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_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 fcc [4.910130411386494] 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 11:32:21 -516.685163 0.8376 MDMin: 1 11:32:21 -516.739621 0.7624 MDMin: 2 11:32:22 -516.866079 0.5645 MDMin: 3 11:32:22 -516.986468 0.3102 MDMin: 4 11:32:23 -517.051837 0.0827 MDMin: 5 11:32:23 -517.079136 0.0517 MDMin: 6 11:32:23 -517.091995 0.0377 MDMin: 7 11:32:24 -517.097869 0.0516 MDMin: 8 11:32:24 -517.099411 0.0234 MDMin: 9 11:32:24 -517.100220 0.0218 MDMin: 10 11:32:24 -517.101058 0.0193 MDMin: 11 11:32:25 -517.101905 0.0167 MDMin: 12 11:32:25 -517.102728 0.0139 MDMin: 13 11:32:25 -517.103502 0.0113 MDMin: 14 11:32:25 -517.104201 0.0088 MDMin: 15 11:32:25 -517.104786 0.0151 MDMin: 16 11:32:26 -517.105133 0.0230 MDMin: 17 11:32:26 -517.105231 0.0060 MDMin: 18 11:32:26 -517.105360 0.0057 MDMin: 19 11:32:26 -517.105502 0.0053 MDMin: 20 11:32:26 -517.105654 0.0050 MDMin: 21 11:32:26 -517.105813 0.0046 MDMin: 22 11:32:26 -517.105976 0.0041 MDMin: 23 11:32:27 -517.106138 0.0037 MDMin: 24 11:32:27 -517.106297 0.0033 MDMin: 25 11:32:27 -517.106448 0.0029 MDMin: 26 11:32:27 -517.106586 0.0058 MDMin: 27 11:32:27 -517.106692 0.0151 MDMin: 28 11:32:27 -517.106714 0.0023 MDMin: 29 11:32:27 -517.106741 0.0022 MDMin: 30 11:32:28 -517.106772 0.0021 MDMin: 31 11:32:28 -517.106804 0.0020 MDMin: 32 11:32:28 -517.106839 0.0019 MDMin: 33 11:32:28 -517.106874 0.0019 MDMin: 34 11:32:28 -517.106909 0.0018 MDMin: 35 11:32:28 -517.106944 0.0017 MDMin: 36 11:32:29 -517.106977 0.0016 MDMin: 37 11:32:29 -517.107007 0.0031 MDMin: 38 11:32:29 -517.107029 0.0070 MDMin: 39 11:32:29 -517.107034 0.0018 MDMin: 40 11:32:29 -517.107041 0.0018 MDMin: 41 11:32:29 -517.107048 0.0018 MDMin: 42 11:32:29 -517.107055 0.0019 MDMin: 43 11:32:29 -517.107063 0.0019 MDMin: 44 11:32:29 -517.107071 0.0020 MDMin: 45 11:32:29 -517.107078 0.0021 MDMin: 46 11:32:30 -517.107086 0.0022 MDMin: 47 11:32:30 -517.107093 0.0023 MDMin: 48 11:32:30 -517.107099 0.0023 MDMin: 49 11:32:30 -517.107104 0.0024 MDMin: 50 11:32:30 -517.107107 0.0038 MDMin: 51 11:32:30 -517.107108 0.0025 MDMin: 52 11:32:30 -517.107108 0.0025 MDMin: 53 11:32:30 -517.107109 0.0025 MDMin: 54 11:32:30 -517.107110 0.0025 MDMin: 55 11:32:30 -517.107111 0.0026 MDMin: 56 11:32:30 -517.107112 0.0026 MDMin: 57 11:32:30 -517.107113 0.0026 MDMin: 58 11:32:30 -517.107114 0.0026 MDMin: 59 11:32:31 -517.107115 0.0026 MDMin: 60 11:32:31 -517.107115 0.0026 MDMin: 61 11:32:31 -517.107116 0.0026 MDMin: 62 11:32:31 -517.107116 0.0026 MDMin: 63 11:32:31 -517.107117 0.0026 MDMin: 64 11:32:31 -517.107117 0.0025 MDMin: 65 11:32:31 -517.107116 0.0025 MDMin: 66 11:32:31 -517.107116 0.0025 MDMin: 67 11:32:31 -517.107116 0.0024 MDMin: 68 11:32:31 -517.107115 0.0028 MDMin: 69 11:32:31 -517.107115 0.0023 MDMin: 70 11:32:31 -517.107115 0.0023 MDMin: 71 11:32:31 -517.107115 0.0023 MDMin: 72 11:32:31 -517.107114 0.0023 MDMin: 73 11:32:32 -517.107114 0.0022 MDMin: 74 11:32:32 -517.107114 0.0022 MDMin: 75 11:32:32 -517.107114 0.0022 MDMin: 76 11:32:32 -517.107113 0.0021 MDMin: 77 11:32:32 -517.107113 0.0021 MDMin: 78 11:32:32 -517.107113 0.0021 MDMin: 79 11:32:32 -517.107112 0.0020 MDMin: 80 11:32:32 -517.107112 0.0020 MDMin: 81 11:32:32 -517.107112 0.0019 MDMin: 82 11:32:32 -517.107112 0.0020 MDMin: 83 11:32:33 -517.107111 0.0020 MDMin: 84 11:32:33 -517.107111 0.0019 MDMin: 85 11:32:33 -517.107111 0.0019 MDMin: 86 11:32:33 -517.107111 0.0019 MDMin: 87 11:32:33 -517.107111 0.0019 MDMin: 88 11:32:33 -517.107111 0.0019 MDMin: 89 11:32:34 -517.107111 0.0018 MDMin: 90 11:32:34 -517.107111 0.0018 MDMin: 91 11:32:34 -517.107111 0.0018 MDMin: 92 11:32:34 -517.107111 0.0018 MDMin: 93 11:32:34 -517.107111 0.0018 MDMin: 94 11:32:34 -517.107111 0.0018 MDMin: 95 11:32:34 -517.107111 0.0017 MDMin: 96 11:32:34 -517.107111 0.0017 MDMin: 97 11:32:34 -517.107111 0.0017 MDMin: 98 11:32:35 -517.107111 0.0021 MDMin: 99 11:32:35 -517.107111 0.0021 MDMin: 100 11:32:35 -517.107111 0.0017 MDMin: 101 11:32:35 -517.107111 0.0017 MDMin: 102 11:32:35 -517.107111 0.0017 MDMin: 103 11:32:35 -517.107111 0.0017 MDMin: 104 11:32:35 -517.107111 0.0017 MDMin: 105 11:32:36 -517.107111 0.0017 MDMin: 106 11:32:36 -517.107111 0.0016 MDMin: 107 11:32:36 -517.107111 0.0016 MDMin: 108 11:32:36 -517.107111 0.0016 MDMin: 109 11:32:36 -517.107111 0.0016 MDMin: 110 11:32:36 -517.107112 0.0016 MDMin: 111 11:32:36 -517.107112 0.0016 MDMin: 112 11:32:37 -517.107112 0.0016 MDMin: 113 11:32:37 -517.107112 0.0016 MDMin: 114 11:32:37 -517.107112 0.0022 MDMin: 115 11:32:37 -517.107113 0.0016 MDMin: 116 11:32:37 -517.107113 0.0016 MDMin: 117 11:32:37 -517.107113 0.0016 MDMin: 118 11:32:37 -517.107113 0.0016 MDMin: 119 11:32:38 -517.107113 0.0016 MDMin: 120 11:32:38 -517.107113 0.0016 MDMin: 121 11:32:38 -517.107113 0.0016 MDMin: 122 11:32:38 -517.107113 0.0016 MDMin: 123 11:32:38 -517.107114 0.0015 MDMin: 124 11:32:38 -517.107114 0.0015 MDMin: 125 11:32:38 -517.107114 0.0015 MDMin: 126 11:32:38 -517.107114 0.0015 MDMin: 127 11:32:39 -517.107115 0.0015 MDMin: 128 11:32:39 -517.107115 0.0015 MDMin: 129 11:32:39 -517.107115 0.0015 MDMin: 130 11:32:39 -517.107116 0.0026 MDMin: 131 11:32:39 -517.107116 0.0015 MDMin: 132 11:32:39 -517.107116 0.0015 MDMin: 133 11:32:39 -517.107116 0.0015 MDMin: 134 11:32:40 -517.107116 0.0015 MDMin: 135 11:32:40 -517.107116 0.0015 MDMin: 136 11:32:40 -517.107116 0.0015 MDMin: 137 11:32:40 -517.107117 0.0015 MDMin: 138 11:32:40 -517.107117 0.0014 MDMin: 139 11:32:40 -517.107117 0.0014 MDMin: 140 11:32:40 -517.107117 0.0014 MDMin: 141 11:32:40 -517.107118 0.0014 MDMin: 142 11:32:41 -517.107118 0.0015 MDMin: 143 11:32:41 -517.107118 0.0018 MDMin: 144 11:32:41 -517.107119 0.0024 MDMin: 145 11:32:41 -517.107119 0.0015 MDMin: 146 11:32:41 -517.107119 0.0015 MDMin: 147 11:32:41 -517.107119 0.0015 MDMin: 148 11:32:41 -517.107119 0.0015 MDMin: 149 11:32:41 -517.107119 0.0015 MDMin: 150 11:32:42 -517.107119 0.0015 MDMin: 151 11:32:42 -517.107120 0.0015 MDMin: 152 11:32:42 -517.107120 0.0015 MDMin: 153 11:32:42 -517.107120 0.0015 MDMin: 154 11:32:42 -517.107120 0.0015 MDMin: 155 11:32:42 -517.107121 0.0016 MDMin: 156 11:32:43 -517.107121 0.0016 MDMin: 157 11:32:43 -517.107121 0.0016 MDMin: 158 11:32:43 -517.107121 0.0029 MDMin: 159 11:32:43 -517.107121 0.0016 MDMin: 160 11:32:43 -517.107121 0.0016 MDMin: 161 11:32:43 -517.107122 0.0016 MDMin: 162 11:32:43 -517.107122 0.0016 MDMin: 163 11:32:44 -517.107122 0.0016 MDMin: 164 11:32:44 -517.107122 0.0016 MDMin: 165 11:32:44 -517.107122 0.0017 MDMin: 166 11:32:44 -517.107122 0.0017 MDMin: 167 11:32:44 -517.107122 0.0017 MDMin: 168 11:32:44 -517.107123 0.0017 MDMin: 169 11:32:44 -517.107123 0.0017 MDMin: 170 11:32:45 -517.107123 0.0017 MDMin: 171 11:32:45 -517.107123 0.0027 MDMin: 172 11:32:45 -517.107123 0.0018 MDMin: 173 11:32:45 -517.107123 0.0018 MDMin: 174 11:32:45 -517.107123 0.0018 MDMin: 175 11:32:45 -517.107123 0.0018 MDMin: 176 11:32:45 -517.107124 0.0018 MDMin: 177 11:32:45 -517.107124 0.0018 MDMin: 178 11:32:46 -517.107124 0.0018 MDMin: 179 11:32:46 -517.107124 0.0018 MDMin: 180 11:32:46 -517.107124 0.0018 MDMin: 181 11:32:46 -517.107124 0.0018 MDMin: 182 11:32:46 -517.107124 0.0019 MDMin: 183 11:32:46 -517.107124 0.0019 MDMin: 184 11:32:46 -517.107124 0.0026 MDMin: 185 11:32:46 -517.107124 0.0019 MDMin: 186 11:32:46 -517.107124 0.0019 MDMin: 187 11:32:46 -517.107124 0.0019 MDMin: 188 11:32:46 -517.107124 0.0019 MDMin: 189 11:32:46 -517.107124 0.0019 MDMin: 190 11:32:46 -517.107124 0.0020 MDMin: 191 11:32:47 -517.107125 0.0020 MDMin: 192 11:32:47 -517.107125 0.0020 MDMin: 193 11:32:47 -517.107125 0.0020 MDMin: 194 11:32:47 -517.107125 0.0020 MDMin: 195 11:32:47 -517.107125 0.0020 MDMin: 196 11:32:47 -517.107125 0.0020 MDMin: 197 11:32:47 -517.107125 0.0025 MDMin: 198 11:32:47 -517.107125 0.0021 MDMin: 199 11:32:47 -517.107125 0.0021 MDMin: 200 11:32:47 -517.107125 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 517.106954 Iterations: 16 Function evaluations: 32 Formation Energy: 0.3183339129701608 Migration Energy: 0.22451079119230144 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:32:48 -1012.003492 0.8447 MDMin: 1 11:32:48 -1012.058865 0.7681 MDMin: 2 11:32:48 -1012.187157 0.5672 MDMin: 3 11:32:48 -1012.308657 0.3098 MDMin: 4 11:32:48 -1012.374283 0.0837 MDMin: 5 11:32:48 -1012.402176 0.0523 MDMin: 6 11:32:48 -1012.415374 0.0383 MDMin: 7 11:32:49 -1012.421613 0.0516 MDMin: 8 11:32:49 -1012.423325 0.0303 MDMin: 9 11:32:49 -1012.424064 0.0216 MDMin: 10 11:32:49 -1012.424871 0.0195 MDMin: 11 11:32:49 -1012.425705 0.0170 MDMin: 12 11:32:49 -1012.426533 0.0145 MDMin: 13 11:32:49 -1012.427326 0.0119 MDMin: 14 11:32:49 -1012.428062 0.0095 MDMin: 15 11:32:50 -1012.428720 0.0077 MDMin: 16 11:32:50 -1012.429284 0.0089 MDMin: 17 11:32:50 -1012.429696 0.0165 MDMin: 18 11:32:50 -1012.429821 0.0090 MDMin: 19 11:32:50 -1012.429920 0.0047 MDMin: 20 11:32:50 -1012.430027 0.0044 MDMin: 21 11:32:50 -1012.430145 0.0041 MDMin: 22 11:32:50 -1012.430270 0.0038 MDMin: 23 11:32:50 -1012.430400 0.0035 MDMin: 24 11:32:50 -1012.430533 0.0032 MDMin: 25 11:32:50 -1012.430666 0.0029 MDMin: 26 11:32:51 -1012.430798 0.0026 MDMin: 27 11:32:51 -1012.430925 0.0037 MDMin: 28 11:32:51 -1012.431039 0.0081 MDMin: 29 11:32:51 -1012.431108 0.0122 MDMin: 30 11:32:51 -1012.431126 0.0040 MDMin: 31 11:32:51 -1012.431151 0.0019 MDMin: 32 11:32:51 -1012.431180 0.0018 MDMin: 33 11:32:51 -1012.431212 0.0017 MDMin: 34 11:32:51 -1012.431247 0.0017 MDMin: 35 11:32:51 -1012.431284 0.0016 MDMin: 36 11:32:52 -1012.431323 0.0015 MDMin: 37 11:32:52 -1012.431363 0.0014 MDMin: 38 11:32:52 -1012.431404 0.0013 MDMin: 39 11:32:52 -1012.431444 0.0012 MDMin: 40 11:32:52 -1012.431484 0.0012 MDMin: 41 11:32:52 -1012.431523 0.0012 MDMin: 42 11:32:52 -1012.431560 0.0012 MDMin: 43 11:32:52 -1012.431595 0.0016 MDMin: 44 11:32:52 -1012.431625 0.0072 MDMin: 45 11:32:53 -1012.431632 0.0032 MDMin: 46 11:32:53 -1012.431634 0.0020 MDMin: 47 11:32:53 -1012.431636 0.0012 MDMin: 48 11:32:53 -1012.431640 0.0012 MDMin: 49 11:32:53 -1012.431644 0.0012 MDMin: 50 11:32:53 -1012.431649 0.0012 MDMin: 51 11:32:53 -1012.431655 0.0012 MDMin: 52 11:32:53 -1012.431661 0.0012 MDMin: 53 11:32:54 -1012.431667 0.0012 MDMin: 54 11:32:54 -1012.431674 0.0013 MDMin: 55 11:32:54 -1012.431682 0.0013 MDMin: 56 11:32:54 -1012.431689 0.0014 MDMin: 57 11:32:54 -1012.431697 0.0014 MDMin: 58 11:32:54 -1012.431705 0.0015 MDMin: 59 11:32:54 -1012.431713 0.0015 MDMin: 60 11:32:54 -1012.431720 0.0016 MDMin: 61 11:32:54 -1012.431728 0.0017 MDMin: 62 11:32:55 -1012.431736 0.0018 MDMin: 63 11:32:55 -1012.431743 0.0019 MDMin: 64 11:32:55 -1012.431748 0.0056 MDMin: 65 11:32:55 -1012.431748 0.0051 MDMin: 66 11:32:55 -1012.431748 0.0037 MDMin: 67 11:32:55 -1012.431749 0.0020 MDMin: 68 11:32:55 -1012.431750 0.0021 MDMin: 69 11:32:55 -1012.431751 0.0021 MDMin: 70 11:32:55 -1012.431752 0.0021 MDMin: 71 11:32:55 -1012.431754 0.0022 MDMin: 72 11:32:56 -1012.431755 0.0022 MDMin: 73 11:32:56 -1012.431757 0.0023 MDMin: 74 11:32:56 -1012.431759 0.0023 MDMin: 75 11:32:56 -1012.431761 0.0024 MDMin: 76 11:32:56 -1012.431763 0.0025 MDMin: 77 11:32:56 -1012.431765 0.0026 MDMin: 78 11:32:56 -1012.431768 0.0027 MDMin: 79 11:32:56 -1012.431770 0.0028 MDMin: 80 11:32:56 -1012.431772 0.0030 MDMin: 81 11:32:57 -1012.431775 0.0031 MDMin: 82 11:32:57 -1012.431776 0.0032 MDMin: 83 11:32:57 -1012.431777 0.0032 MDMin: 84 11:32:57 -1012.431777 0.0033 MDMin: 85 11:32:57 -1012.431778 0.0034 MDMin: 86 11:32:57 -1012.431779 0.0034 MDMin: 87 11:32:57 -1012.431780 0.0035 MDMin: 88 11:32:57 -1012.431781 0.0036 MDMin: 89 11:32:57 -1012.431782 0.0037 MDMin: 90 11:32:57 -1012.431784 0.0038 MDMin: 91 11:32:57 -1012.431785 0.0039 MDMin: 92 11:32:57 -1012.431786 0.0040 MDMin: 93 11:32:57 -1012.431788 0.0041 MDMin: 94 11:32:58 -1012.431789 0.0042 MDMin: 95 11:32:58 -1012.431791 0.0044 MDMin: 96 11:32:58 -1012.431793 0.0045 MDMin: 97 11:32:58 -1012.431794 0.0047 MDMin: 98 11:32:58 -1012.431796 0.0048 MDMin: 99 11:32:58 -1012.431797 0.0049 MDMin: 100 11:32:58 -1012.431798 0.0050 MDMin: 101 11:32:58 -1012.431799 0.0050 MDMin: 102 11:32:58 -1012.431799 0.0051 MDMin: 103 11:32:59 -1012.431800 0.0051 MDMin: 104 11:32:59 -1012.431801 0.0052 MDMin: 105 11:32:59 -1012.431802 0.0053 MDMin: 106 11:32:59 -1012.431803 0.0054 MDMin: 107 11:32:59 -1012.431804 0.0055 MDMin: 108 11:32:59 -1012.431805 0.0056 MDMin: 109 11:33:00 -1012.431807 0.0057 MDMin: 110 11:33:00 -1012.431808 0.0058 MDMin: 111 11:33:00 -1012.431809 0.0059 MDMin: 112 11:33:00 -1012.431810 0.0059 MDMin: 113 11:33:00 -1012.431811 0.0060 MDMin: 114 11:33:00 -1012.431812 0.0060 MDMin: 115 11:33:00 -1012.431812 0.0061 MDMin: 116 11:33:00 -1012.431813 0.0062 MDMin: 117 11:33:01 -1012.431814 0.0063 MDMin: 118 11:33:01 -1012.431815 0.0064 MDMin: 119 11:33:01 -1012.431816 0.0065 MDMin: 120 11:33:01 -1012.431817 0.0067 MDMin: 121 11:33:01 -1012.431818 0.0068 MDMin: 122 11:33:01 -1012.431819 0.0069 MDMin: 123 11:33:01 -1012.431820 0.0071 MDMin: 124 11:33:01 -1012.431821 0.0072 MDMin: 125 11:33:01 -1012.431822 0.0072 MDMin: 126 11:33:01 -1012.431822 0.0073 MDMin: 127 11:33:01 -1012.431823 0.0073 MDMin: 128 11:33:01 -1012.431823 0.0074 MDMin: 129 11:33:02 -1012.431824 0.0075 MDMin: 130 11:33:02 -1012.431825 0.0076 MDMin: 131 11:33:02 -1012.431826 0.0076 MDMin: 132 11:33:02 -1012.431826 0.0077 MDMin: 133 11:33:02 -1012.431827 0.0078 MDMin: 134 11:33:02 -1012.431828 0.0079 MDMin: 135 11:33:02 -1012.431829 0.0079 MDMin: 136 11:33:02 -1012.431829 0.0080 MDMin: 137 11:33:02 -1012.431830 0.0080 MDMin: 138 11:33:02 -1012.431830 0.0080 MDMin: 139 11:33:02 -1012.431831 0.0080 MDMin: 140 11:33:02 -1012.431831 0.0080 MDMin: 141 11:33:03 -1012.431831 0.0081 MDMin: 142 11:33:03 -1012.431832 0.0081 MDMin: 143 11:33:03 -1012.431832 0.0081 MDMin: 144 11:33:03 -1012.431833 0.0081 MDMin: 145 11:33:03 -1012.431833 0.0081 MDMin: 146 11:33:03 -1012.431834 0.0081 MDMin: 147 11:33:03 -1012.431834 0.0081 MDMin: 148 11:33:03 -1012.431834 0.0080 MDMin: 149 11:33:03 -1012.431834 0.0080 MDMin: 150 11:33:03 -1012.431834 0.0080 MDMin: 151 11:33:03 -1012.431835 0.0080 MDMin: 152 11:33:03 -1012.431835 0.0079 MDMin: 153 11:33:04 -1012.431835 0.0079 MDMin: 154 11:33:04 -1012.431835 0.0078 MDMin: 155 11:33:04 -1012.431835 0.0078 MDMin: 156 11:33:04 -1012.431835 0.0077 MDMin: 157 11:33:04 -1012.431835 0.0076 MDMin: 158 11:33:04 -1012.431835 0.0076 MDMin: 159 11:33:04 -1012.431835 0.0075 MDMin: 160 11:33:04 -1012.431834 0.0075 MDMin: 161 11:33:05 -1012.431834 0.0074 MDMin: 162 11:33:05 -1012.431834 0.0074 MDMin: 163 11:33:05 -1012.431834 0.0073 MDMin: 164 11:33:05 -1012.431834 0.0072 MDMin: 165 11:33:05 -1012.431833 0.0072 MDMin: 166 11:33:05 -1012.431833 0.0071 MDMin: 167 11:33:05 -1012.431832 0.0070 MDMin: 168 11:33:05 -1012.431831 0.0069 MDMin: 169 11:33:05 -1012.431830 0.0068 MDMin: 170 11:33:05 -1012.431830 0.0067 MDMin: 171 11:33:05 -1012.431830 0.0067 MDMin: 172 11:33:05 -1012.431829 0.0066 MDMin: 173 11:33:06 -1012.431829 0.0065 MDMin: 174 11:33:06 -1012.431828 0.0065 MDMin: 175 11:33:06 -1012.431827 0.0064 MDMin: 176 11:33:06 -1012.431799 0.0180 MDMin: 177 11:33:06 -1012.431798 0.0179 MDMin: 178 11:33:06 -1012.431796 0.0177 MDMin: 179 11:33:06 -1012.431792 0.0174 MDMin: 180 11:33:06 -1012.431787 0.0169 MDMin: 181 11:33:07 -1012.431781 0.0163 MDMin: 182 11:33:07 -1012.431775 0.0156 MDMin: 183 11:33:07 -1012.431770 0.0148 MDMin: 184 11:33:07 -1012.431766 0.0138 MDMin: 185 11:33:07 -1012.431763 0.0128 MDMin: 186 11:33:07 -1012.431763 0.0118 MDMin: 187 11:33:07 -1012.431764 0.0107 MDMin: 188 11:33:07 -1012.431767 0.0097 MDMin: 189 11:33:08 -1012.431773 0.0086 MDMin: 190 11:33:08 -1012.431782 0.0075 MDMin: 191 11:33:08 -1012.431796 0.0065 MDMin: 192 11:33:08 -1012.431815 0.0056 MDMin: 193 11:33:08 -1012.431842 0.0051 MDMin: 194 11:33:08 -1012.431855 0.0104 MDMin: 195 11:33:08 -1012.431856 0.0092 MDMin: 196 11:33:08 -1012.431857 0.0059 MDMin: 197 11:33:08 -1012.431860 0.0044 MDMin: 198 11:33:08 -1012.431866 0.0043 MDMin: 199 11:33:08 -1012.431872 0.0041 MDMin: 200 11:33:09 -1012.431880 0.0040 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1012.430878 Iterations: 17 Function evaluations: 34 Formation Energy: 0.3136776816040765 Migration Energy: 0.22505031804234932 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:33:09 -1750.926008 0.8428 MDMin: 1 11:33:09 -1750.981121 0.7665 MDMin: 2 11:33:10 -1751.108814 0.5659 MDMin: 3 11:33:10 -1751.229720 0.3088 MDMin: 4 11:33:10 -1751.295002 0.0836 MDMin: 5 11:33:10 -1751.322926 0.0527 MDMin: 6 11:33:10 -1751.336180 0.0386 MDMin: 7 11:33:11 -1751.342494 0.0515 MDMin: 8 11:33:11 -1751.344236 0.0316 MDMin: 9 11:33:11 -1751.344959 0.0216 MDMin: 10 11:33:11 -1751.345760 0.0196 MDMin: 11 11:33:11 -1751.346593 0.0172 MDMin: 12 11:33:11 -1751.347426 0.0147 MDMin: 13 11:33:12 -1751.348230 0.0121 MDMin: 14 11:33:12 -1751.348976 0.0097 MDMin: 15 11:33:12 -1751.349648 0.0078 MDMin: 16 11:33:12 -1751.350242 0.0066 MDMin: 17 11:33:12 -1751.350726 0.0177 MDMin: 18 11:33:12 -1751.350950 0.0277 MDMin: 19 11:33:13 -1751.350980 0.0176 MDMin: 20 11:33:13 -1751.351031 0.0066 MDMin: 21 11:33:13 -1751.351102 0.0043 MDMin: 22 11:33:13 -1751.351187 0.0042 MDMin: 23 11:33:13 -1751.351283 0.0039 MDMin: 24 11:33:13 -1751.351388 0.0037 MDMin: 25 11:33:13 -1751.351500 0.0034 MDMin: 26 11:33:13 -1751.351616 0.0032 MDMin: 27 11:33:13 -1751.351736 0.0029 MDMin: 28 11:33:14 -1751.351857 0.0026 MDMin: 29 11:33:14 -1751.351978 0.0024 MDMin: 30 11:33:14 -1751.352096 0.0021 MDMin: 31 11:33:14 -1751.352211 0.0019 MDMin: 32 11:33:14 -1751.352320 0.0042 MDMin: 33 11:33:14 -1751.352410 0.0117 MDMin: 34 11:33:14 -1751.352435 0.0038 MDMin: 35 11:33:14 -1751.352452 0.0015 MDMin: 36 11:33:15 -1751.352473 0.0014 MDMin: 37 11:33:15 -1751.352495 0.0014 MDMin: 38 11:33:15 -1751.352521 0.0013 MDMin: 39 11:33:15 -1751.352548 0.0013 MDMin: 40 11:33:16 -1751.352578 0.0012 MDMin: 41 11:33:16 -1751.352608 0.0012 MDMin: 42 11:33:16 -1751.352640 0.0011 MDMin: 43 11:33:16 -1751.352673 0.0011 MDMin: 44 11:33:16 -1751.352706 0.0011 MDMin: 45 11:33:16 -1751.352739 0.0011 MDMin: 46 11:33:17 -1751.352772 0.0011 MDMin: 47 11:33:17 -1751.352805 0.0012 MDMin: 48 11:33:17 -1751.352836 0.0016 MDMin: 49 11:33:17 -1751.352864 0.0060 MDMin: 50 11:33:17 -1751.352874 0.0052 MDMin: 51 11:33:17 -1751.352875 0.0043 MDMin: 52 11:33:17 -1751.352876 0.0027 MDMin: 53 11:33:17 -1751.352879 0.0013 MDMin: 54 11:33:17 -1751.352883 0.0013 MDMin: 55 11:33:18 -1751.352888 0.0013 MDMin: 56 11:33:18 -1751.352894 0.0013 MDMin: 57 11:33:18 -1751.352900 0.0013 MDMin: 58 11:33:18 -1751.352907 0.0013 MDMin: 59 11:33:18 -1751.352914 0.0014 MDMin: 60 11:33:18 -1751.352922 0.0014 MDMin: 61 11:33:18 -1751.352931 0.0014 MDMin: 62 11:33:18 -1751.352940 0.0015 MDMin: 63 11:33:18 -1751.352949 0.0015 MDMin: 64 11:33:18 -1751.352958 0.0016 MDMin: 65 11:33:19 -1751.352967 0.0016 MDMin: 66 11:33:19 -1751.352977 0.0017 MDMin: 67 11:33:19 -1751.352986 0.0018 MDMin: 68 11:33:19 -1751.352995 0.0019 MDMin: 69 11:33:19 -1751.353004 0.0029 MDMin: 70 11:33:19 -1751.353008 0.0044 MDMin: 71 11:33:19 -1751.353008 0.0040 MDMin: 72 11:33:19 -1751.353009 0.0028 MDMin: 73 11:33:20 -1751.353010 0.0021 MDMin: 74 11:33:20 -1751.353011 0.0021 MDMin: 75 11:33:20 -1751.353012 0.0021 MDMin: 76 11:33:20 -1751.353014 0.0021 MDMin: 77 11:33:20 -1751.353016 0.0022 MDMin: 78 11:33:20 -1751.353018 0.0022 MDMin: 79 11:33:20 -1751.353021 0.0023 MDMin: 80 11:33:20 -1751.353023 0.0023 MDMin: 81 11:33:20 -1751.353026 0.0024 MDMin: 82 11:33:20 -1751.353029 0.0024 MDMin: 83 11:33:21 -1751.353032 0.0025 MDMin: 84 11:33:21 -1751.353035 0.0026 MDMin: 85 11:33:21 -1751.353039 0.0027 MDMin: 86 11:33:21 -1751.353042 0.0028 MDMin: 87 11:33:21 -1751.353045 0.0029 MDMin: 88 11:33:21 -1751.353049 0.0030 MDMin: 89 11:33:22 -1751.353051 0.0056 MDMin: 90 11:33:22 -1751.353051 0.0032 MDMin: 91 11:33:22 -1751.353052 0.0032 MDMin: 92 11:33:22 -1751.353053 0.0032 MDMin: 93 11:33:22 -1751.353054 0.0033 MDMin: 94 11:33:22 -1751.353055 0.0033 MDMin: 95 11:33:22 -1751.353056 0.0034 MDMin: 96 11:33:23 -1751.353058 0.0034 MDMin: 97 11:33:23 -1751.353059 0.0035 MDMin: 98 11:33:23 -1751.353061 0.0035 MDMin: 99 11:33:23 -1751.353062 0.0036 MDMin: 100 11:33:23 -1751.353064 0.0037 MDMin: 101 11:33:23 -1751.353065 0.0038 MDMin: 102 11:33:23 -1751.353067 0.0039 MDMin: 103 11:33:23 -1751.353069 0.0040 MDMin: 104 11:33:24 -1751.353070 0.0041 MDMin: 105 11:33:24 -1751.353072 0.0042 MDMin: 106 11:33:24 -1751.353072 0.0042 MDMin: 107 11:33:24 -1751.353073 0.0043 MDMin: 108 11:33:24 -1751.353074 0.0043 MDMin: 109 11:33:24 -1751.353075 0.0044 MDMin: 110 11:33:24 -1751.353075 0.0044 MDMin: 111 11:33:24 -1751.353076 0.0045 MDMin: 112 11:33:24 -1751.353077 0.0045 MDMin: 113 11:33:25 -1751.353078 0.0046 MDMin: 114 11:33:25 -1751.353080 0.0047 MDMin: 115 11:33:25 -1751.353081 0.0048 MDMin: 116 11:33:25 -1751.353082 0.0049 MDMin: 117 11:33:25 -1751.353083 0.0050 MDMin: 118 11:33:25 -1751.353085 0.0051 MDMin: 119 11:33:25 -1751.353085 0.0052 MDMin: 120 11:33:25 -1751.353086 0.0052 MDMin: 121 11:33:25 -1751.353086 0.0053 MDMin: 122 11:33:26 -1751.353087 0.0053 MDMin: 123 11:33:26 -1751.353088 0.0054 MDMin: 124 11:33:26 -1751.353088 0.0055 MDMin: 125 11:33:26 -1751.353089 0.0056 MDMin: 126 11:33:26 -1751.353090 0.0057 MDMin: 127 11:33:26 -1751.353091 0.0059 MDMin: 128 11:33:26 -1751.353092 0.0060 MDMin: 129 11:33:26 -1751.353093 0.0062 MDMin: 130 11:33:27 -1751.353094 0.0063 MDMin: 131 11:33:27 -1751.353095 0.0064 MDMin: 132 11:33:27 -1751.353095 0.0065 MDMin: 133 11:33:27 -1751.353096 0.0066 MDMin: 134 11:33:27 -1751.353096 0.0066 MDMin: 135 11:33:27 -1751.353097 0.0067 MDMin: 136 11:33:27 -1751.353097 0.0068 MDMin: 137 11:33:28 -1751.353098 0.0069 MDMin: 138 11:33:28 -1751.353098 0.0070 MDMin: 139 11:33:28 -1751.353099 0.0071 MDMin: 140 11:33:28 -1751.353100 0.0072 MDMin: 141 11:33:28 -1751.353100 0.0073 MDMin: 142 11:33:28 -1751.353101 0.0074 MDMin: 143 11:33:28 -1751.353102 0.0075 MDMin: 144 11:33:28 -1751.353102 0.0075 MDMin: 145 11:33:29 -1751.353102 0.0075 MDMin: 146 11:33:29 -1751.353102 0.0076 MDMin: 147 11:33:29 -1751.353103 0.0076 MDMin: 148 11:33:29 -1751.353103 0.0077 MDMin: 149 11:33:29 -1751.353103 0.0077 MDMin: 150 11:33:29 -1751.353104 0.0077 MDMin: 151 11:33:29 -1751.353104 0.0078 MDMin: 152 11:33:29 -1751.353105 0.0078 MDMin: 153 11:33:30 -1751.353105 0.0078 MDMin: 154 11:33:30 -1751.353105 0.0079 MDMin: 155 11:33:30 -1751.353105 0.0079 MDMin: 156 11:33:30 -1751.353105 0.0079 MDMin: 157 11:33:30 -1751.353106 0.0079 MDMin: 158 11:33:30 -1751.353106 0.0079 MDMin: 159 11:33:30 -1751.353106 0.0078 MDMin: 160 11:33:30 -1751.353106 0.0078 MDMin: 161 11:33:30 -1751.353106 0.0078 MDMin: 162 11:33:30 -1751.353106 0.0078 MDMin: 163 11:33:30 -1751.353106 0.0078 MDMin: 164 11:33:30 -1751.353106 0.0077 MDMin: 165 11:33:31 -1751.353106 0.0077 MDMin: 166 11:33:31 -1751.353106 0.0076 MDMin: 167 11:33:31 -1751.353106 0.0076 MDMin: 168 11:33:31 -1751.353106 0.0076 MDMin: 169 11:33:31 -1751.353105 0.0075 MDMin: 170 11:33:31 -1751.353105 0.0075 MDMin: 171 11:33:31 -1751.353105 0.0074 MDMin: 172 11:33:31 -1751.353105 0.0074 MDMin: 173 11:33:31 -1751.353105 0.0073 MDMin: 174 11:33:31 -1751.353104 0.0072 MDMin: 175 11:33:31 -1751.353104 0.0072 MDMin: 176 11:33:31 -1751.353103 0.0071 MDMin: 177 11:33:32 -1751.353103 0.0070 MDMin: 178 11:33:32 -1751.353102 0.0069 MDMin: 179 11:33:32 -1751.353102 0.0069 MDMin: 180 11:33:32 -1751.353102 0.0068 MDMin: 181 11:33:32 -1751.353101 0.0068 MDMin: 182 11:33:32 -1751.353101 0.0067 MDMin: 183 11:33:32 -1751.353100 0.0066 MDMin: 184 11:33:32 -1751.353099 0.0065 MDMin: 185 11:33:32 -1751.353099 0.0064 MDMin: 186 11:33:33 -1751.353067 0.0183 MDMin: 187 11:33:33 -1751.353067 0.0182 MDMin: 188 11:33:33 -1751.353065 0.0180 MDMin: 189 11:33:33 -1751.353062 0.0177 MDMin: 190 11:33:33 -1751.353059 0.0172 MDMin: 191 11:33:33 -1751.353055 0.0166 MDMin: 192 11:33:34 -1751.353052 0.0158 MDMin: 193 11:33:34 -1751.353049 0.0149 MDMin: 194 11:33:34 -1751.353048 0.0140 MDMin: 195 11:33:34 -1751.353047 0.0130 MDMin: 196 11:33:34 -1751.353049 0.0119 MDMin: 197 11:33:34 -1751.353051 0.0108 MDMin: 198 11:33:35 -1751.353056 0.0097 MDMin: 199 11:33:35 -1751.353061 0.0086 MDMin: 200 11:33:35 -1751.353070 0.0075 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1751.352062 Iterations: 17 Function evaluations: 34 Formation Energy: 0.31183141196493125 Migration Energy: 0.22542453705705157 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.22451079119230144, 0.3183339129701608] [5, 0.22505031804234932, 0.3136776816040765] [6, 0.22542453705705157, 0.31183141196493125] [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: [0.22451079119230144, 0.22505031804234932] Fitting Results: (array([ 0.22561638, -0.07075762]), 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: [0.22505031804234932, 0.22542453705705157] Fitting Results: (array([ 0.22593857, -0.11103202]), 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: [0.22451079119230144, 0.22505031804234932, 0.22542453705705157] Fitting Results: (array([ 0.22575808, -0.08099932]), array([5.62639475e-09]), 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: [0.3183339129701608, 0.3136776816040765] Fitting Results: (array([0.30879246, 0.61065329]), 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: [0.3136776816040765, 0.31183141196493125] Fitting Results: (array([0.30929533, 0.54779429]), 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: [0.3183339129701608, 0.3136776816040765, 0.31183141196493125] Fitting Results: (array([0.30901362, 0.59466838]), array([1.37058869e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.2259385741651591, 0.0001804901826692462] Vacancy Formation Energy: [0.30929532729577586, 0.00028170337935629064] 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" 0.2259385741651591 "source-unit" "eV" "source-std-uncert-value" 0.0001804901826692462 } "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" 4.910130411386494 "source-unit" "angstrom" } "host-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "host-c" { "source-value" 4.910130411386494 "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" 0.30929532729577586 "source-unit" "eV" "source-std-uncert-value" 0.00028170337935629064 } "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" 4.910130411386494 "source-unit" "angstrom" } "host-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "host-c" { "source-value" 4.910130411386494 "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" -8.119996838992044 "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" 4.910130411386494 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.910130411386494 "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" ] } } ]