element(s): ['Cl', 'O'] AFLOW prototype label: AB2_oP24_61_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6911', '1.9208237', '1.2473863', '0.17104973', '0.60893478', '0.49084799', '0.093089431', '0.70628311', '0.35935761', '0.20684345', '0.48461288', '0.40496888'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O', 'O'] representative atom coordinates = [[0.17104973 0.60893478 0.49084799] [0.09308943 0.70628311 0.35935761] [0.20684345 0.48461288 0.40496888]] spacegroup = 61 cell = [[5.6911, 0, 0], [0, 10.9316, 0], [0, 0, 7.099]] ========================================= Step Time Energy fmax BFGS: 0 13:30:03 101.680413 13.471823 BFGS: 1 13:30:03 86.739230 11.735032 BFGS: 2 13:30:03 74.688104 10.234832 BFGS: 3 13:30:03 65.057533 8.948469 BFGS: 4 13:30:03 57.183915 7.805123 BFGS: 5 13:30:03 50.642572 6.762671 BFGS: 6 13:30:04 45.151646 5.796133 BFGS: 7 13:30:04 40.951370 4.981449 BFGS: 8 13:30:04 37.721170 4.299400 BFGS: 9 13:30:04 35.175279 3.753022 BFGS: 10 13:30:04 33.122278 3.655176 BFGS: 11 13:30:04 31.429989 3.585735 BFGS: 12 13:30:04 30.005179 3.518294 BFGS: 13 13:30:04 28.781073 3.452278 BFGS: 14 13:30:04 27.709295 3.387292 BFGS: 15 13:30:04 26.754470 3.323087 BFGS: 16 13:30:04 25.890529 3.259520 BFGS: 17 13:30:04 25.098127 3.196527 BFGS: 18 13:30:04 24.362812 3.134103 BFGS: 19 13:30:04 23.673725 3.072281 BFGS: 20 13:30:04 23.022661 3.011120 BFGS: 21 13:30:04 22.403389 2.950692 BFGS: 22 13:30:04 21.811154 2.891081 BFGS: 23 13:30:04 21.242324 2.832372 BFGS: 24 13:30:04 20.694110 2.774652 BFGS: 25 13:30:04 20.164376 2.718003 BFGS: 26 13:30:04 19.651484 2.662502 BFGS: 27 13:30:04 19.154182 2.608222 BFGS: 28 13:30:04 18.671517 2.555225 BFGS: 29 13:30:04 18.202763 2.503570 BFGS: 30 13:30:04 17.747372 2.453304 BFGS: 31 13:30:04 17.304929 2.404467 BFGS: 32 13:30:04 16.875114 2.357088 BFGS: 33 13:30:04 16.457681 2.311191 BFGS: 34 13:30:04 16.052424 2.266787 BFGS: 35 13:30:04 15.659166 2.223881 BFGS: 36 13:30:04 15.277743 2.182468 BFGS: 37 13:30:04 14.907983 2.142535 BFGS: 38 13:30:04 14.549706 2.104061 BFGS: 39 13:30:04 14.202711 2.067017 BFGS: 40 13:30:04 13.866771 2.031367 BFGS: 41 13:30:04 13.541631 1.997071 BFGS: 42 13:30:04 13.227008 1.964081 BFGS: 43 13:30:04 12.922589 1.932346 BFGS: 44 13:30:04 12.628034 1.901810 BFGS: 45 13:30:04 12.342980 1.872415 BFGS: 46 13:30:04 12.067043 1.844101 BFGS: 47 13:30:04 11.799824 1.816807 BFGS: 48 13:30:04 11.540915 1.790471 BFGS: 49 13:30:04 11.289900 1.765032 BFGS: 50 13:30:04 11.046365 1.740430 BFGS: 51 13:30:04 10.809898 1.716607 BFGS: 52 13:30:04 10.580096 1.693506 BFGS: 53 13:30:04 10.356568 1.671074 BFGS: 54 13:30:04 10.138938 1.649260 BFGS: 55 13:30:04 9.926847 1.628017 BFGS: 56 13:30:04 9.719953 1.607300 BFGS: 57 13:30:04 9.517939 1.587068 BFGS: 58 13:30:04 9.320506 1.567283 BFGS: 59 13:30:04 9.127376 1.547911 BFGS: 60 13:30:05 8.938294 1.528919 BFGS: 61 13:30:05 8.753025 1.510280 BFGS: 62 13:30:05 8.571355 1.491968 BFGS: 63 13:30:05 8.393088 1.473960 BFGS: 64 13:30:05 8.218046 1.456236 BFGS: 65 13:30:05 8.046071 1.438776 BFGS: 66 13:30:05 7.877016 1.421566 BFGS: 67 13:30:05 7.710754 1.404590 BFGS: 68 13:30:05 7.547167 1.387838 BFGS: 69 13:30:05 7.386153 1.371297 BFGS: 70 13:30:05 7.227618 1.354958 BFGS: 71 13:30:05 7.071480 1.338813 BFGS: 72 13:30:05 6.917665 1.322855 BFGS: 73 13:30:05 6.766109 1.307078 BFGS: 74 13:30:05 6.616753 1.291476 BFGS: 75 13:30:05 6.469544 1.276044 BFGS: 76 13:30:05 6.324438 1.260780 BFGS: 77 13:30:05 6.181393 1.245679 BFGS: 78 13:30:05 6.040371 1.230739 BFGS: 79 13:30:05 5.901340 1.215957 BFGS: 80 13:30:05 5.764270 1.201331 BFGS: 81 13:30:05 5.629133 1.186860 BFGS: 82 13:30:05 5.495904 1.172542 BFGS: 83 13:30:05 5.364561 1.158376 BFGS: 84 13:30:05 5.235082 1.144361 BFGS: 85 13:30:05 5.107446 1.130496 BFGS: 86 13:30:05 4.981637 1.116780 BFGS: 87 13:30:05 4.857634 1.103213 BFGS: 88 13:30:05 4.735421 1.089794 BFGS: 89 13:30:05 4.614981 1.076521 BFGS: 90 13:30:05 4.496297 1.063396 BFGS: 91 13:30:05 4.379353 1.050417 BFGS: 92 13:30:05 4.264134 1.037583 BFGS: 93 13:30:05 4.150622 1.024894 BFGS: 94 13:30:05 4.038802 1.012350 BFGS: 95 13:30:05 3.928658 0.999949 BFGS: 96 13:30:05 3.820174 0.987692 BFGS: 97 13:30:05 3.713333 0.975578 BFGS: 98 13:30:05 3.608118 0.963605 BFGS: 99 13:30:05 3.504514 0.951773 BFGS: 100 13:30:05 3.402502 0.940082 BFGS: 101 13:30:05 3.302066 0.928530 BFGS: 102 13:30:05 3.203189 0.917117 BFGS: 103 13:30:05 3.105853 0.905841 BFGS: 104 13:30:05 3.010040 0.894703 BFGS: 105 13:30:05 2.915732 0.883700 BFGS: 106 13:30:05 2.822912 0.872832 BFGS: 107 13:30:05 2.731561 0.862097 BFGS: 108 13:30:05 2.641661 0.851496 BFGS: 109 13:30:05 2.553194 0.841026 BFGS: 110 13:30:05 2.466141 0.830686 BFGS: 111 13:30:05 2.380482 0.820475 BFGS: 112 13:30:05 2.296201 0.810393 BFGS: 113 13:30:05 2.213277 0.800437 BFGS: 114 13:30:05 2.131693 0.790606 BFGS: 115 13:30:05 2.051429 0.780900 BFGS: 116 13:30:05 1.972466 0.771316 BFGS: 117 13:30:05 1.894786 0.761854 BFGS: 118 13:30:05 1.818370 0.752512 BFGS: 119 13:30:05 1.743199 0.743288 BFGS: 120 13:30:05 1.669255 0.734182 BFGS: 121 13:30:05 1.596519 0.725193 BFGS: 122 13:30:05 1.524972 0.716317 BFGS: 123 13:30:05 1.454596 0.707555 BFGS: 124 13:30:05 1.385373 0.698905 BFGS: 125 13:30:05 1.317284 0.690366 BFGS: 126 13:30:05 1.250312 0.681935 BFGS: 127 13:30:05 1.184438 0.673613 BFGS: 128 13:30:05 1.119644 0.665396 BFGS: 129 13:30:05 1.055914 0.657284 BFGS: 130 13:30:05 0.993228 0.649276 BFGS: 131 13:30:05 0.931571 0.641369 BFGS: 132 13:30:05 0.870925 0.633563 BFGS: 133 13:30:06 0.811273 0.625856 BFGS: 134 13:30:06 0.752598 0.618246 BFGS: 135 13:30:06 0.694883 0.610732 BFGS: 136 13:30:06 0.638112 0.603313 BFGS: 137 13:30:06 0.582270 0.595987 BFGS: 138 13:30:06 0.527339 0.588752 BFGS: 139 13:30:06 0.473304 0.581608 BFGS: 140 13:30:06 0.420150 0.574553 BFGS: 141 13:30:06 0.367861 0.567585 BFGS: 142 13:30:06 0.316422 0.560704 BFGS: 143 13:30:06 0.265818 0.553907 BFGS: 144 13:30:06 0.216034 0.547194 BFGS: 145 13:30:06 0.167056 0.540563 BFGS: 146 13:30:06 0.118870 0.534012 BFGS: 147 13:30:06 0.071460 0.527541 BFGS: 148 13:30:06 0.024815 0.521149 BFGS: 149 13:30:06 -0.021081 0.514833 BFGS: 150 13:30:06 -0.066240 0.508593 BFGS: 151 13:30:06 -0.110676 0.502427 BFGS: 152 13:30:06 -0.154402 0.496334 BFGS: 153 13:30:06 -0.197429 0.490314 BFGS: 154 13:30:06 -0.239772 0.484364 BFGS: 155 13:30:06 -0.281441 0.478483 BFGS: 156 13:30:06 -0.322450 0.472671 BFGS: 157 13:30:06 -0.362810 0.466926 BFGS: 158 13:30:06 -0.402532 0.461248 BFGS: 159 13:30:06 -0.441629 0.455634 BFGS: 160 13:30:06 -0.480110 0.450084 BFGS: 161 13:30:06 -0.517987 0.444597 BFGS: 162 13:30:06 -0.555272 0.439172 BFGS: 163 13:30:06 -0.591973 0.433807 BFGS: 164 13:30:06 -0.628102 0.428502 BFGS: 165 13:30:06 -0.663669 0.423256 BFGS: 166 13:30:06 -0.698684 0.418068 BFGS: 167 13:30:06 -0.733155 0.412936 BFGS: 168 13:30:06 -0.767094 0.407861 BFGS: 169 13:30:06 -0.800509 0.402840 BFGS: 170 13:30:06 -0.833408 0.397874 BFGS: 171 13:30:06 -0.865802 0.392961 BFGS: 172 13:30:07 -0.897699 0.388101 BFGS: 173 13:30:07 -0.929107 0.383292 BFGS: 174 13:30:07 -0.960034 0.378534 BFGS: 175 13:30:07 -0.990489 0.373826 BFGS: 176 13:30:07 -1.020480 0.369168 BFGS: 177 13:30:07 -1.050014 0.364558 BFGS: 178 13:30:07 -1.079099 0.359996 BFGS: 179 13:30:07 -1.107743 0.355481 BFGS: 180 13:30:07 -1.135953 0.351013 BFGS: 181 13:30:07 -1.163736 0.346591 BFGS: 182 13:30:07 -1.191098 0.342214 BFGS: 183 13:30:07 -1.218047 0.337882 BFGS: 184 13:30:07 -1.244590 0.333594 BFGS: 185 13:30:07 -1.270732 0.329349 BFGS: 186 13:30:07 -1.296480 0.325147 BFGS: 187 13:30:07 -1.321841 0.320987 BFGS: 188 13:30:07 -1.346820 0.316870 BFGS: 189 13:30:07 -1.371423 0.312793 BFGS: 190 13:30:07 -1.395656 0.308757 BFGS: 191 13:30:07 -1.419524 0.304762 BFGS: 192 13:30:07 -1.443034 0.300806 BFGS: 193 13:30:07 -1.466190 0.296890 BFGS: 194 13:30:07 -1.488998 0.293012 BFGS: 195 13:30:07 -1.511463 0.289172 BFGS: 196 13:30:07 -1.533590 0.285371 BFGS: 197 13:30:07 -1.555383 0.281607 BFGS: 198 13:30:07 -1.576848 0.277880 BFGS: 199 13:30:07 -1.597989 0.274189 BFGS: 200 13:30:07 -1.618811 0.270535 BFGS: 201 13:30:07 -1.639318 0.266917 BFGS: 202 13:30:07 -1.659514 0.263334 BFGS: 203 13:30:07 -1.679405 0.259786 BFGS: 204 13:30:07 -1.698993 0.256274 BFGS: 205 13:30:07 -1.718283 0.252796 BFGS: 206 13:30:07 -1.737280 0.249352 BFGS: 207 13:30:07 -1.755986 0.245942 BFGS: 208 13:30:07 -1.774406 0.242566 BFGS: 209 13:30:08 -1.792544 0.239224 BFGS: 210 13:30:08 -1.810403 0.235914 BFGS: 211 13:30:08 -1.827986 0.232638 BFGS: 212 13:30:08 -1.845298 0.229394 BFGS: 213 13:30:08 -1.862342 0.226183 BFGS: 214 13:30:08 -1.879121 0.223004 BFGS: 215 13:30:08 -1.895638 0.219856 BFGS: 216 13:30:08 -1.911897 0.216741 BFGS: 217 13:30:08 -1.927901 0.213657 BFGS: 218 13:30:08 -1.943653 0.210604 BFGS: 219 13:30:08 -1.959156 0.207583 BFGS: 220 13:30:08 -1.974413 0.204592 BFGS: 221 13:30:08 -1.989427 0.201632 BFGS: 222 13:30:08 -2.004202 0.198703 BFGS: 223 13:30:08 -2.018739 0.195803 BFGS: 224 13:30:08 -2.033042 0.192934 BFGS: 225 13:30:08 -2.047114 0.190095 BFGS: 226 13:30:08 -2.060958 0.187286 BFGS: 227 13:30:08 -2.074575 0.184506 BFGS: 228 13:30:08 -2.087969 0.181756 BFGS: 229 13:30:08 -2.101143 0.179035 BFGS: 230 13:30:08 -2.114098 0.176343 BFGS: 231 13:30:08 -2.126838 0.173680 BFGS: 232 13:30:08 -2.139365 0.171046 BFGS: 233 13:30:08 -2.151682 0.168440 BFGS: 234 13:30:09 -2.163791 0.165863 BFGS: 235 13:30:09 -2.175694 0.163314 BFGS: 236 13:30:09 -2.187395 0.160793 BFGS: 237 13:30:09 -2.198894 0.158301 BFGS: 238 13:30:09 -2.210196 0.155836 BFGS: 239 13:30:09 -2.221301 0.153398 BFGS: 240 13:30:09 -2.232213 0.150988 BFGS: 241 13:30:09 -2.242933 0.148605 BFGS: 242 13:30:09 -2.253464 0.146250 BFGS: 243 13:30:09 -2.263809 0.143921 BFGS: 244 13:30:09 -2.273969 0.141620 BFGS: 245 13:30:09 -2.283946 0.139345 BFGS: 246 13:30:09 -2.293743 0.137096 BFGS: 247 13:30:09 -2.303362 0.134874 BFGS: 248 13:30:09 -2.312806 0.132678 BFGS: 249 13:30:09 -2.322075 0.130508 BFGS: 250 13:30:09 -2.331173 0.128364 BFGS: 251 13:30:09 -2.340101 0.126246 BFGS: 252 13:30:09 -2.348862 0.124153 BFGS: 253 13:30:09 -2.357458 0.122085 BFGS: 254 13:30:09 -2.365890 0.120043 BFGS: 255 13:30:09 -2.374161 0.118025 BFGS: 256 13:30:09 -2.382273 0.116032 BFGS: 257 13:30:09 -2.390227 0.114064 BFGS: 258 13:30:09 -2.398027 0.112121 BFGS: 259 13:30:09 -2.405673 0.110201 BFGS: 260 13:30:09 -2.413168 0.108306 BFGS: 261 13:30:09 -2.420513 0.106435 BFGS: 262 13:30:09 -2.427711 0.104587 BFGS: 263 13:30:09 -2.434764 0.102763 BFGS: 264 13:30:09 -2.441674 0.100962 BFGS: 265 13:30:09 -2.448442 0.099184 BFGS: 266 13:30:09 -2.455070 0.097430 BFGS: 267 13:30:09 -2.461561 0.095698 BFGS: 268 13:30:09 -2.467915 0.093988 BFGS: 269 13:30:09 -2.474136 0.092301 BFGS: 270 13:30:09 -2.480225 0.090637 BFGS: 271 13:30:09 -2.486183 0.088994 BFGS: 272 13:30:09 -2.492013 0.087373 BFGS: 273 13:30:09 -2.497717 0.085774 BFGS: 274 13:30:09 -2.503295 0.084196 BFGS: 275 13:30:09 -2.508751 0.082639 BFGS: 276 13:30:09 -2.514086 0.081104 BFGS: 277 13:30:09 -2.519301 0.079589 BFGS: 278 13:30:09 -2.524399 0.078095 BFGS: 279 13:30:09 -2.529381 0.076622 BFGS: 280 13:30:09 -2.534250 0.075168 BFGS: 281 13:30:09 -2.539006 0.073735 BFGS: 282 13:30:09 -2.543651 0.072322 BFGS: 283 13:30:09 -2.548188 0.070928 BFGS: 284 13:30:09 -2.552617 0.069554 BFGS: 285 13:30:09 -2.556942 0.068199 BFGS: 286 13:30:09 -2.561163 0.066863 BFGS: 287 13:30:09 -2.565281 0.065547 BFGS: 288 13:30:09 -2.569300 0.064248 BFGS: 289 13:30:09 -2.573220 0.062969 BFGS: 290 13:30:09 -2.577044 0.061707 BFGS: 291 13:30:09 -2.580772 0.060464 BFGS: 292 13:30:09 -2.584407 0.059239 BFGS: 293 13:30:09 -2.587950 0.058031 BFGS: 294 13:30:09 -2.591402 0.056841 BFGS: 295 13:30:09 -2.594766 0.055668 BFGS: 296 13:30:09 -2.598044 0.054513 BFGS: 297 13:30:09 -2.601235 0.053375 BFGS: 298 13:30:09 -2.604344 0.052253 BFGS: 299 13:30:09 -2.607370 0.051148 BFGS: 300 13:30:09 -2.610315 0.050060 BFGS: 301 13:30:09 -2.613182 0.049202 BFGS: 302 13:30:09 -2.615972 0.048838 BFGS: 303 13:30:09 -2.618686 0.048473 BFGS: 304 13:30:09 -2.621325 0.048107 BFGS: 305 13:30:09 -2.623893 0.047741 BFGS: 306 13:30:09 -2.626389 0.047374 BFGS: 307 13:30:09 -2.628816 0.047007 BFGS: 308 13:30:09 -2.631175 0.046639 BFGS: 309 13:30:09 -2.633468 0.046271 BFGS: 310 13:30:09 -2.635696 0.045902 BFGS: 311 13:30:09 -2.637861 0.045533 BFGS: 312 13:30:09 -2.639965 0.045163 BFGS: 313 13:30:09 -2.642009 0.044793 BFGS: 314 13:30:09 -2.643994 0.044422 BFGS: 315 13:30:09 -2.645922 0.044051 BFGS: 316 13:30:09 -2.647794 0.043680 BFGS: 317 13:30:09 -2.649613 0.043309 BFGS: 318 13:30:09 -2.651380 0.042937 BFGS: 319 13:30:09 -2.653096 0.042565 BFGS: 320 13:30:09 -2.654763 0.042193 BFGS: 321 13:30:09 -2.656382 0.041820 BFGS: 322 13:30:09 -2.657955 0.041448 BFGS: 323 13:30:09 -2.659484 0.041075 BFGS: 324 13:30:09 -2.660969 0.040702 BFGS: 325 13:30:09 -2.662413 0.040329 BFGS: 326 13:30:09 -2.663818 0.039955 BFGS: 327 13:30:09 -2.665184 0.039582 BFGS: 328 13:30:09 -2.666514 0.039208 BFGS: 329 13:30:09 -2.667809 0.038834 BFGS: 330 13:30:09 -2.669070 0.038459 BFGS: 331 13:30:09 -2.670299 0.038084 BFGS: 332 13:30:09 -2.671499 0.037709 BFGS: 333 13:30:09 -2.672669 0.037333 BFGS: 334 13:30:10 -2.673813 0.036957 BFGS: 335 13:30:10 -2.674932 0.036580 BFGS: 336 13:30:10 -2.676027 0.036202 BFGS: 337 13:30:10 -2.677100 0.035823 BFGS: 338 13:30:10 -2.678153 0.035442 BFGS: 339 13:30:10 -2.679188 0.035060 BFGS: 340 13:30:10 -2.680205 0.034677 BFGS: 341 13:30:10 -2.681208 0.034291 BFGS: 342 13:30:10 -2.682197 0.034071 BFGS: 343 13:30:10 -2.683175 0.034039 BFGS: 344 13:30:10 -2.684143 0.033993 BFGS: 345 13:30:10 -2.685102 0.033932 BFGS: 346 13:30:10 -2.686056 0.033858 BFGS: 347 13:30:10 -2.687005 0.033769 BFGS: 348 13:30:10 -2.687951 0.033664 BFGS: 349 13:30:10 -2.688896 0.033544 BFGS: 350 13:30:10 -2.689842 0.033408 BFGS: 351 13:30:10 -2.690790 0.033256 BFGS: 352 13:30:10 -2.691743 0.033086 BFGS: 353 13:30:10 -2.692703 0.032900 BFGS: 354 13:30:10 -2.693670 0.032695 BFGS: 355 13:30:10 -2.694648 0.032472 BFGS: 356 13:30:10 -2.695637 0.032229 BFGS: 357 13:30:10 -2.696640 0.031968 BFGS: 358 13:30:10 -2.697659 0.031686 BFGS: 359 13:30:10 -2.698696 0.031384 BFGS: 360 13:30:10 -2.699752 0.031061 BFGS: 361 13:30:10 -2.700831 0.030716 BFGS: 362 13:30:11 -2.701934 0.030349 BFGS: 363 13:30:11 -2.703063 0.029960 BFGS: 364 13:30:11 -2.704222 0.029548 BFGS: 365 13:30:11 -2.705413 0.029113 BFGS: 366 13:30:11 -2.706639 0.028655 BFGS: 367 13:30:11 -2.707904 0.028174 BFGS: 368 13:30:11 -2.709212 0.027671 BFGS: 369 13:30:11 -2.710566 0.027148 BFGS: 370 13:30:11 -2.711973 0.026606 BFGS: 371 13:30:11 -2.713439 0.026050 BFGS: 372 13:30:11 -2.714973 0.025485 BFGS: 373 13:30:11 -2.716586 0.024924 BFGS: 374 13:30:11 -2.718292 0.024384 BFGS: 375 13:30:11 -2.720115 0.023899 BFGS: 376 13:30:11 -2.722089 0.023529 BFGS: 377 13:30:11 -2.724278 0.023408 BFGS: 378 13:30:11 -2.726822 0.023907 BFGS: 379 13:30:11 -2.730097 0.027095 BFGS: 380 13:30:11 -2.731716 0.030245 BFGS: 381 13:30:11 -2.732616 0.031352 BFGS: 382 13:30:11 -2.733429 0.031967 BFGS: 383 13:30:11 -2.734212 0.032370 BFGS: 384 13:30:11 -2.734978 0.032650 BFGS: 385 13:30:11 -2.735729 0.032852 BFGS: 386 13:30:11 -2.736465 0.033000 BFGS: 387 13:30:11 -2.737186 0.033110 BFGS: 388 13:30:11 -2.737892 0.033192 BFGS: 389 13:30:11 -2.738582 0.033255 BFGS: 390 13:30:11 -2.739256 0.033301 BFGS: 391 13:30:11 -2.739913 0.033334 BFGS: 392 13:30:11 -2.740553 0.033357 BFGS: 393 13:30:11 -2.741175 0.033369 BFGS: 394 13:30:11 -2.741780 0.033373 BFGS: 395 13:30:11 -2.742366 0.033367 BFGS: 396 13:30:11 -2.742935 0.033353 BFGS: 397 13:30:11 -2.743485 0.033330 BFGS: 398 13:30:11 -2.744017 0.033298 BFGS: 399 13:30:11 -2.744531 0.033257 BFGS: 400 13:30:11 -2.745026 0.033206 BFGS: 401 13:30:11 -2.745504 0.033145 BFGS: 402 13:30:11 -2.745963 0.033073 BFGS: 403 13:30:11 -2.746406 0.032990 BFGS: 404 13:30:11 -2.746831 0.032894 BFGS: 405 13:30:11 -2.747241 0.032785 BFGS: 406 13:30:11 -2.747635 0.032662 BFGS: 407 13:30:11 -2.748015 0.032524 BFGS: 408 13:30:11 -2.748383 0.032368 BFGS: 409 13:30:11 -2.748741 0.032194 BFGS: 410 13:30:11 -2.749091 0.031999 BFGS: 411 13:30:11 -2.749436 0.031782 BFGS: 412 13:30:11 -2.749780 0.031538 BFGS: 413 13:30:11 -2.750127 0.031265 BFGS: 414 13:30:11 -2.750483 0.030959 BFGS: 415 13:30:11 -2.750855 0.030614 BFGS: 416 13:30:11 -2.751249 0.030225 BFGS: 417 13:30:11 -2.751676 0.029785 BFGS: 418 13:30:11 -2.752145 0.029285 BFGS: 419 13:30:11 -2.752669 0.028716 BFGS: 420 13:30:11 -2.753261 0.028066 BFGS: 421 13:30:11 -2.753939 0.027320 BFGS: 422 13:30:11 -2.754721 0.026610 BFGS: 423 13:30:11 -2.755632 0.027249 BFGS: 424 13:30:11 -2.756703 0.027912 BFGS: 425 13:30:12 -2.757974 0.028601 BFGS: 426 13:30:12 -2.759502 0.029323 BFGS: 427 13:30:12 -2.761372 0.030090 BFGS: 428 13:30:12 -2.763726 0.030920 BFGS: 429 13:30:12 -2.766654 0.031793 BFGS: 430 13:30:12 -2.770297 0.032675 BFGS: 431 13:30:12 -2.774642 0.033445 BFGS: 432 13:30:12 -2.778850 0.033816 BFGS: 433 13:30:12 -2.783008 0.033696 BFGS: 434 13:30:12 -2.785481 0.035099 BFGS: 435 13:30:12 -2.787324 0.036534 BFGS: 436 13:30:12 -2.788864 0.037562 BFGS: 437 13:30:12 -2.790223 0.038333 BFGS: 438 13:30:12 -2.791456 0.038926 BFGS: 439 13:30:12 -2.792594 0.039390 BFGS: 440 13:30:12 -2.793655 0.039754 BFGS: 441 13:30:12 -2.794651 0.040039 BFGS: 442 13:30:12 -2.795591 0.040262 BFGS: 443 13:30:12 -2.796481 0.040432 BFGS: 444 13:30:12 -2.797325 0.040559 BFGS: 445 13:30:12 -2.798128 0.040649 BFGS: 446 13:30:12 -2.798894 0.040707 BFGS: 447 13:30:12 -2.799624 0.040738 BFGS: 448 13:30:12 -2.800322 0.040743 BFGS: 449 13:30:12 -2.800990 0.040726 BFGS: 450 13:30:12 -2.801632 0.040688 BFGS: 451 13:30:12 -2.802248 0.040632 BFGS: 452 13:30:12 -2.802841 0.040558 BFGS: 453 13:30:12 -2.803414 0.040468 BFGS: 454 13:30:12 -2.803969 0.040361 BFGS: 455 13:30:12 -2.804508 0.040239 BFGS: 456 13:30:12 -2.805034 0.040101 BFGS: 457 13:30:12 -2.805549 0.039948 BFGS: 458 13:30:12 -2.806057 0.039779 BFGS: 459 13:30:12 -2.806559 0.039594 BFGS: 460 13:30:12 -2.807060 0.039393 BFGS: 461 13:30:12 -2.807563 0.039174 BFGS: 462 13:30:12 -2.808071 0.038937 BFGS: 463 13:30:12 -2.808588 0.038681 BFGS: 464 13:30:12 -2.809117 0.038403 BFGS: 465 13:30:12 -2.809665 0.038102 BFGS: 466 13:30:12 -2.810234 0.037776 BFGS: 467 13:30:12 -2.810831 0.037422 BFGS: 468 13:30:12 -2.811460 0.037038 BFGS: 469 13:30:12 -2.812128 0.036619 BFGS: 470 13:30:12 -2.812841 0.036161 BFGS: 471 13:30:12 -2.813605 0.035660 BFGS: 472 13:30:12 -2.814430 0.035109 BFGS: 473 13:30:12 -2.815325 0.034500 BFGS: 474 13:30:12 -2.816299 0.033826 BFGS: 475 13:30:12 -2.817365 0.033074 BFGS: 476 13:30:12 -2.818538 0.032231 BFGS: 477 13:30:12 -2.819836 0.031278 BFGS: 478 13:30:12 -2.821282 0.030193 BFGS: 479 13:30:12 -2.822907 0.028940 BFGS: 480 13:30:12 -2.824753 0.027472 BFGS: 481 13:30:12 -2.826881 0.025713 BFGS: 482 13:30:12 -2.829385 0.023534 BFGS: 483 13:30:12 -2.832434 0.020685 BFGS: 484 13:30:12 -2.836388 0.019412 BFGS: 485 13:30:12 -2.841611 0.019134 BFGS: 486 13:30:12 -2.844600 0.019077 BFGS: 487 13:30:12 -2.846469 0.020611 BFGS: 488 13:30:12 -2.847681 0.021455 BFGS: 489 13:30:12 -2.848623 0.021977 BFGS: 490 13:30:12 -2.849434 0.022340 BFGS: 491 13:30:12 -2.850166 0.022612 BFGS: 492 13:30:12 -2.850843 0.022825 BFGS: 493 13:30:12 -2.851476 0.022998 BFGS: 494 13:30:12 -2.852075 0.023143 BFGS: 495 13:30:12 -2.852643 0.023265 BFGS: 496 13:30:12 -2.853184 0.023370 BFGS: 497 13:30:12 -2.853699 0.023462 BFGS: 498 13:30:12 -2.854190 0.023543 BFGS: 499 13:30:13 -2.854657 0.023614 BFGS: 500 13:30:13 -2.855101 0.023678 BFGS: 501 13:30:13 -2.855524 0.023736 BFGS: 502 13:30:13 -2.855924 0.023789 BFGS: 503 13:30:13 -2.856303 0.023837 BFGS: 504 13:30:13 -2.856660 0.023882 BFGS: 505 13:30:13 -2.856996 0.023924 BFGS: 506 13:30:13 -2.857313 0.023964 BFGS: 507 13:30:13 -2.857609 0.024001 BFGS: 508 13:30:13 -2.857887 0.024037 BFGS: 509 13:30:13 -2.858148 0.024071 BFGS: 510 13:30:13 -2.858392 0.024104 BFGS: 511 13:30:13 -2.858623 0.024136 BFGS: 512 13:30:13 -2.858842 0.024166 BFGS: 513 13:30:13 -2.859052 0.024195 BFGS: 514 13:30:13 -2.859258 0.024223 BFGS: 515 13:30:13 -2.859464 0.024250 BFGS: 516 13:30:13 -2.859675 0.024275 BFGS: 517 13:30:13 -2.859899 0.024298 BFGS: 518 13:30:13 -2.860141 0.024320 BFGS: 519 13:30:13 -2.860411 0.024341 BFGS: 520 13:30:13 -2.860714 0.024360 BFGS: 521 13:30:13 -2.861058 0.024377 BFGS: 522 13:30:13 -2.861450 0.024395 BFGS: 523 13:30:13 -2.861896 0.024412 BFGS: 524 13:30:13 -2.862401 0.024430 BFGS: 525 13:30:13 -2.862970 0.024449 BFGS: 526 13:30:13 -2.863606 0.024470 BFGS: 527 13:30:13 -2.864315 0.024493 BFGS: 528 13:30:13 -2.865098 0.024520 BFGS: 529 13:30:13 -2.865959 0.024549 BFGS: 530 13:30:13 -2.866900 0.024580 BFGS: 531 13:30:13 -2.867923 0.024613 BFGS: 532 13:30:13 -2.869032 0.024647 BFGS: 533 13:30:13 -2.870229 0.024679 BFGS: 534 13:30:13 -2.871518 0.024706 BFGS: 535 13:30:13 -2.872874 0.024724 BFGS: 536 13:30:13 -2.874299 0.024729 BFGS: 537 13:30:13 -2.875792 0.024714 BFGS: 538 13:30:13 -2.877358 0.024674 BFGS: 539 13:30:13 -2.878999 0.024600 BFGS: 540 13:30:13 -2.880720 0.024485 BFGS: 541 13:30:13 -2.882527 0.024317 BFGS: 542 13:30:13 -2.884427 0.024084 BFGS: 543 13:30:13 -2.886430 0.024463 BFGS: 544 13:30:13 -2.888549 0.025062 BFGS: 545 13:30:13 -2.890801 0.025648 BFGS: 546 13:30:13 -2.893209 0.026214 BFGS: 547 13:30:13 -2.895805 0.026755 BFGS: 548 13:30:13 -2.898637 0.027261 BFGS: 549 13:30:13 -2.901781 0.027719 BFGS: 550 13:30:13 -2.905365 0.028100 BFGS: 551 13:30:13 -2.909649 0.028349 BFGS: 552 13:30:13 -2.915319 0.028290 BFGS: 553 13:30:13 -2.918298 0.027895 BFGS: 554 13:30:13 -2.920366 0.027387 BFGS: 555 13:30:13 -2.922101 0.026829 BFGS: 556 13:30:13 -2.923664 0.026246 BFGS: 557 13:30:13 -2.925114 0.025650 BFGS: 558 13:30:13 -2.926479 0.025046 BFGS: 559 13:30:13 -2.927771 0.024440 BFGS: 560 13:30:13 -2.928999 0.023835 BFGS: 561 13:30:13 -2.930166 0.023231 BFGS: 562 13:30:13 -2.931276 0.022631 BFGS: 563 13:30:13 -2.932330 0.022036 BFGS: 564 13:30:13 -2.933329 0.021446 BFGS: 565 13:30:13 -2.934275 0.020862 BFGS: 566 13:30:13 -2.935169 0.020284 BFGS: 567 13:30:13 -2.936011 0.019711 BFGS: 568 13:30:13 -2.936803 0.019146 BFGS: 569 13:30:13 -2.937544 0.018586 BFGS: 570 13:30:13 -2.938236 0.018033 BFGS: 571 13:30:13 -2.938880 0.017487 BFGS: 572 13:30:13 -2.939475 0.016947 BFGS: 573 13:30:13 -2.940024 0.016414 BFGS: 574 13:30:13 -2.940526 0.015887 BFGS: 575 13:30:13 -2.940982 0.015366 BFGS: 576 13:30:13 -2.941394 0.014852 BFGS: 577 13:30:13 -2.941761 0.014344 BFGS: 578 13:30:13 -2.942085 0.013842 BFGS: 579 13:30:13 -2.942366 0.013346 BFGS: 580 13:30:13 -2.942605 0.012857 BFGS: 581 13:30:14 -2.942804 0.012373 BFGS: 582 13:30:14 -2.942964 0.011895 BFGS: 583 13:30:14 -2.943087 0.011525 BFGS: 584 13:30:14 -2.943174 0.011713 BFGS: 585 13:30:14 -2.943233 0.011901 BFGS: 586 13:30:14 -2.943274 0.012063 BFGS: 587 13:30:14 -2.943329 0.012199 BFGS: 588 13:30:14 -2.943481 0.012439 BFGS: 589 13:30:14 -2.943770 0.012737 BFGS: 590 13:30:14 -2.944388 0.013188 BFGS: 591 13:30:14 -2.945407 0.013711 BFGS: 592 13:30:14 -2.945979 0.013788 BFGS: 593 13:30:14 -2.946381 0.013746 BFGS: 594 13:30:14 -2.946749 0.013662 BFGS: 595 13:30:14 -2.947114 0.013556 BFGS: 596 13:30:14 -2.947492 0.013435 BFGS: 597 13:30:14 -2.947895 0.013301 BFGS: 598 13:30:14 -2.948333 0.013154 BFGS: 599 13:30:14 -2.948819 0.012992 BFGS: 600 13:30:14 -2.949369 0.012809 BFGS: 601 13:30:14 -2.950004 0.012596 BFGS: 602 13:30:14 -2.950668 0.012370 BFGS: 603 13:30:14 -2.951390 0.012300 BFGS: 604 13:30:14 -2.952231 0.012087 BFGS: 605 13:30:14 -2.952828 0.011755 BFGS: 606 13:30:14 -2.953161 0.011804 BFGS: 607 13:30:14 -2.953420 0.011899 BFGS: 608 13:30:14 -2.953627 0.012014 BFGS: 609 13:30:14 -2.953788 0.012139 BFGS: 610 13:30:14 -2.953904 0.012265 BFGS: 611 13:30:14 -2.953981 0.012389 BFGS: 612 13:30:14 -2.954031 0.012448 BFGS: 613 13:30:14 -2.954139 0.012494 BFGS: 614 13:30:14 -2.954370 0.012473 BFGS: 615 13:30:14 -2.954795 0.012275 BFGS: 616 13:30:14 -2.955237 0.011997 BFGS: 617 13:30:14 -2.955675 0.011726 BFGS: 618 13:30:14 -2.956153 0.011457 BFGS: 619 13:30:14 -2.956703 0.011176 BFGS: 620 13:30:14 -2.957354 0.010861 BFGS: 621 13:30:14 -2.958140 0.010469 BFGS: 622 13:30:14 -2.958893 0.009974 BFGS: 623 13:30:14 -2.959136 0.010011 BFGS: 624 13:30:14 -2.959253 0.010169 BFGS: 625 13:30:14 -2.959328 0.010351 BFGS: 626 13:30:14 -2.959366 0.010537 BFGS: 627 13:30:14 -2.959375 0.010597 BFGS: 628 13:30:14 -2.959392 0.010650 BFGS: 629 13:30:14 -2.959439 0.010710 BFGS: 630 13:30:14 -2.959550 0.010747 BFGS: 631 13:30:14 -2.959821 0.010704 BFGS: 632 13:30:14 -2.960291 0.010538 BFGS: 633 13:30:14 -2.960924 0.010289 BFGS: 634 13:30:14 -2.961706 0.009982 BFGS: 635 13:30:14 -2.962436 0.009702 BFGS: 636 13:30:14 -2.963135 0.009441 BFGS: 637 13:30:14 -2.963815 0.009194 BFGS: 638 13:30:14 -2.964482 0.008956 BFGS: 639 13:30:14 -2.965136 0.008725 BFGS: 640 13:30:14 -2.965779 0.008500 BFGS: 641 13:30:14 -2.966410 0.008278 BFGS: 642 13:30:14 -2.967028 0.008060 BFGS: 643 13:30:14 -2.967632 0.007844 BFGS: 644 13:30:14 -2.968222 0.007630 BFGS: 645 13:30:14 -2.968795 0.007416 BFGS: 646 13:30:14 -2.969352 0.007203 BFGS: 647 13:30:14 -2.969891 0.006989 BFGS: 648 13:30:14 -2.970411 0.006775 BFGS: 649 13:30:14 -2.970912 0.006560 BFGS: 650 13:30:14 -2.971392 0.006344 BFGS: 651 13:30:14 -2.971852 0.006125 BFGS: 652 13:30:14 -2.972290 0.005905 BFGS: 653 13:30:14 -2.972706 0.005683 BFGS: 654 13:30:14 -2.973100 0.005459 BFGS: 655 13:30:14 -2.973470 0.005232 BFGS: 656 13:30:14 -2.973817 0.005003 BFGS: 657 13:30:14 -2.974140 0.004771 BFGS: 658 13:30:14 -2.974438 0.004536 BFGS: 659 13:30:14 -2.974711 0.004299 BFGS: 660 13:30:14 -2.974958 0.004059 BFGS: 661 13:30:14 -2.975180 0.003817 BFGS: 662 13:30:15 -2.975376 0.003572 BFGS: 663 13:30:15 -2.975546 0.003324 BFGS: 664 13:30:15 -2.975688 0.003073 BFGS: 665 13:30:15 -2.975804 0.002820 BFGS: 666 13:30:15 -2.975892 0.002664 BFGS: 667 13:30:15 -2.975952 0.002568 BFGS: 668 13:30:15 -2.975985 0.002488 BFGS: 669 13:30:15 -2.975993 0.002542 BFGS: 670 13:30:15 -2.975995 0.002552 BFGS: 671 13:30:15 -2.976019 0.002578 BFGS: 672 13:30:15 -2.976058 0.002540 BFGS: 673 13:30:15 -2.976151 0.002802 BFGS: 674 13:30:15 -2.976305 0.003123 BFGS: 675 13:30:15 -2.976552 0.003419 BFGS: 676 13:30:15 -2.976916 0.003645 BFGS: 677 13:30:15 -2.977453 0.003730 BFGS: 678 13:30:15 -2.978057 0.003420 BFGS: 679 13:30:15 -2.978258 0.003103 BFGS: 680 13:30:15 -2.978407 0.002778 BFGS: 681 13:30:15 -2.978523 0.002446 BFGS: 682 13:30:15 -2.978603 0.002107 BFGS: 683 13:30:15 -2.978632 0.002165 BFGS: 684 13:30:15 -2.978636 0.002176 BFGS: 685 13:30:15 -2.978640 0.002157 BFGS: 686 13:30:15 -2.978640 0.002145 BFGS: 687 13:30:15 -2.978641 0.002114 BFGS: 688 13:30:15 -2.978643 0.002094 BFGS: 689 13:30:15 -2.978649 0.002159 BFGS: 690 13:30:15 -2.978663 0.002246 BFGS: 691 13:30:15 -2.978698 0.002362 BFGS: 692 13:30:15 -2.978768 0.002453 BFGS: 693 13:30:15 -2.978871 0.002467 BFGS: 694 13:30:15 -2.979012 0.002393 BFGS: 695 13:30:15 -2.979195 0.002195 BFGS: 696 13:30:15 -2.979381 0.001857 BFGS: 697 13:30:15 -2.979499 0.001497 BFGS: 698 13:30:15 -2.979567 0.001516 BFGS: 699 13:30:15 -2.979587 0.001477 BFGS: 700 13:30:15 -2.979589 0.001405 BFGS: 701 13:30:15 -2.979590 0.001352 BFGS: 702 13:30:15 -2.979590 0.001334 BFGS: 703 13:30:15 -2.979592 0.001278 BFGS: 704 13:30:15 -2.979594 0.001212 BFGS: 705 13:30:15 -2.979600 0.001193 BFGS: 706 13:30:15 -2.979611 0.001135 BFGS: 707 13:30:15 -2.979634 0.001226 BFGS: 708 13:30:15 -2.979675 0.001379 BFGS: 709 13:30:15 -2.979723 0.001475 BFGS: 710 13:30:15 -2.979784 0.001511 BFGS: 711 13:30:15 -2.979855 0.001493 BFGS: 712 13:30:15 -2.979935 0.001419 BFGS: 713 13:30:15 -2.980021 0.001290 BFGS: 714 13:30:15 -2.980107 0.001104 BFGS: 715 13:30:15 -2.980187 0.000858 BFGS: 716 13:30:15 -2.980247 0.000708 BFGS: 717 13:30:15 -2.980273 0.000609 BFGS: 718 13:30:15 -2.980275 0.000620 BFGS: 719 13:30:15 -2.980276 0.000636 BFGS: 720 13:30:15 -2.980276 0.000632 BFGS: 721 13:30:15 -2.980276 0.000620 BFGS: 722 13:30:15 -2.980277 0.000608 BFGS: 723 13:30:15 -2.980278 0.000583 BFGS: 724 13:30:15 -2.980280 0.000546 BFGS: 725 13:30:15 -2.980285 0.000477 BFGS: 726 13:30:15 -2.980299 0.000587 BFGS: 727 13:30:15 -2.980325 0.000750 BFGS: 728 13:30:15 -2.980365 0.000762 BFGS: 729 13:30:15 -2.980389 0.000553 BFGS: 730 13:30:15 -2.980404 0.000228 BFGS: 731 13:30:15 -2.980406 0.000023 BFGS: 732 13:30:15 -2.980406 0.000004 BFGS: 733 13:30:16 -2.980406 0.000001 BFGS: 734 13:30:16 -2.980406 0.000000 BFGS: 735 13:30:16 -2.980406 0.000000 BFGS: 736 13:30:16 -2.980406 0.000000 BFGS: 737 13:30:16 -2.980406 0.000000 Minimization converged after 737 steps. Maximum force component: 2.450973385397265e-09 eV/Angstrom Maximum stress component: 3.1503830146525884e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.49999996e-01 6.25000000e-01 5.83333330e-01] [2.50000004e-01 3.75000000e-01 8.33333303e-02] [7.50000004e-01 1.25000000e-01 9.16666670e-01] [7.49999996e-01 8.75000000e-01 4.16666670e-01] [7.50000004e-01 3.75000000e-01 4.16666670e-01] [7.49999996e-01 6.25000000e-01 9.16666670e-01] [2.49999996e-01 8.75000000e-01 8.33333303e-02] [2.50000004e-01 1.25000000e-01 5.83333330e-01] [9.99999997e-01 6.25000000e-01 2.49999998e-01] [5.00000003e-01 3.75000000e-01 7.49999998e-01] [2.50665799e-09 1.25000000e-01 2.50000002e-01] [4.99999997e-01 8.75000000e-01 7.50000002e-01] [2.50665799e-09 3.75000000e-01 7.50000002e-01] [4.99999997e-01 6.25000000e-01 2.50000002e-01] [9.99999997e-01 8.75000000e-01 7.49999998e-01] [5.00000003e-01 1.25000000e-01 2.49999998e-01] [2.50000000e-01 3.75000002e-01 4.16666666e-01] [2.50000000e-01 6.24999998e-01 9.16666666e-01] [7.50000000e-01 8.75000002e-01 8.33333344e-02] [7.50000000e-01 1.24999998e-01 5.83333334e-01] [7.50000000e-01 6.24999998e-01 5.83333334e-01] [7.50000000e-01 3.75000002e-01 8.33333344e-02] [2.50000000e-01 1.24999998e-01 9.16666666e-01] [2.50000000e-01 8.75000002e-01 4.16666666e-01]] cellpar = Cell([[8.841014922440285, -3.3563439050213535e-36, 0.0], [-3.82507951690132e-36, 14.588951369923752, 0.0], [0.0, 0.0, 12.634402231616512]]) forces = [[ 1.91258069e-09 1.93433088e-09 -9.02667019e-10] [-1.91258069e-09 -1.93433088e-09 -9.02667019e-10] [-1.91258069e-09 1.93433088e-09 9.02667019e-10] [ 1.91258069e-09 -1.93433088e-09 9.02667019e-10] [-1.91258069e-09 -1.93433088e-09 9.02667019e-10] [ 1.91258069e-09 1.93433088e-09 9.02667019e-10] [ 1.91258069e-09 -1.93433088e-09 -9.02667019e-10] [-1.91258069e-09 1.93433088e-09 -9.02667019e-10] [ 2.69892731e-10 3.73359389e-10 5.40731112e-10] [-2.69892731e-10 -3.73359389e-10 5.40731112e-10] [-2.69892731e-10 3.73359389e-10 -5.40731112e-10] [ 2.69892731e-10 -3.73359389e-10 -5.40731112e-10] [-2.69892731e-10 -3.73359389e-10 -5.40731112e-10] [ 2.69892731e-10 3.73359389e-10 -5.40731112e-10] [ 2.69892731e-10 -3.73359389e-10 5.40731112e-10] [-2.69892731e-10 3.73359389e-10 5.40731112e-10] [ 1.56621309e-09 -2.45097339e-09 9.27814638e-10] [-1.56621309e-09 2.45097339e-09 9.27814638e-10] [-1.56621309e-09 -2.45097339e-09 -9.27814638e-10] [ 1.56621309e-09 2.45097339e-09 -9.27814638e-10] [-1.56621309e-09 2.45097339e-09 -9.27814638e-10] [ 1.56621309e-09 -2.45097339e-09 -9.27814638e-10] [ 1.56621309e-09 2.45097339e-09 9.27814638e-10] [-1.56621309e-09 -2.45097339e-09 9.27814638e-10]] stress = [-2.14508570e-11 3.15038301e-11 -1.69082563e-11 0.00000000e+00 0.00000000e+00 -1.49318729e-36] energy per atom = -0.0517485848206256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP24_61_c_2c, while relaxed is AB2_hP6_194_c_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.