element(s): ['Ge'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.255', '0.63110751', '0.61425176', '0.78394007', '0.17901152', '0.65407394'] Parameter values for parameter set 1: ['10.0544', '0.52532225', '0.57835376', '0.22161517', '0.98590077', '0.72156659'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.78394007 0. 0. ] [0. 0.17901152 0.65407394]] spacegroup = 64 cell = [[9.255, 0, 0], [0, 5.8409, 0], [0, 0, 5.6849]] ========================================= Step Time Energy fmax BFGS: 0 15:37:53 3.179973 6.481751 BFGS: 1 15:37:53 1.188718 5.639955 BFGS: 2 15:37:53 -0.272612 4.623633 BFGS: 3 15:37:53 -1.203185 3.632927 BFGS: 4 15:37:53 -1.803826 2.758301 BFGS: 5 15:37:53 -2.205566 2.002530 BFGS: 6 15:37:53 -2.474996 1.352529 BFGS: 7 15:37:53 -2.649987 0.908318 BFGS: 8 15:37:53 -2.755547 0.573723 BFGS: 9 15:37:53 -2.809130 0.328462 BFGS: 10 15:37:53 -2.836856 0.306940 BFGS: 11 15:37:53 -2.872169 0.333200 BFGS: 12 15:37:53 -2.915395 0.349030 BFGS: 13 15:37:53 -2.962078 0.438181 BFGS: 14 15:37:53 -3.014970 0.509054 BFGS: 15 15:37:53 -3.075647 0.555424 BFGS: 16 15:37:53 -3.146926 0.578770 BFGS: 17 15:37:53 -3.231742 0.589535 BFGS: 18 15:37:53 -3.315180 0.724175 BFGS: 19 15:37:53 -3.399649 0.824026 BFGS: 20 15:37:53 -3.484753 0.893574 BFGS: 21 15:37:53 -3.569005 0.937227 BFGS: 22 15:37:53 -3.650923 0.958046 BFGS: 23 15:37:53 -3.730647 0.964311 BFGS: 24 15:37:53 -3.807552 0.958591 BFGS: 25 15:37:53 -3.881266 0.943733 BFGS: 26 15:37:53 -3.951617 0.922429 BFGS: 27 15:37:53 -4.018576 0.897025 BFGS: 28 15:37:53 -4.082225 0.869456 BFGS: 29 15:37:53 -4.142725 0.841257 BFGS: 30 15:37:53 -4.200288 0.813588 BFGS: 31 15:37:53 -4.255160 0.787280 BFGS: 32 15:37:53 -4.307596 0.762890 BFGS: 33 15:37:53 -4.357856 0.740745 BFGS: 34 15:37:53 -4.406187 0.720999 BFGS: 35 15:37:53 -4.452824 0.703668 BFGS: 36 15:37:53 -4.497980 0.688672 BFGS: 37 15:37:53 -4.541848 0.675865 BFGS: 38 15:37:53 -4.584598 0.665059 BFGS: 39 15:37:53 -4.626379 0.656047 BFGS: 40 15:37:53 -4.667321 0.648614 BFGS: 41 15:37:53 -4.707534 0.642547 BFGS: 42 15:37:53 -4.747113 0.637648 BFGS: 43 15:37:53 -4.786136 0.633733 BFGS: 44 15:37:53 -4.824670 0.630637 BFGS: 45 15:37:53 -4.862770 0.628214 BFGS: 46 15:37:53 -4.900483 0.626336 BFGS: 47 15:37:53 -4.937845 0.624897 BFGS: 48 15:37:53 -4.974889 0.623803 BFGS: 49 15:37:53 -5.011640 0.622979 BFGS: 50 15:37:53 -5.048118 0.622361 BFGS: 51 15:37:53 -5.084341 0.621900 BFGS: 52 15:37:53 -5.120324 0.621552 BFGS: 53 15:37:53 -5.156078 0.621285 BFGS: 54 15:37:53 -5.191613 0.621074 BFGS: 55 15:37:53 -5.226937 0.620898 BFGS: 56 15:37:53 -5.262057 0.620742 BFGS: 57 15:37:53 -5.296980 0.620593 BFGS: 58 15:37:53 -5.331710 0.620443 BFGS: 59 15:37:53 -5.366252 0.620285 BFGS: 60 15:37:53 -5.400610 0.620115 BFGS: 61 15:37:53 -5.434788 0.619929 BFGS: 62 15:37:53 -5.468790 0.619724 BFGS: 63 15:37:53 -5.502618 0.619500 BFGS: 64 15:37:53 -5.536275 0.619255 BFGS: 65 15:37:53 -5.569764 0.618988 BFGS: 66 15:37:53 -5.603087 0.618700 BFGS: 67 15:37:53 -5.636248 0.618390 BFGS: 68 15:37:53 -5.669248 0.618059 BFGS: 69 15:37:53 -5.702090 0.617706 BFGS: 70 15:37:53 -5.734775 0.617333 BFGS: 71 15:37:53 -5.767306 0.616939 BFGS: 72 15:37:53 -5.799685 0.616525 BFGS: 73 15:37:53 -5.831914 0.616091 BFGS: 74 15:37:53 -5.863995 0.615638 BFGS: 75 15:37:53 -5.895929 0.615166 BFGS: 76 15:37:53 -5.927718 0.614676 BFGS: 77 15:37:53 -5.959365 0.614168 BFGS: 78 15:37:53 -7.174337 0.631559 BFGS: 79 15:37:53 -7.205783 0.628159 BFGS: 80 15:37:53 -7.237224 0.625368 BFGS: 81 15:37:53 -7.268635 0.623060 BFGS: 82 15:37:53 -7.299995 0.621140 BFGS: 83 15:37:53 -11.344230 2.503029 BFGS: 84 15:37:53 -11.374183 2.530143 BFGS: 85 15:37:53 -11.404175 2.555844 BFGS: 86 15:37:53 -11.434222 2.580254 BFGS: 87 15:37:53 -11.464337 2.603481 BFGS: 88 15:37:53 -11.494528 2.625622 BFGS: 89 15:37:53 -11.524802 2.646764 BFGS: 90 15:37:53 -11.555160 2.666984 BFGS: 91 15:37:53 -11.585604 2.686355 BFGS: 92 15:37:53 -11.616133 2.704940 BFGS: 93 15:37:53 -11.646746 2.722801 BFGS: 94 15:37:53 -11.677437 2.739993 BFGS: 95 15:37:53 -11.708203 2.756572 BFGS: 96 15:37:53 -11.739035 2.772591 BFGS: 97 15:37:53 -11.769924 2.788110 BFGS: 98 15:37:53 -14.466397 4.017125 BFGS: 99 15:37:53 -14.496612 4.022130 BFGS: 100 15:37:53 -14.527109 4.026704 BFGS: 101 15:37:53 -19.779033 7.687874 BFGS: 102 15:37:53 -19.809868 7.708232 BFGS: 103 15:37:53 -19.841096 7.728361 BFGS: 104 15:37:53 -19.872722 7.748258 BFGS: 105 15:37:53 -19.904753 7.767919 BFGS: 106 15:37:53 -19.937194 7.787339 BFGS: 107 15:37:53 -19.970050 7.806512 BFGS: 108 15:37:53 -26.906333 11.987042 BFGS: 109 15:37:53 -27.002433 12.006285 BFGS: 110 15:37:53 -27.095008 12.044744 BFGS: 111 15:37:53 -27.173643 12.064499 BFGS: 112 15:37:53 -27.248573 12.085176 BFGS: 113 15:37:53 -27.321000 12.106500 BFGS: 114 15:37:53 -27.391776 12.128269 BFGS: 115 15:37:53 -32.020962 14.596438 BFGS: 116 15:37:53 -32.086943 14.616755 BFGS: 117 15:37:53 -32.154065 14.637243 BFGS: 118 15:37:53 -32.222494 14.657897 BFGS: 119 15:37:53 -32.292402 14.678707 BFGS: 120 15:37:53 -32.363969 14.699656 BFGS: 121 15:37:53 -32.437378 14.720721 BFGS: 122 15:37:53 -32.512815 14.741874 BFGS: 123 15:37:53 -32.590468 14.763080 BFGS: 124 15:37:53 -32.670521 14.784300 BFGS: 125 15:37:53 -32.753153 14.805487 BFGS: 126 15:37:53 -32.838536 14.826588 BFGS: 127 15:37:53 -32.926835 14.847547 BFGS: 128 15:37:53 -33.018203 14.868300 BFGS: 129 15:37:53 -33.112782 14.888781 BFGS: 130 15:37:53 -33.210699 14.908918 BFGS: 131 15:37:53 -33.312069 14.928637 BFGS: 132 15:37:53 -33.416993 14.947860 BFGS: 133 15:37:53 -33.525556 14.966506 BFGS: 134 15:37:53 -33.637830 14.984492 BFGS: 135 15:37:53 -33.753873 15.001736 BFGS: 136 15:37:53 -33.872908 15.018044 BFGS: 137 15:37:53 -28.272420 11.256037 BFGS: 138 15:37:53 -28.376364 11.260768 BFGS: 139 15:37:53 -28.481889 11.264406 BFGS: 140 15:37:53 -28.588965 11.266933 BFGS: 141 15:37:53 -28.697558 11.268329 BFGS: 142 15:37:53 -28.807639 11.268576 BFGS: 143 15:37:53 -28.919178 11.267656 BFGS: 144 15:37:53 -29.032144 11.265551 BFGS: 145 15:37:53 -29.146509 11.262243 BFGS: 146 15:37:53 -29.262243 11.257716 BFGS: 147 15:37:53 -29.379320 11.251951 BFGS: 148 15:37:53 -29.497709 11.244931 BFGS: 149 15:37:53 -29.617384 11.236641 BFGS: 150 15:37:53 -29.738318 11.227062 BFGS: 151 15:37:53 -29.860483 11.216181 BFGS: 152 15:37:54 -29.983851 11.203980 BFGS: 153 15:37:54 -30.108397 11.190444 BFGS: 154 15:37:54 -30.234092 11.175559 BFGS: 155 15:37:54 -30.360911 11.159309 BFGS: 156 15:37:54 -30.488826 11.141682 BFGS: 157 15:37:54 -30.617810 11.122663 BFGS: 158 15:37:54 -30.747836 11.102241 BFGS: 159 15:37:54 -30.878876 11.080401 BFGS: 160 15:37:54 -31.010904 11.057134 BFGS: 161 15:37:54 -31.143891 11.032428 BFGS: 162 15:37:54 -31.277810 11.006273 BFGS: 163 15:37:54 -31.412631 10.978660 BFGS: 164 15:37:54 -31.548326 10.949580 BFGS: 165 15:37:54 -31.684867 10.919026 BFGS: 166 15:37:54 -31.822223 10.886991 BFGS: 167 15:37:54 -31.960365 10.853470 BFGS: 168 15:37:54 -32.099263 10.818457 BFGS: 169 15:37:54 -32.238885 10.781950 BFGS: 170 15:37:54 -32.379200 10.743945 BFGS: 171 15:37:54 -32.520177 10.704443 BFGS: 172 15:37:54 -32.661782 10.663442 BFGS: 173 15:37:54 -32.803984 10.620944 BFGS: 174 15:37:54 -32.946749 10.576951 BFGS: 175 15:37:54 -33.090043 10.531468 BFGS: 176 15:37:54 -33.233832 10.484500 BFGS: 177 15:37:54 -33.378080 10.436054 BFGS: 178 15:37:54 -33.522753 10.386137 BFGS: 179 15:37:54 -33.667814 10.334760 BFGS: 180 15:37:54 -33.813227 10.281934 BFGS: 181 15:37:54 -33.958956 10.227672 BFGS: 182 15:37:54 -34.104963 10.171988 BFGS: 183 15:37:54 -34.251211 10.114898 BFGS: 184 15:37:54 -34.397664 10.056420 BFGS: 185 15:37:54 -34.544284 9.996571 BFGS: 186 15:37:54 -34.691044 9.935367 BFGS: 187 15:37:54 -34.837888 9.872840 BFGS: 188 15:37:54 -34.984770 9.809021 BFGS: 189 15:37:54 -35.131643 9.743939 BFGS: 190 15:37:54 -35.278461 9.677630 BFGS: 191 15:37:54 -35.425177 9.610126 BFGS: 192 15:37:54 -35.571744 9.541464 BFGS: 193 15:37:54 -35.718115 9.471683 BFGS: 194 15:37:54 -35.864242 9.400822 BFGS: 195 15:37:54 -36.010079 9.328923 BFGS: 196 15:37:54 -36.155579 9.256029 BFGS: 197 15:37:54 -36.300692 9.182184 BFGS: 198 15:37:54 -36.445372 9.107436 BFGS: 199 15:37:54 -36.589570 9.031831 BFGS: 200 15:37:54 -36.733239 8.955418 BFGS: 201 15:37:54 -36.876330 8.878249 BFGS: 202 15:37:54 -37.018795 8.800373 BFGS: 203 15:37:54 -37.160584 8.721844 BFGS: 204 15:37:54 -37.301648 8.642713 BFGS: 205 15:37:54 -37.441938 8.563033 BFGS: 206 15:37:54 -37.581402 8.482859 BFGS: 207 15:37:54 -37.719989 8.402242 BFGS: 208 15:37:54 -37.857644 8.321237 BFGS: 209 15:37:54 -37.994314 8.239894 BFGS: 210 15:37:54 -38.129940 8.158265 BFGS: 211 15:37:54 -38.264464 8.076399 BFGS: 212 15:37:54 -38.397823 7.994343 BFGS: 213 15:37:54 -38.529953 7.912143 BFGS: 214 15:37:54 -38.660785 7.829841 BFGS: 215 15:37:54 -38.790246 7.747477 BFGS: 216 15:37:54 -38.918262 7.665085 BFGS: 217 15:37:54 -39.044752 7.582698 BFGS: 218 15:37:54 -39.169634 7.500346 BFGS: 219 15:37:54 -39.292821 7.418051 BFGS: 220 15:37:54 -39.414225 7.335836 BFGS: 221 15:37:54 -39.533755 7.253718 BFGS: 222 15:37:54 -39.651322 7.171712 BFGS: 223 15:37:54 -39.766837 7.089833 BFGS: 224 15:37:54 -39.880214 7.008093 BFGS: 225 15:37:54 -39.991375 6.926505 BFGS: 226 15:37:54 -40.100245 6.845087 BFGS: 227 15:37:54 -40.206763 6.763857 BFGS: 228 15:37:54 -40.310878 6.682841 BFGS: 229 15:37:54 -40.412554 6.602070 BFGS: 230 15:37:54 -40.511768 6.521584 BFGS: 231 15:37:54 -40.608515 6.441432 BFGS: 232 15:37:54 -40.702807 6.361670 BFGS: 233 15:37:54 -40.794670 6.282367 BFGS: 234 15:37:54 -40.884147 6.203596 BFGS: 235 15:37:54 -40.971296 6.125442 BFGS: 236 15:37:54 -41.055733 6.048412 BFGS: 237 15:37:54 -41.137135 5.973006 BFGS: 238 15:37:54 -41.215679 5.899277 BFGS: 239 15:37:54 -41.291546 5.827271 BFGS: 240 15:37:54 -41.364914 5.757029 BFGS: 241 15:37:54 -41.435959 5.688579 BFGS: 242 15:37:54 -41.504847 5.621944 BFGS: 243 15:37:54 -41.571738 5.557138 BFGS: 244 15:37:54 -41.636780 5.494167 BFGS: 245 15:37:54 -41.700112 5.433029 BFGS: 246 15:37:54 -41.761862 5.373715 BFGS: 247 15:37:54 -41.822147 5.316212 BFGS: 248 15:37:54 -41.881074 5.260498 BFGS: 249 15:37:54 -41.938738 5.206551 BFGS: 250 15:37:54 -41.995228 5.154340 BFGS: 251 15:37:54 -42.050622 5.103834 BFGS: 252 15:37:54 -42.104990 5.054996 BFGS: 253 15:37:54 -42.158394 5.007790 BFGS: 254 15:37:54 -42.210891 4.962175 BFGS: 255 15:37:54 -42.262530 4.918109 BFGS: 256 15:37:54 -42.313355 4.875551 BFGS: 257 15:37:54 -42.363404 4.834457 BFGS: 258 15:37:54 -42.412712 4.794781 BFGS: 259 15:37:54 -42.461308 4.756481 BFGS: 260 15:37:54 -42.509219 4.719511 BFGS: 261 15:37:54 -42.556467 4.683826 BFGS: 262 15:37:54 -42.603072 4.649383 BFGS: 263 15:37:54 -42.649050 4.616136 BFGS: 264 15:37:54 -42.694418 4.584042 BFGS: 265 15:37:54 -42.739186 4.553058 BFGS: 266 15:37:54 -42.783368 4.523142 BFGS: 267 15:37:54 -42.826970 4.494251 BFGS: 268 15:37:54 -42.870003 4.466344 BFGS: 269 15:37:54 -42.912472 4.439381 BFGS: 270 15:37:54 -42.954384 4.413323 BFGS: 271 15:37:54 -42.995743 4.388132 BFGS: 272 15:37:54 -43.036555 4.363769 BFGS: 273 15:37:54 -43.076823 4.340199 BFGS: 274 15:37:54 -43.116551 4.317385 BFGS: 275 15:37:54 -43.155743 4.295294 BFGS: 276 15:37:54 -43.194402 4.273892 BFGS: 277 15:37:54 -43.232531 4.253146 BFGS: 278 15:37:54 -43.270133 4.233025 BFGS: 279 15:37:54 -43.307213 4.213499 BFGS: 280 15:37:54 -43.343774 4.194539 BFGS: 281 15:37:54 -43.379819 4.176116 BFGS: 282 15:37:54 -43.415354 4.158202 BFGS: 283 15:37:54 -43.450382 4.140772 BFGS: 284 15:37:54 -43.484908 4.123800 BFGS: 285 15:37:54 -43.518938 4.107261 BFGS: 286 15:37:54 -43.552477 4.091133 BFGS: 287 15:37:54 -43.585532 4.075391 BFGS: 288 15:37:54 -43.618108 4.060014 BFGS: 289 15:37:54 -43.650213 4.044981 BFGS: 290 15:37:54 -43.681855 4.030270 BFGS: 291 15:37:54 -43.713040 4.015863 BFGS: 292 15:37:54 -43.743777 4.001739 BFGS: 293 15:37:54 -43.774076 3.987881 BFGS: 294 15:37:54 -43.803944 3.974269 BFGS: 295 15:37:54 -43.833392 3.960886 BFGS: 296 15:37:54 -43.862430 3.947714 BFGS: 297 15:37:54 -43.891067 3.934737 BFGS: 298 15:37:54 -43.919316 3.921938 BFGS: 299 15:37:54 -43.947186 3.909300 BFGS: 300 15:37:54 -43.974689 3.896807 BFGS: 301 15:37:54 -44.001837 3.884442 BFGS: 302 15:37:54 -44.028644 3.872190 BFGS: 303 15:37:54 -44.055120 3.860036 BFGS: 304 15:37:54 -44.081280 3.847962 BFGS: 305 15:37:54 -44.107136 3.835953 BFGS: 306 15:37:54 -44.132702 3.823992 BFGS: 307 15:37:54 -44.157992 3.812064 BFGS: 308 15:37:54 -44.183021 3.800152 BFGS: 309 15:37:54 -44.207803 3.788239 BFGS: 310 15:37:54 -44.232352 3.776309 BFGS: 311 15:37:54 -44.256684 3.764344 BFGS: 312 15:37:54 -44.280815 3.752326 BFGS: 313 15:37:54 -44.304759 3.740237 BFGS: 314 15:37:54 -44.328533 3.728059 BFGS: 315 15:37:54 -44.352154 3.715773 BFGS: 316 15:37:54 -44.375636 3.703358 BFGS: 317 15:37:54 -44.398997 3.690796 BFGS: 318 15:37:54 -44.422253 3.678064 BFGS: 319 15:37:54 -44.445421 3.665141 BFGS: 320 15:37:54 -44.468518 3.652005 BFGS: 321 15:37:54 -44.491562 3.638633 BFGS: 322 15:37:54 -44.514495 3.625043 BFGS: 323 15:37:54 -44.537277 3.611247 BFGS: 324 15:37:54 -44.559929 3.597222 BFGS: 325 15:37:54 -44.582469 3.582942 BFGS: 326 15:37:54 -44.604917 3.568380 BFGS: 327 15:37:54 -44.627293 3.553505 BFGS: 328 15:37:54 -44.649615 3.538274 BFGS: 329 15:37:54 -44.671900 3.522661 BFGS: 330 15:37:54 -44.694165 3.506644 BFGS: 331 15:37:54 -44.716428 3.490199 BFGS: 332 15:37:54 -44.738704 3.473304 BFGS: 333 15:37:54 -44.761007 3.455934 BFGS: 334 15:37:54 -44.783354 3.438066 BFGS: 335 15:37:54 -44.805756 3.419674 BFGS: 336 15:37:54 -44.828229 3.400735 BFGS: 337 15:37:54 -44.850783 3.381222 BFGS: 338 15:37:54 -44.873430 3.361110 BFGS: 339 15:37:54 -44.896182 3.340372 BFGS: 340 15:37:54 -44.919047 3.318983 BFGS: 341 15:37:54 -44.942036 3.296914 BFGS: 342 15:37:54 -44.965156 3.274138 BFGS: 343 15:37:54 -44.988416 3.250627 BFGS: 344 15:37:54 -45.011822 3.226352 BFGS: 345 15:37:54 -45.035379 3.201285 BFGS: 346 15:37:54 -45.059094 3.175394 BFGS: 347 15:37:54 -45.082969 3.148650 BFGS: 348 15:37:54 -45.107009 3.121021 BFGS: 349 15:37:54 -45.131215 3.092475 BFGS: 350 15:37:54 -45.155590 3.062980 BFGS: 351 15:37:54 -45.180133 3.032501 BFGS: 352 15:37:54 -45.204844 3.001004 BFGS: 353 15:37:54 -45.229722 2.968455 BFGS: 354 15:37:54 -45.254763 2.934816 BFGS: 355 15:37:54 -45.279966 2.900050 BFGS: 356 15:37:55 -45.305323 2.864119 BFGS: 357 15:37:55 -45.330831 2.826983 BFGS: 358 15:37:55 -45.356482 2.788602 BFGS: 359 15:37:55 -45.382266 2.748933 BFGS: 360 15:37:55 -45.408176 2.707934 BFGS: 361 15:37:55 -45.434199 2.665559 BFGS: 362 15:37:55 -45.460323 2.621764 BFGS: 363 15:37:55 -45.486535 2.576501 BFGS: 364 15:37:55 -45.512818 2.529720 BFGS: 365 15:37:55 -45.539156 2.481372 BFGS: 366 15:37:55 -45.565529 2.431404 BFGS: 367 15:37:55 -45.591917 2.379762 BFGS: 368 15:37:55 -45.618297 2.326391 BFGS: 369 15:37:55 -45.644644 2.271232 BFGS: 370 15:37:55 -45.670933 2.214226 BFGS: 371 15:37:55 -45.697133 2.155310 BFGS: 372 15:37:55 -45.723215 2.094420 BFGS: 373 15:37:55 -45.749145 2.031488 BFGS: 374 15:37:55 -25.306026 5.058867 BFGS: 375 15:37:55 -25.331932 4.997514 BFGS: 376 15:37:55 -25.358774 4.934006 BFGS: 377 15:37:55 -25.386636 4.868259 BFGS: 378 15:37:55 -25.415604 4.800189 BFGS: 379 15:37:55 -25.445765 4.729717 BFGS: 380 15:37:55 -25.477205 4.656770 BFGS: 381 15:37:55 -25.510012 4.581277 BFGS: 382 15:37:55 -25.544276 4.503175 BFGS: 383 15:37:55 -25.580083 4.422410 BFGS: 384 15:37:55 -25.617525 4.338932 BFGS: 385 15:37:55 -25.656690 4.252704 BFGS: 386 15:37:55 -25.697669 4.163699 BFGS: 387 15:37:55 -25.740555 4.071902 BFGS: 388 15:37:55 -25.785439 3.977310 BFGS: 389 15:37:55 -25.832414 3.879940 BFGS: 390 15:37:55 -25.881575 3.779824 BFGS: 391 15:37:55 -25.933018 3.677016 BFGS: 392 15:37:55 -25.986838 3.571594 BFGS: 393 15:37:55 -26.043133 3.463661 BFGS: 394 15:37:55 -26.102000 3.353353 BFGS: 395 15:37:55 -26.163539 3.240834 BFGS: 396 15:37:55 -26.227846 3.126309 BFGS: 397 15:37:55 -26.295016 3.010017 BFGS: 398 15:37:55 -26.365140 2.892237 BFGS: 399 15:37:55 -26.438302 2.773283 BFGS: 400 15:37:55 -26.514573 2.653499 BFGS: 401 15:37:55 -26.594005 2.533249 BFGS: 402 15:37:55 -26.669223 2.423519 BFGS: 403 15:37:55 -26.736621 2.328532 BFGS: 404 15:37:55 -26.797851 2.244867 BFGS: 405 15:37:55 -26.854088 2.170109 BFGS: 406 15:37:55 -26.906198 2.102497 BFGS: 407 15:37:55 -26.954834 2.040714 BFGS: 408 15:37:55 -27.000503 1.983750 BFGS: 409 15:37:55 -27.043605 1.930820 BFGS: 410 15:37:55 -27.084459 1.881297 BFGS: 411 15:37:55 -27.123329 1.834681 BFGS: 412 15:37:55 -27.160429 1.790560 BFGS: 413 15:37:55 -27.195938 1.748597 BFGS: 414 15:37:55 -27.230009 1.708510 BFGS: 415 15:37:55 -27.262769 1.670065 BFGS: 416 15:37:55 -27.294329 1.633060 BFGS: 417 15:37:55 -27.324782 1.597325 BFGS: 418 15:37:55 -27.354210 1.562715 BFGS: 419 15:37:55 -27.382685 1.529103 BFGS: 420 15:37:55 -27.410269 1.496379 BFGS: 421 15:37:55 -27.437016 1.464449 BFGS: 422 15:37:55 -27.462975 1.433230 BFGS: 423 15:37:55 -27.488188 1.402647 BFGS: 424 15:37:55 -27.512694 1.372637 BFGS: 425 15:37:55 -27.536524 1.343143 BFGS: 426 15:37:55 -27.559710 1.314114 BFGS: 427 15:37:55 -27.582278 1.285506 BFGS: 428 15:37:55 -27.604251 1.257279 BFGS: 429 15:37:55 -27.625653 1.229398 BFGS: 430 15:37:55 -27.646500 1.201830 BFGS: 431 15:37:55 -27.666812 1.174549 BFGS: 432 15:37:55 -27.686602 1.147528 BFGS: 433 15:37:55 -27.705887 1.120746 BFGS: 434 15:37:55 -27.724677 1.094200 BFGS: 435 15:37:55 -27.742986 1.067905 BFGS: 436 15:37:55 -27.760825 1.041855 BFGS: 437 15:37:55 -27.778203 1.016037 BFGS: 438 15:37:55 -27.795130 0.990441 BFGS: 439 15:37:55 -27.811615 0.965054 BFGS: 440 15:37:55 -27.827665 0.939866 BFGS: 441 15:37:55 -27.843289 0.914865 BFGS: 442 15:37:55 -27.858492 0.890043 BFGS: 443 15:37:55 -27.873282 0.865391 BFGS: 444 15:37:55 -27.887663 0.840898 BFGS: 445 15:37:55 -27.901642 0.816559 BFGS: 446 15:37:55 -27.915223 0.792365 BFGS: 447 15:37:55 -27.928412 0.768309 BFGS: 448 15:37:55 -27.941214 0.744385 BFGS: 449 15:37:55 -27.953632 0.720589 BFGS: 450 15:37:55 -27.965672 0.696913 BFGS: 451 15:37:55 -27.977338 0.673355 BFGS: 452 15:37:55 -27.988633 0.649911 BFGS: 453 15:37:55 -27.999563 0.626576 BFGS: 454 15:37:55 -28.010132 0.603349 BFGS: 455 15:37:55 -28.020344 0.580229 BFGS: 456 15:37:55 -28.030204 0.557213 BFGS: 457 15:37:55 -28.039716 0.534304 BFGS: 458 15:37:55 -28.048886 0.511500 BFGS: 459 15:37:55 -28.057720 0.488806 BFGS: 460 15:37:55 -28.066222 0.466225 BFGS: 461 15:37:55 -28.074400 0.443762 BFGS: 462 15:37:55 -28.082260 0.421424 BFGS: 463 15:37:55 -28.089810 0.399221 BFGS: 464 15:37:55 -28.097057 0.377163 BFGS: 465 15:37:55 -28.104010 0.355265 BFGS: 466 15:37:55 -28.110679 0.333545 BFGS: 467 15:37:55 -28.117075 0.336036 BFGS: 468 15:37:55 -28.123208 0.352141 BFGS: 469 15:37:55 -28.129092 0.367249 BFGS: 470 15:37:55 -28.134740 0.381278 BFGS: 471 15:37:55 -28.140166 0.394136 BFGS: 472 15:37:55 -28.145387 0.405720 BFGS: 473 15:37:55 -28.150418 0.415918 BFGS: 474 15:37:55 -28.155278 0.424608 BFGS: 475 15:37:55 -28.159983 0.431659 BFGS: 476 15:37:55 -28.164458 0.436823 BFGS: 477 15:37:55 -28.168570 0.439930 BFGS: 478 15:37:55 -28.172380 0.441123 BFGS: 479 15:37:55 -28.175942 0.440546 BFGS: 480 15:37:55 -28.179296 0.438335 BFGS: 481 15:37:55 -28.182474 0.434622 BFGS: 482 15:37:55 -28.185502 0.429532 BFGS: 483 15:37:55 -28.188398 0.423179 BFGS: 484 15:37:55 -28.191178 0.415672 BFGS: 485 15:37:55 -28.193850 0.407109 BFGS: 486 15:37:55 -28.196424 0.397583 BFGS: 487 15:37:55 -28.198904 0.387179 BFGS: 488 15:37:55 -28.201294 0.375974 BFGS: 489 15:37:55 -28.203595 0.364043 BFGS: 490 15:37:55 -28.205808 0.351451 BFGS: 491 15:37:55 -28.207934 0.338262 BFGS: 492 15:37:55 -28.209971 0.324534 BFGS: 493 15:37:55 -28.211918 0.310320 BFGS: 494 15:37:55 -28.213775 0.295672 BFGS: 495 15:37:55 -28.215539 0.280636 BFGS: 496 15:37:55 -28.217210 0.265257 BFGS: 497 15:37:55 -28.218786 0.249576 BFGS: 498 15:37:55 -28.220265 0.233632 BFGS: 499 15:37:55 -28.221646 0.217462 BFGS: 500 15:37:55 -28.222929 0.201104 BFGS: 501 15:37:55 -28.224112 0.184592 BFGS: 502 15:37:55 -28.225195 0.167962 BFGS: 503 15:37:55 -28.226177 0.151252 BFGS: 504 15:37:55 -28.227059 0.134500 BFGS: 505 15:37:55 -28.227840 0.117751 BFGS: 506 15:37:55 -28.228522 0.101054 BFGS: 507 15:37:55 -28.229107 0.084469 BFGS: 508 15:37:55 -28.229597 0.068069 BFGS: 509 15:37:55 -28.229996 0.051954 BFGS: 510 15:37:55 -28.230309 0.043620 BFGS: 511 15:37:55 -28.230546 0.046376 BFGS: 512 15:37:55 -28.230721 0.048716 BFGS: 513 15:37:55 -28.230857 0.050279 BFGS: 514 15:37:55 -28.230986 0.050519 BFGS: 515 15:37:55 -28.231136 0.048961 BFGS: 516 15:37:55 -28.231309 0.045747 BFGS: 517 15:37:55 -28.231499 0.041115 BFGS: 518 15:37:55 -28.231695 0.035299 BFGS: 519 15:37:55 -28.231879 0.028585 BFGS: 520 15:37:55 -28.232031 0.021326 BFGS: 521 15:37:55 -28.232139 0.013918 BFGS: 522 15:37:55 -28.232201 0.006773 BFGS: 523 15:37:55 -28.232220 0.002130 BFGS: 524 15:37:55 -28.232221 0.001761 BFGS: 525 15:37:55 -28.232222 0.000547 BFGS: 526 15:37:55 -28.232222 0.000085 BFGS: 527 15:37:55 -28.232222 0.000008 BFGS: 528 15:37:55 -28.232222 0.000001 BFGS: 529 15:37:55 -28.232222 0.000000 BFGS: 530 15:37:55 -28.232222 0.000000 Minimization converged after 530 steps. Maximum force component: 3.212604087027144e-10 eV/Angstrom Maximum stress component: 6.146244478198903e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[7.68642704e-01 0.00000000e+00 3.35071079e-32] [2.31357296e-01 5.00000000e-01 5.00000000e-01] [2.68642704e-01 5.00000000e-01 1.19882196e-32] [7.31357296e-01 0.00000000e+00 5.00000000e-01] [2.31357296e-01 5.07532036e-31 1.04772518e-31] [7.68642704e-01 5.00000000e-01 5.00000000e-01] [7.31357296e-01 5.00000000e-01 0.00000000e+00] [2.68642704e-01 0.00000000e+00 5.00000000e-01] [2.87902243e-16 3.92982879e-01 6.42883566e-01] [2.87902243e-16 1.07017121e-01 1.42883566e-01] [2.87902243e-16 8.92982879e-01 8.57116434e-01] [2.87902243e-16 6.07017121e-01 3.57116434e-01] [5.00000000e-01 8.92982879e-01 6.42883566e-01] [5.00000000e-01 6.07017121e-01 1.42883566e-01] [5.00000000e-01 3.92982879e-01 8.57116434e-01] [5.00000000e-01 1.07017121e-01 3.57116434e-01]] cellpar = Cell([[7.679225442241157, 6.13639269907115e-36, 0.0], [1.1515517129583503e-35, 9.475314772138358, 0.0], [0.0, 0.0, 10.210025841404924]]) forces = [[-3.21260409e-10 -2.56715998e-46 0.00000000e+00] [ 3.21260409e-10 2.33584543e-31 0.00000000e+00] [-3.21260409e-10 -2.56715998e-46 0.00000000e+00] [ 3.21260409e-10 1.16792272e-31 6.29241424e-32] [ 3.21260409e-10 1.45990340e-31 -4.71931068e-32] [-3.21260409e-10 -2.56715998e-46 0.00000000e+00] [ 3.21260409e-10 2.33584543e-31 0.00000000e+00] [-3.21260409e-10 -2.56715998e-46 0.00000000e+00] [-1.60259666e-46 -1.31866486e-10 1.89713183e-10] [-1.89307523e-31 1.31866486e-10 1.89713183e-10] [-1.60259666e-46 -1.31866486e-10 -1.89713183e-10] [ 1.60259666e-46 1.31866486e-10 -1.89713183e-10] [ 1.89307523e-31 -1.31866486e-10 1.89713183e-10] [ 1.60259666e-46 1.31866486e-10 1.89713183e-10] [-1.60259666e-46 -1.31866486e-10 -1.89713183e-10] [ 1.60259666e-46 1.31866486e-10 -1.89713183e-10]] stress = [-6.14624448e-12 -1.43989763e-12 -2.98030150e-12 0.00000000e+00 0.00000000e+00 3.38796872e-34] energy per atom = -1.764513859672049 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.22161517 0. 0. ] [0. 0.98590077 0.72156659]] spacegroup = 64 cell = [[10.0544, 0, 0], [0, 5.2818, 0], [0, 0, 5.815]] ========================================= Step Time Energy fmax BFGS: 0 15:37:57 24.804452 13.228936 BFGS: 1 15:37:57 20.890031 13.055800 BFGS: 2 15:37:57 17.774867 12.529145 BFGS: 3 15:37:57 15.150088 11.826851 BFGS: 4 15:37:57 12.775124 11.037633 BFGS: 5 15:37:57 10.517053 10.197386 BFGS: 6 15:37:57 8.307361 9.320653 BFGS: 7 15:37:57 6.147554 8.429699 BFGS: 8 15:37:57 19.547481 10.397086 BFGS: 9 15:37:57 17.610588 9.907673 BFGS: 10 15:37:57 15.839107 9.379459 BFGS: 11 15:37:57 14.216290 8.809879 BFGS: 12 15:37:57 12.730120 8.196192 BFGS: 13 15:37:57 7.124673 6.284201 BFGS: 14 15:37:57 6.465723 5.607263 BFGS: 15 15:37:57 5.886010 4.921536 BFGS: 16 15:37:57 5.431798 4.315756 BFGS: 17 15:37:57 5.070287 3.792662 BFGS: 18 15:37:57 4.773500 3.347174 BFGS: 19 15:37:57 4.519444 3.237056 BFGS: 20 15:37:57 4.291665 3.424490 BFGS: 21 15:37:57 4.078135 3.620923 BFGS: 22 15:37:57 3.870081 3.832295 BFGS: 23 15:37:57 3.661162 4.064078 BFGS: 24 15:37:57 3.448339 4.318699 BFGS: 25 15:37:57 3.223454 4.602984 BFGS: 26 15:37:57 2.902094 6.077543 BFGS: 27 15:37:57 2.143922 6.040255 BFGS: 28 15:37:57 1.226463 5.998355 BFGS: 29 15:37:57 0.362273 5.937744 BFGS: 30 15:37:57 -0.451489 5.836287 BFGS: 31 15:37:57 -1.215524 5.678344 BFGS: 32 15:37:57 -1.928914 5.455695 BFGS: 33 15:37:57 -2.589829 5.167649 BFGS: 34 15:37:57 -3.196292 4.820277 BFGS: 35 15:37:57 -3.746854 4.424831 BFGS: 36 15:37:57 -4.241100 3.995611 BFGS: 37 15:37:57 -4.679899 3.547780 BFGS: 38 15:37:57 -5.065416 3.095633 BFGS: 39 15:37:57 -5.400930 2.651636 BFGS: 40 15:37:57 -5.690565 2.226202 BFGS: 41 15:37:57 -5.938996 1.827904 BFGS: 42 15:37:57 -6.151186 1.463819 BFGS: 43 15:37:57 -6.332152 1.272698 BFGS: 44 15:37:57 -6.486759 1.161462 BFGS: 45 15:37:57 -6.619545 1.065521 BFGS: 46 15:37:57 -6.734593 0.984143 BFGS: 47 15:37:57 -6.835453 0.916161 BFGS: 48 15:37:57 -6.925113 0.860148 BFGS: 49 15:37:57 -7.006028 0.814576 BFGS: 50 15:37:57 -7.080167 0.777934 BFGS: 51 15:37:57 -7.149086 0.748809 BFGS: 52 15:37:57 -7.213996 0.725927 BFGS: 53 15:37:57 -7.275828 0.708171 BFGS: 54 15:37:57 -7.335299 0.717822 BFGS: 55 15:37:57 -7.392950 0.753235 BFGS: 56 15:37:57 -7.449192 0.783007 BFGS: 57 15:37:57 -7.504332 0.808173 BFGS: 58 15:37:57 -7.558601 0.829669 BFGS: 59 15:37:57 -13.226433 4.749816 BFGS: 60 15:37:57 -13.284180 4.814010 BFGS: 61 15:37:57 -13.341720 4.874041 BFGS: 62 15:37:57 -13.399179 4.930411 BFGS: 63 15:37:57 -13.456639 4.983531 BFGS: 64 15:37:57 -13.514150 5.033737 BFGS: 65 15:37:57 -13.571744 5.081306 BFGS: 66 15:37:57 -13.629439 5.126470 BFGS: 67 15:37:57 -13.687243 5.169424 BFGS: 68 15:37:57 -13.745159 5.210333 BFGS: 69 15:37:57 -13.803186 5.249337 BFGS: 70 15:37:57 -13.861319 5.286559 BFGS: 71 15:37:57 -13.919553 5.322105 BFGS: 72 15:37:57 -13.977882 5.356069 BFGS: 73 15:37:57 -14.036299 5.388534 BFGS: 74 15:37:57 -14.094796 5.419574 BFGS: 75 15:37:57 -14.153367 5.449256 BFGS: 76 15:37:57 -14.212004 5.477642 BFGS: 77 15:37:57 -14.270703 5.504785 BFGS: 78 15:37:57 -14.329458 5.530739 BFGS: 79 15:37:58 -14.388263 5.555549 BFGS: 80 15:37:58 -14.447113 5.579259 BFGS: 81 15:37:58 -14.506006 5.601909 BFGS: 82 15:37:58 -14.564938 5.623539 BFGS: 83 15:37:58 -14.623906 5.644181 BFGS: 84 15:37:58 -14.682907 5.663870 BFGS: 85 15:37:58 -14.741941 5.682637 BFGS: 86 15:37:58 -14.801006 5.700509 BFGS: 87 15:37:58 -14.860102 5.717514 BFGS: 88 15:37:58 -14.919227 5.733677 BFGS: 89 15:37:58 -14.978383 5.749023 BFGS: 90 15:37:58 -19.639046 9.128401 BFGS: 91 15:37:58 -19.696417 9.144502 BFGS: 92 15:37:58 -19.753693 9.159954 BFGS: 93 15:37:58 -19.810884 9.174770 BFGS: 94 15:37:58 -19.868000 9.188964 BFGS: 95 15:37:58 -19.925051 9.202549 BFGS: 96 15:37:58 -19.982044 9.215538 BFGS: 97 15:37:58 -20.038987 9.227943 BFGS: 98 15:37:58 -20.095886 9.239775 BFGS: 99 15:37:58 -20.152748 9.251047 BFGS: 100 15:37:58 -20.209579 9.261768 BFGS: 101 15:37:58 -20.266384 9.271950 BFGS: 102 15:37:58 -22.040122 10.594733 BFGS: 103 15:37:58 -22.108510 10.580848 BFGS: 104 15:37:58 -22.175780 10.568849 BFGS: 105 15:37:58 -22.242229 10.558235 BFGS: 106 15:37:58 -22.308053 10.548658 BFGS: 107 15:37:58 -22.373388 10.539871 BFGS: 108 15:37:58 -24.731112 12.318360 BFGS: 109 15:37:58 -24.795622 12.308437 BFGS: 110 15:37:58 -24.859478 12.299332 BFGS: 111 15:37:58 -24.922746 12.290948 BFGS: 112 15:37:58 -24.985482 12.283199 BFGS: 113 15:37:58 -29.778494 15.211328 BFGS: 114 15:37:58 -29.852561 15.138491 BFGS: 115 15:37:58 -29.925051 15.062117 BFGS: 116 15:37:58 -29.995799 14.982237 BFGS: 117 15:37:58 -30.064674 14.898911 BFGS: 118 15:37:58 -32.378904 16.267992 BFGS: 119 15:37:58 -32.437522 16.185454 BFGS: 120 15:37:58 -32.495720 16.099582 BFGS: 121 15:37:58 -32.553374 16.010404 BFGS: 122 15:37:58 -32.610388 15.917971 BFGS: 123 15:37:58 -32.666694 15.822358 BFGS: 124 15:37:58 -32.722257 15.723657 BFGS: 125 15:37:58 -32.777075 15.621982 BFGS: 126 15:37:58 -32.831177 15.517461 BFGS: 127 15:37:58 -32.884622 15.410233 BFGS: 128 15:37:58 -32.937492 15.300447 BFGS: 129 15:37:58 -32.989893 15.188250 BFGS: 130 15:37:58 -33.041950 15.073792 BFGS: 131 15:37:58 -33.093806 14.957213 BFGS: 132 15:37:58 -33.145621 14.838647 BFGS: 133 15:37:58 -33.197566 14.718215 BFGS: 134 15:37:58 -33.249827 14.596027 BFGS: 135 15:37:58 -33.302596 14.472183 BFGS: 136 15:37:58 -33.356071 14.346773 BFGS: 137 15:37:58 -33.410449 14.219878 BFGS: 138 15:37:58 -33.465924 14.091576 BFGS: 139 15:37:58 -33.522679 13.961942 BFGS: 140 15:37:58 -33.580884 13.831056 BFGS: 141 15:37:58 -33.640687 13.699001 BFGS: 142 15:37:58 -33.702217 13.565869 BFGS: 143 15:37:58 -33.765576 13.431768 BFGS: 144 15:37:58 -33.830835 13.296818 BFGS: 145 15:37:58 -33.898032 13.161161 BFGS: 146 15:37:58 -33.967170 13.024963 BFGS: 147 15:37:58 -34.038210 12.888415 BFGS: 148 15:37:58 -34.111070 12.751738 BFGS: 149 15:37:58 -34.185618 12.615190 BFGS: 150 15:37:58 -34.261665 12.479060 BFGS: 151 15:37:58 -34.338965 12.343679 BFGS: 152 15:37:58 -34.417203 12.209417 BFGS: 153 15:37:58 -34.495995 12.076681 BFGS: 154 15:37:58 -34.574879 11.945921 BFGS: 155 15:37:58 -34.653315 11.817617 BFGS: 156 15:37:58 -34.730686 11.692280 BFGS: 157 15:37:58 -34.806299 11.570438 BFGS: 158 15:37:58 -34.879399 11.452626 BFGS: 159 15:37:58 -34.949180 11.339368 BFGS: 160 15:37:58 -35.014817 11.231159 BFGS: 161 15:37:58 -35.075489 11.128441 BFGS: 162 15:37:58 -35.130429 11.031583 BFGS: 163 15:37:58 -35.178974 10.940853 BFGS: 164 15:37:58 -35.220623 10.856394 BFGS: 165 15:37:58 -35.255109 10.778197 BFGS: 166 15:37:58 -35.282479 10.706077 BFGS: 167 15:37:58 -35.303176 10.639628 BFGS: 168 15:37:58 -35.318113 10.578185 BFGS: 169 15:37:58 -35.328649 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