element(s): ['F', 'I'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.752', '1.5132576', '2.2066498', '0.3772821', '0.526946', '0.047678561', '0.63287572', '0.083643218', '0.52324267', '0.63297546'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'I'] representative atom coordinates = [[0.3772821 0.25 0.526946 ] [0.08364322 0.52324267 0.63297546] [0.04767856 0.25 0.63287572]] spacegroup = 62 cell = [[4.752, 0, 0], [0, 7.191, 0], [0, 0, 10.486]] ========================================= Step Time Energy fmax BFGS: 0 15:27:50 -26.915561 2.469205 BFGS: 1 15:27:50 -27.232054 1.383621 BFGS: 2 15:27:50 -27.451972 1.512996 BFGS: 3 15:27:50 -27.773481 1.701193 BFGS: 4 15:27:50 -28.101215 1.845833 BFGS: 5 15:27:50 -28.519408 1.920592 BFGS: 6 15:27:50 -28.957765 1.962293 BFGS: 7 15:27:50 -29.396504 1.969136 BFGS: 8 15:27:50 -29.821770 1.930418 BFGS: 9 15:27:50 -30.222355 1.830303 BFGS: 10 15:27:50 -30.589533 1.718590 BFGS: 11 15:27:50 -30.919554 1.602781 BFGS: 12 15:27:50 -31.209373 1.371252 BFGS: 13 15:27:50 -31.444870 1.113971 BFGS: 14 15:27:50 -31.613191 0.988648 BFGS: 15 15:27:50 -31.747617 1.234973 BFGS: 16 15:27:50 -31.884204 1.496667 BFGS: 17 15:27:50 -32.033200 1.752718 BFGS: 18 15:27:50 -32.190962 2.013389 BFGS: 19 15:27:50 -32.409921 2.221400 BFGS: 20 15:27:50 -32.707662 2.340499 BFGS: 21 15:27:50 -33.089884 2.378265 BFGS: 22 15:27:50 -33.541760 2.341821 BFGS: 23 15:27:50 -34.053801 2.256275 BFGS: 24 15:27:50 -34.617226 2.137052 BFGS: 25 15:27:50 -35.226787 2.036413 BFGS: 26 15:27:50 -35.880646 2.152543 BFGS: 27 15:27:50 -36.577455 2.270108 BFGS: 28 15:27:50 -37.288018 2.354506 BFGS: 29 15:27:50 -37.999287 2.362926 BFGS: 30 15:27:50 -38.697208 2.252037 BFGS: 31 15:27:50 -39.368520 1.978886 BFGS: 32 15:27:50 -40.001897 1.715166 BFGS: 33 15:27:50 -40.596944 1.806866 BFGS: 34 15:27:50 -41.144983 2.020129 BFGS: 35 15:27:51 -41.606386 2.453405 BFGS: 36 15:27:51 -41.986576 2.799858 BFGS: 37 15:27:51 -42.323258 3.077072 BFGS: 38 15:27:51 -42.638539 3.306660 BFGS: 39 15:27:51 -42.943011 3.499400 BFGS: 40 15:27:51 -43.242573 3.663015 BFGS: 41 15:27:51 -43.539661 3.797294 BFGS: 42 15:27:51 -43.835294 3.904163 BFGS: 43 15:27:51 -44.129175 3.982096 BFGS: 44 15:27:51 -44.420369 4.029125 BFGS: 45 15:27:51 -44.707270 4.043725 BFGS: 46 15:27:51 -44.988120 4.026125 BFGS: 47 15:27:51 -45.261836 3.981365 BFGS: 48 15:27:51 -45.528462 3.912203 BFGS: 49 15:27:51 -45.790107 3.832886 BFGS: 50 15:27:51 -46.049924 3.747479 BFGS: 51 15:27:51 -46.310560 3.661368 BFGS: 52 15:27:51 -46.574133 3.578274 BFGS: 53 15:27:51 -46.842234 3.500035 BFGS: 54 15:27:51 -47.112919 3.420718 BFGS: 55 15:27:51 -47.360529 3.291206 BFGS: 56 15:27:51 -47.835638 3.585235 BFGS: 57 15:27:51 -48.260490 3.748677 BFGS: 58 15:27:51 -48.670824 3.810341 BFGS: 59 15:27:51 -49.106269 3.856908 BFGS: 60 15:27:51 -49.565253 3.901094 BFGS: 61 15:27:51 -50.046500 3.944998 BFGS: 62 15:27:51 -50.552740 3.994897 BFGS: 63 15:27:51 -51.086987 4.040260 BFGS: 64 15:27:51 -51.651564 4.087648 BFGS: 65 15:27:51 -52.247776 4.134320 BFGS: 66 15:27:51 -52.876101 4.181030 BFGS: 67 15:27:51 -53.536028 4.227320 BFGS: 68 15:27:51 -54.224919 4.272401 BFGS: 69 15:27:51 -54.936952 4.315386 BFGS: 70 15:27:51 -55.662651 4.354653 BFGS: 71 15:27:51 -56.388078 4.387383 BFGS: 72 15:27:51 -57.097668 4.412058 BFGS: 73 15:27:51 -57.774613 4.423841 BFGS: 74 15:27:51 -58.406493 4.418509 BFGS: 75 15:27:52 -58.986203 4.391861 BFGS: 76 15:27:52 -59.514036 4.346236 BFGS: 77 15:27:52 -59.995705 4.275433 BFGS: 78 15:27:52 -60.432127 4.176439 BFGS: 79 15:27:52 -60.814677 4.066288 BFGS: 80 15:27:52 -61.159458 3.955653 BFGS: 81 15:27:52 -61.479093 3.840255 BFGS: 82 15:27:52 -61.782809 3.727882 BFGS: 83 15:27:52 -62.077435 3.611942 BFGS: 84 15:27:52 -62.367851 3.501461 BFGS: 85 15:27:53 -62.656109 3.383236 BFGS: 86 15:27:53 -62.944820 3.269487 BFGS: 87 15:27:53 -63.234794 3.202404 BFGS: 88 15:27:53 -63.527020 3.252257 BFGS: 89 15:27:53 -63.821706 3.294743 BFGS: 90 15:27:53 -64.118712 3.332973 BFGS: 91 15:27:53 -64.418160 3.367517 BFGS: 92 15:27:53 -64.715259 3.403539 BFGS: 93 15:27:53 -65.008350 3.433053 BFGS: 94 15:27:53 -65.294489 3.463621 BFGS: 95 15:27:53 -65.570922 3.486126 BFGS: 96 15:27:53 -65.833336 3.512353 BFGS: 97 15:27:53 -66.079381 3.524019 BFGS: 98 15:27:53 -66.307683 3.544489 BFGS: 99 15:27:53 -66.524922 3.521713 BFGS: 100 15:27:53 -66.741295 3.531012 BFGS: 101 15:27:53 -66.975483 3.415490 BFGS: 102 15:27:53 -67.223238 3.446685 BFGS: 103 15:27:53 -67.502295 3.280825 BFGS: 104 15:27:53 -67.798544 3.340650 BFGS: 105 15:27:53 -68.115909 3.537925 BFGS: 106 15:27:53 -68.449216 3.700785 BFGS: 107 15:27:53 -68.803424 3.835540 BFGS: 108 15:27:53 -69.197651 4.410349 BFGS: 109 15:27:53 -69.693477 5.350244 BFGS: 110 15:27:53 -70.388310 6.329938 BFGS: 111 15:27:53 -71.173128 6.727597 BFGS: 112 15:27:53 -72.008958 6.860253 BFGS: 113 15:27:53 -72.781275 6.724520 BFGS: 114 15:27:53 -73.527721 6.726384 BFGS: 115 15:27:53 -74.239673 6.433843 BFGS: 116 15:27:53 -74.966827 6.254456 BFGS: 117 15:27:53 -75.690540 5.911372 BFGS: 118 15:27:53 -76.432010 5.638047 BFGS: 119 15:27:53 -77.185763 5.615408 BFGS: 120 15:27:54 -77.907614 5.579378 BFGS: 121 15:27:54 -78.604985 6.086173 BFGS: 122 15:27:54 -79.290139 6.535802 BFGS: 123 15:27:54 -79.989827 6.939163 BFGS: 124 15:27:54 -80.733333 7.310169 BFGS: 125 15:27:54 -81.547088 7.663647 BFGS: 126 15:27:54 -82.447630 8.007171 BFGS: 127 15:27:54 -83.435311 8.339749 BFGS: 128 15:27:54 -84.491284 8.648768 BFGS: 129 15:27:54 -85.477799 8.893792 BFGS: 130 15:27:54 -86.344905 9.064864 BFGS: 131 15:27:54 -87.149470 9.184200 BFGS: 132 15:27:54 -87.934666 9.259407 BFGS: 133 15:27:54 -88.723308 9.283710 BFGS: 134 15:27:54 -89.523949 9.255079 BFGS: 135 15:27:54 -90.333354 9.151577 BFGS: 136 15:27:54 -91.143385 8.961576 BFGS: 137 15:27:54 -91.939128 8.676065 BFGS: 138 15:27:54 -92.689620 8.318705 BFGS: 139 15:27:54 -93.407606 7.941912 BFGS: 140 15:27:54 -94.107834 7.592386 BFGS: 141 15:27:54 -94.806103 7.290545 BFGS: 142 15:27:54 -95.513931 7.034014 BFGS: 143 15:27:54 -96.240874 6.817819 BFGS: 144 15:27:54 -96.988972 6.800720 BFGS: 145 15:27:54 -97.758696 6.866547 BFGS: 146 15:27:54 -98.538572 6.916149 BFGS: 147 15:27:54 -99.321056 6.951715 BFGS: 148 15:27:54 -100.104564 6.968581 BFGS: 149 15:27:54 -100.890597 6.973959 BFGS: 150 15:27:54 -101.677484 6.952582 BFGS: 151 15:27:54 -102.468957 6.917002 BFGS: 152 15:27:54 -103.261269 6.863854 BFGS: 153 15:27:54 -104.054946 6.776138 BFGS: 154 15:27:54 -104.851383 6.659883 BFGS: 155 15:27:54 -105.645004 6.515733 BFGS: 156 15:27:54 -106.431866 6.346326 BFGS: 157 15:27:55 -107.208790 6.153444 BFGS: 158 15:27:55 -107.978372 5.952063 BFGS: 159 15:27:55 -108.744332 5.734737 BFGS: 160 15:27:55 -109.515813 5.534475 BFGS: 161 15:27:55 -110.293774 5.327967 BFGS: 162 15:27:55 -111.089268 5.144831 BFGS: 163 15:27:55 -111.899649 4.992876 BFGS: 164 15:27:55 -112.722834 4.886905 BFGS: 165 15:27:55 -113.548429 4.813086 BFGS: 166 15:27:55 -114.367937 4.777572 BFGS: 167 15:27:55 -115.168603 4.773247 BFGS: 168 15:27:55 -115.939944 4.784961 BFGS: 169 15:27:55 -116.676974 4.814978 BFGS: 170 15:27:55 -117.375183 4.856583 BFGS: 171 15:27:55 -118.035835 4.889213 BFGS: 172 15:27:55 -118.664891 4.901458 BFGS: 173 15:27:55 -119.268804 4.905005 BFGS: 174 15:27:55 -119.851538 4.899268 BFGS: 175 15:27:55 -120.418550 4.896017 BFGS: 176 15:27:55 -120.973099 4.887014 BFGS: 177 15:27:55 -121.519714 4.874684 BFGS: 178 15:27:55 -122.060494 4.851558 BFGS: 179 15:27:55 -122.598361 4.812598 BFGS: 180 15:27:55 -123.136547 4.775335 BFGS: 181 15:27:55 -123.674264 4.707384 BFGS: 182 15:27:55 -124.217765 4.644752 BFGS: 183 15:27:55 -124.762302 4.539234 BFGS: 184 15:27:55 -125.315440 4.659258 BFGS: 185 15:27:56 -125.875767 5.028579 BFGS: 186 15:27:56 -126.445941 5.417418 BFGS: 187 15:27:56 -127.027067 5.818125 BFGS: 188 15:27:56 -127.618087 6.221403 BFGS: 189 15:27:56 -128.216556 6.639865 BFGS: 190 15:27:56 -128.817848 7.059452 BFGS: 191 15:27:56 -129.418625 7.476703 BFGS: 192 15:27:56 -130.016323 7.867858 BFGS: 193 15:27:56 -130.600784 8.248190 BFGS: 194 15:27:56 -131.171245 8.590556 BFGS: 195 15:27:56 -131.720670 8.883368 BFGS: 196 15:27:56 -132.243312 9.104437 BFGS: 197 15:27:56 -132.735311 9.214846 BFGS: 198 15:27:56 -133.197538 9.148771 BFGS: 199 15:27:56 -133.588876 8.800498 BFGS: 200 15:27:56 -133.943718 8.147966 BFGS: 201 15:27:56 -134.326932 7.137219 BFGS: 202 15:27:56 -134.757112 5.978053 BFGS: 203 15:27:56 -135.193733 4.667751 BFGS: 204 15:27:56 -135.767843 3.621012 BFGS: 205 15:27:56 -136.351402 3.296772 BFGS: 206 15:27:56 -136.914769 3.365296 BFGS: 207 15:27:56 -137.472328 3.398136 BFGS: 208 15:27:56 -138.008819 3.479570 BFGS: 209 15:27:57 -138.536139 3.534251 BFGS: 210 15:27:57 -139.043312 3.617405 BFGS: 211 15:27:57 -139.540641 3.685006 BFGS: 212 15:27:57 -140.019182 3.778102 BFGS: 213 15:27:57 -140.491099 3.846044 BFGS: 214 15:27:57 -140.948930 3.930210 BFGS: 215 15:27:57 -141.399961 3.996329 BFGS: 216 15:27:57 -141.840377 4.119805 BFGS: 217 15:27:57 -142.276474 4.535847 BFGS: 218 15:27:57 -142.704489 4.916561 BFGS: 219 15:27:57 -143.130690 5.277475 BFGS: 220 15:27:57 -143.553447 5.623445 BFGS: 221 15:27:57 -143.973827 5.940613 BFGS: 222 15:27:57 -144.394345 6.244725 BFGS: 223 15:27:57 -144.815874 6.535629 BFGS: 224 15:27:57 -145.220351 6.907049 BFGS: 225 15:27:57 -145.691975 7.016113 BFGS: 226 15:27:57 -146.127651 7.208337 BFGS: 227 15:27:57 -146.687609 7.172197 BFGS: 228 15:27:57 -147.288302 7.031459 BFGS: 229 15:27:57 -147.806573 7.076336 BFGS: 230 15:27:57 -148.338178 7.154346 BFGS: 231 15:27:58 -148.881655 7.209816 BFGS: 232 15:27:58 -149.445234 7.261494 BFGS: 233 15:27:58 -150.026307 7.301891 BFGS: 234 15:27:58 -150.619831 7.325959 BFGS: 235 15:27:58 -151.235844 7.338786 BFGS: 236 15:27:58 -151.860199 7.341111 BFGS: 237 15:27:58 -152.499341 7.341187 BFGS: 238 15:27:58 -153.151189 7.328496 BFGS: 239 15:27:58 -153.820897 7.301816 BFGS: 240 15:27:58 -154.506768 7.251307 BFGS: 241 15:27:58 -155.220505 7.172601 BFGS: 242 15:27:58 -155.965369 7.053312 BFGS: 243 15:27:58 -156.747351 6.867311 BFGS: 244 15:27:58 -157.494184 6.624885 BFGS: 245 15:27:58 -158.192832 6.303951 BFGS: 246 15:27:58 -158.850389 5.924276 BFGS: 247 15:27:58 -159.467057 5.458970 BFGS: 248 15:27:58 -160.041630 4.919484 BFGS: 249 15:27:58 -160.566879 4.289859 BFGS: 250 15:27:58 -161.032614 3.574118 BFGS: 251 15:27:58 -161.425311 3.495988 BFGS: 252 15:27:59 -161.732476 3.482465 BFGS: 253 15:27:59 -161.957847 3.338702 BFGS: 254 15:27:59 -162.129725 3.074032 BFGS: 255 15:27:59 -162.445240 2.602778 BFGS: 256 15:27:59 -162.761664 2.409585 BFGS: 257 15:27:59 -163.084149 2.199120 BFGS: 258 15:27:59 -163.324754 2.149923 BFGS: 259 15:27:59 -163.491271 2.055247 BFGS: 260 15:27:59 -163.679562 1.466367 BFGS: 261 15:27:59 -163.767304 0.718070 BFGS: 262 15:27:59 -163.817174 0.946070 BFGS: 263 15:27:59 -163.928446 1.359670 BFGS: 264 15:27:59 -164.079817 1.827476 BFGS: 265 15:27:59 -164.245343 2.162521 BFGS: 266 15:27:59 -164.417671 2.652145 BFGS: 267 15:27:59 -164.587471 3.072865 BFGS: 268 15:27:59 -164.751465 3.448126 BFGS: 269 15:27:59 -164.905478 4.241550 BFGS: 270 15:27:59 -165.052546 5.102699 BFGS: 271 15:28:00 -165.200110 6.017962 BFGS: 272 15:28:00 -165.359770 6.979266 BFGS: 273 15:28:00 -165.554755 7.945995 BFGS: 274 15:28:00 -165.812197 8.857874 BFGS: 275 15:28:00 -166.143350 9.669125 BFGS: 276 15:28:00 -166.529276 10.437272 BFGS: 277 15:28:00 -166.977105 11.193179 BFGS: 278 15:28:00 -167.504121 11.960133 BFGS: 279 15:28:00 -168.200933 12.870824 BFGS: 280 15:28:00 -168.973025 13.242678 BFGS: 281 15:28:00 -169.677000 11.938027 BFGS: 282 15:28:00 -170.349553 10.315606 BFGS: 283 15:28:00 -170.766010 8.860864 BFGS: 284 15:28:00 -171.431681 7.359719 BFGS: 285 15:28:00 -172.179570 5.844641 BFGS: 286 15:28:00 -173.225373 4.565772 BFGS: 287 15:28:00 -174.305822 4.425162 BFGS: 288 15:28:00 -175.264054 4.405192 BFGS: 289 15:28:01 -176.129774 4.524771 BFGS: 290 15:28:01 -176.883862 4.613828 BFGS: 291 15:28:01 -177.489241 4.586121 BFGS: 292 15:28:01 -177.906938 4.291682 BFGS: 293 15:28:01 -178.139179 3.408034 BFGS: 294 15:28:01 -178.271566 2.525456 BFGS: 295 15:28:01 -178.546242 1.928961 BFGS: 296 15:28:01 -178.754230 1.913641 BFGS: 297 15:28:01 -178.960267 1.897688 BFGS: 298 15:28:01 -179.172931 1.962687 BFGS: 299 15:28:01 -179.400247 1.990546 BFGS: 300 15:28:01 -179.649145 2.020904 BFGS: 301 15:28:01 -179.928580 2.028124 BFGS: 302 15:28:01 -180.252075 2.564322 BFGS: 303 15:28:01 -180.643364 3.286790 BFGS: 304 15:28:01 -181.132128 4.108527 BFGS: 305 15:28:01 -181.598952 4.726477 BFGS: 306 15:28:01 -182.065012 5.173654 BFGS: 307 15:28:01 -182.532316 5.432055 BFGS: 308 15:28:02 -182.998331 5.527648 BFGS: 309 15:28:02 -183.453523 5.458560 BFGS: 310 15:28:02 -183.889648 5.225389 BFGS: 311 15:28:02 -184.292586 4.843545 BFGS: 312 15:28:02 -184.656758 4.289948 BFGS: 313 15:28:02 -184.972601 3.525075 BFGS: 314 15:28:02 -185.241174 2.440246 BFGS: 315 15:28:02 -185.387896 1.452155 BFGS: 316 15:28:02 -185.471590 0.604070 BFGS: 317 15:28:02 -185.490017 0.216391 BFGS: 318 15:28:02 -185.493802 0.162861 BFGS: 319 15:28:02 -185.495252 0.106556 BFGS: 320 15:28:02 -185.495637 0.029010 BFGS: 321 15:28:02 -185.495667 0.010863 BFGS: 322 15:28:02 -185.495676 0.004489 BFGS: 323 15:28:02 -185.495678 0.002434 BFGS: 324 15:28:02 -185.495678 0.000638 BFGS: 325 15:28:02 -185.495678 0.000199 BFGS: 326 15:28:02 -185.495678 0.000127 BFGS: 327 15:28:02 -185.495678 0.000077 BFGS: 328 15:28:02 -185.495678 0.000017 BFGS: 329 15:28:03 -185.495678 0.000003 BFGS: 330 15:28:03 -185.495678 0.000000 BFGS: 331 15:28:03 -185.495678 0.000000 BFGS: 332 15:28:03 -185.495678 0.000000 BFGS: 333 15:28:03 -185.495678 0.000000 BFGS: 334 15:28:03 -185.495678 0.000000 Minimization converged after 334 steps. Maximum force component: 1.200263855725926e-08 eV/Angstrom Maximum stress component: 9.130709706385194e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I'] basis = [[7.50000000e-01 2.50000000e-01 7.08913027e-01] [7.50000000e-01 7.50000000e-01 2.08913027e-01] [2.50000000e-01 7.50000000e-01 2.91086973e-01] [2.50000000e-01 2.50000000e-01 7.91086973e-01] [1.00000000e+00 4.47417665e-01 7.50000000e-01] [5.00000000e-01 5.52582335e-01 2.50000000e-01] [4.63185046e-12 9.47417665e-01 2.50000000e-01] [5.00000000e-01 5.25823354e-02 7.50000000e-01] [4.63185046e-12 5.52582335e-01 2.50000000e-01] [5.00000000e-01 4.47417665e-01 7.50000000e-01] [1.00000000e+00 5.25823354e-02 7.50000000e-01] [5.00000000e-01 9.47417665e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 4.57739164e-01] [2.50000000e-01 7.50000000e-01 9.57739164e-01] [7.50000000e-01 7.50000000e-01 5.42260836e-01] [7.50000000e-01 2.50000000e-01 4.22608360e-02]] cellpar = Cell([[2.521286295899759, -1.080683289967228e-35, 0.0], [-5.448095567848596e-35, 4.509113194062022, 0.0], [0.0, 0.0, 5.605857052633962]]) forces = [[ 7.04469196e-09 7.11412623e-30 -1.20026386e-08] [-7.04469196e-09 3.01952257e-44 -1.20026386e-08] [-7.04469196e-09 3.01952257e-44 1.20026386e-08] [ 7.04469196e-09 -3.01952257e-44 1.20026386e-08] [-1.22408174e-09 2.16790312e-09 2.88047382e-09] [ 1.22408174e-09 -2.16790312e-09 2.88047382e-09] [ 1.22408174e-09 2.16790312e-09 -2.88047382e-09] [-1.22408174e-09 -2.16790312e-09 -2.88047382e-09] [ 1.22408174e-09 -2.16790312e-09 -2.88047382e-09] [-1.22408174e-09 2.16790312e-09 -2.88047382e-09] [-1.22408174e-09 -2.16790312e-09 2.88047382e-09] [ 1.22408174e-09 2.16790312e-09 2.88047382e-09] [-1.18367825e-09 1.77853156e-30 -1.91030274e-09] [ 1.18367825e-09 -5.07352661e-45 -1.91030274e-09] [ 1.18367825e-09 -5.07352661e-45 1.91030274e-09] [-1.18367825e-09 4.44632890e-30 1.91030274e-09]] stress = [ 9.13070971e-10 -4.43622151e-10 1.10438385e-10 0.00000000e+00 0.00000000e+00 8.67355518e-33] energy per atom = -11.593479886218445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oP16_62_cd_c, while relaxed is A3B_oC16_63_ce_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.