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 15:20:00 -563.227042 0.687668 BFGS: 1 15:20:01 -563.968895 0.640465 BFGS: 2 15:20:01 -565.571637 0.493433 BFGS: 3 15:20:03 -565.753122 0.502503 BFGS: 4 15:20:04 -566.837441 0.579148 BFGS: 5 15:20:04 -568.001968 0.667966 BFGS: 6 15:20:05 -569.325389 0.753292 BFGS: 7 15:20:06 -570.737774 0.812266 BFGS: 8 15:20:07 -572.211950 0.834981 BFGS: 9 15:20:08 -573.666268 0.805556 BFGS: 10 15:20:09 -575.023890 0.715338 BFGS: 11 15:20:10 -576.176311 0.554100 BFGS: 12 15:20:11 -577.002928 0.320109 BFGS: 13 15:20:13 -577.382092 0.187000 BFGS: 14 15:20:13 -577.397200 0.204697 BFGS: 15 15:20:14 -577.399737 0.206050 BFGS: 16 15:20:16 -577.429779 0.214324 BFGS: 17 15:20:17 -577.455062 0.218032 BFGS: 18 15:20:18 -577.477539 0.218833 BFGS: 19 15:20:19 -577.497955 0.217670 BFGS: 20 15:20:20 -577.516854 0.215127 BFGS: 21 15:20:21 -577.534732 0.211614 BFGS: 22 15:20:22 -577.552010 0.207420 BFGS: 23 15:20:23 -577.569008 0.202744 BFGS: 24 15:20:25 -577.585942 0.197729 BFGS: 25 15:20:26 -577.602943 0.192472 BFGS: 26 15:20:28 -577.620083 0.187045 BFGS: 27 15:20:29 -577.637389 0.181502 BFGS: 28 15:20:30 -577.654862 0.175883 BFGS: 29 15:20:30 -577.672481 0.170221 BFGS: 30 15:20:31 -577.690216 0.164543 BFGS: 31 15:20:33 -577.708028 0.158872 BFGS: 32 15:20:34 -577.725873 0.153230 BFGS: 33 15:20:35 -577.743704 0.147633 BFGS: 34 15:20:36 -577.761472 0.142100 BFGS: 35 15:20:38 -577.779128 0.136645 BFGS: 36 15:20:39 -577.796622 0.131283 BFGS: 37 15:20:40 -577.813909 0.126028 BFGS: 38 15:20:41 -577.830942 0.120892 BFGS: 39 15:20:42 -577.847679 0.115888 BFGS: 40 15:20:44 -577.864081 0.111026 BFGS: 41 15:20:45 -577.880113 0.106318 BFGS: 42 15:20:46 -577.895743 0.101774 BFGS: 43 15:20:47 -577.910946 0.097402 BFGS: 44 15:20:47 -577.925702 0.093212 BFGS: 45 15:20:48 -577.939996 0.089211 BFGS: 46 15:20:50 -577.953817 0.085406 BFGS: 47 15:20:52 -577.967163 0.081804 BFGS: 48 15:20:55 -577.980033 0.078410 BFGS: 49 15:20:57 -577.992436 0.075229 BFGS: 50 15:20:59 -578.004383 0.072264 BFGS: 51 15:21:01 -578.015891 0.069520 BFGS: 52 15:21:02 -578.026980 0.066999 BFGS: 53 15:21:04 -578.037676 0.064702 BFGS: 54 15:21:06 -578.048006 0.062629 BFGS: 55 15:21:08 -578.058002 0.060782 BFGS: 56 15:21:11 -578.067697 0.059158 BFGS: 57 15:21:13 -578.077128 0.057758 BFGS: 58 15:21:15 -578.086331 0.056578 BFGS: 59 15:21:17 -578.095345 0.055615 BFGS: 60 15:21:19 -578.104210 0.054866 BFGS: 61 15:21:20 -578.112966 0.054323 BFGS: 62 15:21:23 -578.121662 0.053970 BFGS: 63 15:21:25 -578.130351 0.053820 BFGS: 64 15:21:26 -578.139107 0.053876 BFGS: 65 15:21:28 -578.147996 0.054140 BFGS: 66 15:21:30 -578.157080 0.054612 BFGS: 67 15:21:31 -578.166419 0.055299 BFGS: 68 15:21:33 -578.176068 0.056205 BFGS: 69 15:21:35 -578.186083 0.057337 BFGS: 70 15:21:36 -578.196516 0.058705 BFGS: 71 15:21:38 -578.207419 0.060316 BFGS: 72 15:21:39 -578.218845 0.062181 BFGS: 73 15:21:41 -578.230845 0.064310 BFGS: 74 15:21:43 -578.243472 0.066714 BFGS: 75 15:21:45 -578.256778 0.069402 BFGS: 76 15:21:47 -578.270819 0.072386 BFGS: 77 15:21:49 -578.285652 0.075677 BFGS: 78 15:21:50 -578.301335 0.079284 BFGS: 79 15:21:51 -578.317927 0.083218 BFGS: 80 15:21:53 -578.335492 0.087488 BFGS: 81 15:21:55 -578.354094 0.092104 BFGS: 82 15:21:56 -578.373800 0.097072 BFGS: 83 15:21:58 -578.394679 0.102402 BFGS: 84 15:22:00 -578.416802 0.108099 BFGS: 85 15:22:01 -578.440241 0.114169 BFGS: 86 15:22:02 -578.465070 0.120617 BFGS: 87 15:22:03 -578.491362 0.127445 BFGS: 88 15:22:05 -578.519192 0.134654 BFGS: 89 15:22:06 -578.548634 0.142244 BFGS: 90 15:22:07 -578.579760 0.150212 BFGS: 91 15:22:08 -578.612642 0.158554 BFGS: 92 15:22:09 -578.647346 0.167263 BFGS: 93 15:22:11 -578.683934 0.176330 BFGS: 94 15:22:13 -578.722466 0.185742 BFGS: 95 15:22:15 -578.762993 0.195484 BFGS: 96 15:22:18 -578.805558 0.205540 BFGS: 97 15:22:21 -578.850197 0.215888 BFGS: 98 15:22:22 -578.896936 0.226506 BFGS: 99 15:22:23 -578.945789 0.237367 BFGS: 100 15:22:26 -578.996760 0.248442 BFGS: 101 15:22:30 -579.049842 0.259701 BFGS: 102 15:22:33 -579.105014 0.271109 BFGS: 103 15:22:35 -579.162244 0.282632 BFGS: 104 15:22:38 -579.221489 0.294232 BFGS: 105 15:22:39 -579.282692 0.305872 BFGS: 106 15:22:42 -579.345791 0.317512 BFGS: 107 15:22:44 -579.410709 0.329116 BFGS: 108 15:22:47 -579.477366 0.340643 BFGS: 109 15:22:51 -579.545673 0.352057 BFGS: 110 15:22:54 -579.615538 0.363321 BFGS: 111 15:22:56 -579.686867 0.374402 BFGS: 112 15:22:57 -579.759563 0.385266 BFGS: 113 15:23:01 -579.833531 0.395884 BFGS: 114 15:23:03 -579.908676 0.406229 BFGS: 115 15:23:05 -579.984910 0.416275 BFGS: 116 15:23:06 -580.062145 0.426003 BFGS: 117 15:23:08 -580.140300 0.435394 BFGS: 118 15:23:09 -580.219300 0.444433 BFGS: 119 15:23:10 -580.299075 0.453108 BFGS: 120 15:23:13 -580.379561 0.461410 BFGS: 121 15:23:14 -580.460701 0.469334 BFGS: 122 15:23:15 -580.542442 0.476877 BFGS: 123 15:23:18 -580.624738 0.484039 BFGS: 124 15:23:19 -580.707548 0.490821 BFGS: 125 15:23:22 -580.790834 0.497230 BFGS: 126 15:23:23 -580.874564 0.503271 BFGS: 127 15:23:25 -580.958707 0.508954 BFGS: 128 15:23:27 -581.043238 0.514288 BFGS: 129 15:23:30 -581.128131 0.519286 BFGS: 130 15:23:32 -581.213365 0.523960 BFGS: 131 15:23:34 -581.298906 0.528736 BFGS: 132 15:23:35 -581.384582 0.533339 BFGS: 133 15:23:35 -581.470391 0.537425 BFGS: 134 15:23:37 -581.556363 0.541066 BFGS: 135 15:23:38 -581.642514 0.544324 BFGS: 136 15:23:40 -581.728855 0.547253 BFGS: 137 15:23:41 -581.815387 0.549898 BFGS: 138 15:23:44 -581.902107 0.552295 BFGS: 139 15:23:45 -581.989010 0.554472 BFGS: 140 15:23:45 -582.076087 0.556454 BFGS: 141 15:23:47 -582.163327 0.558261 BFGS: 142 15:23:49 -582.250718 0.559907 BFGS: 143 15:23:50 -582.338249 0.561406 BFGS: 144 15:23:52 -582.425905 0.562767 BFGS: 145 15:23:54 -582.513676 0.564001 BFGS: 146 15:23:56 -582.601547 0.565115 BFGS: 147 15:23:58 -582.689506 0.566115 BFGS: 148 15:24:00 -582.777540 0.567007 BFGS: 149 15:24:02 -582.865638 0.567797 BFGS: 150 15:24:03 -582.953787 0.568488 BFGS: 151 15:24:05 -583.041975 0.569085 BFGS: 152 15:24:07 -583.130192 0.569592 BFGS: 153 15:24:09 -583.218426 0.570012 BFGS: 154 15:24:10 -583.306667 0.570348 BFGS: 155 15:24:13 -583.394904 0.570604 BFGS: 156 15:24:16 -583.483128 0.570781 BFGS: 157 15:24:17 -583.571321 0.570855 BFGS: 158 15:24:18 -583.659478 0.570846 BFGS: 159 15:24:21 -583.747595 0.570766 BFGS: 160 15:24:24 -583.835663 0.570620 BFGS: 161 15:24:26 -583.923674 0.570412 BFGS: 162 15:24:27 -584.011621 0.570144 BFGS: 163 15:24:28 -584.099495 0.569820 BFGS: 164 15:24:33 -584.187290 0.569441 BFGS: 165 15:24:34 -584.274998 0.569009 BFGS: 166 15:24:36 -584.362613 0.568526 BFGS: 167 15:24:38 -584.450126 0.567994 BFGS: 168 15:24:40 -584.537533 0.567414 BFGS: 169 15:24:42 -584.624826 0.566788 BFGS: 170 15:24:45 -584.711999 0.566117 BFGS: 171 15:24:48 -584.799046 0.565404 BFGS: 172 15:24:49 -584.885963 0.564649 BFGS: 173 15:24:51 -584.972742 0.563853 BFGS: 174 15:24:54 -585.059379 0.563019 BFGS: 175 15:24:56 -585.145869 0.562147 BFGS: 176 15:24:57 -585.232206 0.561238 BFGS: 177 15:24:59 -585.318386 0.560295 BFGS: 178 15:25:00 -585.404404 0.559317 BFGS: 179 15:25:01 -585.490256 0.558307 BFGS: 180 15:25:03 -585.575937 0.557265 BFGS: 181 15:25:04 -585.661443 0.556191 BFGS: 182 15:25:05 -585.746770 0.555088 BFGS: 183 15:25:07 -585.831913 0.553957 BFGS: 184 15:25:08 -585.916870 0.552797 BFGS: 185 15:25:09 -586.001637 0.551610 BFGS: 186 15:25:10 -586.086209 0.550398 BFGS: 187 15:25:11 -586.170584 0.549160 BFGS: 188 15:25:12 -586.254757 0.547897 BFGS: 189 15:25:13 -586.338727 0.546611 BFGS: 190 15:25:14 -586.422489 0.545302 BFGS: 191 15:25:16 -586.506041 0.543971 BFGS: 192 15:25:17 -586.589380 0.542619 BFGS: 193 15:25:19 -586.672503 0.541246 BFGS: 194 15:25:22 -586.755407 0.539853 BFGS: 195 15:25:24 -586.838089 0.538441 BFGS: 196 15:25:26 -586.920548 0.537010 BFGS: 197 15:25:27 -587.002780 0.535561 BFGS: 198 15:25:27 -587.084784 0.534094 BFGS: 199 15:25:31 -587.166557 0.532611 BFGS: 200 15:25:32 -587.248096 0.531111 BFGS: 201 15:25:33 -587.329400 0.529596 BFGS: 202 15:25:35 -587.410467 0.528066 BFGS: 203 15:25:37 -587.491294 0.526521 BFGS: 204 15:25:39 -587.571881 0.524962 BFGS: 205 15:25:41 -587.652224 0.523389 BFGS: 206 15:25:43 -587.732322 0.521804 BFGS: 207 15:25:45 -587.812174 0.520205 BFGS: 208 15:25:46 -587.891777 0.518595 BFGS: 209 15:25:48 -587.971131 0.516973 BFGS: 210 15:25:49 -588.050234 0.515340 BFGS: 211 15:25:50 -588.129084 0.513696 BFGS: 212 15:25:52 -588.207681 0.512042 BFGS: 213 15:25:55 -588.286021 0.510378 BFGS: 214 15:25:55 -588.364106 0.508705 BFGS: 215 15:25:56 -588.441933 0.507022 BFGS: 216 15:25:58 -588.519500 0.505331 BFGS: 217 15:25:59 -588.596808 0.503632 BFGS: 218 15:26:00 -588.673856 0.501925 BFGS: 219 15:26:02 -588.750641 0.500211 BFGS: 220 15:26:06 -588.827163 0.498489 BFGS: 221 15:26:10 -588.903422 0.496761 BFGS: 222 15:26:11 -588.979416 0.495026 BFGS: 223 15:26:12 -589.055145 0.493286 BFGS: 224 15:26:14 -589.130608 0.491540 BFGS: 225 15:26:17 -589.205805 0.489789 BFGS: 226 15:26:21 -589.280734 0.488033 BFGS: 227 15:26:23 -589.355396 0.486272 BFGS: 228 15:26:27 -589.429789 0.484507 BFGS: 229 15:26:28 -589.503914 0.482739 BFGS: 230 15:26:30 -589.577769 0.480967 BFGS: 231 15:26:31 -589.651355 0.479191 BFGS: 232 15:26:34 -589.724672 0.477413 BFGS: 233 15:26:36 -589.797718 0.475632 BFGS: 234 15:26:38 -589.870494 0.473849 BFGS: 235 15:26:40 -589.942999 0.472064 BFGS: 236 15:26:41 -590.015234 0.470278 BFGS: 237 15:26:43 -590.087198 0.468490 BFGS: 238 15:26:46 -590.158892 0.466701 BFGS: 239 15:26:48 -590.230314 0.464911 BFGS: 240 15:26:52 -590.301466 0.463121 BFGS: 241 15:26:54 -590.372347 0.461331 BFGS: 242 15:26:56 -590.442958 0.459541 BFGS: 243 15:26:57 -590.513298 0.457752 BFGS: 244 15:26:59 -590.583368 0.455963 BFGS: 245 15:27:04 -590.653168 0.454175 BFGS: 246 15:27:06 -590.722699 0.452389 BFGS: 247 15:27:08 -590.791960 0.450604 BFGS: 248 15:27:11 -590.860952 0.448821 BFGS: 249 15:27:14 -590.929675 0.447040 BFGS: 250 15:27:17 -590.998130 0.445262 BFGS: 251 15:27:19 -591.066317 0.443486 BFGS: 252 15:27:21 -591.134237 0.441713 BFGS: 253 15:27:24 -591.201890 0.439943 BFGS: 254 15:27:27 -591.269277 0.438176 BFGS: 255 15:27:29 -591.336398 0.436413 BFGS: 256 15:27:31 -591.403255 0.434654 BFGS: 257 15:27:33 -591.469847 0.432898 BFGS: 258 15:27:34 -591.536175 0.431148 BFGS: 259 15:27:37 -591.602241 0.429401 BFGS: 260 15:27:40 -591.668044 0.427659 BFGS: 261 15:27:42 -591.733586 0.425923 BFGS: 262 15:27:43 -591.798867 0.424191 BFGS: 263 15:27:45 -591.863889 0.422465 BFGS: 264 15:27:46 -591.928652 0.420744 BFGS: 265 15:27:49 -591.993156 0.419028 BFGS: 266 15:27:51 -592.057404 0.417319 BFGS: 267 15:27:51 -592.121396 0.415615 BFGS: 268 15:27:51 -592.185132 0.413918 BFGS: 269 15:27:52 -592.248614 0.412227 BFGS: 270 15:27:54 -592.311843 0.410543 BFGS: 271 15:27:57 -592.374819 0.408865 BFGS: 272 15:28:00 -592.437544 0.407194 BFGS: 273 15:28:05 -592.500019 0.405529 BFGS: 274 15:28:07 -592.562245 0.403872 BFGS: 275 15:28:09 -592.624223 0.402221 BFGS: 276 15:28:13 -592.685954 0.400578 BFGS: 277 15:28:18 -592.747439 0.398942 BFGS: 278 15:28:19 -592.808678 0.397313 BFGS: 279 15:28:23 -592.869674 0.395692 BFGS: 280 15:28:24 -592.930428 0.394077 BFGS: 281 15:28:26 -592.990939 0.392471 BFGS: 282 15:28:28 -593.051211 0.390871 BFGS: 283 15:28:29 -593.111242 0.389279 BFGS: 284 15:28:29 -593.171036 0.387695 BFGS: 285 15:28:30 -593.230592 0.386117 BFGS: 286 15:28:31 -593.289911 0.384548 BFGS: 287 15:28:33 -593.348996 0.382985 BFGS: 288 15:28:34 -593.407847 0.381430 BFGS: 289 15:28:39 -593.466464 0.379882 BFGS: 290 15:28:41 -593.524850 0.378341 BFGS: 291 15:28:43 -593.583004 0.376807 BFGS: 292 15:28:46 -593.640928 0.375280 BFGS: 293 15:28:48 -593.698623 0.373760 BFGS: 294 15:28:51 -593.756090 0.372247 BFGS: 295 15:28:53 -593.813330 0.370739 BFGS: 296 15:28:56 -593.870343 0.369239 BFGS: 297 15:29:02 -593.927130 0.367744 BFGS: 298 15:29:06 -593.983693 0.366255 BFGS: 299 15:29:09 -594.040031 0.364772 BFGS: 300 15:29:13 -594.096146 0.363295 BFGS: 301 15:29:15 -594.152039 0.361822 BFGS: 302 15:29:18 -594.207709 0.360355 BFGS: 303 15:29:24 -594.263158 0.358892 BFGS: 304 15:29:29 -594.318386 0.357434 BFGS: 305 15:29:32 -594.373394 0.355979 BFGS: 306 15:29:34 -594.428182 0.354529 BFGS: 307 15:29:36 -594.482750 0.353082 BFGS: 308 15:29:38 -594.537099 0.351637 BFGS: 309 15:29:41 -594.591229 0.350196 BFGS: 310 15:29:42 -594.645140 0.348756 BFGS: 311 15:29:48 -594.698832 0.347319 BFGS: 312 15:29:49 -594.752305 0.345883 BFGS: 313 15:29:51 -594.805560 0.344447 BFGS: 314 15:29:53 -594.858595 0.343104 BFGS: 315 15:29:55 -594.911392 0.341831 BFGS: 316 15:29:58 -594.963937 0.340445 BFGS: 317 15:29:59 -595.016237 0.339009 BFGS: 318 15:30:02 -595.068301 0.337543 BFGS: 319 15:30:04 -595.120128 0.336059 BFGS: 320 15:30:08 -595.171721 0.334561 BFGS: 321 15:30:13 -595.223079 0.333055 BFGS: 322 15:30:15 -595.274203 0.331539 BFGS: 323 15:30:16 -595.325091 0.330016 BFGS: 324 15:30:17 -595.375744 0.328486 BFGS: 325 15:30:20 -595.426160 0.326949 BFGS: 326 15:30:23 -595.476338 0.325405 BFGS: 327 15:30:25 -595.526278 0.323853 BFGS: 328 15:30:26 -595.575978 0.322294 BFGS: 329 15:30:27 -595.625436 0.320726 BFGS: 330 15:30:28 -595.674651 0.319149 BFGS: 331 15:30:29 -595.723622 0.317563 BFGS: 332 15:30:30 -595.772347 0.315967 BFGS: 333 15:30:32 -595.820824 0.314361 BFGS: 334 15:30:34 -595.869052 0.312743 BFGS: 335 15:30:36 -595.917029 0.311114 BFGS: 336 15:30:37 -595.964752 0.309472 BFGS: 337 15:30:39 -596.012219 0.307818 BFGS: 338 15:30:40 -596.059430 0.306150 BFGS: 339 15:30:42 -596.106380 0.304469 BFGS: 340 15:30:44 -596.153068 0.302773 BFGS: 341 15:30:45 -596.199492 0.301061 BFGS: 342 15:30:46 -596.245648 0.299334 BFGS: 343 15:30:47 -596.291535 0.297591 BFGS: 344 15:30:48 -596.337149 0.295830 BFGS: 345 15:30:48 -596.382489 0.294052 BFGS: 346 15:30:49 -596.427550 0.292256 BFGS: 347 15:30:50 -596.472331 0.290442 BFGS: 348 15:30:51 -596.516827 0.288608 BFGS: 349 15:30:53 -596.561037 0.286754 BFGS: 350 15:30:54 -596.604956 0.284880 BFGS: 351 15:30:56 -596.648582 0.282985 BFGS: 352 15:30:58 -596.691911 0.281069 BFGS: 353 15:31:01 -596.734940 0.279131 BFGS: 354 15:31:02 -596.777665 0.277170 BFGS: 355 15:31:03 -596.820083 0.275186 BFGS: 356 15:31:04 -596.862190 0.273178 BFGS: 357 15:31:07 -596.903982 0.271147 BFGS: 358 15:31:08 -596.945456 0.269091 BFGS: 359 15:31:10 -596.986607 0.267009 BFGS: 360 15:31:11 -597.027432 0.264903 BFGS: 361 15:31:14 -597.067927 0.262770 BFGS: 362 15:31:16 -597.108087 0.260611 BFGS: 363 15:31:17 -597.147909 0.258425 BFGS: 364 15:31:18 -597.187389 0.256212 BFGS: 365 15:31:20 -597.226521 0.253971 BFGS: 366 15:31:22 -597.265303 0.251702 BFGS: 367 15:31:24 -597.303729 0.249405 BFGS: 368 15:31:24 -597.341795 0.247079 BFGS: 369 15:31:26 -597.379497 0.244723 BFGS: 370 15:31:28 -597.416830 0.242338 BFGS: 371 15:31:29 -597.453790 0.239924 BFGS: 372 15:31:31 -597.490372 0.237479 BFGS: 373 15:31:33 -597.526571 0.235003 BFGS: 374 15:31:34 -597.562482 0.234315 BFGS: 375 15:31:35 -597.598611 0.235435 BFGS: 376 15:31:36 -597.635051 0.236966 BFGS: 377 15:31:37 -597.671776 0.238633 BFGS: 378 15:31:37 -597.708777 0.240339 BFGS: 379 15:31:39 -597.746041 0.242046 BFGS: 380 15:31:40 -597.783562 0.243737 BFGS: 381 15:31:42 -597.821332 0.245402 BFGS: 382 15:31:43 -597.859346 0.247037 BFGS: 383 15:31:44 -597.897596 0.248639 BFGS: 384 15:31:44 -597.936124 0.250945 BFGS: 385 15:31:45 -597.975016 0.253452 BFGS: 386 15:31:46 -598.014254 0.255932 BFGS: 387 15:31:46 -598.053842 0.258356 BFGS: 388 15:31:47 -598.093768 0.260719 BFGS: 389 15:31:48 -598.134035 0.263028 BFGS: 390 15:31:50 -598.174628 0.265283 BFGS: 391 15:31:51 -598.215550 0.267490 BFGS: 392 15:31:51 -598.256787 0.269648 BFGS: 393 15:31:52 -598.298340 0.271760 BFGS: 394 15:31:53 -598.340194 0.273825 BFGS: 395 15:31:54 -598.382350 0.275844 BFGS: 396 15:31:55 -598.424795 0.277816 BFGS: 397 15:31:56 -598.467527 0.279743 BFGS: 398 15:31:57 -598.510534 0.281623 BFGS: 399 15:31:58 -598.553815 0.283456 BFGS: 400 15:31:59 -598.597357 0.285242 BFGS: 401 15:32:01 -598.641157 0.286982 BFGS: 402 15:32:03 -598.685205 0.288673 BFGS: 403 15:32:04 -598.729496 0.290318 BFGS: 404 15:32:05 -598.774021 0.291915 BFGS: 405 15:32:08 -598.818776 0.293465 BFGS: 406 15:32:10 -598.863750 0.294966 BFGS: 407 15:32:11 -598.908938 0.296421 BFGS: 408 15:32:12 -598.954332 0.297827 BFGS: 409 15:32:13 -598.999925 0.299186 BFGS: 410 15:32:15 -599.045710 0.300496 BFGS: 411 15:32:16 -599.091680 0.301759 BFGS: 412 15:32:19 -599.137827 0.302974 BFGS: 413 15:32:21 -599.184145 0.304142 BFGS: 414 15:32:23 -599.230625 0.305261 BFGS: 415 15:32:24 -599.277262 0.306334 BFGS: 416 15:32:25 -599.324047 0.307359 BFGS: 417 15:32:26 -599.370975 0.308336 BFGS: 418 15:32:28 -599.418036 0.309266 BFGS: 419 15:32:29 -599.465226 0.310150 BFGS: 420 15:32:30 -599.512536 0.310986 BFGS: 421 15:32:33 -599.559960 0.311776 BFGS: 422 15:32:35 -599.607490 0.312518 BFGS: 423 15:32:38 -599.655120 0.313215 BFGS: 424 15:32:42 -599.702843 0.313866 BFGS: 425 15:32:43 -599.750651 0.314470 BFGS: 426 15:32:44 -599.798539 0.315029 BFGS: 427 15:32:46 -599.846499 0.315543 BFGS: 428 15:32:47 -599.894524 0.316011 BFGS: 429 15:32:49 -599.942609 0.316434 BFGS: 430 15:32:51 -599.990745 0.316812 BFGS: 431 15:32:52 -600.038927 0.317146 BFGS: 432 15:32:53 -600.087147 0.317436 BFGS: 433 15:32:54 -600.135400 0.317682 BFGS: 434 15:32:56 -600.183678 0.317884 BFGS: 435 15:32:57 -600.231977 0.318043 BFGS: 436 15:32:59 -600.280287 0.318159 BFGS: 437 15:33:00 -600.328605 0.318233 BFGS: 438 15:33:02 -600.376923 0.318263 BFGS: 439 15:33:05 -600.425234 0.318253 BFGS: 440 15:33:08 -600.473534 0.318201 BFGS: 441 15:33:11 -600.521815 0.318108 BFGS: 442 15:33:12 -600.570072 0.317974 BFGS: 443 15:33:13 -600.618299 0.317799 BFGS: 444 15:33:16 -600.666489 0.317584 BFGS: 445 15:33:16 -600.714636 0.317329 BFGS: 446 15:33:18 -600.762735 0.317034 BFGS: 447 15:33:20 -600.810780 0.316700 BFGS: 448 15:33:21 -600.858765 0.316327 BFGS: 449 15:33:21 -600.906684 0.315915 BFGS: 450 15:33:23 -600.954531 0.315465 BFGS: 451 15:33:24 -601.002302 0.314977 BFGS: 452 15:33:26 -601.049990 0.314451 BFGS: 453 15:33:28 -601.097590 0.313889 BFGS: 454 15:33:29 -601.145096 0.313289 BFGS: 455 15:33:31 -601.192503 0.312654 BFGS: 456 15:33:32 -601.239811 0.312353 BFGS: 457 15:33:34 -601.287012 0.312102 BFGS: 458 15:33:37 -601.334120 0.311710 BFGS: 459 15:33:38 -601.381131 0.311254 BFGS: 460 15:33:39 -601.428049 0.310732 BFGS: 461 15:33:40 -601.474868 0.310171 BFGS: 462 15:33:42 -601.521587 0.309568 BFGS: 463 15:33:43 -601.568202 0.308935 BFGS: 464 15:33:44 -601.614712 0.308269 BFGS: 465 15:33:45 -601.661111 0.307576 BFGS: 466 15:33:47 -601.707397 0.306857 BFGS: 467 15:33:50 -601.753566 0.306112 BFGS: 468 15:33:52 -601.799616 0.305343 BFGS: 469 15:33:54 -601.845543 0.304550 BFGS: 470 15:33:55 -601.891343 0.303735 BFGS: 471 15:33:55 -601.937014 0.302897 BFGS: 472 15:33:58 -601.982552 0.302036 BFGS: 473 15:33:59 -602.027954 0.301155 BFGS: 474 15:34:00 -602.073218 0.300252 BFGS: 475 15:34:01 -602.118339 0.299328 BFGS: 476 15:34:03 -602.163316 0.298384 BFGS: 477 15:34:04 -602.208145 0.297419 BFGS: 478 15:34:05 -602.252824 0.296435 BFGS: 479 15:34:08 -602.297349 0.295432 BFGS: 480 15:34:10 -602.341718 0.294410 BFGS: 481 15:34:12 -602.385928 0.293368 BFGS: 482 15:34:15 -602.429977 0.292309 BFGS: 483 15:34:18 -602.473861 0.291231 BFGS: 484 15:34:19 -602.517579 0.290136 BFGS: 485 15:34:20 -602.561127 0.289023 BFGS: 486 15:34:21 -602.604504 0.287893 BFGS: 487 15:34:22 -602.647706 0.286746 BFGS: 488 15:34:24 -602.690732 0.285583 BFGS: 489 15:34:26 -602.733579 0.284404 BFGS: 490 15:34:30 -602.776245 0.283208 BFGS: 491 15:34:31 -602.818727 0.281997 BFGS: 492 15:34:33 -602.861023 0.280771 BFGS: 493 15:34:38 -602.903132 0.279529 BFGS: 494 15:34:39 -602.945050 0.278273 BFGS: 495 15:34:40 -602.986776 0.277002 BFGS: 496 15:34:40 -603.028308 0.275716 BFGS: 497 15:34:41 -603.069644 0.274417 BFGS: 498 15:34:42 -603.110781 0.273104 BFGS: 499 15:34:45 -603.151718 0.271778 BFGS: 500 15:34:46 -603.192453 0.270438 BFGS: 501 15:34:48 -603.232984 0.269085 BFGS: 502 15:34:50 -603.273308 0.267720 BFGS: 503 15:34:52 -603.313425 0.266341 BFGS: 504 15:34:54 -603.353333 0.264951 BFGS: 505 15:34:55 -603.393029 0.263549 BFGS: 506 15:34:56 -603.432512 0.262134 BFGS: 507 15:34:58 -603.471781 0.260708 BFGS: 508 15:35:00 -603.510833 0.259271 BFGS: 509 15:35:01 -603.549667 0.257822 BFGS: 510 15:35:02 -603.588281 0.256362 BFGS: 511 15:35:04 -603.626675 0.254892 BFGS: 512 15:35:05 -603.664845 0.253411 BFGS: 513 15:35:07 -603.702791 0.251919 BFGS: 514 15:35:08 -603.740512 0.250418 BFGS: 515 15:35:09 -603.778005 0.248906 BFGS: 516 15:35:10 -603.815270 0.247384 BFGS: 517 15:35:11 -603.852305 0.245853 BFGS: 518 15:35:13 -603.889108 0.244312 BFGS: 519 15:35:14 -603.925679 0.242761 BFGS: 520 15:35:15 -603.962016 0.241202 BFGS: 521 15:35:16 -603.998117 0.239633 BFGS: 522 15:35:17 -604.033981 0.238056 BFGS: 523 15:35:18 -604.069607 0.236470 BFGS: 524 15:35:19 -604.104994 0.234875 BFGS: 525 15:35:20 -604.140141 0.233272 BFGS: 526 15:35:21 -604.175046 0.231660 BFGS: 527 15:35:22 -604.209708 0.230041 BFGS: 528 15:35:23 -604.244126 0.228413 BFGS: 529 15:35:23 -604.278299 0.226777 BFGS: 530 15:35:24 -604.312225 0.225134 BFGS: 531 15:35:24 -604.345904 0.223482 BFGS: 532 15:35:26 -604.379334 0.221824 BFGS: 533 15:35:26 -604.412515 0.220157 BFGS: 534 15:35:27 -604.445445 0.218484 BFGS: 535 15:35:27 -604.478123 0.216803 BFGS: 536 15:35:28 -604.510548 0.215115 BFGS: 537 15:35:29 -604.542719 0.213419 BFGS: 538 15:35:31 -604.574636 0.211717 BFGS: 539 15:35:33 -604.606296 0.210008 BFGS: 540 15:35:34 -604.637699 0.208292 BFGS: 541 15:35:35 -604.668845 0.206570 BFGS: 542 15:35:36 -604.699731 0.204840 BFGS: 543 15:35:38 -604.730358 0.203104 BFGS: 544 15:35:38 -604.760723 0.201362 BFGS: 545 15:35:40 -604.790827 0.199613 BFGS: 546 15:35:41 -604.820668 0.197857 BFGS: 547 15:35:42 -604.850246 0.196095 BFGS: 548 15:35:43 -604.879559 0.194327 BFGS: 549 15:35:44 -604.908606 0.192553 BFGS: 550 15:35:45 -604.937386 0.190772 BFGS: 551 15:35:48 -604.965900 0.188985 BFGS: 552 15:35:50 -604.994145 0.187192 BFGS: 553 15:35:51 -605.022120 0.185393 BFGS: 554 15:35:52 -605.049826 0.183588 BFGS: 555 15:35:55 -605.077260 0.181776 BFGS: 556 15:35:57 -605.104423 0.179959 BFGS: 557 15:35:57 -605.131313 0.178135 BFGS: 558 15:35:58 -605.157928 0.176306 BFGS: 559 15:36:00 -605.184270 0.174470 BFGS: 560 15:36:01 -605.210336 0.172629 BFGS: 561 15:36:02 -605.236125 0.170781 BFGS: 562 15:36:04 -605.261637 0.168928 BFGS: 563 15:36:06 -605.286871 0.167068 BFGS: 564 15:36:07 -605.311826 0.165203 BFGS: 565 15:36:08 -605.336501 0.163331 BFGS: 566 15:36:09 -605.360895 0.161454 BFGS: 567 15:36:10 -605.385007 0.159570 BFGS: 568 15:36:11 -605.408836 0.157680 BFGS: 569 15:36:12 -605.432382 0.155785 BFGS: 570 15:36:13 -605.455643 0.153883 BFGS: 571 15:36:14 -605.478619 0.151975 BFGS: 572 15:36:15 -605.501308 0.150061 BFGS: 573 15:36:16 -605.523710 0.148140 BFGS: 574 15:36:18 -605.545824 0.146214 BFGS: 575 15:36:18 -605.567649 0.144281 BFGS: 576 15:36:19 -605.589184 0.142342 BFGS: 577 15:36:22 -605.610428 0.140397 BFGS: 578 15:36:23 -605.631379 0.138445 BFGS: 579 15:36:25 -605.652038 0.136487 BFGS: 580 15:36:26 -605.672403 0.134523 BFGS: 581 15:36:27 -605.692472 0.132552 BFGS: 582 15:36:28 -605.712246 0.130575 BFGS: 583 15:36:30 -605.731723 0.128591 BFGS: 584 15:36:31 -605.750903 0.126600 BFGS: 585 15:36:32 -605.769783 0.124603 BFGS: 586 15:36:33 -605.788363 0.122599 BFGS: 587 15:36:35 -605.806643 0.120588 BFGS: 588 15:36:36 -605.824620 0.118570 BFGS: 589 15:36:37 -605.842295 0.116546 BFGS: 590 15:36:38 -605.859666 0.114514 BFGS: 591 15:36:38 -605.876731 0.112476 BFGS: 592 15:36:39 -605.893490 0.110430 BFGS: 593 15:36:40 -605.909942 0.108378 BFGS: 594 15:36:41 -605.926086 0.106318 BFGS: 595 15:36:42 -605.941920 0.104251 BFGS: 596 15:36:44 -605.957444 0.102176 BFGS: 597 15:36:45 -605.972655 0.100094 BFGS: 598 15:36:49 -605.987555 0.098005 BFGS: 599 15:36:51 -606.002140 0.095908 BFGS: 600 15:36:53 -606.016410 0.093803 BFGS: 601 15:36:54 -606.030364 0.091691 BFGS: 602 15:36:55 -606.044000 0.089572 BFGS: 603 15:36:56 -606.057318 0.087444 BFGS: 604 15:36:57 -606.070316 0.085308 BFGS: 605 15:36:59 -606.082993 0.083165 BFGS: 606 15:37:00 -606.095348 0.081014 BFGS: 607 15:37:00 -606.107379 0.078855 BFGS: 608 15:37:01 -606.119086 0.076687 BFGS: 609 15:37:02 -606.130467 0.074512 BFGS: 610 15:37:03 -606.141520 0.072328 BFGS: 611 15:37:05 -606.152246 0.070136 BFGS: 612 15:37:05 -606.162641 0.067935 BFGS: 613 15:37:07 -606.172706 0.065727 BFGS: 614 15:37:07 -606.182438 0.063510 BFGS: 615 15:37:08 -606.191837 0.061284 BFGS: 616 15:37:10 -606.200901 0.059050 BFGS: 617 15:37:11 -606.209629 0.056807 BFGS: 618 15:37:13 -606.218020 0.054556 BFGS: 619 15:37:14 -606.226071 0.052296 BFGS: 620 15:37:14 -606.233783 0.050027 BFGS: 621 15:37:15 -606.241153 0.047750 BFGS: 622 15:37:16 -606.248180 0.045464 BFGS: 623 15:37:18 -606.254863 0.043169 BFGS: 624 15:37:19 -606.261201 0.040865 BFGS: 625 15:37:19 -606.267191 0.038552 BFGS: 626 15:37:21 -606.272834 0.036231 BFGS: 627 15:37:22 -606.278126 0.033901 BFGS: 628 15:37:24 -606.283068 0.031562 BFGS: 629 15:37:26 -606.287657 0.029214 BFGS: 630 15:37:27 -606.291892 0.026857 BFGS: 631 15:37:28 -606.295772 0.024492 BFGS: 632 15:37:29 -606.299296 0.022117 BFGS: 633 15:37:30 -606.302461 0.019735 BFGS: 634 15:37:33 -606.305267 0.017343 BFGS: 635 15:37:34 -606.307712 0.014943 BFGS: 636 15:37:36 -606.309794 0.012535 BFGS: 637 15:37:38 -606.311513 0.010119 BFGS: 638 15:37:41 -606.312867 0.007695 BFGS: 639 15:37:43 -606.313855 0.005324 BFGS: 640 15:37:44 -606.314480 0.003010 BFGS: 641 15:37:46 -606.314742 0.000633 BFGS: 642 15:37:47 -606.314751 0.000298 BFGS: 643 15:37:48 -606.314751 0.000233 BFGS: 644 15:37:50 -606.314752 0.000036 BFGS: 645 15:37:52 -606.314752 0.000015 BFGS: 646 15:37:53 -606.314752 0.000000 BFGS: 647 15:37:54 -606.314752 0.000000 BFGS: 648 15:37:55 -606.314752 0.000000 Minimization converged after 648 steps. Maximum force component: 7.39101776517265e-10 eV/Angstrom Maximum stress component: 4.314037271293542e-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 = [[0.00000000e+00 1.84331765e-32 0.00000000e+00] [2.42058687e-33 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, -9.388865234448981e-33, 9.486033086659722e-33], [-2.8936942974260494e-32, 19.266229609771994, -1.1341942210873474e-17], [-9.789826958751498e-33, -1.1341942210873418e-17, 19.266229609771994]]) forces = [[ 4.74949229e-31 1.89979692e-30 -1.11840185e-48] [-7.12423844e-31 -8.31161151e-31 -7.12423844e-31] [ 9.49898458e-31 -1.54358499e-30 -4.74949229e-31] [-4.74949229e-31 -4.74949229e-31 -3.95791024e-31] [ 1.74148051e-30 2.29558794e-30 2.37474615e-31] [-1.49411112e-30 -1.10821487e-30 -2.37474615e-31] [ 5.64002210e-31 -2.12737676e-30 1.33084732e-30] [-6.33265639e-31 2.73095807e-30 1.58316410e-31] [ 3.95994946e-10 3.95994946e-10 3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 3.95994946e-10] [-3.95994946e-10 3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 3.95994946e-10 -3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 3.95994946e-10] [-3.95994946e-10 3.95994946e-10 3.95994946e-10] [ 3.95994946e-10 3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 3.95994946e-10] [-3.95994946e-10 3.95994946e-10 3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 3.95994946e-10] [-3.95994946e-10 3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 3.95994946e-10 3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 3.95994946e-10] [-3.95994946e-10 3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 3.95994946e-10 -3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 3.95994946e-10] [ 3.95994946e-10 3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 3.95994946e-10] [-3.95994946e-10 3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 3.95994946e-10 3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [-3.95994946e-10 3.95994946e-10 3.95994946e-10] [-3.95994946e-10 3.95994946e-10 3.95994946e-10] [ 3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [ 3.95994946e-10 3.95994946e-10 3.95994946e-10] [-3.95994946e-10 -3.95994946e-10 -3.95994946e-10] [-1.59844598e-10 -1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [-1.59844598e-10 1.59844598e-10 -7.39101777e-10] [ 7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 1.59844598e-10] [-7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 -1.59844598e-10 1.59844598e-10] [-1.59844598e-10 7.39101777e-10 -1.59844598e-10] [ 1.59844598e-10 7.39101777e-10 1.59844598e-10] [-1.59844598e-10 -7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [-1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [ 1.59844598e-10 1.59844598e-10 -7.39101777e-10] [-1.59844598e-10 1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 -1.59844598e-10 7.39101777e-10] [-1.59844598e-10 7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 7.39101777e-10 -1.59844598e-10] [ 1.59844598e-10 -7.39101777e-10 1.59844598e-10] [-1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [ 7.39101777e-10 -1.59844598e-10 1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 1.59844598e-10 1.59844598e-10] [-1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [-1.59844598e-10 1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 -1.59844598e-10 7.39101777e-10] [-7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [ 7.39101777e-10 -1.59844598e-10 1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [ 1.59844598e-10 7.39101777e-10 -1.59844598e-10] [-1.59844598e-10 7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [-1.59844598e-10 1.59844598e-10 -7.39101777e-10] [ 1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [-1.59844598e-10 -7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 7.39101777e-10 1.59844598e-10] [-7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 -1.59844598e-10 1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 1.59844598e-10] [-1.59844598e-10 -1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [ 7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 -1.59844598e-10 1.59844598e-10] [-1.59844598e-10 7.39101777e-10 -1.59844598e-10] [ 1.59844598e-10 7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [-1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [ 1.59844598e-10 1.59844598e-10 -7.39101777e-10] [-1.59844598e-10 1.59844598e-10 7.39101777e-10] [-1.59844598e-10 7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 -7.39101777e-10 1.59844598e-10] [-1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [ 7.39101777e-10 -1.59844598e-10 1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 1.59844598e-10 1.59844598e-10] [-1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [-1.59844598e-10 1.59844598e-10 7.39101777e-10] [ 7.39101777e-10 -1.59844598e-10 1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [-1.59844598e-10 7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 -1.59844598e-10 -7.39101777e-10] [ 1.59844598e-10 -7.39101777e-10 -1.59844598e-10] [ 1.59844598e-10 7.39101777e-10 1.59844598e-10] [-7.39101777e-10 1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 -1.59844598e-10 1.59844598e-10] [-1.59844598e-10 -1.59844598e-10 7.39101777e-10] [-1.59844598e-10 1.59844598e-10 -7.39101777e-10] [ 7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 1.59844598e-10] [-1.59844598e-10 7.39101777e-10 -1.59844598e-10] [-1.59844598e-10 -7.39101777e-10 1.59844598e-10] [ 1.59844598e-10 1.59844598e-10 -7.39101777e-10] [ 1.59844598e-10 -1.59844598e-10 7.39101777e-10] [ 1.59844598e-10 7.39101777e-10 -1.59844598e-10] [ 1.59844598e-10 -7.39101777e-10 1.59844598e-10] [-7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [-7.39101777e-10 1.59844598e-10 1.59844598e-10] [ 1.59844598e-10 -1.59844598e-10 7.39101777e-10] [-7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [ 1.59844598e-10 7.39101777e-10 -1.59844598e-10] [-1.59844598e-10 1.59844598e-10 -7.39101777e-10] [-1.59844598e-10 -7.39101777e-10 1.59844598e-10] [ 7.39101777e-10 1.59844598e-10 1.59844598e-10] [-1.59844598e-10 -1.59844598e-10 7.39101777e-10] [ 7.39101777e-10 -1.59844598e-10 -1.59844598e-10] [-1.59844598e-10 7.39101777e-10 -1.59844598e-10] [ 1.59844598e-10 1.59844598e-10 -7.39101777e-10] [ 1.59844598e-10 -7.39101777e-10 1.59844598e-10] [-7.39101777e-10 1.59844598e-10 1.59844598e-10]] stress = [-4.31403727e-12 -4.31403727e-12 -4.31403727e-12 1.75628022e-29 4.13601696e-61 -2.80865204e-61] energy per atom = 0.44738532187865004 =============================================== ==== 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 15:42:21 -612.964550 0.278364 BFGS: 1 15:42:22 -613.047278 0.273184 BFGS: 2 15:42:23 -613.172590 0.252759 BFGS: 3 15:42:25 -613.182087 0.251257 BFGS: 4 15:42:26 -613.219901 0.243886 BFGS: 5 15:42:28 -613.224523 0.243617 BFGS: 6 15:42:29 -613.250820 0.241298 BFGS: 7 15:42:31 -613.275098 0.238160 BFGS: 8 15:42:32 -613.300279 0.234595 BFGS: 9 15:42:33 -613.326556 0.230810 BFGS: 10 15:42:35 -613.353718 0.226905 BFGS: 11 15:42:37 -613.381544 0.222931 BFGS: 12 15:42:38 -613.409862 0.228973 BFGS: 13 15:42:40 -613.438534 0.238415 BFGS: 14 15:42:42 -613.467451 0.245702 BFGS: 15 15:42:45 -613.496521 0.251193 BFGS: 16 15:42:46 -613.525663 0.255159 BFGS: 17 15:42:48 -613.554804 0.257813 BFGS: 18 15:42:48 -613.583876 0.259331 BFGS: 19 15:42:50 -613.612818 0.259854 BFGS: 20 15:42:52 -613.641572 0.259503 BFGS: 21 15:42:53 -613.670081 0.258382 BFGS: 22 15:42:56 -613.698297 0.256579 BFGS: 23 15:42:58 -613.726171 0.254173 BFGS: 24 15:43:01 -613.753660 0.251230 BFGS: 25 15:43:04 -613.780724 0.247810 BFGS: 26 15:43:07 -613.807326 0.243967 BFGS: 27 15:43:10 -613.833433 0.239746 BFGS: 28 15:43:12 -613.859013 0.235188 BFGS: 29 15:43:16 -613.884039 0.230328 BFGS: 30 15:43:18 -613.908487 0.225198 BFGS: 31 15:43:19 -613.932332 0.219825 BFGS: 32 15:43:21 -613.955555 0.214234 BFGS: 33 15:43:23 -613.978137 0.208444 BFGS: 34 15:43:24 -614.000060 0.202474 BFGS: 35 15:43:25 -614.021310 0.196339 BFGS: 36 15:43:27 -614.041870 0.190054 BFGS: 37 15:43:29 -614.061730 0.183628 BFGS: 38 15:43:32 -614.080875 0.177073 BFGS: 39 15:43:33 -614.099294 0.170396 BFGS: 40 15:43:35 -614.116977 0.163603 BFGS: 41 15:43:38 -614.133912 0.156701 BFGS: 42 15:43:40 -614.150090 0.149693 BFGS: 43 15:43:41 -614.165500 0.142583 BFGS: 44 15:43:43 -614.180134 0.135373 BFGS: 45 15:43:44 -614.193980 0.128064 BFGS: 46 15:43:47 -614.207031 0.120657 BFGS: 47 15:43:48 -614.219275 0.113152 BFGS: 48 15:43:49 -614.230696 0.105548 BFGS: 49 15:43:50 -614.241248 0.097868 BFGS: 50 15:43:53 -614.250931 0.090024 BFGS: 51 15:43:56 -614.259735 0.081928 BFGS: 52 15:43:58 -614.267639 0.073606 BFGS: 53 15:43:59 -614.274623 0.065059 BFGS: 54 15:44:00 -614.280668 0.056285 BFGS: 55 15:44:02 -614.285756 0.047274 BFGS: 56 15:44:04 -614.289869 0.038006 BFGS: 57 15:44:05 -614.292986 0.028447 BFGS: 58 15:44:06 -614.295086 0.018530 BFGS: 59 15:44:09 -614.296142 0.008092 BFGS: 60 15:44:11 -614.296269 0.002577 BFGS: 61 15:44:12 -614.296272 0.002113 BFGS: 62 15:44:14 -614.296279 0.000043 BFGS: 63 15:44:15 -614.296279 0.000022 BFGS: 64 15:44:19 -614.296279 0.000000 BFGS: 65 15:44:20 -614.296279 0.000000 BFGS: 66 15:44:23 -614.296279 0.000000 Minimization converged after 66 steps. Maximum force component: 3.6795572770926317e-09 eV/Angstrom Maximum stress component: 4.970341188315413e-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 = [[1.73339995e-32 0.00000000e+00 7.46752520e-33] [9.30897486e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.82306104e-33] [5.00000000e-01 5.39394996e-33 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([[15.098909539802815, 6.431202853020077e-33, 1.3129958852675865e-32], [-8.104970895429472e-33, 15.098909539802815, -1.7272650178031663e-19], [1.242699604014976e-33, -1.7272650178032403e-19, 15.098909539802815]]) forces = [[-3.72216858e-31 -1.86108429e-31 -1.11665057e-30] [-1.24072286e-31 -1.11665057e-30 8.68506001e-31] [ 1.24072286e-30 1.17868672e-30 -1.24072286e-31] [ 3.10180715e-31 -1.24072286e-31 1.24072286e-31] [-1.16317768e-31 3.56707822e-31 -7.13415644e-31] [-9.77069252e-31 6.20361430e-31 3.10180715e-32] [ 1.11665057e-30 -5.58325287e-31 -1.02359636e-30] [-1.25623189e-30 -4.03234929e-31 5.11798179e-31] [ 7.33879609e-10 7.33879609e-10 7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 7.33879609e-10] [-7.33879609e-10 7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 7.33879609e-10 -7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 7.33879609e-10] [-7.33879609e-10 7.33879609e-10 7.33879609e-10] [ 7.33879609e-10 7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 7.33879609e-10] [-7.33879609e-10 7.33879609e-10 7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 7.33879609e-10] [-7.33879609e-10 7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 7.33879609e-10 7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 7.33879609e-10] [-7.33879609e-10 7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 7.33879609e-10 -7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 7.33879609e-10] [ 7.33879609e-10 7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 7.33879609e-10] [-7.33879609e-10 7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 7.33879609e-10 7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [-7.33879609e-10 7.33879609e-10 7.33879609e-10] [-7.33879609e-10 7.33879609e-10 7.33879609e-10] [ 7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [ 7.33879609e-10 7.33879609e-10 7.33879609e-10] [-7.33879609e-10 -7.33879609e-10 -7.33879609e-10] [ 3.90037245e-11 3.90037245e-11 3.67955728e-09] [-3.90037245e-11 -3.90037245e-11 3.67955728e-09] [-3.90037245e-11 3.90037245e-11 -3.67955728e-09] [ 3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [ 3.67955728e-09 3.90037245e-11 3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 -3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 3.90037245e-11] [-3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.67955728e-09 3.90037245e-11] [-3.90037245e-11 3.67955728e-09 -3.90037245e-11] [ 3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 -3.67955728e-09 3.90037245e-11] [ 3.90037245e-11 3.90037245e-11 -3.67955728e-09] [-3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [ 3.90037245e-11 -3.90037245e-11 3.67955728e-09] [-3.90037245e-11 3.90037245e-11 3.67955728e-09] [ 3.90037245e-11 3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 3.67955728e-09 3.90037245e-11] [-3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [ 3.90037245e-11 -3.67955728e-09 3.90037245e-11] [ 3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 3.90037245e-11] [-3.67955728e-09 3.90037245e-11 3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.90037245e-11 -3.67955728e-09] [ 3.90037245e-11 -3.90037245e-11 3.67955728e-09] [-3.90037245e-11 3.90037245e-11 3.67955728e-09] [-3.67955728e-09 3.90037245e-11 3.90037245e-11] [ 3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 3.90037245e-11] [ 3.90037245e-11 -3.67955728e-09 3.90037245e-11] [-3.90037245e-11 3.67955728e-09 3.90037245e-11] [ 3.90037245e-11 3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 -3.90037245e-11 3.67955728e-09] [-3.90037245e-11 3.90037245e-11 -3.67955728e-09] [ 3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [-3.90037245e-11 -3.67955728e-09 3.90037245e-11] [ 3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 3.67955728e-09 -3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 3.90037245e-11] [-3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.90037245e-11 3.67955728e-09] [-3.90037245e-11 -3.90037245e-11 3.67955728e-09] [-3.90037245e-11 3.90037245e-11 -3.67955728e-09] [ 3.67955728e-09 3.90037245e-11 3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 3.90037245e-11] [-3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.67955728e-09 3.90037245e-11] [-3.90037245e-11 3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 -3.67955728e-09 3.90037245e-11] [ 3.90037245e-11 3.90037245e-11 -3.67955728e-09] [-3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [ 3.90037245e-11 -3.90037245e-11 3.67955728e-09] [ 3.90037245e-11 3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [ 3.90037245e-11 -3.67955728e-09 3.90037245e-11] [ 3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.90037245e-11 -3.67955728e-09] [ 3.90037245e-11 -3.90037245e-11 3.67955728e-09] [ 3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 3.90037245e-11] [ 3.90037245e-11 -3.67955728e-09 3.90037245e-11] [ 3.90037245e-11 3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 -3.90037245e-11 3.67955728e-09] [-3.90037245e-11 3.90037245e-11 -3.67955728e-09] [-3.90037245e-11 -3.67955728e-09 3.90037245e-11] [-3.90037245e-11 3.67955728e-09 -3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 3.90037245e-11] [-3.67955728e-09 3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.90037245e-11 3.67955728e-09] [ 3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [ 3.67955728e-09 3.90037245e-11 3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.67955728e-09 3.90037245e-11] [ 3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [-3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [-3.90037245e-11 3.90037245e-11 3.67955728e-09] [-3.90037245e-11 3.67955728e-09 3.90037245e-11] [-3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [-3.67955728e-09 3.90037245e-11 3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 -3.90037245e-11] [-3.90037245e-11 3.90037245e-11 3.67955728e-09] [-3.67955728e-09 3.90037245e-11 3.90037245e-11] [-3.90037245e-11 3.67955728e-09 3.90037245e-11] [ 3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [ 3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [ 3.67955728e-09 -3.90037245e-11 -3.90037245e-11] [ 3.90037245e-11 3.90037245e-11 3.67955728e-09] [ 3.67955728e-09 3.90037245e-11 3.90037245e-11] [ 3.90037245e-11 3.67955728e-09 3.90037245e-11] [-3.90037245e-11 -3.90037245e-11 -3.67955728e-09] [-3.90037245e-11 -3.67955728e-09 -3.90037245e-11] [-3.67955728e-09 -3.90037245e-11 -3.90037245e-11]] stress = [-4.97034119e-11 -4.97034119e-11 -4.97034119e-11 3.30728841e-27 -3.60444194e-34 2.37849149e-50] energy per atom = 0.38869762443564954 =============================================== 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