Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Fe Pair_Johnson_Fe__MO_857282754307_002 bcc [2.85999982059] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:47:41 -380.331699 0.6847 MDMin: 1 22:47:42 -380.417849 0.5779 MDMin: 2 22:47:42 -380.557393 0.3807 MDMin: 3 22:47:42 -380.651687 0.1582 MDMin: 4 22:47:42 -380.680517 0.1598 MDMin: 5 22:47:42 -380.681545 0.1192 MDMin: 6 22:47:42 -380.684028 0.1024 MDMin: 7 22:47:42 -380.686499 0.0809 MDMin: 8 22:47:42 -380.687819 0.0687 MDMin: 9 22:47:42 -380.688581 0.0612 MDMin: 10 22:47:42 -380.689334 0.0532 MDMin: 11 22:47:42 -380.689999 0.0453 MDMin: 12 22:47:43 -380.690434 0.0396 MDMin: 13 22:47:43 -380.690721 0.0397 MDMin: 14 22:47:43 -380.691017 0.0401 MDMin: 15 22:47:43 -380.691306 0.0409 MDMin: 16 22:47:43 -380.691507 0.0421 MDMin: 17 22:47:43 -380.691618 0.0434 MDMin: 18 22:47:43 -380.691732 0.0454 MDMin: 19 22:47:43 -380.691853 0.0489 MDMin: 20 22:47:43 -380.691951 0.0539 MDMin: 21 22:47:43 -380.692006 0.0587 MDMin: 22 22:47:44 -380.692048 0.0640 MDMin: 23 22:47:44 -380.692095 0.0725 MDMin: 24 22:47:44 -380.692141 0.0856 MDMin: 25 22:47:44 -380.692177 0.1020 MDMin: 26 22:47:44 -380.692200 0.1183 MDMin: 27 22:47:44 -380.692218 0.1366 MDMin: 28 22:47:44 -380.692237 0.1616 MDMin: 29 22:47:44 -380.692255 0.1931 MDMin: 30 22:47:44 -380.692271 0.2224 MDMin: 31 22:47:44 -380.692283 0.2350 MDMin: 32 22:47:44 -380.692293 0.2234 MDMin: 33 22:47:44 -380.692301 0.1999 MDMin: 34 22:47:45 -380.692310 0.1763 MDMin: 35 22:47:45 -380.692317 0.1559 MDMin: 36 22:47:45 -380.692323 0.1398 MDMin: 37 22:47:45 -380.692329 0.1258 MDMin: 38 22:47:45 -380.692335 0.1126 MDMin: 39 22:47:45 -380.692341 0.1007 MDMin: 40 22:47:45 -380.692345 0.0911 MDMin: 41 22:47:45 -380.692350 0.0828 MDMin: 42 22:47:45 -380.692354 0.0744 MDMin: 43 22:47:45 -380.692358 0.0661 MDMin: 44 22:47:45 -380.692362 0.0600 MDMin: 45 22:47:45 -380.692365 0.0554 MDMin: 46 22:47:46 -380.692369 0.0507 MDMin: 47 22:47:46 -380.692372 0.0455 MDMin: 48 22:47:46 -380.692376 0.0409 MDMin: 49 22:47:46 -380.692378 0.0376 MDMin: 50 22:47:46 -380.692381 0.0344 MDMin: 51 22:47:46 -380.692383 0.0308 MDMin: 52 22:47:46 -380.692386 0.0274 MDMin: 53 22:47:46 -380.692388 0.0254 MDMin: 54 22:47:46 -380.692390 0.0254 MDMin: 55 22:47:46 -380.692392 0.0253 MDMin: 56 22:47:47 -380.692395 0.0252 MDMin: 57 22:47:47 -380.692397 0.0251 MDMin: 58 22:47:47 -380.692398 0.0250 MDMin: 59 22:47:47 -380.692400 0.0249 MDMin: 60 22:47:47 -380.692402 0.0248 MDMin: 61 22:47:47 -380.692404 0.0246 MDMin: 62 22:47:47 -380.692405 0.0244 MDMin: 63 22:47:47 -380.692406 0.0243 MDMin: 64 22:47:47 -380.692407 0.0241 MDMin: 65 22:47:47 -380.692408 0.0239 MDMin: 66 22:47:47 -380.692409 0.0236 MDMin: 67 22:47:47 -380.692351 0.0555 MDMin: 68 22:47:48 -380.692318 0.0537 MDMin: 69 22:47:48 -380.692246 0.0521 MDMin: 70 22:47:48 -380.692124 0.0486 MDMin: 71 22:47:48 -380.691953 0.0422 MDMin: 72 22:47:48 -380.691761 0.0335 MDMin: 73 22:47:48 -380.691686 0.0301 MDMin: 74 22:47:48 -380.691671 0.0298 MDMin: 75 22:47:48 -380.691619 0.0293 MDMin: 76 22:47:48 -380.691586 0.0290 MDMin: 77 22:47:48 -380.691536 0.0284 MDMin: 78 22:47:48 -380.691471 0.0277 MDMin: 79 22:47:48 -380.691405 0.0269 MDMin: 80 22:47:48 -380.691367 0.0281 MDMin: 81 22:47:49 -380.691345 0.0294 MDMin: 82 22:47:49 -380.691312 0.0316 MDMin: 83 22:47:49 -380.691268 0.0350 MDMin: 84 22:47:49 -380.691223 0.0392 MDMin: 85 22:47:49 -380.691191 0.0429 MDMin: 86 22:47:49 -380.691176 0.0450 MDMin: 87 22:47:49 -380.691158 0.0477 MDMin: 88 22:47:49 -380.691133 0.0516 MDMin: 89 22:47:49 -380.691108 0.0563 MDMin: 90 22:47:49 -380.691089 0.0604 MDMin: 91 22:47:49 -380.691077 0.0686 MDMin: 92 22:47:50 -380.691066 0.0790 MDMin: 93 22:47:50 -380.691053 0.0947 MDMin: 94 22:47:50 -380.691040 0.1171 MDMin: 95 22:47:50 -380.691029 0.1434 MDMin: 96 22:47:50 -380.691020 0.1676 MDMin: 97 22:47:50 -380.691014 0.1886 MDMin: 98 22:47:50 -380.691007 0.2046 MDMin: 99 22:47:50 -380.691000 0.2007 MDMin: 100 22:47:50 -380.690994 0.1835 MDMin: 101 22:47:50 -380.690991 0.1702 MDMin: 102 22:47:50 -380.690987 0.1575 MDMin: 103 22:47:50 -380.690984 0.1421 MDMin: 104 22:47:50 -380.690980 0.1262 MDMin: 105 22:47:51 -380.690978 0.1150 MDMin: 106 22:47:51 -380.690976 0.1074 MDMin: 107 22:47:51 -380.690975 0.0978 MDMin: 108 22:47:51 -380.690973 0.0860 MDMin: 109 22:47:51 -380.690973 0.0757 MDMin: 110 22:47:51 -380.690972 0.0703 MDMin: 111 22:47:51 -380.690972 0.0646 MDMin: 112 22:47:51 -380.690972 0.0571 MDMin: 113 22:47:51 -380.690972 0.0493 MDMin: 114 22:47:51 -380.690973 0.0446 MDMin: 115 22:47:51 -380.690973 0.0419 MDMin: 116 22:47:51 -380.690974 0.0377 MDMin: 117 22:47:51 -380.690976 0.0320 MDMin: 118 22:47:51 -380.690978 0.0266 MDMin: 119 22:47:52 -380.690979 0.0257 MDMin: 120 22:47:52 -380.690980 0.0257 MDMin: 121 22:47:52 -380.690981 0.0258 MDMin: 122 22:47:52 -380.690984 0.0258 MDMin: 123 22:47:52 -380.690988 0.0257 MDMin: 124 22:47:52 -380.690990 0.0256 MDMin: 125 22:47:52 -380.690991 0.0256 MDMin: 126 22:47:52 -380.690992 0.0254 MDMin: 127 22:47:52 -380.690994 0.0253 MDMin: 128 22:47:52 -380.690995 0.0252 MDMin: 129 22:47:52 -380.690998 0.0249 MDMin: 130 22:47:52 -380.691000 0.0247 MDMin: 131 22:47:53 -380.691002 0.0245 MDMin: 132 22:47:53 -380.691003 0.0244 MDMin: 133 22:47:53 -380.691005 0.0241 MDMin: 134 22:47:53 -380.691007 0.0238 MDMin: 135 22:47:53 -380.691009 0.0235 MDMin: 136 22:47:53 -380.691011 0.0233 MDMin: 137 22:47:53 -380.691012 0.0231 MDMin: 138 22:47:53 -380.691014 0.0228 MDMin: 139 22:47:53 -380.691016 0.0224 MDMin: 140 22:47:53 -380.691018 0.0221 MDMin: 141 22:47:53 -380.691018 0.0220 MDMin: 142 22:47:53 -380.691020 0.0217 MDMin: 143 22:47:53 -380.691022 0.0213 MDMin: 144 22:47:53 -380.691024 0.0209 MDMin: 145 22:47:53 -380.691025 0.0207 MDMin: 146 22:47:54 -380.691025 0.0205 MDMin: 147 22:47:54 -380.691000 0.0446 MDMin: 148 22:47:54 -380.690998 0.0368 MDMin: 149 22:47:54 -380.690993 0.0416 MDMin: 150 22:47:54 -380.690983 0.0489 MDMin: 151 22:47:54 -380.690971 0.0585 MDMin: 152 22:47:54 -380.690962 0.0683 MDMin: 153 22:47:54 -380.690962 0.0744 MDMin: 154 22:47:54 -380.690963 0.0750 MDMin: 155 22:47:54 -380.690965 0.0752 MDMin: 156 22:47:54 -380.690968 0.0748 MDMin: 157 22:47:54 -380.690976 0.0725 MDMin: 158 22:47:54 -380.690991 0.0662 MDMin: 159 22:47:54 -380.691015 0.0553 MDMin: 160 22:47:54 -380.691026 0.0509 MDMin: 161 22:47:54 -380.691029 0.0498 MDMin: 162 22:47:55 -380.691038 0.0461 MDMin: 163 22:47:55 -380.691047 0.0431 MDMin: 164 22:47:55 -380.691059 0.0392 MDMin: 165 22:47:55 -380.691074 0.0346 MDMin: 166 22:47:55 -380.691088 0.0307 MDMin: 167 22:47:55 -380.691097 0.0283 MDMin: 168 22:47:55 -380.691108 0.0258 MDMin: 169 22:47:55 -380.691123 0.0227 MDMin: 170 22:47:56 -380.691140 0.0203 MDMin: 171 22:47:56 -380.691153 0.0200 MDMin: 172 22:47:56 -380.691163 0.0197 MDMin: 173 22:47:56 -380.691176 0.0199 MDMin: 174 22:47:56 -380.691192 0.0203 MDMin: 175 22:47:56 -380.691208 0.0207 MDMin: 176 22:47:56 -380.691221 0.0211 MDMin: 177 22:47:56 -380.691231 0.0214 MDMin: 178 22:47:56 -380.691244 0.0219 MDMin: 179 22:47:56 -380.691259 0.0225 MDMin: 180 22:47:56 -380.691274 0.0233 MDMin: 181 22:47:56 -380.691286 0.0241 MDMin: 182 22:47:56 -380.691296 0.0248 MDMin: 183 22:47:56 -380.691308 0.0258 MDMin: 184 22:47:57 -380.691321 0.0271 MDMin: 185 22:47:57 -380.691335 0.0289 MDMin: 186 22:47:57 -380.691346 0.0306 MDMin: 187 22:47:57 -380.691355 0.0324 MDMin: 188 22:47:57 -380.691365 0.0348 MDMin: 189 22:47:57 -380.691376 0.0380 MDMin: 190 22:47:57 -380.691388 0.0421 MDMin: 191 22:47:57 -380.691398 0.0466 MDMin: 192 22:47:57 -380.691406 0.0514 MDMin: 193 22:47:57 -380.691415 0.0574 MDMin: 194 22:47:57 -380.691424 0.0655 MDMin: 195 22:47:57 -380.691434 0.0755 MDMin: 196 22:47:57 -380.691442 0.0866 MDMin: 197 22:47:57 -380.691449 0.0980 MDMin: 198 22:47:57 -380.691457 0.1098 MDMin: 199 22:47:58 -380.691464 0.1213 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 380.749521 Iterations: 14 Function evaluations: 28 Formation Energy: 1.36726673643 Migration Energy: 0.643275505288 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:47:59 -660.101341 0.6849 MDMin: 1 22:47:59 -660.187516 0.5775 MDMin: 2 22:48:00 -660.327044 0.3808 MDMin: 3 22:48:00 -660.421476 0.1580 MDMin: 4 22:48:00 -660.450246 0.1589 MDMin: 5 22:48:00 -660.451303 0.1183 MDMin: 6 22:48:00 -660.453865 0.1023 MDMin: 7 22:48:00 -660.456459 0.0807 MDMin: 8 22:48:00 -660.457923 0.0681 MDMin: 9 22:48:01 -660.458726 0.0608 MDMin: 10 22:48:01 -660.459519 0.0530 MDMin: 11 22:48:01 -660.460238 0.0453 MDMin: 12 22:48:01 -660.460731 0.0400 MDMin: 13 22:48:01 -660.461055 0.0404 MDMin: 14 22:48:01 -660.461381 0.0410 MDMin: 15 22:48:02 -660.461704 0.0419 MDMin: 16 22:48:02 -660.461943 0.0432 MDMin: 17 22:48:02 -660.462082 0.0445 MDMin: 18 22:48:02 -660.462218 0.0464 MDMin: 19 22:48:02 -660.462364 0.0495 MDMin: 20 22:48:03 -660.462487 0.0538 MDMin: 21 22:48:03 -660.462561 0.0580 MDMin: 22 22:48:03 -660.462620 0.0626 MDMin: 23 22:48:03 -660.462687 0.0698 MDMin: 24 22:48:03 -660.462753 0.0806 MDMin: 25 22:48:03 -660.462804 0.0934 MDMin: 26 22:48:04 -660.462837 0.1057 MDMin: 27 22:48:04 -660.462867 0.1210 MDMin: 28 22:48:04 -660.462899 0.1429 MDMin: 29 22:48:04 -660.462930 0.1715 MDMin: 30 22:48:04 -660.462955 0.2010 MDMin: 31 22:48:04 -660.462974 0.2234 MDMin: 32 22:48:05 -660.462990 0.2331 MDMin: 33 22:48:05 -660.463006 0.2189 MDMin: 34 22:48:05 -660.463021 0.1927 MDMin: 35 22:48:05 -660.463032 0.1719 MDMin: 36 22:48:05 -660.463041 0.1553 MDMin: 37 22:48:05 -660.463051 0.1381 MDMin: 38 22:48:06 -660.463062 0.1212 MDMin: 39 22:48:06 -660.463070 0.1084 MDMin: 40 22:48:06 -660.463076 0.0994 MDMin: 41 22:48:06 -660.463083 0.0899 MDMin: 42 22:48:06 -660.463090 0.0797 MDMin: 43 22:48:06 -660.463097 0.0749 MDMin: 44 22:48:06 -660.463101 0.0711 MDMin: 45 22:48:07 -660.463106 0.0672 MDMin: 46 22:48:07 -660.463111 0.0619 MDMin: 47 22:48:07 -660.463116 0.0559 MDMin: 48 22:48:07 -660.463120 0.0514 MDMin: 49 22:48:07 -660.463123 0.0483 MDMin: 50 22:48:07 -660.463126 0.0441 MDMin: 51 22:48:07 -660.463131 0.0388 MDMin: 52 22:48:07 -660.463134 0.0344 MDMin: 53 22:48:07 -660.463136 0.0324 MDMin: 54 22:48:07 -660.463138 0.0298 MDMin: 55 22:48:08 -660.463142 0.0263 MDMin: 56 22:48:08 -660.463145 0.0250 MDMin: 57 22:48:08 -660.463147 0.0249 MDMin: 58 22:48:08 -660.463148 0.0249 MDMin: 59 22:48:08 -660.463150 0.0248 MDMin: 60 22:48:08 -660.463153 0.0246 MDMin: 61 22:48:08 -660.463155 0.0244 MDMin: 62 22:48:08 -660.463156 0.0242 MDMin: 63 22:48:09 -660.463157 0.0242 MDMin: 64 22:48:09 -660.463158 0.0240 MDMin: 65 22:48:09 -660.463160 0.0237 MDMin: 66 22:48:09 -660.462998 0.0562 MDMin: 67 22:48:09 -660.462965 0.0495 MDMin: 68 22:48:09 -660.462896 0.0482 MDMin: 69 22:48:09 -660.462786 0.0454 MDMin: 70 22:48:09 -660.462663 0.0412 MDMin: 71 22:48:10 -660.462619 0.0395 MDMin: 72 22:48:10 -660.462585 0.0382 MDMin: 73 22:48:10 -660.462523 0.0356 MDMin: 74 22:48:10 -660.462435 0.0315 MDMin: 75 22:48:10 -660.462334 0.0293 MDMin: 76 22:48:11 -660.462261 0.0284 MDMin: 77 22:48:11 -660.462242 0.0281 MDMin: 78 22:48:11 -660.462200 0.0297 MDMin: 79 22:48:11 -660.462145 0.0334 MDMin: 80 22:48:11 -660.462083 0.0383 MDMin: 81 22:48:11 -660.462030 0.0433 MDMin: 82 22:48:11 -660.462011 0.0454 MDMin: 83 22:48:11 -660.461998 0.0469 MDMin: 84 22:48:12 -660.461975 0.0497 MDMin: 85 22:48:12 -660.461945 0.0537 MDMin: 86 22:48:12 -660.461913 0.0584 MDMin: 87 22:48:12 -660.461887 0.0624 MDMin: 88 22:48:12 -660.461876 0.0640 MDMin: 89 22:48:12 -660.461869 0.0652 MDMin: 90 22:48:12 -660.461857 0.0752 MDMin: 91 22:48:13 -660.461843 0.0929 MDMin: 92 22:48:13 -660.461828 0.1189 MDMin: 93 22:48:13 -660.461818 0.1468 MDMin: 94 22:48:13 -660.461813 0.1650 MDMin: 95 22:48:13 -660.461808 0.1817 MDMin: 96 22:48:13 -660.461803 0.1971 MDMin: 97 22:48:13 -660.461797 0.1917 MDMin: 98 22:48:13 -660.461792 0.1748 MDMin: 99 22:48:13 -660.461790 0.1653 MDMin: 100 22:48:14 -660.461788 0.1541 MDMin: 101 22:48:14 -660.461785 0.1383 MDMin: 102 22:48:14 -660.461782 0.1219 MDMin: 103 22:48:14 -660.461781 0.1122 MDMin: 104 22:48:14 -660.461781 0.1063 MDMin: 105 22:48:14 -660.461780 0.0965 MDMin: 106 22:48:14 -660.461779 0.0829 MDMin: 107 22:48:14 -660.461779 0.0696 MDMin: 108 22:48:14 -660.461779 0.0646 MDMin: 109 22:48:15 -660.461780 0.0609 MDMin: 110 22:48:15 -660.461780 0.0543 MDMin: 111 22:48:15 -660.461782 0.0455 MDMin: 112 22:48:15 -660.461784 0.0368 MDMin: 113 22:48:15 -660.461785 0.0339 MDMin: 114 22:48:15 -660.461785 0.0326 MDMin: 115 22:48:15 -660.461787 0.0293 MDMin: 116 22:48:15 -660.461789 0.0258 MDMin: 117 22:48:15 -660.461792 0.0259 MDMin: 118 22:48:16 -660.461794 0.0260 MDMin: 119 22:48:16 -660.461794 0.0260 MDMin: 120 22:48:16 -660.461796 0.0259 MDMin: 121 22:48:16 -660.461798 0.0259 MDMin: 122 22:48:16 -660.461800 0.0257 MDMin: 123 22:48:16 -660.461802 0.0257 MDMin: 124 22:48:16 -660.461803 0.0256 MDMin: 125 22:48:16 -660.461805 0.0254 MDMin: 126 22:48:16 -660.461808 0.0252 MDMin: 127 22:48:17 -660.461810 0.0250 MDMin: 128 22:48:17 -660.461811 0.0249 MDMin: 129 22:48:17 -660.461813 0.0247 MDMin: 130 22:48:17 -660.461815 0.0244 MDMin: 131 22:48:17 -660.461817 0.0241 MDMin: 132 22:48:17 -660.461819 0.0239 MDMin: 133 22:48:17 -660.461820 0.0237 MDMin: 134 22:48:18 -660.461822 0.0235 MDMin: 135 22:48:18 -660.461824 0.0231 MDMin: 136 22:48:18 -660.461826 0.0227 MDMin: 137 22:48:18 -660.461828 0.0224 MDMin: 138 22:48:18 -660.461828 0.0223 MDMin: 139 22:48:18 -660.461830 0.0221 MDMin: 140 22:48:18 -660.461832 0.0217 MDMin: 141 22:48:19 -660.461834 0.0211 MDMin: 142 22:48:19 -660.461799 0.0455 MDMin: 143 22:48:19 -660.461798 0.0392 MDMin: 144 22:48:19 -660.461795 0.0351 MDMin: 145 22:48:19 -660.461787 0.0415 MDMin: 146 22:48:19 -660.461774 0.0504 MDMin: 147 22:48:19 -660.461764 0.0605 MDMin: 148 22:48:19 -660.461760 0.0688 MDMin: 149 22:48:20 -660.461761 0.0707 MDMin: 150 22:48:20 -660.461761 0.0710 MDMin: 151 22:48:20 -660.461763 0.0718 MDMin: 152 22:48:20 -660.461765 0.0719 MDMin: 153 22:48:20 -660.461769 0.0711 MDMin: 154 22:48:20 -660.461775 0.0695 MDMin: 155 22:48:21 -660.461780 0.0674 MDMin: 156 22:48:21 -660.461786 0.0651 MDMin: 157 22:48:21 -660.461793 0.0621 MDMin: 158 22:48:21 -660.461801 0.0584 MDMin: 159 22:48:21 -660.461810 0.0545 MDMin: 160 22:48:22 -660.461818 0.0512 MDMin: 161 22:48:22 -660.461826 0.0479 MDMin: 162 22:48:22 -660.461836 0.0440 MDMin: 163 22:48:22 -660.461848 0.0398 MDMin: 164 22:48:22 -660.461858 0.0365 MDMin: 165 22:48:22 -660.461867 0.0338 MDMin: 166 22:48:23 -660.461878 0.0308 MDMin: 167 22:48:23 -660.461891 0.0275 MDMin: 168 22:48:23 -660.461903 0.0245 MDMin: 169 22:48:23 -660.461913 0.0224 MDMin: 170 22:48:23 -660.461923 0.0204 MDMin: 171 22:48:23 -660.461935 0.0205 MDMin: 172 22:48:23 -660.461949 0.0209 MDMin: 173 22:48:24 -660.461962 0.0213 MDMin: 174 22:48:24 -660.461971 0.0217 MDMin: 175 22:48:24 -660.461982 0.0222 MDMin: 176 22:48:24 -660.461995 0.0227 MDMin: 177 22:48:24 -660.462008 0.0234 MDMin: 178 22:48:24 -660.462019 0.0241 MDMin: 179 22:48:25 -660.462029 0.0248 MDMin: 180 22:48:25 -660.462040 0.0256 MDMin: 181 22:48:25 -660.462051 0.0267 MDMin: 182 22:48:25 -660.462063 0.0280 MDMin: 183 22:48:25 -660.462074 0.0294 MDMin: 184 22:48:25 -660.462083 0.0309 MDMin: 185 22:48:25 -660.462093 0.0327 MDMin: 186 22:48:26 -660.462103 0.0351 MDMin: 187 22:48:26 -660.462114 0.0380 MDMin: 188 22:48:26 -660.462123 0.0413 MDMin: 189 22:48:26 -660.462132 0.0449 MDMin: 190 22:48:26 -660.462140 0.0493 MDMin: 191 22:48:27 -660.462150 0.0550 MDMin: 192 22:48:27 -660.462158 0.0620 MDMin: 193 22:48:27 -660.462167 0.0701 MDMin: 194 22:48:27 -660.462174 0.0791 MDMin: 195 22:48:27 -660.462182 0.0896 MDMin: 196 22:48:27 -660.462189 0.1017 MDMin: 197 22:48:27 -660.462197 0.1144 MDMin: 198 22:48:28 -660.462203 0.1252 MDMin: 199 22:48:28 -660.462210 0.1317 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 660.519744 Iterations: 14 Function evaluations: 28 Formation Energy: 1.36696303304 Migration Energy: 0.641755294453 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:48:30 -1050.547509 0.6848 MDMin: 1 22:48:30 -1050.633694 0.5776 MDMin: 2 22:48:31 -1050.773246 0.3806 MDMin: 3 22:48:31 -1050.867711 0.1580 MDMin: 4 22:48:31 -1050.896564 0.1588 MDMin: 5 22:48:31 -1050.897623 0.1182 MDMin: 6 22:48:31 -1050.900187 0.1025 MDMin: 7 22:48:32 -1050.902791 0.0808 MDMin: 8 22:48:32 -1050.904273 0.0682 MDMin: 9 22:48:32 -1050.905097 0.0608 MDMin: 10 22:48:32 -1050.905904 0.0530 MDMin: 11 22:48:32 -1050.906639 0.0453 MDMin: 12 22:48:33 -1050.907154 0.0401 MDMin: 13 22:48:33 -1050.907496 0.0405 MDMin: 14 22:48:33 -1050.907837 0.0411 MDMin: 15 22:48:33 -1050.908174 0.0420 MDMin: 16 22:48:33 -1050.908428 0.0434 MDMin: 17 22:48:34 -1050.908584 0.0447 MDMin: 18 22:48:34 -1050.908733 0.0466 MDMin: 19 22:48:34 -1050.908896 0.0498 MDMin: 20 22:48:34 -1050.909036 0.0541 MDMin: 21 22:48:35 -1050.909125 0.0584 MDMin: 22 22:48:35 -1050.909195 0.0631 MDMin: 23 22:48:35 -1050.909273 0.0702 MDMin: 24 22:48:35 -1050.909353 0.0810 MDMin: 25 22:48:35 -1050.909416 0.0940 MDMin: 26 22:48:36 -1050.909458 0.1067 MDMin: 27 22:48:36 -1050.909496 0.1219 MDMin: 28 22:48:36 -1050.909536 0.1439 MDMin: 29 22:48:36 -1050.909576 0.1727 MDMin: 30 22:48:36 -1050.909609 0.2026 MDMin: 31 22:48:37 -1050.909635 0.2246 MDMin: 32 22:48:37 -1050.909656 0.2322 MDMin: 33 22:48:37 -1050.909677 0.2153 MDMin: 34 22:48:37 -1050.909697 0.1891 MDMin: 35 22:48:37 -1050.909713 0.1683 MDMin: 36 22:48:38 -1050.909726 0.1517 MDMin: 37 22:48:38 -1050.909739 0.1348 MDMin: 38 22:48:38 -1050.909754 0.1183 MDMin: 39 22:48:38 -1050.909766 0.1053 MDMin: 40 22:48:38 -1050.909774 0.0961 MDMin: 41 22:48:39 -1050.909783 0.0868 MDMin: 42 22:48:39 -1050.909794 0.0776 MDMin: 43 22:48:39 -1050.909803 0.0738 MDMin: 44 22:48:39 -1050.909810 0.0705 MDMin: 45 22:48:40 -1050.909815 0.0672 MDMin: 46 22:48:40 -1050.909822 0.0627 MDMin: 47 22:48:40 -1050.909830 0.0573 MDMin: 48 22:48:40 -1050.909835 0.0530 MDMin: 49 22:48:41 -1050.909839 0.0499 MDMin: 50 22:48:41 -1050.909844 0.0460 MDMin: 51 22:48:41 -1050.909849 0.0411 MDMin: 52 22:48:41 -1050.909855 0.0366 MDMin: 53 22:48:41 -1050.909857 0.0343 MDMin: 54 22:48:41 -1050.909860 0.0318 MDMin: 55 22:48:42 -1050.909864 0.0285 MDMin: 56 22:48:42 -1050.909868 0.0250 MDMin: 57 22:48:42 -1050.909871 0.0247 MDMin: 58 22:48:42 -1050.909873 0.0247 MDMin: 59 22:48:42 -1050.909875 0.0246 MDMin: 60 22:48:43 -1050.909878 0.0244 MDMin: 61 22:48:43 -1050.909882 0.0242 MDMin: 62 22:48:43 -1050.909883 0.0241 MDMin: 63 22:48:43 -1050.909884 0.0240 MDMin: 64 22:48:43 -1050.909886 0.0238 MDMin: 65 22:48:44 -1050.909888 0.0235 MDMin: 66 22:48:44 -1050.909653 0.0564 MDMin: 67 22:48:44 -1050.909623 0.0472 MDMin: 68 22:48:44 -1050.909561 0.0449 MDMin: 69 22:48:45 -1050.909460 0.0427 MDMin: 70 22:48:45 -1050.909344 0.0393 MDMin: 71 22:48:45 -1050.909297 0.0378 MDMin: 72 22:48:45 -1050.909269 0.0368 MDMin: 73 22:48:45 -1050.909211 0.0346 MDMin: 74 22:48:46 -1050.909129 0.0310 MDMin: 75 22:48:46 -1050.909030 0.0294 MDMin: 76 22:48:46 -1050.908925 0.0311 MDMin: 77 22:48:46 -1050.908840 0.0382 MDMin: 78 22:48:46 -1050.908818 0.0405 MDMin: 79 22:48:47 -1050.908805 0.0418 MDMin: 80 22:48:47 -1050.908778 0.0449 MDMin: 81 22:48:47 -1050.908741 0.0494 MDMin: 82 22:48:47 -1050.908699 0.0548 MDMin: 83 22:48:47 -1050.908661 0.0601 MDMin: 84 22:48:47 -1050.908644 0.0626 MDMin: 85 22:48:48 -1050.908637 0.0635 MDMin: 86 22:48:48 -1050.908623 0.0654 MDMin: 87 22:48:48 -1050.908604 0.0677 MDMin: 88 22:48:48 -1050.908585 0.0721 MDMin: 89 22:48:49 -1050.908571 0.0890 MDMin: 90 22:48:49 -1050.908565 0.0998 MDMin: 91 22:48:49 -1050.908559 0.1122 MDMin: 92 22:48:49 -1050.908552 0.1322 MDMin: 93 22:48:49 -1050.908544 0.1596 MDMin: 94 22:48:50 -1050.908537 0.1850 MDMin: 95 22:48:50 -1050.908533 0.1936 MDMin: 96 22:48:50 -1050.908530 0.1889 MDMin: 97 22:48:50 -1050.908527 0.1779 MDMin: 98 22:48:50 -1050.908524 0.1622 MDMin: 99 22:48:51 -1050.908521 0.1468 MDMin: 100 22:48:51 -1050.908520 0.1376 MDMin: 101 22:48:51 -1050.908519 0.1283 MDMin: 102 22:48:51 -1050.908518 0.1164 MDMin: 103 22:48:51 -1050.908517 0.1034 MDMin: 104 22:48:51 -1050.908517 0.0941 MDMin: 105 22:48:52 -1050.908517 0.0884 MDMin: 106 22:48:52 -1050.908517 0.0802 MDMin: 107 22:48:52 -1050.908517 0.0694 MDMin: 108 22:48:52 -1050.908518 0.0597 MDMin: 109 22:48:52 -1050.908519 0.0555 MDMin: 110 22:48:53 -1050.908519 0.0513 MDMin: 111 22:48:53 -1050.908521 0.0454 MDMin: 112 22:48:53 -1050.908523 0.0385 MDMin: 113 22:48:53 -1050.908524 0.0339 MDMin: 114 22:48:53 -1050.908525 0.0321 MDMin: 115 22:48:54 -1050.908527 0.0288 MDMin: 116 22:48:54 -1050.908529 0.0258 MDMin: 117 22:48:55 -1050.908533 0.0260 MDMin: 118 22:48:55 -1050.908538 0.0260 MDMin: 119 22:48:55 -1050.908539 0.0259 MDMin: 120 22:48:55 -1050.908540 0.0259 MDMin: 121 22:48:56 -1050.908543 0.0257 MDMin: 122 22:48:56 -1050.908546 0.0255 MDMin: 123 22:48:56 -1050.908549 0.0252 MDMin: 124 22:48:56 -1050.908551 0.0250 MDMin: 125 22:48:57 -1050.908552 0.0249 MDMin: 126 22:48:57 -1050.908553 0.0247 MDMin: 127 22:48:57 -1050.908555 0.0245 MDMin: 128 22:48:57 -1050.908557 0.0242 MDMin: 129 22:48:57 -1050.908559 0.0240 MDMin: 130 22:48:58 -1050.908560 0.0238 MDMin: 131 22:48:58 -1050.908562 0.0236 MDMin: 132 22:48:58 -1050.908563 0.0233 MDMin: 133 22:48:58 -1050.908565 0.0230 MDMin: 134 22:48:58 -1050.908566 0.0228 MDMin: 135 22:48:58 -1050.908567 0.0226 MDMin: 136 22:48:59 -1050.908569 0.0223 MDMin: 137 22:48:59 -1050.908570 0.0220 MDMin: 138 22:48:59 -1050.908572 0.0217 MDMin: 139 22:48:59 -1050.908572 0.0215 MDMin: 140 22:48:59 -1050.908574 0.0213 MDMin: 141 22:49:00 -1050.908550 0.0456 MDMin: 142 22:49:00 -1050.908549 0.0380 MDMin: 143 22:49:00 -1050.908544 0.0327 MDMin: 144 22:49:00 -1050.908532 0.0378 MDMin: 145 22:49:00 -1050.908515 0.0465 MDMin: 146 22:49:01 -1050.908502 0.0550 MDMin: 147 22:49:01 -1050.908498 0.0577 MDMin: 148 22:49:01 -1050.908496 0.0594 MDMin: 149 22:49:01 -1050.908492 0.0626 MDMin: 150 22:49:02 -1050.908490 0.0665 MDMin: 151 22:49:02 -1050.908491 0.0692 MDMin: 152 22:49:02 -1050.908499 0.0676 MDMin: 153 22:49:02 -1050.908516 0.0593 MDMin: 154 22:49:02 -1050.908525 0.0553 MDMin: 155 22:49:02 -1050.908526 0.0544 MDMin: 156 22:49:03 -1050.908534 0.0510 MDMin: 157 22:49:03 -1050.908538 0.0491 MDMin: 158 22:49:03 -1050.908547 0.0453 MDMin: 159 22:49:03 -1050.908561 0.0396 MDMin: 160 22:49:04 -1050.908581 0.0324 MDMin: 161 22:49:04 -1050.908600 0.0268 MDMin: 162 22:49:04 -1050.908605 0.0258 MDMin: 163 22:49:04 -1050.908616 0.0230 MDMin: 164 22:49:04 -1050.908632 0.0210 MDMin: 165 22:49:04 -1050.908646 0.0216 MDMin: 166 22:49:05 -1050.908654 0.0220 MDMin: 167 22:49:05 -1050.908662 0.0224 MDMin: 168 22:49:05 -1050.908674 0.0230 MDMin: 169 22:49:05 -1050.908689 0.0238 MDMin: 170 22:49:05 -1050.908702 0.0247 MDMin: 171 22:49:06 -1050.908711 0.0253 MDMin: 172 22:49:06 -1050.908719 0.0261 MDMin: 173 22:49:06 -1050.908730 0.0271 MDMin: 174 22:49:06 -1050.908743 0.0286 MDMin: 175 22:49:06 -1050.908755 0.0303 MDMin: 176 22:49:07 -1050.908763 0.0318 MDMin: 177 22:49:07 -1050.908771 0.0334 MDMin: 178 22:49:07 -1050.908781 0.0357 MDMin: 179 22:49:07 -1050.908792 0.0389 MDMin: 180 22:49:07 -1050.908802 0.0427 MDMin: 181 22:49:07 -1050.908811 0.0464 MDMin: 182 22:49:08 -1050.908818 0.0504 MDMin: 183 22:49:08 -1050.908826 0.0559 MDMin: 184 22:49:08 -1050.908835 0.0634 MDMin: 185 22:49:08 -1050.908844 0.0725 MDMin: 186 22:49:09 -1050.908852 0.0820 MDMin: 187 22:49:09 -1050.908858 0.0922 MDMin: 188 22:49:09 -1050.908865 0.1042 MDMin: 189 22:49:09 -1050.908873 0.1176 MDMin: 190 22:49:09 -1050.908880 0.1294 MDMin: 191 22:49:10 -1050.908886 0.1356 MDMin: 192 22:49:10 -1050.908892 0.1360 MDMin: 193 22:49:10 -1050.908897 0.1347 MDMin: 194 22:49:10 -1050.908903 0.1318 MDMin: 195 22:49:10 -1050.908908 0.1276 MDMin: 196 22:49:11 -1050.908913 0.1229 MDMin: 197 22:49:11 -1050.908918 0.1178 MDMin: 198 22:49:11 -1050.908922 0.1121 MDMin: 199 22:49:11 -1050.908927 0.1059 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1050.967004 Iterations: 14 Function evaluations: 28 Formation Energy: 1.36688847044 Migration Energy: 0.640577344543 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6432755052878747, 1.3672667364290305] [6, 0.6417552944527642, 1.366963033043703] [7, 0.6405773445433169, 1.366888470442973] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6432755052878747, 0.6417552944527642] Fitting Results: (array([0.63966709, 0.45105157]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6417552944527642, 0.6405773445433169] Fitting Results: (array([0.6385739 , 0.68718073]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6432755052878747, 0.6417552944527642, 0.6405773445433169] Fitting Results: (array([0.63917702, 0.51959136]), array([4.63528034e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.3672667364290305, 1.366963033043703] Fitting Results: (array([1.36654586, 0.0901098 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.366963033043703, 1.366888470442973] Fitting Results: (array([1.36676166, 0.04349759]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.3672667364290305, 1.366963033043703, 1.366888470442973] Fitting Results: (array([1.3666426 , 0.07657995]), array([1.80624245e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6385739021776431, 0.0006032270305160942] Vacancy Formation Energy: [1.3667616553110224, 0.00011933713615255589] FIRE Uncertainty: 8.18859035689e-06 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.6385739021776431 "source-unit" "eV" "source-std-uncert-value" 0.0006032270305160942 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-c" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.3667616553110224 "source-unit" "eV" "source-std-uncert-value" 0.00011933713615255589 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-c" { "source-value" 2.85999982059 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.074378014617773 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.85999982059 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85999982059 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85999982059 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]