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: Nb MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 bcc [2.863646470010281] 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 15:50:25 -1066.586787 0.3969 MDMin: 1 15:50:26 -1066.603216 0.3493 MDMin: 2 15:50:27 -1066.633591 0.2269 MDMin: 3 15:50:28 -1066.659196 0.1490 MDMin: 4 15:50:29 -1066.671867 0.0727 MDMin: 5 15:50:30 -1066.677669 0.0308 MDMin: 6 15:50:31 -1066.679268 0.0386 MDMin: 7 15:50:32 -1066.679512 0.0273 MDMin: 8 15:50:32 -1066.679803 0.0228 MDMin: 9 15:50:33 -1066.680063 0.0190 MDMin: 10 15:50:35 -1066.680316 0.0159 MDMin: 11 15:50:35 -1066.680552 0.0129 MDMin: 12 15:50:36 -1066.680747 0.0116 MDMin: 13 15:50:37 -1066.680883 0.0115 MDMin: 14 15:50:38 -1066.680938 0.0180 MDMin: 15 15:50:40 -1066.680942 0.0194 MDMin: 16 15:50:41 -1066.680949 0.0227 MDMin: 17 15:50:42 -1066.680956 0.0280 MDMin: 18 15:50:43 -1066.680964 0.0353 MDMin: 19 15:50:44 -1066.680971 0.0447 MDMin: 20 15:50:45 -1066.680976 0.0557 MDMin: 21 15:50:46 -1066.680980 0.0573 MDMin: 22 15:50:47 -1066.680980 0.0553 MDMin: 23 15:50:48 -1066.680980 0.0500 MDMin: 24 15:50:49 -1066.680980 0.0414 MDMin: 25 15:50:50 -1066.680980 0.0287 MDMin: 26 15:50:50 -1066.680980 0.0152 MDMin: 27 15:50:51 -1066.680978 0.0153 MDMin: 28 15:50:52 -1066.680976 0.0142 MDMin: 29 15:50:53 -1066.680974 0.0240 MDMin: 30 15:50:53 -1066.680972 0.0319 MDMin: 31 15:50:55 -1066.680971 0.0543 MDMin: 32 15:50:55 -1066.680970 0.0808 MDMin: 33 15:50:56 -1066.680970 0.1093 MDMin: 34 15:50:57 -1066.680969 0.1349 MDMin: 35 15:50:58 -1066.680969 0.1502 MDMin: 36 15:50:59 -1066.680969 0.1473 MDMin: 37 15:51:00 -1066.680968 0.1056 MDMin: 38 15:51:01 -1066.680969 0.1214 MDMin: 39 15:51:02 -1066.680969 0.1138 MDMin: 40 15:51:04 -1066.680969 0.1018 MDMin: 41 15:51:05 -1066.680969 0.0859 MDMin: 42 15:51:05 -1066.680969 0.0833 MDMin: 43 15:51:06 -1066.680969 0.0827 MDMin: 44 15:51:07 -1066.680970 0.0822 MDMin: 45 15:51:07 -1066.680970 0.0811 MDMin: 46 15:51:08 -1066.680971 0.0789 MDMin: 47 15:51:09 -1066.680973 0.0759 MDMin: 48 15:51:10 -1066.680975 0.0726 MDMin: 49 15:51:11 -1066.680977 0.0680 MDMin: 50 15:51:12 -1066.680979 0.0668 MDMin: 51 15:51:13 -1066.680981 0.0803 MDMin: 52 15:51:14 -1066.680982 0.0852 MDMin: 53 15:51:15 -1066.680983 0.0886 MDMin: 54 15:51:16 -1066.680983 0.0932 MDMin: 55 15:51:17 -1066.680984 0.0984 MDMin: 56 15:51:18 -1066.680985 0.1036 MDMin: 57 15:51:19 -1066.680987 0.1076 MDMin: 58 15:51:21 -1066.680988 0.1090 MDMin: 59 15:51:21 -1066.680990 0.1064 MDMin: 60 15:51:22 -1066.680993 0.1000 MDMin: 61 15:51:23 -1066.680995 0.0915 MDMin: 62 15:51:24 -1066.680998 0.0801 MDMin: 63 15:51:25 -1066.681002 0.0663 MDMin: 64 15:51:26 -1066.680984 0.0506 MDMin: 65 15:51:28 -1066.680976 0.0500 MDMin: 66 15:51:29 -1066.680955 0.0483 MDMin: 67 15:51:31 -1066.680932 0.0454 MDMin: 68 15:51:32 -1066.680933 0.0417 MDMin: 69 15:51:33 -1066.680989 0.0379 MDMin: 70 15:51:34 -1066.681010 0.0898 MDMin: 71 15:51:35 -1066.681010 0.0886 MDMin: 72 15:51:37 -1066.681010 0.0847 MDMin: 73 15:51:38 -1066.681011 0.0784 MDMin: 74 15:51:39 -1066.681012 0.0700 MDMin: 75 15:51:40 -1066.681014 0.0604 MDMin: 76 15:51:42 -1066.681015 0.0502 MDMin: 77 15:51:43 -1066.681018 0.0400 MDMin: 78 15:51:44 -1066.681021 0.0363 MDMin: 79 15:51:45 -1066.681024 0.0374 MDMin: 80 15:51:46 -1066.681028 0.0384 MDMin: 81 15:51:48 -1066.681033 0.0396 MDMin: 82 15:51:49 -1066.681037 0.0413 MDMin: 83 15:51:50 -1066.681041 0.0435 MDMin: 84 15:51:51 -1066.681044 0.0454 MDMin: 85 15:51:52 -1066.681044 0.0457 MDMin: 86 15:51:53 -1066.681045 0.0463 MDMin: 87 15:51:55 -1066.681046 0.0471 MDMin: 88 15:51:56 -1066.681048 0.0481 MDMin: 89 15:51:57 -1066.681050 0.0490 MDMin: 90 15:51:58 -1066.681052 0.0498 MDMin: 91 15:51:59 -1066.681054 0.0500 MDMin: 92 15:52:00 -1066.681056 0.0492 MDMin: 93 15:52:01 -1066.681059 0.0468 MDMin: 94 15:52:01 -1066.681062 0.0425 MDMin: 95 15:52:02 -1066.681065 0.0374 MDMin: 96 15:52:02 -1066.681066 0.0359 MDMin: 97 15:52:03 -1066.681067 0.0346 MDMin: 98 15:52:05 -1066.681068 0.0328 MDMin: 99 15:52:07 -1066.681070 0.0308 MDMin: 100 15:52:08 -1066.681071 0.0285 MDMin: 101 15:52:10 -1066.681073 0.0262 MDMin: 102 15:52:11 -1066.681075 0.0241 MDMin: 103 15:52:13 -1066.681078 0.0232 MDMin: 104 15:52:14 -1066.681080 0.0228 MDMin: 105 15:52:15 -1066.681082 0.0225 MDMin: 106 15:52:16 -1066.681083 0.0224 MDMin: 107 15:52:17 -1066.681083 0.0223 MDMin: 108 15:52:17 -1066.681084 0.0221 MDMin: 109 15:52:19 -1066.681022 0.0500 MDMin: 110 15:52:20 -1066.680993 0.0477 MDMin: 111 15:52:21 -1066.680951 0.0438 MDMin: 112 15:52:22 -1066.680906 0.0380 MDMin: 113 15:52:23 -1066.680865 0.0318 MDMin: 114 15:52:24 -1066.680842 0.0258 MDMin: 115 15:52:25 -1066.680848 0.0179 MDMin: 116 15:52:26 -1066.680901 0.0171 MDMin: 117 15:52:27 -1066.681004 0.0165 MDMin: 118 15:52:28 -1066.681110 0.0413 MDMin: 119 15:52:29 -1066.681111 0.0403 MDMin: 120 15:52:30 -1066.681111 0.0378 MDMin: 121 15:52:31 -1066.681113 0.0332 MDMin: 122 15:52:33 -1066.681115 0.0255 MDMin: 123 15:52:34 -1066.681117 0.0155 MDMin: 124 15:52:35 -1066.681121 0.0149 MDMin: 125 15:52:35 -1066.681125 0.0187 MDMin: 126 15:52:37 -1066.681130 0.0246 MDMin: 127 15:52:39 -1066.681134 0.0320 MDMin: 128 15:52:40 -1066.681138 0.0403 MDMin: 129 15:52:42 -1066.681142 0.0485 MDMin: 130 15:52:44 -1066.681145 0.0557 MDMin: 131 15:52:45 -1066.681149 0.0609 MDMin: 132 15:52:46 -1066.681152 0.0630 MDMin: 133 15:52:47 -1066.681154 0.0622 MDMin: 134 15:52:48 -1066.681156 0.0604 MDMin: 135 15:52:50 -1066.681157 0.0583 MDMin: 136 15:52:51 -1066.681159 0.0552 MDMin: 137 15:52:52 -1066.681160 0.0509 MDMin: 138 15:52:53 -1066.681162 0.0525 MDMin: 139 15:52:55 -1066.681164 0.0576 MDMin: 140 15:52:56 -1066.681167 0.0632 MDMin: 141 15:52:57 -1066.681169 0.0688 MDMin: 142 15:52:58 -1066.681171 0.0734 MDMin: 143 15:52:59 -1066.681172 0.0767 MDMin: 144 15:53:00 -1066.681173 0.0795 MDMin: 145 15:53:01 -1066.681175 0.0821 MDMin: 146 15:53:02 -1066.681176 0.0842 MDMin: 147 15:53:03 -1066.681178 0.0853 MDMin: 148 15:53:04 -1066.681179 0.0848 MDMin: 149 15:53:05 -1066.681181 0.0829 MDMin: 150 15:53:07 -1066.681183 0.0807 MDMin: 151 15:53:08 -1066.681184 0.0791 MDMin: 152 15:53:08 -1066.681185 0.0778 MDMin: 153 15:53:10 -1066.681186 0.0763 MDMin: 154 15:53:10 -1066.681187 0.0747 MDMin: 155 15:53:11 -1066.681188 0.0727 MDMin: 156 15:53:12 -1066.681190 0.0701 MDMin: 157 15:53:13 -1066.681191 0.0670 MDMin: 158 15:53:15 -1066.681192 0.0639 MDMin: 159 15:53:16 -1066.681193 0.0614 MDMin: 160 15:53:19 -1066.681194 0.0586 MDMin: 161 15:53:20 -1066.681194 0.0607 MDMin: 162 15:53:22 -1066.681195 0.0508 MDMin: 163 15:53:23 -1066.681196 0.0447 MDMin: 164 15:53:24 -1066.681198 0.0376 MDMin: 165 15:53:25 -1066.681199 0.0327 MDMin: 166 15:53:27 -1066.681200 0.0328 MDMin: 167 15:53:28 -1066.681200 0.0327 MDMin: 168 15:53:30 -1066.681201 0.0327 MDMin: 169 15:53:31 -1066.681201 0.0325 MDMin: 170 15:53:32 -1066.681156 0.0621 MDMin: 171 15:53:33 -1066.681098 0.0603 MDMin: 172 15:53:34 -1066.681019 0.0577 MDMin: 173 15:53:36 -1066.680936 0.0544 MDMin: 174 15:53:37 -1066.680869 0.0509 MDMin: 175 15:53:38 -1066.680841 0.0472 MDMin: 176 15:53:39 -1066.680873 0.0433 MDMin: 177 15:53:41 -1066.680978 0.0392 MDMin: 178 15:53:42 -1066.681154 0.0350 MDMin: 179 15:53:44 -1066.681216 0.0667 MDMin: 180 15:53:45 -1066.681216 0.0663 MDMin: 181 15:53:47 -1066.681216 0.0650 MDMin: 182 15:53:48 -1066.681217 0.0626 MDMin: 183 15:53:49 -1066.681218 0.0592 MDMin: 184 15:53:50 -1066.681220 0.0547 MDMin: 185 15:53:51 -1066.681221 0.0489 MDMin: 186 15:53:52 -1066.681224 0.0413 MDMin: 187 15:53:52 -1066.681226 0.0317 MDMin: 188 15:53:54 -1066.681229 0.0276 MDMin: 189 15:53:54 -1066.681233 0.0294 MDMin: 190 15:53:55 -1066.681236 0.0310 MDMin: 191 15:53:55 -1066.681238 0.0327 MDMin: 192 15:53:56 -1066.681239 0.0336 MDMin: 193 15:53:57 -1066.681239 0.0339 MDMin: 194 15:53:59 -1066.681240 0.0343 MDMin: 195 15:53:59 -1066.681240 0.0350 MDMin: 196 15:54:00 -1066.681241 0.0359 MDMin: 197 15:54:02 -1066.681242 0.0371 MDMin: 198 15:54:03 -1066.681243 0.0386 MDMin: 199 15:54:04 -1066.681243 0.0404 MDMin: 200 15:54:05 -1066.681244 0.0425 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1066.680981 Iterations: 19 Function evaluations: 38 Formation Energy: 1.5301277601442962 Migration Energy: 0.0760795419250826 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:54:09 -1847.425250 0.3979 MDMin: 1 15:54:10 -1847.441846 0.3500 MDMin: 2 15:54:11 -1847.472447 0.2277 MDMin: 3 15:54:12 -1847.498165 0.1496 MDMin: 4 15:54:13 -1847.510862 0.0729 MDMin: 5 15:54:14 -1847.516593 0.0309 MDMin: 6 15:54:15 -1847.518032 0.0390 MDMin: 7 15:54:17 -1847.518158 0.0333 MDMin: 8 15:54:18 -1847.518401 0.0251 MDMin: 9 15:54:19 -1847.518649 0.0206 MDMin: 10 15:54:20 -1847.518891 0.0171 MDMin: 11 15:54:21 -1847.519131 0.0143 MDMin: 12 15:54:22 -1847.519353 0.0118 MDMin: 13 15:54:23 -1847.519541 0.0119 MDMin: 14 15:54:24 -1847.519679 0.0113 MDMin: 15 15:54:25 -1847.519743 0.0210 MDMin: 16 15:54:26 -1847.519758 0.0242 MDMin: 17 15:54:27 -1847.519772 0.0299 MDMin: 18 15:54:28 -1847.519785 0.0376 MDMin: 19 15:54:29 -1847.519798 0.0474 MDMin: 20 15:54:31 -1847.519809 0.0587 MDMin: 21 15:54:31 -1847.519818 0.0703 MDMin: 22 15:54:32 -1847.519826 0.0683 MDMin: 23 15:54:33 -1847.519826 0.0650 MDMin: 24 15:54:35 -1847.519827 0.0593 MDMin: 25 15:54:36 -1847.519827 0.0474 MDMin: 26 15:54:37 -1847.519828 0.0291 MDMin: 27 15:54:38 -1847.519830 0.0142 MDMin: 28 15:54:39 -1847.519832 0.0137 MDMin: 29 15:54:39 -1847.519837 0.0197 MDMin: 30 15:54:40 -1847.519841 0.0293 MDMin: 31 15:54:42 -1847.519845 0.0398 MDMin: 32 15:54:43 -1847.519848 0.0605 MDMin: 33 15:54:44 -1847.519852 0.0819 MDMin: 34 15:54:45 -1847.519855 0.1019 MDMin: 35 15:54:46 -1847.519854 0.0946 MDMin: 36 15:54:48 -1847.519853 0.0903 MDMin: 37 15:54:49 -1847.519851 0.0808 MDMin: 38 15:54:51 -1847.519849 0.0617 MDMin: 39 15:54:53 -1847.519847 0.0378 MDMin: 40 15:54:54 -1847.519847 0.0185 MDMin: 41 15:54:55 -1847.519851 0.0102 MDMin: 42 15:54:57 -1847.519861 0.0157 MDMin: 43 15:54:58 -1847.519870 0.0311 MDMin: 44 15:55:00 -1847.519877 0.0485 MDMin: 45 15:55:02 -1847.519883 0.0638 MDMin: 46 15:55:03 -1847.519890 0.0772 MDMin: 47 15:55:05 -1847.519897 0.0880 MDMin: 48 15:55:06 -1847.519905 0.0951 MDMin: 49 15:55:07 -1847.519914 0.0977 MDMin: 50 15:55:09 -1847.519925 0.1095 MDMin: 51 15:55:11 -1847.519937 0.1229 MDMin: 52 15:55:12 -1847.519950 0.1316 MDMin: 53 15:55:13 -1847.519964 0.1332 MDMin: 54 15:55:14 -1847.519976 0.1297 MDMin: 55 15:55:15 -1847.519983 0.1258 MDMin: 56 15:55:16 -1847.519991 0.1202 MDMin: 57 15:55:17 -1847.520001 0.1110 MDMin: 58 15:55:18 -1847.520013 0.0977 MDMin: 59 15:55:19 -1847.520028 0.0813 MDMin: 60 15:55:20 -1847.520044 0.0652 MDMin: 61 15:55:20 -1847.520056 0.0554 MDMin: 62 15:55:22 -1847.520062 0.0540 MDMin: 63 15:55:22 -1847.520069 0.0557 MDMin: 64 15:55:23 -1847.520079 0.0579 MDMin: 65 15:55:24 -1847.520091 0.0606 MDMin: 66 15:55:25 -1847.520105 0.0638 MDMin: 67 15:55:26 -1847.520120 0.0674 MDMin: 68 15:55:27 -1847.520137 0.0712 MDMin: 69 15:55:29 -1847.520156 0.0745 MDMin: 70 15:55:31 -1847.520175 0.0761 MDMin: 71 15:55:33 -1847.520196 0.0751 MDMin: 72 15:55:34 -1847.520217 0.0712 MDMin: 73 15:55:36 -1847.520232 0.0679 MDMin: 74 15:55:37 -1847.520235 0.0674 MDMin: 75 15:55:38 -1847.520241 0.0664 MDMin: 76 15:55:40 -1847.520248 0.0654 MDMin: 77 15:55:41 -1847.520257 0.0645 MDMin: 78 15:55:42 -1847.520267 0.0638 MDMin: 79 15:55:44 -1847.520103 0.0430 MDMin: 80 15:55:45 -1847.520036 0.0376 MDMin: 81 15:55:46 -1847.519955 0.0303 MDMin: 82 15:55:47 -1847.519877 0.0247 MDMin: 83 15:55:49 -1847.519824 0.0230 MDMin: 84 15:55:50 -1847.519825 0.0208 MDMin: 85 15:55:51 -1847.519900 0.0185 MDMin: 86 15:55:52 -1847.520041 0.0215 MDMin: 87 15:55:53 -1847.520204 0.0311 MDMin: 88 15:55:54 -1847.520363 0.0443 MDMin: 89 15:55:55 -1847.520433 0.0454 MDMin: 90 15:55:56 -1847.520435 0.0445 MDMin: 91 15:55:57 -1847.520442 0.0416 MDMin: 92 15:55:58 -1847.520454 0.0410 MDMin: 93 15:55:59 -1847.520470 0.0407 MDMin: 94 15:56:00 -1847.520492 0.0410 MDMin: 95 15:56:01 -1847.520520 0.0424 MDMin: 96 15:56:02 -1847.520555 0.0448 MDMin: 97 15:56:03 -1847.520595 0.0477 MDMin: 98 15:56:03 -1847.520638 0.0508 MDMin: 99 15:56:04 -1847.520680 0.0530 MDMin: 100 15:56:06 -1847.520720 0.0532 MDMin: 101 15:56:07 -1847.520752 0.0571 MDMin: 102 15:56:09 -1847.520766 0.0615 MDMin: 103 15:56:10 -1847.520777 0.0650 MDMin: 104 15:56:12 -1847.520790 0.0695 MDMin: 105 15:56:12 -1847.520806 0.0750 MDMin: 106 15:56:14 -1847.520825 0.0813 MDMin: 107 15:56:15 -1847.520845 0.0878 MDMin: 108 15:56:17 -1847.520866 0.0936 MDMin: 109 15:56:18 -1847.520889 0.0974 MDMin: 110 15:56:19 -1847.520914 0.0979 MDMin: 111 15:56:20 -1847.520940 0.0945 MDMin: 112 15:56:21 -1847.520966 0.0891 MDMin: 113 15:56:22 -1847.520983 0.0858 MDMin: 114 15:56:23 -1847.520990 0.0846 MDMin: 115 15:56:25 -1847.521000 0.0828 MDMin: 116 15:56:26 -1847.521012 0.0802 MDMin: 117 15:56:27 -1847.521026 0.0765 MDMin: 118 15:56:28 -1847.521043 0.0715 MDMin: 119 15:56:30 -1847.521063 0.0646 MDMin: 120 15:56:31 -1847.521085 0.0551 MDMin: 121 15:56:32 -1847.520932 0.0584 MDMin: 122 15:56:33 -1847.520758 0.0558 MDMin: 123 15:56:34 -1847.520531 0.0523 MDMin: 124 15:56:35 -1847.520282 0.0483 MDMin: 125 15:56:37 -1847.520049 0.0444 MDMin: 126 15:56:38 -1847.519871 0.0404 MDMin: 127 15:56:39 -1847.519783 0.0363 MDMin: 128 15:56:40 -1847.519808 0.0322 MDMin: 129 15:56:41 -1847.519937 0.0284 MDMin: 130 15:56:42 -1847.520095 0.0266 MDMin: 131 15:56:44 -1847.520172 0.0301 MDMin: 132 15:56:45 -1847.520232 0.0356 MDMin: 133 15:56:47 -1847.520306 0.0445 MDMin: 134 15:56:48 -1847.520394 0.0568 MDMin: 135 15:56:50 -1847.520491 0.0731 MDMin: 136 15:56:51 -1847.520594 0.0934 MDMin: 137 15:56:52 -1847.520701 0.1162 MDMin: 138 15:56:53 -1847.520812 0.1381 MDMin: 139 15:56:54 -1847.520926 0.1540 MDMin: 140 15:56:55 -1847.521045 0.1586 MDMin: 141 15:56:56 -1847.521172 0.1463 MDMin: 142 15:56:57 -1847.521310 0.1093 MDMin: 143 15:56:57 -1847.521467 0.0717 MDMin: 144 15:56:59 -1847.521645 0.0629 MDMin: 145 15:57:00 -1847.521819 0.0501 MDMin: 146 15:57:01 -1847.521863 0.0465 MDMin: 147 15:57:02 -1847.521887 0.0448 MDMin: 148 15:57:03 -1847.521923 0.0465 MDMin: 149 15:57:04 -1847.521970 0.0487 MDMin: 150 15:57:05 -1847.522027 0.0513 MDMin: 151 15:57:06 -1847.521781 0.0384 MDMin: 152 15:57:08 -1847.521729 0.0374 MDMin: 153 15:57:09 -1847.521637 0.0357 MDMin: 154 15:57:10 -1847.521506 0.0334 MDMin: 155 15:57:11 -1847.521342 0.0309 MDMin: 156 15:57:12 -1847.521153 0.0284 MDMin: 157 15:57:14 -1847.520947 0.0259 MDMin: 158 15:57:15 -1847.520737 0.0241 MDMin: 159 15:57:16 -1847.520535 0.0269 MDMin: 160 15:57:17 -1847.520354 0.0306 MDMin: 161 15:57:18 -1847.520206 0.0354 MDMin: 162 15:57:19 -1847.520093 0.0407 MDMin: 163 15:57:20 -1847.520010 0.0508 MDMin: 164 15:57:21 -1847.519956 0.0633 MDMin: 165 15:57:22 -1847.519933 0.0707 MDMin: 166 15:57:23 -1847.519921 0.0754 MDMin: 167 15:57:24 -1847.519907 0.0814 MDMin: 168 15:57:25 -1847.519892 0.0887 MDMin: 169 15:57:26 -1847.519878 0.0968 MDMin: 170 15:57:27 -1847.519866 0.1047 MDMin: 171 15:57:28 -1847.519856 0.1108 MDMin: 172 15:57:28 -1847.519849 0.1134 MDMin: 173 15:57:29 -1847.519847 0.1108 MDMin: 174 15:57:30 -1847.519850 0.1037 MDMin: 175 15:57:32 -1847.519858 0.0947 MDMin: 176 15:57:33 -1847.519870 0.0862 MDMin: 177 15:57:34 -1847.519875 0.0832 MDMin: 178 15:57:34 -1847.519880 0.0795 MDMin: 179 15:57:35 -1847.519889 0.0743 MDMin: 180 15:57:36 -1847.519900 0.0671 MDMin: 181 15:57:38 -1847.519915 0.0579 MDMin: 182 15:57:39 -1847.519936 0.0464 MDMin: 183 15:57:40 -1847.519962 0.0359 MDMin: 184 15:57:41 -1847.519990 0.0356 MDMin: 185 15:57:42 -1847.519998 0.0353 MDMin: 186 15:57:43 -1847.520008 0.0350 MDMin: 187 15:57:44 -1847.520021 0.0345 MDMin: 188 15:57:45 -1847.520037 0.0339 MDMin: 189 15:57:47 -1847.519761 0.0621 MDMin: 190 15:57:48 -1847.519721 0.0600 MDMin: 191 15:57:49 -1847.519678 0.0572 MDMin: 192 15:57:50 -1847.519651 0.0539 MDMin: 193 15:57:51 -1847.519661 0.0505 MDMin: 194 15:57:52 -1847.519728 0.0468 MDMin: 195 15:57:53 -1847.519867 0.0430 MDMin: 196 15:57:54 -1847.520080 0.0390 MDMin: 197 15:57:55 -1847.520276 0.0707 MDMin: 198 15:57:56 -1847.520279 0.0700 MDMin: 199 15:57:57 -1847.520287 0.0678 MDMin: 200 15:57:58 -1847.520303 0.0640 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1847.600257 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5278301665873641 Migration Energy: -0.004479715964180286 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:58:05 -2937.164714 0.4001 MDMin: 1 15:58:07 -2937.181509 0.3519 MDMin: 2 15:58:09 -2937.212363 0.2279 MDMin: 3 15:58:10 -2937.238196 0.1493 MDMin: 4 15:58:11 -2937.250942 0.0728 MDMin: 5 15:58:12 -2937.256643 0.0311 MDMin: 6 15:58:14 -2937.258018 0.0388 MDMin: 7 15:58:15 -2937.258116 0.0343 MDMin: 8 15:58:17 -2937.258346 0.0273 MDMin: 9 15:58:19 -2937.258586 0.0210 MDMin: 10 15:58:20 -2937.258817 0.0174 MDMin: 11 15:58:21 -2937.259042 0.0146 MDMin: 12 15:58:22 -2937.259253 0.0120 MDMin: 13 15:58:23 -2937.259436 0.0121 MDMin: 14 15:58:24 -2937.259578 0.0113 MDMin: 15 15:58:25 -2937.259655 0.0183 MDMin: 16 15:58:27 -2937.259677 0.0222 MDMin: 17 15:58:27 -2937.259694 0.0266 MDMin: 18 15:58:28 -2937.259712 0.0337 MDMin: 19 15:58:29 -2937.259729 0.0427 MDMin: 20 15:58:30 -2937.259745 0.0535 MDMin: 21 15:58:31 -2937.259759 0.0650 MDMin: 22 15:58:33 -2937.259772 0.0761 MDMin: 23 15:58:33 -2937.259780 0.0781 MDMin: 24 15:58:35 -2937.259780 0.0684 MDMin: 25 15:58:36 -2937.259782 0.0621 MDMin: 26 15:58:37 -2937.259784 0.0487 MDMin: 27 15:58:38 -2937.259788 0.0281 MDMin: 28 15:58:40 -2937.259794 0.0136 MDMin: 29 15:58:41 -2937.259806 0.0129 MDMin: 30 15:58:42 -2937.259823 0.0224 MDMin: 31 15:58:44 -2937.259836 0.0314 MDMin: 32 15:58:45 -2937.259841 0.0517 MDMin: 33 15:58:46 -2937.259841 0.0509 MDMin: 34 15:58:48 -2937.259841 0.0481 MDMin: 35 15:58:49 -2937.259842 0.0419 MDMin: 36 15:58:50 -2937.259842 0.0308 MDMin: 37 15:58:51 -2937.259843 0.0156 MDMin: 38 15:58:52 -2937.259844 0.0119 MDMin: 39 15:58:53 -2937.259845 0.0188 MDMin: 40 15:58:54 -2937.259845 0.0335 MDMin: 41 15:58:56 -2937.259845 0.0502 MDMin: 42 15:58:57 -2937.259845 0.0647 MDMin: 43 15:58:58 -2937.259845 0.0745 MDMin: 44 15:59:00 -2937.259845 0.0794 MDMin: 45 15:59:01 -2937.259845 0.0804 MDMin: 46 15:59:02 -2937.259844 0.0876 MDMin: 47 15:59:03 -2937.259844 0.1056 MDMin: 48 15:59:04 -2937.259844 0.1188 MDMin: 49 15:59:05 -2937.259844 0.1245 MDMin: 50 15:59:07 -2937.259844 0.1263 MDMin: 51 15:59:08 -2937.259844 0.1262 MDMin: 52 15:59:09 -2937.259844 0.1236 MDMin: 53 15:59:11 -2937.259844 0.1173 MDMin: 54 15:59:11 -2937.259844 0.1061 MDMin: 55 15:59:12 -2937.259844 0.0909 MDMin: 56 15:59:13 -2937.259844 0.0784 MDMin: 57 15:59:14 -2937.259844 0.0730 MDMin: 58 15:59:16 -2937.259844 0.0668 MDMin: 59 15:59:17 -2937.259844 0.0592 MDMin: 60 15:59:18 -2937.259844 0.0599 MDMin: 61 15:59:19 -2937.259844 0.0639 MDMin: 62 15:59:20 -2937.259844 0.0684 MDMin: 63 15:59:21 -2937.259845 0.0731 MDMin: 64 15:59:22 -2937.259845 0.0769 MDMin: 65 15:59:23 -2937.259845 0.0789 MDMin: 66 15:59:24 -2937.259845 0.0803 MDMin: 67 15:59:24 -2937.259845 0.0814 MDMin: 68 15:59:26 -2937.259846 0.0822 MDMin: 69 15:59:26 -2937.259846 0.0820 MDMin: 70 15:59:27 -2937.259846 0.0806 MDMin: 71 15:59:28 -2937.259847 0.0777 MDMin: 72 15:59:29 -2937.259847 0.0742 MDMin: 73 15:59:30 -2937.259848 0.0717 MDMin: 74 15:59:31 -2937.259848 0.0707 MDMin: 75 15:59:32 -2937.259848 0.0700 MDMin: 76 15:59:32 -2937.259849 0.0692 MDMin: 77 15:59:33 -2937.259849 0.0683 MDMin: 78 15:59:35 -2937.259850 0.0672 MDMin: 79 15:59:35 -2937.259850 0.0657 MDMin: 80 15:59:36 -2937.259810 0.0391 MDMin: 81 15:59:37 -2937.259807 0.0374 MDMin: 82 15:59:38 -2937.259819 0.0350 MDMin: 83 15:59:40 -2937.259852 0.0835 MDMin: 84 15:59:41 -2937.259852 0.0826 MDMin: 85 15:59:42 -2937.259852 0.0801 MDMin: 86 15:59:43 -2937.259852 0.0761 MDMin: 87 15:59:44 -2937.259853 0.0708 MDMin: 88 15:59:45 -2937.259853 0.0648 MDMin: 89 15:59:45 -2937.259854 0.0580 MDMin: 90 15:59:46 -2937.259855 0.0502 MDMin: 91 15:59:47 -2937.259855 0.0420 MDMin: 92 15:59:49 -2937.259856 0.0391 MDMin: 93 15:59:49 -2937.259858 0.0408 MDMin: 94 15:59:50 -2937.259859 0.0423 MDMin: 95 15:59:51 -2937.259860 0.0438 MDMin: 96 15:59:52 -2937.259862 0.0456 MDMin: 97 15:59:53 -2937.259863 0.0480 MDMin: 98 15:59:54 -2937.259865 0.0502 MDMin: 99 15:59:55 -2937.259865 0.0508 MDMin: 100 15:59:56 -2937.259865 0.0516 MDMin: 101 15:59:57 -2937.259866 0.0526 MDMin: 102 15:59:58 -2937.259866 0.0534 MDMin: 103 15:59:58 -2937.259867 0.0540 MDMin: 104 15:59:59 -2937.259868 0.0538 MDMin: 105 16:00:00 -2937.259869 0.0524 MDMin: 106 16:00:01 -2937.259870 0.0496 MDMin: 107 16:00:01 -2937.259871 0.0460 MDMin: 108 16:00:02 -2937.259872 0.0440 MDMin: 109 16:00:03 -2937.259872 0.0431 MDMin: 110 16:00:04 -2937.259872 0.0418 MDMin: 111 16:00:05 -2937.259873 0.0403 MDMin: 112 16:00:06 -2937.259873 0.0387 MDMin: 113 16:00:07 -2937.259874 0.0372 MDMin: 114 16:00:08 -2937.259875 0.0361 MDMin: 115 16:00:08 -2937.259876 0.0358 MDMin: 116 16:00:09 -2937.259877 0.0365 MDMin: 117 16:00:10 -2937.259878 0.0382 MDMin: 118 16:00:11 -2937.259878 0.0402 MDMin: 119 16:00:12 -2937.259879 0.0413 MDMin: 120 16:00:13 -2937.259879 0.0422 MDMin: 121 16:00:14 -2937.259879 0.0434 MDMin: 122 16:00:15 -2937.259880 0.0447 MDMin: 123 16:00:16 -2937.259881 0.0460 MDMin: 124 16:00:16 -2937.259881 0.0470 MDMin: 125 16:00:17 -2937.259753 0.0391 MDMin: 126 16:00:18 -2937.259734 0.0371 MDMin: 127 16:00:19 -2937.259720 0.0345 MDMin: 128 16:00:20 -2937.259727 0.0317 MDMin: 129 16:00:20 -2937.259775 0.0290 MDMin: 130 16:00:21 -2937.259884 0.0668 MDMin: 131 16:00:22 -2937.259885 0.0663 MDMin: 132 16:00:23 -2937.259885 0.0647 MDMin: 133 16:00:23 -2937.259885 0.0622 MDMin: 134 16:00:24 -2937.259885 0.0590 MDMin: 135 16:00:25 -2937.259886 0.0554 MDMin: 136 16:00:26 -2937.259886 0.0517 MDMin: 137 16:00:27 -2937.259887 0.0473 MDMin: 138 16:00:27 -2937.259888 0.0417 MDMin: 139 16:00:28 -2937.259889 0.0362 MDMin: 140 16:00:29 -2937.259890 0.0396 MDMin: 141 16:00:30 -2937.259891 0.0432 MDMin: 142 16:00:30 -2937.259892 0.0471 MDMin: 143 16:00:31 -2937.259894 0.0516 MDMin: 144 16:00:32 -2937.259895 0.0565 MDMin: 145 16:00:32 -2937.259895 0.0598 MDMin: 146 16:00:33 -2937.259895 0.0609 MDMin: 147 16:00:34 -2937.259896 0.0626 MDMin: 148 16:00:34 -2937.259896 0.0647 MDMin: 149 16:00:35 -2937.259896 0.0669 MDMin: 150 16:00:36 -2937.259897 0.0690 MDMin: 151 16:00:36 -2937.259897 0.0704 MDMin: 152 16:00:37 -2937.259898 0.0707 MDMin: 153 16:00:38 -2937.259898 0.0693 MDMin: 154 16:00:39 -2937.259899 0.0664 MDMin: 155 16:00:39 -2937.259899 0.0637 MDMin: 156 16:00:40 -2937.259900 0.0626 MDMin: 157 16:00:40 -2937.259900 0.0619 MDMin: 158 16:00:41 -2937.259900 0.0612 MDMin: 159 16:00:42 -2937.259900 0.0606 MDMin: 160 16:00:42 -2937.259901 0.0604 MDMin: 161 16:00:43 -2937.259901 0.0606 MDMin: 162 16:00:44 -2937.259901 0.0609 MDMin: 163 16:00:45 -2937.259902 0.0611 MDMin: 164 16:00:45 -2937.259902 0.0602 MDMin: 165 16:00:46 -2937.259902 0.0584 MDMin: 166 16:00:46 -2937.259903 0.0571 MDMin: 167 16:00:47 -2937.259903 0.0554 MDMin: 168 16:00:48 -2937.259903 0.0596 MDMin: 169 16:00:48 -2937.259903 0.0496 MDMin: 170 16:00:49 -2937.259903 0.0447 MDMin: 171 16:00:49 -2937.259903 0.0383 MDMin: 172 16:00:50 -2937.259904 0.0323 MDMin: 173 16:00:51 -2937.259904 0.0323 MDMin: 174 16:00:51 -2937.259904 0.0321 MDMin: 175 16:00:52 -2937.259904 0.0321 MDMin: 176 16:00:52 -2937.259904 0.0319 MDMin: 177 16:00:53 -2937.259818 0.0622 MDMin: 178 16:00:53 -2937.259790 0.0607 MDMin: 179 16:00:54 -2937.259752 0.0582 MDMin: 180 16:00:55 -2937.259718 0.0551 MDMin: 181 16:00:55 -2937.259705 0.0517 MDMin: 182 16:00:56 -2937.259732 0.0481 MDMin: 183 16:00:56 -2937.259816 0.0444 MDMin: 184 16:00:57 -2937.259905 0.0680 MDMin: 185 16:00:57 -2937.259905 0.0670 MDMin: 186 16:00:58 -2937.259905 0.0641 MDMin: 187 16:00:59 -2937.259905 0.0591 MDMin: 188 16:00:59 -2937.259906 0.0526 MDMin: 189 16:01:00 -2937.259906 0.0450 MDMin: 190 16:01:01 -2937.259906 0.0369 MDMin: 191 16:01:01 -2937.259906 0.0285 MDMin: 192 16:01:02 -2937.259906 0.0264 MDMin: 193 16:01:02 -2937.259907 0.0274 MDMin: 194 16:01:03 -2937.259907 0.0283 MDMin: 195 16:01:04 -2937.259907 0.0294 MDMin: 196 16:01:04 -2937.259907 0.0308 MDMin: 197 16:01:05 -2937.259907 0.0321 MDMin: 198 16:01:06 -2937.259907 0.0324 MDMin: 199 16:01:06 -2937.259907 0.0330 MDMin: 200 16:01:07 -2937.259907 0.0338 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2937.259850 Iterations: 19 Function evaluations: 38 Formation Energy: 1.5266359485212888 Migration Energy: 0.07585992988970247 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.0760795419250826, 1.5301277601442962] [6, -0.004479715964180286, 1.5278301665873641] [7, 0.07585992988970247, 1.5266359485212888] [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: [0.0760795419250826, -0.004479715964180286] Fitting Results: (array([-0.11513804, 23.9021974 ]), 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: [-0.004479715964180286, 0.07585992988970247] Fitting Results: (array([ 0.21250059, -46.86774553]), 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: [0.0760795419250826, -0.004479715964180286, 0.07585992988970247] Fitting Results: (array([0.03174156, 3.3602312 ]), array([0.00416365]), 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: [1.5301277601442962, 1.5278301665873641] Fitting Results: (array([1.52467413, 0.68170358]), 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: [1.5278301665873641, 1.5266359485212888] Fitting Results: (array([1.52460484, 0.69667109]), 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: [1.5301277601442962, 1.5278301665873641, 1.5266359485212888] Fitting Results: (array([1.52464307, 0.68604811]), array([1.86241102e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.2125005874049676, 0.18075902479148886] Vacancy Formation Energy: [1.5246048374797754, 3.822966911570802e-05] FIRE Uncertainty: 0.0 [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" 0.2125005874049676 "source-unit" "eV" "source-std-uncert-value" 0.18075902479148886 } "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" 2.863646470010281 "source-unit" "angstrom" } "host-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "host-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } } { "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" 1.5246048374797754 "source-unit" "eV" "source-std-uncert-value" 3.822966911570802e-05 } "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" 2.863646470010281 "source-unit" "angstrom" } "host-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "host-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.580619987592518 "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" 2.863646470010281 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863646470010281 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863646470010281 "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" [ "Nb" ] } } ]