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_Landa_Wynblatt_AlPb__MO_699137396381_004 fcc [4.90912222564] 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 23:25:33 -516.688803 0.8372 MDMin: 1 23:25:33 -516.743194 0.7618 MDMin: 2 23:25:33 -516.869454 0.5636 MDMin: 3 23:25:33 -516.989487 0.3094 MDMin: 4 23:25:33 -517.054584 0.0826 MDMin: 5 23:25:33 -517.081807 0.0519 MDMin: 6 23:25:34 -517.094673 0.0379 MDMin: 7 23:25:34 -517.100547 0.0514 MDMin: 8 23:25:34 -517.102070 0.0235 MDMin: 9 23:25:34 -517.102875 0.0220 MDMin: 10 23:25:34 -517.103709 0.0194 MDMin: 11 23:25:34 -517.104551 0.0168 MDMin: 12 23:25:34 -517.105370 0.0140 MDMin: 13 23:25:34 -517.106140 0.0114 MDMin: 14 23:25:34 -517.106836 0.0089 MDMin: 15 23:25:34 -517.107419 0.0147 MDMin: 16 23:25:34 -517.107767 0.0225 MDMin: 17 23:25:34 -517.107865 0.0060 MDMin: 18 23:25:35 -517.107993 0.0058 MDMin: 19 23:25:35 -517.108134 0.0054 MDMin: 20 23:25:35 -517.108285 0.0050 MDMin: 21 23:25:35 -517.108442 0.0046 MDMin: 22 23:25:35 -517.108603 0.0042 MDMin: 23 23:25:35 -517.108762 0.0037 MDMin: 24 23:25:35 -517.108918 0.0033 MDMin: 25 23:25:35 -517.109065 0.0029 MDMin: 26 23:25:35 -517.109199 0.0075 MDMin: 27 23:25:36 -517.109288 0.0162 MDMin: 28 23:25:36 -517.109299 0.0085 MDMin: 29 23:25:36 -517.109318 0.0023 MDMin: 30 23:25:36 -517.109342 0.0022 MDMin: 31 23:25:36 -517.109369 0.0021 MDMin: 32 23:25:36 -517.109399 0.0021 MDMin: 33 23:25:36 -517.109430 0.0020 MDMin: 34 23:25:36 -517.109463 0.0019 MDMin: 35 23:25:36 -517.109496 0.0018 MDMin: 36 23:25:36 -517.109529 0.0017 MDMin: 37 23:25:36 -517.109562 0.0016 MDMin: 38 23:25:36 -517.109592 0.0016 MDMin: 39 23:25:37 -517.109620 0.0017 MDMin: 40 23:25:37 -517.109645 0.0031 MDMin: 41 23:25:37 -517.109661 0.0085 MDMin: 42 23:25:37 -517.109662 0.0066 MDMin: 43 23:25:37 -517.109664 0.0037 MDMin: 44 23:25:37 -517.109666 0.0021 MDMin: 45 23:25:37 -517.109669 0.0021 MDMin: 46 23:25:37 -517.109673 0.0021 MDMin: 47 23:25:37 -517.109677 0.0022 MDMin: 48 23:25:37 -517.109681 0.0022 MDMin: 49 23:25:37 -517.109685 0.0023 MDMin: 50 23:25:38 -517.109689 0.0023 MDMin: 51 23:25:38 -517.109693 0.0024 MDMin: 52 23:25:38 -517.109697 0.0025 MDMin: 53 23:25:38 -517.109700 0.0025 MDMin: 54 23:25:38 -517.109703 0.0026 MDMin: 55 23:25:38 -517.109706 0.0026 MDMin: 56 23:25:38 -517.109707 0.0027 MDMin: 57 23:25:38 -517.109709 0.0027 MDMin: 58 23:25:38 -517.109709 0.0037 MDMin: 59 23:25:38 -517.109709 0.0026 MDMin: 60 23:25:38 -517.109709 0.0026 MDMin: 61 23:25:39 -517.109709 0.0026 MDMin: 62 23:25:39 -517.109709 0.0026 MDMin: 63 23:25:39 -517.109709 0.0026 MDMin: 64 23:25:39 -517.109709 0.0026 MDMin: 65 23:25:39 -517.109709 0.0025 MDMin: 66 23:25:39 -517.109709 0.0025 MDMin: 67 23:25:39 -517.109709 0.0025 MDMin: 68 23:25:39 -517.109709 0.0025 MDMin: 69 23:25:39 -517.109708 0.0024 MDMin: 70 23:25:39 -517.109708 0.0024 MDMin: 71 23:25:39 -517.109708 0.0023 MDMin: 72 23:25:40 -517.109707 0.0023 MDMin: 73 23:25:40 -517.109707 0.0022 MDMin: 74 23:25:40 -517.109706 0.0022 MDMin: 75 23:25:40 -517.109706 0.0021 MDMin: 76 23:25:40 -517.109705 0.0021 MDMin: 77 23:25:40 -517.109705 0.0025 MDMin: 78 23:25:40 -517.109705 0.0020 MDMin: 79 23:25:40 -517.109704 0.0020 MDMin: 80 23:25:40 -517.109704 0.0020 MDMin: 81 23:25:40 -517.109704 0.0020 MDMin: 82 23:25:40 -517.109704 0.0020 MDMin: 83 23:25:40 -517.109704 0.0019 MDMin: 84 23:25:41 -517.109704 0.0019 MDMin: 85 23:25:41 -517.109703 0.0019 MDMin: 86 23:25:41 -517.109703 0.0019 MDMin: 87 23:25:41 -517.109703 0.0018 MDMin: 88 23:25:41 -517.109703 0.0018 MDMin: 89 23:25:41 -517.109703 0.0022 MDMin: 90 23:25:41 -517.109703 0.0018 MDMin: 91 23:25:41 -517.109703 0.0018 MDMin: 92 23:25:41 -517.109703 0.0018 MDMin: 93 23:25:41 -517.109703 0.0018 MDMin: 94 23:25:41 -517.109703 0.0018 MDMin: 95 23:25:41 -517.109703 0.0018 MDMin: 96 23:25:42 -517.109703 0.0017 MDMin: 97 23:25:42 -517.109703 0.0017 MDMin: 98 23:25:42 -517.109703 0.0017 MDMin: 99 23:25:42 -517.109703 0.0017 MDMin: 100 23:25:42 -517.109703 0.0017 MDMin: 101 23:25:42 -517.109703 0.0019 MDMin: 102 23:25:42 -517.109703 0.0019 MDMin: 103 23:25:42 -517.109703 0.0017 MDMin: 104 23:25:42 -517.109703 0.0016 MDMin: 105 23:25:42 -517.109703 0.0016 MDMin: 106 23:25:42 -517.109703 0.0016 MDMin: 107 23:25:42 -517.109703 0.0016 MDMin: 108 23:25:43 -517.109703 0.0016 MDMin: 109 23:25:43 -517.109703 0.0016 MDMin: 110 23:25:43 -517.109703 0.0016 MDMin: 111 23:25:43 -517.109703 0.0016 MDMin: 112 23:25:43 -517.109704 0.0016 MDMin: 113 23:25:43 -517.109704 0.0016 MDMin: 114 23:25:43 -517.109704 0.0020 MDMin: 115 23:25:43 -517.109704 0.0016 MDMin: 116 23:25:43 -517.109704 0.0016 MDMin: 117 23:25:43 -517.109704 0.0016 MDMin: 118 23:25:43 -517.109704 0.0016 MDMin: 119 23:25:44 -517.109704 0.0016 MDMin: 120 23:25:44 -517.109705 0.0016 MDMin: 121 23:25:44 -517.109705 0.0016 MDMin: 122 23:25:44 -517.109705 0.0016 MDMin: 123 23:25:44 -517.109705 0.0016 MDMin: 124 23:25:44 -517.109705 0.0016 MDMin: 125 23:25:44 -517.109706 0.0016 MDMin: 126 23:25:44 -517.109706 0.0018 MDMin: 127 23:25:44 -517.109706 0.0027 MDMin: 128 23:25:45 -517.109706 0.0016 MDMin: 129 23:25:45 -517.109706 0.0016 MDMin: 130 23:25:45 -517.109706 0.0016 MDMin: 131 23:25:45 -517.109707 0.0016 MDMin: 132 23:25:45 -517.109707 0.0016 MDMin: 133 23:25:45 -517.109707 0.0016 MDMin: 134 23:25:45 -517.109707 0.0016 MDMin: 135 23:25:45 -517.109707 0.0017 MDMin: 136 23:25:45 -517.109708 0.0017 MDMin: 137 23:25:46 -517.109708 0.0017 MDMin: 138 23:25:46 -517.109708 0.0017 MDMin: 139 23:25:46 -517.109708 0.0024 MDMin: 140 23:25:46 -517.109709 0.0031 MDMin: 141 23:25:46 -517.109709 0.0017 MDMin: 142 23:25:46 -517.109709 0.0017 MDMin: 143 23:25:46 -517.109709 0.0017 MDMin: 144 23:25:46 -517.109709 0.0017 MDMin: 145 23:25:46 -517.109709 0.0018 MDMin: 146 23:25:46 -517.109710 0.0018 MDMin: 147 23:25:47 -517.109710 0.0018 MDMin: 148 23:25:47 -517.109710 0.0018 MDMin: 149 23:25:47 -517.109710 0.0018 MDMin: 150 23:25:47 -517.109711 0.0018 MDMin: 151 23:25:47 -517.109711 0.0019 MDMin: 152 23:25:47 -517.109711 0.0030 MDMin: 153 23:25:47 -517.109711 0.0024 MDMin: 154 23:25:47 -517.109711 0.0019 MDMin: 155 23:25:47 -517.109711 0.0019 MDMin: 156 23:25:47 -517.109712 0.0019 MDMin: 157 23:25:47 -517.109712 0.0019 MDMin: 158 23:25:48 -517.109712 0.0020 MDMin: 159 23:25:48 -517.109712 0.0020 MDMin: 160 23:25:48 -517.109712 0.0020 MDMin: 161 23:25:48 -517.109712 0.0020 MDMin: 162 23:25:48 -517.109713 0.0021 MDMin: 163 23:25:48 -517.109713 0.0021 MDMin: 164 23:25:48 -517.109713 0.0025 MDMin: 165 23:25:48 -517.109713 0.0033 MDMin: 166 23:25:48 -517.109713 0.0022 MDMin: 167 23:25:48 -517.109714 0.0022 MDMin: 168 23:25:49 -517.109714 0.0022 MDMin: 169 23:25:49 -517.109714 0.0022 MDMin: 170 23:25:49 -517.109714 0.0023 MDMin: 171 23:25:49 -517.109714 0.0023 MDMin: 172 23:25:49 -517.109714 0.0023 MDMin: 173 23:25:49 -517.109714 0.0024 MDMin: 174 23:25:49 -517.109715 0.0024 MDMin: 175 23:25:49 -517.109715 0.0024 MDMin: 176 23:25:50 -517.109715 0.0026 MDMin: 177 23:25:50 -517.109715 0.0033 MDMin: 178 23:25:50 -517.109715 0.0026 MDMin: 179 23:25:50 -517.109715 0.0026 MDMin: 180 23:25:50 -517.109715 0.0026 MDMin: 181 23:25:50 -517.109715 0.0026 MDMin: 182 23:25:50 -517.109715 0.0027 MDMin: 183 23:25:50 -517.109716 0.0027 MDMin: 184 23:25:50 -517.109716 0.0028 MDMin: 185 23:25:50 -517.109716 0.0028 MDMin: 186 23:25:50 -517.109716 0.0029 MDMin: 187 23:25:51 -517.109716 0.0029 MDMin: 188 23:25:51 -517.109716 0.0031 MDMin: 189 23:25:51 -517.109716 0.0030 MDMin: 190 23:25:51 -517.109716 0.0031 MDMin: 191 23:25:51 -517.109716 0.0031 MDMin: 192 23:25:51 -517.109716 0.0031 MDMin: 193 23:25:51 -517.109716 0.0032 MDMin: 194 23:25:51 -517.109716 0.0032 MDMin: 195 23:25:51 -517.109716 0.0033 MDMin: 196 23:25:51 -517.109717 0.0033 MDMin: 197 23:25:51 -517.109717 0.0034 MDMin: 198 23:25:51 -517.109717 0.0035 MDMin: 199 23:25:52 -517.109717 0.0035 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 517.109546 Iterations: 16 Function evaluations: 32 Formation Energy: 0.316488872359 Migration Energy: 0.22496512801 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:25:53 -1012.009695 0.8418 MDMin: 1 23:25:54 -1012.064671 0.7655 MDMin: 2 23:25:54 -1012.192093 0.5653 MDMin: 3 23:25:54 -1012.312725 0.3090 MDMin: 4 23:25:54 -1012.377915 0.0830 MDMin: 5 23:25:54 -1012.405533 0.0525 MDMin: 6 23:25:54 -1012.418678 0.0385 MDMin: 7 23:25:55 -1012.424894 0.0513 MDMin: 8 23:25:55 -1012.426593 0.0296 MDMin: 9 23:25:55 -1012.427335 0.0219 MDMin: 10 23:25:55 -1012.428144 0.0197 MDMin: 11 23:25:55 -1012.428977 0.0172 MDMin: 12 23:25:55 -1012.429804 0.0146 MDMin: 13 23:25:55 -1012.430596 0.0121 MDMin: 14 23:25:56 -1012.431329 0.0096 MDMin: 15 23:25:56 -1012.431989 0.0078 MDMin: 16 23:25:56 -1012.432552 0.0095 MDMin: 17 23:25:56 -1012.432944 0.0177 MDMin: 18 23:25:56 -1012.433047 0.0058 MDMin: 19 23:25:56 -1012.433156 0.0049 MDMin: 20 23:25:57 -1012.433273 0.0045 MDMin: 21 23:25:57 -1012.433399 0.0042 MDMin: 22 23:25:57 -1012.433531 0.0038 MDMin: 23 23:25:57 -1012.433666 0.0035 MDMin: 24 23:25:57 -1012.433804 0.0031 MDMin: 25 23:25:57 -1012.433940 0.0028 MDMin: 26 23:25:57 -1012.434072 0.0034 MDMin: 27 23:25:58 -1012.434191 0.0080 MDMin: 28 23:25:58 -1012.434271 0.0115 MDMin: 29 23:25:58 -1012.434296 0.0020 MDMin: 30 23:25:58 -1012.434328 0.0020 MDMin: 31 23:25:58 -1012.434364 0.0019 MDMin: 32 23:25:58 -1012.434403 0.0018 MDMin: 33 23:25:59 -1012.434444 0.0018 MDMin: 34 23:25:59 -1012.434488 0.0017 MDMin: 35 23:25:59 -1012.434532 0.0016 MDMin: 36 23:25:59 -1012.434578 0.0015 MDMin: 37 23:25:59 -1012.434623 0.0016 MDMin: 38 23:25:59 -1012.434666 0.0013 MDMin: 39 23:26:00 -1012.434707 0.0013 MDMin: 40 23:26:00 -1012.434745 0.0040 MDMin: 41 23:26:00 -1012.434770 0.0081 MDMin: 42 23:26:00 -1012.434774 0.0041 MDMin: 43 23:26:00 -1012.434779 0.0010 MDMin: 44 23:26:00 -1012.434787 0.0011 MDMin: 45 23:26:00 -1012.434795 0.0011 MDMin: 46 23:26:01 -1012.434804 0.0011 MDMin: 47 23:26:01 -1012.434814 0.0011 MDMin: 48 23:26:01 -1012.434825 0.0012 MDMin: 49 23:26:01 -1012.434836 0.0012 MDMin: 50 23:26:01 -1012.434847 0.0012 MDMin: 51 23:26:01 -1012.434858 0.0013 MDMin: 52 23:26:02 -1012.434870 0.0013 MDMin: 53 23:26:02 -1012.434881 0.0014 MDMin: 54 23:26:02 -1012.434892 0.0015 MDMin: 55 23:26:02 -1012.434902 0.0016 MDMin: 56 23:26:02 -1012.434912 0.0029 MDMin: 57 23:26:02 -1012.434917 0.0062 MDMin: 58 23:26:02 -1012.434917 0.0056 MDMin: 59 23:26:03 -1012.434917 0.0039 MDMin: 60 23:26:03 -1012.434918 0.0017 MDMin: 61 23:26:03 -1012.434919 0.0018 MDMin: 62 23:26:03 -1012.434921 0.0018 MDMin: 63 23:26:03 -1012.434923 0.0018 MDMin: 64 23:26:03 -1012.434925 0.0018 MDMin: 65 23:26:04 -1012.434927 0.0019 MDMin: 66 23:26:04 -1012.434929 0.0019 MDMin: 67 23:26:04 -1012.434932 0.0020 MDMin: 68 23:26:04 -1012.434934 0.0020 MDMin: 69 23:26:04 -1012.434937 0.0021 MDMin: 70 23:26:04 -1012.434940 0.0022 MDMin: 71 23:26:05 -1012.434942 0.0022 MDMin: 72 23:26:05 -1012.434945 0.0023 MDMin: 73 23:26:05 -1012.434948 0.0024 MDMin: 74 23:26:05 -1012.434950 0.0029 MDMin: 75 23:26:05 -1012.434951 0.0025 MDMin: 76 23:26:05 -1012.434951 0.0025 MDMin: 77 23:26:06 -1012.434952 0.0025 MDMin: 78 23:26:06 -1012.434953 0.0026 MDMin: 79 23:26:06 -1012.434953 0.0026 MDMin: 80 23:26:06 -1012.434954 0.0026 MDMin: 81 23:26:06 -1012.434955 0.0027 MDMin: 82 23:26:07 -1012.434956 0.0027 MDMin: 83 23:26:07 -1012.434958 0.0027 MDMin: 84 23:26:07 -1012.434959 0.0028 MDMin: 85 23:26:07 -1012.434960 0.0028 MDMin: 86 23:26:07 -1012.434962 0.0028 MDMin: 87 23:26:07 -1012.434963 0.0028 MDMin: 88 23:26:08 -1012.434965 0.0029 MDMin: 89 23:26:08 -1012.434966 0.0029 MDMin: 90 23:26:08 -1012.434968 0.0029 MDMin: 91 23:26:08 -1012.434968 0.0029 MDMin: 92 23:26:08 -1012.434969 0.0029 MDMin: 93 23:26:08 -1012.434969 0.0029 MDMin: 94 23:26:09 -1012.434969 0.0029 MDMin: 95 23:26:09 -1012.434970 0.0029 MDMin: 96 23:26:09 -1012.434971 0.0030 MDMin: 97 23:26:09 -1012.434971 0.0030 MDMin: 98 23:26:09 -1012.434972 0.0030 MDMin: 99 23:26:09 -1012.434973 0.0030 MDMin: 100 23:26:10 -1012.434974 0.0030 MDMin: 101 23:26:10 -1012.434975 0.0031 MDMin: 102 23:26:10 -1012.434976 0.0031 MDMin: 103 23:26:10 -1012.434977 0.0031 MDMin: 104 23:26:10 -1012.434978 0.0032 MDMin: 105 23:26:10 -1012.434980 0.0032 MDMin: 106 23:26:10 -1012.434981 0.0033 MDMin: 107 23:26:11 -1012.434982 0.0033 MDMin: 108 23:26:11 -1012.434984 0.0034 MDMin: 109 23:26:11 -1012.434985 0.0035 MDMin: 110 23:26:11 -1012.434986 0.0035 MDMin: 111 23:26:11 -1012.434986 0.0035 MDMin: 112 23:26:11 -1012.434986 0.0035 MDMin: 113 23:26:12 -1012.434987 0.0035 MDMin: 114 23:26:12 -1012.434987 0.0036 MDMin: 115 23:26:12 -1012.434988 0.0036 MDMin: 116 23:26:12 -1012.434989 0.0037 MDMin: 117 23:26:12 -1012.434989 0.0037 MDMin: 118 23:26:12 -1012.434990 0.0038 MDMin: 119 23:26:12 -1012.434991 0.0038 MDMin: 120 23:26:13 -1012.434992 0.0039 MDMin: 121 23:26:13 -1012.434993 0.0040 MDMin: 122 23:26:13 -1012.434994 0.0041 MDMin: 123 23:26:13 -1012.434995 0.0042 MDMin: 124 23:26:13 -1012.434997 0.0044 MDMin: 125 23:26:13 -1012.434998 0.0045 MDMin: 126 23:26:13 -1012.434999 0.0047 MDMin: 127 23:26:14 -1012.434999 0.0047 MDMin: 128 23:26:14 -1012.435000 0.0048 MDMin: 129 23:26:14 -1012.435000 0.0048 MDMin: 130 23:26:14 -1012.435000 0.0049 MDMin: 131 23:26:14 -1012.435001 0.0050 MDMin: 132 23:26:14 -1012.435002 0.0051 MDMin: 133 23:26:14 -1012.435002 0.0052 MDMin: 134 23:26:15 -1012.435003 0.0053 MDMin: 135 23:26:15 -1012.435004 0.0054 MDMin: 136 23:26:15 -1012.435005 0.0056 MDMin: 137 23:26:15 -1012.435006 0.0057 MDMin: 138 23:26:15 -1012.435006 0.0058 MDMin: 139 23:26:15 -1012.435007 0.0060 MDMin: 140 23:26:15 -1012.435008 0.0061 MDMin: 141 23:26:16 -1012.435008 0.0061 MDMin: 142 23:26:16 -1012.435008 0.0062 MDMin: 143 23:26:16 -1012.435009 0.0063 MDMin: 144 23:26:16 -1012.435009 0.0063 MDMin: 145 23:26:16 -1012.435010 0.0064 MDMin: 146 23:26:16 -1012.435010 0.0065 MDMin: 147 23:26:17 -1012.435011 0.0066 MDMin: 148 23:26:17 -1012.435011 0.0067 MDMin: 149 23:26:17 -1012.435012 0.0067 MDMin: 150 23:26:17 -1012.435012 0.0068 MDMin: 151 23:26:17 -1012.435013 0.0069 MDMin: 152 23:26:17 -1012.435013 0.0070 MDMin: 153 23:26:18 -1012.435013 0.0070 MDMin: 154 23:26:18 -1012.435014 0.0070 MDMin: 155 23:26:18 -1012.435014 0.0071 MDMin: 156 23:26:18 -1012.435014 0.0071 MDMin: 157 23:26:18 -1012.435014 0.0071 MDMin: 158 23:26:18 -1012.435014 0.0072 MDMin: 159 23:26:18 -1012.435015 0.0072 MDMin: 160 23:26:19 -1012.435015 0.0072 MDMin: 161 23:26:19 -1012.435015 0.0072 MDMin: 162 23:26:19 -1012.435015 0.0072 MDMin: 163 23:26:19 -1012.435015 0.0072 MDMin: 164 23:26:19 -1012.435015 0.0072 MDMin: 165 23:26:19 -1012.435015 0.0072 MDMin: 166 23:26:19 -1012.435015 0.0072 MDMin: 167 23:26:20 -1012.435015 0.0072 MDMin: 168 23:26:20 -1012.435015 0.0072 MDMin: 169 23:26:20 -1012.435015 0.0072 MDMin: 170 23:26:20 -1012.435015 0.0072 MDMin: 171 23:26:20 -1012.435015 0.0071 MDMin: 172 23:26:20 -1012.435015 0.0071 MDMin: 173 23:26:20 -1012.435015 0.0071 MDMin: 174 23:26:21 -1012.435014 0.0070 MDMin: 175 23:26:21 -1012.435014 0.0070 MDMin: 176 23:26:21 -1012.435014 0.0069 MDMin: 177 23:26:21 -1012.435013 0.0069 MDMin: 178 23:26:21 -1012.435013 0.0068 MDMin: 179 23:26:21 -1012.435013 0.0068 MDMin: 180 23:26:22 -1012.435013 0.0068 MDMin: 181 23:26:22 -1012.435012 0.0067 MDMin: 182 23:26:22 -1012.435012 0.0066 MDMin: 183 23:26:22 -1012.435011 0.0066 MDMin: 184 23:26:22 -1012.435011 0.0065 MDMin: 185 23:26:22 -1012.435010 0.0064 MDMin: 186 23:26:23 -1012.435009 0.0063 MDMin: 187 23:26:23 -1012.435000 0.0166 MDMin: 188 23:26:23 -1012.435000 0.0166 MDMin: 189 23:26:23 -1012.434998 0.0164 MDMin: 190 23:26:23 -1012.434994 0.0161 MDMin: 191 23:26:23 -1012.434990 0.0157 MDMin: 192 23:26:23 -1012.434986 0.0151 MDMin: 193 23:26:24 -1012.434981 0.0144 MDMin: 194 23:26:24 -1012.434977 0.0137 MDMin: 195 23:26:24 -1012.434973 0.0128 MDMin: 196 23:26:24 -1012.434971 0.0119 MDMin: 197 23:26:24 -1012.434971 0.0110 MDMin: 198 23:26:24 -1012.434972 0.0100 MDMin: 199 23:26:25 -1012.434975 0.0090 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1012.434953 Iterations: 16 Function evaluations: 32 Formation Energy: 0.312490534715 Migration Energy: 0.224512489117 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:26:27 -1750.931777 0.8425 MDMin: 1 23:26:28 -1750.986841 0.7661 MDMin: 2 23:26:28 -1751.114381 0.5653 MDMin: 3 23:26:28 -1751.235031 0.3085 MDMin: 4 23:26:28 -1751.300129 0.0832 MDMin: 5 23:26:29 -1751.327872 0.0528 MDMin: 6 23:26:29 -1751.341057 0.0387 MDMin: 7 23:26:29 -1751.347320 0.0516 MDMin: 8 23:26:29 -1751.349026 0.0303 MDMin: 9 23:26:30 -1751.349765 0.0219 MDMin: 10 23:26:30 -1751.350575 0.0197 MDMin: 11 23:26:30 -1751.351414 0.0172 MDMin: 12 23:26:31 -1751.352249 0.0147 MDMin: 13 23:26:31 -1751.353052 0.0121 MDMin: 14 23:26:31 -1751.353801 0.0097 MDMin: 15 23:26:31 -1751.354471 0.0079 MDMin: 16 23:26:32 -1751.355049 0.0079 MDMin: 17 23:26:32 -1751.355485 0.0183 MDMin: 18 23:26:32 -1751.355627 0.0129 MDMin: 19 23:26:32 -1751.355708 0.0048 MDMin: 20 23:26:32 -1751.355803 0.0046 MDMin: 21 23:26:33 -1751.355909 0.0043 MDMin: 22 23:26:33 -1751.356025 0.0040 MDMin: 23 23:26:33 -1751.356148 0.0037 MDMin: 24 23:26:34 -1751.356276 0.0034 MDMin: 25 23:26:34 -1751.356406 0.0031 MDMin: 26 23:26:34 -1751.356538 0.0028 MDMin: 27 23:26:34 -1751.356668 0.0025 MDMin: 28 23:26:34 -1751.356794 0.0022 MDMin: 29 23:26:35 -1751.356916 0.0036 MDMin: 30 23:26:35 -1751.357021 0.0108 MDMin: 31 23:26:35 -1751.357066 0.0097 MDMin: 32 23:26:35 -1751.357076 0.0056 MDMin: 33 23:26:36 -1751.357090 0.0019 MDMin: 34 23:26:36 -1751.357109 0.0016 MDMin: 35 23:26:36 -1751.357132 0.0016 MDMin: 36 23:26:36 -1751.357157 0.0015 MDMin: 37 23:26:37 -1751.357186 0.0015 MDMin: 38 23:26:37 -1751.357216 0.0014 MDMin: 39 23:26:37 -1751.357249 0.0014 MDMin: 40 23:26:37 -1751.357284 0.0013 MDMin: 41 23:26:38 -1751.357319 0.0012 MDMin: 42 23:26:38 -1751.357356 0.0012 MDMin: 43 23:26:38 -1751.357393 0.0011 MDMin: 44 23:26:38 -1751.357430 0.0011 MDMin: 45 23:26:38 -1751.357467 0.0012 MDMin: 46 23:26:39 -1751.357503 0.0012 MDMin: 47 23:26:39 -1751.357538 0.0013 MDMin: 48 23:26:39 -1751.357570 0.0047 MDMin: 49 23:26:39 -1751.357586 0.0088 MDMin: 50 23:26:40 -1751.357587 0.0080 MDMin: 51 23:26:40 -1751.357588 0.0058 MDMin: 52 23:26:40 -1751.357591 0.0029 MDMin: 53 23:26:40 -1751.357595 0.0012 MDMin: 54 23:26:41 -1751.357600 0.0012 MDMin: 55 23:26:41 -1751.357607 0.0012 MDMin: 56 23:26:41 -1751.357613 0.0012 MDMin: 57 23:26:41 -1751.357621 0.0013 MDMin: 58 23:26:42 -1751.357629 0.0013 MDMin: 59 23:26:42 -1751.357638 0.0013 MDMin: 60 23:26:42 -1751.357647 0.0014 MDMin: 61 23:26:42 -1751.357657 0.0014 MDMin: 62 23:26:43 -1751.357667 0.0015 MDMin: 63 23:26:43 -1751.357677 0.0015 MDMin: 64 23:26:43 -1751.357687 0.0016 MDMin: 65 23:26:43 -1751.357698 0.0016 MDMin: 66 23:26:43 -1751.357708 0.0017 MDMin: 67 23:26:44 -1751.357718 0.0018 MDMin: 68 23:26:44 -1751.357727 0.0037 MDMin: 69 23:26:44 -1751.357730 0.0019 MDMin: 70 23:26:44 -1751.357731 0.0019 MDMin: 71 23:26:45 -1751.357733 0.0020 MDMin: 72 23:26:45 -1751.357735 0.0020 MDMin: 73 23:26:45 -1751.357737 0.0020 MDMin: 74 23:26:45 -1751.357740 0.0021 MDMin: 75 23:26:46 -1751.357743 0.0021 MDMin: 76 23:26:46 -1751.357746 0.0022 MDMin: 77 23:26:46 -1751.357749 0.0022 MDMin: 78 23:26:46 -1751.357753 0.0023 MDMin: 79 23:26:47 -1751.357757 0.0024 MDMin: 80 23:26:47 -1751.357761 0.0025 MDMin: 81 23:26:47 -1751.357764 0.0026 MDMin: 82 23:26:47 -1751.357768 0.0027 MDMin: 83 23:26:47 -1751.357773 0.0028 MDMin: 84 23:26:48 -1751.357777 0.0029 MDMin: 85 23:26:48 -1751.357781 0.0031 MDMin: 86 23:26:48 -1751.357785 0.0032 MDMin: 87 23:26:48 -1751.357787 0.0068 MDMin: 88 23:26:49 -1751.357787 0.0056 MDMin: 89 23:26:49 -1751.357787 0.0033 MDMin: 90 23:26:49 -1751.357788 0.0033 MDMin: 91 23:26:49 -1751.357789 0.0034 MDMin: 92 23:26:50 -1751.357789 0.0034 MDMin: 93 23:26:50 -1751.357790 0.0034 MDMin: 94 23:26:50 -1751.357792 0.0035 MDMin: 95 23:26:50 -1751.357793 0.0035 MDMin: 96 23:26:51 -1751.357794 0.0036 MDMin: 97 23:26:51 -1751.357796 0.0037 MDMin: 98 23:26:51 -1751.357797 0.0037 MDMin: 99 23:26:51 -1751.357799 0.0038 MDMin: 100 23:26:52 -1751.357801 0.0039 MDMin: 101 23:26:52 -1751.357803 0.0040 MDMin: 102 23:26:52 -1751.357805 0.0041 MDMin: 103 23:26:52 -1751.357807 0.0042 MDMin: 104 23:26:52 -1751.357809 0.0043 MDMin: 105 23:26:53 -1751.357811 0.0044 MDMin: 106 23:26:53 -1751.357812 0.0048 MDMin: 107 23:26:53 -1751.357813 0.0046 MDMin: 108 23:26:53 -1751.357814 0.0046 MDMin: 109 23:26:54 -1751.357814 0.0047 MDMin: 110 23:26:54 -1751.357815 0.0047 MDMin: 111 23:26:54 -1751.357816 0.0048 MDMin: 112 23:26:54 -1751.357817 0.0048 MDMin: 113 23:26:55 -1751.357818 0.0049 MDMin: 114 23:26:55 -1751.357819 0.0050 MDMin: 115 23:26:55 -1751.357820 0.0050 MDMin: 116 23:26:55 -1751.357822 0.0051 MDMin: 117 23:26:56 -1751.357823 0.0052 MDMin: 118 23:26:56 -1751.357825 0.0053 MDMin: 119 23:26:56 -1751.357826 0.0055 MDMin: 120 23:26:56 -1751.357828 0.0057 MDMin: 121 23:26:57 -1751.357829 0.0058 MDMin: 122 23:26:57 -1751.357829 0.0059 MDMin: 123 23:26:57 -1751.357830 0.0059 MDMin: 124 23:26:57 -1751.357830 0.0060 MDMin: 125 23:26:57 -1751.357831 0.0061 MDMin: 126 23:26:58 -1751.357832 0.0062 MDMin: 127 23:26:58 -1751.357833 0.0063 MDMin: 128 23:26:58 -1751.357834 0.0064 MDMin: 129 23:26:58 -1751.357834 0.0065 MDMin: 130 23:26:59 -1751.357835 0.0066 MDMin: 131 23:26:59 -1751.357837 0.0068 MDMin: 132 23:26:59 -1751.357838 0.0069 MDMin: 133 23:26:59 -1751.357839 0.0070 MDMin: 134 23:27:00 -1751.357839 0.0071 MDMin: 135 23:27:00 -1751.357840 0.0072 MDMin: 136 23:27:00 -1751.357840 0.0072 MDMin: 137 23:27:00 -1751.357841 0.0073 MDMin: 138 23:27:01 -1751.357841 0.0074 MDMin: 139 23:27:01 -1751.357842 0.0074 MDMin: 140 23:27:01 -1751.357842 0.0075 MDMin: 141 23:27:01 -1751.357843 0.0076 MDMin: 142 23:27:01 -1751.357843 0.0076 MDMin: 143 23:27:02 -1751.357844 0.0077 MDMin: 144 23:27:02 -1751.357845 0.0077 MDMin: 145 23:27:02 -1751.357845 0.0078 MDMin: 146 23:27:02 -1751.357846 0.0078 MDMin: 147 23:27:03 -1751.357846 0.0079 MDMin: 148 23:27:03 -1751.357846 0.0079 MDMin: 149 23:27:03 -1751.357846 0.0079 MDMin: 150 23:27:03 -1751.357846 0.0079 MDMin: 151 23:27:04 -1751.357847 0.0079 MDMin: 152 23:27:04 -1751.357847 0.0079 MDMin: 153 23:27:04 -1751.357847 0.0079 MDMin: 154 23:27:04 -1751.357847 0.0079 MDMin: 155 23:27:05 -1751.357847 0.0079 MDMin: 156 23:27:05 -1751.357848 0.0079 MDMin: 157 23:27:05 -1751.357848 0.0078 MDMin: 158 23:27:05 -1751.357848 0.0078 MDMin: 159 23:27:05 -1751.357848 0.0078 MDMin: 160 23:27:06 -1751.357848 0.0078 MDMin: 161 23:27:06 -1751.357848 0.0077 MDMin: 162 23:27:06 -1751.357847 0.0077 MDMin: 163 23:27:06 -1751.357847 0.0077 MDMin: 164 23:27:07 -1751.357847 0.0076 MDMin: 165 23:27:07 -1751.357847 0.0076 MDMin: 166 23:27:07 -1751.357847 0.0075 MDMin: 167 23:27:07 -1751.357846 0.0074 MDMin: 168 23:27:08 -1751.357846 0.0073 MDMin: 169 23:27:08 -1751.357845 0.0072 MDMin: 170 23:27:08 -1751.357845 0.0072 MDMin: 171 23:27:08 -1751.357844 0.0071 MDMin: 172 23:27:08 -1751.357844 0.0071 MDMin: 173 23:27:09 -1751.357844 0.0070 MDMin: 174 23:27:09 -1751.357843 0.0070 MDMin: 175 23:27:09 -1751.357843 0.0069 MDMin: 176 23:27:09 -1751.357842 0.0068 MDMin: 177 23:27:10 -1751.357841 0.0067 MDMin: 178 23:27:10 -1751.357841 0.0066 MDMin: 179 23:27:10 -1751.357840 0.0065 MDMin: 180 23:27:10 -1751.357818 0.0182 MDMin: 181 23:27:11 -1751.357817 0.0182 MDMin: 182 23:27:11 -1751.357814 0.0180 MDMin: 183 23:27:11 -1751.357811 0.0176 MDMin: 184 23:27:11 -1751.357806 0.0172 MDMin: 185 23:27:12 -1751.357800 0.0165 MDMin: 186 23:27:12 -1751.357795 0.0158 MDMin: 187 23:27:12 -1751.357790 0.0149 MDMin: 188 23:27:12 -1751.357786 0.0140 MDMin: 189 23:27:12 -1751.357784 0.0129 MDMin: 190 23:27:13 -1751.357783 0.0119 MDMin: 191 23:27:13 -1751.357785 0.0108 MDMin: 192 23:27:13 -1751.357789 0.0097 MDMin: 193 23:27:13 -1751.357795 0.0086 MDMin: 194 23:27:14 -1751.357805 0.0075 MDMin: 195 23:27:14 -1751.357819 0.0065 MDMin: 196 23:27:14 -1751.357839 0.0056 MDMin: 197 23:27:14 -1751.357848 0.0085 MDMin: 198 23:27:15 -1751.357848 0.0075 MDMin: 199 23:27:15 -1751.357850 0.0052 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1751.356837 Iterations: 17 Function evaluations: 34 Formation Energy: 0.310906223815 Migration Energy: 0.225639529426 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.2249651280095577, 0.31648887235860457] [5, 0.2245124891165915, 0.3124905347154936] [6, 0.22563952942550713, 0.3109062238149818] [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: [0.2249651280095577, 0.2245124891165915] Fitting Results: (array([0.22403759, 0.05936248]), 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: [0.2245124891165915, 0.22563952942550713] Fitting Results: (array([ 0.22718766, -0.33439658]), 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: [0.2249651280095577, 0.2245124891165915, 0.22563952942550713] Fitting Results: (array([ 0.22542303, -0.04076964]), array([5.37815405e-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: [0.31648887235860457, 0.3124905347154936] Fitting Results: (array([0.30829556, 0.52437215]), 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: [0.3124905347154936, 0.3109062238149818] Fitting Results: (array([0.30872997, 0.47007027]), 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: [0.31648887235860457, 0.3124905347154936, 0.3109062238149818] Fitting Results: (array([0.30848662, 0.51056329]), array([1.02282635e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.2271876617179737, 0.0017653853600064974] Vacancy Formation Energy: [0.3087299725780151, 0.0002460582849131018] FIRE Uncertainty: 3.6376517869e-05 [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" 0.2271876617179737 "source-unit" "eV" "source-std-uncert-value" 0.0017653853600064974 } "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" 4.90912222564 "source-unit" "angstrom" } "host-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "host-c" { "source-value" 4.90912222564 "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" 0.3087299725780151 "source-unit" "eV" "source-std-uncert-value" 0.0002460582849131018 } "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" 4.90912222564 "source-unit" "angstrom" } "host-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "host-c" { "source-value" 4.90912222564 "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" -8.120015680938865 "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" 4.90912222564 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.90912222564 "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" ] } } ]