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 15:23:15 -26.915561 2.469205 BFGS: 1 15:23:15 -27.232054 1.383621 BFGS: 2 15:23:15 -27.451972 1.512996 BFGS: 3 15:23:15 -27.773481 1.701193 BFGS: 4 15:23:15 -28.101215 1.845833 BFGS: 5 15:23:15 -28.519408 1.920592 BFGS: 6 15:23:15 -28.957765 1.962293 BFGS: 7 15:23:15 -29.396504 1.969136 BFGS: 8 15:23:15 -29.821770 1.930418 BFGS: 9 15:23:15 -30.222355 1.830303 BFGS: 10 15:23:15 -30.589533 1.718590 BFGS: 11 15:23:15 -30.919554 1.602781 BFGS: 12 15:23:15 -31.209373 1.371252 BFGS: 13 15:23:15 -31.444870 1.113971 BFGS: 14 15:23:15 -31.613191 0.988648 BFGS: 15 15:23:15 -31.747617 1.234973 BFGS: 16 15:23:15 -31.884204 1.496667 BFGS: 17 15:23:15 -32.033200 1.752718 BFGS: 18 15:23:15 -32.190962 2.013389 BFGS: 19 15:23:15 -32.409921 2.221400 BFGS: 20 15:23:15 -32.707662 2.340499 BFGS: 21 15:23:15 -33.089884 2.378265 BFGS: 22 15:23:16 -33.541760 2.341821 BFGS: 23 15:23:16 -34.053801 2.256275 BFGS: 24 15:23:16 -34.617226 2.137052 BFGS: 25 15:23:16 -35.226787 2.036413 BFGS: 26 15:23:16 -35.880646 2.152543 BFGS: 27 15:23:16 -36.577455 2.270108 BFGS: 28 15:23:16 -37.288018 2.354506 BFGS: 29 15:23:16 -37.999287 2.362926 BFGS: 30 15:23:16 -38.697208 2.252037 BFGS: 31 15:23:16 -39.368520 1.978886 BFGS: 32 15:23:16 -40.001897 1.715166 BFGS: 33 15:23:16 -40.596944 1.806866 BFGS: 34 15:23:16 -41.144983 2.020129 BFGS: 35 15:23:16 -41.606386 2.453405 BFGS: 36 15:23:16 -41.986576 2.799858 BFGS: 37 15:23:16 -42.323258 3.077072 BFGS: 38 15:23:16 -42.638539 3.306660 BFGS: 39 15:23:16 -42.943011 3.499400 BFGS: 40 15:23:16 -43.242573 3.663015 BFGS: 41 15:23:16 -43.539661 3.797294 BFGS: 42 15:23:16 -43.835294 3.904163 BFGS: 43 15:23:16 -44.129175 3.982096 BFGS: 44 15:23:16 -44.420369 4.029125 BFGS: 45 15:23:16 -44.707270 4.043725 BFGS: 46 15:23:16 -44.988120 4.026125 BFGS: 47 15:23:16 -45.261836 3.981365 BFGS: 48 15:23:16 -45.528462 3.912203 BFGS: 49 15:23:16 -45.790107 3.832886 BFGS: 50 15:23:16 -46.049924 3.747479 BFGS: 51 15:23:16 -46.310560 3.661368 BFGS: 52 15:23:16 -46.574133 3.578274 BFGS: 53 15:23:16 -46.842234 3.500035 BFGS: 54 15:23:16 -47.112919 3.420718 BFGS: 55 15:23:16 -47.360529 3.291206 BFGS: 56 15:23:16 -47.835638 3.585235 BFGS: 57 15:23:16 -48.260490 3.748677 BFGS: 58 15:23:16 -48.670824 3.810341 BFGS: 59 15:23:16 -49.106269 3.856908 BFGS: 60 15:23:16 -49.565253 3.901094 BFGS: 61 15:23:16 -50.046500 3.944998 BFGS: 62 15:23:16 -50.552740 3.994897 BFGS: 63 15:23:16 -51.086987 4.040260 BFGS: 64 15:23:16 -51.651564 4.087648 BFGS: 65 15:23:16 -52.247776 4.134320 BFGS: 66 15:23:16 -52.876101 4.181030 BFGS: 67 15:23:16 -53.536028 4.227320 BFGS: 68 15:23:16 -54.224919 4.272401 BFGS: 69 15:23:16 -54.936952 4.315386 BFGS: 70 15:23:16 -55.662651 4.354653 BFGS: 71 15:23:16 -56.388078 4.387383 BFGS: 72 15:23:16 -57.097668 4.412058 BFGS: 73 15:23:16 -57.774613 4.423841 BFGS: 74 15:23:17 -58.406493 4.418509 BFGS: 75 15:23:17 -58.986203 4.391861 BFGS: 76 15:23:17 -59.514036 4.346236 BFGS: 77 15:23:17 -59.995705 4.275433 BFGS: 78 15:23:17 -60.432127 4.176439 BFGS: 79 15:23:17 -60.814677 4.066288 BFGS: 80 15:23:17 -61.159458 3.955653 BFGS: 81 15:23:17 -61.479093 3.840255 BFGS: 82 15:23:17 -61.782809 3.727882 BFGS: 83 15:23:17 -62.077435 3.611942 BFGS: 84 15:23:17 -62.367851 3.501461 BFGS: 85 15:23:17 -62.656109 3.383236 BFGS: 86 15:23:17 -62.944820 3.269487 BFGS: 87 15:23:17 -63.234794 3.202404 BFGS: 88 15:23:17 -63.527020 3.252257 BFGS: 89 15:23:17 -63.821706 3.294743 BFGS: 90 15:23:17 -64.118712 3.332973 BFGS: 91 15:23:17 -64.418160 3.367517 BFGS: 92 15:23:17 -64.715259 3.403539 BFGS: 93 15:23:17 -65.008350 3.433053 BFGS: 94 15:23:17 -65.294489 3.463621 BFGS: 95 15:23:17 -65.570922 3.486126 BFGS: 96 15:23:17 -65.833336 3.512353 BFGS: 97 15:23:17 -66.079381 3.524019 BFGS: 98 15:23:17 -66.307683 3.544489 BFGS: 99 15:23:17 -66.524922 3.521713 BFGS: 100 15:23:17 -66.741295 3.531012 BFGS: 101 15:23:17 -66.975483 3.415490 BFGS: 102 15:23:17 -67.223238 3.446685 BFGS: 103 15:23:17 -67.502295 3.280825 BFGS: 104 15:23:17 -67.798544 3.340650 BFGS: 105 15:23:17 -68.115909 3.537925 BFGS: 106 15:23:17 -68.449216 3.700785 BFGS: 107 15:23:17 -68.803424 3.835540 BFGS: 108 15:23:17 -69.197651 4.410349 BFGS: 109 15:23:17 -69.693477 5.350244 BFGS: 110 15:23:17 -70.388310 6.329938 BFGS: 111 15:23:17 -71.173128 6.727597 BFGS: 112 15:23:17 -72.008958 6.860253 BFGS: 113 15:23:17 -72.781275 6.724520 BFGS: 114 15:23:17 -73.527721 6.726384 BFGS: 115 15:23:17 -74.239673 6.433843 BFGS: 116 15:23:18 -74.966827 6.254456 BFGS: 117 15:23:18 -75.690540 5.911372 BFGS: 118 15:23:18 -76.432010 5.638047 BFGS: 119 15:23:18 -77.185763 5.615408 BFGS: 120 15:23:18 -77.907614 5.579378 BFGS: 121 15:23:18 -78.604985 6.086173 BFGS: 122 15:23:18 -79.290139 6.535802 BFGS: 123 15:23:18 -79.989827 6.939163 BFGS: 124 15:23:18 -80.733333 7.310169 BFGS: 125 15:23:18 -81.547088 7.663647 BFGS: 126 15:23:18 -82.447630 8.007171 BFGS: 127 15:23:18 -83.435311 8.339749 BFGS: 128 15:23:18 -84.491284 8.648768 BFGS: 129 15:23:18 -85.477799 8.893792 BFGS: 130 15:23:18 -86.344905 9.064864 BFGS: 131 15:23:18 -87.149470 9.184200 BFGS: 132 15:23:18 -87.934666 9.259407 BFGS: 133 15:23:18 -88.723308 9.283710 BFGS: 134 15:23:18 -89.523949 9.255079 BFGS: 135 15:23:18 -90.333354 9.151577 BFGS: 136 15:23:18 -91.143385 8.961576 BFGS: 137 15:23:18 -91.939128 8.676065 BFGS: 138 15:23:18 -92.689620 8.318705 BFGS: 139 15:23:18 -93.407606 7.941912 BFGS: 140 15:23:18 -94.107834 7.592386 BFGS: 141 15:23:18 -94.806103 7.290545 BFGS: 142 15:23:18 -95.513931 7.034014 BFGS: 143 15:23:18 -96.240874 6.817819 BFGS: 144 15:23:18 -96.988972 6.800720 BFGS: 145 15:23:18 -97.758696 6.866547 BFGS: 146 15:23:18 -98.538572 6.916149 BFGS: 147 15:23:18 -99.321056 6.951715 BFGS: 148 15:23:18 -100.104564 6.968581 BFGS: 149 15:23:18 -100.890597 6.973959 BFGS: 150 15:23:19 -101.677484 6.952582 BFGS: 151 15:23:19 -102.468957 6.917002 BFGS: 152 15:23:19 -103.261269 6.863854 BFGS: 153 15:23:19 -104.054946 6.776138 BFGS: 154 15:23:19 -104.851383 6.659883 BFGS: 155 15:23:19 -105.645004 6.515733 BFGS: 156 15:23:19 -106.431866 6.346326 BFGS: 157 15:23:19 -107.208790 6.153444 BFGS: 158 15:23:19 -107.978372 5.952063 BFGS: 159 15:23:19 -108.744332 5.734737 BFGS: 160 15:23:19 -109.515813 5.534475 BFGS: 161 15:23:19 -110.293774 5.327967 BFGS: 162 15:23:19 -111.089268 5.144831 BFGS: 163 15:23:19 -111.899649 4.992876 BFGS: 164 15:23:19 -112.722834 4.886905 BFGS: 165 15:23:19 -113.548429 4.813086 BFGS: 166 15:23:19 -114.367937 4.777572 BFGS: 167 15:23:19 -115.168603 4.773247 BFGS: 168 15:23:19 -115.939944 4.784961 BFGS: 169 15:23:19 -116.676974 4.814978 BFGS: 170 15:23:19 -117.375183 4.856583 BFGS: 171 15:23:19 -118.035835 4.889213 BFGS: 172 15:23:19 -118.664891 4.901458 BFGS: 173 15:23:19 -119.268804 4.905005 BFGS: 174 15:23:19 -119.851538 4.899268 BFGS: 175 15:23:19 -120.418550 4.896017 BFGS: 176 15:23:19 -120.973099 4.887014 BFGS: 177 15:23:19 -121.519714 4.874684 BFGS: 178 15:23:20 -122.060494 4.851558 BFGS: 179 15:23:20 -122.598361 4.812598 BFGS: 180 15:23:20 -123.136547 4.775335 BFGS: 181 15:23:20 -123.674264 4.707384 BFGS: 182 15:23:20 -124.217765 4.644752 BFGS: 183 15:23:20 -124.762302 4.539234 BFGS: 184 15:23:20 -125.315440 4.659258 BFGS: 185 15:23:20 -125.875767 5.028579 BFGS: 186 15:23:20 -126.445941 5.417418 BFGS: 187 15:23:20 -127.027067 5.818125 BFGS: 188 15:23:20 -127.618087 6.221403 BFGS: 189 15:23:20 -128.216556 6.639865 BFGS: 190 15:23:20 -128.817848 7.059452 BFGS: 191 15:23:20 -129.418625 7.476703 BFGS: 192 15:23:20 -130.016323 7.867858 BFGS: 193 15:23:20 -130.600784 8.248190 BFGS: 194 15:23:20 -131.171245 8.590556 BFGS: 195 15:23:20 -131.720670 8.883368 BFGS: 196 15:23:20 -132.243312 9.104437 BFGS: 197 15:23:20 -132.735311 9.214846 BFGS: 198 15:23:20 -133.197538 9.148771 BFGS: 199 15:23:20 -133.588876 8.800498 BFGS: 200 15:23:20 -133.943718 8.147966 BFGS: 201 15:23:21 -134.326932 7.137219 BFGS: 202 15:23:21 -134.757112 5.978053 BFGS: 203 15:23:21 -135.193733 4.667751 BFGS: 204 15:23:21 -135.767843 3.621012 BFGS: 205 15:23:21 -136.351402 3.296772 BFGS: 206 15:23:21 -136.914769 3.365296 BFGS: 207 15:23:21 -137.472328 3.398136 BFGS: 208 15:23:21 -138.008819 3.479570 BFGS: 209 15:23:21 -138.536139 3.534251 BFGS: 210 15:23:21 -139.043312 3.617406 BFGS: 211 15:23:21 -139.540641 3.685006 BFGS: 212 15:23:21 -140.019182 3.778102 BFGS: 213 15:23:21 -140.491099 3.846044 BFGS: 214 15:23:21 -140.948930 3.930210 BFGS: 215 15:23:21 -141.399961 3.996329 BFGS: 216 15:23:21 -141.840377 4.119805 BFGS: 217 15:23:21 -142.276474 4.535847 BFGS: 218 15:23:21 -142.704489 4.916561 BFGS: 219 15:23:21 -143.130690 5.277475 BFGS: 220 15:23:21 -143.553447 5.623445 BFGS: 221 15:23:21 -143.973827 5.940613 BFGS: 222 15:23:21 -144.394345 6.244725 BFGS: 223 15:23:22 -144.815874 6.535629 BFGS: 224 15:23:22 -145.220350 6.907051 BFGS: 225 15:23:22 -145.691974 7.016115 BFGS: 226 15:23:22 -146.127650 7.208341 BFGS: 227 15:23:22 -146.687618 7.172179 BFGS: 228 15:23:22 -147.288290 7.031484 BFGS: 229 15:23:22 -147.806598 7.076256 BFGS: 230 15:23:22 -148.338209 7.154248 BFGS: 231 15:23:22 -148.881684 7.209720 BFGS: 232 15:23:22 -149.445259 7.261406 BFGS: 233 15:23:22 -150.026328 7.301808 BFGS: 234 15:23:22 -150.619848 7.325881 BFGS: 235 15:23:22 -151.235859 7.338713 BFGS: 236 15:23:22 -151.860217 7.341040 BFGS: 237 15:23:22 -152.499364 7.341118 BFGS: 238 15:23:22 -153.151219 7.328429 BFGS: 239 15:23:22 -153.820936 7.301750 BFGS: 240 15:23:22 -154.506818 7.251244 BFGS: 241 15:23:22 -155.220570 7.172541 BFGS: 242 15:23:22 -155.965451 7.053255 BFGS: 243 15:23:22 -156.747455 6.867254 BFGS: 244 15:23:23 -157.494282 6.624840 BFGS: 245 15:23:23 -158.192929 6.303920 BFGS: 246 15:23:23 -158.850485 5.924256 BFGS: 247 15:23:23 -159.467152 5.458970 BFGS: 248 15:23:23 -160.041722 4.919489 BFGS: 249 15:23:23 -160.566965 4.289888 BFGS: 250 15:23:23 -161.032688 3.574139 BFGS: 251 15:23:23 -161.425366 3.495994 BFGS: 252 15:23:23 -161.732501 3.482443 BFGS: 253 15:23:23 -161.957842 3.338644 BFGS: 254 15:23:23 -162.129693 3.073957 BFGS: 255 15:23:23 -162.445239 2.602728 BFGS: 256 15:23:23 -162.761720 2.409600 BFGS: 257 15:23:23 -163.084134 2.199108 BFGS: 258 15:23:23 -163.324868 2.150006 BFGS: 259 15:23:23 -163.491389 2.054700 BFGS: 260 15:23:23 -163.679687 1.469822 BFGS: 261 15:23:23 -163.767297 0.718630 BFGS: 262 15:23:23 -163.817139 0.946252 BFGS: 263 15:23:23 -163.928665 1.360340 BFGS: 264 15:23:23 -164.080052 1.827266 BFGS: 265 15:23:24 -164.245606 2.161807 BFGS: 266 15:23:24 -164.417930 2.648598 BFGS: 267 15:23:24 -164.587711 3.069114 BFGS: 268 15:23:24 -164.751675 3.445775 BFGS: 269 15:23:24 -164.905663 4.239573 BFGS: 270 15:23:24 -165.052736 5.101295 BFGS: 271 15:23:24 -165.200355 6.017321 BFGS: 272 15:23:24 -165.360124 6.979560 BFGS: 273 15:23:24 -165.555213 7.947324 BFGS: 274 15:23:24 -165.812504 8.860346 BFGS: 275 15:23:24 -166.143012 9.673191 BFGS: 276 15:23:24 -166.527997 10.443223 BFGS: 277 15:23:24 -166.974808 11.201068 BFGS: 278 15:23:24 -167.500814 11.969919 BFGS: 279 15:23:24 -168.196682 12.882691 BFGS: 280 15:23:24 -168.967406 13.252542 BFGS: 281 15:23:24 -169.666578 11.944434 BFGS: 282 15:23:24 -170.339164 10.319513 BFGS: 283 15:23:24 -170.755193 8.863120 BFGS: 284 15:23:24 -171.417908 7.363504 BFGS: 285 15:23:25 -172.164102 5.848209 BFGS: 286 15:23:25 -173.207366 4.561798 BFGS: 287 15:23:25 -174.287888 4.424964 BFGS: 288 15:23:25 -175.246581 4.389372 BFGS: 289 15:23:25 -176.113425 4.512359 BFGS: 290 15:23:25 -176.869669 4.605223 BFGS: 291 15:23:25 -177.478343 4.583857 BFGS: 292 15:23:25 -177.900384 4.299992 BFGS: 293 15:23:25 -178.136080 3.442620 BFGS: 294 15:23:25 -178.268981 2.552797 BFGS: 295 15:23:25 -178.542498 1.928423 BFGS: 296 15:23:25 -178.749152 1.916633 BFGS: 297 15:23:25 -178.953522 1.899412 BFGS: 298 15:23:25 -179.164634 1.965290 BFGS: 299 15:23:25 -179.390384 1.993771 BFGS: 300 15:23:25 -179.637659 2.025623 BFGS: 301 15:23:25 -179.915322 2.034410 BFGS: 302 15:23:25 -180.236797 2.551784 BFGS: 303 15:23:25 -180.625538 3.276580 BFGS: 304 15:23:25 -181.114291 4.108626 BFGS: 305 15:23:26 -181.580689 4.737320 BFGS: 306 15:23:26 -182.046167 5.195919 BFGS: 307 15:23:26 -182.512920 5.465606 BFGS: 308 15:23:26 -182.978678 5.571873 BFGS: 309 15:23:26 -183.434060 5.507167 BFGS: 310 15:23:26 -183.870467 5.290143 BFGS: 311 15:23:26 -184.275516 4.906721 BFGS: 312 15:23:26 -184.641761 4.361663 BFGS: 313 15:23:26 -184.960483 3.593077 BFGS: 314 15:23:26 -185.232066 2.512537 BFGS: 315 15:23:26 -185.383022 1.509445 BFGS: 316 15:23:26 -185.469262 0.653575 BFGS: 317 15:23:26 -185.490325 0.212415 BFGS: 318 15:23:26 -185.493665 0.159034 BFGS: 319 15:23:26 -185.495261 0.106715 BFGS: 320 15:23:26 -185.495637 0.030977 BFGS: 321 15:23:26 -185.495667 0.011191 BFGS: 322 15:23:26 -185.495677 0.005397 BFGS: 323 15:23:26 -185.495678 0.002801 BFGS: 324 15:23:26 -185.495678 0.000441 BFGS: 325 15:23:26 -185.495678 0.000184 BFGS: 326 15:23:27 -185.495678 0.000110 BFGS: 327 15:23:27 -185.495678 0.000024 BFGS: 328 15:23:27 -185.495678 0.000009 BFGS: 329 15:23:27 -185.495678 0.000001 BFGS: 330 15:23:27 -185.495678 0.000000 BFGS: 331 15:23:27 -185.495678 0.000000 BFGS: 332 15:23:27 -185.495678 0.000000 BFGS: 333 15:23:27 -185.495678 0.000000 Minimization converged after 333 steps. Maximum force component: 1.0875529989485926e-08 eV/Angstrom Maximum stress component: 1.2216215616644568e-09 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] [9.67835102e-13 4.47417665e-01 7.50000000e-01] [5.00000000e-01 5.52582335e-01 2.50000000e-01] [1.00000000e+00 9.47417665e-01 2.50000000e-01] [5.00000000e-01 5.25823354e-02 7.50000000e-01] [1.00000000e+00 5.52582335e-01 2.50000000e-01] [5.00000000e-01 4.47417665e-01 7.50000000e-01] [9.67835970e-13 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([[2.5212862959147087, 1.8926607124961716e-35, 0.0], [2.544702734189996e-38, 4.509113194070479, 0.0], [0.0, 0.0, 5.605857052654194]]) forces = [[ 6.23985338e-09 2.84565049e-29 -1.08755300e-08] [-6.23985338e-09 5.69130099e-29 -1.08755300e-08] [-6.23985338e-09 -8.53695148e-29 1.08755300e-08] [ 6.23985338e-09 -5.69130099e-29 1.08755300e-08] [-1.25443763e-09 9.15964141e-10 3.28191876e-09] [ 1.25443763e-09 -9.15964141e-10 3.28191876e-09] [ 1.25443763e-09 9.15964141e-10 -3.28191876e-09] [-1.25443763e-09 -9.15964141e-10 -3.28191876e-09] [ 1.25443763e-09 -9.15964141e-10 -3.28191876e-09] [-1.25443763e-09 9.15964141e-10 -3.28191876e-09] [-1.25443763e-09 -9.15964141e-10 3.28191876e-09] [ 1.25443763e-09 9.15964141e-10 3.28191876e-09] [-1.29234159e-10 3.55706312e-30 -1.36778107e-09] [ 1.29234159e-10 1.06711893e-29 -1.36778107e-09] [ 1.29234159e-10 -7.11412623e-30 1.36778107e-09] [-1.29234159e-10 -3.55706312e-30 1.36778107e-09]] stress = [ 1.22162156e-09 -1.63574095e-10 3.80717828e-10 0.00000000e+00 0.00000000e+00 -9.84673755e-48] energy per atom = -11.593479886218393 =============================================== 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.