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: Li Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 bcc [3.4522535204887386] 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 10:16:22 -409.524209 0.1132 MDMin: 1 10:16:23 -409.526513 0.1108 MDMin: 2 10:16:23 -409.533029 0.1592 MDMin: 3 10:16:24 -409.542572 0.2597 MDMin: 4 10:16:25 -409.553114 0.1682 MDMin: 5 10:16:26 -409.563710 0.0624 MDMin: 6 10:16:27 -409.573310 0.0600 MDMin: 7 10:16:28 -409.581391 0.0366 MDMin: 8 10:16:29 -409.588216 0.0415 MDMin: 9 10:16:29 -409.593532 0.0272 MDMin: 10 10:16:30 -409.597396 0.0243 MDMin: 11 10:16:30 -409.600031 0.0360 MDMin: 12 10:16:31 -409.601792 0.1208 MDMin: 13 10:16:31 -409.602153 0.0181 MDMin: 14 10:16:32 -409.602488 0.0179 MDMin: 15 10:16:32 -409.602865 0.0173 MDMin: 16 10:16:33 -409.603273 0.0162 MDMin: 17 10:16:34 -409.603697 0.0148 MDMin: 18 10:16:35 -409.604118 0.0142 MDMin: 19 10:16:36 -409.604516 0.0254 MDMin: 20 10:16:37 -409.604838 0.0380 MDMin: 21 10:16:38 -409.605088 0.0204 MDMin: 22 10:16:39 -409.605350 0.0109 MDMin: 23 10:16:40 -409.605597 0.0096 MDMin: 24 10:16:42 -409.605813 0.0079 MDMin: 25 10:16:43 -409.605989 0.0066 MDMin: 26 10:16:44 -409.606117 0.0076 MDMin: 27 10:16:46 -409.606190 0.0160 MDMin: 28 10:16:47 -409.606210 0.0490 MDMin: 29 10:16:49 -409.606210 0.0463 MDMin: 30 10:16:50 -409.606210 0.0381 MDMin: 31 10:16:53 -409.606211 0.0247 MDMin: 32 10:16:54 -409.606213 0.0161 MDMin: 33 10:16:56 -409.606214 0.0140 MDMin: 34 10:16:57 -409.606216 0.0118 MDMin: 35 10:16:58 -409.606217 0.0105 MDMin: 36 10:17:00 -409.606217 0.0105 MDMin: 37 10:17:02 -409.606216 0.0102 MDMin: 38 10:17:04 -409.606215 0.0095 MDMin: 39 10:17:05 -409.606212 0.0085 MDMin: 40 10:17:06 -409.606209 0.0071 MDMin: 41 10:17:07 -409.606204 0.0073 MDMin: 42 10:17:07 -409.606199 0.0096 MDMin: 43 10:17:08 -409.606194 0.0113 MDMin: 44 10:17:09 -409.606190 0.0112 MDMin: 45 10:17:11 -409.606187 0.0090 MDMin: 46 10:17:12 -409.606182 0.0066 MDMin: 47 10:17:13 -409.606173 0.0091 MDMin: 48 10:17:14 -409.606164 0.0230 MDMin: 49 10:17:14 -409.606160 0.0263 MDMin: 50 10:17:15 -409.606155 0.0192 MDMin: 51 10:17:17 -409.606149 0.0122 MDMin: 52 10:17:18 -409.606141 0.0070 MDMin: 53 10:17:20 -409.606132 0.0069 MDMin: 54 10:17:22 -409.606123 0.0071 MDMin: 55 10:17:24 -409.606114 0.0143 MDMin: 56 10:17:26 -409.606107 0.0117 MDMin: 57 10:17:28 -409.606103 0.0059 MDMin: 58 10:17:30 -409.606099 0.0057 MDMin: 59 10:17:31 -409.606094 0.0057 MDMin: 60 10:17:34 -409.606088 0.0055 MDMin: 61 10:17:36 -409.606082 0.0054 MDMin: 62 10:17:36 -409.606076 0.0052 MDMin: 63 10:17:37 -409.606069 0.0051 MDMin: 64 10:17:38 -409.606062 0.0052 MDMin: 65 10:17:40 -409.606055 0.0049 MDMin: 66 10:17:42 -409.606047 0.0044 MDMin: 67 10:17:44 -409.606039 0.0047 MDMin: 68 10:17:45 -409.606031 0.0084 MDMin: 69 10:17:47 -409.606025 0.0138 MDMin: 70 10:17:48 -409.606023 0.0056 MDMin: 71 10:17:49 -409.606020 0.0057 MDMin: 72 10:17:49 -409.606017 0.0057 MDMin: 73 10:17:50 -409.606013 0.0055 MDMin: 74 10:17:51 -409.606010 0.0052 MDMin: 75 10:17:52 -409.606006 0.0065 MDMin: 76 10:17:53 -409.606002 0.0083 MDMin: 77 10:17:54 -409.605998 0.0101 MDMin: 78 10:17:55 -409.605995 0.0115 MDMin: 79 10:17:56 -409.605991 0.0120 MDMin: 80 10:17:57 -409.605988 0.0112 MDMin: 81 10:17:58 -409.605984 0.0093 MDMin: 82 10:17:59 -409.605980 0.0067 MDMin: 83 10:18:00 -409.605975 0.0042 MDMin: 84 10:18:01 -409.605971 0.0040 MDMin: 85 10:18:02 -409.605967 0.0122 MDMin: 86 10:18:04 -409.605966 0.0023 MDMin: 87 10:18:05 -409.605965 0.0021 MDMin: 88 10:18:05 -409.605964 0.0021 MDMin: 89 10:18:06 -409.605963 0.0021 MDMin: 90 10:18:07 -409.605963 0.0021 MDMin: 91 10:18:08 -409.605962 0.0021 MDMin: 92 10:18:09 -409.605961 0.0020 MDMin: 93 10:18:10 -409.605960 0.0020 MDMin: 94 10:18:11 -409.605960 0.0020 MDMin: 95 10:18:12 -409.605960 0.0020 MDMin: 96 10:18:12 -409.605902 0.0115 MDMin: 97 10:18:13 -409.605911 0.0112 MDMin: 98 10:18:14 -409.605922 0.0108 MDMin: 99 10:18:15 -409.605935 0.0103 MDMin: 100 10:18:15 -409.605952 0.0098 MDMin: 101 10:18:16 -409.605965 0.0065 MDMin: 102 10:18:17 -409.605965 0.0064 MDMin: 103 10:18:18 -409.605965 0.0061 MDMin: 104 10:18:20 -409.605962 0.0096 MDMin: 105 10:18:20 -409.605964 0.0095 MDMin: 106 10:18:21 -409.605966 0.0062 MDMin: 107 10:18:22 -409.605966 0.0061 MDMin: 108 10:18:23 -409.605965 0.0096 MDMin: 109 10:18:24 -409.605966 0.0060 MDMin: 110 10:18:25 -409.605965 0.0095 MDMin: 111 10:18:26 -409.605966 0.0061 MDMin: 112 10:18:28 -409.605966 0.0095 MDMin: 113 10:18:29 -409.605967 0.0062 MDMin: 114 10:18:31 -409.605967 0.0060 MDMin: 115 10:18:32 -409.605963 0.0096 MDMin: 116 10:18:33 -409.605965 0.0096 MDMin: 117 10:18:34 -409.605968 0.0063 MDMin: 118 10:18:35 -409.605968 0.0062 MDMin: 119 10:18:36 -409.605965 0.0096 MDMin: 120 10:18:37 -409.605968 0.0095 MDMin: 121 10:18:38 -409.605969 0.0065 MDMin: 122 10:18:38 -409.605969 0.0064 MDMin: 123 10:18:39 -409.605968 0.0095 MDMin: 124 10:18:40 -409.605969 0.0063 MDMin: 125 10:18:41 -409.605969 0.0095 MDMin: 126 10:18:42 -409.605970 0.0064 MDMin: 127 10:18:43 -409.605970 0.0062 MDMin: 128 10:18:44 -409.605966 0.0096 MDMin: 129 10:18:44 -409.605968 0.0095 MDMin: 130 10:18:45 -409.605971 0.0065 MDMin: 131 10:18:45 -409.605971 0.0064 MDMin: 132 10:18:46 -409.605968 0.0095 MDMin: 133 10:18:47 -409.605970 0.0095 MDMin: 134 10:18:48 -409.605973 0.0067 MDMin: 135 10:18:49 -409.605973 0.0066 MDMin: 136 10:18:50 -409.605971 0.0095 MDMin: 137 10:18:51 -409.605973 0.0095 MDMin: 138 10:18:52 -409.605974 0.0068 MDMin: 139 10:18:54 -409.605974 0.0067 MDMin: 140 10:18:56 -409.605973 0.0095 MDMin: 141 10:18:57 -409.605975 0.0066 MDMin: 142 10:18:59 -409.605974 0.0095 MDMin: 143 10:19:00 -409.605975 0.0067 MDMin: 144 10:19:02 -409.605975 0.0094 MDMin: 145 10:19:04 -409.605976 0.0068 MDMin: 146 10:19:05 -409.605976 0.0067 MDMin: 147 10:19:07 -409.605973 0.0095 MDMin: 148 10:19:08 -409.605975 0.0095 MDMin: 149 10:19:08 -409.605978 0.0069 MDMin: 150 10:19:09 -409.605978 0.0068 MDMin: 151 10:19:10 -409.605975 0.0095 MDMin: 152 10:19:10 -409.605977 0.0094 MDMin: 153 10:19:11 -409.605980 0.0070 MDMin: 154 10:19:12 -409.605980 0.0069 MDMin: 155 10:19:12 -409.605977 0.0095 MDMin: 156 10:19:13 -409.605979 0.0094 MDMin: 157 10:19:14 -409.605982 0.0071 MDMin: 158 10:19:15 -409.605982 0.0071 MDMin: 159 10:19:16 -409.605980 0.0094 MDMin: 160 10:19:17 -409.605981 0.0094 MDMin: 161 10:19:17 -409.605985 0.0073 MDMin: 162 10:19:18 -409.605985 0.0072 MDMin: 163 10:19:19 -409.605982 0.0094 MDMin: 164 10:19:19 -409.605984 0.0094 MDMin: 165 10:19:20 -409.605987 0.0074 MDMin: 166 10:19:21 -409.605987 0.0093 MDMin: 167 10:19:21 -409.605988 0.0075 MDMin: 168 10:19:23 -409.605988 0.0073 MDMin: 169 10:19:23 -409.605986 0.0094 MDMin: 170 10:19:24 -409.605987 0.0094 MDMin: 171 10:19:25 -409.605991 0.0075 MDMin: 172 10:19:25 -409.605991 0.0093 MDMin: 173 10:19:26 -409.605992 0.0076 MDMin: 174 10:19:28 -409.605992 0.0093 MDMin: 175 10:19:29 -409.605993 0.0077 MDMin: 176 10:19:30 -409.605993 0.0075 MDMin: 177 10:19:31 -409.605991 0.0094 MDMin: 178 10:19:32 -409.605993 0.0093 MDMin: 179 10:19:33 -409.605996 0.0077 MDMin: 180 10:19:34 -409.605996 0.0092 MDMin: 181 10:19:35 -409.605998 0.0078 MDMin: 182 10:19:36 -409.605997 0.0092 MDMin: 183 10:19:37 -409.605999 0.0078 MDMin: 184 10:19:37 -409.605999 0.0092 MDMin: 185 10:19:38 -409.606000 0.0079 MDMin: 186 10:19:39 -409.606000 0.0092 MDMin: 187 10:19:40 -409.606001 0.0080 MDMin: 188 10:19:41 -409.606001 0.0078 MDMin: 189 10:19:42 -409.605999 0.0093 MDMin: 190 10:19:42 -409.606001 0.0093 MDMin: 191 10:19:44 -409.606005 0.0092 MDMin: 192 10:19:45 -409.606009 0.0085 MDMin: 193 10:19:46 -409.606009 0.0084 MDMin: 194 10:19:47 -409.606009 0.0080 MDMin: 195 10:19:48 -409.606005 0.0094 MDMin: 196 10:19:49 -409.606007 0.0093 MDMin: 197 10:19:50 -409.606010 0.0092 MDMin: 198 10:19:51 -409.606016 0.0091 MDMin: 199 10:19:52 -409.606023 0.0092 MDMin: 200 10:19:53 -409.606023 0.0090 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 409.605585 Iterations: 14 Function evaluations: 28 Formation Energy: 0.5103794162292843 Migration Energy: 0.06125309126088041 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:19:59 -709.334444 0.1454 MDMin: 1 10:20:00 -709.336748 0.1751 MDMin: 2 10:20:00 -709.343256 0.2484 MDMin: 3 10:20:02 -709.352716 0.2479 MDMin: 4 10:20:02 -709.363670 0.0824 MDMin: 5 10:20:03 -709.374526 0.0625 MDMin: 6 10:20:05 -709.384421 0.0600 MDMin: 7 10:20:07 -709.392642 0.0355 MDMin: 8 10:20:08 -709.399557 0.0408 MDMin: 9 10:20:08 -709.404889 0.0220 MDMin: 10 10:20:09 -709.408874 0.0261 MDMin: 11 10:20:10 -709.411923 0.0318 MDMin: 12 10:20:11 -709.414232 0.0167 MDMin: 13 10:20:12 -709.415646 0.0223 MDMin: 14 10:20:13 -709.416275 0.0507 MDMin: 15 10:20:13 -709.416427 0.0271 MDMin: 16 10:20:14 -709.416583 0.0400 MDMin: 17 10:20:15 -709.416718 0.0292 MDMin: 18 10:20:16 -709.416871 0.0177 MDMin: 19 10:20:17 -709.417034 0.0107 MDMin: 20 10:20:17 -709.417195 0.0097 MDMin: 21 10:20:18 -709.417343 0.0085 MDMin: 22 10:20:19 -709.417473 0.0089 MDMin: 23 10:20:19 -709.417580 0.0100 MDMin: 24 10:20:20 -709.417660 0.0105 MDMin: 25 10:20:21 -709.417711 0.0322 MDMin: 26 10:20:21 -709.417724 0.0217 MDMin: 27 10:20:22 -709.417726 0.0140 MDMin: 28 10:20:23 -709.417729 0.0084 MDMin: 29 10:20:24 -709.417733 0.0081 MDMin: 30 10:20:25 -709.417737 0.0091 MDMin: 31 10:20:26 -709.417742 0.0102 MDMin: 32 10:20:26 -709.417747 0.0113 MDMin: 33 10:20:27 -709.417752 0.0123 MDMin: 34 10:20:28 -709.417756 0.0132 MDMin: 35 10:20:28 -709.417760 0.0154 MDMin: 36 10:20:29 -709.417763 0.0124 MDMin: 37 10:20:30 -709.417766 0.0109 MDMin: 38 10:20:31 -709.417769 0.0088 MDMin: 39 10:20:31 -709.417771 0.0068 MDMin: 40 10:20:32 -709.417772 0.0066 MDMin: 41 10:20:33 -709.417772 0.0083 MDMin: 42 10:20:34 -709.417771 0.0098 MDMin: 43 10:20:35 -709.417770 0.0097 MDMin: 44 10:20:36 -709.417769 0.0080 MDMin: 45 10:20:36 -709.417767 0.0076 MDMin: 46 10:20:37 -709.417764 0.0073 MDMin: 47 10:20:37 -709.417761 0.0071 MDMin: 48 10:20:38 -709.417758 0.0068 MDMin: 49 10:20:39 -709.417754 0.0132 MDMin: 50 10:20:39 -709.417751 0.0257 MDMin: 51 10:20:40 -709.417749 0.0203 MDMin: 52 10:20:41 -709.417746 0.0106 MDMin: 53 10:20:42 -709.417743 0.0117 MDMin: 54 10:20:43 -709.417740 0.0168 MDMin: 55 10:20:44 -709.417738 0.0127 MDMin: 56 10:20:46 -709.417736 0.0078 MDMin: 57 10:20:46 -709.417734 0.0090 MDMin: 58 10:20:47 -709.417733 0.0102 MDMin: 59 10:20:48 -709.417731 0.0112 MDMin: 60 10:20:48 -709.417729 0.0121 MDMin: 61 10:20:49 -709.417727 0.0124 MDMin: 62 10:20:49 -709.417725 0.0120 MDMin: 63 10:20:50 -709.417722 0.0109 MDMin: 64 10:20:51 -709.417719 0.0090 MDMin: 65 10:20:51 -709.417716 0.0067 MDMin: 66 10:20:52 -709.417711 0.0062 MDMin: 67 10:20:52 -709.417706 0.0061 MDMin: 68 10:20:53 -709.417701 0.0056 MDMin: 69 10:20:54 -709.417695 0.0089 MDMin: 70 10:20:54 -709.417691 0.0236 MDMin: 71 10:20:55 -709.417690 0.0139 MDMin: 72 10:20:55 -709.417689 0.0044 MDMin: 73 10:20:56 -709.417688 0.0041 MDMin: 74 10:20:56 -709.417687 0.0039 MDMin: 75 10:20:57 -709.417685 0.0038 MDMin: 76 10:20:58 -709.417683 0.0036 MDMin: 77 10:20:59 -709.417681 0.0034 MDMin: 78 10:21:00 -709.417679 0.0032 MDMin: 79 10:21:00 -709.417676 0.0030 MDMin: 80 10:21:01 -709.417673 0.0028 MDMin: 81 10:21:02 -709.417670 0.0026 MDMin: 82 10:21:03 -709.417666 0.0024 MDMin: 83 10:21:03 -709.417661 0.0022 MDMin: 84 10:21:04 -709.417657 0.0021 MDMin: 85 10:21:05 -709.417651 0.0020 MDMin: 86 10:21:05 -709.417645 0.0020 MDMin: 87 10:21:06 -709.417639 0.0020 MDMin: 88 10:21:07 -709.417631 0.0021 MDMin: 89 10:21:07 -709.417624 0.0042 MDMin: 90 10:21:08 -709.417618 0.0079 MDMin: 91 10:21:08 -709.417618 0.0057 MDMin: 92 10:21:09 -709.417617 0.0031 MDMin: 93 10:21:10 -709.417616 0.0020 MDMin: 94 10:21:10 -709.417614 0.0018 MDMin: 95 10:21:11 -709.417613 0.0018 MDMin: 96 10:21:12 -709.417611 0.0018 MDMin: 97 10:21:12 -709.417609 0.0018 MDMin: 98 10:21:13 -709.417606 0.0018 MDMin: 99 10:21:14 -709.417603 0.0018 MDMin: 100 10:21:14 -709.417556 0.0119 MDMin: 101 10:21:15 -709.417564 0.0117 MDMin: 102 10:21:15 -709.417574 0.0114 MDMin: 103 10:21:16 -709.417588 0.0110 MDMin: 104 10:21:17 -709.417606 0.0105 MDMin: 105 10:21:18 -709.417627 0.0100 MDMin: 106 10:21:18 -709.417652 0.0095 MDMin: 107 10:21:19 -709.417683 0.0090 MDMin: 108 10:21:21 -709.417720 0.0085 MDMin: 109 10:21:22 -709.417763 0.0081 MDMin: 110 10:21:22 -709.417811 0.0088 MDMin: 111 10:21:23 -709.417855 0.0145 MDMin: 112 10:21:24 -709.417854 0.0132 MDMin: 113 10:21:24 -709.417852 0.0116 MDMin: 114 10:21:25 -709.417849 0.0115 MDMin: 115 10:21:26 -709.417844 0.0111 MDMin: 116 10:21:27 -709.417839 0.0143 MDMin: 117 10:21:28 -709.417833 0.0243 MDMin: 118 10:21:29 -709.417829 0.0201 MDMin: 119 10:21:29 -709.417822 0.0150 MDMin: 120 10:21:30 -709.417814 0.0098 MDMin: 121 10:21:30 -709.417762 0.0119 MDMin: 122 10:21:31 -709.417770 0.0112 MDMin: 123 10:21:32 -709.417781 0.0105 MDMin: 124 10:21:33 -709.417799 0.0097 MDMin: 125 10:21:34 -709.417824 0.0090 MDMin: 126 10:21:35 -709.417861 0.0083 MDMin: 127 10:21:35 -709.417912 0.0077 MDMin: 128 10:21:36 -709.417976 0.0072 MDMin: 129 10:21:37 -709.418056 0.0068 MDMin: 130 10:21:38 -709.418148 0.0064 MDMin: 131 10:21:38 -709.418226 0.0215 MDMin: 132 10:21:39 -709.418227 0.0209 MDMin: 133 10:21:40 -709.418228 0.0198 MDMin: 134 10:21:40 -709.418229 0.0182 MDMin: 135 10:21:41 -709.418228 0.0164 MDMin: 136 10:21:42 -709.418227 0.0183 MDMin: 137 10:21:42 -709.418225 0.0240 MDMin: 138 10:21:43 -709.418222 0.0201 MDMin: 139 10:21:44 -709.418217 0.0154 MDMin: 140 10:21:44 -709.418210 0.0106 MDMin: 141 10:21:45 -709.418198 0.0064 MDMin: 142 10:21:46 -709.418181 0.0045 MDMin: 143 10:21:47 -709.418080 0.0130 MDMin: 144 10:21:48 -709.418079 0.0129 MDMin: 145 10:21:48 -709.418078 0.0127 MDMin: 146 10:21:49 -709.418077 0.0124 MDMin: 147 10:21:50 -709.418074 0.0120 MDMin: 148 10:21:51 -709.418073 0.0115 MDMin: 149 10:21:52 -709.418072 0.0109 MDMin: 150 10:21:53 -709.418074 0.0103 MDMin: 151 10:21:53 -709.418081 0.0097 MDMin: 152 10:21:54 -709.418095 0.0091 MDMin: 153 10:21:55 -709.418117 0.0085 MDMin: 154 10:21:55 -709.418148 0.0079 MDMin: 155 10:21:56 -709.418191 0.0075 MDMin: 156 10:21:57 -709.418245 0.0070 MDMin: 157 10:21:58 -709.418312 0.0066 MDMin: 158 10:21:59 -709.418389 0.0063 MDMin: 159 10:22:00 -709.418476 0.0069 MDMin: 160 10:22:00 -709.418571 0.0075 MDMin: 161 10:22:01 -709.418674 0.0077 MDMin: 162 10:22:01 -709.418783 0.0073 MDMin: 163 10:22:02 -709.418897 0.0064 MDMin: 164 10:22:02 -709.419017 0.0072 MDMin: 165 10:22:03 -709.419144 0.0082 MDMin: 166 10:22:03 -709.419273 0.0084 MDMin: 167 10:22:04 -709.419409 0.0074 MDMin: 168 10:22:05 -709.419555 0.0059 MDMin: 169 10:22:06 -709.419711 0.0051 MDMin: 170 10:22:06 -709.419845 0.0223 MDMin: 171 10:22:07 -709.419846 0.0220 MDMin: 172 10:22:08 -709.419846 0.0212 MDMin: 173 10:22:08 -709.419846 0.0199 MDMin: 174 10:22:09 -709.419844 0.0180 MDMin: 175 10:22:10 -709.419841 0.0157 MDMin: 176 10:22:10 -709.419835 0.0135 MDMin: 177 10:22:11 -709.419827 0.0115 MDMin: 178 10:22:12 -709.419815 0.0099 MDMin: 179 10:22:13 -709.419798 0.0088 MDMin: 180 10:22:14 -709.419780 0.0079 MDMin: 181 10:22:14 -709.419769 0.0073 MDMin: 182 10:22:15 -709.419698 0.0120 MDMin: 183 10:22:16 -709.419693 0.0118 MDMin: 184 10:22:17 -709.419686 0.0115 MDMin: 185 10:22:17 -709.419677 0.0111 MDMin: 186 10:22:18 -709.419667 0.0106 MDMin: 187 10:22:19 -709.419658 0.0101 MDMin: 188 10:22:19 -709.419651 0.0098 MDMin: 189 10:22:20 -709.419647 0.0106 MDMin: 190 10:22:20 -709.419647 0.0110 MDMin: 191 10:22:21 -709.419652 0.0109 MDMin: 192 10:22:21 -709.419663 0.0123 MDMin: 193 10:22:22 -709.419681 0.0131 MDMin: 194 10:22:22 -709.419705 0.0123 MDMin: 195 10:22:23 -709.419739 0.0102 MDMin: 196 10:22:24 -709.419782 0.0118 MDMin: 197 10:22:25 -709.419834 0.0122 MDMin: 198 10:22:26 -709.419897 0.0102 MDMin: 199 10:22:26 -709.419970 0.0128 MDMin: 200 10:22:27 -709.420051 0.0109 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 709.419350 Iterations: 16 Function evaluations: 32 Formation Energy: 0.507911770840451 Migration Energy: 0.058203040656508165 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:22:33 -1127.748791 0.1572 MDMin: 1 10:22:35 -1127.751098 0.1876 MDMin: 2 10:22:36 -1127.757612 0.2575 MDMin: 3 10:22:36 -1127.767085 0.2372 MDMin: 4 10:22:38 -1127.778164 0.0819 MDMin: 5 10:22:38 -1127.789067 0.0626 MDMin: 6 10:22:39 -1127.798995 0.0599 MDMin: 7 10:22:40 -1127.807240 0.0355 MDMin: 8 10:22:41 -1127.814190 0.0406 MDMin: 9 10:22:42 -1127.819556 0.0205 MDMin: 10 10:22:43 -1127.823641 0.0256 MDMin: 11 10:22:44 -1127.826813 0.0322 MDMin: 12 10:22:45 -1127.829133 0.0237 MDMin: 13 10:22:46 -1127.830443 0.0793 MDMin: 14 10:22:47 -1127.830733 0.0386 MDMin: 15 10:22:48 -1127.830863 0.0174 MDMin: 16 10:22:49 -1127.831019 0.0177 MDMin: 17 10:22:50 -1127.831183 0.0280 MDMin: 18 10:22:51 -1127.831338 0.0389 MDMin: 19 10:22:51 -1127.831480 0.0290 MDMin: 20 10:22:52 -1127.831642 0.0184 MDMin: 21 10:22:53 -1127.831815 0.0110 MDMin: 22 10:22:54 -1127.831988 0.0100 MDMin: 23 10:22:55 -1127.832151 0.0090 MDMin: 24 10:22:55 -1127.832298 0.0094 MDMin: 25 10:22:56 -1127.832423 0.0103 MDMin: 26 10:22:57 -1127.832525 0.0100 MDMin: 27 10:22:57 -1127.832605 0.0080 MDMin: 28 10:22:58 -1127.832664 0.0096 MDMin: 29 10:22:58 -1127.832705 0.0090 MDMin: 30 10:22:59 -1127.832730 0.0160 MDMin: 31 10:22:59 -1127.832742 0.0433 MDMin: 32 10:23:00 -1127.832743 0.0236 MDMin: 33 10:23:01 -1127.832744 0.0123 MDMin: 34 10:23:01 -1127.832746 0.0115 MDMin: 35 10:23:03 -1127.832748 0.0121 MDMin: 36 10:23:03 -1127.832750 0.0123 MDMin: 37 10:23:04 -1127.832752 0.0121 MDMin: 38 10:23:04 -1127.832754 0.0112 MDMin: 39 10:23:05 -1127.832757 0.0096 MDMin: 40 10:23:06 -1127.832759 0.0076 MDMin: 41 10:23:07 -1127.832760 0.0074 MDMin: 42 10:23:08 -1127.832762 0.0074 MDMin: 43 10:23:08 -1127.832763 0.0074 MDMin: 44 10:23:09 -1127.832764 0.0071 MDMin: 45 10:23:10 -1127.832763 0.0082 MDMin: 46 10:23:10 -1127.832762 0.0197 MDMin: 47 10:23:11 -1127.832761 0.0282 MDMin: 48 10:23:12 -1127.832760 0.0178 MDMin: 49 10:23:12 -1127.832759 0.0089 MDMin: 50 10:23:13 -1127.832756 0.0068 MDMin: 51 10:23:14 -1127.832753 0.0096 MDMin: 52 10:23:15 -1127.832750 0.0120 MDMin: 53 10:23:16 -1127.832747 0.0127 MDMin: 54 10:23:16 -1127.832744 0.0113 MDMin: 55 10:23:17 -1127.832740 0.0101 MDMin: 56 10:23:18 -1127.832737 0.0180 MDMin: 57 10:23:18 -1127.832734 0.0151 MDMin: 58 10:23:19 -1127.832733 0.0153 MDMin: 59 10:23:19 -1127.832731 0.0150 MDMin: 60 10:23:20 -1127.832729 0.0140 MDMin: 61 10:23:20 -1127.832727 0.0123 MDMin: 62 10:23:21 -1127.832725 0.0102 MDMin: 63 10:23:22 -1127.832722 0.0080 MDMin: 64 10:23:22 -1127.832718 0.0066 MDMin: 65 10:23:23 -1127.832715 0.0063 MDMin: 66 10:23:23 -1127.832710 0.0059 MDMin: 67 10:23:24 -1127.832706 0.0054 MDMin: 68 10:23:24 -1127.832700 0.0049 MDMin: 69 10:23:25 -1127.832695 0.0048 MDMin: 70 10:23:26 -1127.832689 0.0130 MDMin: 71 10:23:26 -1127.832687 0.0037 MDMin: 72 10:23:27 -1127.832685 0.0036 MDMin: 73 10:23:27 -1127.832683 0.0035 MDMin: 74 10:23:28 -1127.832681 0.0034 MDMin: 75 10:23:29 -1127.832678 0.0034 MDMin: 76 10:23:29 -1127.832675 0.0033 MDMin: 77 10:23:30 -1127.832672 0.0031 MDMin: 78 10:23:30 -1127.832668 0.0030 MDMin: 79 10:23:31 -1127.832664 0.0029 MDMin: 80 10:23:31 -1127.832659 0.0031 MDMin: 81 10:23:32 -1127.832654 0.0033 MDMin: 82 10:23:32 -1127.832648 0.0028 MDMin: 83 10:23:33 -1127.832642 0.0028 MDMin: 84 10:23:33 -1127.832635 0.0034 MDMin: 85 10:23:34 -1127.832628 0.0039 MDMin: 86 10:23:34 -1127.832621 0.0080 MDMin: 87 10:23:35 -1127.832618 0.0042 MDMin: 88 10:23:36 -1127.832616 0.0037 MDMin: 89 10:23:36 -1127.832614 0.0036 MDMin: 90 10:23:37 -1127.832612 0.0034 MDMin: 91 10:23:37 -1127.832609 0.0032 MDMin: 92 10:23:38 -1127.832606 0.0029 MDMin: 93 10:23:38 -1127.832602 0.0028 MDMin: 94 10:23:39 -1127.832599 0.0027 MDMin: 95 10:23:39 -1127.832594 0.0025 MDMin: 96 10:23:40 -1127.832590 0.0023 MDMin: 97 10:23:40 -1127.832585 0.0020 MDMin: 98 10:23:41 -1127.832537 0.0117 MDMin: 99 10:23:41 -1127.832548 0.0114 MDMin: 100 10:23:42 -1127.832561 0.0110 MDMin: 101 10:23:42 -1127.832577 0.0105 MDMin: 102 10:23:43 -1127.832597 0.0100 MDMin: 103 10:23:43 -1127.832622 0.0094 MDMin: 104 10:23:44 -1127.832651 0.0089 MDMin: 105 10:23:44 -1127.832687 0.0084 MDMin: 106 10:23:45 -1127.832728 0.0082 MDMin: 107 10:23:46 -1127.832771 0.0146 MDMin: 108 10:23:46 -1127.832808 0.0234 MDMin: 109 10:23:46 -1127.832840 0.0189 MDMin: 110 10:23:47 -1127.832884 0.0138 MDMin: 111 10:23:47 -1127.832946 0.0089 MDMin: 112 10:23:48 -1127.833029 0.0064 MDMin: 113 10:23:48 -1127.833103 0.0187 MDMin: 114 10:23:49 -1127.833102 0.0176 MDMin: 115 10:23:50 -1127.833101 0.0161 MDMin: 116 10:23:50 -1127.833097 0.0143 MDMin: 117 10:23:51 -1127.833089 0.0123 MDMin: 118 10:23:51 -1127.833077 0.0102 MDMin: 119 10:23:52 -1127.833061 0.0082 MDMin: 120 10:23:52 -1127.833040 0.0062 MDMin: 121 10:23:53 -1127.833016 0.0045 MDMin: 122 10:23:54 -1127.832988 0.0032 MDMin: 123 10:23:54 -1127.832936 0.0122 MDMin: 124 10:23:55 -1127.832936 0.0121 MDMin: 125 10:23:55 -1127.832936 0.0120 MDMin: 126 10:23:56 -1127.832937 0.0117 MDMin: 127 10:23:57 -1127.832938 0.0113 MDMin: 128 10:23:57 -1127.832940 0.0109 MDMin: 129 10:23:58 -1127.832944 0.0103 MDMin: 130 10:23:58 -1127.832950 0.0098 MDMin: 131 10:23:59 -1127.832961 0.0092 MDMin: 132 10:23:59 -1127.832978 0.0087 MDMin: 133 10:24:00 -1127.833003 0.0082 MDMin: 134 10:24:00 -1127.833036 0.0077 MDMin: 135 10:24:01 -1127.833079 0.0073 MDMin: 136 10:24:01 -1127.833131 0.0069 MDMin: 137 10:24:02 -1127.833192 0.0066 MDMin: 138 10:24:03 -1127.833261 0.0062 MDMin: 139 10:24:03 -1127.833332 0.0100 MDMin: 140 10:24:04 -1127.833396 0.0219 MDMin: 141 10:24:04 -1127.833441 0.0206 MDMin: 142 10:24:05 -1127.833494 0.0145 MDMin: 143 10:24:05 -1127.833566 0.0090 MDMin: 144 10:24:06 -1127.833657 0.0060 MDMin: 145 10:24:07 -1127.833763 0.0058 MDMin: 146 10:24:07 -1127.833882 0.0055 MDMin: 147 10:24:07 -1127.834010 0.0052 MDMin: 148 10:24:08 -1127.834148 0.0050 MDMin: 149 10:24:09 -1127.834292 0.0051 MDMin: 150 10:24:09 -1127.834439 0.0057 MDMin: 151 10:24:10 -1127.834587 0.0062 MDMin: 152 10:24:10 -1127.834735 0.0061 MDMin: 153 10:24:11 -1127.834879 0.0066 MDMin: 154 10:24:11 -1127.835024 0.0066 MDMin: 155 10:24:12 -1127.835173 0.0059 MDMin: 156 10:24:12 -1127.835218 0.0083 MDMin: 157 10:24:13 -1127.835437 0.0055 MDMin: 158 10:24:13 -1127.835570 0.0054 MDMin: 159 10:24:14 -1127.835639 0.0202 MDMin: 160 10:24:14 -1127.835670 0.0185 MDMin: 161 10:24:15 -1127.835730 0.0168 MDMin: 162 10:24:15 -1127.835825 0.0152 MDMin: 163 10:24:16 -1127.835794 0.0112 MDMin: 164 10:24:16 -1127.835784 0.0103 MDMin: 165 10:24:16 -1127.835774 0.0093 MDMin: 166 10:24:17 -1127.835765 0.0083 MDMin: 167 10:24:17 -1127.835759 0.0074 MDMin: 168 10:24:18 -1127.835759 0.0066 MDMin: 169 10:24:18 -1127.835765 0.0061 MDMin: 170 10:24:19 -1127.835780 0.0058 MDMin: 171 10:24:19 -1127.835728 0.0178 MDMin: 172 10:24:20 -1127.835741 0.0173 MDMin: 173 10:24:20 -1127.835759 0.0167 MDMin: 174 10:24:21 -1127.835784 0.0160 MDMin: 175 10:24:21 -1127.835818 0.0151 MDMin: 176 10:24:21 -1127.835837 0.0116 MDMin: 177 10:24:22 -1127.835835 0.0114 MDMin: 178 10:24:22 -1127.835830 0.0109 MDMin: 179 10:24:23 -1127.835823 0.0103 MDMin: 180 10:24:23 -1127.835815 0.0096 MDMin: 181 10:24:24 -1127.835785 0.0154 MDMin: 182 10:24:24 -1127.835788 0.0153 MDMin: 183 10:24:24 -1127.835795 0.0151 MDMin: 184 10:24:25 -1127.835797 0.0102 MDMin: 185 10:24:25 -1127.835796 0.0100 MDMin: 186 10:24:26 -1127.835793 0.0149 MDMin: 187 10:24:26 -1127.835791 0.0100 MDMin: 188 10:24:26 -1127.835789 0.0098 MDMin: 189 10:24:27 -1127.835781 0.0150 MDMin: 190 10:24:27 -1127.835784 0.0149 MDMin: 191 10:24:28 -1127.835780 0.0102 MDMin: 192 10:24:28 -1127.835778 0.0101 MDMin: 193 10:24:29 -1127.835776 0.0098 MDMin: 194 10:24:29 -1127.835760 0.0151 MDMin: 195 10:24:29 -1127.835763 0.0150 MDMin: 196 10:24:30 -1127.835766 0.0100 MDMin: 197 10:24:30 -1127.835765 0.0148 MDMin: 198 10:24:31 -1127.835762 0.0101 MDMin: 199 10:24:31 -1127.835761 0.0100 MDMin: 200 10:24:32 -1127.835752 0.0149 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1127.835097 Iterations: 16 Function evaluations: 32 Formation Energy: 0.5070405825467788 Migration Energy: 0.05703512463401239 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.06125309126088041, 0.5103794162292843] [6, 0.058203040656508165, 0.507911770840451] [7, 0.05703512463401239, 0.5070405825467788] [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: [0.06125309126088041, 0.058203040656508165] Fitting Results: (array([0.05401341, 0.90496007]), 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: [0.058203040656508165, 0.05703512463401239] Fitting Results: (array([0.05504875, 0.68132726]), 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: [0.06125309126088041, 0.058203040656508165, 0.05703512463401239] Fitting Results: (array([0.05447755, 0.84004752]), array([4.15764854e-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: [0.5103794162292843, 0.507911770840451] Fitting Results: (array([0.50452215, 0.73215852]), 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: [0.507911770840451, 0.5070405825467788] Fitting Results: (array([0.50555888, 0.50822518]), 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: [0.5103794162292843, 0.507911770840451, 0.5070405825467788] Fitting Results: (array([0.50498691, 0.66715874]), array([4.16883064e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.05504874777685422, 0.0005711979763081895] Vacancy Formation Energy: [0.5055588764725016, 0.0005719655861038397] 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" 0.05504874777685422 "source-unit" "eV" "source-std-uncert-value" 0.0005711979763081895 } "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" 3.4522535204887386 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } } { "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" 0.5055588764725016 "source-unit" "eV" "source-std-uncert-value" 0.0005719655861038397 } "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" 3.4522535204887386 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.2945961249358384 "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" 3.4522535204887386 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } } ]