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 EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 bcc [3.300051480531693] 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 15:49:45 -1855.029665 0.6967 MDMin: 1 15:49:45 -1855.086794 0.6288 MDMin: 2 15:49:46 -1855.213200 0.4739 MDMin: 3 15:49:46 -1855.331183 0.3402 MDMin: 4 15:49:47 -1855.398105 0.2454 MDMin: 5 15:49:47 -1855.424518 0.2535 MDMin: 6 15:49:47 -1855.430799 0.6111 MDMin: 7 15:49:48 -1855.431265 0.3828 MDMin: 8 15:49:48 -1855.432049 0.1049 MDMin: 9 15:49:49 -1855.432584 0.0844 MDMin: 10 15:49:49 -1855.433157 0.0696 MDMin: 11 15:49:50 -1855.433715 0.0562 MDMin: 12 15:49:50 -1855.434128 0.0677 MDMin: 13 15:49:51 -1855.434257 0.0308 MDMin: 14 15:49:52 -1855.434394 0.0253 MDMin: 15 15:49:52 -1855.434558 0.0211 MDMin: 16 15:49:53 -1855.434737 0.0135 MDMin: 17 15:49:53 -1855.434900 0.0165 MDMin: 18 15:49:54 -1855.434943 0.0066 MDMin: 19 15:49:54 -1855.434983 0.0066 MDMin: 20 15:49:55 -1855.435037 0.0049 MDMin: 21 15:49:56 -1855.435105 0.0034 MDMin: 22 15:49:56 -1855.435186 0.0024 MDMin: 23 15:49:57 -1855.435272 0.0034 MDMin: 24 15:49:58 -1855.435320 0.0051 MDMin: 25 15:49:59 -1855.435324 0.0041 MDMin: 26 15:50:00 -1855.435338 0.0025 MDMin: 27 15:50:01 -1855.435362 0.0026 MDMin: 28 15:50:02 -1855.435393 0.0025 MDMin: 29 15:50:02 -1855.435429 0.0025 MDMin: 30 15:50:03 -1855.435469 0.0023 MDMin: 31 15:50:04 -1855.435504 0.0025 MDMin: 32 15:50:05 -1855.435519 0.0023 MDMin: 33 15:50:06 -1855.435534 0.0023 MDMin: 34 15:50:06 -1855.435554 0.0023 MDMin: 35 15:50:07 -1855.435578 0.0022 MDMin: 36 15:50:08 -1855.435606 0.0022 MDMin: 37 15:50:08 -1855.435635 0.0022 MDMin: 38 15:50:09 -1855.435653 0.0020 MDMin: 39 15:50:10 -1855.435659 0.0021 MDMin: 40 15:50:11 -1855.435671 0.0021 MDMin: 41 15:50:12 -1855.435685 0.0020 MDMin: 42 15:50:12 -1855.435704 0.0020 MDMin: 43 15:50:13 -1855.435725 0.0019 MDMin: 44 15:50:14 -1855.435747 0.0019 MDMin: 45 15:50:15 -1855.435760 0.0019 MDMin: 46 15:50:16 -1855.435764 0.0019 MDMin: 47 15:50:17 -1855.435772 0.0019 MDMin: 48 15:50:18 -1855.435782 0.0018 MDMin: 49 15:50:19 -1855.435795 0.0018 MDMin: 50 15:50:19 -1855.435809 0.0018 MDMin: 51 15:50:20 -1855.435825 0.0018 MDMin: 52 15:50:20 -1855.435836 0.0017 MDMin: 53 15:50:21 -1855.435840 0.0017 MDMin: 54 15:50:21 -1855.435846 0.0017 MDMin: 55 15:50:22 -1855.435855 0.0017 MDMin: 56 15:50:24 -1855.435865 0.0017 MDMin: 57 15:50:24 -1855.435878 0.0017 MDMin: 58 15:50:25 -1855.435891 0.0016 MDMin: 59 15:50:26 -1855.435903 0.0016 MDMin: 60 15:50:27 -1855.435906 0.0016 MDMin: 61 15:50:27 -1855.435911 0.0016 MDMin: 62 15:50:28 -1855.435917 0.0016 MDMin: 63 15:50:29 -1855.435924 0.0016 MDMin: 64 15:50:29 -1855.435933 0.0015 MDMin: 65 15:50:30 -1855.435943 0.0015 MDMin: 66 15:50:30 -1855.435951 0.0015 MDMin: 67 15:50:31 -1855.435955 0.0015 MDMin: 68 15:50:31 -1855.435958 0.0015 MDMin: 69 15:50:31 -1855.435962 0.0015 MDMin: 70 15:50:32 -1855.435967 0.0015 MDMin: 71 15:50:33 -1855.435973 0.0015 MDMin: 72 15:50:34 -1855.435980 0.0015 MDMin: 73 15:50:35 -1855.435987 0.0015 MDMin: 74 15:50:35 -1855.435992 0.0015 MDMin: 75 15:50:36 -1855.435994 0.0015 MDMin: 76 15:50:37 -1855.435997 0.0014 MDMin: 77 15:50:38 -1855.436001 0.0014 MDMin: 78 15:50:39 -1855.436005 0.0014 MDMin: 79 15:50:40 -1855.436010 0.0014 MDMin: 80 15:50:41 -1855.436016 0.0014 MDMin: 81 15:50:41 -1855.436022 0.0014 MDMin: 82 15:50:42 -1855.436028 0.0014 MDMin: 83 15:50:43 -1855.436030 0.0014 MDMin: 84 15:50:44 -1855.436031 0.0014 MDMin: 85 15:50:44 -1855.436033 0.0014 MDMin: 86 15:50:44 -1855.436036 0.0014 MDMin: 87 15:50:45 -1855.436039 0.0014 MDMin: 88 15:50:46 -1855.436042 0.0014 MDMin: 89 15:50:46 -1855.436046 0.0014 MDMin: 90 15:50:47 -1855.436050 0.0014 MDMin: 91 15:50:48 -1855.436054 0.0014 MDMin: 92 15:50:49 -1855.436055 0.0014 MDMin: 93 15:50:50 -1855.436056 0.0014 MDMin: 94 15:50:50 -1855.436058 0.0013 MDMin: 95 15:50:50 -1855.436060 0.0013 MDMin: 96 15:50:51 -1855.436063 0.0013 MDMin: 97 15:50:52 -1855.436066 0.0013 MDMin: 98 15:50:53 -1855.436069 0.0013 MDMin: 99 15:50:53 -1855.436070 0.0013 MDMin: 100 15:50:54 -1855.436071 0.0013 MDMin: 101 15:50:55 -1855.436072 0.0013 MDMin: 102 15:50:56 -1855.436073 0.0013 MDMin: 103 15:50:57 -1855.436075 0.0013 MDMin: 104 15:50:58 -1855.436077 0.0013 MDMin: 105 15:50:59 -1855.436079 0.0013 MDMin: 106 15:50:59 -1855.436081 0.0013 MDMin: 107 15:51:00 -1855.436082 0.0013 MDMin: 108 15:51:01 -1855.436082 0.0013 MDMin: 109 15:51:02 -1855.436083 0.0013 MDMin: 110 15:51:03 -1855.436084 0.0013 MDMin: 111 15:51:04 -1855.436086 0.0013 MDMin: 112 15:51:05 -1855.436087 0.0013 MDMin: 113 15:51:06 -1855.436089 0.0013 MDMin: 114 15:51:07 -1855.436090 0.0013 MDMin: 115 15:51:08 -1855.436092 0.0013 MDMin: 116 15:51:09 -1855.436092 0.0013 MDMin: 117 15:51:10 -1855.436092 0.0013 MDMin: 118 15:51:12 -1855.436093 0.0013 MDMin: 119 15:51:12 -1855.436094 0.0013 MDMin: 120 15:51:13 -1855.436094 0.0013 MDMin: 121 15:51:14 -1855.436095 0.0013 MDMin: 122 15:51:15 -1855.436096 0.0013 MDMin: 123 15:51:16 -1855.436097 0.0013 MDMin: 124 15:51:16 -1855.436098 0.0013 MDMin: 125 15:51:17 -1855.436098 0.0013 MDMin: 126 15:51:17 -1855.436098 0.0013 MDMin: 127 15:51:18 -1855.436099 0.0012 MDMin: 128 15:51:18 -1855.436099 0.0012 MDMin: 129 15:51:19 -1855.436099 0.0012 MDMin: 130 15:51:20 -1855.436100 0.0012 MDMin: 131 15:51:21 -1855.436100 0.0012 MDMin: 132 15:51:21 -1855.436100 0.0012 MDMin: 133 15:51:22 -1855.436101 0.0013 MDMin: 134 15:51:22 -1855.436101 0.0012 MDMin: 135 15:51:23 -1855.436101 0.0012 MDMin: 136 15:51:24 -1855.436101 0.0012 MDMin: 137 15:51:25 -1855.436101 0.0012 MDMin: 138 15:51:26 -1855.436101 0.0012 MDMin: 139 15:51:27 -1855.436101 0.0012 MDMin: 140 15:51:28 -1855.436101 0.0012 MDMin: 141 15:51:29 -1855.436101 0.0012 MDMin: 142 15:51:30 -1855.436101 0.0012 MDMin: 143 15:51:31 -1855.436101 0.0012 MDMin: 144 15:51:31 -1855.436101 0.0012 MDMin: 145 15:51:32 -1855.436101 0.0012 MDMin: 146 15:51:33 -1855.436101 0.0012 MDMin: 147 15:51:34 -1855.436101 0.0012 MDMin: 148 15:51:35 -1855.436100 0.0012 MDMin: 149 15:51:36 -1855.436100 0.0012 MDMin: 150 15:51:36 -1855.436100 0.0012 MDMin: 151 15:51:37 -1855.436100 0.0012 MDMin: 152 15:51:38 -1855.436100 0.0012 MDMin: 153 15:51:38 -1855.436099 0.0012 MDMin: 154 15:51:39 -1855.436099 0.0012 MDMin: 155 15:51:40 -1855.436099 0.0012 MDMin: 156 15:51:41 -1855.436098 0.0012 MDMin: 157 15:51:42 -1855.436097 0.0012 MDMin: 158 15:51:43 -1855.436097 0.0012 MDMin: 159 15:51:44 -1855.436096 0.0012 MDMin: 160 15:51:45 -1855.436095 0.0012 MDMin: 161 15:51:45 -1855.436095 0.0012 MDMin: 162 15:51:46 -1855.436095 0.0012 MDMin: 163 15:51:47 -1855.436095 0.0012 MDMin: 164 15:51:48 -1855.436094 0.0012 MDMin: 165 15:51:49 -1855.436094 0.0012 MDMin: 166 15:51:50 -1855.436093 0.0012 MDMin: 167 15:51:50 -1855.436092 0.0012 MDMin: 168 15:51:51 -1855.436091 0.0012 MDMin: 169 15:51:51 -1855.436090 0.0012 MDMin: 170 15:51:52 -1855.436089 0.0012 MDMin: 171 15:51:53 -1855.436089 0.0012 MDMin: 172 15:51:54 -1855.436088 0.0012 MDMin: 173 15:51:55 -1855.436088 0.0012 MDMin: 174 15:51:57 -1855.436087 0.0011 MDMin: 175 15:51:58 -1855.436087 0.0011 MDMin: 176 15:51:59 -1855.436086 0.0011 MDMin: 177 15:52:00 -1855.436084 0.0011 MDMin: 178 15:52:00 -1855.436083 0.0012 MDMin: 179 15:52:01 -1855.436083 0.0011 MDMin: 180 15:52:02 -1855.436083 0.0011 MDMin: 181 15:52:03 -1855.436082 0.0011 MDMin: 182 15:52:03 -1855.436081 0.0011 MDMin: 183 15:52:04 -1855.436080 0.0011 MDMin: 184 15:52:05 -1855.436079 0.0011 MDMin: 185 15:52:05 -1855.436078 0.0011 MDMin: 186 15:52:06 -1855.436077 0.0011 MDMin: 187 15:52:07 -1855.436077 0.0011 MDMin: 188 15:52:07 -1855.436076 0.0011 MDMin: 189 15:52:08 -1855.436075 0.0011 MDMin: 190 15:52:08 -1855.436074 0.0011 MDMin: 191 15:52:09 -1855.436073 0.0011 MDMin: 192 15:52:10 -1855.436072 0.0011 MDMin: 193 15:52:10 -1855.436071 0.0011 MDMin: 194 15:52:11 -1855.436071 0.0011 MDMin: 195 15:52:12 -1855.436070 0.0011 MDMin: 196 15:52:12 -1855.436069 0.0011 MDMin: 197 15:52:13 -1855.436068 0.0011 MDMin: 198 15:52:14 -1855.436067 0.0011 MDMin: 199 15:52:15 -1855.436065 0.0011 MDMin: 200 15:52:16 -1855.436064 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1855.430036 Iterations: 16 Function evaluations: 32 Formation Energy: 2.775067079078326 Migration Energy: 0.6855311611730031 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:52:20 -3213.741574 0.6982 MDMin: 1 15:52:21 -3213.798758 0.6302 MDMin: 2 15:52:22 -3213.925304 0.4752 MDMin: 3 15:52:22 -3214.043423 0.3393 MDMin: 4 15:52:23 -3214.110703 0.2464 MDMin: 5 15:52:24 -3214.137235 0.2545 MDMin: 6 15:52:25 -3214.143382 0.6133 MDMin: 7 15:52:26 -3214.143845 0.4049 MDMin: 8 15:52:26 -3214.144612 0.0971 MDMin: 9 15:52:28 -3214.145165 0.0840 MDMin: 10 15:52:29 -3214.145741 0.0701 MDMin: 11 15:52:30 -3214.146281 0.0580 MDMin: 12 15:52:31 -3214.146651 0.0624 MDMin: 13 15:52:33 -3214.146777 0.0314 MDMin: 14 15:52:34 -3214.146941 0.0260 MDMin: 15 15:52:35 -3214.147141 0.0213 MDMin: 16 15:52:36 -3214.147364 0.0136 MDMin: 17 15:52:37 -3214.147587 0.0124 MDMin: 18 15:52:38 -3214.147678 0.0132 MDMin: 19 15:52:39 -3214.147688 0.0104 MDMin: 20 15:52:41 -3214.147717 0.0056 MDMin: 21 15:52:41 -3214.147771 0.0044 MDMin: 22 15:52:42 -3214.147838 0.0037 MDMin: 23 15:52:43 -3214.147917 0.0026 MDMin: 24 15:52:45 -3214.147998 0.0043 MDMin: 25 15:52:46 -3214.148051 0.0042 MDMin: 26 15:52:46 -3214.148069 0.0026 MDMin: 27 15:52:48 -3214.148100 0.0025 MDMin: 28 15:52:48 -3214.148140 0.0026 MDMin: 29 15:52:49 -3214.148188 0.0025 MDMin: 30 15:52:50 -3214.148242 0.0026 MDMin: 31 15:52:51 -3214.148294 0.0030 MDMin: 32 15:52:53 -3214.148318 0.0026 MDMin: 33 15:52:54 -3214.148330 0.0024 MDMin: 34 15:52:55 -3214.148350 0.0024 MDMin: 35 15:52:56 -3214.148376 0.0024 MDMin: 36 15:52:57 -3214.148407 0.0023 MDMin: 37 15:52:58 -3214.148444 0.0023 MDMin: 38 15:52:59 -3214.148484 0.0021 MDMin: 39 15:53:00 -3214.148518 0.0027 MDMin: 40 15:53:01 -3214.148526 0.0021 MDMin: 41 15:53:02 -3214.148540 0.0021 MDMin: 42 15:53:03 -3214.148557 0.0021 MDMin: 43 15:53:04 -3214.148578 0.0020 MDMin: 44 15:53:05 -3214.148603 0.0020 MDMin: 45 15:53:07 -3214.148630 0.0019 MDMin: 46 15:53:08 -3214.148651 0.0021 MDMin: 47 15:53:09 -3214.148655 0.0019 MDMin: 48 15:53:10 -3214.148664 0.0019 MDMin: 49 15:53:11 -3214.148674 0.0019 MDMin: 50 15:53:11 -3214.148687 0.0018 MDMin: 51 15:53:12 -3214.148701 0.0019 MDMin: 52 15:53:13 -3214.148714 0.0018 MDMin: 53 15:53:14 -3214.148723 0.0018 MDMin: 54 15:53:14 -3214.148729 0.0018 MDMin: 55 15:53:15 -3214.148737 0.0018 MDMin: 56 15:53:16 -3214.148746 0.0017 MDMin: 57 15:53:18 -3214.148757 0.0017 MDMin: 58 15:53:19 -3214.148769 0.0017 MDMin: 59 15:53:19 -3214.148780 0.0017 MDMin: 60 15:53:21 -3214.148785 0.0017 MDMin: 61 15:53:22 -3214.148790 0.0017 MDMin: 62 15:53:23 -3214.148796 0.0017 MDMin: 63 15:53:23 -3214.148804 0.0017 MDMin: 64 15:53:24 -3214.148813 0.0016 MDMin: 65 15:53:25 -3214.148823 0.0016 MDMin: 66 15:53:25 -3214.148831 0.0016 MDMin: 67 15:53:26 -3214.148834 0.0016 MDMin: 68 15:53:27 -3214.148838 0.0016 MDMin: 69 15:53:27 -3214.148843 0.0016 MDMin: 70 15:53:28 -3214.148850 0.0016 MDMin: 71 15:53:29 -3214.148857 0.0016 MDMin: 72 15:53:30 -3214.148864 0.0015 MDMin: 73 15:53:31 -3214.148870 0.0016 MDMin: 74 15:53:31 -3214.148872 0.0015 MDMin: 75 15:53:32 -3214.148876 0.0015 MDMin: 76 15:53:34 -3214.148880 0.0015 MDMin: 77 15:53:34 -3214.148885 0.0015 MDMin: 78 15:53:35 -3214.148891 0.0015 MDMin: 79 15:53:37 -3214.148898 0.0015 MDMin: 80 15:53:37 -3214.148904 0.0015 MDMin: 81 15:53:38 -3214.148907 0.0015 MDMin: 82 15:53:39 -3214.148908 0.0015 MDMin: 83 15:53:39 -3214.148910 0.0015 MDMin: 84 15:53:40 -3214.148913 0.0015 MDMin: 85 15:53:40 -3214.148917 0.0015 MDMin: 86 15:53:41 -3214.148921 0.0015 MDMin: 87 15:53:42 -3214.148926 0.0014 MDMin: 88 15:53:43 -3214.148931 0.0015 MDMin: 89 15:53:44 -3214.148934 0.0014 MDMin: 90 15:53:45 -3214.148935 0.0014 MDMin: 91 15:53:46 -3214.148936 0.0014 MDMin: 92 15:53:47 -3214.148938 0.0014 MDMin: 93 15:53:47 -3214.148941 0.0014 MDMin: 94 15:53:48 -3214.148944 0.0014 MDMin: 95 15:53:49 -3214.148947 0.0014 MDMin: 96 15:53:50 -3214.148950 0.0014 MDMin: 97 15:53:51 -3214.148952 0.0014 MDMin: 98 15:53:52 -3214.148953 0.0014 MDMin: 99 15:53:53 -3214.148954 0.0014 MDMin: 100 15:53:54 -3214.148956 0.0014 MDMin: 101 15:53:55 -3214.148958 0.0014 MDMin: 102 15:53:55 -3214.148961 0.0014 MDMin: 103 15:53:57 -3214.148963 0.0014 MDMin: 104 15:53:57 -3214.148964 0.0014 MDMin: 105 15:53:59 -3214.148965 0.0014 MDMin: 106 15:54:00 -3214.148966 0.0014 MDMin: 107 15:54:01 -3214.148968 0.0014 MDMin: 108 15:54:02 -3214.148969 0.0014 MDMin: 109 15:54:03 -3214.148971 0.0014 MDMin: 110 15:54:04 -3214.148973 0.0013 MDMin: 111 15:54:05 -3214.148974 0.0014 MDMin: 112 15:54:06 -3214.148975 0.0013 MDMin: 113 15:54:07 -3214.148976 0.0013 MDMin: 114 15:54:08 -3214.148977 0.0013 MDMin: 115 15:54:08 -3214.148978 0.0013 MDMin: 116 15:54:09 -3214.148979 0.0013 MDMin: 117 15:54:10 -3214.148981 0.0013 MDMin: 118 15:54:11 -3214.148982 0.0013 MDMin: 119 15:54:12 -3214.148983 0.0013 MDMin: 120 15:54:12 -3214.148983 0.0013 MDMin: 121 15:54:13 -3214.148984 0.0013 MDMin: 122 15:54:13 -3214.148984 0.0013 MDMin: 123 15:54:14 -3214.148985 0.0013 MDMin: 124 15:54:15 -3214.148986 0.0013 MDMin: 125 15:54:16 -3214.148987 0.0013 MDMin: 126 15:54:17 -3214.148988 0.0013 MDMin: 127 15:54:18 -3214.148989 0.0013 MDMin: 128 15:54:18 -3214.148990 0.0013 MDMin: 129 15:54:19 -3214.148991 0.0014 MDMin: 130 15:54:20 -3214.148991 0.0014 MDMin: 131 15:54:20 -3214.148991 0.0013 MDMin: 132 15:54:20 -3214.148991 0.0013 MDMin: 133 15:54:21 -3214.148991 0.0013 MDMin: 134 15:54:21 -3214.148992 0.0013 MDMin: 135 15:54:22 -3214.148992 0.0013 MDMin: 136 15:54:23 -3214.148992 0.0013 MDMin: 137 15:54:24 -3214.148992 0.0013 MDMin: 138 15:54:25 -3214.148992 0.0013 MDMin: 139 15:54:26 -3214.148992 0.0013 MDMin: 140 15:54:27 -3214.148992 0.0013 MDMin: 141 15:54:29 -3214.148992 0.0013 MDMin: 142 15:54:30 -3214.148992 0.0013 MDMin: 143 15:54:31 -3214.148992 0.0013 MDMin: 144 15:54:31 -3214.148992 0.0012 MDMin: 145 15:54:32 -3214.148992 0.0013 MDMin: 146 15:54:33 -3214.148992 0.0012 MDMin: 147 15:54:33 -3214.148992 0.0013 MDMin: 148 15:54:34 -3214.148991 0.0015 MDMin: 149 15:54:35 -3214.148991 0.0013 MDMin: 150 15:54:36 -3214.148991 0.0013 MDMin: 151 15:54:37 -3214.148991 0.0012 MDMin: 152 15:54:38 -3214.148991 0.0012 MDMin: 153 15:54:38 -3214.148990 0.0012 MDMin: 154 15:54:39 -3214.148990 0.0013 MDMin: 155 15:54:40 -3214.148989 0.0013 MDMin: 156 15:54:41 -3214.148989 0.0013 MDMin: 157 15:54:42 -3214.148989 0.0012 MDMin: 158 15:54:43 -3214.148989 0.0012 MDMin: 159 15:54:43 -3214.148988 0.0012 MDMin: 160 15:54:44 -3214.148988 0.0012 MDMin: 161 15:54:45 -3214.148987 0.0013 MDMin: 162 15:54:46 -3214.148987 0.0013 MDMin: 163 15:54:46 -3214.148986 0.0012 MDMin: 164 15:54:47 -3214.148986 0.0012 MDMin: 165 15:54:48 -3214.148986 0.0012 MDMin: 166 15:54:49 -3214.148985 0.0012 MDMin: 167 15:54:50 -3214.148984 0.0012 MDMin: 168 15:54:51 -3214.148984 0.0012 MDMin: 169 15:54:51 -3214.148983 0.0012 MDMin: 170 15:54:52 -3214.148983 0.0012 MDMin: 171 15:54:53 -3214.148982 0.0012 MDMin: 172 15:54:54 -3214.148982 0.0012 MDMin: 173 15:54:55 -3214.148981 0.0012 MDMin: 174 15:54:56 -3214.148980 0.0012 MDMin: 175 15:54:57 -3214.148980 0.0012 MDMin: 176 15:54:58 -3214.148979 0.0012 MDMin: 177 15:54:58 -3214.148979 0.0012 MDMin: 178 15:54:59 -3214.148978 0.0012 MDMin: 179 15:55:00 -3214.148977 0.0012 MDMin: 180 15:55:01 -3214.148977 0.0012 MDMin: 181 15:55:01 -3214.148976 0.0012 MDMin: 182 15:55:02 -3214.148975 0.0012 MDMin: 183 15:55:03 -3214.148974 0.0012 MDMin: 184 15:55:04 -3214.148974 0.0012 MDMin: 185 15:55:05 -3214.148973 0.0012 MDMin: 186 15:55:05 -3214.148972 0.0012 MDMin: 187 15:55:06 -3214.148971 0.0012 MDMin: 188 15:55:07 -3214.148970 0.0012 MDMin: 189 15:55:08 -3214.148969 0.0012 MDMin: 190 15:55:09 -3214.148969 0.0012 MDMin: 191 15:55:10 -3214.148968 0.0012 MDMin: 192 15:55:11 -3214.148967 0.0012 MDMin: 193 15:55:12 -3214.148966 0.0012 MDMin: 194 15:55:13 -3214.148965 0.0012 MDMin: 195 15:55:15 -3214.148964 0.0011 MDMin: 196 15:55:15 -3214.148963 0.0012 MDMin: 197 15:55:16 -3214.148963 0.0012 MDMin: 198 15:55:17 -3214.148962 0.0012 MDMin: 199 15:55:18 -3214.148961 0.0012 MDMin: 200 15:55:18 -3214.148960 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3214.142922 Iterations: 15 Function evaluations: 30 Formation Energy: 2.77279053608936 Migration Energy: 0.6821323748449686 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:55:21 -5109.960808 0.6991 MDMin: 1 15:55:22 -5110.018062 0.6310 MDMin: 2 15:55:23 -5110.144789 0.4759 MDMin: 3 15:55:23 -5110.263170 0.3394 MDMin: 4 15:55:24 -5110.330754 0.2470 MDMin: 5 15:55:25 -5110.357465 0.2556 MDMin: 6 15:55:25 -5110.363625 0.6148 MDMin: 7 15:55:26 -5110.364049 0.4195 MDMin: 8 15:55:27 -5110.364777 0.0958 MDMin: 9 15:55:27 -5110.365347 0.0840 MDMin: 10 15:55:28 -5110.365922 0.0704 MDMin: 11 15:55:29 -5110.366439 0.0589 MDMin: 12 15:55:30 -5110.366764 0.0598 MDMin: 13 15:55:30 -5110.366880 0.0314 MDMin: 14 15:55:32 -5110.367043 0.0264 MDMin: 15 15:55:33 -5110.367241 0.0215 MDMin: 16 15:55:34 -5110.367462 0.0139 MDMin: 17 15:55:35 -5110.367696 0.0094 MDMin: 18 15:55:36 -5110.367854 0.0149 MDMin: 19 15:55:36 -5110.367863 0.0117 MDMin: 20 15:55:37 -5110.367892 0.0053 MDMin: 21 15:55:37 -5110.367951 0.0033 MDMin: 22 15:55:38 -5110.368014 0.0033 MDMin: 23 15:55:39 -5110.368079 0.0024 MDMin: 24 15:55:40 -5110.368140 0.0027 MDMin: 25 15:55:41 -5110.368188 0.0024 MDMin: 26 15:55:42 -5110.368226 0.0026 MDMin: 27 15:55:43 -5110.368266 0.0025 MDMin: 28 15:55:44 -5110.368310 0.0026 MDMin: 29 15:55:44 -5110.368358 0.0024 MDMin: 30 15:55:45 -5110.368403 0.0026 MDMin: 31 15:55:46 -5110.368438 0.0023 MDMin: 32 15:55:47 -5110.368464 0.0025 MDMin: 33 15:55:48 -5110.368492 0.0024 MDMin: 34 15:55:49 -5110.368524 0.0024 MDMin: 35 15:55:50 -5110.368560 0.0022 MDMin: 36 15:55:51 -5110.368595 0.0025 MDMin: 37 15:55:52 -5110.368623 0.0021 MDMin: 38 15:55:52 -5110.368641 0.0023 MDMin: 39 15:55:54 -5110.368660 0.0022 MDMin: 40 15:55:55 -5110.368683 0.0022 MDMin: 41 15:55:56 -5110.368709 0.0021 MDMin: 42 15:55:57 -5110.368737 0.0023 MDMin: 43 15:55:58 -5110.368760 0.0022 MDMin: 44 15:55:59 -5110.368774 0.0022 MDMin: 45 15:56:00 -5110.368786 0.0020 MDMin: 46 15:56:00 -5110.368802 0.0021 MDMin: 47 15:56:01 -5110.368821 0.0020 MDMin: 48 15:56:02 -5110.368842 0.0020 MDMin: 49 15:56:03 -5110.368862 0.0020 MDMin: 50 15:56:03 -5110.368875 0.0020 MDMin: 51 15:56:04 -5110.368884 0.0019 MDMin: 52 15:56:05 -5110.368894 0.0019 MDMin: 53 15:56:06 -5110.368908 0.0019 MDMin: 54 15:56:07 -5110.368924 0.0019 MDMin: 55 15:56:07 -5110.368941 0.0018 MDMin: 56 15:56:08 -5110.368958 0.0019 MDMin: 57 15:56:10 -5110.368967 0.0018 MDMin: 58 15:56:11 -5110.368972 0.0018 MDMin: 59 15:56:12 -5110.368980 0.0018 MDMin: 60 15:56:13 -5110.368990 0.0018 MDMin: 61 15:56:14 -5110.369002 0.0017 MDMin: 62 15:56:15 -5110.369016 0.0017 MDMin: 63 15:56:16 -5110.369032 0.0017 MDMin: 64 15:56:17 -5110.369047 0.0017 MDMin: 65 15:56:17 -5110.369054 0.0017 MDMin: 66 15:56:18 -5110.369056 0.0017 MDMin: 67 15:56:19 -5110.369060 0.0017 MDMin: 68 15:56:20 -5110.369065 0.0017 MDMin: 69 15:56:20 -5110.369072 0.0017 MDMin: 70 15:56:21 -5110.369080 0.0016 MDMin: 71 15:56:22 -5110.369090 0.0016 MDMin: 72 15:56:23 -5110.369100 0.0016 MDMin: 73 15:56:24 -5110.369109 0.0016 MDMin: 74 15:56:25 -5110.369112 0.0016 MDMin: 75 15:56:26 -5110.369115 0.0016 MDMin: 76 15:56:27 -5110.369120 0.0016 MDMin: 77 15:56:27 -5110.369126 0.0016 MDMin: 78 15:56:28 -5110.369133 0.0016 MDMin: 79 15:56:29 -5110.369141 0.0015 MDMin: 80 15:56:30 -5110.369149 0.0015 MDMin: 81 15:56:30 -5110.369157 0.0016 MDMin: 82 15:56:31 -5110.369161 0.0015 MDMin: 83 15:56:32 -5110.369161 0.0015 MDMin: 84 15:56:33 -5110.369163 0.0015 MDMin: 85 15:56:34 -5110.369165 0.0015 MDMin: 86 15:56:34 -5110.369168 0.0015 MDMin: 87 15:56:36 -5110.369172 0.0015 MDMin: 88 15:56:36 -5110.369176 0.0015 MDMin: 89 15:56:37 -5110.369181 0.0015 MDMin: 90 15:56:37 -5110.369185 0.0015 MDMin: 91 15:56:38 -5110.369188 0.0015 MDMin: 92 15:56:39 -5110.369189 0.0015 MDMin: 93 15:56:40 -5110.369190 0.0015 MDMin: 94 15:56:41 -5110.369192 0.0015 MDMin: 95 15:56:42 -5110.369195 0.0015 MDMin: 96 15:56:43 -5110.369198 0.0014 MDMin: 97 15:56:44 -5110.369201 0.0014 MDMin: 98 15:56:44 -5110.369204 0.0014 MDMin: 99 15:56:45 -5110.369206 0.0014 MDMin: 100 15:56:46 -5110.369207 0.0014 MDMin: 101 15:56:47 -5110.369208 0.0014 MDMin: 102 15:56:47 -5110.369210 0.0014 MDMin: 103 15:56:49 -5110.369212 0.0014 MDMin: 104 15:56:50 -5110.369214 0.0014 MDMin: 105 15:56:51 -5110.369217 0.0014 MDMin: 106 15:56:52 -5110.369219 0.0014 MDMin: 107 15:56:54 -5110.369220 0.0014 MDMin: 108 15:56:54 -5110.369220 0.0014 MDMin: 109 15:56:55 -5110.369221 0.0014 MDMin: 110 15:56:56 -5110.369223 0.0014 MDMin: 111 15:56:57 -5110.369224 0.0014 MDMin: 112 15:56:57 -5110.369226 0.0014 MDMin: 113 15:56:58 -5110.369227 0.0014 MDMin: 114 15:56:59 -5110.369229 0.0014 MDMin: 115 15:57:00 -5110.369231 0.0014 MDMin: 116 15:57:01 -5110.369231 0.0014 MDMin: 117 15:57:02 -5110.369232 0.0014 MDMin: 118 15:57:03 -5110.369232 0.0014 MDMin: 119 15:57:03 -5110.369233 0.0014 MDMin: 120 15:57:04 -5110.369234 0.0014 MDMin: 121 15:57:05 -5110.369235 0.0013 MDMin: 122 15:57:06 -5110.369236 0.0013 MDMin: 123 15:57:07 -5110.369237 0.0013 MDMin: 124 15:57:08 -5110.369237 0.0013 MDMin: 125 15:57:09 -5110.369237 0.0013 MDMin: 126 15:57:09 -5110.369237 0.0013 MDMin: 127 15:57:10 -5110.369238 0.0013 MDMin: 128 15:57:11 -5110.369238 0.0013 MDMin: 129 15:57:11 -5110.369239 0.0013 MDMin: 130 15:57:12 -5110.369239 0.0013 MDMin: 131 15:57:13 -5110.369240 0.0013 MDMin: 132 15:57:14 -5110.369240 0.0013 MDMin: 133 15:57:14 -5110.369240 0.0013 MDMin: 134 15:57:15 -5110.369240 0.0013 MDMin: 135 15:57:16 -5110.369240 0.0013 MDMin: 136 15:57:17 -5110.369240 0.0013 MDMin: 137 15:57:17 -5110.369240 0.0013 MDMin: 138 15:57:18 -5110.369240 0.0013 MDMin: 139 15:57:19 -5110.369240 0.0013 MDMin: 140 15:57:20 -5110.369240 0.0013 MDMin: 141 15:57:20 -5110.369240 0.0013 MDMin: 142 15:57:21 -5110.369240 0.0013 MDMin: 143 15:57:21 -5110.369240 0.0013 MDMin: 144 15:57:22 -5110.369240 0.0013 MDMin: 145 15:57:23 -5110.369240 0.0013 MDMin: 146 15:57:23 -5110.369240 0.0013 MDMin: 147 15:57:24 -5110.369239 0.0013 MDMin: 148 15:57:25 -5110.369239 0.0013 MDMin: 149 15:57:26 -5110.369239 0.0013 MDMin: 150 15:57:26 -5110.369239 0.0013 MDMin: 151 15:57:27 -5110.369239 0.0013 MDMin: 152 15:57:28 -5110.369238 0.0013 MDMin: 153 15:57:29 -5110.369238 0.0013 MDMin: 154 15:57:29 -5110.369237 0.0013 MDMin: 155 15:57:30 -5110.369237 0.0013 MDMin: 156 15:57:30 -5110.369236 0.0013 MDMin: 157 15:57:30 -5110.369235 0.0013 MDMin: 158 15:57:31 -5110.369235 0.0013 MDMin: 159 15:57:32 -5110.369235 0.0013 MDMin: 160 15:57:32 -5110.369234 0.0013 MDMin: 161 15:57:34 -5110.369234 0.0013 MDMin: 162 15:57:35 -5110.369233 0.0012 MDMin: 163 15:57:35 -5110.369233 0.0012 MDMin: 164 15:57:35 -5110.369232 0.0012 MDMin: 165 15:57:36 -5110.369231 0.0012 MDMin: 166 15:57:37 -5110.369231 0.0012 MDMin: 167 15:57:37 -5110.369230 0.0012 MDMin: 168 15:57:38 -5110.369230 0.0012 MDMin: 169 15:57:39 -5110.369229 0.0012 MDMin: 170 15:57:40 -5110.369228 0.0012 MDMin: 171 15:57:40 -5110.369227 0.0012 MDMin: 172 15:57:41 -5110.369226 0.0012 MDMin: 173 15:57:41 -5110.369226 0.0012 MDMin: 174 15:57:42 -5110.369225 0.0012 MDMin: 175 15:57:43 -5110.369225 0.0012 MDMin: 176 15:57:44 -5110.369224 0.0012 MDMin: 177 15:57:44 -5110.369223 0.0012 MDMin: 178 15:57:45 -5110.369222 0.0012 MDMin: 179 15:57:45 -5110.369221 0.0012 MDMin: 180 15:57:45 -5110.369220 0.0012 MDMin: 181 15:57:46 -5110.369220 0.0012 MDMin: 182 15:57:46 -5110.369219 0.0012 MDMin: 183 15:57:47 -5110.369218 0.0012 MDMin: 184 15:57:48 -5110.369217 0.0012 MDMin: 185 15:57:49 -5110.369216 0.0012 MDMin: 186 15:57:49 -5110.369215 0.0012 MDMin: 187 15:57:50 -5110.369215 0.0012 MDMin: 188 15:57:50 -5110.369214 0.0012 MDMin: 189 15:57:51 -5110.369213 0.0012 MDMin: 190 15:57:52 -5110.369212 0.0012 MDMin: 191 15:57:52 -5110.369211 0.0012 MDMin: 192 15:57:53 -5110.369210 0.0012 MDMin: 193 15:57:53 -5110.369209 0.0012 MDMin: 194 15:57:54 -5110.369208 0.0012 MDMin: 195 15:57:55 -5110.369207 0.0012 MDMin: 196 15:57:55 -5110.369206 0.0012 MDMin: 197 15:57:56 -5110.369205 0.0012 MDMin: 198 15:57:56 -5110.369204 0.0012 MDMin: 199 15:57:57 -5110.369203 0.0012 MDMin: 200 15:57:58 -5110.369202 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5110.363154 Iterations: 15 Function evaluations: 30 Formation Energy: 2.7717960885856883 Migration Energy: 0.6806506992525101 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6855311611730031, 2.775067079078326] [6, 0.6821323748449686, 2.77279053608936] [7, 0.6806506992525101, 2.7717960885856883] [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: [0.6855311611730031, 0.6821323748449686] Fitting Results: (array([0.67746371, 1.00843111]), 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: [0.6821323748449686, 0.6806506992525101] Fitting Results: (array([0.67813068, 0.86436521]), 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: [0.6855311611730031, 0.6821323748449686, 0.6806506992525101] Fitting Results: (array([0.67776271, 0.96661396]), array([1.72543715e-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: [2.775067079078326, 2.77279053608936] Fitting Results: (array([2.76966342, 0.67545781]), 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: [2.77279053608936, 2.7717960885856883] Fitting Results: (array([2.77010474, 0.58013092]), 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: [2.775067079078326, 2.77279053608936, 2.7717960885856883] Fitting Results: (array([2.76986126, 0.64778785]), array([7.55453268e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6781306840716359, 0.0003679699423934091] Vacancy Formation Energy: [2.7701047447999168, 0.00024348184006939277] 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" 0.6781306840716359 "source-unit" "eV" "source-std-uncert-value" 0.0003679699423934091 } "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" 3.300051480531693 "source-unit" "angstrom" } "host-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "host-c" { "source-value" 3.300051480531693 "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" 2.7701047447999168 "source-unit" "eV" "source-std-uncert-value" 0.00024348184006939277 } "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" 3.300051480531693 "source-unit" "angstrom" } "host-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "host-c" { "source-value" 3.300051480531693 "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" -14.93084846998193 "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" 3.300051480531693 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.300051480531693 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.300051480531693 "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" ] } } ]