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: Pb EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 fcc [4.909122220426797] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:36:48 -516.689484 0.8362 MDMin: 1 11:36:49 -516.743744 0.7610 MDMin: 2 11:36:49 -516.869711 0.5632 MDMin: 3 11:36:50 -516.989536 0.3092 MDMin: 4 11:36:50 -517.054557 0.0825 MDMin: 5 11:36:50 -517.081780 0.0519 MDMin: 6 11:36:50 -517.094655 0.0379 MDMin: 7 11:36:51 -517.100543 0.0513 MDMin: 8 11:36:51 -517.102074 0.0235 MDMin: 9 11:36:51 -517.102872 0.0220 MDMin: 10 11:36:51 -517.103700 0.0195 MDMin: 11 11:36:51 -517.104538 0.0168 MDMin: 12 11:36:51 -517.105354 0.0141 MDMin: 13 11:36:52 -517.106123 0.0114 MDMin: 14 11:36:52 -517.106820 0.0090 MDMin: 15 11:36:52 -517.107411 0.0136 MDMin: 16 11:36:52 -517.107786 0.0230 MDMin: 17 11:36:53 -517.107890 0.0060 MDMin: 18 11:36:53 -517.108023 0.0057 MDMin: 19 11:36:54 -517.108167 0.0053 MDMin: 20 11:36:55 -517.108321 0.0049 MDMin: 21 11:36:56 -517.108479 0.0045 MDMin: 22 11:36:56 -517.108640 0.0041 MDMin: 23 11:36:57 -517.108799 0.0036 MDMin: 24 11:36:57 -517.108954 0.0032 MDMin: 25 11:36:58 -517.109099 0.0032 MDMin: 26 11:36:58 -517.109229 0.0084 MDMin: 27 11:36:59 -517.109304 0.0159 MDMin: 28 11:36:59 -517.109308 0.0132 MDMin: 29 11:37:00 -517.109316 0.0081 MDMin: 30 11:37:01 -517.109331 0.0028 MDMin: 31 11:37:01 -517.109352 0.0022 MDMin: 32 11:37:02 -517.109375 0.0021 MDMin: 33 11:37:02 -517.109401 0.0020 MDMin: 34 11:37:02 -517.109430 0.0020 MDMin: 35 11:37:02 -517.109459 0.0019 MDMin: 36 11:37:03 -517.109490 0.0018 MDMin: 37 11:37:03 -517.109521 0.0017 MDMin: 38 11:37:03 -517.109552 0.0016 MDMin: 39 11:37:03 -517.109582 0.0016 MDMin: 40 11:37:03 -517.109609 0.0017 MDMin: 41 11:37:03 -517.109635 0.0018 MDMin: 42 11:37:03 -517.109657 0.0037 MDMin: 43 11:37:04 -517.109668 0.0085 MDMin: 44 11:37:04 -517.109668 0.0077 MDMin: 45 11:37:04 -517.109669 0.0055 MDMin: 46 11:37:04 -517.109670 0.0025 MDMin: 47 11:37:05 -517.109673 0.0021 MDMin: 48 11:37:05 -517.109676 0.0022 MDMin: 49 11:37:05 -517.109679 0.0022 MDMin: 50 11:37:05 -517.109682 0.0022 MDMin: 51 11:37:05 -517.109685 0.0023 MDMin: 52 11:37:06 -517.109689 0.0023 MDMin: 53 11:37:06 -517.109692 0.0024 MDMin: 54 11:37:06 -517.109696 0.0025 MDMin: 55 11:37:06 -517.109699 0.0025 MDMin: 56 11:37:06 -517.109702 0.0026 MDMin: 57 11:37:06 -517.109704 0.0026 MDMin: 58 11:37:07 -517.109706 0.0027 MDMin: 59 11:37:07 -517.109707 0.0027 MDMin: 60 11:37:07 -517.109708 0.0033 MDMin: 61 11:37:08 -517.109708 0.0026 MDMin: 62 11:37:08 -517.109708 0.0026 MDMin: 63 11:37:08 -517.109708 0.0026 MDMin: 64 11:37:08 -517.109708 0.0026 MDMin: 65 11:37:08 -517.109708 0.0026 MDMin: 66 11:37:08 -517.109708 0.0026 MDMin: 67 11:37:08 -517.109708 0.0026 MDMin: 68 11:37:09 -517.109708 0.0025 MDMin: 69 11:37:09 -517.109708 0.0025 MDMin: 70 11:37:09 -517.109708 0.0025 MDMin: 71 11:37:09 -517.109707 0.0024 MDMin: 72 11:37:09 -517.109707 0.0024 MDMin: 73 11:37:09 -517.109707 0.0023 MDMin: 74 11:37:10 -517.109706 0.0023 MDMin: 75 11:37:10 -517.109706 0.0022 MDMin: 76 11:37:11 -517.109705 0.0022 MDMin: 77 11:37:11 -517.109705 0.0032 MDMin: 78 11:37:12 -517.109705 0.0021 MDMin: 79 11:37:13 -517.109705 0.0021 MDMin: 80 11:37:13 -517.109705 0.0021 MDMin: 81 11:37:14 -517.109704 0.0021 MDMin: 82 11:37:15 -517.109704 0.0020 MDMin: 83 11:37:15 -517.109704 0.0020 MDMin: 84 11:37:15 -517.109704 0.0020 MDMin: 85 11:37:16 -517.109704 0.0020 MDMin: 86 11:37:17 -517.109703 0.0019 MDMin: 87 11:37:18 -517.109703 0.0019 MDMin: 88 11:37:20 -517.109703 0.0019 MDMin: 89 11:37:21 -517.109703 0.0019 MDMin: 90 11:37:22 -517.109703 0.0021 MDMin: 91 11:37:23 -517.109703 0.0028 MDMin: 92 11:37:24 -517.109703 0.0018 MDMin: 93 11:37:25 -517.109703 0.0018 MDMin: 94 11:37:26 -517.109703 0.0018 MDMin: 95 11:37:27 -517.109703 0.0018 MDMin: 96 11:37:28 -517.109703 0.0018 MDMin: 97 11:37:29 -517.109703 0.0018 MDMin: 98 11:37:30 -517.109703 0.0018 MDMin: 99 11:37:31 -517.109703 0.0017 MDMin: 100 11:37:31 -517.109703 0.0017 MDMin: 101 11:37:32 -517.109703 0.0017 MDMin: 102 11:37:33 -517.109703 0.0017 MDMin: 103 11:37:34 -517.109703 0.0017 MDMin: 104 11:37:35 -517.109703 0.0017 MDMin: 105 11:37:35 -517.109703 0.0030 MDMin: 106 11:37:36 -517.109703 0.0016 MDMin: 107 11:37:37 -517.109703 0.0016 MDMin: 108 11:37:38 -517.109703 0.0016 MDMin: 109 11:37:39 -517.109703 0.0016 MDMin: 110 11:37:40 -517.109703 0.0016 MDMin: 111 11:37:41 -517.109703 0.0016 MDMin: 112 11:37:42 -517.109703 0.0016 MDMin: 113 11:37:42 -517.109704 0.0016 MDMin: 114 11:37:43 -517.109704 0.0016 MDMin: 115 11:37:43 -517.109704 0.0016 MDMin: 116 11:37:44 -517.109704 0.0016 MDMin: 117 11:37:45 -517.109704 0.0016 MDMin: 118 11:37:46 -517.109705 0.0020 MDMin: 119 11:37:46 -517.109705 0.0029 MDMin: 120 11:37:46 -517.109705 0.0016 MDMin: 121 11:37:47 -517.109705 0.0016 MDMin: 122 11:37:47 -517.109705 0.0016 MDMin: 123 11:37:47 -517.109705 0.0016 MDMin: 124 11:37:48 -517.109705 0.0016 MDMin: 125 11:37:49 -517.109706 0.0016 MDMin: 126 11:37:50 -517.109706 0.0015 MDMin: 127 11:37:50 -517.109706 0.0015 MDMin: 128 11:37:51 -517.109706 0.0015 MDMin: 129 11:37:52 -517.109706 0.0015 MDMin: 130 11:37:53 -517.109707 0.0015 MDMin: 131 11:37:53 -517.109707 0.0015 MDMin: 132 11:37:54 -517.109707 0.0029 MDMin: 133 11:37:55 -517.109708 0.0019 MDMin: 134 11:37:55 -517.109708 0.0015 MDMin: 135 11:37:56 -517.109708 0.0015 MDMin: 136 11:37:56 -517.109708 0.0015 MDMin: 137 11:37:56 -517.109708 0.0015 MDMin: 138 11:37:57 -517.109708 0.0015 MDMin: 139 11:37:57 -517.109709 0.0015 MDMin: 140 11:37:58 -517.109709 0.0015 MDMin: 141 11:37:58 -517.109709 0.0015 MDMin: 142 11:37:59 -517.109709 0.0015 MDMin: 143 11:37:59 -517.109710 0.0015 MDMin: 144 11:38:00 -517.109710 0.0015 MDMin: 145 11:38:00 -517.109710 0.0018 MDMin: 146 11:38:01 -517.109711 0.0031 MDMin: 147 11:38:02 -517.109711 0.0016 MDMin: 148 11:38:03 -517.109711 0.0016 MDMin: 149 11:38:03 -517.109711 0.0016 MDMin: 150 11:38:05 -517.109711 0.0016 MDMin: 151 11:38:06 -517.109711 0.0016 MDMin: 152 11:38:07 -517.109711 0.0016 MDMin: 153 11:38:08 -517.109712 0.0016 MDMin: 154 11:38:09 -517.109712 0.0016 MDMin: 155 11:38:10 -517.109712 0.0016 MDMin: 156 11:38:11 -517.109712 0.0016 MDMin: 157 11:38:11 -517.109713 0.0016 MDMin: 158 11:38:12 -517.109713 0.0017 MDMin: 159 11:38:13 -517.109713 0.0030 MDMin: 160 11:38:14 -517.109713 0.0021 MDMin: 161 11:38:14 -517.109714 0.0017 MDMin: 162 11:38:15 -517.109714 0.0017 MDMin: 163 11:38:15 -517.109714 0.0017 MDMin: 164 11:38:15 -517.109714 0.0017 MDMin: 165 11:38:16 -517.109714 0.0017 MDMin: 166 11:38:16 -517.109714 0.0017 MDMin: 167 11:38:17 -517.109714 0.0017 MDMin: 168 11:38:17 -517.109715 0.0018 MDMin: 169 11:38:18 -517.109715 0.0018 MDMin: 170 11:38:18 -517.109715 0.0018 MDMin: 171 11:38:18 -517.109715 0.0018 MDMin: 172 11:38:19 -517.109716 0.0031 MDMin: 173 11:38:19 -517.109716 0.0024 MDMin: 174 11:38:19 -517.109716 0.0019 MDMin: 175 11:38:20 -517.109716 0.0019 MDMin: 176 11:38:21 -517.109716 0.0019 MDMin: 177 11:38:21 -517.109716 0.0019 MDMin: 178 11:38:22 -517.109716 0.0019 MDMin: 179 11:38:22 -517.109716 0.0019 MDMin: 180 11:38:22 -517.109717 0.0020 MDMin: 181 11:38:23 -517.109717 0.0020 MDMin: 182 11:38:23 -517.109717 0.0020 MDMin: 183 11:38:23 -517.109717 0.0021 MDMin: 184 11:38:24 -517.109717 0.0021 MDMin: 185 11:38:25 -517.109717 0.0032 MDMin: 186 11:38:26 -517.109717 0.0025 MDMin: 187 11:38:27 -517.109717 0.0022 MDMin: 188 11:38:27 -517.109718 0.0022 MDMin: 189 11:38:28 -517.109718 0.0022 MDMin: 190 11:38:28 -517.109718 0.0022 MDMin: 191 11:38:28 -517.109718 0.0022 MDMin: 192 11:38:29 -517.109718 0.0023 MDMin: 193 11:38:29 -517.109718 0.0023 MDMin: 194 11:38:31 -517.109718 0.0023 MDMin: 195 11:38:32 -517.109718 0.0024 MDMin: 196 11:38:32 -517.109718 0.0024 MDMin: 197 11:38:33 -517.109718 0.0025 MDMin: 198 11:38:33 -517.109718 0.0034 MDMin: 199 11:38:34 -517.109718 0.0026 MDMin: 200 11:38:35 -517.109718 0.0026 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 517.109550 Iterations: 16 Function evaluations: 32 Formation Energy: 0.3165109175654379 Migration Energy: 0.22493847350676788 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:38:37 -1012.009074 0.8426 MDMin: 1 11:38:39 -1012.064156 0.7662 MDMin: 2 11:38:40 -1012.191759 0.5656 MDMin: 3 11:38:41 -1012.312563 0.3089 MDMin: 4 11:38:42 -1012.377783 0.0831 MDMin: 5 11:38:43 -1012.405490 0.0525 MDMin: 6 11:38:44 -1012.418665 0.0384 MDMin: 7 11:38:45 -1012.424902 0.0514 MDMin: 8 11:38:46 -1012.426604 0.0300 MDMin: 9 11:38:48 -1012.427337 0.0218 MDMin: 10 11:38:49 -1012.428139 0.0197 MDMin: 11 11:38:50 -1012.428967 0.0172 MDMin: 12 11:38:51 -1012.429791 0.0146 MDMin: 13 11:38:51 -1012.430580 0.0121 MDMin: 14 11:38:52 -1012.431314 0.0097 MDMin: 15 11:38:53 -1012.431974 0.0078 MDMin: 16 11:38:53 -1012.432543 0.0081 MDMin: 17 11:38:55 -1012.432957 0.0186 MDMin: 18 11:38:56 -1012.433082 0.0103 MDMin: 19 11:38:56 -1012.433171 0.0048 MDMin: 20 11:38:57 -1012.433271 0.0045 MDMin: 21 11:38:57 -1012.433381 0.0042 MDMin: 22 11:38:58 -1012.433499 0.0039 MDMin: 23 11:39:00 -1012.433623 0.0036 MDMin: 24 11:39:00 -1012.433751 0.0033 MDMin: 25 11:39:01 -1012.433880 0.0030 MDMin: 26 11:39:03 -1012.434009 0.0026 MDMin: 27 11:39:03 -1012.434135 0.0024 MDMin: 28 11:39:04 -1012.434257 0.0021 MDMin: 29 11:39:04 -1012.434373 0.0020 MDMin: 30 11:39:05 -1012.434477 0.0050 MDMin: 31 11:39:06 -1012.434546 0.0106 MDMin: 32 11:39:07 -1012.434555 0.0061 MDMin: 33 11:39:08 -1012.434569 0.0019 MDMin: 34 11:39:09 -1012.434587 0.0014 MDMin: 35 11:39:10 -1012.434607 0.0014 MDMin: 36 11:39:11 -1012.434629 0.0016 MDMin: 37 11:39:12 -1012.434652 0.0013 MDMin: 38 11:39:13 -1012.434676 0.0013 MDMin: 39 11:39:14 -1012.434701 0.0012 MDMin: 40 11:39:14 -1012.434726 0.0012 MDMin: 41 11:39:15 -1012.434751 0.0011 MDMin: 42 11:39:16 -1012.434777 0.0010 MDMin: 43 11:39:16 -1012.434801 0.0011 MDMin: 44 11:39:17 -1012.434824 0.0022 MDMin: 45 11:39:18 -1012.434842 0.0060 MDMin: 46 11:39:19 -1012.434844 0.0025 MDMin: 47 11:39:20 -1012.434848 0.0012 MDMin: 48 11:39:21 -1012.434852 0.0012 MDMin: 49 11:39:21 -1012.434857 0.0013 MDMin: 50 11:39:21 -1012.434863 0.0013 MDMin: 51 11:39:21 -1012.434869 0.0013 MDMin: 52 11:39:22 -1012.434875 0.0014 MDMin: 53 11:39:24 -1012.434882 0.0014 MDMin: 54 11:39:25 -1012.434889 0.0014 MDMin: 55 11:39:26 -1012.434896 0.0015 MDMin: 56 11:39:27 -1012.434903 0.0016 MDMin: 57 11:39:28 -1012.434910 0.0016 MDMin: 58 11:39:28 -1012.434917 0.0017 MDMin: 59 11:39:29 -1012.434922 0.0034 MDMin: 60 11:39:29 -1012.434923 0.0018 MDMin: 61 11:39:29 -1012.434925 0.0018 MDMin: 62 11:39:30 -1012.434927 0.0019 MDMin: 63 11:39:30 -1012.434928 0.0019 MDMin: 64 11:39:30 -1012.434931 0.0019 MDMin: 65 11:39:31 -1012.434933 0.0020 MDMin: 66 11:39:31 -1012.434935 0.0020 MDMin: 67 11:39:32 -1012.434937 0.0021 MDMin: 68 11:39:33 -1012.434940 0.0022 MDMin: 69 11:39:33 -1012.434943 0.0022 MDMin: 70 11:39:34 -1012.434945 0.0023 MDMin: 71 11:39:35 -1012.434947 0.0026 MDMin: 72 11:39:36 -1012.434949 0.0033 MDMin: 73 11:39:36 -1012.434949 0.0024 MDMin: 74 11:39:37 -1012.434949 0.0025 MDMin: 75 11:39:38 -1012.434950 0.0025 MDMin: 76 11:39:40 -1012.434951 0.0025 MDMin: 77 11:39:41 -1012.434952 0.0025 MDMin: 78 11:39:42 -1012.434952 0.0026 MDMin: 79 11:39:43 -1012.434953 0.0026 MDMin: 80 11:39:44 -1012.434955 0.0026 MDMin: 81 11:39:44 -1012.434956 0.0027 MDMin: 82 11:39:45 -1012.434957 0.0027 MDMin: 83 11:39:46 -1012.434958 0.0027 MDMin: 84 11:39:46 -1012.434960 0.0028 MDMin: 85 11:39:47 -1012.434961 0.0028 MDMin: 86 11:39:48 -1012.434963 0.0028 MDMin: 87 11:39:49 -1012.434964 0.0029 MDMin: 88 11:39:50 -1012.434965 0.0034 MDMin: 89 11:39:50 -1012.434966 0.0029 MDMin: 90 11:39:52 -1012.434966 0.0029 MDMin: 91 11:39:53 -1012.434967 0.0029 MDMin: 92 11:39:53 -1012.434967 0.0029 MDMin: 93 11:39:54 -1012.434968 0.0029 MDMin: 94 11:39:55 -1012.434969 0.0029 MDMin: 95 11:39:56 -1012.434970 0.0030 MDMin: 96 11:39:57 -1012.434971 0.0030 MDMin: 97 11:39:58 -1012.434972 0.0030 MDMin: 98 11:39:59 -1012.434973 0.0030 MDMin: 99 11:40:00 -1012.434974 0.0031 MDMin: 100 11:40:01 -1012.434975 0.0031 MDMin: 101 11:40:02 -1012.434977 0.0031 MDMin: 102 11:40:02 -1012.434978 0.0031 MDMin: 103 11:40:03 -1012.434978 0.0032 MDMin: 104 11:40:04 -1012.434979 0.0032 MDMin: 105 11:40:05 -1012.434979 0.0032 MDMin: 106 11:40:06 -1012.434980 0.0032 MDMin: 107 11:40:07 -1012.434980 0.0032 MDMin: 108 11:40:08 -1012.434981 0.0033 MDMin: 109 11:40:08 -1012.434982 0.0033 MDMin: 110 11:40:09 -1012.434983 0.0034 MDMin: 111 11:40:09 -1012.434984 0.0034 MDMin: 112 11:40:10 -1012.434985 0.0035 MDMin: 113 11:40:11 -1012.434986 0.0035 MDMin: 114 11:40:11 -1012.434987 0.0036 MDMin: 115 11:40:12 -1012.434988 0.0036 MDMin: 116 11:40:12 -1012.434989 0.0037 MDMin: 117 11:40:13 -1012.434989 0.0037 MDMin: 118 11:40:14 -1012.434990 0.0038 MDMin: 119 11:40:15 -1012.434990 0.0038 MDMin: 120 11:40:15 -1012.434991 0.0038 MDMin: 121 11:40:16 -1012.434992 0.0039 MDMin: 122 11:40:17 -1012.434992 0.0039 MDMin: 123 11:40:18 -1012.434993 0.0040 MDMin: 124 11:40:18 -1012.434994 0.0041 MDMin: 125 11:40:19 -1012.434995 0.0042 MDMin: 126 11:40:20 -1012.434996 0.0043 MDMin: 127 11:40:21 -1012.434997 0.0044 MDMin: 128 11:40:22 -1012.434998 0.0045 MDMin: 129 11:40:23 -1012.434998 0.0046 MDMin: 130 11:40:24 -1012.434999 0.0047 MDMin: 131 11:40:25 -1012.434999 0.0048 MDMin: 132 11:40:26 -1012.435000 0.0048 MDMin: 133 11:40:26 -1012.435000 0.0049 MDMin: 134 11:40:27 -1012.435001 0.0050 MDMin: 135 11:40:27 -1012.435002 0.0051 MDMin: 136 11:40:28 -1012.435002 0.0052 MDMin: 137 11:40:28 -1012.435003 0.0053 MDMin: 138 11:40:29 -1012.435004 0.0055 MDMin: 139 11:40:30 -1012.435005 0.0056 MDMin: 140 11:40:30 -1012.435005 0.0057 MDMin: 141 11:40:31 -1012.435006 0.0058 MDMin: 142 11:40:32 -1012.435006 0.0059 MDMin: 143 11:40:32 -1012.435007 0.0059 MDMin: 144 11:40:33 -1012.435007 0.0060 MDMin: 145 11:40:33 -1012.435008 0.0061 MDMin: 146 11:40:34 -1012.435008 0.0062 MDMin: 147 11:40:34 -1012.435009 0.0063 MDMin: 148 11:40:35 -1012.435009 0.0064 MDMin: 149 11:40:35 -1012.435010 0.0065 MDMin: 150 11:40:36 -1012.435010 0.0066 MDMin: 151 11:40:36 -1012.435011 0.0067 MDMin: 152 11:40:37 -1012.435011 0.0067 MDMin: 153 11:40:38 -1012.435012 0.0068 MDMin: 154 11:40:39 -1012.435012 0.0068 MDMin: 155 11:40:39 -1012.435012 0.0069 MDMin: 156 11:40:40 -1012.435013 0.0069 MDMin: 157 11:40:40 -1012.435013 0.0070 MDMin: 158 11:40:41 -1012.435013 0.0070 MDMin: 159 11:40:41 -1012.435014 0.0071 MDMin: 160 11:40:42 -1012.435014 0.0071 MDMin: 161 11:40:42 -1012.435014 0.0072 MDMin: 162 11:40:43 -1012.435014 0.0072 MDMin: 163 11:40:43 -1012.435015 0.0072 MDMin: 164 11:40:44 -1012.435015 0.0072 MDMin: 165 11:40:44 -1012.435015 0.0072 MDMin: 166 11:40:45 -1012.435015 0.0072 MDMin: 167 11:40:45 -1012.435015 0.0073 MDMin: 168 11:40:46 -1012.435015 0.0073 MDMin: 169 11:40:46 -1012.435015 0.0073 MDMin: 170 11:40:46 -1012.435015 0.0073 MDMin: 171 11:40:47 -1012.435015 0.0072 MDMin: 172 11:40:48 -1012.435015 0.0072 MDMin: 173 11:40:48 -1012.435015 0.0072 MDMin: 174 11:40:49 -1012.435015 0.0072 MDMin: 175 11:40:49 -1012.435015 0.0072 MDMin: 176 11:40:50 -1012.435015 0.0072 MDMin: 177 11:40:50 -1012.435015 0.0071 MDMin: 178 11:40:51 -1012.435015 0.0071 MDMin: 179 11:40:52 -1012.435015 0.0071 MDMin: 180 11:40:52 -1012.435014 0.0070 MDMin: 181 11:40:53 -1012.435014 0.0070 MDMin: 182 11:40:53 -1012.435014 0.0069 MDMin: 183 11:40:54 -1012.435013 0.0068 MDMin: 184 11:40:55 -1012.435013 0.0068 MDMin: 185 11:40:55 -1012.435013 0.0067 MDMin: 186 11:40:55 -1012.435012 0.0067 MDMin: 187 11:40:56 -1012.435012 0.0067 MDMin: 188 11:40:56 -1012.435012 0.0066 MDMin: 189 11:40:57 -1012.435011 0.0066 MDMin: 190 11:40:57 -1012.435011 0.0065 MDMin: 191 11:40:57 -1012.435010 0.0064 MDMin: 192 11:40:58 -1012.435009 0.0063 MDMin: 193 11:40:58 -1012.435001 0.0167 MDMin: 194 11:40:59 -1012.435000 0.0166 MDMin: 195 11:40:59 -1012.434998 0.0164 MDMin: 196 11:41:00 -1012.434995 0.0161 MDMin: 197 11:41:01 -1012.434991 0.0157 MDMin: 198 11:41:01 -1012.434986 0.0151 MDMin: 199 11:41:01 -1012.434981 0.0145 MDMin: 200 11:41:02 -1012.434977 0.0137 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1012.434904 Iterations: 16 Function evaluations: 32 Formation Energy: 0.3125268930511993 Migration Energy: 0.22452530920020308 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:41:04 -1750.931704 0.8425 MDMin: 1 11:41:05 -1750.986764 0.7660 MDMin: 2 11:41:05 -1751.114280 0.5652 MDMin: 3 11:41:06 -1751.234915 0.3084 MDMin: 4 11:41:06 -1751.300017 0.0832 MDMin: 5 11:41:07 -1751.327833 0.0528 MDMin: 6 11:41:08 -1751.341044 0.0387 MDMin: 7 11:41:09 -1751.347321 0.0516 MDMin: 8 11:41:10 -1751.349032 0.0305 MDMin: 9 11:41:10 -1751.349764 0.0218 MDMin: 10 11:41:11 -1751.350569 0.0197 MDMin: 11 11:41:11 -1751.351404 0.0172 MDMin: 12 11:41:11 -1751.352236 0.0147 MDMin: 13 11:41:11 -1751.353038 0.0121 MDMin: 14 11:41:12 -1751.353786 0.0098 MDMin: 15 11:41:12 -1751.354452 0.0079 MDMin: 16 11:41:12 -1751.355035 0.0069 MDMin: 17 11:41:12 -1751.355488 0.0187 MDMin: 18 11:41:13 -1751.355652 0.0178 MDMin: 19 11:41:13 -1751.355710 0.0058 MDMin: 20 11:41:13 -1751.355788 0.0046 MDMin: 21 11:41:14 -1751.355879 0.0044 MDMin: 22 11:41:15 -1751.355981 0.0041 MDMin: 23 11:41:15 -1751.356092 0.0038 MDMin: 24 11:41:16 -1751.356210 0.0035 MDMin: 25 11:41:16 -1751.356332 0.0033 MDMin: 26 11:41:17 -1751.356457 0.0030 MDMin: 27 11:41:18 -1751.356583 0.0027 MDMin: 28 11:41:18 -1751.356707 0.0024 MDMin: 29 11:41:18 -1751.356829 0.0021 MDMin: 30 11:41:19 -1751.356946 0.0021 MDMin: 31 11:41:19 -1751.357055 0.0070 MDMin: 32 11:41:20 -1751.357125 0.0150 MDMin: 33 11:41:20 -1751.357131 0.0102 MDMin: 34 11:41:20 -1751.357143 0.0041 MDMin: 35 11:41:21 -1751.357160 0.0015 MDMin: 36 11:41:21 -1751.357180 0.0015 MDMin: 37 11:41:22 -1751.357204 0.0014 MDMin: 38 11:41:22 -1751.357229 0.0014 MDMin: 39 11:41:23 -1751.357257 0.0013 MDMin: 40 11:41:23 -1751.357287 0.0013 MDMin: 41 11:41:23 -1751.357319 0.0012 MDMin: 42 11:41:24 -1751.357351 0.0011 MDMin: 43 11:41:24 -1751.357385 0.0011 MDMin: 44 11:41:25 -1751.357419 0.0011 MDMin: 45 11:41:25 -1751.357453 0.0011 MDMin: 46 11:41:26 -1751.357486 0.0011 MDMin: 47 11:41:26 -1751.357519 0.0011 MDMin: 48 11:41:26 -1751.357551 0.0033 MDMin: 49 11:41:27 -1751.357573 0.0083 MDMin: 50 11:41:27 -1751.357575 0.0051 MDMin: 51 11:41:27 -1751.357578 0.0016 MDMin: 52 11:41:27 -1751.357584 0.0012 MDMin: 53 11:41:27 -1751.357590 0.0012 MDMin: 54 11:41:28 -1751.357597 0.0012 MDMin: 55 11:41:28 -1751.357605 0.0013 MDMin: 56 11:41:28 -1751.357613 0.0013 MDMin: 57 11:41:28 -1751.357622 0.0013 MDMin: 58 11:41:28 -1751.357632 0.0014 MDMin: 59 11:41:29 -1751.357642 0.0014 MDMin: 60 11:41:29 -1751.357652 0.0014 MDMin: 61 11:41:29 -1751.357663 0.0015 MDMin: 62 11:41:30 -1751.357673 0.0016 MDMin: 63 11:41:30 -1751.357684 0.0016 MDMin: 64 11:41:30 -1751.357695 0.0017 MDMin: 65 11:41:30 -1751.357705 0.0018 MDMin: 66 11:41:31 -1751.357715 0.0037 MDMin: 67 11:41:31 -1751.357720 0.0056 MDMin: 68 11:41:31 -1751.357720 0.0051 MDMin: 69 11:41:31 -1751.357721 0.0036 MDMin: 70 11:41:32 -1751.357721 0.0020 MDMin: 71 11:41:32 -1751.357723 0.0020 MDMin: 72 11:41:33 -1751.357725 0.0020 MDMin: 73 11:41:33 -1751.357727 0.0020 MDMin: 74 11:41:33 -1751.357729 0.0021 MDMin: 75 11:41:34 -1751.357731 0.0021 MDMin: 76 11:41:34 -1751.357734 0.0022 MDMin: 77 11:41:34 -1751.357737 0.0022 MDMin: 78 11:41:35 -1751.357740 0.0023 MDMin: 79 11:41:35 -1751.357744 0.0023 MDMin: 80 11:41:35 -1751.357747 0.0024 MDMin: 81 11:41:36 -1751.357751 0.0025 MDMin: 82 11:41:36 -1751.357755 0.0026 MDMin: 83 11:41:36 -1751.357759 0.0027 MDMin: 84 11:41:37 -1751.357763 0.0028 MDMin: 85 11:41:37 -1751.357766 0.0046 MDMin: 86 11:41:37 -1751.357767 0.0030 MDMin: 87 11:41:37 -1751.357768 0.0030 MDMin: 88 11:41:38 -1751.357768 0.0030 MDMin: 89 11:41:38 -1751.357769 0.0031 MDMin: 90 11:41:39 -1751.357770 0.0031 MDMin: 91 11:41:39 -1751.357772 0.0031 MDMin: 92 11:41:39 -1751.357773 0.0032 MDMin: 93 11:41:40 -1751.357774 0.0032 MDMin: 94 11:41:40 -1751.357776 0.0033 MDMin: 95 11:41:40 -1751.357778 0.0034 MDMin: 96 11:41:41 -1751.357780 0.0034 MDMin: 97 11:41:41 -1751.357781 0.0035 MDMin: 98 11:41:42 -1751.357783 0.0036 MDMin: 99 11:41:42 -1751.357785 0.0037 MDMin: 100 11:41:42 -1751.357787 0.0038 MDMin: 101 11:41:42 -1751.357789 0.0039 MDMin: 102 11:41:42 -1751.357792 0.0040 MDMin: 103 11:41:43 -1751.357794 0.0041 MDMin: 104 11:41:43 -1751.357796 0.0042 MDMin: 105 11:41:43 -1751.357798 0.0043 MDMin: 106 11:41:44 -1751.357799 0.0050 MDMin: 107 11:41:44 -1751.357799 0.0044 MDMin: 108 11:41:44 -1751.357800 0.0044 MDMin: 109 11:41:45 -1751.357800 0.0045 MDMin: 110 11:41:45 -1751.357801 0.0045 MDMin: 111 11:41:46 -1751.357802 0.0046 MDMin: 112 11:41:46 -1751.357803 0.0046 MDMin: 113 11:41:47 -1751.357804 0.0047 MDMin: 114 11:41:47 -1751.357805 0.0048 MDMin: 115 11:41:47 -1751.357806 0.0049 MDMin: 116 11:41:47 -1751.357808 0.0050 MDMin: 117 11:41:47 -1751.357809 0.0051 MDMin: 118 11:41:48 -1751.357810 0.0052 MDMin: 119 11:41:48 -1751.357812 0.0053 MDMin: 120 11:41:48 -1751.357813 0.0055 MDMin: 121 11:41:48 -1751.357815 0.0057 MDMin: 122 11:41:48 -1751.357816 0.0058 MDMin: 123 11:41:49 -1751.357816 0.0059 MDMin: 124 11:41:49 -1751.357817 0.0059 MDMin: 125 11:41:49 -1751.357817 0.0060 MDMin: 126 11:41:49 -1751.357818 0.0061 MDMin: 127 11:41:49 -1751.357818 0.0062 MDMin: 128 11:41:49 -1751.357819 0.0063 MDMin: 129 11:41:49 -1751.357820 0.0064 MDMin: 130 11:41:50 -1751.357821 0.0065 MDMin: 131 11:41:50 -1751.357822 0.0066 MDMin: 132 11:41:50 -1751.357823 0.0068 MDMin: 133 11:41:50 -1751.357824 0.0069 MDMin: 134 11:41:50 -1751.357825 0.0070 MDMin: 135 11:41:50 -1751.357826 0.0072 MDMin: 136 11:41:51 -1751.357827 0.0073 MDMin: 137 11:41:51 -1751.357828 0.0074 MDMin: 138 11:41:51 -1751.357828 0.0075 MDMin: 139 11:41:51 -1751.357828 0.0075 MDMin: 140 11:41:51 -1751.357829 0.0075 MDMin: 141 11:41:52 -1751.357829 0.0076 MDMin: 142 11:41:52 -1751.357829 0.0076 MDMin: 143 11:41:52 -1751.357830 0.0076 MDMin: 144 11:41:52 -1751.357830 0.0077 MDMin: 145 11:41:53 -1751.357830 0.0077 MDMin: 146 11:41:53 -1751.357831 0.0078 MDMin: 147 11:41:53 -1751.357831 0.0078 MDMin: 148 11:41:53 -1751.357832 0.0078 MDMin: 149 11:41:54 -1751.357832 0.0078 MDMin: 150 11:41:54 -1751.357832 0.0079 MDMin: 151 11:41:54 -1751.357833 0.0078 MDMin: 152 11:41:54 -1751.357833 0.0078 MDMin: 153 11:41:55 -1751.357833 0.0078 MDMin: 154 11:41:55 -1751.357833 0.0078 MDMin: 155 11:41:55 -1751.357833 0.0078 MDMin: 156 11:41:55 -1751.357833 0.0077 MDMin: 157 11:41:55 -1751.357833 0.0077 MDMin: 158 11:41:56 -1751.357833 0.0077 MDMin: 159 11:41:56 -1751.357833 0.0077 MDMin: 160 11:41:56 -1751.357833 0.0076 MDMin: 161 11:41:56 -1751.357833 0.0076 MDMin: 162 11:41:57 -1751.357832 0.0075 MDMin: 163 11:41:57 -1751.357832 0.0074 MDMin: 164 11:41:57 -1751.357832 0.0073 MDMin: 165 11:41:57 -1751.357831 0.0072 MDMin: 166 11:41:58 -1751.357831 0.0071 MDMin: 167 11:41:58 -1751.357830 0.0070 MDMin: 168 11:41:58 -1751.357829 0.0069 MDMin: 169 11:41:58 -1751.357828 0.0068 MDMin: 170 11:41:59 -1751.357828 0.0068 MDMin: 171 11:41:59 -1751.357828 0.0067 MDMin: 172 11:41:59 -1751.357828 0.0067 MDMin: 173 11:41:59 -1751.357827 0.0066 MDMin: 174 11:42:00 -1751.357827 0.0065 MDMin: 175 11:42:00 -1751.357826 0.0065 MDMin: 176 11:42:00 -1751.357823 0.0182 MDMin: 177 11:42:01 -1751.357822 0.0181 MDMin: 178 11:42:01 -1751.357819 0.0179 MDMin: 179 11:42:01 -1751.357816 0.0176 MDMin: 180 11:42:01 -1751.357810 0.0171 MDMin: 181 11:42:02 -1751.357805 0.0165 MDMin: 182 11:42:02 -1751.357799 0.0157 MDMin: 183 11:42:02 -1751.357794 0.0149 MDMin: 184 11:42:03 -1751.357790 0.0139 MDMin: 185 11:42:03 -1751.357787 0.0129 MDMin: 186 11:42:03 -1751.357786 0.0118 MDMin: 187 11:42:03 -1751.357788 0.0107 MDMin: 188 11:42:04 -1751.357792 0.0096 MDMin: 189 11:42:04 -1751.357798 0.0085 MDMin: 190 11:42:04 -1751.357808 0.0075 MDMin: 191 11:42:04 -1751.357823 0.0065 MDMin: 192 11:42:05 -1751.357844 0.0055 MDMin: 193 11:42:05 -1751.357873 0.0046 MDMin: 194 11:42:05 -1751.357913 0.0038 MDMin: 195 11:42:05 -1751.357953 0.0065 MDMin: 196 11:42:06 -1751.357953 0.0059 MDMin: 197 11:42:06 -1751.357955 0.0043 MDMin: 198 11:42:06 -1751.357958 0.0041 MDMin: 199 11:42:06 -1751.357956 0.0040 MDMin: 200 11:42:07 -1751.357954 0.0040 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1751.356954 Iterations: 17 Function evaluations: 34 Formation Energy: 0.3109275125993918 Migration Energy: 0.2255016494634674 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.22493847350676788, 0.3165109175654379] [5, 0.22452530920020308, 0.3125268930511993] [6, 0.2255016494634674, 0.3109275125993918] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.22493847350676788, 0.22452530920020308] Fitting Results: (array([0.22409183, 0.05418548]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.22452530920020308, 0.2255016494634674] Fitting Results: (array([ 0.22684278, -0.28968337]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.22493847350676788, 0.22452530920020308, 0.2255016494634674] Fitting Results: (array([ 0.22530172, -0.03325966]), array([4.10164271e-07]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.3165109175654379, 0.3125268930511993] Fitting Results: (array([0.30834693, 0.52249502]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3125268930511993, 0.3109275125993918] Fitting Results: (array([0.30873056, 0.47454145]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3165109175654379, 0.3125268930511993, 0.3109275125993918] Fitting Results: (array([0.30851566, 0.51030053]), array([7.9765289e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.2268427761987207, 0.0015410523707029555] Vacancy Formation Energy: [0.3087305614293264, 0.00021490447359828746] 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" 0.2268427761987207 "source-unit" "eV" "source-std-uncert-value" 0.0015410523707029555 } "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" [ "fcc" ] } "host-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } } { "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" 0.3087305614293264 "source-unit" "eV" "source-std-uncert-value" 0.00021490447359828746 } "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" [ "fcc" ] } "host-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.12001568093887 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } ]