15:38:41 -78.058287 0.056284 BFGS: 197 15:38:41 -78.057341 0.045412 BFGS: 198 15:38:41 -78.056393 0.051346 BFGS: 199 15:38:41 -78.055416 0.116332 BFGS: 200 15:38:41 -78.054512 0.060120 BFGS: 201 15:38:41 -78.053577 0.061474 BFGS: 202 15:38:41 -78.049997 0.268201 BFGS: 203 15:38:41 -78.051727 0.058868 BFGS: 204 15:38:41 -78.050808 0.057428 BFGS: 205 15:38:41 -78.049889 0.055444 BFGS: 206 15:38:41 -78.048969 0.058868 BFGS: 207 15:38:41 -78.048050 0.061135 BFGS: 208 15:38:41 -78.047137 0.061869 BFGS: 209 15:38:41 -78.046149 0.153980 BFGS: 210 15:38:41 -78.045323 0.063528 BFGS: 211 15:38:41 -78.044424 0.063655 BFGS: 212 15:38:41 -78.043513 0.055360 BFGS: 213 15:38:41 -78.042635 0.065572 BFGS: 214 15:38:41 -78.041745 0.066301 BFGS: 215 15:38:41 -78.040833 0.058737 BFGS: 216 15:38:41 -78.039969 0.069061 BFGS: 217 15:38:41 -78.039088 0.069406 BFGS: 218 15:38:41 -78.038203 0.064307 BFGS: 219 15:38:41 -78.037331 0.071712 BFGS: 220 15:38:41 -78.036458 0.072325 BFGS: 221 15:38:41 -78.035506 0.057866 BFGS: 222 15:38:41 -78.034718 0.074723 BFGS: 223 15:38:41 -78.033857 0.074550 BFGS: 224 15:38:41 -78.032997 0.071501 BFGS: 225 15:38:41 -78.032137 0.076560 BFGS: 226 15:38:41 -78.031280 0.077788 BFGS: 227 15:38:41 -78.030405 0.068913 BFGS: 228 15:38:41 -78.029578 0.079507 BFGS: 229 15:38:41 -78.028734 0.079697 BFGS: 230 15:38:41 -78.027883 0.073889 BFGS: 231 15:38:41 -78.027048 0.081857 BFGS: 232 15:38:41 -78.026211 0.082368 BFGS: 233 15:38:41 -78.025326 0.070228 BFGS: 234 15:38:41 -78.024543 0.084557 BFGS: 235 15:38:41 -78.023716 0.084504 BFGS: 236 15:38:41 -78.022889 0.080465 BFGS: 237 15:38:41 -78.022066 0.086324 BFGS: 238 15:38:41 -78.021245 0.087320 BFGS: 239 15:38:41 -78.020128 0.084438 BFGS: 240 15:38:41 -78.019612 0.089176 BFGS: 241 15:38:41 -78.018804 0.088733 BFGS: 242 15:38:41 -78.017997 0.085906 BFGS: 243 15:38:41 -78.017190 0.089966 BFGS: 244 15:38:41 -78.016386 0.091862 BFGS: 245 15:38:42 -78.015618 0.090096 BFGS: 246 15:38:42 -78.014866 0.077384 BFGS: 247 15:38:42 -78.014094 0.084382 BFGS: 248 15:38:42 -78.013323 0.087367 BFGS: 249 15:38:42 -78.012556 0.174382 BFGS: 250 15:38:42 -78.011843 0.098544 BFGS: 251 15:38:42 -78.011123 0.090321 BFGS: 252 15:38:42 -78.010782 0.220315 BFGS: 253 15:38:42 -78.010386 0.295774 BFGS: 254 15:38:42 -78.011230 0.452102 BFGS: 255 15:38:42 -78.011231 0.297597 BFGS: 256 15:38:42 -78.011004 0.069132 BFGS: 257 15:38:42 -78.010351 0.083475 BFGS: 258 15:38:42 -78.009665 0.086315 BFGS: 259 15:38:42 -78.008967 0.084781 BFGS: 260 15:38:42 -78.008284 0.074228 BFGS: 261 15:38:42 -78.007620 0.092107 BFGS: 262 15:38:42 -78.007154 0.293447 BFGS: 263 15:38:42 -78.006778 0.337039 BFGS: 264 15:38:42 -78.009972 0.703324 BFGS: 265 15:38:42 -78.011820 0.518961 BFGS: 266 15:38:42 -78.012910 0.103455 BFGS: 267 15:38:42 -78.012448 0.041129 BFGS: 268 15:38:42 -78.011904 0.031587 BFGS: 269 15:38:42 -78.011350 0.017818 BFGS: 270 15:38:42 -78.010797 0.012968 BFGS: 271 15:38:42 -78.010244 0.006479 BFGS: 272 15:38:42 -78.006386 0.506907 BFGS: 273 15:38:42 -78.009143 0.009197 BFGS: 274 15:38:42 -78.008596 0.016334 BFGS: 275 15:38:42 -78.008003 0.086095 BFGS: 276 15:38:42 -78.007513 0.033500 BFGS: 277 15:38:42 -78.006977 0.036296 BFGS: 278 15:38:42 -78.005924 0.079972 BFGS: 279 15:38:42 -78.005927 0.028434 BFGS: 280 15:38:42 -78.005406 0.025603 BFGS: 281 15:38:42 -78.004887 0.006903 BFGS: 282 15:38:42 -78.004366 0.010377 BFGS: 283 15:38:42 -78.003847 0.006486 BFGS: 284 15:38:42 -78.003330 0.013384 BFGS: 285 15:38:42 -78.002817 0.010904 BFGS: 286 15:38:42 -78.002305 0.011051 BFGS: 287 15:38:42 -78.001685 0.077839 BFGS: 288 15:38:42 -78.001287 0.026545 BFGS: 289 15:38:42 -78.000776 0.037010 BFGS: 290 15:38:42 -78.000283 0.012565 BFGS: 291 15:38:42 -77.999783 0.005060 BFGS: 292 15:38:42 -77.999278 0.004461 BFGS: 293 15:38:42 -77.998786 0.005497 BFGS: 294 15:38:42 -77.998293 0.005365 BFGS: 295 15:38:42 -77.997776 0.018481 BFGS: 296 15:38:42 -77.997313 0.006026 BFGS: 297 15:38:42 -77.996829 0.006163 BFGS: 298 15:38:42 -77.996339 0.012800 BFGS: 299 15:38:42 -77.995865 0.006038 BFGS: 300 15:38:42 -77.995388 0.005885 BFGS: 301 15:38:42 -77.994746 0.038962 BFGS: 302 15:38:42 -77.994439 0.005196 BFGS: 303 15:38:42 -77.993971 0.004218 BFGS: 304 15:38:42 -77.993504 0.004939 BFGS: 305 15:38:42 -77.993036 0.002979 BFGS: 306 15:38:42 -77.992570 0.003243 BFGS: 307 15:38:42 -77.992107 0.013149 BFGS: 308 15:38:42 -77.991646 0.003505 BFGS: 309 15:38:42 -77.991187 0.004948 BFGS: 310 15:38:42 -77.990545 0.048429 BFGS: 311 15:38:42 -77.990274 0.005629 BFGS: 312 15:38:42 -77.989824 0.003631 BFGS: 313 15:38:42 -77.989374 0.001351 BFGS: 314 15:38:42 -77.988924 0.003740 BFGS: 315 15:38:42 -77.988476 0.005039 BFGS: 316 15:38:42 -77.988032 0.015503 BFGS: 317 15:38:42 -77.987589 0.003228 BFGS: 318 15:38:42 -77.987147 0.006271 BFGS: 319 15:38:42 -77.986702 0.028124 BFGS: 320 15:38:42 -77.986270 0.004501 BFGS: 321 15:38:42 -77.985835 0.005816 BFGS: 322 15:38:42 -77.985326 0.031987 BFGS: 323 15:38:42 -77.984970 0.003449 BFGS: 324 15:38:42 -77.984543 0.002323 BFGS: 325 15:38:42 -77.984117 0.006095 BFGS: 326 15:38:42 -77.983691 0.002214 BFGS: 327 15:38:42 -77.983267 0.002672 BFGS: 328 15:38:42 -77.982840 0.015443 BFGS: 329 15:38:42 -77.982426 0.003151 BFGS: 330 15:38:42 -77.982009 0.003002 BFGS: 331 15:38:42 -77.981573 0.012704 BFGS: 332 15:38:42 -77.981178 0.003746 BFGS: 333 15:38:42 -77.980767 0.002848 BFGS: 334 15:38:42 -77.980356 0.003809 BFGS: 335 15:38:42 -77.979947 0.003930 BFGS: 336 15:38:42 -77.979539 0.004062 BFGS: 337 15:38:42 -77.977578 0.101929 BFGS: 338 15:38:42 -77.978729 0.005496 BFGS: 339 15:38:43 -77.978329 0.003284 BFGS: 340 15:38:43 -77.977929 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8.003352 BFGS: 9804 15:40:24 -77.034918 8.004356 BFGS: 9805 15:40:24 -77.034816 8.005352 BFGS: 9806 15:40:24 -77.034714 8.006357 BFGS: 9807 15:40:24 -77.034612 8.007352 BFGS: 9808 15:40:24 -77.034510 8.008358 BFGS: 9809 15:40:24 -77.034408 8.009352 BFGS: 9810 15:40:24 -77.034306 8.010358 BFGS: 9811 15:40:24 -77.034204 8.011352 BFGS: 9812 15:40:24 -77.034102 8.012359 BFGS: 9813 15:40:24 -77.034000 8.013352 BFGS: 9814 15:40:24 -77.033898 8.014361 BFGS: 9815 15:40:24 -77.033796 8.015353 BFGS: 9816 15:40:24 -77.033694 8.016362 BFGS: 9817 15:40:24 -77.033592 8.017353 BFGS: 9818 15:40:24 -77.033490 8.018363 BFGS: 9819 15:40:24 -77.033388 8.019353 BFGS: 9820 15:40:24 -77.033286 8.020365 BFGS: 9821 15:40:24 -77.033184 8.021353 BFGS: 9822 15:40:24 -77.033082 8.022366 BFGS: 9823 15:40:24 -77.032980 8.023353 BFGS: 9824 15:40:24 -77.032878 8.024368 BFGS: 9825 15:40:24 -77.032776 8.025353 BFGS: 9826 15:40:24 -77.032674 8.026370 BFGS: 9827 15:40:24 -77.032572 8.027353 BFGS: 9828 15:40:24 -77.032470 8.028373 BFGS: 9829 15:40:24 -77.032368 8.029352 BFGS: 9830 15:40:24 -77.032266 8.030375 BFGS: 9831 15:40:24 -77.032164 8.031352 BFGS: 9832 15:40:24 -77.032062 8.032378 BFGS: 9833 15:40:24 -77.031960 8.033351 BFGS: 9834 15:40:24 -77.031858 8.034381 BFGS: 9835 15:40:24 -77.031756 8.035351 BFGS: 9836 15:40:24 -77.031654 8.036385 BFGS: 9837 15:40:24 -77.031552 8.037350 BFGS: 9838 15:40:24 -77.031450 8.038389 BFGS: 9839 15:40:24 -77.031348 8.039348 BFGS: 9840 15:40:24 -77.031246 8.040393 BFGS: 9841 15:40:24 -77.031144 8.041347 BFGS: 9842 15:40:24 -77.031042 8.042398 BFGS: 9843 15:40:24 -77.030940 8.043344 BFGS: 9844 15:40:24 -77.030838 8.044403 BFGS: 9845 15:40:24 -77.030736 8.045342 BFGS: 9846 15:40:24 -77.030634 8.046409 BFGS: 9847 15:40:24 -77.030532 8.047338 BFGS: 9848 15:40:24 -77.030430 8.048416 BFGS: 9849 15:40:24 -77.030328 8.049334 BFGS: 9850 15:40:24 -77.030226 8.050424 BFGS: 9851 15:40:24 -77.030124 8.051329 BFGS: 9852 15:40:24 -77.030022 8.052433 BFGS: 9853 15:40:24 -77.029920 8.053323 BFGS: 9854 15:40:24 -77.029818 8.054443 BFGS: 9855 15:40:24 -77.029716 8.055316 BFGS: 9856 15:40:24 -77.029614 8.056455 BFGS: 9857 15:40:24 -77.029512 8.057308 BFGS: 9858 15:40:24 -77.029410 8.058468 BFGS: 9859 15:40:24 -77.029308 8.059298 BFGS: 9860 15:40:24 -77.029206 8.060483 BFGS: 9861 15:40:24 -77.029104 8.061286 BFGS: 9862 15:40:24 -77.029002 8.062501 BFGS: 9863 15:40:24 -77.028900 8.063271 BFGS: 9864 15:40:24 -77.028798 8.064521 BFGS: 9865 15:40:24 -77.028695 8.065254 BFGS: 9866 15:40:24 -77.028593 8.066544 BFGS: 9867 15:40:24 -77.028491 8.067234 BFGS: 9868 15:40:24 -77.028389 8.068570 BFGS: 9869 15:40:24 -77.028287 8.069210 BFGS: 9870 15:40:24 -77.028185 8.070601 BFGS: 9871 15:40:24 -77.028083 8.071181 BFGS: 9872 15:40:24 -77.027981 8.072637 BFGS: 9873 15:40:24 -77.027879 8.073148 BFGS: 9874 15:40:24 -77.027777 8.074678 BFGS: 9875 15:40:24 -77.027675 8.075108 BFGS: 9876 15:40:24 -77.027573 8.076726 BFGS: 9877 15:40:24 -77.027471 8.077061 BFGS: 9878 15:40:24 -77.027369 8.078782 BFGS: 9879 15:40:24 -77.027267 8.079006 BFGS: 9880 15:40:24 -77.027165 8.080848 BFGS: 9881 15:40:24 -77.027063 8.080940 BFGS: 9882 15:40:24 -77.026961 8.082924 BFGS: 9883 15:40:24 -77.026858 8.082863 BFGS: 9884 15:40:24 -77.026756 8.085014 BFGS: 9885 15:40:24 -77.026654 8.084772 BFGS: 9886 15:40:24 -77.026552 8.087119 BFGS: 9887 15:40:24 -77.026450 8.086664 BFGS: 9888 15:40:24 -77.026348 8.089242 BFGS: 9889 15:40:24 -77.026246 8.089139 BFGS: 9890 15:40:24 -77.026144 8.090589 BFGS: 9891 15:40:24 -77.026042 8.091419 BFGS: 9892 15:40:24 -77.025940 8.092481 BFGS: 9893 15:40:24 -77.025838 8.093465 BFGS: 9894 15:40:24 -77.025736 8.094469 BFGS: 9895 15:40:24 -77.025634 8.095473 BFGS: 9896 15:40:24 -77.025531 8.096471 BFGS: 9897 15:40:24 -77.025429 8.097475 BFGS: 9898 15:40:24 -77.025327 8.098475 BFGS: 9899 15:40:24 -77.025225 8.099478 BFGS: 9900 15:40:24 -77.025123 8.100479 BFGS: 9901 15:40:24 -77.025021 8.101481 BFGS: 9902 15:40:24 -77.024919 8.102482 BFGS: 9903 15:40:25 -77.024817 8.103484 BFGS: 9904 15:40:25 -77.024715 8.104486 BFGS: 9905 15:40:25 -77.024613 8.105488 BFGS: 9906 15:40:25 -77.024510 8.106489 BFGS: 9907 15:40:25 -77.024408 8.107491 BFGS: 9908 15:40:25 -77.024306 8.108493 BFGS: 9909 15:40:25 -77.024204 8.109495 BFGS: 9910 15:40:25 -77.024102 8.110497 BFGS: 9911 15:40:25 -77.024000 8.111498 BFGS: 9912 15:40:25 -77.023898 8.112500 BFGS: 9913 15:40:25 -77.023796 8.113502 BFGS: 9914 15:40:25 -77.023694 8.114504 BFGS: 9915 15:40:25 -77.023592 8.115506 BFGS: 9916 15:40:25 -77.023489 8.116508 BFGS: 9917 15:40:25 -77.023387 8.117510 BFGS: 9918 15:40:25 -77.023285 8.118512 BFGS: 9919 15:40:25 -77.023183 8.119514 BFGS: 9920 15:40:25 -77.023081 8.120516 BFGS: 9921 15:40:25 -77.022979 8.121517 BFGS: 9922 15:40:25 -77.022877 8.122519 BFGS: 9923 15:40:25 -77.022775 8.123521 BFGS: 9924 15:40:25 -77.022672 8.124523 BFGS: 9925 15:40:25 -77.022570 8.125525 BFGS: 9926 15:40:25 -77.022468 8.126528 BFGS: 9927 15:40:25 -77.022366 8.127530 BFGS: 9928 15:40:25 -77.022264 8.128532 BFGS: 9929 15:40:25 -77.022162 8.129534 BFGS: 9930 15:40:25 -77.022060 8.130536 BFGS: 9931 15:40:25 -77.021958 8.131538 BFGS: 9932 15:40:25 -77.021855 8.132540 BFGS: 9933 15:40:25 -77.021753 8.133542 BFGS: 9934 15:40:25 -77.021651 8.134544 BFGS: 9935 15:40:25 -77.021549 8.135547 BFGS: 9936 15:40:25 -77.021447 8.136549 BFGS: 9937 15:40:25 -77.021345 8.137551 BFGS: 9938 15:40:25 -77.021243 8.138553 BFGS: 9939 15:40:25 -77.021140 8.139555 BFGS: 9940 15:40:25 -77.021038 8.140558 BFGS: 9941 15:40:25 -77.020936 8.141560 BFGS: 9942 15:40:25 -77.020834 8.142562 BFGS: 9943 15:40:25 -77.020732 8.143565 BFGS: 9944 15:40:25 -77.020630 8.144567 BFGS: 9945 15:40:25 -77.020527 8.145569 BFGS: 9946 15:40:25 -77.020425 8.146572 BFGS: 9947 15:40:25 -77.020323 8.147574 BFGS: 9948 15:40:25 -77.020221 8.148576 BFGS: 9949 15:40:25 -77.020119 8.149579 BFGS: 9950 15:40:25 -77.020017 8.150581 BFGS: 9951 15:40:25 -77.019915 8.151583 BFGS: 9952 15:40:25 -77.019812 8.152586 BFGS: 9953 15:40:25 -77.019710 8.153588 BFGS: 9954 15:40:25 -77.019608 8.154591 BFGS: 9955 15:40:25 -77.019506 8.155593 BFGS: 9956 15:40:25 -77.019404 8.156596 BFGS: 9957 15:40:25 -77.019302 8.157598 BFGS: 9958 15:40:25 -77.019199 8.158601 BFGS: 9959 15:40:25 -77.019097 8.159603 BFGS: 9960 15:40:25 -77.018995 8.160606 BFGS: 9961 15:40:25 -77.018893 8.161608 BFGS: 9962 15:40:25 -77.018791 8.162611 BFGS: 9963 15:40:25 -77.018688 8.163614 BFGS: 9964 15:40:25 -77.018586 8.164616 BFGS: 9965 15:40:25 -77.018484 8.165619 BFGS: 9966 15:40:25 -77.018382 8.166621 BFGS: 9967 15:40:25 -77.018280 8.167624 BFGS: 9968 15:40:25 -77.018178 8.168627 BFGS: 9969 15:40:25 -77.018075 8.169629 BFGS: 9970 15:40:25 -77.017973 8.170632 BFGS: 9971 15:40:25 -77.017871 8.171635 BFGS: 9972 15:40:25 -77.017769 8.172638 BFGS: 9973 15:40:25 -77.017667 8.173640 BFGS: 9974 15:40:25 -77.017564 8.174643 BFGS: 9975 15:40:25 -77.017462 8.175646 BFGS: 9976 15:40:25 -77.017360 8.176649 BFGS: 9977 15:40:25 -77.017258 8.177651 BFGS: 9978 15:40:25 -77.017156 8.178654 BFGS: 9979 15:40:25 -77.017053 8.179657 BFGS: 9980 15:40:25 -77.016951 8.180660 BFGS: 9981 15:40:25 -77.016849 8.181663 BFGS: 9982 15:40:25 -77.016747 8.182666 BFGS: 9983 15:40:25 -77.016645 8.183668 BFGS: 9984 15:40:25 -77.016542 8.184671 BFGS: 9985 15:40:25 -77.016440 8.185674 BFGS: 9986 15:40:25 -77.016338 8.186677 BFGS: 9987 15:40:25 -77.016236 8.187680 BFGS: 9988 15:40:25 -77.016134 8.188683 BFGS: 9989 15:40:25 -77.016031 8.189686 BFGS: 9990 15:40:25 -77.015929 8.190689 BFGS: 9991 15:40:25 -77.015827 8.191692 BFGS: 9992 15:40:25 -77.015725 8.192695 BFGS: 9993 15:40:25 -77.015623 8.193698 BFGS: 9994 15:40:25 -77.015520 8.194701 BFGS: 9995 15:40:25 -77.015418 8.195704 BFGS: 9996 15:40:25 -77.015316 8.196707 BFGS: 9997 15:40:25 -77.015214 8.197710 BFGS: 9998 15:40:25 -77.015111 8.198714 BFGS: 9999 15:40:25 -77.015009 8.199717 BFGS: 10000 15:40:25 -77.014907 8.200720 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.338020867263056 eV/Angstrom Maximum stress component: 0.43225808545071254 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'U', 'U', 'U', 'U'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.14682546e-50 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.26038105e-51 5.00000000e-01] [0.00000000e+00 2.50000000e-01 6.23159649e-01] [0.00000000e+00 7.50000000e-01 3.76840351e-01] [5.00000000e-01 7.50000000e-01 1.23159649e-01] [5.00000000e-01 2.50000000e-01 8.76840351e-01] [7.77419617e-36 9.70136767e-01 1.94588178e-01] [9.32414976e-36 5.29863233e-01 1.94588178e-01] [0.00000000e+00 4.70136767e-01 8.05411822e-01] [0.00000000e+00 2.98632325e-02 8.05411822e-01] [5.00000000e-01 4.70136767e-01 6.94588178e-01] [5.00000000e-01 2.98632325e-02 6.94588178e-01] [5.00000000e-01 9.70136767e-01 3.05411822e-01] [5.00000000e-01 5.29863233e-01 3.05411822e-01] [0.00000000e+00 2.50000000e-01 3.96563498e-01] [0.00000000e+00 7.50000000e-01 6.03436502e-01] [5.00000000e-01 7.50000000e-01 8.96563498e-01] [5.00000000e-01 2.50000000e-01 1.03436502e-01]] cellpar = Cell([[4.777682276730359, 1.0717946184545888e-35, -5.748492730560178e-99], [-1.3021536416440003e-35, 5.8241580523572, -8.700874345135903e-65], [-8.87526279346016e-115, 6.90123513293808e-63, 13.740449732423569]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.41497068e-62 -3.76377393e-26 -8.33802087e+00] [-8.41497068e-62 3.76377393e-26 8.33802087e+00] [ 8.41497068e-62 -3.76377393e-26 -8.33802087e+00] [-8.41497068e-62 3.76377393e-26 8.33802087e+00] [-2.06601791e-36 9.24070284e-01 1.83950738e+00] [ 2.06601791e-36 -9.24070284e-01 1.83950738e+00] [-2.06601791e-36 9.24070284e-01 -1.83950738e+00] [ 2.06601791e-36 -9.24070284e-01 -1.83950738e+00] [-2.06601791e-36 9.24070284e-01 1.83950738e+00] [ 2.06601791e-36 -9.24070284e-01 1.83950738e+00] [-2.06601791e-36 9.24070284e-01 -1.83950738e+00] [ 2.06601791e-36 -9.24070284e-01 -1.83950738e+00] [ 8.41497068e-62 -3.76377393e-26 -7.41785825e-01] [-8.41497068e-62 3.76377393e-26 7.41785825e-01] [ 8.41497068e-62 -3.76377393e-26 -7.41785825e-01] [-8.41497068e-62 3.76377393e-26 7.41785825e-01]] stress = [-4.32258085e-01 3.16687608e-01 6.80202454e-02 3.63087434e-64 1.13912070e-94 -2.26800427e-31] energy per atom = -3.8507453473093056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0