element(s): ['Br', 'F', 'K'] AFLOW prototype label: AB4C_tI24_140_b_l_c Parameter names: ['a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0811', '2.0696913', '0.15099867', '0.12484525'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'K'] representative atom coordinates = [[0. 0.5 0.25 ] [0.15099867 0.65099867 0.12484525] [0. 0. 0. ]] spacegroup = 140 cell = [[6.0811, 0, 0], [0, 6.0811, 0], [0, 0, 12.586]] ========================================= Step Time Energy fmax BFGS: 0 13:06:11 102.797243 22.133658 BFGS: 1 13:06:12 85.506228 19.793516 BFGS: 2 13:06:12 69.941561 17.625310 BFGS: 3 13:06:12 55.982506 15.596981 BFGS: 4 13:06:12 45.197882 13.953866 BFGS: 5 13:06:13 36.958440 12.637805 BFGS: 6 13:06:13 30.491306 11.559190 BFGS: 7 13:06:13 25.286402 10.657969 BFGS: 8 13:06:14 21.000028 9.892658 BFGS: 9 13:06:14 17.394883 9.238012 BFGS: 10 13:06:14 14.301926 8.951326 BFGS: 11 13:06:14 11.608449 8.755163 BFGS: 12 13:06:15 9.228834 8.570317 BFGS: 13 13:06:15 7.099789 8.394759 BFGS: 14 13:06:16 5.174095 8.226492 BFGS: 15 13:06:16 3.415765 8.064283 BFGS: 16 13:06:16 1.797073 7.907255 BFGS: 17 13:06:17 0.296386 7.754781 BFGS: 18 13:06:17 -1.103380 7.606407 BFGS: 19 13:06:17 -2.415871 7.461802 BFGS: 20 13:06:18 -3.652103 7.320718 BFGS: 21 13:06:18 -4.821042 7.182488 BFGS: 22 13:06:19 -5.930195 7.047895 BFGS: 23 13:06:20 -6.985950 6.915496 BFGS: 24 13:06:20 -7.993960 6.786902 BFGS: 25 13:06:20 -8.958299 6.663897 BFGS: 26 13:06:21 -9.886006 6.539559 BFGS: 27 13:06:21 -10.776287 6.418323 BFGS: 28 13:06:22 -11.632051 6.311456 BFGS: 29 13:06:22 -12.455733 6.195526 BFGS: 30 13:06:22 -13.249848 6.083460 BFGS: 31 13:06:23 -14.015796 5.973479 BFGS: 32 13:06:23 -14.754853 5.866311 BFGS: 33 13:06:23 -15.468559 5.761907 BFGS: 34 13:06:24 -16.158304 5.660216 BFGS: 35 13:06:24 -16.825350 5.561182 BFGS: 36 13:06:24 -17.470851 5.464760 BFGS: 37 13:06:25 -18.095867 5.370891 BFGS: 38 13:06:25 -18.701374 5.279519 BFGS: 39 13:06:26 -19.288276 5.190586 BFGS: 40 13:06:26 -19.857413 5.104034 BFGS: 41 13:06:27 -20.409566 5.019086 BFGS: 42 13:06:27 -20.946219 4.947415 BFGS: 43 13:06:27 -21.467194 4.867300 BFGS: 44 13:06:28 -21.973231 4.789343 BFGS: 45 13:06:28 -22.465012 4.715819 BFGS: 46 13:06:29 -22.942906 4.641768 BFGS: 47 13:06:29 -23.407689 4.571799 BFGS: 48 13:06:29 -23.859725 4.501584 BFGS: 49 13:06:30 -24.299569 4.433221 BFGS: 50 13:06:30 -24.727685 4.366649 BFGS: 51 13:06:31 -25.144515 4.301808 BFGS: 52 13:06:31 -25.550477 4.238641 BFGS: 53 13:06:31 -25.945973 4.177094 BFGS: 54 13:06:31 -26.331385 4.117099 BFGS: 55 13:06:32 -26.707077 4.058623 BFGS: 56 13:06:32 -27.073397 4.001604 BFGS: 57 13:06:32 -27.430676 3.945990 BFGS: 58 13:06:33 -27.779235 3.891733 BFGS: 59 13:06:33 -28.119412 3.840065 BFGS: 60 13:06:33 -28.451433 3.788272 BFGS: 61 13:06:34 -28.775608 3.737703 BFGS: 62 13:06:34 -29.092204 3.688313 BFGS: 63 13:06:34 -29.401476 3.640063 BFGS: 64 13:06:35 -29.703668 3.592913 BFGS: 65 13:06:35 -29.999015 3.546823 BFGS: 66 13:06:36 -30.287743 3.501758 BFGS: 67 13:06:36 -30.570067 3.457683 BFGS: 68 13:06:36 -30.846194 3.414565 BFGS: 69 13:06:37 -31.116324 3.372372 BFGS: 70 13:06:37 -31.380648 3.331073 BFGS: 71 13:06:37 -31.639351 3.290642 BFGS: 72 13:06:38 -31.892609 3.251049 BFGS: 73 13:06:38 -32.140593 3.212269 BFGS: 74 13:06:38 -32.383467 3.174278 BFGS: 75 13:06:39 -32.621388 3.137051 BFGS: 76 13:06:39 -32.854508 3.100567 BFGS: 77 13:06:39 -33.082974 3.064805 BFGS: 78 13:06:40 -33.306928 3.029743 BFGS: 79 13:06:40 -33.526505 2.995363 BFGS: 80 13:06:40 -33.741837 2.961647 BFGS: 81 13:06:41 -33.953050 2.928577 BFGS: 82 13:06:41 -34.160267 2.896135 BFGS: 83 13:06:42 -34.363606 2.864307 BFGS: 84 13:06:42 -34.563182 2.833077 BFGS: 85 13:06:42 -34.759104 2.802429 BFGS: 86 13:06:43 -34.951480 2.772350 BFGS: 87 13:06:43 -35.140412 2.742827 BFGS: 88 13:06:43 -35.326018 2.717780 BFGS: 89 13:06:43 -35.508708 2.691764 BFGS: 90 13:06:44 -35.688203 2.663831 BFGS: 91 13:06:44 -35.864601 2.636352 BFGS: 92 13:06:44 -36.037994 2.609324 BFGS: 93 13:06:44 -36.208472 2.582744 BFGS: 94 13:06:45 -36.376120 2.556606 BFGS: 95 13:06:45 -36.541021 2.530905 BFGS: 96 13:06:45 -36.703254 2.505637 BFGS: 97 13:06:45 -36.862896 2.480793 BFGS: 98 13:06:45 -37.020019 2.456368 BFGS: 99 13:06:46 -37.174696 2.432353 BFGS: 100 13:06:46 -37.326995 2.408742 BFGS: 101 13:06:46 -37.476982 2.385525 BFGS: 102 13:06:46 -37.624721 2.362695 BFGS: 103 13:06:47 -37.770275 2.340243 BFGS: 104 13:06:47 -37.913703 2.318160 BFGS: 105 13:06:47 -38.055063 2.296438 BFGS: 106 13:06:47 -38.194411 2.275068 BFGS: 107 13:06:47 -38.331800 2.254039 BFGS: 108 13:06:48 -38.467283 2.233344 BFGS: 109 13:06:48 -38.600911 2.212973 BFGS: 110 13:06:48 -38.732732 2.192917 BFGS: 111 13:06:48 -38.862792 2.173165 BFGS: 112 13:06:48 -38.991139 2.153710 BFGS: 113 13:06:49 -39.117813 2.134498 BFGS: 114 13:06:49 -39.242858 2.115610 BFGS: 115 13:06:49 -39.366316 2.096989 BFGS: 116 13:06:49 -39.488226 2.078627 BFGS: 117 13:06:49 -39.608625 2.060514 BFGS: 118 13:06:50 -39.727551 2.042678 BFGS: 119 13:06:50 -39.845340 2.031811 BFGS: 120 13:06:50 -39.962003 2.014034 BFGS: 121 13:06:50 -40.077237 1.996368 BFGS: 122 13:06:50 -40.191073 1.979011 BFGS: 123 13:06:51 -40.303553 1.961855 BFGS: 124 13:06:51 -40.414709 1.944857 BFGS: 125 13:06:51 -40.524572 1.928086 BFGS: 126 13:06:51 -40.633174 1.911497 BFGS: 127 13:06:51 -40.740544 1.895085 BFGS: 128 13:06:51 -40.846710 1.878842 BFGS: 129 13:06:52 -40.951697 1.862758 BFGS: 130 13:06:52 -41.055530 1.846829 BFGS: 131 13:06:52 -41.158234 1.831054 BFGS: 132 13:06:52 -41.259832 1.815422 BFGS: 133 13:06:52 -41.360345 1.799925 BFGS: 134 13:06:52 -41.459795 1.784559 BFGS: 135 13:06:52 -41.558202 1.769315 BFGS: 136 13:06:52 -41.655584 1.754187 BFGS: 137 13:06:52 -41.751960 1.739171 BFGS: 138 13:06:53 -41.847347 1.724259 BFGS: 139 13:06:53 -41.941762 1.709447 BFGS: 140 13:06:53 -42.035220 1.694692 BFGS: 141 13:06:53 -42.127735 1.680064 BFGS: 142 13:06:53 -42.219323 1.665520 BFGS: 143 13:06:53 -42.310043 1.661211 BFGS: 144 13:06:53 -42.400374 1.646659 BFGS: 145 13:06:53 -42.489797 1.632162 BFGS: 146 13:06:53 -42.578326 1.617718 BFGS: 147 13:06:53 -42.665972 1.603326 BFGS: 148 13:06:53 -42.752749 1.588985 BFGS: 149 13:06:53 -42.838666 1.574695 BFGS: 150 13:06:53 -42.923736 1.560453 BFGS: 151 13:06:54 -43.007968 1.546258 BFGS: 152 13:06:54 -43.091373 1.532109 BFGS: 153 13:06:54 -43.173959 1.518005 BFGS: 154 13:06:54 -43.255736 1.503945 BFGS: 155 13:06:54 -43.336713 1.489928 BFGS: 156 13:06:54 -43.416897 1.475951 BFGS: 157 13:06:54 -43.496297 1.462016 BFGS: 158 13:06:54 -43.574920 1.448120 BFGS: 159 13:06:54 -43.652774 1.434263 BFGS: 160 13:06:54 -43.729865 1.420444 BFGS: 161 13:06:54 -43.806201 1.406663 BFGS: 162 13:06:55 -43.881788 1.392919 BFGS: 163 13:06:55 -43.956631 1.379212 BFGS: 164 13:06:55 -44.030738 1.365541 BFGS: 165 13:06:55 -44.104115 1.351908 BFGS: 166 13:06:55 -44.176766 1.338310 BFGS: 167 13:06:55 -44.248697 1.324750 BFGS: 168 13:06:55 -44.319914 1.311226 BFGS: 169 13:06:55 -44.390422 1.297739 BFGS: 170 13:06:55 -44.460227 1.284289 BFGS: 171 13:06:55 -44.529332 1.270877 BFGS: 172 13:06:55 -44.597743 1.257503 BFGS: 173 13:06:55 -44.665464 1.244168 BFGS: 174 13:06:55 -44.732500 1.230867 BFGS: 175 13:06:55 -44.798855 1.217611 BFGS: 176 13:06:56 -44.864534 1.204395 BFGS: 177 13:06:56 -44.929541 1.191221 BFGS: 178 13:06:56 -44.993881 1.178088 BFGS: 179 13:06:56 -45.057557 1.164998 BFGS: 180 13:06:56 -45.120573 1.151952 BFGS: 181 13:06:56 -45.182933 1.138950 BFGS: 182 13:06:56 -45.244642 1.125993 BFGS: 183 13:06:56 -45.305702 1.113083 BFGS: 184 13:06:56 -45.366118 1.100219 BFGS: 185 13:06:56 -45.425894 1.087403 BFGS: 186 13:06:56 -45.485033 1.074637 BFGS: 187 13:06:56 -45.543538 1.061938 BFGS: 188 13:06:56 -45.601554 1.053325 BFGS: 189 13:06:57 -45.659041 1.040561 BFGS: 190 13:06:57 -45.715884 1.027832 BFGS: 191 13:06:57 -45.772087 1.015145 BFGS: 192 13:06:57 -45.827657 1.002503 BFGS: 193 13:06:57 -45.882597 0.989911 BFGS: 194 13:06:57 -45.936912 0.977373 BFGS: 195 13:06:57 -45.990608 0.964892 BFGS: 196 13:06:57 -46.043688 0.952470 BFGS: 197 13:06:57 -46.096157 0.940110 BFGS: 198 13:06:57 -46.148018 0.927814 BFGS: 199 13:06:57 -46.199276 0.915583 BFGS: 200 13:06:57 -46.249934 0.903418 BFGS: 201 13:06:57 -46.299996 0.891321 BFGS: 202 13:06:57 -46.349467 0.879292 BFGS: 203 13:06:58 -46.398348 0.867333 BFGS: 204 13:06:58 -46.446645 0.855444 BFGS: 205 13:06:58 -46.494359 0.843626 BFGS: 206 13:06:58 -46.541496 0.831879 BFGS: 207 13:06:58 -46.588057 0.820203 BFGS: 208 13:06:58 -46.634047 0.808597 BFGS: 209 13:06:58 -46.679467 0.797056 BFGS: 210 13:06:58 -46.724322 0.785597 BFGS: 211 13:06:58 -46.768613 0.774209 BFGS: 212 13:06:58 -46.812346 0.762894 BFGS: 213 13:06:58 -46.855521 0.751651 BFGS: 214 13:06:58 -46.898143 0.740481 BFGS: 215 13:06:58 -46.940214 0.729383 BFGS: 216 13:06:59 -46.981736 0.718358 BFGS: 217 13:06:59 -47.022713 0.707405 BFGS: 218 13:06:59 -47.063147 0.696524 BFGS: 219 13:06:59 -47.103041 0.685715 BFGS: 220 13:06:59 -47.142398 0.674979 BFGS: 221 13:06:59 -47.181219 0.664314 BFGS: 222 13:06:59 -47.219508 0.653720 BFGS: 223 13:06:59 -47.257267 0.643199 BFGS: 224 13:06:59 -47.294499 0.632748 BFGS: 225 13:06:59 -47.331205 0.622369 BFGS: 226 13:06:59 -47.367464 0.618350 BFGS: 227 13:06:59 -47.403372 0.607810 BFGS: 228 13:06:59 -47.438745 0.596548 BFGS: 229 13:06:59 -47.473774 0.593059 BFGS: 230 13:07:00 -47.508300 0.582221 BFGS: 231 13:07:00 -47.542298 0.571519 BFGS: 232 13:07:00 -47.575771 0.560950 BFGS: 233 13:07:00 -47.608721 0.550508 BFGS: 234 13:07:00 -47.641150 0.540184 BFGS: 235 13:07:00 -47.673063 0.529975 BFGS: 236 13:07:00 -47.704460 0.519874 BFGS: 237 13:07:00 -47.735345 0.509877 BFGS: 238 13:07:00 -47.765719 0.499980 BFGS: 239 13:07:00 -47.795586 0.490179 BFGS: 240 13:07:00 -47.824947 0.480473 BFGS: 241 13:07:00 -47.853806 0.470857 BFGS: 242 13:07:00 -47.882164 0.461318 BFGS: 243 13:07:00 -47.910037 0.452753 BFGS: 244 13:07:01 -47.937427 0.443262 BFGS: 245 13:07:01 -47.964322 0.433955 BFGS: 246 13:07:01 -47.990726 0.424730 BFGS: 247 13:07:01 -48.016639 0.415586 BFGS: 248 13:07:01 -48.042064 0.406521 BFGS: 249 13:07:01 -48.067003 0.397533 BFGS: 250 13:07:01 -48.091459 0.388622 BFGS: 251 13:07:01 -48.115433 0.379786 BFGS: 252 13:07:01 -48.138927 0.371024 BFGS: 253 13:07:01 -48.161945 0.362336 BFGS: 254 13:07:01 -48.184486 0.353719 BFGS: 255 13:07:01 -48.206555 0.345174 BFGS: 256 13:07:01 -48.228151 0.336698 BFGS: 257 13:07:01 -48.249279 0.328293 BFGS: 258 13:07:02 -48.269938 0.319955 BFGS: 259 13:07:02 -48.290132 0.313293 BFGS: 260 13:07:02 -48.309861 0.308943 BFGS: 261 13:07:02 -48.329129 0.304528 BFGS: 262 13:07:02 -48.347936 0.300049 BFGS: 263 13:07:02 -48.366284 0.295506 BFGS: 264 13:07:02 -48.384175 0.290900 BFGS: 265 13:07:02 -48.401610 0.286231 BFGS: 266 13:07:02 -48.418592 0.281499 BFGS: 267 13:07:02 -48.435122 0.276705 BFGS: 268 13:07:02 -48.451201 0.271849 BFGS: 269 13:07:02 -48.466831 0.266930 BFGS: 270 13:07:02 -48.482013 0.261950 BFGS: 271 13:07:02 -48.496749 0.256908 BFGS: 272 13:07:03 -48.511041 0.251804 BFGS: 273 13:07:03 -48.524889 0.246638 BFGS: 274 13:07:03 -48.538296 0.241412 BFGS: 275 13:07:03 -48.551262 0.236123 BFGS: 276 13:07:03 -48.563789 0.230773 BFGS: 277 13:07:03 -48.575878 0.225361 BFGS: 278 13:07:03 -48.587530 0.219887 BFGS: 279 13:07:03 -48.598747 0.214351 BFGS: 280 13:07:03 -48.609530 0.208752 BFGS: 281 13:07:03 -48.619880 0.203090 BFGS: 282 13:07:03 -48.629798 0.197365 BFGS: 283 13:07:03 -48.639285 0.191576 BFGS: 284 13:07:03 -48.648343 0.185721 BFGS: 285 13:07:04 -48.656972 0.179802 BFGS: 286 13:07:04 -48.665173 0.173816 BFGS: 287 13:07:04 -48.672948 0.167762 BFGS: 288 13:07:04 -48.680296 0.161639 BFGS: 289 13:07:04 -48.687220 0.155445 BFGS: 290 13:07:04 -48.693720 0.149179 BFGS: 291 13:07:04 -48.699797 0.142838 BFGS: 292 13:07:04 -48.705451 0.136421 BFGS: 293 13:07:04 -48.710683 0.129922 BFGS: 294 13:07:04 -48.715494 0.123340 BFGS: 295 13:07:04 -48.719884 0.116670 BFGS: 296 13:07:04 -48.723855 0.109905 BFGS: 297 13:07:04 -48.727406 0.103039 BFGS: 298 13:07:04 -48.730539 0.096063 BFGS: 299 13:07:05 -48.733254 0.088965 BFGS: 300 13:07:05 -48.735552 0.081729 BFGS: 301 13:07:05 -48.737435 0.074331 BFGS: 302 13:07:05 -48.738905 0.066734 BFGS: 303 13:07:05 -48.739969 0.058873 BFGS: 304 13:07:05 -48.740642 0.050611 BFGS: 305 13:07:05 -48.740964 0.042767 BFGS: 306 13:07:05 -48.741156 0.039551 BFGS: 307 13:07:05 -48.742203 0.029692 BFGS: 308 13:07:05 -48.743875 0.024998 BFGS: 309 13:07:05 -48.746539 0.019722 BFGS: 310 13:07:05 -48.747813 0.020926 BFGS: 311 13:07:05 -48.748734 0.022544 BFGS: 312 13:07:05 -48.749366 0.022333 BFGS: 313 13:07:06 -48.749718 0.021253 BFGS: 314 13:07:06 -48.749827 0.020452 BFGS: 315 13:07:06 -48.749933 0.022296 BFGS: 316 13:07:06 -48.750301 0.029196 BFGS: 317 13:07:06 -48.750912 0.044158 BFGS: 318 13:07:06 -48.752029 0.071671 BFGS: 319 13:07:06 -48.753648 0.099861 BFGS: 320 13:07:06 -48.755562 0.114315 BFGS: 321 13:07:06 -48.757810 0.115752 BFGS: 322 13:07:06 -48.760723 0.104742 BFGS: 323 13:07:06 -48.764441 0.071127 BFGS: 324 13:07:06 -48.766304 0.023734 BFGS: 325 13:07:06 -48.766753 0.010981 BFGS: 326 13:07:06 -48.767010 0.001308 BFGS: 327 13:07:07 -48.767013 0.000521 BFGS: 328 13:07:07 -48.767013 0.000110 BFGS: 329 13:07:07 -48.767013 0.000045 BFGS: 330 13:07:07 -48.767013 0.000000 BFGS: 331 13:07:07 -48.767013 0.000000 Minimization converged after 331 steps. Maximum force component: 2.006003019544726e-09 eV/Angstrom Maximum stress component: 1.792943322795845e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'K', 'K', 'K', 'K'] basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [2.24202050e-33 5.00000000e-01 7.50000000e-01] [2.50000001e-01 7.50000001e-01 7.13806260e-02] [7.49999999e-01 2.49999999e-01 7.13806260e-02] [2.49999999e-01 2.50000001e-01 7.13806260e-02] [7.50000001e-01 7.49999999e-01 7.13806260e-02] [7.49999999e-01 7.50000001e-01 4.28619374e-01] [2.50000001e-01 2.49999999e-01 4.28619374e-01] [7.50000001e-01 2.50000001e-01 4.28619374e-01] [2.49999999e-01 7.49999999e-01 4.28619374e-01] [7.50000001e-01 2.50000001e-01 5.71380626e-01] [2.49999999e-01 7.49999999e-01 5.71380626e-01] [7.49999999e-01 7.50000001e-01 5.71380626e-01] [2.50000001e-01 2.49999999e-01 5.71380626e-01] [2.49999999e-01 2.50000001e-01 9.28619374e-01] [7.50000001e-01 7.49999999e-01 9.28619374e-01] [2.50000001e-01 7.50000001e-01 9.28619374e-01] [7.49999999e-01 2.49999999e-01 9.28619374e-01] [1.79173196e-68 1.00000000e+00 2.67007971e-49] [2.82039983e-47 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.60749099e-33]] cellpar = Cell([[6.210537450160648, 1.3062935891761904e-35, 7.82406632704633e-31], [-4.382814958992475e-36, 6.2105374501606025, 4.2783730283253175e-16], [1.4125126592983245e-30, 1.211757652824937e-15, 20.50059446558797]]) forces = [[-1.74105627e-62 -1.49360662e-47 -2.52689336e-31] [-3.82753921e-32 5.74130882e-32 2.52689336e-31] [-8.70526786e-63 -1.91376961e-32 -1.26344668e-31] [ 3.82753921e-32 3.82753921e-32 1.26344668e-31] [-4.64778758e-10 -4.64778758e-10 2.00600302e-09] [ 4.64778758e-10 4.64778758e-10 2.00600302e-09] [ 4.64778758e-10 -4.64778758e-10 2.00600302e-09] [-4.64778758e-10 4.64778758e-10 2.00600302e-09] [ 4.64778758e-10 -4.64778758e-10 -2.00600302e-09] [-4.64778758e-10 4.64778758e-10 -2.00600302e-09] [-4.64778758e-10 -4.64778758e-10 -2.00600302e-09] [ 4.64778758e-10 4.64778758e-10 -2.00600302e-09] [-4.64778758e-10 -4.64778758e-10 2.00600302e-09] [ 4.64778758e-10 4.64778758e-10 2.00600302e-09] [ 4.64778758e-10 -4.64778758e-10 2.00600302e-09] [-4.64778758e-10 4.64778758e-10 2.00600302e-09] [ 4.64778758e-10 -4.64778758e-10 -2.00600302e-09] [-4.64778758e-10 4.64778758e-10 -2.00600302e-09] [-4.64778758e-10 -4.64778758e-10 -2.00600302e-09] [ 4.64778758e-10 4.64778758e-10 -2.00600302e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.79294332e-10 1.79294332e-10 1.17907227e-10 -3.61503404e-26 3.87244178e-34 -9.89235978e-50] energy per atom = -2.031958880756013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4C_tI24_140_b_l_c, while relaxed is AB4C_tP6_123_a_i_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.