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 03:21:59 -26.915561 2.4692 BFGS: 1 03:21:59 -27.232054 1.3836 BFGS: 2 03:21:59 -27.451972 1.5130 BFGS: 3 03:21:59 -27.773481 1.7012 BFGS: 4 03:21:59 -28.101215 1.8458 BFGS: 5 03:21:59 -28.519408 1.9206 BFGS: 6 03:21:59 -28.957765 1.9623 BFGS: 7 03:21:59 -29.396504 1.9691 BFGS: 8 03:21:59 -29.821770 1.9304 BFGS: 9 03:21:59 -30.222355 1.8303 BFGS: 10 03:21:59 -30.589533 1.7186 BFGS: 11 03:21:59 -30.919554 1.6028 BFGS: 12 03:21:59 -31.209373 1.3713 BFGS: 13 03:21:59 -31.444870 1.1140 BFGS: 14 03:21:59 -31.613191 0.9886 BFGS: 15 03:21:59 -31.747617 1.2350 BFGS: 16 03:21:59 -31.884204 1.4967 BFGS: 17 03:21:59 -32.033200 1.7527 BFGS: 18 03:21:59 -32.190962 2.0134 BFGS: 19 03:21:59 -32.409921 2.2214 BFGS: 20 03:21:59 -32.707662 2.3405 BFGS: 21 03:21:59 -33.089884 2.3783 BFGS: 22 03:21:59 -33.541760 2.3418 BFGS: 23 03:21:59 -34.053801 2.2563 BFGS: 24 03:21:59 -34.617226 2.1371 BFGS: 25 03:21:59 -35.226787 2.0364 BFGS: 26 03:21:59 -35.880646 2.1525 BFGS: 27 03:21:59 -36.577455 2.2701 BFGS: 28 03:21:59 -37.288018 2.3545 BFGS: 29 03:21:59 -37.999287 2.3629 BFGS: 30 03:21:59 -38.697208 2.2520 BFGS: 31 03:21:59 -39.368520 1.9789 BFGS: 32 03:21:59 -40.001897 1.7152 BFGS: 33 03:21:59 -40.596944 1.8069 BFGS: 34 03:21:59 -41.144983 2.0201 BFGS: 35 03:21:59 -41.606386 2.4534 BFGS: 36 03:21:59 -41.986576 2.7999 BFGS: 37 03:21:59 -42.323258 3.0771 BFGS: 38 03:21:59 -42.638539 3.3067 BFGS: 39 03:21:59 -42.943011 3.4994 BFGS: 40 03:21:59 -43.242573 3.6630 BFGS: 41 03:21:59 -43.539661 3.7973 BFGS: 42 03:21:59 -43.835294 3.9042 BFGS: 43 03:21:59 -44.129175 3.9821 BFGS: 44 03:21:59 -44.420369 4.0291 BFGS: 45 03:21:59 -44.707270 4.0437 BFGS: 46 03:21:59 -44.988120 4.0261 BFGS: 47 03:21:59 -45.261836 3.9814 BFGS: 48 03:21:59 -45.528462 3.9122 BFGS: 49 03:21:59 -45.790107 3.8329 BFGS: 50 03:21:59 -46.049924 3.7475 BFGS: 51 03:21:59 -46.310560 3.6614 BFGS: 52 03:21:59 -46.574133 3.5783 BFGS: 53 03:21:59 -46.842234 3.5000 BFGS: 54 03:21:59 -47.112919 3.4207 BFGS: 55 03:21:59 -47.360529 3.2912 BFGS: 56 03:21:59 -47.835638 3.5852 BFGS: 57 03:22:00 -48.260490 3.7487 BFGS: 58 03:22:00 -48.670824 3.8103 BFGS: 59 03:22:00 -49.106269 3.8569 BFGS: 60 03:22:00 -49.565253 3.9011 BFGS: 61 03:22:00 -50.046500 3.9450 BFGS: 62 03:22:00 -50.552740 3.9949 BFGS: 63 03:22:00 -51.086987 4.0403 BFGS: 64 03:22:00 -51.651564 4.0876 BFGS: 65 03:22:00 -52.247776 4.1343 BFGS: 66 03:22:00 -52.876101 4.1810 BFGS: 67 03:22:00 -53.536028 4.2273 BFGS: 68 03:22:00 -54.224919 4.2724 BFGS: 69 03:22:00 -54.936952 4.3154 BFGS: 70 03:22:00 -55.662651 4.3547 BFGS: 71 03:22:00 -56.388078 4.3874 BFGS: 72 03:22:00 -57.097668 4.4121 BFGS: 73 03:22:00 -57.774613 4.4238 BFGS: 74 03:22:00 -58.406493 4.4185 BFGS: 75 03:22:00 -58.986203 4.3919 BFGS: 76 03:22:00 -59.514036 4.3462 BFGS: 77 03:22:00 -59.995705 4.2754 BFGS: 78 03:22:00 -60.432127 4.1764 BFGS: 79 03:22:00 -60.814677 4.0663 BFGS: 80 03:22:00 -61.159458 3.9557 BFGS: 81 03:22:00 -61.479093 3.8403 BFGS: 82 03:22:00 -61.782809 3.7279 BFGS: 83 03:22:00 -62.077435 3.6119 BFGS: 84 03:22:00 -62.367851 3.5015 BFGS: 85 03:22:00 -62.656109 3.3832 BFGS: 86 03:22:00 -62.944820 3.2695 BFGS: 87 03:22:00 -63.234794 3.2024 BFGS: 88 03:22:00 -63.527020 3.2523 BFGS: 89 03:22:00 -63.821706 3.2947 BFGS: 90 03:22:00 -64.118712 3.3330 BFGS: 91 03:22:00 -64.418160 3.3675 BFGS: 92 03:22:00 -64.715259 3.4035 BFGS: 93 03:22:00 -65.008350 3.4331 BFGS: 94 03:22:00 -65.294489 3.4636 BFGS: 95 03:22:00 -65.570922 3.4861 BFGS: 96 03:22:00 -65.833336 3.5124 BFGS: 97 03:22:00 -66.079381 3.5240 BFGS: 98 03:22:00 -66.307683 3.5445 BFGS: 99 03:22:00 -66.524922 3.5217 BFGS: 100 03:22:00 -66.741295 3.5310 BFGS: 101 03:22:00 -66.975483 3.4155 BFGS: 102 03:22:00 -67.223238 3.4467 BFGS: 103 03:22:00 -67.502295 3.2808 BFGS: 104 03:22:00 -67.798544 3.3406 BFGS: 105 03:22:00 -68.115909 3.5379 BFGS: 106 03:22:01 -68.449216 3.7008 BFGS: 107 03:22:01 -68.803424 3.8355 BFGS: 108 03:22:01 -69.197651 4.4103 BFGS: 109 03:22:01 -69.693477 5.3502 BFGS: 110 03:22:01 -70.388310 6.3299 BFGS: 111 03:22:01 -71.173128 6.7276 BFGS: 112 03:22:01 -72.008958 6.8603 BFGS: 113 03:22:01 -72.781275 6.7245 BFGS: 114 03:22:01 -73.527721 6.7264 BFGS: 115 03:22:01 -74.239673 6.4338 BFGS: 116 03:22:01 -74.966827 6.2545 BFGS: 117 03:22:01 -75.690540 5.9114 BFGS: 118 03:22:01 -76.432010 5.6380 BFGS: 119 03:22:01 -77.185763 5.6154 BFGS: 120 03:22:01 -77.907614 5.5794 BFGS: 121 03:22:01 -78.604985 6.0862 BFGS: 122 03:22:01 -79.290139 6.5358 BFGS: 123 03:22:01 -79.989827 6.9392 BFGS: 124 03:22:01 -80.733333 7.3102 BFGS: 125 03:22:01 -81.547088 7.6636 BFGS: 126 03:22:01 -82.447630 8.0072 BFGS: 127 03:22:01 -83.435311 8.3397 BFGS: 128 03:22:01 -84.491284 8.6488 BFGS: 129 03:22:01 -85.477799 8.8938 BFGS: 130 03:22:01 -86.344905 9.0649 BFGS: 131 03:22:01 -87.149470 9.1842 BFGS: 132 03:22:01 -87.934666 9.2594 BFGS: 133 03:22:01 -88.723308 9.2837 BFGS: 134 03:22:01 -89.523949 9.2551 BFGS: 135 03:22:01 -90.333354 9.1516 BFGS: 136 03:22:01 -91.143385 8.9616 BFGS: 137 03:22:01 -91.939128 8.6761 BFGS: 138 03:22:01 -92.689620 8.3187 BFGS: 139 03:22:01 -93.407606 7.9419 BFGS: 140 03:22:01 -94.107834 7.5924 BFGS: 141 03:22:01 -94.806103 7.2905 BFGS: 142 03:22:01 -95.513931 7.0340 BFGS: 143 03:22:01 -96.240874 6.8178 BFGS: 144 03:22:01 -96.988972 6.8007 BFGS: 145 03:22:02 -97.758696 6.8665 BFGS: 146 03:22:02 -98.538572 6.9161 BFGS: 147 03:22:02 -99.321056 6.9517 BFGS: 148 03:22:02 -100.104564 6.9686 BFGS: 149 03:22:02 -100.890597 6.9740 BFGS: 150 03:22:02 -101.677484 6.9526 BFGS: 151 03:22:02 -102.468957 6.9170 BFGS: 152 03:22:02 -103.261269 6.8639 BFGS: 153 03:22:02 -104.054946 6.7761 BFGS: 154 03:22:02 -104.851383 6.6599 BFGS: 155 03:22:02 -105.645004 6.5157 BFGS: 156 03:22:02 -106.431866 6.3463 BFGS: 157 03:22:02 -107.208790 6.1534 BFGS: 158 03:22:02 -107.978372 5.9521 BFGS: 159 03:22:02 -108.744332 5.7347 BFGS: 160 03:22:02 -109.515813 5.5345 BFGS: 161 03:22:02 -110.293774 5.3280 BFGS: 162 03:22:02 -111.089268 5.1448 BFGS: 163 03:22:02 -111.899649 4.9929 BFGS: 164 03:22:02 -112.722834 4.8869 BFGS: 165 03:22:02 -113.548429 4.8131 BFGS: 166 03:22:02 -114.367937 4.7776 BFGS: 167 03:22:02 -115.168603 4.7732 BFGS: 168 03:22:02 -115.939944 4.7850 BFGS: 169 03:22:02 -116.676974 4.8150 BFGS: 170 03:22:02 -117.375183 4.8566 BFGS: 171 03:22:02 -118.035835 4.8892 BFGS: 172 03:22:02 -118.664891 4.9015 BFGS: 173 03:22:02 -119.268804 4.9050 BFGS: 174 03:22:02 -119.851538 4.8993 BFGS: 175 03:22:02 -120.418550 4.8960 BFGS: 176 03:22:03 -120.973099 4.8870 BFGS: 177 03:22:03 -121.519714 4.8747 BFGS: 178 03:22:03 -122.060494 4.8516 BFGS: 179 03:22:03 -122.598361 4.8126 BFGS: 180 03:22:03 -123.136547 4.7753 BFGS: 181 03:22:03 -123.674264 4.7074 BFGS: 182 03:22:03 -124.217765 4.6448 BFGS: 183 03:22:03 -124.762302 4.5392 BFGS: 184 03:22:03 -125.315440 4.6593 BFGS: 185 03:22:03 -125.875767 5.0286 BFGS: 186 03:22:03 -126.445941 5.4174 BFGS: 187 03:22:03 -127.027067 5.8181 BFGS: 188 03:22:03 -127.618087 6.2214 BFGS: 189 03:22:03 -128.216556 6.6399 BFGS: 190 03:22:03 -128.817848 7.0595 BFGS: 191 03:22:03 -129.418625 7.4767 BFGS: 192 03:22:03 -130.016323 7.8679 BFGS: 193 03:22:03 -130.600784 8.2482 BFGS: 194 03:22:03 -131.171245 8.5906 BFGS: 195 03:22:03 -131.720670 8.8834 BFGS: 196 03:22:03 -132.243312 9.1044 BFGS: 197 03:22:03 -132.735311 9.2148 BFGS: 198 03:22:03 -133.197538 9.1488 BFGS: 199 03:22:03 -133.588876 8.8005 BFGS: 200 03:22:03 -133.943718 8.1480 BFGS: 201 03:22:03 -134.326932 7.1372 BFGS: 202 03:22:04 -134.757112 5.9781 BFGS: 203 03:22:04 -135.193733 4.6678 BFGS: 204 03:22:04 -135.767843 3.6210 BFGS: 205 03:22:04 -136.351402 3.2968 BFGS: 206 03:22:04 -136.914769 3.3653 BFGS: 207 03:22:04 -137.472328 3.3981 BFGS: 208 03:22:04 -138.008819 3.4796 BFGS: 209 03:22:04 -138.536139 3.5343 BFGS: 210 03:22:04 -139.043312 3.6174 BFGS: 211 03:22:04 -139.540641 3.6850 BFGS: 212 03:22:04 -140.019182 3.7781 BFGS: 213 03:22:04 -140.491099 3.8460 BFGS: 214 03:22:04 -140.948930 3.9302 BFGS: 215 03:22:04 -141.399961 3.9963 BFGS: 216 03:22:04 -141.840377 4.1198 BFGS: 217 03:22:04 -142.276474 4.5358 BFGS: 218 03:22:04 -142.704489 4.9166 BFGS: 219 03:22:04 -143.130690 5.2775 BFGS: 220 03:22:04 -143.553447 5.6234 BFGS: 221 03:22:04 -143.973827 5.9406 BFGS: 222 03:22:04 -144.394345 6.2447 BFGS: 223 03:22:04 -144.815874 6.5356 BFGS: 224 03:22:04 -145.220350 6.9071 BFGS: 225 03:22:05 -145.691974 7.0161 BFGS: 226 03:22:05 -146.127650 7.2083 BFGS: 227 03:22:05 -146.687618 7.1722 BFGS: 228 03:22:05 -147.288290 7.0315 BFGS: 229 03:22:05 -147.806598 7.0763 BFGS: 230 03:22:05 -148.338209 7.1542 BFGS: 231 03:22:05 -148.881684 7.2097 BFGS: 232 03:22:05 -149.445259 7.2614 BFGS: 233 03:22:05 -150.026328 7.3018 BFGS: 234 03:22:05 -150.619848 7.3259 BFGS: 235 03:22:05 -151.235859 7.3387 BFGS: 236 03:22:05 -151.860217 7.3410 BFGS: 237 03:22:05 -152.499364 7.3411 BFGS: 238 03:22:05 -153.151219 7.3284 BFGS: 239 03:22:05 -153.820936 7.3018 BFGS: 240 03:22:05 -154.506818 7.2512 BFGS: 241 03:22:05 -155.220570 7.1725 BFGS: 242 03:22:05 -155.965451 7.0533 BFGS: 243 03:22:05 -156.747455 6.8673 BFGS: 244 03:22:05 -157.494282 6.6248 BFGS: 245 03:22:05 -158.192929 6.3039 BFGS: 246 03:22:06 -158.850485 5.9243 BFGS: 247 03:22:06 -159.467152 5.4590 BFGS: 248 03:22:06 -160.041722 4.9195 BFGS: 249 03:22:06 -160.566965 4.2899 BFGS: 250 03:22:06 -161.032688 3.5741 BFGS: 251 03:22:06 -161.425366 3.4960 BFGS: 252 03:22:06 -161.732501 3.4824 BFGS: 253 03:22:06 -161.957842 3.3386 BFGS: 254 03:22:06 -162.129693 3.0740 BFGS: 255 03:22:06 -162.445239 2.6027 BFGS: 256 03:22:06 -162.761720 2.4096 BFGS: 257 03:22:06 -163.084134 2.1991 BFGS: 258 03:22:06 -163.324868 2.1500 BFGS: 259 03:22:06 -163.491389 2.0547 BFGS: 260 03:22:06 -163.679687 1.4698 BFGS: 261 03:22:06 -163.767297 0.7186 BFGS: 262 03:22:06 -163.817139 0.9463 BFGS: 263 03:22:06 -163.928665 1.3603 BFGS: 264 03:22:06 -164.080052 1.8273 BFGS: 265 03:22:06 -164.245606 2.1618 BFGS: 266 03:22:06 -164.417930 2.6486 BFGS: 267 03:22:06 -164.587711 3.0691 BFGS: 268 03:22:07 -164.751675 3.4458 BFGS: 269 03:22:07 -164.905663 4.2396 BFGS: 270 03:22:07 -165.052736 5.1013 BFGS: 271 03:22:07 -165.200355 6.0173 BFGS: 272 03:22:07 -165.360124 6.9796 BFGS: 273 03:22:07 -165.555213 7.9473 BFGS: 274 03:22:07 -165.812504 8.8603 BFGS: 275 03:22:07 -166.143012 9.6732 BFGS: 276 03:22:07 -166.527997 10.4432 BFGS: 277 03:22:07 -166.974808 11.2011 BFGS: 278 03:22:07 -167.500814 11.9699 BFGS: 279 03:22:07 -168.196682 12.8827 BFGS: 280 03:22:07 -168.967406 13.2525 BFGS: 281 03:22:07 -169.666578 11.9444 BFGS: 282 03:22:07 -170.339164 10.3195 BFGS: 283 03:22:07 -170.755193 8.8631 BFGS: 284 03:22:07 -171.417908 7.3635 BFGS: 285 03:22:07 -172.164102 5.8482 BFGS: 286 03:22:07 -173.207366 4.5618 BFGS: 287 03:22:07 -174.287888 4.4250 BFGS: 288 03:22:07 -175.246581 4.3894 BFGS: 289 03:22:08 -176.113425 4.5124 BFGS: 290 03:22:08 -176.869669 4.6052 BFGS: 291 03:22:08 -177.478343 4.5839 BFGS: 292 03:22:08 -177.900384 4.3000 BFGS: 293 03:22:08 -178.136080 3.4426 BFGS: 294 03:22:08 -178.268981 2.5528 BFGS: 295 03:22:08 -178.542498 1.9284 BFGS: 296 03:22:08 -178.749152 1.9166 BFGS: 297 03:22:08 -178.953522 1.8994 BFGS: 298 03:22:08 -179.164634 1.9653 BFGS: 299 03:22:08 -179.390384 1.9938 BFGS: 300 03:22:08 -179.637659 2.0256 BFGS: 301 03:22:08 -179.915322 2.0344 BFGS: 302 03:22:08 -180.236797 2.5518 BFGS: 303 03:22:08 -180.625538 3.2766 BFGS: 304 03:22:08 -181.114291 4.1086 BFGS: 305 03:22:08 -181.580689 4.7373 BFGS: 306 03:22:08 -182.046167 5.1959 BFGS: 307 03:22:08 -182.512920 5.4656 BFGS: 308 03:22:08 -182.978678 5.5719 BFGS: 309 03:22:09 -183.434060 5.5072 BFGS: 310 03:22:09 -183.870467 5.2901 BFGS: 311 03:22:09 -184.275516 4.9067 BFGS: 312 03:22:09 -184.641761 4.3617 BFGS: 313 03:22:09 -184.960483 3.5931 BFGS: 314 03:22:09 -185.232066 2.5125 BFGS: 315 03:22:09 -185.383022 1.5094 BFGS: 316 03:22:09 -185.469262 0.6536 BFGS: 317 03:22:09 -185.490325 0.2124 BFGS: 318 03:22:09 -185.493665 0.1590 BFGS: 319 03:22:09 -185.495261 0.1067 BFGS: 320 03:22:09 -185.495637 0.0310 BFGS: 321 03:22:09 -185.495667 0.0112 BFGS: 322 03:22:09 -185.495677 0.0054 BFGS: 323 03:22:09 -185.495678 0.0028 BFGS: 324 03:22:09 -185.495678 0.0004 BFGS: 325 03:22:09 -185.495678 0.0002 BFGS: 326 03:22:09 -185.495678 0.0001 BFGS: 327 03:22:09 -185.495678 0.0000 BFGS: 328 03:22:09 -185.495678 0.0000 BFGS: 329 03:22:09 -185.495678 0.0000 BFGS: 330 03:22:10 -185.495678 0.0000 BFGS: 331 03:22:10 -185.495678 0.0000 BFGS: 332 03:22:10 -185.495678 0.0000 BFGS: 333 03:22:10 -185.495678 0.0000 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.