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: Cr EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 bcc [2.8846026957035074] 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 16:27:02 -1015.954743 1.2465 MDMin: 1 16:27:02 -1016.136061 0.7544 MDMin: 2 16:27:02 -1016.327026 0.2837 MDMin: 3 16:27:02 -1016.375059 0.2216 MDMin: 4 16:27:02 -1016.391124 0.1497 MDMin: 5 16:27:02 -1016.404555 0.1095 MDMin: 6 16:27:02 -1016.410558 0.0755 MDMin: 7 16:27:02 -1016.413251 0.0669 MDMin: 8 16:27:02 -1016.415606 0.0506 MDMin: 9 16:27:03 -1016.417426 0.0295 MDMin: 10 16:27:03 -1016.417770 0.0435 MDMin: 11 16:27:03 -1016.418047 0.0212 MDMin: 12 16:27:03 -1016.418244 0.0223 MDMin: 13 16:27:03 -1016.418356 0.0144 MDMin: 14 16:27:03 -1016.418470 0.0111 MDMin: 15 16:27:03 -1016.418538 0.0113 MDMin: 16 16:27:03 -1016.418578 0.0075 MDMin: 17 16:27:03 -1016.418609 0.0069 MDMin: 18 16:27:03 -1016.418640 0.0077 MDMin: 19 16:27:04 -1016.418657 0.0084 MDMin: 20 16:27:04 -1016.418664 0.0043 MDMin: 21 16:27:04 -1016.418676 0.0039 MDMin: 22 16:27:04 -1016.418689 0.0077 MDMin: 23 16:27:04 -1016.418694 0.0104 MDMin: 24 16:27:04 -1016.418696 0.0030 MDMin: 25 16:27:05 -1016.418701 0.0039 MDMin: 26 16:27:05 -1016.418704 0.0074 MDMin: 27 16:27:06 -1016.418706 0.0030 MDMin: 28 16:27:06 -1016.418707 0.0026 MDMin: 29 16:27:07 -1016.418709 0.0031 MDMin: 30 16:27:07 -1016.418710 0.0054 MDMin: 31 16:27:08 -1016.418711 0.0027 MDMin: 32 16:27:08 -1016.418711 0.0027 MDMin: 33 16:27:08 -1016.418712 0.0027 MDMin: 34 16:27:08 -1016.418712 0.0035 MDMin: 35 16:27:09 -1016.418712 0.0027 MDMin: 36 16:27:09 -1016.418713 0.0027 MDMin: 37 16:27:10 -1016.418713 0.0027 MDMin: 38 16:27:10 -1016.418713 0.0027 MDMin: 39 16:27:10 -1016.418713 0.0027 MDMin: 40 16:27:11 -1016.418713 0.0027 MDMin: 41 16:27:11 -1016.418713 0.0026 MDMin: 42 16:27:12 -1016.418713 0.0026 MDMin: 43 16:27:12 -1016.418713 0.0026 MDMin: 44 16:27:13 -1016.418713 0.0026 MDMin: 45 16:27:13 -1016.418713 0.0026 MDMin: 46 16:27:14 -1016.418713 0.0026 MDMin: 47 16:27:14 -1016.418713 0.0025 MDMin: 48 16:27:15 -1016.418713 0.0025 MDMin: 49 16:27:15 -1016.418713 0.0025 MDMin: 50 16:27:15 -1016.418713 0.0025 MDMin: 51 16:27:16 -1016.418713 0.0025 MDMin: 52 16:27:16 -1016.418713 0.0024 MDMin: 53 16:27:16 -1016.418713 0.0024 MDMin: 54 16:27:17 -1016.418713 0.0024 MDMin: 55 16:27:17 -1016.418713 0.0024 MDMin: 56 16:27:18 -1016.418713 0.0024 MDMin: 57 16:27:18 -1016.418713 0.0023 MDMin: 58 16:27:18 -1016.418713 0.0023 MDMin: 59 16:27:19 -1016.418713 0.0023 MDMin: 60 16:27:19 -1016.418713 0.0023 MDMin: 61 16:27:19 -1016.418713 0.0023 MDMin: 62 16:27:20 -1016.418713 0.0023 MDMin: 63 16:27:20 -1016.418713 0.0022 MDMin: 64 16:27:20 -1016.418713 0.0022 MDMin: 65 16:27:20 -1016.418713 0.0022 MDMin: 66 16:27:20 -1016.418713 0.0022 MDMin: 67 16:27:20 -1016.418713 0.0022 MDMin: 68 16:27:21 -1016.418713 0.0022 MDMin: 69 16:27:21 -1016.418713 0.0022 MDMin: 70 16:27:21 -1016.418713 0.0022 MDMin: 71 16:27:22 -1016.418713 0.0021 MDMin: 72 16:27:22 -1016.418713 0.0021 MDMin: 73 16:27:23 -1016.418713 0.0021 MDMin: 74 16:27:24 -1016.418713 0.0021 MDMin: 75 16:27:25 -1016.418713 0.0021 MDMin: 76 16:27:25 -1016.418713 0.0021 MDMin: 77 16:27:27 -1016.418713 0.0021 MDMin: 78 16:27:28 -1016.418713 0.0021 MDMin: 79 16:27:29 -1016.418713 0.0020 MDMin: 80 16:27:30 -1016.418713 0.0020 MDMin: 81 16:27:30 -1016.418713 0.0020 MDMin: 82 16:27:31 -1016.418713 0.0020 MDMin: 83 16:27:33 -1016.418713 0.0020 MDMin: 84 16:27:33 -1016.418713 0.0020 MDMin: 85 16:27:34 -1016.418713 0.0020 MDMin: 86 16:27:35 -1016.418713 0.0020 MDMin: 87 16:27:35 -1016.418713 0.0020 MDMin: 88 16:27:36 -1016.418713 0.0019 MDMin: 89 16:27:37 -1016.418713 0.0019 MDMin: 90 16:27:37 -1016.418713 0.0019 MDMin: 91 16:27:38 -1016.418713 0.0019 MDMin: 92 16:27:39 -1016.418713 0.0019 MDMin: 93 16:27:40 -1016.418713 0.0019 MDMin: 94 16:27:41 -1016.418713 0.0019 MDMin: 95 16:27:41 -1016.418714 0.0019 MDMin: 96 16:27:42 -1016.418714 0.0019 MDMin: 97 16:27:43 -1016.418714 0.0019 MDMin: 98 16:27:44 -1016.418714 0.0018 MDMin: 99 16:27:45 -1016.418714 0.0018 MDMin: 100 16:27:45 -1016.418714 0.0018 MDMin: 101 16:27:45 -1016.418714 0.0018 MDMin: 102 16:27:45 -1016.418714 0.0018 MDMin: 103 16:27:45 -1016.418714 0.0018 MDMin: 104 16:27:45 -1016.418714 0.0018 MDMin: 105 16:27:46 -1016.418714 0.0018 MDMin: 106 16:27:47 -1016.418714 0.0018 MDMin: 107 16:27:48 -1016.418714 0.0018 MDMin: 108 16:27:48 -1016.418714 0.0017 MDMin: 109 16:27:49 -1016.418714 0.0017 MDMin: 110 16:27:50 -1016.418714 0.0017 MDMin: 111 16:27:51 -1016.418714 0.0017 MDMin: 112 16:27:51 -1016.418714 0.0017 MDMin: 113 16:27:51 -1016.418714 0.0017 MDMin: 114 16:27:51 -1016.418714 0.0017 MDMin: 115 16:27:52 -1016.418714 0.0017 MDMin: 116 16:27:53 -1016.418714 0.0017 MDMin: 117 16:27:53 -1016.418714 0.0017 MDMin: 118 16:27:54 -1016.418714 0.0017 MDMin: 119 16:27:55 -1016.418714 0.0017 MDMin: 120 16:27:55 -1016.418715 0.0016 MDMin: 121 16:27:56 -1016.418715 0.0016 MDMin: 122 16:27:57 -1016.418715 0.0016 MDMin: 123 16:27:57 -1016.418715 0.0016 MDMin: 124 16:27:58 -1016.418715 0.0016 MDMin: 125 16:27:59 -1016.418715 0.0016 MDMin: 126 16:27:59 -1016.418715 0.0016 MDMin: 127 16:28:00 -1016.418715 0.0016 MDMin: 128 16:28:01 -1016.418715 0.0016 MDMin: 129 16:28:02 -1016.418715 0.0016 MDMin: 130 16:28:02 -1016.418715 0.0016 MDMin: 131 16:28:03 -1016.418715 0.0016 MDMin: 132 16:28:03 -1016.418715 0.0015 MDMin: 133 16:28:03 -1016.418715 0.0015 MDMin: 134 16:28:03 -1016.418715 0.0015 MDMin: 135 16:28:04 -1016.418715 0.0015 MDMin: 136 16:28:05 -1016.418716 0.0015 MDMin: 137 16:28:07 -1016.418716 0.0015 MDMin: 138 16:28:07 -1016.418716 0.0015 MDMin: 139 16:28:09 -1016.418716 0.0015 MDMin: 140 16:28:09 -1016.418716 0.0015 MDMin: 141 16:28:10 -1016.418716 0.0015 MDMin: 142 16:28:11 -1016.418716 0.0015 MDMin: 143 16:28:12 -1016.418716 0.0015 MDMin: 144 16:28:12 -1016.418716 0.0015 MDMin: 145 16:28:12 -1016.418716 0.0014 MDMin: 146 16:28:12 -1016.418716 0.0014 MDMin: 147 16:28:13 -1016.418717 0.0014 MDMin: 148 16:28:13 -1016.418717 0.0014 MDMin: 149 16:28:14 -1016.418717 0.0014 MDMin: 150 16:28:14 -1016.418717 0.0014 MDMin: 151 16:28:15 -1016.418717 0.0014 MDMin: 152 16:28:16 -1016.418717 0.0014 MDMin: 153 16:28:18 -1016.418717 0.0014 MDMin: 154 16:28:19 -1016.418717 0.0014 MDMin: 155 16:28:20 -1016.418717 0.0014 MDMin: 156 16:28:21 -1016.418718 0.0014 MDMin: 157 16:28:22 -1016.418718 0.0014 MDMin: 158 16:28:23 -1016.418718 0.0014 MDMin: 159 16:28:25 -1016.418718 0.0013 MDMin: 160 16:28:26 -1016.418718 0.0013 MDMin: 161 16:28:26 -1016.418718 0.0014 MDMin: 162 16:28:27 -1016.418719 0.0014 MDMin: 163 16:28:28 -1016.418719 0.0014 MDMin: 164 16:28:29 -1016.418719 0.0014 MDMin: 165 16:28:30 -1016.418719 0.0014 MDMin: 166 16:28:30 -1016.418719 0.0014 MDMin: 167 16:28:31 -1016.418720 0.0015 MDMin: 168 16:28:31 -1016.418720 0.0015 MDMin: 169 16:28:31 -1016.418720 0.0015 MDMin: 170 16:28:33 -1016.418720 0.0015 MDMin: 171 16:28:33 -1016.418721 0.0015 MDMin: 172 16:28:34 -1016.418721 0.0016 MDMin: 173 16:28:35 -1016.418721 0.0016 MDMin: 174 16:28:35 -1016.418721 0.0016 MDMin: 175 16:28:36 -1016.418722 0.0016 MDMin: 176 16:28:36 -1016.418722 0.0016 MDMin: 177 16:28:37 -1016.418722 0.0017 MDMin: 178 16:28:37 -1016.418722 0.0017 MDMin: 179 16:28:38 -1016.418723 0.0017 MDMin: 180 16:28:39 -1016.418723 0.0017 MDMin: 181 16:28:39 -1016.418723 0.0018 MDMin: 182 16:28:40 -1016.418724 0.0018 MDMin: 183 16:28:40 -1016.418724 0.0018 MDMin: 184 16:28:41 -1016.418725 0.0019 MDMin: 185 16:28:41 -1016.418725 0.0019 MDMin: 186 16:28:42 -1016.418725 0.0019 MDMin: 187 16:28:43 -1016.418726 0.0020 MDMin: 188 16:28:44 -1016.418726 0.0020 MDMin: 189 16:28:45 -1016.418727 0.0020 MDMin: 190 16:28:46 -1016.418727 0.0021 MDMin: 191 16:28:47 -1016.418728 0.0021 MDMin: 192 16:28:48 -1016.418728 0.0021 MDMin: 193 16:28:49 -1016.418729 0.0022 MDMin: 194 16:28:50 -1016.418729 0.0022 MDMin: 195 16:28:51 -1016.418730 0.0023 MDMin: 196 16:28:52 -1016.418730 0.0023 MDMin: 197 16:28:52 -1016.418731 0.0023 MDMin: 198 16:28:53 -1016.418731 0.0024 MDMin: 199 16:28:54 -1016.418732 0.0024 MDMin: 200 16:28:55 -1016.418733 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1016.418727 Iterations: 14 Function evaluations: 28 Formation Energy: 2.314089462982224 Migration Energy: 0.6077082581074364 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:28:58 -1761.016128 1.2465 MDMin: 1 16:28:59 -1761.198194 0.7546 MDMin: 2 16:29:00 -1761.390660 0.2843 MDMin: 3 16:29:00 -1761.438767 0.2239 MDMin: 4 16:29:01 -1761.454558 0.1502 MDMin: 5 16:29:02 -1761.467687 0.1101 MDMin: 6 16:29:03 -1761.473479 0.0797 MDMin: 7 16:29:04 -1761.476189 0.0701 MDMin: 8 16:29:05 -1761.478701 0.0539 MDMin: 9 16:29:06 -1761.480657 0.0329 MDMin: 10 16:29:07 -1761.481131 0.0307 MDMin: 11 16:29:08 -1761.481494 0.0244 MDMin: 12 16:29:09 -1761.481815 0.0185 MDMin: 13 16:29:10 -1761.482012 0.0162 MDMin: 14 16:29:11 -1761.482145 0.0137 MDMin: 15 16:29:13 -1761.482277 0.0114 MDMin: 16 16:29:14 -1761.482356 0.0118 MDMin: 17 16:29:14 -1761.482395 0.0082 MDMin: 18 16:29:15 -1761.482450 0.0069 MDMin: 19 16:29:15 -1761.482508 0.0093 MDMin: 20 16:29:16 -1761.482537 0.0078 MDMin: 21 16:29:17 -1761.482551 0.0044 MDMin: 22 16:29:18 -1761.482581 0.0037 MDMin: 23 16:29:18 -1761.482619 0.0043 MDMin: 24 16:29:18 -1761.482639 0.0082 MDMin: 25 16:29:19 -1761.482644 0.0027 MDMin: 26 16:29:20 -1761.482660 0.0030 MDMin: 27 16:29:21 -1761.482672 0.0053 MDMin: 28 16:29:22 -1761.482675 0.0028 MDMin: 29 16:29:23 -1761.482682 0.0028 MDMin: 30 16:29:24 -1761.482692 0.0029 MDMin: 31 16:29:25 -1761.482697 0.0040 MDMin: 32 16:29:26 -1761.482699 0.0030 MDMin: 33 16:29:26 -1761.482704 0.0030 MDMin: 34 16:29:27 -1761.482710 0.0030 MDMin: 35 16:29:28 -1761.482714 0.0037 MDMin: 36 16:29:29 -1761.482715 0.0030 MDMin: 37 16:29:30 -1761.482717 0.0030 MDMin: 38 16:29:31 -1761.482720 0.0029 MDMin: 39 16:29:31 -1761.482721 0.0029 MDMin: 40 16:29:32 -1761.482721 0.0029 MDMin: 41 16:29:33 -1761.482722 0.0029 MDMin: 42 16:29:34 -1761.482723 0.0029 MDMin: 43 16:29:34 -1761.482724 0.0028 MDMin: 44 16:29:35 -1761.482724 0.0028 MDMin: 45 16:29:36 -1761.482725 0.0028 MDMin: 46 16:29:36 -1761.482726 0.0028 MDMin: 47 16:29:37 -1761.482726 0.0028 MDMin: 48 16:29:38 -1761.482726 0.0028 MDMin: 49 16:29:39 -1761.482727 0.0027 MDMin: 50 16:29:40 -1761.482727 0.0027 MDMin: 51 16:29:40 -1761.482728 0.0027 MDMin: 52 16:29:41 -1761.482728 0.0027 MDMin: 53 16:29:41 -1761.482728 0.0027 MDMin: 54 16:29:42 -1761.482728 0.0026 MDMin: 55 16:29:42 -1761.482729 0.0026 MDMin: 56 16:29:43 -1761.482729 0.0026 MDMin: 57 16:29:43 -1761.482729 0.0026 MDMin: 58 16:29:43 -1761.482729 0.0026 MDMin: 59 16:29:43 -1761.482730 0.0025 MDMin: 60 16:29:44 -1761.482730 0.0025 MDMin: 61 16:29:44 -1761.482730 0.0025 MDMin: 62 16:29:45 -1761.482730 0.0025 MDMin: 63 16:29:46 -1761.482731 0.0025 MDMin: 64 16:29:46 -1761.482731 0.0025 MDMin: 65 16:29:46 -1761.482731 0.0024 MDMin: 66 16:29:47 -1761.482731 0.0024 MDMin: 67 16:29:48 -1761.482731 0.0024 MDMin: 68 16:29:48 -1761.482732 0.0024 MDMin: 69 16:29:49 -1761.482732 0.0024 MDMin: 70 16:29:50 -1761.482732 0.0023 MDMin: 71 16:29:51 -1761.482732 0.0023 MDMin: 72 16:29:51 -1761.482732 0.0023 MDMin: 73 16:29:52 -1761.482732 0.0023 MDMin: 74 16:29:52 -1761.482732 0.0023 MDMin: 75 16:29:52 -1761.482733 0.0023 MDMin: 76 16:29:53 -1761.482733 0.0022 MDMin: 77 16:29:54 -1761.482733 0.0022 MDMin: 78 16:29:55 -1761.482733 0.0022 MDMin: 79 16:29:55 -1761.482734 0.0022 MDMin: 80 16:29:56 -1761.482734 0.0022 MDMin: 81 16:29:56 -1761.482734 0.0022 MDMin: 82 16:29:56 -1761.482734 0.0022 MDMin: 83 16:29:56 -1761.482734 0.0021 MDMin: 84 16:29:57 -1761.482734 0.0021 MDMin: 85 16:29:57 -1761.482735 0.0021 MDMin: 86 16:29:58 -1761.482735 0.0021 MDMin: 87 16:29:58 -1761.482735 0.0021 MDMin: 88 16:29:59 -1761.482735 0.0021 MDMin: 89 16:30:00 -1761.482735 0.0021 MDMin: 90 16:30:00 -1761.482736 0.0020 MDMin: 91 16:30:00 -1761.482736 0.0020 MDMin: 92 16:30:02 -1761.482736 0.0020 MDMin: 93 16:30:02 -1761.482736 0.0020 MDMin: 94 16:30:03 -1761.482736 0.0020 MDMin: 95 16:30:04 -1761.482737 0.0020 MDMin: 96 16:30:05 -1761.482737 0.0020 MDMin: 97 16:30:05 -1761.482737 0.0020 MDMin: 98 16:30:06 -1761.482737 0.0019 MDMin: 99 16:30:07 -1761.482737 0.0019 MDMin: 100 16:30:08 -1761.482737 0.0019 MDMin: 101 16:30:08 -1761.482738 0.0019 MDMin: 102 16:30:09 -1761.482738 0.0019 MDMin: 103 16:30:09 -1761.482738 0.0019 MDMin: 104 16:30:10 -1761.482738 0.0019 MDMin: 105 16:30:10 -1761.482738 0.0018 MDMin: 106 16:30:11 -1761.482738 0.0018 MDMin: 107 16:30:12 -1761.482738 0.0018 MDMin: 108 16:30:13 -1761.482739 0.0018 MDMin: 109 16:30:14 -1761.482739 0.0018 MDMin: 110 16:30:14 -1761.482739 0.0018 MDMin: 111 16:30:15 -1761.482739 0.0018 MDMin: 112 16:30:16 -1761.482739 0.0018 MDMin: 113 16:30:16 -1761.482740 0.0018 MDMin: 114 16:30:17 -1761.482740 0.0018 MDMin: 115 16:30:17 -1761.482740 0.0018 MDMin: 116 16:30:18 -1761.482740 0.0017 MDMin: 117 16:30:18 -1761.482740 0.0017 MDMin: 118 16:30:19 -1761.482740 0.0017 MDMin: 119 16:30:20 -1761.482741 0.0017 MDMin: 120 16:30:20 -1761.482741 0.0017 MDMin: 121 16:30:21 -1761.482741 0.0017 MDMin: 122 16:30:21 -1761.482741 0.0017 MDMin: 123 16:30:22 -1761.482741 0.0017 MDMin: 124 16:30:22 -1761.482741 0.0017 MDMin: 125 16:30:23 -1761.482742 0.0017 MDMin: 126 16:30:24 -1761.482742 0.0017 MDMin: 127 16:30:24 -1761.482742 0.0016 MDMin: 128 16:30:25 -1761.482742 0.0016 MDMin: 129 16:30:26 -1761.482742 0.0016 MDMin: 130 16:30:26 -1761.482743 0.0016 MDMin: 131 16:30:27 -1761.482743 0.0016 MDMin: 132 16:30:28 -1761.482743 0.0016 MDMin: 133 16:30:28 -1761.482743 0.0016 MDMin: 134 16:30:29 -1761.482743 0.0016 MDMin: 135 16:30:30 -1761.482744 0.0016 MDMin: 136 16:30:30 -1761.482744 0.0016 MDMin: 137 16:30:30 -1761.482744 0.0016 MDMin: 138 16:30:31 -1761.482744 0.0016 MDMin: 139 16:30:31 -1761.482745 0.0015 MDMin: 140 16:30:32 -1761.482745 0.0015 MDMin: 141 16:30:32 -1761.482745 0.0015 MDMin: 142 16:30:33 -1761.482745 0.0015 MDMin: 143 16:30:33 -1761.482746 0.0015 MDMin: 144 16:30:33 -1761.482746 0.0015 MDMin: 145 16:30:34 -1761.482746 0.0015 MDMin: 146 16:30:34 -1761.482746 0.0015 MDMin: 147 16:30:35 -1761.482747 0.0015 MDMin: 148 16:30:35 -1761.482747 0.0015 MDMin: 149 16:30:36 -1761.482747 0.0015 MDMin: 150 16:30:36 -1761.482748 0.0015 MDMin: 151 16:30:37 -1761.482748 0.0015 MDMin: 152 16:30:37 -1761.482748 0.0015 MDMin: 153 16:30:38 -1761.482749 0.0015 MDMin: 154 16:30:38 -1761.482749 0.0015 MDMin: 155 16:30:39 -1761.482749 0.0016 MDMin: 156 16:30:39 -1761.482750 0.0016 MDMin: 157 16:30:39 -1761.482750 0.0016 MDMin: 158 16:30:39 -1761.482750 0.0016 MDMin: 159 16:30:40 -1761.482751 0.0017 MDMin: 160 16:30:41 -1761.482751 0.0017 MDMin: 161 16:30:41 -1761.482752 0.0017 MDMin: 162 16:30:42 -1761.482752 0.0017 MDMin: 163 16:30:43 -1761.482753 0.0018 MDMin: 164 16:30:43 -1761.482753 0.0018 MDMin: 165 16:30:44 -1761.482754 0.0019 MDMin: 166 16:30:44 -1761.482754 0.0019 MDMin: 167 16:30:45 -1761.482755 0.0019 MDMin: 168 16:30:45 -1761.482755 0.0019 MDMin: 169 16:30:45 -1761.482756 0.0020 MDMin: 170 16:30:45 -1761.482756 0.0020 MDMin: 171 16:30:45 -1761.482757 0.0020 MDMin: 172 16:30:45 -1761.482758 0.0021 MDMin: 173 16:30:46 -1761.482758 0.0021 MDMin: 174 16:30:46 -1761.482759 0.0022 MDMin: 175 16:30:47 -1761.482760 0.0022 MDMin: 176 16:30:47 -1761.482760 0.0023 MDMin: 177 16:30:48 -1761.482761 0.0023 MDMin: 178 16:30:48 -1761.482762 0.0023 MDMin: 179 16:30:48 -1761.482763 0.0024 MDMin: 180 16:30:49 -1761.482763 0.0024 MDMin: 181 16:30:50 -1761.482764 0.0025 MDMin: 182 16:30:50 -1761.482765 0.0025 MDMin: 183 16:30:51 -1761.482766 0.0026 MDMin: 184 16:30:52 -1761.482767 0.0026 MDMin: 185 16:30:52 -1761.482768 0.0027 MDMin: 186 16:30:53 -1761.482769 0.0027 MDMin: 187 16:30:53 -1761.482770 0.0028 MDMin: 188 16:30:53 -1761.482771 0.0029 MDMin: 189 16:30:54 -1761.482772 0.0029 MDMin: 190 16:30:55 -1761.482773 0.0030 MDMin: 191 16:30:55 -1761.482774 0.0030 MDMin: 192 16:30:56 -1761.482775 0.0031 MDMin: 193 16:30:57 -1761.482776 0.0032 MDMin: 194 16:30:57 -1761.482778 0.0032 MDMin: 195 16:30:58 -1761.482779 0.0033 MDMin: 196 16:30:58 -1761.482780 0.0034 MDMin: 197 16:30:59 -1761.482782 0.0034 MDMin: 198 16:30:59 -1761.482783 0.0035 MDMin: 199 16:31:00 -1761.482784 0.0036 MDMin: 200 16:31:00 -1761.482786 0.0036 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1761.483138 Iterations: 14 Function evaluations: 28 Formation Energy: 2.3111153568486316 Migration Energy: 0.6064144120150559 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:31:04 -2800.825404 1.2481 MDMin: 1 16:31:04 -2801.008347 0.7554 MDMin: 2 16:31:05 -2801.201968 0.2850 MDMin: 3 16:31:05 -2801.250403 0.2254 MDMin: 4 16:31:06 -2801.266182 0.1503 MDMin: 5 16:31:07 -2801.279142 0.1094 MDMin: 6 16:31:07 -2801.284753 0.0792 MDMin: 7 16:31:08 -2801.287353 0.0699 MDMin: 8 16:31:09 -2801.289802 0.0535 MDMin: 9 16:31:10 -2801.291706 0.0326 MDMin: 10 16:31:10 -2801.292186 0.0284 MDMin: 11 16:31:11 -2801.292531 0.0244 MDMin: 12 16:31:12 -2801.292867 0.0185 MDMin: 13 16:31:12 -2801.293075 0.0160 MDMin: 14 16:31:13 -2801.293214 0.0137 MDMin: 15 16:31:14 -2801.293358 0.0110 MDMin: 16 16:31:15 -2801.293461 0.0136 MDMin: 17 16:31:16 -2801.293513 0.0081 MDMin: 18 16:31:16 -2801.293568 0.0070 MDMin: 19 16:31:17 -2801.293633 0.0086 MDMin: 20 16:31:17 -2801.293677 0.0093 MDMin: 21 16:31:18 -2801.293701 0.0045 MDMin: 22 16:31:19 -2801.293734 0.0039 MDMin: 23 16:31:20 -2801.293772 0.0062 MDMin: 24 16:31:21 -2801.293796 0.0063 MDMin: 25 16:31:22 -2801.293808 0.0027 MDMin: 26 16:31:23 -2801.293830 0.0026 MDMin: 27 16:31:23 -2801.293858 0.0040 MDMin: 28 16:31:23 -2801.293874 0.0054 MDMin: 29 16:31:24 -2801.293879 0.0026 MDMin: 30 16:31:25 -2801.293895 0.0028 MDMin: 31 16:31:26 -2801.293916 0.0029 MDMin: 32 16:31:27 -2801.293930 0.0067 MDMin: 33 16:31:27 -2801.293933 0.0029 MDMin: 34 16:31:28 -2801.293942 0.0030 MDMin: 35 16:31:29 -2801.293953 0.0030 MDMin: 36 16:31:29 -2801.293958 0.0041 MDMin: 37 16:31:30 -2801.293960 0.0030 MDMin: 38 16:31:31 -2801.293966 0.0030 MDMin: 39 16:31:31 -2801.293971 0.0030 MDMin: 40 16:31:32 -2801.293973 0.0030 MDMin: 41 16:31:33 -2801.293974 0.0030 MDMin: 42 16:31:34 -2801.293978 0.0030 MDMin: 43 16:31:35 -2801.293982 0.0029 MDMin: 44 16:31:35 -2801.293983 0.0029 MDMin: 45 16:31:36 -2801.293984 0.0029 MDMin: 46 16:31:37 -2801.293987 0.0029 MDMin: 47 16:31:37 -2801.293989 0.0029 MDMin: 48 16:31:38 -2801.293990 0.0028 MDMin: 49 16:31:38 -2801.293991 0.0028 MDMin: 50 16:31:39 -2801.293992 0.0028 MDMin: 51 16:31:40 -2801.293994 0.0028 MDMin: 52 16:31:41 -2801.293995 0.0028 MDMin: 53 16:31:42 -2801.293996 0.0028 MDMin: 54 16:31:42 -2801.293997 0.0027 MDMin: 55 16:31:43 -2801.293998 0.0027 MDMin: 56 16:31:44 -2801.293998 0.0027 MDMin: 57 16:31:45 -2801.293999 0.0027 MDMin: 58 16:31:46 -2801.293999 0.0027 MDMin: 59 16:31:46 -2801.294000 0.0026 MDMin: 60 16:31:47 -2801.294001 0.0026 MDMin: 61 16:31:48 -2801.294001 0.0026 MDMin: 62 16:31:48 -2801.294002 0.0026 MDMin: 63 16:31:49 -2801.294002 0.0026 MDMin: 64 16:31:50 -2801.294003 0.0026 MDMin: 65 16:31:50 -2801.294003 0.0026 MDMin: 66 16:31:51 -2801.294003 0.0025 MDMin: 67 16:31:52 -2801.294004 0.0025 MDMin: 68 16:31:52 -2801.294004 0.0025 MDMin: 69 16:31:53 -2801.294004 0.0025 MDMin: 70 16:31:53 -2801.294005 0.0025 MDMin: 71 16:31:54 -2801.294005 0.0024 MDMin: 72 16:31:54 -2801.294005 0.0024 MDMin: 73 16:31:55 -2801.294006 0.0024 MDMin: 74 16:31:55 -2801.294006 0.0024 MDMin: 75 16:31:56 -2801.294006 0.0024 MDMin: 76 16:31:56 -2801.294006 0.0024 MDMin: 77 16:31:57 -2801.294007 0.0024 MDMin: 78 16:31:57 -2801.294007 0.0023 MDMin: 79 16:31:58 -2801.294007 0.0023 MDMin: 80 16:31:58 -2801.294007 0.0023 MDMin: 81 16:31:59 -2801.294008 0.0023 MDMin: 82 16:31:59 -2801.294008 0.0023 MDMin: 83 16:32:00 -2801.294008 0.0023 MDMin: 84 16:32:00 -2801.294008 0.0022 MDMin: 85 16:32:01 -2801.294008 0.0022 MDMin: 86 16:32:02 -2801.294009 0.0022 MDMin: 87 16:32:02 -2801.294009 0.0022 MDMin: 88 16:32:03 -2801.294009 0.0022 MDMin: 89 16:32:04 -2801.294009 0.0022 MDMin: 90 16:32:04 -2801.294009 0.0022 MDMin: 91 16:32:05 -2801.294009 0.0022 MDMin: 92 16:32:05 -2801.294010 0.0021 MDMin: 93 16:32:06 -2801.294010 0.0021 MDMin: 94 16:32:07 -2801.294010 0.0021 MDMin: 95 16:32:07 -2801.294010 0.0021 MDMin: 96 16:32:08 -2801.294010 0.0021 MDMin: 97 16:32:09 -2801.294011 0.0021 MDMin: 98 16:32:10 -2801.294011 0.0021 MDMin: 99 16:32:11 -2801.294011 0.0021 MDMin: 100 16:32:11 -2801.294011 0.0020 MDMin: 101 16:32:12 -2801.294011 0.0020 MDMin: 102 16:32:13 -2801.294011 0.0020 MDMin: 103 16:32:14 -2801.294011 0.0020 MDMin: 104 16:32:14 -2801.294012 0.0020 MDMin: 105 16:32:15 -2801.294012 0.0020 MDMin: 106 16:32:15 -2801.294012 0.0020 MDMin: 107 16:32:16 -2801.294012 0.0020 MDMin: 108 16:32:17 -2801.294012 0.0020 MDMin: 109 16:32:17 -2801.294012 0.0019 MDMin: 110 16:32:18 -2801.294013 0.0019 MDMin: 111 16:32:18 -2801.294013 0.0019 MDMin: 112 16:32:19 -2801.294013 0.0019 MDMin: 113 16:32:19 -2801.294013 0.0019 MDMin: 114 16:32:20 -2801.294013 0.0019 MDMin: 115 16:32:21 -2801.294013 0.0019 MDMin: 116 16:32:22 -2801.294013 0.0019 MDMin: 117 16:32:23 -2801.294014 0.0019 MDMin: 118 16:32:23 -2801.294014 0.0019 MDMin: 119 16:32:24 -2801.294014 0.0018 MDMin: 120 16:32:24 -2801.294014 0.0018 MDMin: 121 16:32:25 -2801.294014 0.0018 MDMin: 122 16:32:25 -2801.294014 0.0018 MDMin: 123 16:32:26 -2801.294015 0.0018 MDMin: 124 16:32:26 -2801.294015 0.0018 MDMin: 125 16:32:27 -2801.294015 0.0018 MDMin: 126 16:32:27 -2801.294015 0.0018 MDMin: 127 16:32:27 -2801.294015 0.0018 MDMin: 128 16:32:28 -2801.294015 0.0018 MDMin: 129 16:32:28 -2801.294016 0.0018 MDMin: 130 16:32:29 -2801.294016 0.0018 MDMin: 131 16:32:30 -2801.294016 0.0017 MDMin: 132 16:32:31 -2801.294016 0.0017 MDMin: 133 16:32:32 -2801.294016 0.0017 MDMin: 134 16:32:32 -2801.294016 0.0017 MDMin: 135 16:32:33 -2801.294017 0.0017 MDMin: 136 16:32:33 -2801.294017 0.0017 MDMin: 137 16:32:35 -2801.294017 0.0017 MDMin: 138 16:32:35 -2801.294017 0.0017 MDMin: 139 16:32:36 -2801.294017 0.0017 MDMin: 140 16:32:36 -2801.294018 0.0017 MDMin: 141 16:32:37 -2801.294018 0.0017 MDMin: 142 16:32:38 -2801.294018 0.0017 MDMin: 143 16:32:39 -2801.294018 0.0016 MDMin: 144 16:32:40 -2801.294019 0.0016 MDMin: 145 16:32:40 -2801.294019 0.0016 MDMin: 146 16:32:41 -2801.294019 0.0016 MDMin: 147 16:32:42 -2801.294019 0.0016 MDMin: 148 16:32:43 -2801.294020 0.0016 MDMin: 149 16:32:43 -2801.294020 0.0016 MDMin: 150 16:32:44 -2801.294020 0.0016 MDMin: 151 16:32:45 -2801.294020 0.0016 MDMin: 152 16:32:45 -2801.294021 0.0016 MDMin: 153 16:32:45 -2801.294021 0.0016 MDMin: 154 16:32:46 -2801.294021 0.0016 MDMin: 155 16:32:47 -2801.294021 0.0016 MDMin: 156 16:32:48 -2801.294022 0.0015 MDMin: 157 16:32:48 -2801.294022 0.0015 MDMin: 158 16:32:48 -2801.294022 0.0015 MDMin: 159 16:32:49 -2801.294023 0.0016 MDMin: 160 16:32:50 -2801.294023 0.0016 MDMin: 161 16:32:51 -2801.294024 0.0016 MDMin: 162 16:32:51 -2801.294024 0.0016 MDMin: 163 16:32:52 -2801.294024 0.0017 MDMin: 164 16:32:53 -2801.294025 0.0017 MDMin: 165 16:32:53 -2801.294025 0.0017 MDMin: 166 16:32:54 -2801.294026 0.0017 MDMin: 167 16:32:54 -2801.294026 0.0018 MDMin: 168 16:32:54 -2801.294027 0.0018 MDMin: 169 16:32:55 -2801.294027 0.0018 MDMin: 170 16:32:55 -2801.294028 0.0019 MDMin: 171 16:32:55 -2801.294028 0.0019 MDMin: 172 16:32:55 -2801.294029 0.0019 MDMin: 173 16:32:55 -2801.294029 0.0020 MDMin: 174 16:32:55 -2801.294030 0.0020 MDMin: 175 16:32:55 -2801.294030 0.0020 MDMin: 176 16:32:56 -2801.294031 0.0021 MDMin: 177 16:32:56 -2801.294032 0.0021 MDMin: 178 16:32:56 -2801.294032 0.0022 MDMin: 179 16:32:56 -2801.294033 0.0022 MDMin: 180 16:32:56 -2801.294034 0.0022 MDMin: 181 16:32:57 -2801.294035 0.0023 MDMin: 182 16:32:58 -2801.294035 0.0023 MDMin: 183 16:32:58 -2801.294036 0.0024 MDMin: 184 16:32:59 -2801.294037 0.0024 MDMin: 185 16:33:00 -2801.294038 0.0025 MDMin: 186 16:33:00 -2801.294039 0.0025 MDMin: 187 16:33:01 -2801.294039 0.0026 MDMin: 188 16:33:01 -2801.294040 0.0026 MDMin: 189 16:33:02 -2801.294041 0.0027 MDMin: 190 16:33:02 -2801.294043 0.0027 MDMin: 191 16:33:03 -2801.294043 0.0028 MDMin: 192 16:33:04 -2801.294044 0.0028 MDMin: 193 16:33:04 -2801.294046 0.0029 MDMin: 194 16:33:05 -2801.294047 0.0030 MDMin: 195 16:33:05 -2801.294048 0.0030 MDMin: 196 16:33:05 -2801.294049 0.0031 MDMin: 197 16:33:06 -2801.294050 0.0032 MDMin: 198 16:33:06 -2801.294052 0.0032 MDMin: 199 16:33:07 -2801.294053 0.0033 MDMin: 200 16:33:07 -2801.294054 0.0034 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2801.293851 Iterations: 14 Function evaluations: 28 Formation Energy: 2.309588887121663 Migration Energy: 0.6064377644988781 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6077082581074364, 2.314089462982224] [6, 0.6064144120150559, 2.3111153568486316] [7, 0.6064377644988781, 2.309588887121663] [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: [0.6077082581074364, 0.6064144120150559] Fitting Results: (array([0.60463715, 0.3838884 ]), 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: [0.6064144120150559, 0.6064377644988781] Fitting Results: (array([ 0.60647748, -0.01362314]), 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: [0.6077082581074364, 0.6064144120150559, 0.6064377644988781] Fitting Results: (array([0.60546217, 0.26850511]), array([1.31363959e-07]), 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: [2.314089462982224, 2.3111153568486316] Fitting Results: (array([2.30703005, 0.88242709]), 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: [2.3111153568486316, 2.309588887121663] Fitting Results: (array([2.30699269, 0.89049676]), 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: [2.314089462982224, 2.3111153568486316, 2.309588887121663] Fitting Results: (array([2.3070133 , 0.88476943]), array([5.41362685e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6064774821091585, 0.001015315197268274] Vacancy Formation Energy: [2.30699268664115, 2.0611373438672587e-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" 0.6064774821091585 "source-unit" "eV" "source-std-uncert-value" 0.001015315197268274 } "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" 2.8846026957035074 "source-unit" "angstrom" } "host-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-c" { "source-value" 2.8846026957035074 "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" [ "Cr" ] } } { "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" 2.30699268664115 "source-unit" "eV" "source-std-uncert-value" 2.0611373438672587e-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" 2.8846026957035074 "source-unit" "angstrom" } "host-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-c" { "source-value" 2.8846026957035074 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.187474095261013 "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" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8846026957035074 "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" [ "Cr" ] } } ]