element(s): ['I'] AFLOW prototype label: A_oF16_69_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9619', '1.5232671', '1.3446288', '0.67538927', '0.86986093'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['I'] representative atom coordinates = [[0. 0.17538927 0.36986093]] spacegroup = 69 cell = [[7.9619, 0, 0], [0, 12.1281, 0], [0, 0, 10.7058]] ========================================= Step Time Energy fmax BFGS: 0 16:53:32 -32.676461 2.6092 BFGS: 1 16:53:32 -33.302677 3.0867 BFGS: 2 16:53:32 -33.959053 3.4076 BFGS: 3 16:53:32 -34.538208 3.5819 BFGS: 4 16:53:32 -35.065225 3.6597 BFGS: 5 16:53:32 -35.545744 3.6597 BFGS: 6 16:53:32 -35.980715 3.5914 BFGS: 7 16:53:32 -36.371658 3.4628 BFGS: 8 16:53:32 -36.723203 3.2827 BFGS: 9 16:53:32 -37.043727 3.0616 BFGS: 10 16:53:32 -37.344097 2.8104 BFGS: 11 16:53:32 -37.635857 2.6790 BFGS: 12 16:53:32 -37.916148 2.7439 BFGS: 13 16:53:32 -38.184834 2.8086 BFGS: 14 16:53:32 -38.446594 2.8707 BFGS: 15 16:53:32 -38.703173 2.9320 BFGS: 16 16:53:32 -38.955796 3.0042 BFGS: 17 16:53:32 -39.202856 3.0651 BFGS: 18 16:53:32 -39.445090 3.1259 BFGS: 19 16:53:32 -39.682562 3.1869 BFGS: 20 16:53:32 -39.915545 3.2481 BFGS: 21 16:53:32 -40.144498 3.3097 BFGS: 22 16:53:32 -40.370000 3.3718 BFGS: 23 16:53:32 -40.592677 3.4345 BFGS: 24 16:53:32 -40.813143 3.4979 BFGS: 25 16:53:32 -41.031957 3.5621 BFGS: 26 16:53:32 -41.249603 3.6271 BFGS: 27 16:53:32 -41.466481 3.6930 BFGS: 28 16:53:32 -41.682904 3.7600 BFGS: 29 16:53:32 -41.899397 3.8306 BFGS: 30 16:53:32 -42.115557 3.8999 BFGS: 31 16:53:32 -42.331421 3.9705 BFGS: 32 16:53:32 -42.546595 4.0424 BFGS: 33 16:53:32 -42.760743 4.1157 BFGS: 34 16:53:32 -42.973730 4.1904 BFGS: 35 16:53:32 -43.185064 4.2666 BFGS: 36 16:53:32 -43.394649 4.3442 BFGS: 37 16:53:32 -43.602243 4.4234 BFGS: 38 16:53:32 -43.807621 4.5041 BFGS: 39 16:53:32 -44.010572 4.5865 BFGS: 40 16:53:32 -44.210892 4.6704 BFGS: 41 16:53:32 -44.408383 4.7560 BFGS: 42 16:53:32 -44.603112 4.8485 BFGS: 43 16:53:32 -44.794641 4.9378 BFGS: 44 16:53:32 -44.982954 5.0288 BFGS: 45 16:53:32 -45.168055 5.3185 BFGS: 46 16:53:32 -45.349276 5.6433 BFGS: 47 16:53:32 -45.526952 5.9751 BFGS: 48 16:53:32 -45.700734 6.3191 BFGS: 49 16:53:32 -45.870666 6.6727 BFGS: 50 16:53:32 -46.036671 7.0357 BFGS: 51 16:53:32 -46.198744 7.4079 BFGS: 52 16:53:32 -46.356953 7.7891 BFGS: 53 16:53:32 -46.512155 8.1695 BFGS: 54 16:53:32 -46.663589 8.5686 BFGS: 55 16:53:32 -46.812552 8.9748 BFGS: 56 16:53:32 -46.958706 9.3895 BFGS: 57 16:53:32 -47.102652 9.8112 BFGS: 58 16:53:32 -47.244784 10.2392 BFGS: 59 16:53:32 -47.385578 10.6732 BFGS: 60 16:53:32 -47.525619 11.1128 BFGS: 61 16:53:32 -47.665210 11.5585 BFGS: 62 16:53:32 -47.805185 12.0096 BFGS: 63 16:53:32 -47.945436 12.4617 BFGS: 64 16:53:32 -48.085991 12.9262 BFGS: 65 16:53:32 -48.227706 13.3969 BFGS: 66 16:53:32 -48.370508 13.8734 BFGS: 67 16:53:32 -48.512956 14.3599 BFGS: 68 16:53:32 -48.653222 14.8592 BFGS: 69 16:53:32 -48.789598 15.3737 BFGS: 70 16:53:32 -48.916897 15.9119 BFGS: 71 16:53:32 -49.034564 16.4728 BFGS: 72 16:53:32 -49.145017 17.0509 BFGS: 73 16:53:32 -49.252670 17.6380 BFGS: 74 16:53:32 -49.359347 18.2305 BFGS: 75 16:53:32 -49.465057 18.8283 BFGS: 76 16:53:32 -49.569858 19.4307 BFGS: 77 16:53:32 -49.673810 20.0367 BFGS: 78 16:53:32 -49.777013 20.6452 BFGS: 79 16:53:32 -49.879634 21.2545 BFGS: 80 16:53:32 -49.981948 21.8628 BFGS: 81 16:53:32 -50.084385 22.4678 BFGS: 82 16:53:32 -50.187555 23.0669 BFGS: 83 16:53:32 -50.292240 23.6575 BFGS: 84 16:53:32 -50.399323 24.2374 BFGS: 85 16:53:32 -50.509666 24.8049 BFGS: 86 16:53:32 -50.623991 25.3593 BFGS: 87 16:53:32 -50.742998 25.8952 BFGS: 88 16:53:32 -50.864041 26.4290 BFGS: 89 16:53:32 -50.990817 26.9522 BFGS: 90 16:53:33 -51.123946 27.4612 BFGS: 91 16:53:33 -51.258127 27.9546 BFGS: 92 16:53:33 -51.397204 28.4640 BFGS: 93 16:53:33 -51.542485 28.9684 BFGS: 94 16:53:33 -51.694225 29.4671 BFGS: 95 16:53:33 -51.852878 29.9593 BFGS: 96 16:53:33 -52.018997 30.4443 BFGS: 97 16:53:33 -52.193409 30.9207 BFGS: 98 16:53:33 -52.373522 31.3901 BFGS: 99 16:53:33 -52.563891 31.8484 BFGS: 100 16:53:33 -52.765170 32.2934 BFGS: 101 16:53:33 -52.978464 32.7222 BFGS: 102 16:53:33 -53.205038 33.1317 BFGS: 103 16:53:33 -53.446358 33.5181 BFGS: 104 16:53:33 -53.704125 33.8772 BFGS: 105 16:53:33 -53.980317 34.2040 BFGS: 106 16:53:33 -54.277251 34.4923 BFGS: 107 16:53:33 -54.597661 34.7353 BFGS: 108 16:53:33 -54.945342 34.9234 BFGS: 109 16:53:33 -55.320375 35.0537 BFGS: 110 16:53:33 -55.731352 35.1083 BFGS: 111 16:53:33 -56.183446 35.0734 BFGS: 112 16:53:33 -56.684016 34.9311 BFGS: 113 16:53:33 -57.242234 34.6595 BFGS: 114 16:53:33 -57.870018 34.2306 BFGS: 115 16:53:33 -58.583221 33.6073 BFGS: 116 16:53:33 -59.403646 32.7396 BFGS: 117 16:53:33 -60.362811 31.5551 BFGS: 118 16:53:33 -61.403036 30.1165 BFGS: 119 16:53:33 -62.389019 28.5966 BFGS: 120 16:53:33 -63.334786 27.0384 BFGS: 121 16:53:33 -64.247036 25.4647 BFGS: 122 16:53:33 -65.127955 23.8943 BFGS: 123 16:53:33 -65.976205 22.3418 BFGS: 124 16:53:33 -66.788493 20.8193 BFGS: 125 16:53:33 -67.560908 19.3359 BFGS: 126 16:53:33 -68.290023 17.9038 BFGS: 127 16:53:33 -68.972605 16.5176 BFGS: 128 16:53:33 -69.607372 15.1845 BFGS: 129 16:53:33 -70.193193 13.9063 BFGS: 130 16:53:33 -70.730440 12.6929 BFGS: 131 16:53:33 -71.218818 11.5252 BFGS: 132 16:53:33 -71.659970 10.4110 BFGS: 133 16:53:33 -72.055200 9.3488 BFGS: 134 16:53:33 -72.406161 8.3367 BFGS: 135 16:53:33 -72.714720 7.3725 BFGS: 136 16:53:33 -72.983113 6.4562 BFGS: 137 16:53:33 -73.213221 5.5796 BFGS: 138 16:53:33 -73.407812 4.7413 BFGS: 139 16:53:33 -73.569739 3.9363 BFGS: 140 16:53:33 -73.695316 3.2074 BFGS: 141 16:53:33 -73.787249 2.5958 BFGS: 142 16:53:33 -73.857359 2.4692 BFGS: 143 16:53:33 -73.914105 2.5045 BFGS: 144 16:53:33 -73.962514 2.5217 BFGS: 145 16:53:33 -74.005534 2.5191 BFGS: 146 16:53:33 -74.045074 2.4954 BFGS: 147 16:53:33 -74.081737 2.4581 BFGS: 148 16:53:33 -74.116871 2.3889 BFGS: 149 16:53:33 -74.150329 2.3294 BFGS: 150 16:53:33 -74.182766 2.2575 BFGS: 151 16:53:33 -74.214304 2.1757 BFGS: 152 16:53:33 -74.245058 2.0866 BFGS: 153 16:53:33 -74.275120 1.9922 BFGS: 154 16:53:33 -74.304558 1.8942 BFGS: 155 16:53:33 -74.333444 1.7938 BFGS: 156 16:53:33 -74.361445 1.6939 BFGS: 157 16:53:33 -74.389155 1.7809 BFGS: 158 16:53:33 -74.416480 1.9499 BFGS: 159 16:53:33 -74.443396 2.1138 BFGS: 160 16:53:33 -74.469900 2.2732 BFGS: 161 16:53:33 -74.496280 2.4283 BFGS: 162 16:53:33 -74.521634 2.5801 BFGS: 163 16:53:33 -74.546824 2.7280 BFGS: 164 16:53:33 -74.571704 2.8725 BFGS: 165 16:53:33 -74.596216 3.0139 BFGS: 166 16:53:33 -74.620328 3.1524 BFGS: 167 16:53:33 -74.644012 3.2881 BFGS: 168 16:53:33 -74.667245 3.4212 BFGS: 169 16:53:33 -74.689998 3.5519 BFGS: 170 16:53:33 -74.712237 3.6804 BFGS: 171 16:53:33 -74.733926 3.8066 BFGS: 172 16:53:33 -74.755024 3.9308 BFGS: 173 16:53:33 -74.775494 4.0530 BFGS: 174 16:53:33 -74.795313 4.1735 BFGS: 175 16:53:33 -74.814523 4.2921 BFGS: 176 16:53:33 -74.833448 4.4090 BFGS: 177 16:53:33 -74.856203 4.5222 BFGS: 178 16:53:33 -74.887470 4.6299 BFGS: 179 16:53:33 -74.930551 4.7311 BFGS: 180 16:53:34 -74.986279 4.8275 BFGS: 181 16:53:34 -75.056767 4.9153 BFGS: 182 16:53:34 -75.137893 4.9987 BFGS: 183 16:53:34 -75.229482 5.0777 BFGS: 184 16:53:34 -75.331371 5.1526 BFGS: 185 16:53:34 -75.443449 5.2238 BFGS: 186 16:53:34 -75.565651 5.2916 BFGS: 187 16:53:34 -75.697956 5.3561 BFGS: 188 16:53:34 -75.840374 5.4177 BFGS: 189 16:53:34 -75.992942 5.4765 BFGS: 190 16:53:34 -76.155759 5.5267 BFGS: 191 16:53:34 -76.328704 5.5808 BFGS: 192 16:53:34 -76.512026 5.6326 BFGS: 193 16:53:34 -76.705807 5.6824 BFGS: 194 16:53:34 -76.910154 5.7303 BFGS: 195 16:53:34 -77.125182 5.7763 BFGS: 196 16:53:34 -77.351012 5.8207 BFGS: 197 16:53:34 -77.588216 5.8583 BFGS: 198 16:53:34 -77.836302 5.8998 BFGS: 199 16:53:34 -78.095891 5.9396 BFGS: 200 16:53:34 -78.366877 5.9779 BFGS: 201 16:53:34 -78.649316 6.0148 BFGS: 202 16:53:34 -78.943314 6.0503 BFGS: 203 16:53:34 -79.248986 6.0844 BFGS: 204 16:53:34 -79.566446 6.1171 BFGS: 205 16:53:34 -79.895801 6.1484 BFGS: 206 16:53:34 -80.237169 6.1844 BFGS: 207 16:53:34 -80.590922 6.2128 BFGS: 208 16:53:34 -80.956968 6.2388 BFGS: 209 16:53:34 -81.334750 6.2642 BFGS: 210 16:53:34 -81.725167 6.2877 BFGS: 211 16:53:34 -82.128195 6.3144 BFGS: 212 16:53:34 -82.544738 6.3336 BFGS: 213 16:53:34 -82.972766 6.3509 BFGS: 214 16:53:34 -83.412697 6.3659 BFGS: 215 16:53:34 -83.864485 6.3784 BFGS: 216 16:53:34 -84.328346 6.3934 BFGS: 217 16:53:34 -84.804613 6.3998 BFGS: 218 16:53:34 -85.291468 6.4030 BFGS: 219 16:53:34 -85.789033 6.4026 BFGS: 220 16:53:34 -86.296945 6.3981 BFGS: 221 16:53:34 -86.815249 6.3943 BFGS: 222 16:53:34 -87.345721 6.3811 BFGS: 223 16:53:34 -87.884861 6.3609 BFGS: 224 16:53:34 -88.430710 6.3356 BFGS: 225 16:53:34 -88.984588 6.3033 BFGS: 226 16:53:34 -89.543907 6.2644 BFGS: 227 16:53:34 -90.108422 6.2228 BFGS: 228 16:53:34 -90.678263 6.1736 BFGS: 229 16:53:34 -91.251786 6.1089 BFGS: 230 16:53:34 -91.825465 6.0355 BFGS: 231 16:53:34 -92.400863 5.9507 BFGS: 232 16:53:34 -92.975895 5.8639 BFGS: 233 16:53:34 -93.550298 5.7539 BFGS: 234 16:53:34 -94.122066 5.6299 BFGS: 235 16:53:34 -94.690667 5.4902 BFGS: 236 16:53:34 -95.256902 5.3323 BFGS: 237 16:53:34 -95.817745 5.1554 BFGS: 238 16:53:34 -96.370280 4.9603 BFGS: 239 16:53:34 -96.915438 4.9282 BFGS: 240 16:53:34 -97.449643 4.9339 BFGS: 241 16:53:34 -97.972315 4.9276 BFGS: 242 16:53:34 -98.481707 4.9092 BFGS: 243 16:53:34 -98.976124 4.8953 BFGS: 244 16:53:34 -99.455822 4.8444 BFGS: 245 16:53:34 -99.914424 4.7960 BFGS: 246 16:53:34 -100.354087 4.7269 BFGS: 247 16:53:34 -100.771243 4.6475 BFGS: 248 16:53:34 -101.164370 4.5592 BFGS: 249 16:53:34 -101.533127 4.4661 BFGS: 250 16:53:34 -101.873492 4.3572 BFGS: 251 16:53:34 -102.182918 4.2530 BFGS: 252 16:53:34 -102.460234 4.1517 BFGS: 253 16:53:34 -102.703274 4.0627 BFGS: 254 16:53:34 -102.911069 4.0312 BFGS: 255 16:53:34 -103.073789 4.4255 BFGS: 256 16:53:34 -103.202604 5.6345 BFGS: 257 16:53:34 -103.317253 6.8954 BFGS: 258 16:53:34 -103.454739 8.0298 BFGS: 259 16:53:34 -103.699543 9.0720 BFGS: 260 16:53:34 -104.063701 9.3270 BFGS: 261 16:53:34 -104.437472 8.8591 BFGS: 262 16:53:34 -104.862513 8.4664 BFGS: 263 16:53:34 -105.349384 8.2221 BFGS: 264 16:53:34 -105.818895 8.0957 BFGS: 265 16:53:34 -106.286521 8.3842 BFGS: 266 16:53:34 -106.756103 8.8154 BFGS: 267 16:53:34 -107.230935 9.2608 BFGS: 268 16:53:35 -107.704412 9.6437 BFGS: 269 16:53:35 -108.200716 10.0546 BFGS: 270 16:53:35 -108.700215 10.3975 BFGS: 271 16:53:35 -109.222373 10.7363 BFGS: 272 16:53:35 -109.740250 11.0241 BFGS: 273 16:53:35 -110.248265 11.2423 BFGS: 274 16:53:35 -110.746945 11.4063 BFGS: 275 16:53:35 -111.219237 11.5019 BFGS: 276 16:53:35 -111.661141 11.5382 BFGS: 277 16:53:35 -112.072890 11.5088 BFGS: 278 16:53:35 -112.454342 11.4527 BFGS: 279 16:53:35 -112.807151 11.3274 BFGS: 280 16:53:35 -113.129473 11.1790 BFGS: 281 16:53:35 -113.423669 10.9810 BFGS: 282 16:53:35 -113.689228 10.7720 BFGS: 283 16:53:35 -113.927885 10.5145 BFGS: 284 16:53:35 -114.139026 10.2566 BFGS: 285 16:53:35 -114.324827 9.9554 BFGS: 286 16:53:35 -114.485194 9.6670 BFGS: 287 16:53:35 -114.622514 9.3268 BFGS: 288 16:53:35 -114.737076 9.1052 BFGS: 289 16:53:35 -114.832228 8.9226 BFGS: 290 16:53:35 -114.909020 8.6753 BFGS: 291 16:53:35 -114.973944 8.4910 BFGS: 292 16:53:35 -115.030290 8.1305 BFGS: 293 16:53:35 -115.093610 8.0022 BFGS: 294 16:53:35 -115.183174 7.5478 BFGS: 295 16:53:35 -115.356126 7.1409 BFGS: 296 16:53:35 -115.706517 6.4973 BFGS: 297 16:53:35 -116.498358 5.4008 BFGS: 298 16:53:35 -118.448193 6.1657 BFGS: 299 16:53:35 -119.102519 5.9323 BFGS: 300 16:53:35 -119.523393 5.5790 BFGS: 301 16:53:35 -119.860236 5.1991 BFGS: 302 16:53:35 -120.152935 4.7884 BFGS: 303 16:53:35 -120.411624 4.3597 BFGS: 304 16:53:35 -120.642887 3.9078 BFGS: 305 16:53:35 -120.847304 3.4334 BFGS: 306 16:53:35 -121.025810 2.9423 BFGS: 307 16:53:35 -121.177832 2.4147 BFGS: 308 16:53:35 -121.301250 1.8548 BFGS: 309 16:53:35 -121.395451 1.2569 BFGS: 310 16:53:35 -121.457904 0.6277 BFGS: 311 16:53:35 -121.487171 0.5433 BFGS: 312 16:53:35 -121.489231 0.5801 BFGS: 313 16:53:35 -121.489356 0.5843 BFGS: 314 16:53:35 -121.489743 0.6063 BFGS: 315 16:53:35 -121.489989 0.6183 BFGS: 316 16:53:35 -121.490822 0.6448 BFGS: 317 16:53:35 -121.492759 0.6830 BFGS: 318 16:53:35 -121.498086 0.7493 BFGS: 319 16:53:35 -121.511959 0.8594 BFGS: 320 16:53:35 -121.531858 0.9524 BFGS: 321 16:53:35 -121.554007 1.0209 BFGS: 322 16:53:35 -121.577961 1.0772 BFGS: 323 16:53:35 -121.603196 1.1268 BFGS: 324 16:53:35 -121.629274 1.1728 BFGS: 325 16:53:35 -121.655749 1.2354 BFGS: 326 16:53:35 -121.683633 1.2800 BFGS: 327 16:53:35 -121.712086 1.3226 BFGS: 328 16:53:35 -121.741233 1.3643 BFGS: 329 16:53:35 -121.771188 1.4049 BFGS: 330 16:53:35 -121.802055 1.4445 BFGS: 331 16:53:35 -121.834063 1.4853 BFGS: 332 16:53:35 -121.867320 1.5231 BFGS: 333 16:53:35 -121.901750 1.5684 BFGS: 334 16:53:35 -121.937975 1.6035 BFGS: 335 16:53:35 -121.975444 1.6376 BFGS: 336 16:53:35 -122.014253 1.6707 BFGS: 337 16:53:35 -122.054447 1.7028 BFGS: 338 16:53:35 -122.096061 1.7339 BFGS: 339 16:53:35 -122.139125 1.7641 BFGS: 340 16:53:35 -122.183663 1.7934 BFGS: 341 16:53:35 -122.229695 1.8219 BFGS: 342 16:53:35 -122.277237 1.8495 BFGS: 343 16:53:35 -122.326301 1.8764 BFGS: 344 16:53:35 -122.376897 1.9025 BFGS: 345 16:53:35 -122.429032 1.9279 BFGS: 346 16:53:35 -122.482710 1.9525 BFGS: 347 16:53:35 -122.537935 1.9766 BFGS: 348 16:53:35 -122.594709 2.0000 BFGS: 349 16:53:36 -122.653034 2.0229 BFGS: 350 16:53:36 -122.712909 2.0452 BFGS: 351 16:53:36 -122.774335 2.0670 BFGS: 352 16:53:36 -122.837312 2.0884 BFGS: 353 16:53:36 -122.901847 2.1132 BFGS: 354 16:53:36 -122.968305 2.1343 BFGS: 355 16:53:36 -123.036284 2.1545 BFGS: 356 16:53:36 -123.105909 2.1779 BFGS: 357 16:53:36 -123.177139 2.1970 BFGS: 358 16:53:36 -123.249930 2.2159 BFGS: 359 16:53:36 -123.324279 2.2347 BFGS: 360 16:53:36 -123.400188 2.2532 BFGS: 361 16:53:36 -123.477661 2.2715 BFGS: 362 16:53:36 -123.556703 2.2896 BFGS: 363 16:53:36 -123.637320 2.3075 BFGS: 364 16:53:36 -123.719520 2.3253 BFGS: 365 16:53:36 -123.803373 2.3449 BFGS: 366 16:53:36 -123.888957 2.3627 BFGS: 367 16:53:36 -123.976113 2.3803 BFGS: 368 16:53:36 -124.064887 2.3978 BFGS: 369 16:53:36 -124.155296 2.4153 BFGS: 370 16:53:36 -124.247354 2.4327 BFGS: 371 16:53:36 -124.341076 2.4502 BFGS: 372 16:53:36 -124.436796 2.4758 BFGS: 373 16:53:36 -124.534368 2.4931 BFGS: 374 16:53:36 -124.633626 2.5107 BFGS: 375 16:53:36 -124.734716 2.5391 BFGS: 376 16:53:36 -124.838137 2.5633 BFGS: 377 16:53:36 -124.943396 2.5805 BFGS: 378 16:53:36 -125.050591 2.6004 BFGS: 379 16:53:36 -125.159724 2.6197 BFGS: 380 16:53:36 -125.270715 2.6388 BFGS: 381 16:53:36 -125.383602 2.6579 BFGS: 382 16:53:36 -125.498422 2.6773 BFGS: 383 16:53:36 -125.615212 2.6971 BFGS: 384 16:53:36 -125.734007 2.7172 BFGS: 385 16:53:36 -125.854844 2.7376 BFGS: 386 16:53:36 -125.977762 2.7585 BFGS: 387 16:53:36 -126.102804 2.7798 BFGS: 388 16:53:36 -126.230011 2.8016 BFGS: 389 16:53:36 -126.359428 2.8239 BFGS: 390 16:53:36 -126.491103 2.8467 BFGS: 391 16:53:36 -126.625085 2.8701 BFGS: 392 16:53:36 -126.761423 2.8941 BFGS: 393 16:53:36 -126.900172 2.9187 BFGS: 394 16:53:36 -127.041386 2.9439 BFGS: 395 16:53:36 -127.185191 2.9767 BFGS: 396 16:53:36 -127.331754 3.0029 BFGS: 397 16:53:36 -127.480984 3.0302 BFGS: 398 16:53:36 -127.632970 3.0658 BFGS: 399 16:53:36 -127.788136 3.0948 BFGS: 400 16:53:36 -127.946103 3.1247 BFGS: 401 16:53:36 -128.106992 3.1556 BFGS: 402 16:53:36 -128.270879 3.1873 BFGS: 403 16:53:36 -128.437840 3.2201 BFGS: 404 16:53:36 -128.608302 3.2686 BFGS: 405 16:53:36 -128.782475 3.3033 BFGS: 406 16:53:36 -128.959910 3.3392 BFGS: 407 16:53:36 -129.140768 3.3763 BFGS: 408 16:53:36 -129.325136 3.4146 BFGS: 409 16:53:36 -129.513106 3.4541 BFGS: 410 16:53:36 -129.704985 3.5021 BFGS: 411 16:53:36 -129.900790 3.5440 BFGS: 412 16:53:36 -130.100513 3.5872 BFGS: 413 16:53:36 -130.304265 3.6320 BFGS: 414 16:53:36 -130.512142 3.6782 BFGS: 415 16:53:36 -130.724257 3.7260 BFGS: 416 16:53:36 -130.940724 3.7753 BFGS: 417 16:53:36 -131.161756 3.8328 BFGS: 418 16:53:36 -131.387485 3.8846 BFGS: 419 16:53:36 -131.617972 3.9385 BFGS: 420 16:53:36 -131.853326 3.9944 BFGS: 421 16:53:37 -132.093779 4.0555 BFGS: 422 16:53:37 -132.339487 4.1156 BFGS: 423 16:53:37 -132.590410 4.1770 BFGS: 424 16:53:37 -132.846741 4.2402 BFGS: 425 16:53:37 -133.108628 4.3054 BFGS: 426 16:53:37 -133.376319 4.3738 BFGS: 427 16:53:37 -133.649920 4.4430 BFGS: 428 16:53:37 -133.929498 4.5140 BFGS: 429 16:53:37 -134.215266 4.5873 BFGS: 430 16:53:37 -134.507376 4.6628 BFGS: 431 16:53:37 -134.805999 4.7492 BFGS: 432 16:53:37 -135.112275 4.8429 BFGS: 433 16:53:37 -135.425379 4.9243 BFGS: 434 16:53:37 -135.745582 5.0086 BFGS: 435 16:53:37 -136.073029 5.0955 BFGS: 436 16:53:37 -136.407877 5.1847 BFGS: 437 16:53:37 -136.750553 5.2806 BFGS: 438 16:53:37 -137.101034 5.3747 BFGS: 439 16:53:37 -137.459490 5.4774 BFGS: 440 16:53:37 -137.826193 5.5752 BFGS: 441 16:53:37 -138.201478 5.6843 BFGS: 442 16:53:37 -138.585635 5.7880 BFGS: 443 16:53:37 -138.978404 5.8936 BFGS: 444 16:53:37 -139.379995 6.0011 BFGS: 445 16:53:37 -139.790573 6.1106 BFGS: 446 16:53:37 -140.210297 6.2220 BFGS: 447 16:53:37 -140.639703 6.3436 BFGS: 448 16:53:37 -141.078762 6.4588 BFGS: 449 16:53:37 -141.527361 6.5754 BFGS: 450 16:53:37 -141.985638 6.6932 BFGS: 451 16:53:37 -142.453914 6.8185 BFGS: 452 16:53:37 -142.932746 6.9474 BFGS: 453 16:53:37 -143.421494 7.0679 BFGS: 454 16:53:37 -143.920138 7.1885 BFGS: 455 16:53:37 -144.428689 7.3086 BFGS: 456 16:53:37 -144.947102 7.4280 BFGS: 457 16:53:37 -145.475289 7.5461 BFGS: 458 16:53:37 -146.013112 7.6623 BFGS: 459 16:53:37 -146.560378 7.7759 BFGS: 460 16:53:37 -147.116836 7.8863 BFGS: 461 16:53:37 -147.682198 7.9988 BFGS: 462 16:53:37 -148.256464 8.1072 BFGS: 463 16:53:37 -148.839090 8.2027 BFGS: 464 16:53:37 -149.429100 8.2984 BFGS: 465 16:53:37 -150.026434 8.3786 BFGS: 466 16:53:37 -150.629645 8.4485 BFGS: 467 16:53:37 -151.237894 8.5069 BFGS: 468 16:53:37 -151.850112 8.5522 BFGS: 469 16:53:37 -152.465091 8.5823 BFGS: 470 16:53:37 -153.081464 8.5953 BFGS: 471 16:53:37 -153.697693 8.5890 BFGS: 472 16:53:37 -154.312130 8.5611 BFGS: 473 16:53:37 -154.923061 8.5090 BFGS: 474 16:53:37 -155.528924 8.4364 BFGS: 475 16:53:37 -156.127489 8.3288 BFGS: 476 16:53:37 -156.716947 8.2084 BFGS: 477 16:53:37 -157.295163 8.0331 BFGS: 478 16:53:37 -157.858035 7.8320 BFGS: 479 16:53:37 -158.403633 7.5765 BFGS: 480 16:53:37 -158.928536 7.2827 BFGS: 481 16:53:37 -159.429558 6.9331 BFGS: 482 16:53:37 -159.902680 6.5305 BFGS: 483 16:53:37 -160.344208 6.0709 BFGS: 484 16:53:37 -160.750074 5.5501 BFGS: 485 16:53:37 -161.116039 4.9639 BFGS: 486 16:53:37 -161.437649 4.3083 BFGS: 487 16:53:38 -161.710265 3.5792 BFGS: 488 16:53:38 -161.929075 2.7725 BFGS: 489 16:53:38 -162.089121 1.8847 BFGS: 490 16:53:38 -162.185347 0.9128 BFGS: 491 16:53:38 -162.213106 0.0786 BFGS: 492 16:53:38 -162.213296 0.0104 BFGS: 493 16:53:38 -162.213297 0.0090 BFGS: 494 16:53:38 -162.213297 0.0095 BFGS: 495 16:53:38 -162.213300 0.0104 BFGS: 496 16:53:38 -162.213302 0.0081 BFGS: 497 16:53:38 -162.213304 0.0036 BFGS: 498 16:53:38 -162.213304 0.0009 BFGS: 499 16:53:38 -162.213304 0.0001 BFGS: 500 16:53:38 -162.213304 0.0000 BFGS: 501 16:53:38 -162.213304 0.0000 BFGS: 502 16:53:38 -162.213304 0.0000 BFGS: 503 16:53:38 -162.213304 0.0000 BFGS: 504 16:53:38 -162.213304 0.0000 Minimization converged after 504 steps. Maximum force component: 2.3058629584002535e-10 eV/Angstrom Maximum stress component: 2.366245917045561e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[5.20803622e-34 1.32791024e-01 3.67208976e-01] [0.00000000e+00 8.67208976e-01 3.67208976e-01] [6.58287657e-35 1.32791024e-01 6.32791024e-01] [0.00000000e+00 8.67208976e-01 6.32791024e-01] [8.96605545e-34 6.32791024e-01 8.67208976e-01] [0.00000000e+00 3.67208976e-01 8.67208976e-01] [9.74654190e-34 6.32791024e-01 1.32791024e-01] [0.00000000e+00 3.67208976e-01 1.32791024e-01] [5.00000000e-01 1.32791024e-01 8.67208976e-01] [5.00000000e-01 8.67208976e-01 8.67208976e-01] [5.00000000e-01 1.32791024e-01 1.32791024e-01] [5.00000000e-01 8.67208976e-01 1.32791024e-01] [5.00000000e-01 6.32791024e-01 3.67208976e-01] [5.00000000e-01 3.67208976e-01 3.67208976e-01] [5.00000000e-01 6.32791024e-01 6.32791024e-01] [5.00000000e-01 3.67208976e-01 6.32791024e-01]] cellpar = Cell([[2.688210092061739, 1.3491889048963578e-51, 1.1157437560195576e-36], [3.797754460349619e-54, 9.905879849965409, -3.5341131001627874e-15], [5.114625430582237e-38, -2.0574166693417725e-15, 9.905879849829065]]) forces = [[ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11] [ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11] [ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11] [ 8.16921950e-50 -2.30586296e-10 1.58219420e-11] [ 2.65077981e-31 2.30586296e-10 1.58219420e-11] [-8.16921950e-50 -2.30586296e-10 -1.58219420e-11] [-2.65077981e-31 2.30586296e-10 -1.58219420e-11]] stress = [-1.08936888e-10 -2.71313896e-11 -2.36624592e-10 -4.04924566e-26 -5.78594378e-35 -1.28473760e-50] energy per atom = -10.138331491747712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_m, while relaxed is A_tI8_139_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.