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 EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 bcc [2.8667457550764093] 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 16:53:19 -1062.123920 1.4050 MDMin: 1 16:53:20 -1062.363500 0.7846 MDMin: 2 16:53:20 -1062.597228 0.3196 MDMin: 3 16:53:20 -1062.648708 0.2515 MDMin: 4 16:53:20 -1062.665905 0.1669 MDMin: 5 16:53:20 -1062.677137 0.1041 MDMin: 6 16:53:20 -1062.681481 0.0916 MDMin: 7 16:53:20 -1062.685282 0.0456 MDMin: 8 16:53:21 -1062.686496 0.0329 MDMin: 9 16:53:21 -1062.687266 0.0386 MDMin: 10 16:53:21 -1062.687502 0.0199 MDMin: 11 16:53:21 -1062.687635 0.0177 MDMin: 12 16:53:21 -1062.687809 0.0146 MDMin: 13 16:53:21 -1062.687925 0.0173 MDMin: 14 16:53:22 -1062.687962 0.0106 MDMin: 15 16:53:22 -1062.688009 0.0263 MDMin: 16 16:53:22 -1062.688052 0.0157 MDMin: 17 16:53:22 -1062.688073 0.0130 MDMin: 18 16:53:22 -1062.688078 0.0120 MDMin: 19 16:53:23 -1062.688086 0.0103 MDMin: 20 16:53:23 -1062.688091 0.0084 MDMin: 21 16:53:24 -1062.688089 0.0076 MDMin: 22 16:53:24 -1062.688088 0.0074 MDMin: 23 16:53:24 -1062.688082 0.0066 MDMin: 24 16:53:24 -1062.688072 0.0058 MDMin: 25 16:53:24 -1062.688067 0.0056 MDMin: 26 16:53:25 -1062.688065 0.0055 MDMin: 27 16:53:26 -1062.688056 0.0052 MDMin: 28 16:53:26 -1062.688041 0.0048 MDMin: 29 16:53:27 -1062.688032 0.0046 MDMin: 30 16:53:27 -1062.688029 0.0046 MDMin: 31 16:53:28 -1062.688019 0.0044 MDMin: 32 16:53:28 -1062.688007 0.0043 MDMin: 33 16:53:29 -1062.688003 0.0042 MDMin: 34 16:53:29 -1062.688000 0.0042 MDMin: 35 16:53:30 -1062.687991 0.0041 MDMin: 36 16:53:31 -1062.687978 0.0040 MDMin: 37 16:53:31 -1062.687969 0.0040 MDMin: 38 16:53:32 -1062.687967 0.0040 MDMin: 39 16:53:33 -1062.687959 0.0040 MDMin: 40 16:53:34 -1062.687946 0.0039 MDMin: 41 16:53:34 -1062.687937 0.0039 MDMin: 42 16:53:35 -1062.687934 0.0039 MDMin: 43 16:53:36 -1062.687930 0.0040 MDMin: 44 16:53:37 -1062.687923 0.0040 MDMin: 45 16:53:38 -1062.687915 0.0040 MDMin: 46 16:53:38 -1062.687911 0.0040 MDMin: 47 16:53:39 -1062.687908 0.0041 MDMin: 48 16:53:40 -1062.687902 0.0041 MDMin: 49 16:53:41 -1062.687894 0.0042 MDMin: 50 16:53:41 -1062.687887 0.0043 MDMin: 51 16:53:42 -1062.687884 0.0043 MDMin: 52 16:53:43 -1062.687881 0.0044 MDMin: 53 16:53:43 -1062.687876 0.0045 MDMin: 54 16:53:44 -1062.687870 0.0046 MDMin: 55 16:53:45 -1062.687866 0.0047 MDMin: 56 16:53:46 -1062.687864 0.0047 MDMin: 57 16:53:46 -1062.687860 0.0048 MDMin: 58 16:53:47 -1062.687853 0.0050 MDMin: 59 16:53:48 -1062.687849 0.0052 MDMin: 60 16:53:50 -1062.687847 0.0053 MDMin: 61 16:53:51 -1062.687844 0.0054 MDMin: 62 16:53:52 -1062.687839 0.0056 MDMin: 63 16:53:53 -1062.687835 0.0058 MDMin: 64 16:53:54 -1062.687832 0.0059 MDMin: 65 16:53:55 -1062.687830 0.0060 MDMin: 66 16:53:56 -1062.687827 0.0062 MDMin: 67 16:53:57 -1062.687823 0.0065 MDMin: 68 16:53:58 -1062.687820 0.0066 MDMin: 69 16:53:59 -1062.687818 0.0067 MDMin: 70 16:54:00 -1062.687815 0.0070 MDMin: 71 16:54:01 -1062.687812 0.0073 MDMin: 72 16:54:03 -1062.687809 0.0075 MDMin: 73 16:54:04 -1062.687807 0.0076 MDMin: 74 16:54:04 -1062.687805 0.0078 MDMin: 75 16:54:06 -1062.687801 0.0082 MDMin: 76 16:54:06 -1062.687799 0.0084 MDMin: 77 16:54:07 -1062.687797 0.0086 MDMin: 78 16:54:08 -1062.687795 0.0088 MDMin: 79 16:54:09 -1062.687792 0.0092 MDMin: 80 16:54:09 -1062.687790 0.0095 MDMin: 81 16:54:10 -1062.687788 0.0097 MDMin: 82 16:54:11 -1062.687787 0.0099 MDMin: 83 16:54:12 -1062.687784 0.0102 MDMin: 84 16:54:13 -1062.687782 0.0105 MDMin: 85 16:54:14 -1062.687781 0.0107 MDMin: 86 16:54:15 -1062.687779 0.0109 MDMin: 87 16:54:15 -1062.687777 0.0112 MDMin: 88 16:54:15 -1062.687775 0.0116 MDMin: 89 16:54:16 -1062.687774 0.0118 MDMin: 90 16:54:17 -1062.687772 0.0119 MDMin: 91 16:54:17 -1062.687771 0.0122 MDMin: 92 16:54:18 -1062.687769 0.0125 MDMin: 93 16:54:18 -1062.687767 0.0127 MDMin: 94 16:54:19 -1062.687766 0.0129 MDMin: 95 16:54:20 -1062.687765 0.0131 MDMin: 96 16:54:20 -1062.687763 0.0133 MDMin: 97 16:54:21 -1062.687762 0.0135 MDMin: 98 16:54:23 -1062.687761 0.0136 MDMin: 99 16:54:24 -1062.687760 0.0138 MDMin: 100 16:54:25 -1062.687758 0.0140 MDMin: 101 16:54:27 -1062.687757 0.0141 MDMin: 102 16:54:29 -1062.687756 0.0142 MDMin: 103 16:54:30 -1062.687755 0.0143 MDMin: 104 16:54:31 -1062.687753 0.0144 MDMin: 105 16:54:31 -1062.687752 0.0145 MDMin: 106 16:54:32 -1062.687752 0.0145 MDMin: 107 16:54:34 -1062.687751 0.0145 MDMin: 108 16:54:35 -1062.687749 0.0145 MDMin: 109 16:54:36 -1062.687748 0.0145 MDMin: 110 16:54:38 -1062.687748 0.0145 MDMin: 111 16:54:40 -1062.687747 0.0145 MDMin: 112 16:54:41 -1062.687745 0.0144 MDMin: 113 16:54:42 -1062.687745 0.0143 MDMin: 114 16:54:43 -1062.687744 0.0143 MDMin: 115 16:54:45 -1062.687743 0.0142 MDMin: 116 16:54:46 -1062.687742 0.0140 MDMin: 117 16:54:47 -1062.687741 0.0139 MDMin: 118 16:54:48 -1062.687741 0.0138 MDMin: 119 16:54:49 -1062.687740 0.0136 MDMin: 120 16:54:49 -1062.687739 0.0134 MDMin: 121 16:54:51 -1062.687736 0.0444 MDMin: 122 16:54:51 -1062.687734 0.0409 MDMin: 123 16:54:51 -1062.687730 0.0353 MDMin: 124 16:54:52 -1062.687724 0.0322 MDMin: 125 16:54:53 -1062.687721 0.0310 MDMin: 126 16:54:54 -1062.687720 0.0308 MDMin: 127 16:54:55 -1062.687717 0.0298 MDMin: 128 16:54:57 -1062.687713 0.0284 MDMin: 129 16:54:58 -1062.687711 0.0276 MDMin: 130 16:54:59 -1062.687710 0.0273 MDMin: 131 16:54:59 -1062.687708 0.0264 MDMin: 132 16:55:01 -1062.687706 0.0251 MDMin: 133 16:55:02 -1062.687705 0.0242 MDMin: 134 16:55:03 -1062.687705 0.0239 MDMin: 135 16:55:05 -1062.687704 0.0230 MDMin: 136 16:55:06 -1062.687704 0.0217 MDMin: 137 16:55:07 -1062.687704 0.0212 MDMin: 138 16:55:08 -1062.687704 0.0209 MDMin: 139 16:55:09 -1062.687704 0.0200 MDMin: 140 16:55:10 -1062.687704 0.0337 MDMin: 141 16:55:11 -1062.687704 0.0317 MDMin: 142 16:55:13 -1062.687704 0.0266 MDMin: 143 16:55:14 -1062.687704 0.0230 MDMin: 144 16:55:15 -1062.687704 0.0207 MDMin: 145 16:55:16 -1062.687705 0.0204 MDMin: 146 16:55:16 -1062.687705 0.0197 MDMin: 147 16:55:16 -1062.687706 0.0183 MDMin: 148 16:55:16 -1062.687708 0.0170 MDMin: 149 16:55:17 -1062.687708 0.0165 MDMin: 150 16:55:18 -1062.687709 0.0161 MDMin: 151 16:55:18 -1062.687710 0.0152 MDMin: 152 16:55:19 -1062.687712 0.0140 MDMin: 153 16:55:20 -1062.687713 0.0133 MDMin: 154 16:55:21 -1062.687714 0.0130 MDMin: 155 16:55:23 -1062.687715 0.0122 MDMin: 156 16:55:24 -1062.687718 0.0111 MDMin: 157 16:55:26 -1062.687720 0.0103 MDMin: 158 16:55:27 -1062.687721 0.0101 MDMin: 159 16:55:28 -1062.687722 0.0096 MDMin: 160 16:55:30 -1062.687725 0.0088 MDMin: 161 16:55:31 -1062.687727 0.0084 MDMin: 162 16:55:31 -1062.687728 0.0085 MDMin: 163 16:55:32 -1062.687728 0.0085 MDMin: 164 16:55:33 -1062.687730 0.0087 MDMin: 165 16:55:34 -1062.687733 0.0089 MDMin: 166 16:55:35 -1062.687735 0.0090 MDMin: 167 16:55:36 -1062.687735 0.0091 MDMin: 168 16:55:38 -1062.687736 0.0092 MDMin: 169 16:55:39 -1062.687738 0.0094 MDMin: 170 16:55:39 -1062.687740 0.0095 MDMin: 171 16:55:40 -1062.687741 0.0096 MDMin: 172 16:55:42 -1062.687741 0.0097 MDMin: 173 16:55:44 -1062.687743 0.0099 MDMin: 174 16:55:45 -1062.687744 0.0101 MDMin: 175 16:55:46 -1062.687746 0.0102 MDMin: 176 16:55:47 -1062.687746 0.0103 MDMin: 177 16:55:49 -1062.687747 0.0104 MDMin: 178 16:55:50 -1062.687749 0.0107 MDMin: 179 16:55:50 -1062.687750 0.0109 MDMin: 180 16:55:51 -1062.687750 0.0110 MDMin: 181 16:55:51 -1062.687751 0.0111 MDMin: 182 16:55:52 -1062.687752 0.0113 MDMin: 183 16:55:53 -1062.687753 0.0116 MDMin: 184 16:55:54 -1062.687753 0.0117 MDMin: 185 16:55:55 -1062.687754 0.0119 MDMin: 186 16:55:55 -1062.687754 0.0121 MDMin: 187 16:55:56 -1062.687755 0.0124 MDMin: 188 16:55:57 -1062.687756 0.0127 MDMin: 189 16:55:58 -1062.687756 0.0128 MDMin: 190 16:55:59 -1062.687756 0.0131 MDMin: 191 16:56:00 -1062.687757 0.0135 MDMin: 192 16:56:00 -1062.687757 0.0138 MDMin: 193 16:56:01 -1062.687758 0.0140 MDMin: 194 16:56:02 -1062.687758 0.0143 MDMin: 195 16:56:03 -1062.687758 0.0148 MDMin: 196 16:56:04 -1062.687759 0.0152 MDMin: 197 16:56:04 -1062.687759 0.0155 MDMin: 198 16:56:05 -1062.687759 0.0158 MDMin: 199 16:56:06 -1062.687759 0.0163 MDMin: 200 16:56:07 -1062.687759 0.0169 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1062.687736 Iterations: 15 Function evaluations: 30 Formation Energy: 2.446541971332863 Migration Energy: 0.6647854311913761 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:08 -1841.142396 1.4072 MDMin: 1 16:56:08 -1841.383300 0.7853 MDMin: 2 16:56:09 -1841.618626 0.3201 MDMin: 3 16:56:09 -1841.669018 0.2548 MDMin: 4 16:56:09 -1841.686143 0.1659 MDMin: 5 16:56:09 -1841.697632 0.1021 MDMin: 6 16:56:09 -1841.702727 0.0808 MDMin: 7 16:56:10 -1841.706069 0.0418 MDMin: 8 16:56:11 -1841.706790 0.0360 MDMin: 9 16:56:12 -1841.707639 0.0268 MDMin: 10 16:56:13 -1841.708074 0.0406 MDMin: 11 16:56:14 -1841.708337 0.0184 MDMin: 12 16:56:14 -1841.708561 0.0150 MDMin: 13 16:56:16 -1841.708758 0.0170 MDMin: 14 16:56:17 -1841.708833 0.0104 MDMin: 15 16:56:18 -1841.708870 0.0097 MDMin: 16 16:56:20 -1841.708939 0.0266 MDMin: 17 16:56:20 -1841.709017 0.0100 MDMin: 18 16:56:21 -1841.709060 0.0151 MDMin: 19 16:56:22 -1841.709067 0.0102 MDMin: 20 16:56:22 -1841.709076 0.0082 MDMin: 21 16:56:23 -1841.709084 0.0074 MDMin: 22 16:56:24 -1841.709087 0.0089 MDMin: 23 16:56:24 -1841.709087 0.0066 MDMin: 24 16:56:24 -1841.709086 0.0063 MDMin: 25 16:56:25 -1841.709083 0.0057 MDMin: 26 16:56:26 -1841.709080 0.0055 MDMin: 27 16:56:27 -1841.709078 0.0055 MDMin: 28 16:56:29 -1841.709073 0.0052 MDMin: 29 16:56:31 -1841.709066 0.0050 MDMin: 30 16:56:32 -1841.709063 0.0049 MDMin: 31 16:56:33 -1841.709060 0.0049 MDMin: 32 16:56:35 -1841.709054 0.0048 MDMin: 33 16:56:36 -1841.709046 0.0046 MDMin: 34 16:56:38 -1841.709041 0.0046 MDMin: 35 16:56:38 -1841.709039 0.0045 MDMin: 36 16:56:40 -1841.709032 0.0045 MDMin: 37 16:56:41 -1841.709023 0.0044 MDMin: 38 16:56:41 -1841.709018 0.0043 MDMin: 39 16:56:42 -1841.709017 0.0043 MDMin: 40 16:56:44 -1841.709010 0.0043 MDMin: 41 16:56:45 -1841.709002 0.0042 MDMin: 42 16:56:46 -1841.708998 0.0042 MDMin: 43 16:56:47 -1841.708996 0.0042 MDMin: 44 16:56:48 -1841.708990 0.0042 MDMin: 45 16:56:50 -1841.708983 0.0042 MDMin: 46 16:56:51 -1841.708977 0.0042 MDMin: 47 16:56:52 -1841.708975 0.0042 MDMin: 48 16:56:53 -1841.708970 0.0042 MDMin: 49 16:56:54 -1841.708964 0.0042 MDMin: 50 16:56:55 -1841.708959 0.0042 MDMin: 51 16:56:56 -1841.708957 0.0042 MDMin: 52 16:56:56 -1841.708955 0.0043 MDMin: 53 16:56:57 -1841.708950 0.0043 MDMin: 54 16:56:58 -1841.708946 0.0043 MDMin: 55 16:57:00 -1841.708944 0.0044 MDMin: 56 16:57:00 -1841.708942 0.0044 MDMin: 57 16:57:01 -1841.708939 0.0045 MDMin: 58 16:57:02 -1841.708935 0.0045 MDMin: 59 16:57:03 -1841.708933 0.0046 MDMin: 60 16:57:03 -1841.708931 0.0046 MDMin: 61 16:57:04 -1841.708928 0.0047 MDMin: 62 16:57:05 -1841.708924 0.0048 MDMin: 63 16:57:07 -1841.708922 0.0049 MDMin: 64 16:57:09 -1841.708920 0.0050 MDMin: 65 16:57:10 -1841.708918 0.0050 MDMin: 66 16:57:11 -1841.708915 0.0052 MDMin: 67 16:57:11 -1841.708912 0.0053 MDMin: 68 16:57:12 -1841.708911 0.0054 MDMin: 69 16:57:13 -1841.708909 0.0055 MDMin: 70 16:57:14 -1841.708906 0.0057 MDMin: 71 16:57:15 -1841.708904 0.0058 MDMin: 72 16:57:16 -1841.708903 0.0059 MDMin: 73 16:57:18 -1841.708901 0.0060 MDMin: 74 16:57:19 -1841.708899 0.0062 MDMin: 75 16:57:20 -1841.708897 0.0064 MDMin: 76 16:57:21 -1841.708896 0.0065 MDMin: 77 16:57:22 -1841.708895 0.0066 MDMin: 78 16:57:22 -1841.708893 0.0068 MDMin: 79 16:57:24 -1841.708891 0.0071 MDMin: 80 16:57:25 -1841.708890 0.0072 MDMin: 81 16:57:25 -1841.708889 0.0074 MDMin: 82 16:57:26 -1841.708887 0.0076 MDMin: 83 16:57:28 -1841.708886 0.0078 MDMin: 84 16:57:28 -1841.708884 0.0080 MDMin: 85 16:57:29 -1841.708883 0.0082 MDMin: 86 16:57:31 -1841.708882 0.0084 MDMin: 87 16:57:32 -1841.708881 0.0087 MDMin: 88 16:57:33 -1841.708880 0.0089 MDMin: 89 16:57:34 -1841.708879 0.0090 MDMin: 90 16:57:35 -1841.708878 0.0093 MDMin: 91 16:57:35 -1841.708876 0.0096 MDMin: 92 16:57:37 -1841.708875 0.0098 MDMin: 93 16:57:38 -1841.708875 0.0099 MDMin: 94 16:57:39 -1841.708874 0.0102 MDMin: 95 16:57:40 -1841.708872 0.0105 MDMin: 96 16:57:40 -1841.708872 0.0107 MDMin: 97 16:57:42 -1841.708871 0.0109 MDMin: 98 16:57:43 -1841.708870 0.0111 MDMin: 99 16:57:44 -1841.708869 0.0114 MDMin: 100 16:57:45 -1841.708868 0.0116 MDMin: 101 16:57:45 -1841.708868 0.0118 MDMin: 102 16:57:46 -1841.708867 0.0119 MDMin: 103 16:57:47 -1841.708866 0.0122 MDMin: 104 16:57:48 -1841.708866 0.0124 MDMin: 105 16:57:49 -1841.708865 0.0125 MDMin: 106 16:57:51 -1841.708864 0.0127 MDMin: 107 16:57:51 -1841.708864 0.0129 MDMin: 108 16:57:52 -1841.708863 0.0131 MDMin: 109 16:57:53 -1841.708863 0.0132 MDMin: 110 16:57:54 -1841.708862 0.0133 MDMin: 111 16:57:55 -1841.708862 0.0135 MDMin: 112 16:57:56 -1841.708861 0.0136 MDMin: 113 16:57:57 -1841.708861 0.0137 MDMin: 114 16:57:58 -1841.708860 0.0137 MDMin: 115 16:57:59 -1841.708860 0.0138 MDMin: 116 16:57:59 -1841.708859 0.0139 MDMin: 117 16:58:00 -1841.708859 0.0139 MDMin: 118 16:58:02 -1841.708859 0.0140 MDMin: 119 16:58:03 -1841.708858 0.0140 MDMin: 120 16:58:03 -1841.708858 0.0140 MDMin: 121 16:58:04 -1841.708857 0.0391 MDMin: 122 16:58:05 -1841.708856 0.0350 MDMin: 123 16:58:06 -1841.708854 0.0292 MDMin: 124 16:58:06 -1841.708852 0.0267 MDMin: 125 16:58:07 -1841.708851 0.0260 MDMin: 126 16:58:09 -1841.708851 0.0258 MDMin: 127 16:58:10 -1841.708850 0.0250 MDMin: 128 16:58:11 -1841.708849 0.0241 MDMin: 129 16:58:12 -1841.708849 0.0236 MDMin: 130 16:58:14 -1841.708849 0.0234 MDMin: 131 16:58:15 -1841.708849 0.0228 MDMin: 132 16:58:17 -1841.708849 0.0298 MDMin: 133 16:58:18 -1841.708849 0.0279 MDMin: 134 16:58:18 -1841.708849 0.0231 MDMin: 135 16:58:19 -1841.708849 0.0203 MDMin: 136 16:58:20 -1841.708849 0.0187 MDMin: 137 16:58:21 -1841.708849 0.0186 MDMin: 138 16:58:22 -1841.708849 0.0182 MDMin: 139 16:58:23 -1841.708850 0.0173 MDMin: 140 16:58:24 -1841.708851 0.0164 MDMin: 141 16:58:25 -1841.708851 0.0161 MDMin: 142 16:58:26 -1841.708851 0.0159 MDMin: 143 16:58:27 -1841.708852 0.0152 MDMin: 144 16:58:28 -1841.708853 0.0143 MDMin: 145 16:58:28 -1841.708853 0.0137 MDMin: 146 16:58:30 -1841.708854 0.0135 MDMin: 147 16:58:31 -1841.708854 0.0130 MDMin: 148 16:58:32 -1841.708856 0.0121 MDMin: 149 16:58:33 -1841.708858 0.0109 MDMin: 150 16:58:34 -1841.708860 0.0105 MDMin: 151 16:58:34 -1841.708863 0.0114 MDMin: 152 16:58:35 -1841.708863 0.0116 MDMin: 153 16:58:36 -1841.708863 0.0117 MDMin: 154 16:58:37 -1841.708864 0.0121 MDMin: 155 16:58:38 -1841.708865 0.0127 MDMin: 156 16:58:39 -1841.708866 0.0132 MDMin: 157 16:58:40 -1841.708867 0.0134 MDMin: 158 16:58:42 -1841.708867 0.0136 MDMin: 159 16:58:43 -1841.708868 0.0140 MDMin: 160 16:58:45 -1841.708869 0.0147 MDMin: 161 16:58:46 -1841.708869 0.0153 MDMin: 162 16:58:47 -1841.708870 0.0155 MDMin: 163 16:58:47 -1841.708870 0.0158 MDMin: 164 16:58:49 -1841.708871 0.0164 MDMin: 165 16:58:50 -1841.708871 0.0171 MDMin: 166 16:58:51 -1841.708872 0.0175 MDMin: 167 16:58:52 -1841.708872 0.0178 MDMin: 168 16:58:53 -1841.708872 0.0185 MDMin: 169 16:58:54 -1841.708873 0.0193 MDMin: 170 16:58:55 -1841.708873 0.0199 MDMin: 171 16:58:56 -1841.708873 0.0203 MDMin: 172 16:58:57 -1841.708873 0.0210 MDMin: 173 16:58:58 -1841.708874 0.0220 MDMin: 174 16:58:59 -1841.708874 0.0228 MDMin: 175 16:58:59 -1841.708874 0.0233 MDMin: 176 16:59:00 -1841.708874 0.0241 MDMin: 177 16:59:00 -1841.708875 0.0252 MDMin: 178 16:59:02 -1841.708875 0.0262 MDMin: 179 16:59:02 -1841.708875 0.0270 MDMin: 180 16:59:04 -1841.708875 0.0278 MDMin: 181 16:59:04 -1841.708875 0.0290 MDMin: 182 16:59:04 -1841.708875 0.0303 MDMin: 183 16:59:05 -1841.708875 0.0312 MDMin: 184 16:59:06 -1841.708875 0.0321 MDMin: 185 16:59:07 -1841.708875 0.0334 MDMin: 186 16:59:09 -1841.708876 0.0349 MDMin: 187 16:59:10 -1841.708876 0.0360 MDMin: 188 16:59:12 -1841.708876 0.0371 MDMin: 189 16:59:13 -1841.708876 0.0384 MDMin: 190 16:59:14 -1841.708875 0.0400 MDMin: 191 16:59:14 -1841.708875 0.0413 MDMin: 192 16:59:15 -1841.708875 0.0424 MDMin: 193 16:59:16 -1841.708875 0.0437 MDMin: 194 16:59:17 -1841.708875 0.0453 MDMin: 195 16:59:18 -1841.708875 0.0466 MDMin: 196 16:59:18 -1841.708875 0.0476 MDMin: 197 16:59:19 -1841.708875 0.0488 MDMin: 198 16:59:20 -1841.708875 0.0501 MDMin: 199 16:59:20 -1841.708875 0.0512 MDMin: 200 16:59:22 -1841.708875 0.0520 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1841.708849 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4444532687023184 Migration Energy: 0.6635510967707887 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:25 -2928.343481 1.4085 MDMin: 1 16:59:26 -2928.584958 0.7854 MDMin: 2 16:59:27 -2928.820753 0.3205 MDMin: 3 16:59:28 -2928.870906 0.2552 MDMin: 4 16:59:29 -2928.888081 0.1658 MDMin: 5 16:59:30 -2928.899550 0.1016 MDMin: 6 16:59:31 -2928.904576 0.0820 MDMin: 7 16:59:32 -2928.908001 0.0421 MDMin: 8 16:59:33 -2928.908819 0.0355 MDMin: 9 16:59:33 -2928.909706 0.0273 MDMin: 10 16:59:34 -2928.910120 0.0414 MDMin: 11 16:59:35 -2928.910341 0.0191 MDMin: 12 16:59:35 -2928.910633 0.0153 MDMin: 13 16:59:36 -2928.910827 0.0193 MDMin: 14 16:59:37 -2928.910937 0.0106 MDMin: 15 16:59:38 -2928.911020 0.0270 MDMin: 16 16:59:39 -2928.911107 0.0161 MDMin: 17 16:59:40 -2928.911166 0.0142 MDMin: 18 16:59:41 -2928.911189 0.0121 MDMin: 19 16:59:41 -2928.911220 0.0107 MDMin: 20 16:59:42 -2928.911257 0.0091 MDMin: 21 16:59:43 -2928.911277 0.0085 MDMin: 22 16:59:43 -2928.911285 0.0081 MDMin: 23 16:59:44 -2928.911301 0.0074 MDMin: 24 16:59:45 -2928.911319 0.0067 MDMin: 25 16:59:46 -2928.911327 0.0070 MDMin: 26 16:59:47 -2928.911329 0.0062 MDMin: 27 16:59:48 -2928.911334 0.0059 MDMin: 28 16:59:49 -2928.911338 0.0056 MDMin: 29 16:59:50 -2928.911339 0.0055 MDMin: 30 16:59:50 -2928.911339 0.0054 MDMin: 31 16:59:51 -2928.911338 0.0053 MDMin: 32 16:59:52 -2928.911336 0.0050 MDMin: 33 16:59:52 -2928.911332 0.0056 MDMin: 34 16:59:53 -2928.911330 0.0048 MDMin: 35 16:59:54 -2928.911329 0.0048 MDMin: 36 16:59:55 -2928.911325 0.0047 MDMin: 37 16:59:55 -2928.911319 0.0046 MDMin: 38 16:59:55 -2928.911314 0.0046 MDMin: 39 16:59:56 -2928.911313 0.0046 MDMin: 40 16:59:57 -2928.911308 0.0045 MDMin: 41 16:59:57 -2928.911303 0.0045 MDMin: 42 16:59:59 -2928.911301 0.0045 MDMin: 43 17:00:00 -2928.911299 0.0044 MDMin: 44 17:00:01 -2928.911294 0.0044 MDMin: 45 17:00:01 -2928.911290 0.0044 MDMin: 46 17:00:02 -2928.911288 0.0044 MDMin: 47 17:00:03 -2928.911285 0.0044 MDMin: 48 17:00:03 -2928.911281 0.0044 MDMin: 49 17:00:04 -2928.911278 0.0044 MDMin: 50 17:00:04 -2928.911276 0.0044 MDMin: 51 17:00:05 -2928.911274 0.0044 MDMin: 52 17:00:06 -2928.911270 0.0044 MDMin: 53 17:00:06 -2928.911267 0.0044 MDMin: 54 17:00:07 -2928.911265 0.0044 MDMin: 55 17:00:08 -2928.911263 0.0044 MDMin: 56 17:00:09 -2928.911260 0.0044 MDMin: 57 17:00:09 -2928.911257 0.0044 MDMin: 58 17:00:10 -2928.911255 0.0044 MDMin: 59 17:00:11 -2928.911253 0.0044 MDMin: 60 17:00:12 -2928.911250 0.0044 MDMin: 61 17:00:12 -2928.911247 0.0044 MDMin: 62 17:00:13 -2928.911246 0.0045 MDMin: 63 17:00:13 -2928.911244 0.0045 MDMin: 64 17:00:14 -2928.911241 0.0045 MDMin: 65 17:00:15 -2928.911239 0.0046 MDMin: 66 17:00:16 -2928.911237 0.0046 MDMin: 67 17:00:16 -2928.911236 0.0046 MDMin: 68 17:00:17 -2928.911234 0.0047 MDMin: 69 17:00:17 -2928.911231 0.0047 MDMin: 70 17:00:18 -2928.911230 0.0048 MDMin: 71 17:00:18 -2928.911229 0.0048 MDMin: 72 17:00:19 -2928.911227 0.0049 MDMin: 73 17:00:20 -2928.911225 0.0049 MDMin: 74 17:00:20 -2928.911223 0.0050 MDMin: 75 17:00:21 -2928.911222 0.0051 MDMin: 76 17:00:22 -2928.911220 0.0051 MDMin: 77 17:00:22 -2928.911218 0.0052 MDMin: 78 17:00:23 -2928.911217 0.0053 MDMin: 79 17:00:24 -2928.911216 0.0054 MDMin: 80 17:00:24 -2928.911215 0.0055 MDMin: 81 17:00:26 -2928.911213 0.0056 MDMin: 82 17:00:26 -2928.911212 0.0057 MDMin: 83 17:00:27 -2928.911211 0.0058 MDMin: 84 17:00:28 -2928.911210 0.0059 MDMin: 85 17:00:28 -2928.911208 0.0060 MDMin: 86 17:00:29 -2928.911207 0.0062 MDMin: 87 17:00:30 -2928.911206 0.0063 MDMin: 88 17:00:31 -2928.911205 0.0064 MDMin: 89 17:00:31 -2928.911204 0.0065 MDMin: 90 17:00:32 -2928.911203 0.0067 MDMin: 91 17:00:33 -2928.911202 0.0068 MDMin: 92 17:00:33 -2928.911201 0.0069 MDMin: 93 17:00:34 -2928.911200 0.0071 MDMin: 94 17:00:34 -2928.911199 0.0073 MDMin: 95 17:00:35 -2928.911199 0.0074 MDMin: 96 17:00:35 -2928.911198 0.0076 MDMin: 97 17:00:36 -2928.911197 0.0078 MDMin: 98 17:00:37 -2928.911196 0.0080 MDMin: 99 17:00:37 -2928.911196 0.0081 MDMin: 100 17:00:38 -2928.911195 0.0083 MDMin: 101 17:00:39 -2928.911194 0.0085 MDMin: 102 17:00:39 -2928.911193 0.0087 MDMin: 103 17:00:40 -2928.911193 0.0089 MDMin: 104 17:00:41 -2928.911192 0.0090 MDMin: 105 17:00:42 -2928.911192 0.0092 MDMin: 106 17:00:43 -2928.911191 0.0094 MDMin: 107 17:00:43 -2928.911191 0.0096 MDMin: 108 17:00:43 -2928.911190 0.0098 MDMin: 109 17:00:44 -2928.911190 0.0100 MDMin: 110 17:00:45 -2928.911189 0.0102 MDMin: 111 17:00:46 -2928.911189 0.0104 MDMin: 112 17:00:46 -2928.911188 0.0105 MDMin: 113 17:00:47 -2928.911188 0.0107 MDMin: 114 17:00:48 -2928.911188 0.0109 MDMin: 115 17:00:48 -2928.911187 0.0111 MDMin: 116 17:00:49 -2928.911187 0.0112 MDMin: 117 17:00:49 -2928.911187 0.0114 MDMin: 118 17:00:50 -2928.911186 0.0116 MDMin: 119 17:00:50 -2928.911186 0.0118 MDMin: 120 17:00:51 -2928.911186 0.0119 MDMin: 121 17:00:51 -2928.911185 0.0335 MDMin: 122 17:00:51 -2928.911184 0.0290 MDMin: 123 17:00:51 -2928.911183 0.0232 MDMin: 124 17:00:51 -2928.911182 0.0210 MDMin: 125 17:00:52 -2928.911182 0.0204 MDMin: 126 17:00:52 -2928.911181 0.0202 MDMin: 127 17:00:53 -2928.911181 0.0196 MDMin: 128 17:00:53 -2928.911181 0.0188 MDMin: 129 17:00:53 -2928.911181 0.0183 MDMin: 130 17:00:54 -2928.911181 0.0182 MDMin: 131 17:00:54 -2928.911181 0.0271 MDMin: 132 17:00:55 -2928.911181 0.0244 MDMin: 133 17:00:55 -2928.911181 0.0196 MDMin: 134 17:00:56 -2928.911181 0.0176 MDMin: 135 17:00:56 -2928.911182 0.0158 MDMin: 136 17:00:56 -2928.911182 0.0163 MDMin: 137 17:00:57 -2928.911182 0.0161 MDMin: 138 17:00:57 -2928.911183 0.0156 MDMin: 139 17:00:57 -2928.911183 0.0154 MDMin: 140 17:00:58 -2928.911184 0.0151 MDMin: 141 17:00:59 -2928.911184 0.0150 MDMin: 142 17:00:59 -2928.911184 0.0147 MDMin: 143 17:00:59 -2928.911185 0.0143 MDMin: 144 17:01:00 -2928.911186 0.0139 MDMin: 145 17:01:00 -2928.911186 0.0138 MDMin: 146 17:01:01 -2928.911187 0.0135 MDMin: 147 17:01:01 -2928.911188 0.0130 MDMin: 148 17:01:02 -2928.911189 0.0122 MDMin: 149 17:01:02 -2928.911190 0.0119 MDMin: 150 17:01:03 -2928.911190 0.0118 MDMin: 151 17:01:03 -2928.911191 0.0114 MDMin: 152 17:01:03 -2928.911192 0.0110 MDMin: 153 17:01:04 -2928.911192 0.0111 MDMin: 154 17:01:04 -2928.911193 0.0113 MDMin: 155 17:01:05 -2928.911193 0.0117 MDMin: 156 17:01:05 -2928.911194 0.0124 MDMin: 157 17:01:06 -2928.911195 0.0128 MDMin: 158 17:01:06 -2928.911195 0.0130 MDMin: 159 17:01:07 -2928.911196 0.0135 MDMin: 160 17:01:07 -2928.911196 0.0142 MDMin: 161 17:01:08 -2928.911197 0.0149 MDMin: 162 17:01:08 -2928.911197 0.0152 MDMin: 163 17:01:09 -2928.911198 0.0156 MDMin: 164 17:01:09 -2928.911198 0.0163 MDMin: 165 17:01:09 -2928.911199 0.0170 MDMin: 166 17:01:10 -2928.911199 0.0176 MDMin: 167 17:01:10 -2928.911199 0.0180 MDMin: 168 17:01:10 -2928.911200 0.0187 MDMin: 169 17:01:11 -2928.911200 0.0197 MDMin: 170 17:01:11 -2928.911201 0.0205 MDMin: 171 17:01:12 -2928.911201 0.0210 MDMin: 172 17:01:12 -2928.911201 0.0218 MDMin: 173 17:01:12 -2928.911201 0.0229 MDMin: 174 17:01:13 -2928.911202 0.0239 MDMin: 175 17:01:13 -2928.911202 0.0246 MDMin: 176 17:01:14 -2928.911202 0.0255 MDMin: 177 17:01:14 -2928.911202 0.0267 MDMin: 178 17:01:14 -2928.911203 0.0280 MDMin: 179 17:01:15 -2928.911203 0.0290 MDMin: 180 17:01:15 -2928.911203 0.0299 MDMin: 181 17:01:16 -2928.911203 0.0313 MDMin: 182 17:01:16 -2928.911203 0.0328 MDMin: 183 17:01:16 -2928.911203 0.0340 MDMin: 184 17:01:17 -2928.911203 0.0351 MDMin: 185 17:01:17 -2928.911204 0.0366 MDMin: 186 17:01:18 -2928.911204 0.0384 MDMin: 187 17:01:18 -2928.911204 0.0398 MDMin: 188 17:01:18 -2928.911204 0.0410 MDMin: 189 17:01:19 -2928.911204 0.0426 MDMin: 190 17:01:19 -2928.911204 0.0444 MDMin: 191 17:01:20 -2928.911204 0.0459 MDMin: 192 17:01:20 -2928.911204 0.0471 MDMin: 193 17:01:21 -2928.911204 0.0486 MDMin: 194 17:01:21 -2928.911204 0.0502 MDMin: 195 17:01:22 -2928.911204 0.0516 MDMin: 196 17:01:22 -2928.911204 0.0527 MDMin: 197 17:01:23 -2928.911204 0.0539 MDMin: 198 17:01:23 -2928.911204 0.0551 MDMin: 199 17:01:23 -2928.911204 0.0561 MDMin: 200 17:01:23 -2928.911204 0.0568 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2928.917527 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4434915472561443 Migration Energy: 0.6564859144209549 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6647854311913761, 2.446541971332863] [6, 0.6635510967707887, 2.4444532687023184] [7, 0.6564859144209549, 2.4434915472561443] [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: [0.6647854311913761, 0.6635510967707887] Fitting Results: (array([0.66185558, 0.36623109]), 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: [0.6635510967707887, 0.6564859144209549] Fitting Results: (array([0.64446954, 4.12161598]), 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: [0.6647854311913761, 0.6635510967707887, 0.6564859144209549] Fitting Results: (array([0.65406146, 1.4562841 ]), array([1.17242657e-05]), 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: [2.446541971332863, 2.4444532687023184] Fitting Results: (array([2.44158417, 0.61972496]), 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: [2.4444532687023184, 2.4434915472561443] Fitting Results: (array([2.44185586, 0.56103952]), 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: [2.446541971332863, 2.4444532687023184, 2.4434915472561443] Fitting Results: (array([2.44170597, 0.60269069]), array([2.86310635e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6444695412905288, 0.00959192112834184] Vacancy Formation Energy: [2.441855863536667, 0.00014989305575596745] 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" 0.6444695412905288 "source-unit" "eV" "source-std-uncert-value" 0.00959192112834184 } "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" 2.8667457550764093 "source-unit" "angstrom" } "host-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "host-c" { "source-value" 2.8667457550764093 "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" 2.441855863536667 "source-unit" "eV" "source-std-uncert-value" 0.00014989305575596745 } "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" 2.8667457550764093 "source-unit" "angstrom" } "host-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "host-c" { "source-value" 2.8667457550764093 "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" -8.56063504896476 "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" 2.8667457550764093 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8667457550764093 "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" ] } } ]