element(s): ['Ge'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.6125', '0.76090371', '0.43391562', '0.12783839'] Parameter values for parameter set 1: ['15.4152', '0.21692638', '0.56748263', '0.37042266'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.88590371 0.88590371 0.88590371] [0.55891562 0.55891562 0.25283839]] spacegroup = 227 cell = [[15.6125, 0, 0], [0, 15.6125, 0], [0, 0, 15.6125]] ========================================= Step Time Energy fmax BFGS: 0 18:27:20 -563.227042 0.6877 BFGS: 1 18:27:20 -563.968895 0.6405 BFGS: 2 18:27:20 -565.571637 0.4934 BFGS: 3 18:27:20 -565.753122 0.5025 BFGS: 4 18:27:21 -566.837441 0.5791 BFGS: 5 18:27:21 -568.001968 0.6680 BFGS: 6 18:27:22 -569.325389 0.7533 BFGS: 7 18:27:22 -570.737774 0.8123 BFGS: 8 18:27:22 -572.211950 0.8350 BFGS: 9 18:27:23 -573.666268 0.8056 BFGS: 10 18:27:23 -575.023890 0.7153 BFGS: 11 18:27:23 -576.176311 0.5541 BFGS: 12 18:27:24 -577.002928 0.3201 BFGS: 13 18:27:25 -577.382092 0.1870 BFGS: 14 18:27:25 -577.397200 0.2047 BFGS: 15 18:27:26 -577.399737 0.2060 BFGS: 16 18:27:27 -577.429779 0.2143 BFGS: 17 18:27:27 -577.455062 0.2180 BFGS: 18 18:27:28 -577.477539 0.2188 BFGS: 19 18:27:28 -577.497955 0.2177 BFGS: 20 18:27:29 -577.516854 0.2151 BFGS: 21 18:27:29 -577.534732 0.2116 BFGS: 22 18:27:29 -577.552010 0.2074 BFGS: 23 18:27:30 -577.569008 0.2027 BFGS: 24 18:27:31 -577.585942 0.1977 BFGS: 25 18:27:31 -577.602943 0.1925 BFGS: 26 18:27:32 -577.620083 0.1870 BFGS: 27 18:27:32 -577.637389 0.1815 BFGS: 28 18:27:32 -577.654862 0.1759 BFGS: 29 18:27:33 -577.672481 0.1702 BFGS: 30 18:27:33 -577.690216 0.1645 BFGS: 31 18:27:33 -577.708028 0.1589 BFGS: 32 18:27:34 -577.725873 0.1532 BFGS: 33 18:27:34 -577.743704 0.1476 BFGS: 34 18:27:35 -577.761472 0.1421 BFGS: 35 18:27:35 -577.779128 0.1366 BFGS: 36 18:27:36 -577.796622 0.1313 BFGS: 37 18:27:36 -577.813909 0.1260 BFGS: 38 18:27:37 -577.830942 0.1209 BFGS: 39 18:27:37 -577.847679 0.1159 BFGS: 40 18:27:38 -577.864081 0.1110 BFGS: 41 18:27:39 -577.880113 0.1063 BFGS: 42 18:27:39 -577.895743 0.1018 BFGS: 43 18:27:40 -577.910946 0.0974 BFGS: 44 18:27:40 -577.925702 0.0932 BFGS: 45 18:27:41 -577.939996 0.0892 BFGS: 46 18:27:41 -577.953817 0.0854 BFGS: 47 18:27:42 -577.967163 0.0818 BFGS: 48 18:27:42 -577.980033 0.0784 BFGS: 49 18:27:43 -577.992436 0.0752 BFGS: 50 18:27:43 -578.004383 0.0723 BFGS: 51 18:27:44 -578.015891 0.0695 BFGS: 52 18:27:44 -578.026980 0.0670 BFGS: 53 18:27:45 -578.037676 0.0647 BFGS: 54 18:27:45 -578.048006 0.0626 BFGS: 55 18:27:46 -578.058002 0.0608 BFGS: 56 18:27:46 -578.067697 0.0592 BFGS: 57 18:27:47 -578.077128 0.0578 BFGS: 58 18:27:48 -578.086331 0.0566 BFGS: 59 18:27:48 -578.095345 0.0556 BFGS: 60 18:27:49 -578.104210 0.0549 BFGS: 61 18:27:49 -578.112966 0.0543 BFGS: 62 18:27:50 -578.121662 0.0540 BFGS: 63 18:27:50 -578.130351 0.0538 BFGS: 64 18:27:51 -578.139107 0.0539 BFGS: 65 18:27:52 -578.147996 0.0541 BFGS: 66 18:27:52 -578.157080 0.0546 BFGS: 67 18:27:53 -578.166419 0.0553 BFGS: 68 18:27:53 -578.176068 0.0562 BFGS: 69 18:27:54 -578.186083 0.0573 BFGS: 70 18:27:54 -578.196516 0.0587 BFGS: 71 18:27:55 -578.207419 0.0603 BFGS: 72 18:27:56 -578.218845 0.0622 BFGS: 73 18:27:56 -578.230845 0.0643 BFGS: 74 18:27:57 -578.243472 0.0667 BFGS: 75 18:27:57 -578.256778 0.0694 BFGS: 76 18:27:58 -578.270819 0.0724 BFGS: 77 18:27:58 -578.285652 0.0757 BFGS: 78 18:27:58 -578.301335 0.0793 BFGS: 79 18:27:59 -578.317927 0.0832 BFGS: 80 18:27:59 -578.335492 0.0875 BFGS: 81 18:28:00 -578.354094 0.0921 BFGS: 82 18:28:00 -578.373800 0.0971 BFGS: 83 18:28:01 -578.394679 0.1024 BFGS: 84 18:28:01 -578.416802 0.1081 BFGS: 85 18:28:02 -578.440241 0.1142 BFGS: 86 18:28:03 -578.465070 0.1206 BFGS: 87 18:28:04 -578.491362 0.1274 BFGS: 88 18:28:04 -578.519192 0.1347 BFGS: 89 18:28:04 -578.548634 0.1422 BFGS: 90 18:28:05 -578.579760 0.1502 BFGS: 91 18:28:06 -578.612642 0.1586 BFGS: 92 18:28:07 -578.647346 0.1673 BFGS: 93 18:28:08 -578.683934 0.1763 BFGS: 94 18:28:08 -578.722466 0.1857 BFGS: 95 18:28:09 -578.762993 0.1955 BFGS: 96 18:28:09 -578.805558 0.2055 BFGS: 97 18:28:10 -578.850197 0.2159 BFGS: 98 18:28:11 -578.896936 0.2265 BFGS: 99 18:28:11 -578.945789 0.2374 BFGS: 100 18:28:12 -578.996760 0.2484 BFGS: 101 18:28:13 -579.049842 0.2597 BFGS: 102 18:28:13 -579.105014 0.2711 BFGS: 103 18:28:14 -579.162244 0.2826 BFGS: 104 18:28:14 -579.221489 0.2942 BFGS: 105 18:28:15 -579.282692 0.3059 BFGS: 106 18:28:15 -579.345791 0.3175 BFGS: 107 18:28:16 -579.410709 0.3291 BFGS: 108 18:28:16 -579.477366 0.3406 BFGS: 109 18:28:17 -579.545673 0.3521 BFGS: 110 18:28:17 -579.615538 0.3633 BFGS: 111 18:28:17 -579.686867 0.3744 BFGS: 112 18:28:18 -579.759563 0.3853 BFGS: 113 18:28:18 -579.833531 0.3959 BFGS: 114 18:28:18 -579.908676 0.4062 BFGS: 115 18:28:19 -579.984910 0.4163 BFGS: 116 18:28:20 -580.062145 0.4260 BFGS: 117 18:28:21 -580.140300 0.4354 BFGS: 118 18:28:21 -580.219300 0.4444 BFGS: 119 18:28:21 -580.299075 0.4531 BFGS: 120 18:28:22 -580.379561 0.4614 BFGS: 121 18:28:22 -580.460701 0.4693 BFGS: 122 18:28:22 -580.542442 0.4769 BFGS: 123 18:28:23 -580.624738 0.4840 BFGS: 124 18:28:24 -580.707548 0.4908 BFGS: 125 18:28:24 -580.790834 0.4972 BFGS: 126 18:28:25 -580.874564 0.5033 BFGS: 127 18:28:25 -580.958707 0.5090 BFGS: 128 18:28:26 -581.043238 0.5143 BFGS: 129 18:28:26 -581.128131 0.5193 BFGS: 130 18:28:27 -581.213365 0.5240 BFGS: 131 18:28:27 -581.298906 0.5287 BFGS: 132 18:28:28 -581.384582 0.5333 BFGS: 133 18:28:28 -581.470391 0.5374 BFGS: 134 18:28:29 -581.556363 0.5411 BFGS: 135 18:28:30 -581.642514 0.5443 BFGS: 136 18:28:30 -581.728855 0.5473 BFGS: 137 18:28:30 -581.815387 0.5499 BFGS: 138 18:28:31 -581.902107 0.5523 BFGS: 139 18:28:31 -581.989010 0.5545 BFGS: 140 18:28:32 -582.076087 0.5565 BFGS: 141 18:28:32 -582.163327 0.5583 BFGS: 142 18:28:33 -582.250718 0.5599 BFGS: 143 18:28:33 -582.338249 0.5614 BFGS: 144 18:28:34 -582.425905 0.5628 BFGS: 145 18:28:34 -582.513676 0.5640 BFGS: 146 18:28:35 -582.601547 0.5651 BFGS: 147 18:28:35 -582.689506 0.5661 BFGS: 148 18:28:36 -582.777540 0.5670 BFGS: 149 18:28:36 -582.865638 0.5678 BFGS: 150 18:28:37 -582.953787 0.5685 BFGS: 151 18:28:38 -583.041975 0.5691 BFGS: 152 18:28:38 -583.130192 0.5696 BFGS: 153 18:28:39 -583.218426 0.5700 BFGS: 154 18:28:39 -583.306667 0.5703 BFGS: 155 18:28:40 -583.394904 0.5706 BFGS: 156 18:28:40 -583.483128 0.5708 BFGS: 157 18:28:41 -583.571321 0.5709 BFGS: 158 18:28:42 -583.659478 0.5708 BFGS: 159 18:28:42 -583.747595 0.5708 BFGS: 160 18:28:43 -583.835663 0.5706 BFGS: 161 18:28:43 -583.923674 0.5704 BFGS: 162 18:28:44 -584.011621 0.5701 BFGS: 163 18:28:45 -584.099495 0.5698 BFGS: 164 18:28:46 -584.187290 0.5694 BFGS: 165 18:28:46 -584.274998 0.5690 BFGS: 166 18:28:47 -584.362613 0.5685 BFGS: 167 18:28:47 -584.450126 0.5680 BFGS: 168 18:28:48 -584.537533 0.5674 BFGS: 169 18:28:48 -584.624826 0.5668 BFGS: 170 18:28:49 -584.711999 0.5661 BFGS: 171 18:28:49 -584.799046 0.5654 BFGS: 172 18:28:50 -584.885963 0.5646 BFGS: 173 18:28:51 -584.972742 0.5639 BFGS: 174 18:28:51 -585.059379 0.5630 BFGS: 175 18:28:52 -585.145869 0.5621 BFGS: 176 18:28:53 -585.232206 0.5612 BFGS: 177 18:28:54 -585.318386 0.5603 BFGS: 178 18:28:55 -585.404404 0.5593 BFGS: 179 18:28:55 -585.490256 0.5583 BFGS: 180 18:28:56 -585.575937 0.5573 BFGS: 181 18:28:56 -585.661443 0.5562 BFGS: 182 18:28:57 -585.746770 0.5551 BFGS: 183 18:28:58 -585.831913 0.5540 BFGS: 184 18:28:59 -585.916870 0.5528 BFGS: 185 18:29:00 -586.001637 0.5516 BFGS: 186 18:29:01 -586.086209 0.5504 BFGS: 187 18:29:02 -586.170584 0.5492 BFGS: 188 18:29:02 -586.254757 0.5479 BFGS: 189 18:29:03 -586.338727 0.5466 BFGS: 190 18:29:03 -586.422489 0.5453 BFGS: 191 18:29:04 -586.506041 0.5440 BFGS: 192 18:29:05 -586.589380 0.5426 BFGS: 193 18:29:05 -586.672503 0.5412 BFGS: 194 18:29:06 -586.755407 0.5399 BFGS: 195 18:29:07 -586.838089 0.5384 BFGS: 196 18:29:07 -586.920548 0.5370 BFGS: 197 18:29:08 -587.002780 0.5356 BFGS: 198 18:29:08 -587.084784 0.5341 BFGS: 199 18:29:09 -587.166557 0.5326 BFGS: 200 18:29:09 -587.248096 0.5311 BFGS: 201 18:29:10 -587.329400 0.5296 BFGS: 202 18:29:11 -587.410467 0.5281 BFGS: 203 18:29:11 -587.491294 0.5265 BFGS: 204 18:29:12 -587.571881 0.5250 BFGS: 205 18:29:12 -587.652224 0.5234 BFGS: 206 18:29:13 -587.732322 0.5218 BFGS: 207 18:29:14 -587.812174 0.5202 BFGS: 208 18:29:15 -587.891777 0.5186 BFGS: 209 18:29:15 -587.971131 0.5170 BFGS: 210 18:29:16 -588.050234 0.5153 BFGS: 211 18:29:16 -588.129084 0.5137 BFGS: 212 18:29:17 -588.207681 0.5120 BFGS: 213 18:29:17 -588.286021 0.5104 BFGS: 214 18:29:18 -588.364106 0.5087 BFGS: 215 18:29:18 -588.441933 0.5070 BFGS: 216 18:29:19 -588.519500 0.5053 BFGS: 217 18:29:19 -588.596808 0.5036 BFGS: 218 18:29:20 -588.673856 0.5019 BFGS: 219 18:29:21 -588.750641 0.5002 BFGS: 220 18:29:21 -588.827163 0.4985 BFGS: 221 18:29:22 -588.903422 0.4968 BFGS: 222 18:29:22 -588.979416 0.4950 BFGS: 223 18:29:23 -589.055145 0.4933 BFGS: 224 18:29:23 -589.130608 0.4915 BFGS: 225 18:29:24 -589.205805 0.4898 BFGS: 226 18:29:24 -589.280734 0.4880 BFGS: 227 18:29:25 -589.355396 0.4863 BFGS: 228 18:29:25 -589.429789 0.4845 BFGS: 229 18:29:26 -589.503914 0.4827 BFGS: 230 18:29:26 -589.577769 0.4810 BFGS: 231 18:29:27 -589.651355 0.4792 BFGS: 232 18:29:28 -589.724672 0.4774 BFGS: 233 18:29:28 -589.797718 0.4756 BFGS: 234 18:29:28 -589.870494 0.4738 BFGS: 235 18:29:29 -589.942999 0.4721 BFGS: 236 18:29:29 -590.015234 0.4703 BFGS: 237 18:29:29 -590.087198 0.4685 BFGS: 238 18:29:30 -590.158892 0.4667 BFGS: 239 18:29:30 -590.230314 0.4649 BFGS: 240 18:29:30 -590.301466 0.4631 BFGS: 241 18:29:31 -590.372347 0.4613 BFGS: 242 18:29:31 -590.442958 0.4595 BFGS: 243 18:29:32 -590.513298 0.4578 BFGS: 244 18:29:32 -590.583368 0.4560 BFGS: 245 18:29:32 -590.653168 0.4542 BFGS: 246 18:29:33 -590.722699 0.4524 BFGS: 247 18:29:33 -590.791960 0.4506 BFGS: 248 18:29:33 -590.860952 0.4488 BFGS: 249 18:29:34 -590.929675 0.4470 BFGS: 250 18:29:34 -590.998130 0.4453 BFGS: 251 18:29:35 -591.066317 0.4435 BFGS: 252 18:29:35 -591.134237 0.4417 BFGS: 253 18:29:35 -591.201890 0.4399 BFGS: 254 18:29:35 -591.269277 0.4382 BFGS: 255 18:29:36 -591.336398 0.4364 BFGS: 256 18:29:36 -591.403255 0.4347 BFGS: 257 18:29:36 -591.469847 0.4329 BFGS: 258 18:29:37 -591.536175 0.4311 BFGS: 259 18:29:37 -591.602241 0.4294 BFGS: 260 18:29:38 -591.668044 0.4277 BFGS: 261 18:29:38 -591.733586 0.4259 BFGS: 262 18:29:38 -591.798867 0.4242 BFGS: 263 18:29:39 -591.863889 0.4225 BFGS: 264 18:29:39 -591.928652 0.4207 BFGS: 265 18:29:39 -591.993156 0.4190 BFGS: 266 18:29:39 -592.057404 0.4173 BFGS: 267 18:29:40 -592.121396 0.4156 BFGS: 268 18:29:40 -592.185132 0.4139 BFGS: 269 18:29:41 -592.248614 0.4122 BFGS: 270 18:29:41 -592.311843 0.4105 BFGS: 271 18:29:41 -592.374819 0.4089 BFGS: 272 18:29:42 -592.437544 0.4072 BFGS: 273 18:29:43 -592.500019 0.4055 BFGS: 274 18:29:43 -592.562245 0.4039 BFGS: 275 18:29:44 -592.624223 0.4022 BFGS: 276 18:29:44 -592.685954 0.4006 BFGS: 277 18:29:45 -592.747439 0.3989 BFGS: 278 18:29:45 -592.808678 0.3973 BFGS: 279 18:29:45 -592.869674 0.3957 BFGS: 280 18:29:46 -592.930428 0.3941 BFGS: 281 18:29:46 -592.990939 0.3925 BFGS: 282 18:29:47 -593.051211 0.3909 BFGS: 283 18:29:47 -593.111242 0.3893 BFGS: 284 18:29:47 -593.171036 0.3877 BFGS: 285 18:29:48 -593.230592 0.3861 BFGS: 286 18:29:48 -593.289911 0.3845 BFGS: 287 18:29:49 -593.348996 0.3830 BFGS: 288 18:29:50 -593.407847 0.3814 BFGS: 289 18:29:50 -593.466464 0.3799 BFGS: 290 18:29:51 -593.524850 0.3783 BFGS: 291 18:29:52 -593.583004 0.3768 BFGS: 292 18:29:52 -593.640928 0.3753 BFGS: 293 18:29:53 -593.698623 0.3738 BFGS: 294 18:29:54 -593.756090 0.3722 BFGS: 295 18:29:55 -593.813330 0.3707 BFGS: 296 18:29:56 -593.870343 0.3692 BFGS: 297 18:29:57 -593.927130 0.3677 BFGS: 298 18:29:58 -593.983693 0.3663 BFGS: 299 18:29:58 -594.040031 0.3648 BFGS: 300 18:29:59 -594.096146 0.3633 BFGS: 301 18:29:59 -594.152039 0.3618 BFGS: 302 18:30:00 -594.207709 0.3604 BFGS: 303 18:30:01 -594.263158 0.3589 BFGS: 304 18:30:01 -594.318386 0.3574 BFGS: 305 18:30:02 -594.373394 0.3560 BFGS: 306 18:30:03 -594.428182 0.3545 BFGS: 307 18:30:03 -594.482750 0.3531 BFGS: 308 18:30:04 -594.537099 0.3516 BFGS: 309 18:30:04 -594.591229 0.3502 BFGS: 310 18:30:05 -594.645140 0.3488 BFGS: 311 18:30:06 -594.698832 0.3473 BFGS: 312 18:30:06 -594.752305 0.3459 BFGS: 313 18:30:07 -594.805560 0.3444 BFGS: 314 18:30:08 -594.858595 0.3431 BFGS: 315 18:30:09 -594.911392 0.3418 BFGS: 316 18:30:09 -594.963937 0.3404 BFGS: 317 18:30:10 -595.016237 0.3390 BFGS: 318 18:30:11 -595.068301 0.3375 BFGS: 319 18:30:12 -595.120128 0.3361 BFGS: 320 18:30:13 -595.171721 0.3346 BFGS: 321 18:30:13 -595.223079 0.3331 BFGS: 322 18:30:14 -595.274203 0.3315 BFGS: 323 18:30:14 -595.325091 0.3300 BFGS: 324 18:30:15 -595.375744 0.3285 BFGS: 325 18:30:16 -595.426160 0.3269 BFGS: 326 18:30:16 -595.476338 0.3254 BFGS: 327 18:30:18 -595.526278 0.3239 BFGS: 328 18:30:19 -595.575978 0.3223 BFGS: 329 18:30:20 -595.625436 0.3207 BFGS: 330 18:30:21 -595.674651 0.3191 BFGS: 331 18:30:21 -595.723622 0.3176 BFGS: 332 18:30:22 -595.772347 0.3160 BFGS: 333 18:30:23 -595.820824 0.3144 BFGS: 334 18:30:24 -595.869052 0.3127 BFGS: 335 18:30:24 -595.917029 0.3111 BFGS: 336 18:30:25 -595.964752 0.3095 BFGS: 337 18:30:25 -596.012219 0.3078 BFGS: 338 18:30:26 -596.059430 0.3062 BFGS: 339 18:30:27 -596.106380 0.3045 BFGS: 340 18:30:27 -596.153068 0.3028 BFGS: 341 18:30:28 -596.199492 0.3011 BFGS: 342 18:30:29 -596.245648 0.2993 BFGS: 343 18:30:30 -596.291535 0.2976 BFGS: 344 18:30:31 -596.337149 0.2958 BFGS: 345 18:30:32 -596.382489 0.2941 BFGS: 346 18:30:33 -596.427550 0.2923 BFGS: 347 18:30:34 -596.472331 0.2904 BFGS: 348 18:30:34 -596.516827 0.2886 BFGS: 349 18:30:35 -596.561037 0.2868 BFGS: 350 18:30:36 -596.604956 0.2849 BFGS: 351 18:30:37 -596.648582 0.2830 BFGS: 352 18:30:37 -596.691911 0.2811 BFGS: 353 18:30:38 -596.734940 0.2791 BFGS: 354 18:30:38 -596.777665 0.2772 BFGS: 355 18:30:39 -596.820083 0.2752 BFGS: 356 18:30:40 -596.862190 0.2732 BFGS: 357 18:30:41 -596.903982 0.2711 BFGS: 358 18:30:41 -596.945456 0.2691 BFGS: 359 18:30:42 -596.986607 0.2670 BFGS: 360 18:30:42 -597.027432 0.2649 BFGS: 361 18:30:43 -597.067927 0.2628 BFGS: 362 18:30:44 -597.108087 0.2606 BFGS: 363 18:30:44 -597.147909 0.2584 BFGS: 364 18:30:45 -597.187389 0.2562 BFGS: 365 18:30:45 -597.226521 0.2540 BFGS: 366 18:30:46 -597.265303 0.2517 BFGS: 367 18:30:47 -597.303729 0.2494 BFGS: 368 18:30:48 -597.341795 0.2471 BFGS: 369 18:30:48 -597.379497 0.2447 BFGS: 370 18:30:49 -597.416830 0.2423 BFGS: 371 18:30:49 -597.453790 0.2399 BFGS: 372 18:30:50 -597.490372 0.2375 BFGS: 373 18:30:51 -597.526571 0.2350 BFGS: 374 18:30:51 -597.562482 0.2343 BFGS: 375 18:30:52 -597.598611 0.2354 BFGS: 376 18:30:52 -597.635051 0.2370 BFGS: 377 18:30:53 -597.671776 0.2386 BFGS: 378 18:30:54 -597.708777 0.2403 BFGS: 379 18:30:54 -597.746041 0.2420 BFGS: 380 18:30:55 -597.783562 0.2437 BFGS: 381 18:30:55 -597.821332 0.2454 BFGS: 382 18:30:56 -597.859346 0.2470 BFGS: 383 18:30:56 -597.897596 0.2486 BFGS: 384 18:30:57 -597.936124 0.2509 BFGS: 385 18:30:58 -597.975016 0.2535 BFGS: 386 18:30:58 -598.014254 0.2559 BFGS: 387 18:30:59 -598.053842 0.2584 BFGS: 388 18:30:59 -598.093768 0.2607 BFGS: 389 18:31:00 -598.134035 0.2630 BFGS: 390 18:31:01 -598.174628 0.2653 BFGS: 391 18:31:01 -598.215550 0.2675 BFGS: 392 18:31:02 -598.256787 0.2696 BFGS: 393 18:31:02 -598.298340 0.2718 BFGS: 394 18:31:03 -598.340194 0.2738 BFGS: 395 18:31:04 -598.382350 0.2758 BFGS: 396 18:31:04 -598.424795 0.2778 BFGS: 397 18:31:05 -598.467527 0.2797 BFGS: 398 18:31:05 -598.510534 0.2816 BFGS: 399 18:31:06 -598.553815 0.2835 BFGS: 400 18:31:07 -598.597357 0.2852 BFGS: 401 18:31:07 -598.641157 0.2870 BFGS: 402 18:31:08 -598.685205 0.2887 BFGS: 403 18:31:09 -598.729496 0.2903 BFGS: 404 18:31:09 -598.774021 0.2919 BFGS: 405 18:31:10 -598.818776 0.2935 BFGS: 406 18:31:10 -598.863750 0.2950 BFGS: 407 18:31:11 -598.908938 0.2964 BFGS: 408 18:31:12 -598.954332 0.2978 BFGS: 409 18:31:12 -598.999925 0.2992 BFGS: 410 18:31:13 -599.045710 0.3005 BFGS: 411 18:31:14 -599.091680 0.3018 BFGS: 412 18:31:15 -599.137827 0.3030 BFGS: 413 18:31:15 -599.184145 0.3041 BFGS: 414 18:31:16 -599.230625 0.3053 BFGS: 415 18:31:16 -599.277262 0.3063 BFGS: 416 18:31:16 -599.324047 0.3074 BFGS: 417 18:31:17 -599.370975 0.3083 BFGS: 418 18:31:17 -599.418036 0.3093 BFGS: 419 18:31:18 -599.465226 0.3101 BFGS: 420 18:31:18 -599.512536 0.3110 BFGS: 421 18:31:19 -599.559960 0.3118 BFGS: 422 18:31:19 -599.607490 0.3125 BFGS: 423 18:31:20 -599.655120 0.3132 BFGS: 424 18:31:21 -599.702843 0.3139 BFGS: 425 18:31:21 -599.750651 0.3145 BFGS: 426 18:31:22 -599.798539 0.3150 BFGS: 427 18:31:22 -599.846499 0.3155 BFGS: 428 18:31:23 -599.894524 0.3160 BFGS: 429 18:31:23 -599.942609 0.3164 BFGS: 430 18:31:24 -599.990745 0.3168 BFGS: 431 18:31:24 -600.038927 0.3171 BFGS: 432 18:31:25 -600.087147 0.3174 BFGS: 433 18:31:25 -600.135400 0.3177 BFGS: 434 18:31:25 -600.183678 0.3179 BFGS: 435 18:31:26 -600.231977 0.3180 BFGS: 436 18:31:26 -600.280287 0.3182 BFGS: 437 18:31:27 -600.328605 0.3182 BFGS: 438 18:31:27 -600.376923 0.3183 BFGS: 439 18:31:28 -600.425234 0.3183 BFGS: 440 18:31:28 -600.473534 0.3182 BFGS: 441 18:31:29 -600.521815 0.3181 BFGS: 442 18:31:30 -600.570072 0.3180 BFGS: 443 18:31:30 -600.618299 0.3178 BFGS: 444 18:31:31 -600.666489 0.3176 BFGS: 445 18:31:32 -600.714636 0.3173 BFGS: 446 18:31:33 -600.762735 0.3170 BFGS: 447 18:31:33 -600.810780 0.3167 BFGS: 448 18:31:34 -600.858765 0.3163 BFGS: 449 18:31:34 -600.906684 0.3159 BFGS: 450 18:31:35 -600.954531 0.3155 BFGS: 451 18:31:36 -601.002302 0.3150 BFGS: 452 18:31:36 -601.049990 0.3145 BFGS: 453 18:31:37 -601.097590 0.3139 BFGS: 454 18:31:37 -601.145096 0.3133 BFGS: 455 18:31:38 -601.192503 0.3127 BFGS: 456 18:31:38 -601.239811 0.3124 BFGS: 457 18:31:39 -601.287012 0.3121 BFGS: 458 18:31:40 -601.334120 0.3117 BFGS: 459 18:31:40 -601.381131 0.3113 BFGS: 460 18:31:41 -601.428049 0.3107 BFGS: 461 18:31:42 -601.474868 0.3102 BFGS: 462 18:31:43 -601.521587 0.3096 BFGS: 463 18:31:44 -601.568202 0.3089 BFGS: 464 18:31:44 -601.614712 0.3083 BFGS: 465 18:31:45 -601.661111 0.3076 BFGS: 466 18:31:45 -601.707397 0.3069 BFGS: 467 18:31:46 -601.753566 0.3061 BFGS: 468 18:31:46 -601.799616 0.3053 BFGS: 469 18:31:47 -601.845543 0.3046 BFGS: 470 18:31:47 -601.891343 0.3037 BFGS: 471 18:31:48 -601.937014 0.3029 BFGS: 472 18:31:48 -601.982552 0.3020 BFGS: 473 18:31:49 -602.027954 0.3012 BFGS: 474 18:31:49 -602.073218 0.3003 BFGS: 475 18:31:50 -602.118339 0.2993 BFGS: 476 18:31:50 -602.163316 0.2984 BFGS: 477 18:31:50 -602.208145 0.2974 BFGS: 478 18:31:51 -602.252824 0.2964 BFGS: 479 18:31:51 -602.297349 0.2954 BFGS: 480 18:31:51 -602.341718 0.2944 BFGS: 481 18:31:51 -602.385928 0.2934 BFGS: 482 18:31:52 -602.429977 0.2923 BFGS: 483 18:31:52 -602.473861 0.2912 BFGS: 484 18:31:53 -602.517579 0.2901 BFGS: 485 18:31:53 -602.561127 0.2890 BFGS: 486 18:31:53 -602.604504 0.2879 BFGS: 487 18:31:54 -602.647706 0.2867 BFGS: 488 18:31:55 -602.690732 0.2856 BFGS: 489 18:31:56 -602.733579 0.2844 BFGS: 490 18:31:56 -602.776245 0.2832 BFGS: 491 18:31:56 -602.818727 0.2820 BFGS: 492 18:31:57 -602.861023 0.2808 BFGS: 493 18:31:57 -602.903132 0.2795 BFGS: 494 18:31:58 -602.945050 0.2783 BFGS: 495 18:31:58 -602.986776 0.2770 BFGS: 496 18:31:59 -603.028308 0.2757 BFGS: 497 18:31:59 -603.069644 0.2744 BFGS: 498 18:32:00 -603.110781 0.2731 BFGS: 499 18:32:00 -603.151718 0.2718 BFGS: 500 18:32:01 -603.192453 0.2704 BFGS: 501 18:32:02 -603.232984 0.2691 BFGS: 502 18:32:03 -603.273308 0.2677 BFGS: 503 18:32:03 -603.313425 0.2663 BFGS: 504 18:32:04 -603.353333 0.2650 BFGS: 505 18:32:05 -603.393029 0.2635 BFGS: 506 18:32:05 -603.432512 0.2621 BFGS: 507 18:32:06 -603.471781 0.2607 BFGS: 508 18:32:07 -603.510833 0.2593 BFGS: 509 18:32:07 -603.549667 0.2578 BFGS: 510 18:32:08 -603.588281 0.2564 BFGS: 511 18:32:08 -603.626675 0.2549 BFGS: 512 18:32:09 -603.664845 0.2534 BFGS: 513 18:32:10 -603.702791 0.2519 BFGS: 514 18:32:10 -603.740512 0.2504 BFGS: 515 18:32:11 -603.778005 0.2489 BFGS: 516 18:32:12 -603.815270 0.2474 BFGS: 517 18:32:12 -603.852305 0.2459 BFGS: 518 18:32:13 -603.889108 0.2443 BFGS: 519 18:32:13 -603.925679 0.2428 BFGS: 520 18:32:14 -603.962016 0.2412 BFGS: 521 18:32:14 -603.998117 0.2396 BFGS: 522 18:32:15 -604.033981 0.2381 BFGS: 523 18:32:15 -604.069607 0.2365 BFGS: 524 18:32:16 -604.104994 0.2349 BFGS: 525 18:32:17 -604.140141 0.2333 BFGS: 526 18:32:18 -604.175046 0.2317 BFGS: 527 18:32:18 -604.209708 0.2300 BFGS: 528 18:32:18 -604.244126 0.2284 BFGS: 529 18:32:19 -604.278299 0.2268 BFGS: 530 18:32:19 -604.312225 0.2251 BFGS: 531 18:32:20 -604.345904 0.2235 BFGS: 532 18:32:21 -604.379334 0.2218 BFGS: 533 18:32:21 -604.412515 0.2202 BFGS: 534 18:32:22 -604.445445 0.2185 BFGS: 535 18:32:22 -604.478123 0.2168 BFGS: 536 18:32:23 -604.510548 0.2151 BFGS: 537 18:32:23 -604.542719 0.2134 BFGS: 538 18:32:24 -604.574636 0.2117 BFGS: 539 18:32:25 -604.606296 0.2100 BFGS: 540 18:32:26 -604.637699 0.2083 BFGS: 541 18:32:26 -604.668845 0.2066 BFGS: 542 18:32:27 -604.699731 0.2048 BFGS: 543 18:32:28 -604.730358 0.2031 BFGS: 544 18:32:28 -604.760723 0.2014 BFGS: 545 18:32:29 -604.790827 0.1996 BFGS: 546 18:32:29 -604.820668 0.1979 BFGS: 547 18:32:29 -604.850246 0.1961 BFGS: 548 18:32:30 -604.879559 0.1943 BFGS: 549 18:32:30 -604.908606 0.1926 BFGS: 550 18:32:31 -604.937386 0.1908 BFGS: 551 18:32:31 -604.965900 0.1890 BFGS: 552 18:32:32 -604.994145 0.1872 BFGS: 553 18:32:32 -605.022120 0.1854 BFGS: 554 18:32:33 -605.049826 0.1836 BFGS: 555 18:32:34 -605.077260 0.1818 BFGS: 556 18:32:34 -605.104423 0.1800 BFGS: 557 18:32:35 -605.131313 0.1781 BFGS: 558 18:32:36 -605.157928 0.1763 BFGS: 559 18:32:36 -605.184270 0.1745 BFGS: 560 18:32:37 -605.210336 0.1726 BFGS: 561 18:32:38 -605.236125 0.1708 BFGS: 562 18:32:38 -605.261637 0.1689 BFGS: 563 18:32:39 -605.286871 0.1671 BFGS: 564 18:32:39 -605.311826 0.1652 BFGS: 565 18:32:40 -605.336501 0.1633 BFGS: 566 18:32:40 -605.360895 0.1615 BFGS: 567 18:32:41 -605.385007 0.1596 BFGS: 568 18:32:41 -605.408836 0.1577 BFGS: 569 18:32:42 -605.432382 0.1558 BFGS: 570 18:32:43 -605.455643 0.1539 BFGS: 571 18:32:43 -605.478619 0.1520 BFGS: 572 18:32:44 -605.501308 0.1501 BFGS: 573 18:32:44 -605.523710 0.1481 BFGS: 574 18:32:45 -605.545824 0.1462 BFGS: 575 18:32:46 -605.567649 0.1443 BFGS: 576 18:32:47 -605.589184 0.1423 BFGS: 577 18:32:47 -605.610428 0.1404 BFGS: 578 18:32:48 -605.631379 0.1384 BFGS: 579 18:32:48 -605.652038 0.1365 BFGS: 580 18:32:49 -605.672403 0.1345 BFGS: 581 18:32:49 -605.692472 0.1326 BFGS: 582 18:32:50 -605.712246 0.1306 BFGS: 583 18:32:50 -605.731723 0.1286 BFGS: 584 18:32:51 -605.750903 0.1266 BFGS: 585 18:32:52 -605.769783 0.1246 BFGS: 586 18:32:52 -605.788363 0.1226 BFGS: 587 18:32:53 -605.806643 0.1206 BFGS: 588 18:32:53 -605.824620 0.1186 BFGS: 589 18:32:54 -605.842295 0.1165 BFGS: 590 18:32:54 -605.859666 0.1145 BFGS: 591 18:32:55 -605.876731 0.1125 BFGS: 592 18:32:55 -605.893490 0.1104 BFGS: 593 18:32:56 -605.909942 0.1084 BFGS: 594 18:32:56 -605.926086 0.1063 BFGS: 595 18:32:57 -605.941920 0.1043 BFGS: 596 18:32:58 -605.957444 0.1022 BFGS: 597 18:32:59 -605.972655 0.1001 BFGS: 598 18:33:00 -605.987555 0.0980 BFGS: 599 18:33:00 -606.002140 0.0959 BFGS: 600 18:33:01 -606.016410 0.0938 BFGS: 601 18:33:02 -606.030364 0.0917 BFGS: 602 18:33:02 -606.044000 0.0896 BFGS: 603 18:33:03 -606.057318 0.0874 BFGS: 604 18:33:03 -606.070316 0.0853 BFGS: 605 18:33:04 -606.082993 0.0832 BFGS: 606 18:33:05 -606.095348 0.0810 BFGS: 607 18:33:05 -606.107379 0.0789 BFGS: 608 18:33:06 -606.119086 0.0767 BFGS: 609 18:33:06 -606.130467 0.0745 BFGS: 610 18:33:07 -606.141520 0.0723 BFGS: 611 18:33:07 -606.152246 0.0701 BFGS: 612 18:33:08 -606.162641 0.0679 BFGS: 613 18:33:08 -606.172706 0.0657 BFGS: 614 18:33:09 -606.182438 0.0635 BFGS: 615 18:33:10 -606.191837 0.0613 BFGS: 616 18:33:10 -606.200901 0.0590 BFGS: 617 18:33:11 -606.209629 0.0568 BFGS: 618 18:33:11 -606.218020 0.0546 BFGS: 619 18:33:12 -606.226071 0.0523 BFGS: 620 18:33:12 -606.233783 0.0500 BFGS: 621 18:33:13 -606.241153 0.0477 BFGS: 622 18:33:13 -606.248180 0.0455 BFGS: 623 18:33:14 -606.254863 0.0432 BFGS: 624 18:33:14 -606.261201 0.0409 BFGS: 625 18:33:15 -606.267191 0.0386 BFGS: 626 18:33:15 -606.272834 0.0362 BFGS: 627 18:33:16 -606.278126 0.0339 BFGS: 628 18:33:16 -606.283068 0.0316 BFGS: 629 18:33:17 -606.287657 0.0292 BFGS: 630 18:33:17 -606.291892 0.0269 BFGS: 631 18:33:18 -606.295772 0.0245 BFGS: 632 18:33:18 -606.299296 0.0221 BFGS: 633 18:33:19 -606.302461 0.0197 BFGS: 634 18:33:19 -606.305267 0.0173 BFGS: 635 18:33:20 -606.307712 0.0149 BFGS: 636 18:33:21 -606.309794 0.0125 BFGS: 637 18:33:22 -606.311513 0.0101 BFGS: 638 18:33:22 -606.312867 0.0077 BFGS: 639 18:33:23 -606.313855 0.0053 BFGS: 640 18:33:23 -606.314480 0.0030 BFGS: 641 18:33:23 -606.314742 0.0006 BFGS: 642 18:33:24 -606.314751 0.0003 BFGS: 643 18:33:24 -606.314751 0.0002 BFGS: 644 18:33:25 -606.314752 0.0000 BFGS: 645 18:33:26 -606.314752 0.0000 BFGS: 646 18:33:26 -606.314752 0.0000 BFGS: 647 18:33:26 -606.314752 0.0000 BFGS: 648 18:33:26 -606.314752 0.0000 Minimization converged after 648 steps. Maximum force component: 7.390968729398975e-10 eV/Angstrom Maximum stress component: 4.314008457661469e-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', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.43468746e-32 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.19335183e-01 9.19335183e-01 9.19335183e-01] [8.06648171e-02 5.80664817e-01 4.19335183e-01] [5.80664817e-01 4.19335183e-01 8.06648171e-02] [4.19335183e-01 8.06648171e-02 5.80664817e-01] [6.69335183e-01 1.69335183e-01 8.30664817e-01] [3.30664817e-01 3.30664817e-01 3.30664817e-01] [1.69335183e-01 8.30664817e-01 6.69335183e-01] [8.30664817e-01 6.69335183e-01 1.69335183e-01] [1.69335183e-01 6.69335183e-01 8.30664817e-01] [6.69335183e-01 8.30664817e-01 1.69335183e-01] [8.30664817e-01 1.69335183e-01 6.69335183e-01] [5.80664817e-01 8.06648171e-02 4.19335183e-01] [8.06648171e-02 4.19335183e-01 5.80664817e-01] [4.19335183e-01 5.80664817e-01 8.06648171e-02] [9.19335183e-01 4.19335183e-01 4.19335183e-01] [8.06648171e-02 8.06648171e-02 9.19335183e-01] [5.80664817e-01 9.19335183e-01 5.80664817e-01] [6.69335183e-01 6.69335183e-01 3.30664817e-01] [3.30664817e-01 8.30664817e-01 8.30664817e-01] [1.69335183e-01 3.30664817e-01 1.69335183e-01] [1.69335183e-01 1.69335183e-01 3.30664817e-01] [6.69335183e-01 3.30664817e-01 6.69335183e-01] [5.80664817e-01 5.80664817e-01 9.19335183e-01] [8.06648171e-02 9.19335183e-01 8.06648171e-02] [4.19335183e-01 9.19335183e-01 4.19335183e-01] [9.19335183e-01 8.06648171e-02 8.06648171e-02] [8.30664817e-01 3.30664817e-01 8.30664817e-01] [3.30664817e-01 6.69335183e-01 6.69335183e-01] [3.30664817e-01 1.69335183e-01 1.69335183e-01] [9.19335183e-01 5.80664817e-01 5.80664817e-01] [4.19335183e-01 4.19335183e-01 9.19335183e-01] [8.30664817e-01 8.30664817e-01 3.30664817e-01] [5.89263431e-01 5.89263431e-01 2.41725151e-01] [4.10736569e-01 9.10736569e-01 7.41725151e-01] [9.10736569e-01 8.92634310e-02 7.58274849e-01] [8.92634310e-02 4.10736569e-01 2.58274849e-01] [2.41725151e-01 5.89263431e-01 5.89263431e-01] [7.41725151e-01 4.10736569e-01 9.10736569e-01] [7.58274849e-01 9.10736569e-01 8.92634310e-02] [2.58274849e-01 8.92634310e-02 4.10736569e-01] [5.89263431e-01 2.41725151e-01 5.89263431e-01] [9.10736569e-01 7.41725151e-01 4.10736569e-01] [8.92634310e-02 7.58274849e-01 9.10736569e-01] [4.10736569e-01 2.58274849e-01 8.92634310e-02] [3.39263431e-01 8.39263431e-01 5.08274849e-01] [6.60736569e-01 6.60736569e-01 8.27484904e-03] [8.39263431e-01 1.60736569e-01 9.91725151e-01] [1.60736569e-01 3.39263431e-01 4.91725151e-01] [3.39263431e-01 4.91725151e-01 1.60736569e-01] [1.60736569e-01 9.91725151e-01 8.39263431e-01] [6.60736569e-01 8.27484904e-03 6.60736569e-01] [8.39263431e-01 5.08274849e-01 3.39263431e-01] [9.91725151e-01 8.39263431e-01 1.60736569e-01] [4.91725151e-01 1.60736569e-01 3.39263431e-01] [5.08274849e-01 3.39263431e-01 8.39263431e-01] [8.27484904e-03 6.60736569e-01 6.60736569e-01] [8.39263431e-01 3.39263431e-01 5.08274849e-01] [3.39263431e-01 1.60736569e-01 4.91725151e-01] [1.60736569e-01 8.39263431e-01 9.91725151e-01] [5.08274849e-01 8.39263431e-01 3.39263431e-01] [4.91725151e-01 3.39263431e-01 1.60736569e-01] [9.91725151e-01 1.60736569e-01 8.39263431e-01] [3.39263431e-01 5.08274849e-01 8.39263431e-01] [1.60736569e-01 4.91725151e-01 3.39263431e-01] [8.39263431e-01 9.91725151e-01 1.60736569e-01] [9.10736569e-01 4.10736569e-01 7.41725151e-01] [4.10736569e-01 8.92634310e-02 2.58274849e-01] [8.92634310e-02 9.10736569e-01 7.58274849e-01] [9.10736569e-01 7.58274849e-01 8.92634310e-02] [8.92634310e-02 2.58274849e-01 4.10736569e-01] [4.10736569e-01 7.41725151e-01 9.10736569e-01] [2.58274849e-01 4.10736569e-01 8.92634310e-02] [7.58274849e-01 8.92634310e-02 9.10736569e-01] [7.41725151e-01 9.10736569e-01 4.10736569e-01] [5.89263431e-01 8.92634310e-02 7.41725151e-01] [4.10736569e-01 4.10736569e-01 2.41725151e-01] [9.10736569e-01 5.89263431e-01 2.58274849e-01] [2.41725151e-01 8.92634310e-02 8.92634310e-02] [7.58274849e-01 4.10736569e-01 5.89263431e-01] [2.58274849e-01 5.89263431e-01 9.10736569e-01] [5.89263431e-01 7.41725151e-01 8.92634310e-02] [9.10736569e-01 2.41725151e-01 9.10736569e-01] [4.10736569e-01 7.58274849e-01 5.89263431e-01] [3.39263431e-01 3.39263431e-01 8.27484904e-03] [6.60736569e-01 1.60736569e-01 5.08274849e-01] [8.39263431e-01 6.60736569e-01 4.91725151e-01] [3.39263431e-01 9.91725151e-01 6.60736569e-01] [6.60736569e-01 5.08274849e-01 1.60736569e-01] [8.39263431e-01 8.27484904e-03 8.39263431e-01] [9.91725151e-01 3.39263431e-01 6.60736569e-01] [4.91725151e-01 6.60736569e-01 8.39263431e-01] [8.27484904e-03 1.60736569e-01 1.60736569e-01] [8.39263431e-01 8.39263431e-01 8.27484904e-03] [3.39263431e-01 6.60736569e-01 9.91725151e-01] [4.91725151e-01 8.39263431e-01 6.60736569e-01] [9.91725151e-01 6.60736569e-01 3.39263431e-01] [3.39263431e-01 8.27484904e-03 3.39263431e-01] [8.39263431e-01 4.91725151e-01 6.60736569e-01] [9.10736569e-01 9.10736569e-01 2.41725151e-01] [4.10736569e-01 5.89263431e-01 7.58274849e-01] [9.10736569e-01 2.58274849e-01 5.89263431e-01] [4.10736569e-01 2.41725151e-01 4.10736569e-01] [2.58274849e-01 9.10736569e-01 5.89263431e-01] [7.58274849e-01 5.89263431e-01 4.10736569e-01] [8.92634310e-02 5.89263431e-01 7.41725151e-01] [5.89263431e-01 4.10736569e-01 7.58274849e-01] [7.41725151e-01 5.89263431e-01 8.92634310e-02] [2.41725151e-01 4.10736569e-01 4.10736569e-01] [8.92634310e-02 2.41725151e-01 8.92634310e-02] [5.89263431e-01 7.58274849e-01 4.10736569e-01] [1.60736569e-01 6.60736569e-01 5.08274849e-01] [6.60736569e-01 3.39263431e-01 9.91725151e-01] [6.60736569e-01 9.91725151e-01 3.39263431e-01] [1.60736569e-01 8.27484904e-03 1.60736569e-01] [8.27484904e-03 3.39263431e-01 3.39263431e-01] [5.08274849e-01 6.60736569e-01 1.60736569e-01] [6.60736569e-01 8.39263431e-01 4.91725151e-01] [8.27484904e-03 8.39263431e-01 8.39263431e-01] [6.60736569e-01 4.91725151e-01 8.39263431e-01] [5.89263431e-01 9.10736569e-01 2.58274849e-01] [5.89263431e-01 2.58274849e-01 9.10736569e-01] [2.41725151e-01 9.10736569e-01 9.10736569e-01] [8.92634310e-02 8.92634310e-02 2.41725151e-01] [7.41725151e-01 8.92634310e-02 5.89263431e-01] [8.92634310e-02 7.41725151e-01 5.89263431e-01] [1.60736569e-01 1.60736569e-01 8.27484904e-03] [1.60736569e-01 5.08274849e-01 6.60736569e-01] [5.08274849e-01 1.60736569e-01 6.60736569e-01]] cellpar = Cell([[19.266229609771994, -4.215526640877178e-33, -1.5776291550500986e-32], [-2.904297865916456e-31, 19.266229609771994, 9.070346343230338e-18], [1.7338540773467851e-31, 9.070346343230174e-18, 19.266229609771994]]) forces = [[-4.74949229e-31 1.58316410e-31 -1.58316410e-31] [-4.74949229e-31 -3.16632819e-31 -1.58316410e-31] [ 1.58316410e-31 7.45337669e-50 1.58316410e-31] [ 1.58316410e-31 -3.46402517e-65 -1.29638538e-64] [-3.16632819e-31 -1.18737307e-31 2.47369390e-32] [ 9.89477561e-33 2.77053717e-31 -2.37474615e-31] [-4.05685800e-31 6.43160414e-32 -7.91582048e-32] [ 2.37474615e-31 7.91582048e-32 -2.37474615e-31] [ 3.95994456e-10 3.95994456e-10 3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 3.95994456e-10] [-3.95994456e-10 3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 3.95994456e-10 -3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 3.95994456e-10] [-3.95994456e-10 3.95994456e-10 3.95994456e-10] [ 3.95994456e-10 3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 3.95994456e-10] [-3.95994456e-10 3.95994456e-10 3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 3.95994456e-10] [-3.95994456e-10 3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 3.95994456e-10 3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 3.95994456e-10] [-3.95994456e-10 3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 3.95994456e-10 -3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 3.95994456e-10] [ 3.95994456e-10 3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 3.95994456e-10] [-3.95994456e-10 3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 3.95994456e-10 3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [-3.95994456e-10 3.95994456e-10 3.95994456e-10] [-3.95994456e-10 3.95994456e-10 3.95994456e-10] [ 3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [ 3.95994456e-10 3.95994456e-10 3.95994456e-10] [-3.95994456e-10 -3.95994456e-10 -3.95994456e-10] [-1.59848320e-10 -1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [-1.59848320e-10 1.59848320e-10 -7.39096873e-10] [ 7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 1.59848320e-10] [-7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 -1.59848320e-10 1.59848320e-10] [-1.59848320e-10 7.39096873e-10 -1.59848320e-10] [ 1.59848320e-10 7.39096873e-10 1.59848320e-10] [-1.59848320e-10 -7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [-1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [ 1.59848320e-10 1.59848320e-10 -7.39096873e-10] [-1.59848320e-10 1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 -1.59848320e-10 7.39096873e-10] [-1.59848320e-10 7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 7.39096873e-10 -1.59848320e-10] [ 1.59848320e-10 -7.39096873e-10 1.59848320e-10] [-1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [ 7.39096873e-10 -1.59848320e-10 1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 1.59848320e-10 1.59848320e-10] [-1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [-1.59848320e-10 1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 -1.59848320e-10 7.39096873e-10] [-7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [ 7.39096873e-10 -1.59848320e-10 1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [ 1.59848320e-10 7.39096873e-10 -1.59848320e-10] [-1.59848320e-10 7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [-1.59848320e-10 1.59848320e-10 -7.39096873e-10] [ 1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [-1.59848320e-10 -7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 7.39096873e-10 1.59848320e-10] [-7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 -1.59848320e-10 1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 1.59848320e-10] [-1.59848320e-10 -1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [ 7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 -1.59848320e-10 1.59848320e-10] [-1.59848320e-10 7.39096873e-10 -1.59848320e-10] [ 1.59848320e-10 7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [-1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [ 1.59848320e-10 1.59848320e-10 -7.39096873e-10] [-1.59848320e-10 1.59848320e-10 7.39096873e-10] [-1.59848320e-10 7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 -7.39096873e-10 1.59848320e-10] [-1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [ 7.39096873e-10 -1.59848320e-10 1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 1.59848320e-10 1.59848320e-10] [-1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [-1.59848320e-10 1.59848320e-10 7.39096873e-10] [ 7.39096873e-10 -1.59848320e-10 1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [-1.59848320e-10 7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 -1.59848320e-10 -7.39096873e-10] [ 1.59848320e-10 -7.39096873e-10 -1.59848320e-10] [ 1.59848320e-10 7.39096873e-10 1.59848320e-10] [-7.39096873e-10 1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 -1.59848320e-10 1.59848320e-10] [-1.59848320e-10 -1.59848320e-10 7.39096873e-10] [-1.59848320e-10 1.59848320e-10 -7.39096873e-10] [ 7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 1.59848320e-10] [-1.59848320e-10 7.39096873e-10 -1.59848320e-10] [-1.59848320e-10 -7.39096873e-10 1.59848320e-10] [ 1.59848320e-10 1.59848320e-10 -7.39096873e-10] [ 1.59848320e-10 -1.59848320e-10 7.39096873e-10] [ 1.59848320e-10 7.39096873e-10 -1.59848320e-10] [ 1.59848320e-10 -7.39096873e-10 1.59848320e-10] [-7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [-7.39096873e-10 1.59848320e-10 1.59848320e-10] [ 1.59848320e-10 -1.59848320e-10 7.39096873e-10] [-7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [ 1.59848320e-10 7.39096873e-10 -1.59848320e-10] [-1.59848320e-10 1.59848320e-10 -7.39096873e-10] [-1.59848320e-10 -7.39096873e-10 1.59848320e-10] [ 7.39096873e-10 1.59848320e-10 1.59848320e-10] [-1.59848320e-10 -1.59848320e-10 7.39096873e-10] [ 7.39096873e-10 -1.59848320e-10 -1.59848320e-10] [-1.59848320e-10 7.39096873e-10 -1.59848320e-10] [ 1.59848320e-10 1.59848320e-10 -7.39096873e-10] [ 1.59848320e-10 -7.39096873e-10 1.59848320e-10] [-7.39096873e-10 1.59848320e-10 1.59848320e-10]] stress = [-4.31400846e-12 -4.31400846e-12 -4.31400846e-12 -6.85865124e-28 -5.31308763e-33 -3.94810701e-49] energy per atom = 0.4473853218786534 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.34192638 0.34192638 0.34192638] [0.69248263 0.69248263 0.49542266]] spacegroup = 227 cell = [[15.4152, 0, 0], [0, 15.4152, 0], [0, 0, 15.4152]] ========================================= Step Time Energy fmax BFGS: 0 18:34:44 -612.964550 0.2784 BFGS: 1 18:34:44 -613.047278 0.2732 BFGS: 2 18:34:44 -613.172590 0.2528 BFGS: 3 18:34:44 -613.182087 0.2513 BFGS: 4 18:34:44 -613.219901 0.2439 BFGS: 5 18:34:45 -613.224523 0.2436 BFGS: 6 18:34:45 -613.250820 0.2413 BFGS: 7 18:34:45 -613.275098 0.2382 BFGS: 8 18:34:45 -613.300279 0.2346 BFGS: 9 18:34:45 -613.326556 0.2308 BFGS: 10 18:34:46 -613.353718 0.2269 BFGS: 11 18:34:46 -613.381544 0.2229 BFGS: 12 18:34:46 -613.409862 0.2290 BFGS: 13 18:34:47 -613.438534 0.2384 BFGS: 14 18:34:47 -613.467451 0.2457 BFGS: 15 18:34:47 -613.496521 0.2512 BFGS: 16 18:34:48 -613.525663 0.2552 BFGS: 17 18:34:48 -613.554804 0.2578 BFGS: 18 18:34:49 -613.583876 0.2593 BFGS: 19 18:34:49 -613.612818 0.2599 BFGS: 20 18:34:50 -613.641572 0.2595 BFGS: 21 18:34:50 -613.670081 0.2584 BFGS: 22 18:34:50 -613.698297 0.2566 BFGS: 23 18:34:51 -613.726171 0.2542 BFGS: 24 18:34:51 -613.753660 0.2512 BFGS: 25 18:34:52 -613.780724 0.2478 BFGS: 26 18:34:52 -613.807326 0.2440 BFGS: 27 18:34:52 -613.833433 0.2397 BFGS: 28 18:34:53 -613.859013 0.2352 BFGS: 29 18:34:53 -613.884039 0.2303 BFGS: 30 18:34:53 -613.908487 0.2252 BFGS: 31 18:34:54 -613.932332 0.2198 BFGS: 32 18:34:54 -613.955555 0.2142 BFGS: 33 18:34:55 -613.978137 0.2084 BFGS: 34 18:34:55 -614.000060 0.2025 BFGS: 35 18:34:56 -614.021310 0.1963 BFGS: 36 18:34:56 -614.041870 0.1901 BFGS: 37 18:34:56 -614.061730 0.1836 BFGS: 38 18:34:57 -614.080875 0.1771 BFGS: 39 18:34:57 -614.099294 0.1704 BFGS: 40 18:34:57 -614.116977 0.1636 BFGS: 41 18:34:58 -614.133912 0.1567 BFGS: 42 18:34:58 -614.150090 0.1497 BFGS: 43 18:34:58 -614.165500 0.1426 BFGS: 44 18:34:58 -614.180134 0.1354 BFGS: 45 18:34:59 -614.193980 0.1281 BFGS: 46 18:34:59 -614.207031 0.1207 BFGS: 47 18:34:59 -614.219275 0.1132 BFGS: 48 18:35:00 -614.230696 0.1055 BFGS: 49 18:35:00 -614.241248 0.0979 BFGS: 50 18:35:00 -614.250931 0.0900 BFGS: 51 18:35:01 -614.259735 0.0819 BFGS: 52 18:35:01 -614.267639 0.0736 BFGS: 53 18:35:02 -614.274623 0.0651 BFGS: 54 18:35:02 -614.280668 0.0563 BFGS: 55 18:35:02 -614.285756 0.0473 BFGS: 56 18:35:02 -614.289869 0.0380 BFGS: 57 18:35:03 -614.292986 0.0284 BFGS: 58 18:35:03 -614.295086 0.0185 BFGS: 59 18:35:03 -614.296142 0.0081 BFGS: 60 18:35:04 -614.296269 0.0026 BFGS: 61 18:35:05 -614.296272 0.0021 BFGS: 62 18:35:05 -614.296279 0.0000 BFGS: 63 18:35:05 -614.296279 0.0000 BFGS: 64 18:35:06 -614.296279 0.0000 BFGS: 65 18:35:06 -614.296279 0.0000 BFGS: 66 18:35:07 -614.296279 0.0000 Minimization converged after 66 steps. Maximum force component: 3.6795618644062357e-09 eV/Angstrom Maximum stress component: 4.9703550163587155e-11 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', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.20051389e-32 0.00000000e+00 0.00000000e+00] [1.02074286e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [3.41751929e-01 3.41751929e-01 3.41751929e-01] [6.58248071e-01 1.58248071e-01 8.41751929e-01] [1.58248071e-01 8.41751929e-01 6.58248071e-01] [8.41751929e-01 6.58248071e-01 1.58248071e-01] [9.17519291e-02 5.91751929e-01 4.08248071e-01] [9.08248071e-01 9.08248071e-01 9.08248071e-01] [5.91751929e-01 4.08248071e-01 9.17519291e-02] [4.08248071e-01 9.17519291e-02 5.91751929e-01] [5.91751929e-01 9.17519291e-02 4.08248071e-01] [9.17519291e-02 4.08248071e-01 5.91751929e-01] [4.08248071e-01 5.91751929e-01 9.17519291e-02] [1.58248071e-01 6.58248071e-01 8.41751929e-01] [6.58248071e-01 8.41751929e-01 1.58248071e-01] [8.41751929e-01 1.58248071e-01 6.58248071e-01] [3.41751929e-01 8.41751929e-01 8.41751929e-01] [6.58248071e-01 6.58248071e-01 3.41751929e-01] [1.58248071e-01 3.41751929e-01 1.58248071e-01] [9.17519291e-02 9.17519291e-02 9.08248071e-01] [9.08248071e-01 4.08248071e-01 4.08248071e-01] [5.91751929e-01 9.08248071e-01 5.91751929e-01] [5.91751929e-01 5.91751929e-01 9.08248071e-01] [9.17519291e-02 9.08248071e-01 9.17519291e-02] [1.58248071e-01 1.58248071e-01 3.41751929e-01] [6.58248071e-01 3.41751929e-01 6.58248071e-01] [8.41751929e-01 3.41751929e-01 8.41751929e-01] [3.41751929e-01 6.58248071e-01 6.58248071e-01] [4.08248071e-01 9.08248071e-01 4.08248071e-01] [9.08248071e-01 9.17519291e-02 9.17519291e-02] [9.08248071e-01 5.91751929e-01 5.91751929e-01] [3.41751929e-01 1.58248071e-01 1.58248071e-01] [8.41751929e-01 8.41751929e-01 3.41751929e-01] [4.08248071e-01 4.08248071e-01 9.08248071e-01] [6.92629683e-01 6.92629683e-01 4.94945419e-01] [3.07370317e-01 8.07370317e-01 9.94945419e-01] [8.07370317e-01 1.92629683e-01 5.05054581e-01] [1.92629683e-01 3.07370317e-01 5.05458125e-03] [4.94945419e-01 6.92629683e-01 6.92629683e-01] [9.94945419e-01 3.07370317e-01 8.07370317e-01] [5.05054581e-01 8.07370317e-01 1.92629683e-01] [5.05458125e-03 1.92629683e-01 3.07370317e-01] [6.92629683e-01 4.94945419e-01 6.92629683e-01] [8.07370317e-01 9.94945419e-01 3.07370317e-01] [1.92629683e-01 5.05054581e-01 8.07370317e-01] [3.07370317e-01 5.05458125e-03 1.92629683e-01] [4.42629683e-01 9.42629683e-01 2.55054581e-01] [5.57370317e-01 5.57370317e-01 7.55054581e-01] [9.42629683e-01 5.73703166e-02 2.44945419e-01] [5.73703166e-02 4.42629683e-01 7.44945419e-01] [4.42629683e-01 7.44945419e-01 5.73703166e-02] [5.73703166e-02 2.44945419e-01 9.42629683e-01] [5.57370317e-01 7.55054581e-01 5.57370317e-01] [9.42629683e-01 2.55054581e-01 4.42629683e-01] [2.44945419e-01 9.42629683e-01 5.73703166e-02] [7.44945419e-01 5.73703166e-02 4.42629683e-01] [2.55054581e-01 4.42629683e-01 9.42629683e-01] [7.55054581e-01 5.57370317e-01 5.57370317e-01] [9.42629683e-01 4.42629683e-01 2.55054581e-01] [4.42629683e-01 5.73703166e-02 7.44945419e-01] [5.73703166e-02 9.42629683e-01 2.44945419e-01] [2.55054581e-01 9.42629683e-01 4.42629683e-01] [7.44945419e-01 4.42629683e-01 5.73703166e-02] [2.44945419e-01 5.73703166e-02 9.42629683e-01] [4.42629683e-01 2.55054581e-01 9.42629683e-01] [5.73703166e-02 7.44945419e-01 4.42629683e-01] [9.42629683e-01 2.44945419e-01 5.73703166e-02] [8.07370317e-01 3.07370317e-01 9.94945419e-01] [3.07370317e-01 1.92629683e-01 5.05458125e-03] [1.92629683e-01 8.07370317e-01 5.05054581e-01] [8.07370317e-01 5.05054581e-01 1.92629683e-01] [1.92629683e-01 5.05458125e-03 3.07370317e-01] [3.07370317e-01 9.94945419e-01 8.07370317e-01] [5.05458125e-03 3.07370317e-01 1.92629683e-01] [5.05054581e-01 1.92629683e-01 8.07370317e-01] [9.94945419e-01 8.07370317e-01 3.07370317e-01] [6.92629683e-01 1.92629683e-01 9.94945419e-01] [3.07370317e-01 3.07370317e-01 4.94945419e-01] [8.07370317e-01 6.92629683e-01 5.05458125e-03] [4.94945419e-01 1.92629683e-01 1.92629683e-01] [5.05054581e-01 3.07370317e-01 6.92629683e-01] [5.05458125e-03 6.92629683e-01 8.07370317e-01] [6.92629683e-01 9.94945419e-01 1.92629683e-01] [8.07370317e-01 4.94945419e-01 8.07370317e-01] [3.07370317e-01 5.05054581e-01 6.92629683e-01] [4.42629683e-01 4.42629683e-01 7.55054581e-01] [5.57370317e-01 5.73703166e-02 2.55054581e-01] [9.42629683e-01 5.57370317e-01 7.44945419e-01] [4.42629683e-01 2.44945419e-01 5.57370317e-01] [5.57370317e-01 2.55054581e-01 5.73703166e-02] [9.42629683e-01 7.55054581e-01 9.42629683e-01] [2.44945419e-01 4.42629683e-01 5.57370317e-01] [7.44945419e-01 5.57370317e-01 9.42629683e-01] [7.55054581e-01 5.73703166e-02 5.73703166e-02] [9.42629683e-01 9.42629683e-01 7.55054581e-01] [4.42629683e-01 5.57370317e-01 2.44945419e-01] [7.44945419e-01 9.42629683e-01 5.57370317e-01] [2.44945419e-01 5.57370317e-01 4.42629683e-01] [4.42629683e-01 7.55054581e-01 4.42629683e-01] [9.42629683e-01 7.44945419e-01 5.57370317e-01] [8.07370317e-01 8.07370317e-01 4.94945419e-01] [3.07370317e-01 6.92629683e-01 5.05054581e-01] [8.07370317e-01 5.05458125e-03 6.92629683e-01] [3.07370317e-01 4.94945419e-01 3.07370317e-01] [5.05458125e-03 8.07370317e-01 6.92629683e-01] [5.05054581e-01 6.92629683e-01 3.07370317e-01] [1.92629683e-01 6.92629683e-01 9.94945419e-01] [6.92629683e-01 3.07370317e-01 5.05054581e-01] [9.94945419e-01 6.92629683e-01 1.92629683e-01] [4.94945419e-01 3.07370317e-01 3.07370317e-01] [1.92629683e-01 4.94945419e-01 1.92629683e-01] [6.92629683e-01 5.05054581e-01 3.07370317e-01] [5.73703166e-02 5.57370317e-01 2.55054581e-01] [5.57370317e-01 4.42629683e-01 2.44945419e-01] [5.57370317e-01 2.44945419e-01 4.42629683e-01] [5.73703166e-02 7.55054581e-01 5.73703166e-02] [7.55054581e-01 4.42629683e-01 4.42629683e-01] [2.55054581e-01 5.57370317e-01 5.73703166e-02] [5.57370317e-01 9.42629683e-01 7.44945419e-01] [7.55054581e-01 9.42629683e-01 9.42629683e-01] [5.57370317e-01 7.44945419e-01 9.42629683e-01] [6.92629683e-01 8.07370317e-01 5.05458125e-03] [6.92629683e-01 5.05458125e-03 8.07370317e-01] [4.94945419e-01 8.07370317e-01 8.07370317e-01] [1.92629683e-01 1.92629683e-01 4.94945419e-01] [9.94945419e-01 1.92629683e-01 6.92629683e-01] [1.92629683e-01 9.94945419e-01 6.92629683e-01] [5.73703166e-02 5.73703166e-02 7.55054581e-01] [5.73703166e-02 2.55054581e-01 5.57370317e-01] [2.55054581e-01 5.73703166e-02 5.57370317e-01]] cellpar = Cell([[15.098909539802811, 4.718067719549714e-32, -4.5868387605113007e-32], [-5.033348745706398e-32, 15.098909539802811, 1.6810864037790018e-17], [-4.43181718312003e-32, 1.6810864037789907e-17, 15.098909539802811]]) forces = [[-6.20361430e-32 6.20361430e-32 -6.20361430e-31] [ 1.24072286e-31 -5.58325287e-31 3.10180715e-31] [-6.20361430e-31 6.20361430e-31 -7.44433715e-31] [-1.87030847e-63 1.24072286e-31 4.96289144e-31] [ 9.92578287e-31 -7.44433715e-31 -8.28839589e-49] [ 2.40390054e-31 -4.03234929e-31 4.96289144e-31] [-2.94671679e-31 5.27307215e-31 9.30542144e-32] [ 4.96289144e-31 4.03234929e-31 3.72216858e-31] [ 7.33865812e-10 7.33865812e-10 7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 7.33865812e-10] [-7.33865812e-10 7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 7.33865812e-10 -7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 7.33865812e-10] [-7.33865812e-10 7.33865812e-10 7.33865812e-10] [ 7.33865812e-10 7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 7.33865812e-10] [-7.33865812e-10 7.33865812e-10 7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 7.33865812e-10] [-7.33865812e-10 7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 7.33865812e-10 7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 7.33865812e-10] [-7.33865812e-10 7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 7.33865812e-10 -7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 7.33865812e-10] [ 7.33865812e-10 7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 7.33865812e-10] [-7.33865812e-10 7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 7.33865812e-10 7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [-7.33865812e-10 7.33865812e-10 7.33865812e-10] [-7.33865812e-10 7.33865812e-10 7.33865812e-10] [ 7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [ 7.33865812e-10 7.33865812e-10 7.33865812e-10] [-7.33865812e-10 -7.33865812e-10 -7.33865812e-10] [ 3.89857941e-11 3.89857941e-11 3.67956186e-09] [-3.89857941e-11 -3.89857941e-11 3.67956186e-09] [-3.89857941e-11 3.89857941e-11 -3.67956186e-09] [ 3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [ 3.67956186e-09 3.89857941e-11 3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 -3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 3.89857941e-11] [-3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.67956186e-09 3.89857941e-11] [-3.89857941e-11 3.67956186e-09 -3.89857941e-11] [ 3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 -3.67956186e-09 3.89857941e-11] [ 3.89857941e-11 3.89857941e-11 -3.67956186e-09] [-3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [ 3.89857941e-11 -3.89857941e-11 3.67956186e-09] [-3.89857941e-11 3.89857941e-11 3.67956186e-09] [ 3.89857941e-11 3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 3.67956186e-09 3.89857941e-11] [-3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [ 3.89857941e-11 -3.67956186e-09 3.89857941e-11] [ 3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 3.89857941e-11] [-3.67956186e-09 3.89857941e-11 3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.89857941e-11 -3.67956186e-09] [ 3.89857941e-11 -3.89857941e-11 3.67956186e-09] [-3.89857941e-11 3.89857941e-11 3.67956186e-09] [-3.67956186e-09 3.89857941e-11 3.89857941e-11] [ 3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 3.89857941e-11] [ 3.89857941e-11 -3.67956186e-09 3.89857941e-11] [-3.89857941e-11 3.67956186e-09 3.89857941e-11] [ 3.89857941e-11 3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 -3.89857941e-11 3.67956186e-09] [-3.89857941e-11 3.89857941e-11 -3.67956186e-09] [ 3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [-3.89857941e-11 -3.67956186e-09 3.89857941e-11] [ 3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 3.67956186e-09 -3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 3.89857941e-11] [-3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.89857941e-11 3.67956186e-09] [-3.89857941e-11 -3.89857941e-11 3.67956186e-09] [-3.89857941e-11 3.89857941e-11 -3.67956186e-09] [ 3.67956186e-09 3.89857941e-11 3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 3.89857941e-11] [-3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.67956186e-09 3.89857941e-11] [-3.89857941e-11 3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 -3.67956186e-09 3.89857941e-11] [ 3.89857941e-11 3.89857941e-11 -3.67956186e-09] [-3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [ 3.89857941e-11 -3.89857941e-11 3.67956186e-09] [ 3.89857941e-11 3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [ 3.89857941e-11 -3.67956186e-09 3.89857941e-11] [ 3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.89857941e-11 -3.67956186e-09] [ 3.89857941e-11 -3.89857941e-11 3.67956186e-09] [ 3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 3.89857941e-11] [ 3.89857941e-11 -3.67956186e-09 3.89857941e-11] [ 3.89857941e-11 3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 -3.89857941e-11 3.67956186e-09] [-3.89857941e-11 3.89857941e-11 -3.67956186e-09] [-3.89857941e-11 -3.67956186e-09 3.89857941e-11] [-3.89857941e-11 3.67956186e-09 -3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 3.89857941e-11] [-3.67956186e-09 3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.89857941e-11 3.67956186e-09] [ 3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [ 3.67956186e-09 3.89857941e-11 3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.67956186e-09 3.89857941e-11] [ 3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [-3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [-3.89857941e-11 3.89857941e-11 3.67956186e-09] [-3.89857941e-11 3.67956186e-09 3.89857941e-11] [-3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [-3.67956186e-09 3.89857941e-11 3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 -3.89857941e-11] [-3.89857941e-11 3.89857941e-11 3.67956186e-09] [-3.67956186e-09 3.89857941e-11 3.89857941e-11] [-3.89857941e-11 3.67956186e-09 3.89857941e-11] [ 3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [ 3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [ 3.67956186e-09 -3.89857941e-11 -3.89857941e-11] [ 3.89857941e-11 3.89857941e-11 3.67956186e-09] [ 3.67956186e-09 3.89857941e-11 3.89857941e-11] [ 3.89857941e-11 3.67956186e-09 3.89857941e-11] [-3.89857941e-11 -3.89857941e-11 -3.67956186e-09] [-3.89857941e-11 -3.67956186e-09 -3.89857941e-11] [-3.67956186e-09 -3.89857941e-11 -3.89857941e-11]] stress = [-4.97035502e-11 -4.97035502e-11 -4.97035502e-11 -3.46262492e-26 -4.32533033e-34 -1.50215398e-49] energy per atom = 0.3886976244356487 =============================================== 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