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: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== 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 15:42:45 -655.318772 2.250513 BFGS: 1 15:42:45 -659.212387 2.346158 BFGS: 2 15:42:45 -663.535798 2.406827 BFGS: 3 15:42:45 -666.803542 2.422158 BFGS: 4 15:42:45 -669.461255 2.413331 BFGS: 5 15:42:46 -671.733581 2.392955 BFGS: 6 15:42:46 -673.724851 2.365868 BFGS: 7 15:42:46 -675.495247 2.333070 BFGS: 8 15:42:46 -677.088918 2.296298 BFGS: 9 15:42:46 -678.535683 2.259110 BFGS: 10 15:42:46 -679.852184 2.225319 BFGS: 11 15:42:46 -681.047067 2.197393 BFGS: 12 15:42:46 -682.126967 2.176612 BFGS: 13 15:42:46 -683.098984 2.161765 BFGS: 14 15:42:46 -683.971032 2.150686 BFGS: 15 15:42:47 -684.752693 2.142055 BFGS: 16 15:42:47 -685.454983 2.135263 BFGS: 17 15:42:47 -686.089690 2.129905 BFGS: 18 15:42:47 -686.668224 2.125400 BFGS: 19 15:42:47 -687.201079 2.120495 BFGS: 20 15:42:47 -687.696172 2.114847 BFGS: 21 15:42:47 -688.158945 2.108516 BFGS: 22 15:42:47 -688.593647 2.101570 BFGS: 23 15:42:48 -689.003798 2.094082 BFGS: 24 15:42:48 -689.392425 2.086119 BFGS: 25 15:42:48 -689.762182 2.077747 BFGS: 26 15:42:48 -690.115425 2.069022 BFGS: 27 15:42:48 -690.454239 2.059995 BFGS: 28 15:42:48 -690.780473 2.050712 BFGS: 29 15:42:48 -691.095755 2.041211 BFGS: 30 15:42:48 -691.401514 2.031524 BFGS: 31 15:42:49 -691.698998 2.021680 BFGS: 32 15:42:49 -691.989295 2.011704 BFGS: 33 15:42:49 -692.273347 2.001614 BFGS: 34 15:42:49 -692.551969 1.991428 BFGS: 35 15:42:49 -692.825867 1.981162 BFGS: 36 15:42:49 -693.095647 1.970827 BFGS: 37 15:42:49 -693.361832 1.960435 BFGS: 38 15:42:49 -693.624873 1.949994 BFGS: 39 15:42:49 -693.885158 1.939511 BFGS: 40 15:42:49 -694.143020 1.928995 BFGS: 41 15:42:50 -694.398746 1.918450 BFGS: 42 15:42:50 -694.652582 1.907881 BFGS: 43 15:42:50 -694.904739 1.897293 BFGS: 44 15:42:50 -695.155401 1.886692 BFGS: 45 15:42:50 -695.404734 1.876134 BFGS: 46 15:42:50 -695.652890 1.865638 BFGS: 47 15:42:50 -695.899994 1.855199 BFGS: 48 15:42:50 -696.146145 1.844816 BFGS: 49 15:42:50 -696.391424 1.834486 BFGS: 50 15:42:50 -696.635894 1.824206 BFGS: 51 15:42:51 -696.879610 1.813973 BFGS: 52 15:42:51 -697.122612 1.803785 BFGS: 53 15:42:51 -697.364934 1.793641 BFGS: 54 15:42:51 -697.606603 1.783539 BFGS: 55 15:42:51 -697.847638 1.773476 BFGS: 56 15:42:51 -698.088054 1.763452 BFGS: 57 15:42:51 -698.327863 1.753464 BFGS: 58 15:42:51 -698.567070 1.743511 BFGS: 59 15:42:51 -698.805681 1.733592 BFGS: 60 15:42:52 -699.043695 1.723706 BFGS: 61 15:42:52 -699.281111 1.713852 BFGS: 62 15:42:52 -699.517927 1.704029 BFGS: 63 15:42:52 -699.754137 1.694235 BFGS: 64 15:42:52 -699.989735 1.684470 BFGS: 65 15:42:52 -700.224711 1.674733 BFGS: 66 15:42:52 -700.459058 1.665024 BFGS: 67 15:42:53 -700.692765 1.655341 BFGS: 68 15:42:53 -700.925821 1.645684 BFGS: 69 15:42:53 -701.158214 1.636053 BFGS: 70 15:42:53 -701.389933 1.626446 BFGS: 71 15:42:53 -701.620964 1.616864 BFGS: 72 15:42:53 -701.851295 1.607305 BFGS: 73 15:42:53 -702.080911 1.597770 BFGS: 74 15:42:54 -702.309799 1.588258 BFGS: 75 15:42:54 -702.537944 1.578769 BFGS: 76 15:42:54 -702.765334 1.569302 BFGS: 77 15:42:54 -702.991953 1.559857 BFGS: 78 15:42:54 -703.217787 1.550434 BFGS: 79 15:42:54 -703.442823 1.541032 BFGS: 80 15:42:54 -703.667045 1.531652 BFGS: 81 15:42:54 -703.890439 1.522293 BFGS: 82 15:42:54 -704.112992 1.512954 BFGS: 83 15:42:55 -704.334690 1.503636 BFGS: 84 15:42:55 -704.555519 1.494339 BFGS: 85 15:42:55 -704.775464 1.485062 BFGS: 86 15:42:55 -704.994514 1.475806 BFGS: 87 15:42:55 -705.212655 1.466570 BFGS: 88 15:42:55 -705.429873 1.457353 BFGS: 89 15:42:55 -705.646156 1.448157 BFGS: 90 15:42:55 -705.861493 1.438981 BFGS: 91 15:42:55 -706.075870 1.429824 BFGS: 92 15:42:56 -706.289276 1.420688 BFGS: 93 15:42:56 -706.501700 1.411571 BFGS: 94 15:42:56 -706.713129 1.402474 BFGS: 95 15:42:56 -706.923555 1.393396 BFGS: 96 15:42:57 -707.132964 1.384339 BFGS: 97 15:42:57 -707.341349 1.375301 BFGS: 98 15:42:57 -707.548698 1.366283 BFGS: 99 15:42:57 -707.755002 1.357284 BFGS: 100 15:42:58 -707.960251 1.348305 BFGS: 101 15:42:58 -708.164438 1.339346 BFGS: 102 15:42:58 -708.367552 1.330407 BFGS: 103 15:42:58 -708.569587 1.321488 BFGS: 104 15:42:58 -708.770533 1.312588 BFGS: 105 15:42:58 -708.970383 1.303708 BFGS: 106 15:42:59 -709.169131 1.294848 BFGS: 107 15:42:59 -709.366768 1.286008 BFGS: 108 15:42:59 -709.563288 1.277188 BFGS: 109 15:42:59 -709.758685 1.268388 BFGS: 110 15:42:59 -709.952953 1.259608 BFGS: 111 15:42:59 -710.146086 1.250848 BFGS: 112 15:42:59 -710.338078 1.242108 BFGS: 113 15:42:59 -710.528924 1.233388 BFGS: 114 15:43:00 -710.718620 1.224688 BFGS: 115 15:43:00 -710.907160 1.216009 BFGS: 116 15:43:00 -711.094541 1.207350 BFGS: 117 15:43:00 -711.280758 1.198713 BFGS: 118 15:43:00 -711.465812 1.190105 BFGS: 119 15:43:00 -711.649710 1.181526 BFGS: 120 15:43:00 -711.832459 1.172976 BFGS: 121 15:43:00 -712.014066 1.164455 BFGS: 122 15:43:01 -712.194533 1.155963 BFGS: 123 15:43:01 -712.373863 1.147499 BFGS: 124 15:43:01 -712.552060 1.139063 BFGS: 125 15:43:01 -712.729123 1.130656 BFGS: 126 15:43:01 -712.905055 1.122276 BFGS: 127 15:43:01 -713.079857 1.113925 BFGS: 128 15:43:01 -713.253529 1.105602 BFGS: 129 15:43:01 -713.426072 1.097306 BFGS: 130 15:43:01 -713.597486 1.089039 BFGS: 131 15:43:02 -713.767772 1.080798 BFGS: 132 15:43:02 -713.936931 1.072586 BFGS: 133 15:43:02 -714.104963 1.064400 BFGS: 134 15:43:02 -714.271869 1.056242 BFGS: 135 15:43:02 -714.437648 1.048111 BFGS: 136 15:43:02 -714.602303 1.040007 BFGS: 137 15:43:02 -714.765834 1.031930 BFGS: 138 15:43:02 -714.928241 1.023880 BFGS: 139 15:43:03 -715.089526 1.015856 BFGS: 140 15:43:03 -715.249689 1.007859 BFGS: 141 15:43:03 -715.408732 0.999889 BFGS: 142 15:43:03 -715.566655 0.991944 BFGS: 143 15:43:03 -715.723460 0.984026 BFGS: 144 15:43:03 -715.879148 0.976134 BFGS: 145 15:43:03 -716.033720 0.968268 BFGS: 146 15:43:03 -716.187178 0.960428 BFGS: 147 15:43:03 -716.339524 0.952613 BFGS: 148 15:43:03 -716.490758 0.944824 BFGS: 149 15:43:04 -716.640882 0.937060 BFGS: 150 15:43:04 -716.789897 0.929321 BFGS: 151 15:43:04 -716.937806 0.921607 BFGS: 152 15:43:04 -717.084611 0.913918 BFGS: 153 15:43:04 -717.230312 0.906254 BFGS: 154 15:43:04 -717.374911 0.898614 BFGS: 155 15:43:04 -717.518411 0.890999 BFGS: 156 15:43:04 -717.660813 0.883407 BFGS: 157 15:43:04 -717.802119 0.875840 BFGS: 158 15:43:05 -717.942331 0.868297 BFGS: 159 15:43:05 -718.081451 0.860777 BFGS: 160 15:43:05 -718.219480 0.853281 BFGS: 161 15:43:05 -718.356421 0.845808 BFGS: 162 15:43:05 -718.492276 0.838358 BFGS: 163 15:43:05 -718.627047 0.830931 BFGS: 164 15:43:05 -718.760735 0.823527 BFGS: 165 15:43:05 -718.893343 0.816145 BFGS: 166 15:43:05 -719.024873 0.808785 BFGS: 167 15:43:06 -719.155327 0.801448 BFGS: 168 15:43:06 -719.284706 0.794132 BFGS: 169 15:43:06 -719.413013 0.786838 BFGS: 170 15:43:06 -719.540250 0.779566 BFGS: 171 15:43:06 -719.666419 0.772314 BFGS: 172 15:43:06 -719.791521 0.765084 BFGS: 173 15:43:06 -719.915560 0.757874 BFGS: 174 15:43:06 -720.038536 0.750685 BFGS: 175 15:43:07 -720.160452 0.743516 BFGS: 176 15:43:07 -720.281309 0.736367 BFGS: 177 15:43:07 -720.401111 0.729238 BFGS: 178 15:43:07 -720.519858 0.722128 BFGS: 179 15:43:08 -720.637552 0.715038 BFGS: 180 15:43:08 -720.754196 0.707966 BFGS: 181 15:43:08 -720.869791 0.700914 BFGS: 182 15:43:08 -720.984339 0.693879 BFGS: 183 15:43:08 -721.097842 0.686863 BFGS: 184 15:43:09 -721.210301 0.679865 BFGS: 185 15:43:09 -721.321719 0.672884 BFGS: 186 15:43:09 -721.432097 0.665921 BFGS: 187 15:43:09 -721.541436 0.658975 BFGS: 188 15:43:09 -721.649738 0.652045 BFGS: 189 15:43:10 -721.757005 0.645132 BFGS: 190 15:43:10 -721.863238 0.638235 BFGS: 191 15:43:10 -721.968439 0.631354 BFGS: 192 15:43:10 -722.072609 0.624488 BFGS: 193 15:43:10 -722.175750 0.617637 BFGS: 194 15:43:10 -722.277862 0.610801 BFGS: 195 15:43:10 -722.378947 0.603980 BFGS: 196 15:43:10 -722.479006 0.597173 BFGS: 197 15:43:10 -722.578041 0.590380 BFGS: 198 15:43:11 -722.676051 0.583600 BFGS: 199 15:43:11 -722.773040 0.576833 BFGS: 200 15:43:11 -722.869006 0.570079 BFGS: 201 15:43:11 -722.963952 0.563337 BFGS: 202 15:43:11 -723.057877 0.556607 BFGS: 203 15:43:11 -723.150784 0.549889 BFGS: 204 15:43:11 -723.242671 0.543182 BFGS: 205 15:43:12 -723.333540 0.536485 BFGS: 206 15:43:12 -723.423392 0.529799 BFGS: 207 15:43:12 -723.512226 0.523124 BFGS: 208 15:43:12 -723.600044 0.516457 BFGS: 209 15:43:12 -723.686845 0.509800 BFGS: 210 15:43:12 -723.772629 0.503151 BFGS: 211 15:43:13 -723.857396 0.496511 BFGS: 212 15:43:13 -723.941148 0.489879 BFGS: 213 15:43:13 -724.023882 0.483254 BFGS: 214 15:43:13 -724.105599 0.476635 BFGS: 215 15:43:13 -724.186300 0.470024 BFGS: 216 15:43:14 -724.265982 0.463418 BFGS: 217 15:43:14 -724.344646 0.456817 BFGS: 218 15:43:14 -724.422291 0.450222 BFGS: 219 15:43:14 -724.498917 0.443631 BFGS: 220 15:43:14 -724.574521 0.437044 BFGS: 221 15:43:14 -724.649104 0.430460 BFGS: 222 15:43:14 -724.722665 0.423879 BFGS: 223 15:43:15 -724.795201 0.417301 BFGS: 224 15:43:15 -724.866712 0.410724 BFGS: 225 15:43:15 -724.937196 0.404149 BFGS: 226 15:43:15 -725.006652 0.397574 BFGS: 227 15:43:15 -725.075077 0.390999 BFGS: 228 15:43:15 -725.142470 0.384424 BFGS: 229 15:43:15 -725.208829 0.377848 BFGS: 230 15:43:15 -725.274151 0.371270 BFGS: 231 15:43:15 -725.338435 0.364690 BFGS: 232 15:43:16 -725.401677 0.358106 BFGS: 233 15:43:16 -725.463875 0.351519 BFGS: 234 15:43:16 -725.525026 0.344928 BFGS: 235 15:43:16 -725.585128 0.338332 BFGS: 236 15:43:16 -725.644176 0.331731 BFGS: 237 15:43:16 -725.702169 0.325123 BFGS: 238 15:43:16 -725.759102 0.318508 BFGS: 239 15:43:17 -725.814971 0.311886 BFGS: 240 15:43:17 -725.869773 0.305255 BFGS: 241 15:43:17 -725.923505 0.298615 BFGS: 242 15:43:17 -725.976160 0.291965 BFGS: 243 15:43:17 -726.027737 0.285305 BFGS: 244 15:43:18 -726.078228 0.278634 BFGS: 245 15:43:18 -726.127631 0.271950 BFGS: 246 15:43:18 -726.175940 0.265253 BFGS: 247 15:43:18 -726.223149 0.258543 BFGS: 248 15:43:18 -726.269253 0.251819 BFGS: 249 15:43:19 -726.314248 0.245079 BFGS: 250 15:43:19 -726.358126 0.238323 BFGS: 251 15:43:19 -726.400882 0.231550 BFGS: 252 15:43:19 -726.442509 0.224759 BFGS: 253 15:43:19 -726.483002 0.217950 BFGS: 254 15:43:19 -726.522352 0.211121 BFGS: 255 15:43:20 -726.560554 0.204272 BFGS: 256 15:43:20 -726.597600 0.197402 BFGS: 257 15:43:20 -726.633482 0.190509 BFGS: 258 15:43:20 -726.668193 0.183593 BFGS: 259 15:43:20 -726.701725 0.176654 BFGS: 260 15:43:20 -726.734069 0.169689 BFGS: 261 15:43:21 -726.765216 0.162699 BFGS: 262 15:43:21 -726.795159 0.155681 BFGS: 263 15:43:21 -726.823887 0.148636 BFGS: 264 15:43:21 -726.851391 0.141562 BFGS: 265 15:43:21 -726.877661 0.134459 BFGS: 266 15:43:21 -726.902687 0.127324 BFGS: 267 15:43:21 -726.926459 0.120158 BFGS: 268 15:43:22 -726.948966 0.112959 BFGS: 269 15:43:22 -726.970196 0.105726 BFGS: 270 15:43:22 -726.990138 0.098458 BFGS: 271 15:43:22 -727.008780 0.091155 BFGS: 272 15:43:22 -727.026109 0.083814 BFGS: 273 15:43:22 -727.042112 0.076435 BFGS: 274 15:43:22 -727.056775 0.069018 BFGS: 275 15:43:22 -727.070085 0.061559 BFGS: 276 15:43:23 -727.082027 0.054060 BFGS: 277 15:43:23 -727.092584 0.046518 BFGS: 278 15:43:23 -727.101741 0.038932 BFGS: 279 15:43:23 -727.109480 0.031301 BFGS: 280 15:43:23 -727.115781 0.025394 BFGS: 281 15:43:23 -727.120625 0.021173 BFGS: 282 15:43:23 -727.123987 0.016805 BFGS: 283 15:43:23 -727.125841 0.012233 BFGS: 284 15:43:24 -727.126240 0.008979 BFGS: 285 15:43:24 -727.126290 0.008611 BFGS: 286 15:43:24 -727.126911 0.004285 BFGS: 287 15:43:24 -727.127110 0.004334 BFGS: 288 15:43:24 -727.127188 0.003483 BFGS: 289 15:43:24 -727.127210 0.002519 BFGS: 290 15:43:24 -727.127235 0.001422 BFGS: 291 15:43:24 -727.127247 0.000695 BFGS: 292 15:43:25 -727.127250 0.000481 BFGS: 293 15:43:25 -727.127250 0.000391 BFGS: 294 15:43:25 -727.127251 0.000288 BFGS: 295 15:43:25 -727.127251 0.000177 BFGS: 296 15:43:25 -727.127251 0.000075 BFGS: 297 15:43:25 -727.127251 0.000039 BFGS: 298 15:43:25 -727.127251 0.000010 BFGS: 299 15:43:25 -727.127251 0.000001 BFGS: 300 15:43:26 -727.127251 0.000000 BFGS: 301 15:43:26 -727.127251 0.000000 Minimization converged after 301 steps. Maximum force component: 3.2457089041889215e-10 eV/Angstrom Maximum stress component: 1.621041456784359e-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 = [[0.00000000e+00 6.42128032e-33 3.34065947e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.22475051e-32] [5.00000000e-01 9.14092992e-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] [9.06454564e-01 9.06454564e-01 9.06454564e-01] [9.35454357e-02 5.93545436e-01 4.06454564e-01] [5.93545436e-01 4.06454564e-01 9.35454357e-02] [4.06454564e-01 9.35454357e-02 5.93545436e-01] [6.56454564e-01 1.56454564e-01 8.43545436e-01] [3.43545436e-01 3.43545436e-01 3.43545436e-01] [1.56454564e-01 8.43545436e-01 6.56454564e-01] [8.43545436e-01 6.56454564e-01 1.56454564e-01] [1.56454564e-01 6.56454564e-01 8.43545436e-01] [6.56454564e-01 8.43545436e-01 1.56454564e-01] [8.43545436e-01 1.56454564e-01 6.56454564e-01] [5.93545436e-01 9.35454357e-02 4.06454564e-01] [9.35454357e-02 4.06454564e-01 5.93545436e-01] [4.06454564e-01 5.93545436e-01 9.35454357e-02] [9.06454564e-01 4.06454564e-01 4.06454564e-01] [9.35454357e-02 9.35454357e-02 9.06454564e-01] [5.93545436e-01 9.06454564e-01 5.93545436e-01] [6.56454564e-01 6.56454564e-01 3.43545436e-01] [3.43545436e-01 8.43545436e-01 8.43545436e-01] [1.56454564e-01 3.43545436e-01 1.56454564e-01] [1.56454564e-01 1.56454564e-01 3.43545436e-01] [6.56454564e-01 3.43545436e-01 6.56454564e-01] [5.93545436e-01 5.93545436e-01 9.06454564e-01] [9.35454357e-02 9.06454564e-01 9.35454357e-02] [4.06454564e-01 9.06454564e-01 4.06454564e-01] [9.06454564e-01 9.35454357e-02 9.35454357e-02] [8.43545436e-01 3.43545436e-01 8.43545436e-01] [3.43545436e-01 6.56454564e-01 6.56454564e-01] [3.43545436e-01 1.56454564e-01 1.56454564e-01] [9.06454564e-01 5.93545436e-01 5.93545436e-01] [4.06454564e-01 4.06454564e-01 9.06454564e-01] [8.43545436e-01 8.43545436e-01 3.43545436e-01] [5.57616456e-01 5.57616456e-01 2.55622803e-01] [4.42383544e-01 9.42383544e-01 7.55622803e-01] [9.42383544e-01 5.76164564e-02 7.44377197e-01] [5.76164564e-02 4.42383544e-01 2.44377197e-01] [2.55622803e-01 5.57616456e-01 5.57616456e-01] [7.55622803e-01 4.42383544e-01 9.42383544e-01] [7.44377197e-01 9.42383544e-01 5.76164564e-02] [2.44377197e-01 5.76164564e-02 4.42383544e-01] [5.57616456e-01 2.55622803e-01 5.57616456e-01] [9.42383544e-01 7.55622803e-01 4.42383544e-01] [5.76164564e-02 7.44377197e-01 9.42383544e-01] [4.42383544e-01 2.44377197e-01 5.76164564e-02] [3.07616456e-01 8.07616456e-01 4.94377197e-01] [6.92383544e-01 6.92383544e-01 9.94377197e-01] [8.07616456e-01 1.92383544e-01 5.62280250e-03] [1.92383544e-01 3.07616456e-01 5.05622803e-01] [3.07616456e-01 5.05622803e-01 1.92383544e-01] [1.92383544e-01 5.62280250e-03 8.07616456e-01] [6.92383544e-01 9.94377197e-01 6.92383544e-01] [8.07616456e-01 4.94377197e-01 3.07616456e-01] [5.62280250e-03 8.07616456e-01 1.92383544e-01] [5.05622803e-01 1.92383544e-01 3.07616456e-01] [4.94377197e-01 3.07616456e-01 8.07616456e-01] [9.94377197e-01 6.92383544e-01 6.92383544e-01] [8.07616456e-01 3.07616456e-01 4.94377197e-01] [3.07616456e-01 1.92383544e-01 5.05622803e-01] [1.92383544e-01 8.07616456e-01 5.62280250e-03] [4.94377197e-01 8.07616456e-01 3.07616456e-01] [5.05622803e-01 3.07616456e-01 1.92383544e-01] [5.62280250e-03 1.92383544e-01 8.07616456e-01] [3.07616456e-01 4.94377197e-01 8.07616456e-01] [1.92383544e-01 5.05622803e-01 3.07616456e-01] [8.07616456e-01 5.62280250e-03 1.92383544e-01] [9.42383544e-01 4.42383544e-01 7.55622803e-01] [4.42383544e-01 5.76164564e-02 2.44377197e-01] [5.76164564e-02 9.42383544e-01 7.44377197e-01] [9.42383544e-01 7.44377197e-01 5.76164564e-02] [5.76164564e-02 2.44377197e-01 4.42383544e-01] [4.42383544e-01 7.55622803e-01 9.42383544e-01] [2.44377197e-01 4.42383544e-01 5.76164564e-02] [7.44377197e-01 5.76164564e-02 9.42383544e-01] [7.55622803e-01 9.42383544e-01 4.42383544e-01] [5.57616456e-01 5.76164564e-02 7.55622803e-01] [4.42383544e-01 4.42383544e-01 2.55622803e-01] [9.42383544e-01 5.57616456e-01 2.44377197e-01] [2.55622803e-01 5.76164564e-02 5.76164564e-02] [7.44377197e-01 4.42383544e-01 5.57616456e-01] [2.44377197e-01 5.57616456e-01 9.42383544e-01] [5.57616456e-01 7.55622803e-01 5.76164564e-02] [9.42383544e-01 2.55622803e-01 9.42383544e-01] [4.42383544e-01 7.44377197e-01 5.57616456e-01] [3.07616456e-01 3.07616456e-01 9.94377197e-01] [6.92383544e-01 1.92383544e-01 4.94377197e-01] [8.07616456e-01 6.92383544e-01 5.05622803e-01] [3.07616456e-01 5.62280250e-03 6.92383544e-01] [6.92383544e-01 4.94377197e-01 1.92383544e-01] [8.07616456e-01 9.94377197e-01 8.07616456e-01] [5.62280250e-03 3.07616456e-01 6.92383544e-01] [5.05622803e-01 6.92383544e-01 8.07616456e-01] [9.94377197e-01 1.92383544e-01 1.92383544e-01] [8.07616456e-01 8.07616456e-01 9.94377197e-01] [3.07616456e-01 6.92383544e-01 5.62280250e-03] [5.05622803e-01 8.07616456e-01 6.92383544e-01] [5.62280250e-03 6.92383544e-01 3.07616456e-01] [3.07616456e-01 9.94377197e-01 3.07616456e-01] [8.07616456e-01 5.05622803e-01 6.92383544e-01] [9.42383544e-01 9.42383544e-01 2.55622803e-01] [4.42383544e-01 5.57616456e-01 7.44377197e-01] [9.42383544e-01 2.44377197e-01 5.57616456e-01] [4.42383544e-01 2.55622803e-01 4.42383544e-01] [2.44377197e-01 9.42383544e-01 5.57616456e-01] [7.44377197e-01 5.57616456e-01 4.42383544e-01] [5.76164564e-02 5.57616456e-01 7.55622803e-01] [5.57616456e-01 4.42383544e-01 7.44377197e-01] [7.55622803e-01 5.57616456e-01 5.76164564e-02] [2.55622803e-01 4.42383544e-01 4.42383544e-01] [5.76164564e-02 2.55622803e-01 5.76164564e-02] [5.57616456e-01 7.44377197e-01 4.42383544e-01] [1.92383544e-01 6.92383544e-01 4.94377197e-01] [6.92383544e-01 3.07616456e-01 5.62280250e-03] [6.92383544e-01 5.62280250e-03 3.07616456e-01] [1.92383544e-01 9.94377197e-01 1.92383544e-01] [9.94377197e-01 3.07616456e-01 3.07616456e-01] [4.94377197e-01 6.92383544e-01 1.92383544e-01] [6.92383544e-01 8.07616456e-01 5.05622803e-01] [9.94377197e-01 8.07616456e-01 8.07616456e-01] [6.92383544e-01 5.05622803e-01 8.07616456e-01] [5.57616456e-01 9.42383544e-01 2.44377197e-01] [5.57616456e-01 2.44377197e-01 9.42383544e-01] [2.55622803e-01 9.42383544e-01 9.42383544e-01] [5.76164564e-02 5.76164564e-02 2.55622803e-01] [7.55622803e-01 5.76164564e-02 5.57616456e-01] [5.76164564e-02 7.55622803e-01 5.57616456e-01] [1.92383544e-01 1.92383544e-01 9.94377197e-01] [1.92383544e-01 4.94377197e-01 6.92383544e-01] [4.94377197e-01 1.92383544e-01 6.92383544e-01]] cellpar = Cell([[17.23468737753713, -2.181234084547696e-31, 1.0846441608667375e-31], [-1.8593350118756012e-31, 17.23468737753713, 3.1154586506518135e-18], [-2.334307804036478e-31, 3.1154586506518916e-18, 17.23468737753713]]) forces = [[-7.08113077e-32 3.68218800e-30 6.37301770e-31] [ 9.20547001e-31 -2.83245231e-31 -2.12433923e-31] [-3.54056539e-31 -2.83245231e-31 5.66490462e-31] [ 1.41622615e-30 -3.04488623e-30 -2.12433923e-31] [-3.54056539e-31 1.06216962e-30 1.31000919e-30] [-6.85984544e-31 -2.62001839e-30 -6.72707424e-31] [ 1.81453976e-31 2.30136750e-31 6.90410250e-31] [ 3.54056539e-32 -9.05057027e-31 -4.24867846e-31] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11]] stress = [-1.62104146e-11 -1.62104146e-11 -1.62104146e-11 3.71534524e-27 -8.82037992e-59 4.49149869e-59] energy per atom = -5.346523907806561 =============================================== ==== 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 15:44:34 -686.475157 2.536246 BFGS: 1 15:44:34 -686.779586 2.527358 BFGS: 2 15:44:35 -687.182594 2.515541 BFGS: 3 15:44:35 -687.573513 2.504033 BFGS: 4 15:44:35 -687.956172 2.492757 BFGS: 5 15:44:36 -688.332819 2.481664 BFGS: 6 15:44:36 -688.704861 2.470718 BFGS: 7 15:44:37 -689.073230 2.459894 BFGS: 8 15:44:37 -689.438565 2.449173 BFGS: 9 15:44:37 -689.801323 2.438540 BFGS: 10 15:44:38 -690.161835 2.427984 BFGS: 11 15:44:38 -690.520350 2.417495 BFGS: 12 15:44:38 -690.877056 2.407065 BFGS: 13 15:44:39 -691.232096 2.396689 BFGS: 14 15:44:39 -691.585581 2.386360 BFGS: 15 15:44:39 -691.937600 2.376074 BFGS: 16 15:44:39 -692.288218 2.365827 BFGS: 17 15:44:40 -692.637489 2.355616 BFGS: 18 15:44:40 -692.985455 2.345436 BFGS: 19 15:44:40 -693.332146 2.335287 BFGS: 20 15:44:40 -693.677587 2.325164 BFGS: 21 15:44:40 -694.021795 2.315066 BFGS: 22 15:44:40 -694.364784 2.304991 BFGS: 23 15:44:40 -694.706561 2.294937 BFGS: 24 15:44:41 -695.047133 2.284902 BFGS: 25 15:44:41 -695.386500 2.274885 BFGS: 26 15:44:41 -695.724663 2.264884 BFGS: 27 15:44:41 -696.061621 2.254898 BFGS: 28 15:44:41 -696.397369 2.244926 BFGS: 29 15:44:41 -696.731902 2.234966 BFGS: 30 15:44:41 -697.065216 2.225018 BFGS: 31 15:44:41 -697.397302 2.215081 BFGS: 32 15:44:42 -697.728155 2.205153 BFGS: 33 15:44:42 -698.057765 2.195234 BFGS: 34 15:44:42 -698.386124 2.185322 BFGS: 35 15:44:42 -698.713225 2.175418 BFGS: 36 15:44:42 -699.039057 2.165520 BFGS: 37 15:44:42 -699.363613 2.155628 BFGS: 38 15:44:43 -699.686883 2.145741 BFGS: 39 15:44:43 -700.008859 2.135858 BFGS: 40 15:44:43 -700.329531 2.125979 BFGS: 41 15:44:43 -700.648891 2.116104 BFGS: 42 15:44:43 -700.966931 2.106231 BFGS: 43 15:44:44 -701.283641 2.096360 BFGS: 44 15:44:44 -701.599014 2.086491 BFGS: 45 15:44:44 -701.913041 2.076624 BFGS: 46 15:44:44 -702.225715 2.066757 BFGS: 47 15:44:44 -702.537028 2.056891 BFGS: 48 15:44:44 -702.846973 2.047025 BFGS: 49 15:44:44 -703.155542 2.037159 BFGS: 50 15:44:45 -703.462728 2.027292 BFGS: 51 15:44:45 -703.768526 2.017424 BFGS: 52 15:44:45 -704.072928 2.007555 BFGS: 53 15:44:45 -704.375928 1.997684 BFGS: 54 15:44:45 -704.677520 1.987812 BFGS: 55 15:44:45 -704.977698 1.977937 BFGS: 56 15:44:45 -705.276458 1.968060 BFGS: 57 15:44:45 -705.573793 1.958181 BFGS: 58 15:44:45 -705.869698 1.948298 BFGS: 59 15:44:46 -706.164169 1.938413 BFGS: 60 15:44:46 -706.457200 1.928524 BFGS: 61 15:44:46 -706.748787 1.918632 BFGS: 62 15:44:46 -707.038927 1.908736 BFGS: 63 15:44:46 -707.327613 1.898836 BFGS: 64 15:44:46 -707.614844 1.888932 BFGS: 65 15:44:46 -707.900614 1.879024 BFGS: 66 15:44:47 -708.184920 1.869112 BFGS: 67 15:44:47 -708.467759 1.859195 BFGS: 68 15:44:47 -708.749126 1.849274 BFGS: 69 15:44:47 -709.029019 1.839347 BFGS: 70 15:44:47 -709.307435 1.829417 BFGS: 71 15:44:47 -709.584370 1.819487 BFGS: 72 15:44:47 -709.859822 1.809558 BFGS: 73 15:44:48 -710.133787 1.799629 BFGS: 74 15:44:48 -710.406261 1.789701 BFGS: 75 15:44:48 -710.677242 1.779773 BFGS: 76 15:44:48 -710.946729 1.769845 BFGS: 77 15:44:48 -711.214717 1.759916 BFGS: 78 15:44:48 -711.481205 1.749988 BFGS: 79 15:44:48 -711.746192 1.740059 BFGS: 80 15:44:48 -712.009674 1.730130 BFGS: 81 15:44:49 -712.271651 1.720201 BFGS: 82 15:44:49 -712.532121 1.710271 BFGS: 83 15:44:49 -712.791082 1.700340 BFGS: 84 15:44:49 -713.048533 1.690409 BFGS: 85 15:44:49 -713.304473 1.680476 BFGS: 86 15:44:49 -713.558899 1.670544 BFGS: 87 15:44:50 -713.811812 1.660610 BFGS: 88 15:44:50 -714.063210 1.650675 BFGS: 89 15:44:50 -714.313092 1.640740 BFGS: 90 15:44:50 -714.561457 1.630804 BFGS: 91 15:44:50 -714.808304 1.620867 BFGS: 92 15:44:50 -715.053632 1.610928 BFGS: 93 15:44:50 -715.297441 1.600989 BFGS: 94 15:44:51 -715.539730 1.591049 BFGS: 95 15:44:51 -715.780497 1.581108 BFGS: 96 15:44:51 -716.019744 1.571166 BFGS: 97 15:44:51 -716.257468 1.561223 BFGS: 98 15:44:51 -716.493670 1.551279 BFGS: 99 15:44:52 -716.728348 1.541334 BFGS: 100 15:44:52 -716.961503 1.531388 BFGS: 101 15:44:52 -717.193134 1.521440 BFGS: 102 15:44:52 -717.423240 1.511494 BFGS: 103 15:44:53 -717.651822 1.501559 BFGS: 104 15:44:53 -717.878881 1.491636 BFGS: 105 15:44:53 -718.104415 1.481724 BFGS: 106 15:44:53 -718.328427 1.471825 BFGS: 107 15:44:53 -718.550915 1.461938 BFGS: 108 15:44:54 -718.771881 1.452062 BFGS: 109 15:44:54 -718.991326 1.442199 BFGS: 110 15:44:54 -719.209249 1.432347 BFGS: 111 15:44:54 -719.425653 1.422506 BFGS: 112 15:44:54 -719.640538 1.412677 BFGS: 113 15:44:54 -719.853904 1.402860 BFGS: 114 15:44:54 -720.065755 1.393055 BFGS: 115 15:44:54 -720.276090 1.383261 BFGS: 116 15:44:55 -720.484911 1.373479 BFGS: 117 15:44:55 -720.692219 1.363708 BFGS: 118 15:44:55 -720.898016 1.353949 BFGS: 119 15:44:55 -721.102305 1.344202 BFGS: 120 15:44:55 -721.305085 1.334467 BFGS: 121 15:44:56 -721.506359 1.324744 BFGS: 122 15:44:56 -721.706129 1.315032 BFGS: 123 15:44:56 -721.904397 1.305333 BFGS: 124 15:44:56 -722.101164 1.295645 BFGS: 125 15:44:56 -722.296433 1.285970 BFGS: 126 15:44:56 -722.490205 1.276307 BFGS: 127 15:44:56 -722.682484 1.266672 BFGS: 128 15:44:56 -722.873278 1.257074 BFGS: 129 15:44:57 -723.062594 1.247511 BFGS: 130 15:44:57 -723.250440 1.237983 BFGS: 131 15:44:57 -723.436826 1.228491 BFGS: 132 15:44:57 -723.621757 1.219035 BFGS: 133 15:44:57 -723.805242 1.209613 BFGS: 134 15:44:57 -723.987288 1.200227 BFGS: 135 15:44:57 -724.167902 1.190876 BFGS: 136 15:44:57 -724.347091 1.181561 BFGS: 137 15:44:58 -724.524862 1.172280 BFGS: 138 15:44:58 -724.701221 1.163035 BFGS: 139 15:44:58 -724.876174 1.153824 BFGS: 140 15:44:58 -725.049729 1.144648 BFGS: 141 15:44:58 -725.221892 1.135507 BFGS: 142 15:44:58 -725.392669 1.126401 BFGS: 143 15:44:58 -725.562066 1.117333 BFGS: 144 15:44:59 -725.730090 1.108305 BFGS: 145 15:44:59 -725.896747 1.099316 BFGS: 146 15:44:59 -726.062046 1.090366 BFGS: 147 15:44:59 -726.225991 1.081455 BFGS: 148 15:44:59 -726.388589 1.072583 BFGS: 149 15:44:59 -726.549847 1.063750 BFGS: 150 15:44:59 -726.709771 1.054955 BFGS: 151 15:45:00 -726.868367 1.046199 BFGS: 152 15:45:00 -727.025641 1.037481 BFGS: 153 15:45:00 -727.181600 1.028800 BFGS: 154 15:45:00 -727.336249 1.020158 BFGS: 155 15:45:00 -727.489594 1.011553 BFGS: 156 15:45:00 -727.641642 1.002986 BFGS: 157 15:45:00 -727.792398 0.994456 BFGS: 158 15:45:00 -727.941867 0.985963 BFGS: 159 15:45:01 -728.090057 0.977507 BFGS: 160 15:45:01 -728.236972 0.969088 BFGS: 161 15:45:01 -728.382618 0.960705 BFGS: 162 15:45:01 -728.527001 0.952359 BFGS: 163 15:45:01 -728.670126 0.944049 BFGS: 164 15:45:01 -728.811999 0.935775 BFGS: 165 15:45:01 -728.952626 0.927537 BFGS: 166 15:45:01 -729.092012 0.919335 BFGS: 167 15:45:01 -729.230163 0.911168 BFGS: 168 15:45:02 -729.367084 0.903037 BFGS: 169 15:45:02 -729.502780 0.894940 BFGS: 170 15:45:02 -729.637256 0.886879 BFGS: 171 15:45:02 -729.770519 0.878852 BFGS: 172 15:45:02 -729.902574 0.870860 BFGS: 173 15:45:02 -730.033425 0.862902 BFGS: 174 15:45:03 -730.163078 0.854978 BFGS: 175 15:45:03 -730.291537 0.847088 BFGS: 176 15:45:03 -730.418810 0.839232 BFGS: 177 15:45:03 -730.544899 0.831409 BFGS: 178 15:45:03 -730.669811 0.823620 BFGS: 179 15:45:03 -730.793551 0.815864 BFGS: 180 15:45:04 -730.916123 0.808140 BFGS: 181 15:45:04 -731.037533 0.800450 BFGS: 182 15:45:04 -731.157785 0.792791 BFGS: 183 15:45:04 -731.276884 0.785165 BFGS: 184 15:45:04 -731.394836 0.777571 BFGS: 185 15:45:05 -731.511645 0.770009 BFGS: 186 15:45:05 -731.627316 0.762478 BFGS: 187 15:45:05 -731.741854 0.754979 BFGS: 188 15:45:05 -731.855263 0.747511 BFGS: 189 15:45:05 -731.967548 0.740074 BFGS: 190 15:45:05 -732.078714 0.732667 BFGS: 191 15:45:06 -732.188765 0.725291 BFGS: 192 15:45:06 -732.297707 0.717945 BFGS: 193 15:45:06 -732.405543 0.710628 BFGS: 194 15:45:06 -732.512278 0.703342 BFGS: 195 15:45:07 -732.617917 0.696085 BFGS: 196 15:45:07 -732.722464 0.688857 BFGS: 197 15:45:07 -732.825923 0.681658 BFGS: 198 15:45:07 -732.928299 0.674488 BFGS: 199 15:45:08 -733.029597 0.667347 BFGS: 200 15:45:08 -733.129819 0.660233 BFGS: 201 15:45:08 -733.228972 0.653148 BFGS: 202 15:45:08 -733.327058 0.646090 BFGS: 203 15:45:09 -733.424082 0.639060 BFGS: 204 15:45:09 -733.520048 0.632056 BFGS: 205 15:45:09 -733.614961 0.625080 BFGS: 206 15:45:09 -733.708824 0.618131 BFGS: 207 15:45:09 -733.801642 0.611207 BFGS: 208 15:45:10 -733.893417 0.604310 BFGS: 209 15:45:10 -733.984155 0.597439 BFGS: 210 15:45:10 -734.073859 0.590593 BFGS: 211 15:45:10 -734.162533 0.583773 BFGS: 212 15:45:10 -734.250180 0.576978 BFGS: 213 15:45:11 -734.336805 0.570207 BFGS: 214 15:45:11 -734.422412 0.563461 BFGS: 215 15:45:11 -734.507003 0.556739 BFGS: 216 15:45:11 -734.590583 0.550041 BFGS: 217 15:45:11 -734.673154 0.543366 BFGS: 218 15:45:11 -734.754722 0.536715 BFGS: 219 15:45:11 -734.835288 0.530087 BFGS: 220 15:45:12 -734.914857 0.523482 BFGS: 221 15:45:12 -734.993432 0.516899 BFGS: 222 15:45:12 -735.071016 0.510338 BFGS: 223 15:45:12 -735.147613 0.503799 BFGS: 224 15:45:12 -735.223226 0.497281 BFGS: 225 15:45:12 -735.297858 0.490785 BFGS: 226 15:45:12 -735.371512 0.484310 BFGS: 227 15:45:12 -735.444192 0.477855 BFGS: 228 15:45:13 -735.515900 0.471421 BFGS: 229 15:45:13 -735.586639 0.465007 BFGS: 230 15:45:13 -735.656413 0.458612 BFGS: 231 15:45:13 -735.725225 0.452237 BFGS: 232 15:45:13 -735.793077 0.445881 BFGS: 233 15:45:13 -735.859972 0.439543 BFGS: 234 15:45:13 -735.925913 0.433224 BFGS: 235 15:45:13 -735.990903 0.426924 BFGS: 236 15:45:14 -736.054944 0.420640 BFGS: 237 15:45:14 -736.118039 0.414375 BFGS: 238 15:45:14 -736.180191 0.408126 BFGS: 239 15:45:14 -736.241402 0.401895 BFGS: 240 15:45:14 -736.301675 0.395680 BFGS: 241 15:45:14 -736.361011 0.389481 BFGS: 242 15:45:14 -736.419415 0.383298 BFGS: 243 15:45:15 -736.476887 0.377130 BFGS: 244 15:45:15 -736.533430 0.370977 BFGS: 245 15:45:15 -736.589047 0.364840 BFGS: 246 15:45:15 -736.643739 0.358716 BFGS: 247 15:45:15 -736.697509 0.352607 BFGS: 248 15:45:15 -736.750358 0.346512 BFGS: 249 15:45:16 -736.802290 0.340430 BFGS: 250 15:45:16 -736.853305 0.334361 BFGS: 251 15:45:16 -736.903406 0.328305 BFGS: 252 15:45:16 -736.952594 0.322262 BFGS: 253 15:45:16 -737.000872 0.316230 BFGS: 254 15:45:16 -737.048241 0.310210 BFGS: 255 15:45:16 -737.094702 0.304201 BFGS: 256 15:45:17 -737.140258 0.298204 BFGS: 257 15:45:17 -737.184911 0.292217 BFGS: 258 15:45:17 -737.228660 0.286240 BFGS: 259 15:45:17 -737.271509 0.280274 BFGS: 260 15:45:17 -737.313459 0.274316 BFGS: 261 15:45:18 -737.354510 0.268368 BFGS: 262 15:45:18 -737.394664 0.262429 BFGS: 263 15:45:18 -737.433923 0.256499 BFGS: 264 15:45:18 -737.472288 0.250576 BFGS: 265 15:45:18 -737.509759 0.244661 BFGS: 266 15:45:19 -737.546339 0.238754 BFGS: 267 15:45:19 -737.582027 0.232853 BFGS: 268 15:45:19 -737.616825 0.226959 BFGS: 269 15:45:19 -737.650734 0.221072 BFGS: 270 15:45:19 -737.683755 0.215190 BFGS: 271 15:45:19 -737.715888 0.209314 BFGS: 272 15:45:20 -737.747135 0.203443 BFGS: 273 15:45:20 -737.777495 0.197576 BFGS: 274 15:45:20 -737.806970 0.191714 BFGS: 275 15:45:20 -737.835560 0.185856 BFGS: 276 15:45:21 -737.863266 0.180002 BFGS: 277 15:45:21 -737.890087 0.174151 BFGS: 278 15:45:21 -737.916026 0.168303 BFGS: 279 15:45:21 -737.941081 0.162457 BFGS: 280 15:45:21 -737.965253 0.156614 BFGS: 281 15:45:21 -737.988542 0.150772 BFGS: 282 15:45:21 -738.010949 0.144931 BFGS: 283 15:45:22 -738.032474 0.139092 BFGS: 284 15:45:22 -738.053116 0.133252 BFGS: 285 15:45:22 -738.072875 0.127414 BFGS: 286 15:45:22 -738.091752 0.121575 BFGS: 287 15:45:22 -738.109747 0.115735 BFGS: 288 15:45:22 -738.126858 0.109895 BFGS: 289 15:45:22 -738.143086 0.104053 BFGS: 290 15:45:23 -738.158431 0.098209 BFGS: 291 15:45:23 -738.172891 0.092363 BFGS: 292 15:45:23 -738.186468 0.086515 BFGS: 293 15:45:23 -738.199159 0.080664 BFGS: 294 15:45:23 -738.210965 0.074810 BFGS: 295 15:45:23 -738.221884 0.068952 BFGS: 296 15:45:24 -738.231917 0.063090 BFGS: 297 15:45:24 -738.241062 0.057224 BFGS: 298 15:45:24 -738.249318 0.051353 BFGS: 299 15:45:25 -738.256685 0.045476 BFGS: 300 15:45:25 -738.263161 0.039595 BFGS: 301 15:45:25 -738.268746 0.033708 BFGS: 302 15:45:25 -738.273438 0.027814 BFGS: 303 15:45:26 -738.277237 0.021915 BFGS: 304 15:45:26 -738.280140 0.016008 BFGS: 305 15:45:26 -738.282146 0.010095 BFGS: 306 15:45:26 -738.283254 0.004176 BFGS: 307 15:45:27 -738.283495 0.001310 BFGS: 308 15:45:27 -738.283497 0.001233 BFGS: 309 15:45:27 -738.283506 0.000401 BFGS: 310 15:45:27 -738.283506 0.000379 BFGS: 311 15:45:27 -738.283507 0.000148 BFGS: 312 15:45:27 -738.283507 0.000112 BFGS: 313 15:45:27 -738.283507 0.000057 BFGS: 314 15:45:28 -738.283507 0.000036 BFGS: 315 15:45:28 -738.283507 0.000009 BFGS: 316 15:45:28 -738.283507 0.000003 BFGS: 317 15:45:28 -738.283507 0.000000 BFGS: 318 15:45:28 -738.283507 0.000000 BFGS: 319 15:45:29 -738.283507 0.000000 Minimization converged after 319 steps. Maximum force component: 4.6011962957174437e-10 eV/Angstrom Maximum stress component: 3.155317037713786e-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 = [[1.70404879e-32 6.77944857e-32 3.14188472e-32] [2.54862913e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.01088053e-32] [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] [3.41634460e-01 3.41634460e-01 3.41634460e-01] [6.58365540e-01 1.58365540e-01 8.41634460e-01] [1.58365540e-01 8.41634460e-01 6.58365540e-01] [8.41634460e-01 6.58365540e-01 1.58365540e-01] [9.16344602e-02 5.91634460e-01 4.08365540e-01] [9.08365540e-01 9.08365540e-01 9.08365540e-01] [5.91634460e-01 4.08365540e-01 9.16344602e-02] [4.08365540e-01 9.16344602e-02 5.91634460e-01] [5.91634460e-01 9.16344602e-02 4.08365540e-01] [9.16344602e-02 4.08365540e-01 5.91634460e-01] [4.08365540e-01 5.91634460e-01 9.16344602e-02] [1.58365540e-01 6.58365540e-01 8.41634460e-01] [6.58365540e-01 8.41634460e-01 1.58365540e-01] [8.41634460e-01 1.58365540e-01 6.58365540e-01] [3.41634460e-01 8.41634460e-01 8.41634460e-01] [6.58365540e-01 6.58365540e-01 3.41634460e-01] [1.58365540e-01 3.41634460e-01 1.58365540e-01] [9.16344602e-02 9.16344602e-02 9.08365540e-01] [9.08365540e-01 4.08365540e-01 4.08365540e-01] [5.91634460e-01 9.08365540e-01 5.91634460e-01] [5.91634460e-01 5.91634460e-01 9.08365540e-01] [9.16344602e-02 9.08365540e-01 9.16344602e-02] [1.58365540e-01 1.58365540e-01 3.41634460e-01] [6.58365540e-01 3.41634460e-01 6.58365540e-01] [8.41634460e-01 3.41634460e-01 8.41634460e-01] [3.41634460e-01 6.58365540e-01 6.58365540e-01] [4.08365540e-01 9.08365540e-01 4.08365540e-01] [9.08365540e-01 9.16344602e-02 9.16344602e-02] [9.08365540e-01 5.91634460e-01 5.91634460e-01] [3.41634460e-01 1.58365540e-01 1.58365540e-01] [8.41634460e-01 8.41634460e-01 3.41634460e-01] [4.08365540e-01 4.08365540e-01 9.08365540e-01] [6.92753762e-01 6.92753762e-01 4.94692464e-01] [3.07246238e-01 8.07246238e-01 9.94692464e-01] [8.07246238e-01 1.92753762e-01 5.05307536e-01] [1.92753762e-01 3.07246238e-01 5.30753599e-03] [4.94692464e-01 6.92753762e-01 6.92753762e-01] [9.94692464e-01 3.07246238e-01 8.07246238e-01] [5.05307536e-01 8.07246238e-01 1.92753762e-01] [5.30753599e-03 1.92753762e-01 3.07246238e-01] [6.92753762e-01 4.94692464e-01 6.92753762e-01] [8.07246238e-01 9.94692464e-01 3.07246238e-01] [1.92753762e-01 5.05307536e-01 8.07246238e-01] [3.07246238e-01 5.30753599e-03 1.92753762e-01] [4.42753762e-01 9.42753762e-01 2.55307536e-01] [5.57246238e-01 5.57246238e-01 7.55307536e-01] [9.42753762e-01 5.72462384e-02 2.44692464e-01] [5.72462384e-02 4.42753762e-01 7.44692464e-01] [4.42753762e-01 7.44692464e-01 5.72462384e-02] [5.72462384e-02 2.44692464e-01 9.42753762e-01] [5.57246238e-01 7.55307536e-01 5.57246238e-01] [9.42753762e-01 2.55307536e-01 4.42753762e-01] [2.44692464e-01 9.42753762e-01 5.72462384e-02] [7.44692464e-01 5.72462384e-02 4.42753762e-01] [2.55307536e-01 4.42753762e-01 9.42753762e-01] [7.55307536e-01 5.57246238e-01 5.57246238e-01] [9.42753762e-01 4.42753762e-01 2.55307536e-01] [4.42753762e-01 5.72462384e-02 7.44692464e-01] [5.72462384e-02 9.42753762e-01 2.44692464e-01] [2.55307536e-01 9.42753762e-01 4.42753762e-01] [7.44692464e-01 4.42753762e-01 5.72462384e-02] [2.44692464e-01 5.72462384e-02 9.42753762e-01] [4.42753762e-01 2.55307536e-01 9.42753762e-01] [5.72462384e-02 7.44692464e-01 4.42753762e-01] [9.42753762e-01 2.44692464e-01 5.72462384e-02] [8.07246238e-01 3.07246238e-01 9.94692464e-01] [3.07246238e-01 1.92753762e-01 5.30753599e-03] [1.92753762e-01 8.07246238e-01 5.05307536e-01] [8.07246238e-01 5.05307536e-01 1.92753762e-01] [1.92753762e-01 5.30753599e-03 3.07246238e-01] [3.07246238e-01 9.94692464e-01 8.07246238e-01] [5.30753599e-03 3.07246238e-01 1.92753762e-01] [5.05307536e-01 1.92753762e-01 8.07246238e-01] [9.94692464e-01 8.07246238e-01 3.07246238e-01] [6.92753762e-01 1.92753762e-01 9.94692464e-01] [3.07246238e-01 3.07246238e-01 4.94692464e-01] [8.07246238e-01 6.92753762e-01 5.30753599e-03] [4.94692464e-01 1.92753762e-01 1.92753762e-01] [5.05307536e-01 3.07246238e-01 6.92753762e-01] [5.30753599e-03 6.92753762e-01 8.07246238e-01] [6.92753762e-01 9.94692464e-01 1.92753762e-01] [8.07246238e-01 4.94692464e-01 8.07246238e-01] [3.07246238e-01 5.05307536e-01 6.92753762e-01] [4.42753762e-01 4.42753762e-01 7.55307536e-01] [5.57246238e-01 5.72462384e-02 2.55307536e-01] [9.42753762e-01 5.57246238e-01 7.44692464e-01] [4.42753762e-01 2.44692464e-01 5.57246238e-01] [5.57246238e-01 2.55307536e-01 5.72462384e-02] [9.42753762e-01 7.55307536e-01 9.42753762e-01] [2.44692464e-01 4.42753762e-01 5.57246238e-01] [7.44692464e-01 5.57246238e-01 9.42753762e-01] [7.55307536e-01 5.72462384e-02 5.72462384e-02] [9.42753762e-01 9.42753762e-01 7.55307536e-01] [4.42753762e-01 5.57246238e-01 2.44692464e-01] [7.44692464e-01 9.42753762e-01 5.57246238e-01] [2.44692464e-01 5.57246238e-01 4.42753762e-01] [4.42753762e-01 7.55307536e-01 4.42753762e-01] [9.42753762e-01 7.44692464e-01 5.57246238e-01] [8.07246238e-01 8.07246238e-01 4.94692464e-01] [3.07246238e-01 6.92753762e-01 5.05307536e-01] [8.07246238e-01 5.30753599e-03 6.92753762e-01] [3.07246238e-01 4.94692464e-01 3.07246238e-01] [5.30753599e-03 8.07246238e-01 6.92753762e-01] [5.05307536e-01 6.92753762e-01 3.07246238e-01] [1.92753762e-01 6.92753762e-01 9.94692464e-01] [6.92753762e-01 3.07246238e-01 5.05307536e-01] [9.94692464e-01 6.92753762e-01 1.92753762e-01] [4.94692464e-01 3.07246238e-01 3.07246238e-01] [1.92753762e-01 4.94692464e-01 1.92753762e-01] [6.92753762e-01 5.05307536e-01 3.07246238e-01] [5.72462384e-02 5.57246238e-01 2.55307536e-01] [5.57246238e-01 4.42753762e-01 2.44692464e-01] [5.57246238e-01 2.44692464e-01 4.42753762e-01] [5.72462384e-02 7.55307536e-01 5.72462384e-02] [7.55307536e-01 4.42753762e-01 4.42753762e-01] [2.55307536e-01 5.57246238e-01 5.72462384e-02] [5.57246238e-01 9.42753762e-01 7.44692464e-01] [7.55307536e-01 9.42753762e-01 9.42753762e-01] [5.57246238e-01 7.44692464e-01 9.42753762e-01] [6.92753762e-01 8.07246238e-01 5.30753599e-03] [6.92753762e-01 5.30753599e-03 8.07246238e-01] [4.94692464e-01 8.07246238e-01 8.07246238e-01] [1.92753762e-01 1.92753762e-01 4.94692464e-01] [9.94692464e-01 1.92753762e-01 6.92753762e-01] [1.92753762e-01 9.94692464e-01 6.92753762e-01] [5.72462384e-02 5.72462384e-02 7.55307536e-01] [5.72462384e-02 2.55307536e-01 5.57246238e-01] [2.55307536e-01 5.72462384e-02 5.57246238e-01]] cellpar = Cell([[17.151898945653404, -4.7708325350223875e-32, -8.328016266758901e-32], [-2.4246754406421227e-31, 17.151898945653404, 6.038036727431127e-18], [-5.955301116753971e-32, 6.038036727431221e-18, 17.151898945653404]]) forces = [[ 2.11413477e-31 7.04711590e-32 -1.40942318e-31] [-1.76177898e-31 1.76177898e-31 -3.52355795e-32] [ 1.40942318e-31 2.29031267e-31 1.05706739e-31] [-1.76177898e-31 4.90042093e-64 8.55422715e-64] [-2.11413477e-31 2.11413477e-31 -2.46649057e-31] [ 1.76177898e-32 -1.05706739e-31 -7.04711590e-32] [ 7.04711590e-32 -1.76177898e-31 -3.52355795e-31] [-2.11413477e-31 -4.18422507e-31 -1.47298586e-49] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10]] stress = [-3.15531704e-12 -3.15531704e-12 -3.15531704e-12 -2.61149391e-28 5.58643536e-35 -5.16724046e-51] energy per atom = -5.428555199450288 =============================================== 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