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: Al EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 fcc [4.210700303316116] 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 16:40:09 -949.214170 0.9906 MDMin: 1 16:40:10 -949.288413 0.8658 MDMin: 2 16:40:10 -949.443419 0.5595 MDMin: 3 16:40:11 -949.559013 0.2159 MDMin: 4 16:40:11 -949.601463 0.0683 MDMin: 5 16:40:12 -949.610966 0.0531 MDMin: 6 16:40:12 -949.614171 0.0233 MDMin: 7 16:40:12 -949.615741 0.0166 MDMin: 8 16:40:12 -949.616818 0.0107 MDMin: 9 16:40:12 -949.617575 0.0110 MDMin: 10 16:40:13 -949.618027 0.0087 MDMin: 11 16:40:13 -949.618278 0.0080 MDMin: 12 16:40:13 -949.618419 0.0054 MDMin: 13 16:40:14 -949.618538 0.0050 MDMin: 14 16:40:14 -949.618656 0.0044 MDMin: 15 16:40:14 -949.618770 0.0038 MDMin: 16 16:40:14 -949.618874 0.0031 MDMin: 17 16:40:14 -949.618964 0.0026 MDMin: 18 16:40:14 -949.619028 0.0023 MDMin: 19 16:40:15 -949.619055 0.0026 MDMin: 20 16:40:15 -949.619057 0.0024 MDMin: 21 16:40:16 -949.619063 0.0020 MDMin: 22 16:40:16 -949.619071 0.0017 MDMin: 23 16:40:17 -949.619080 0.0016 MDMin: 24 16:40:17 -949.619091 0.0015 MDMin: 25 16:40:18 -949.619102 0.0014 MDMin: 26 16:40:18 -949.619115 0.0013 MDMin: 27 16:40:19 -949.619128 0.0012 MDMin: 28 16:40:20 -949.619140 0.0011 MDMin: 29 16:40:21 -949.619153 0.0010 MDMin: 30 16:40:21 -949.619165 0.0010 MDMin: 31 16:40:22 -949.619176 0.0011 MDMin: 32 16:40:22 -949.619183 0.0016 MDMin: 33 16:40:23 -949.619183 0.0014 MDMin: 34 16:40:24 -949.619183 0.0012 MDMin: 35 16:40:25 -949.619185 0.0012 MDMin: 36 16:40:25 -949.619186 0.0012 MDMin: 37 16:40:26 -949.619188 0.0013 MDMin: 38 16:40:26 -949.619191 0.0013 MDMin: 39 16:40:26 -949.619193 0.0013 MDMin: 40 16:40:26 -949.619196 0.0013 MDMin: 41 16:40:27 -949.619199 0.0014 MDMin: 42 16:40:27 -949.619202 0.0014 MDMin: 43 16:40:28 -949.619205 0.0014 MDMin: 44 16:40:29 -949.619208 0.0015 MDMin: 45 16:40:29 -949.619209 0.0015 MDMin: 46 16:40:30 -949.619210 0.0015 MDMin: 47 16:40:31 -949.619210 0.0015 MDMin: 48 16:40:31 -949.619211 0.0015 MDMin: 49 16:40:32 -949.619212 0.0016 MDMin: 50 16:40:33 -949.619214 0.0016 MDMin: 51 16:40:33 -949.619215 0.0016 MDMin: 52 16:40:34 -949.619216 0.0016 MDMin: 53 16:40:34 -949.619218 0.0017 MDMin: 54 16:40:34 -949.619219 0.0017 MDMin: 55 16:40:35 -949.619221 0.0018 MDMin: 56 16:40:36 -949.619222 0.0018 MDMin: 57 16:40:36 -949.619223 0.0019 MDMin: 58 16:40:37 -949.619224 0.0019 MDMin: 59 16:40:38 -949.619224 0.0019 MDMin: 60 16:40:38 -949.619224 0.0020 MDMin: 61 16:40:39 -949.619225 0.0020 MDMin: 62 16:40:40 -949.619225 0.0020 MDMin: 63 16:40:41 -949.619226 0.0020 MDMin: 64 16:40:41 -949.619226 0.0021 MDMin: 65 16:40:42 -949.619227 0.0021 MDMin: 66 16:40:44 -949.619228 0.0022 MDMin: 67 16:40:44 -949.619228 0.0022 MDMin: 68 16:40:45 -949.619229 0.0023 MDMin: 69 16:40:46 -949.619230 0.0024 MDMin: 70 16:40:47 -949.619230 0.0025 MDMin: 71 16:40:48 -949.619231 0.0027 MDMin: 72 16:40:49 -949.619231 0.0028 MDMin: 73 16:40:50 -949.619232 0.0029 MDMin: 74 16:40:51 -949.619232 0.0029 MDMin: 75 16:40:52 -949.619232 0.0030 MDMin: 76 16:40:52 -949.619232 0.0030 MDMin: 77 16:40:53 -949.619232 0.0031 MDMin: 78 16:40:54 -949.619232 0.0032 MDMin: 79 16:40:55 -949.619233 0.0033 MDMin: 80 16:40:56 -949.619233 0.0034 MDMin: 81 16:40:57 -949.619233 0.0036 MDMin: 82 16:40:57 -949.619233 0.0037 MDMin: 83 16:40:58 -949.619233 0.0039 MDMin: 84 16:40:58 -949.619233 0.0040 MDMin: 85 16:40:59 -949.619233 0.0042 MDMin: 86 16:40:59 -949.619233 0.0045 MDMin: 87 16:41:00 -949.619233 0.0073 MDMin: 88 16:41:00 -949.619233 0.0047 MDMin: 89 16:41:01 -949.619233 0.0048 MDMin: 90 16:41:02 -949.619233 0.0049 MDMin: 91 16:41:04 -949.619233 0.0050 MDMin: 92 16:41:05 -949.619233 0.0051 MDMin: 93 16:41:06 -949.619232 0.0053 MDMin: 94 16:41:06 -949.619232 0.0054 MDMin: 95 16:41:07 -949.619232 0.0056 MDMin: 96 16:41:08 -949.619232 0.0059 MDMin: 97 16:41:09 -949.619231 0.0061 MDMin: 98 16:41:10 -949.619231 0.0064 MDMin: 99 16:41:11 -949.619230 0.0067 MDMin: 100 16:41:12 -949.619230 0.0068 MDMin: 101 16:41:13 -949.619230 0.0069 MDMin: 102 16:41:15 -949.619230 0.0071 MDMin: 103 16:41:15 -949.619229 0.0073 MDMin: 104 16:41:17 -949.619229 0.0075 MDMin: 105 16:41:17 -949.619229 0.0077 MDMin: 106 16:41:20 -949.619228 0.0080 MDMin: 107 16:41:20 -949.619228 0.0084 MDMin: 108 16:41:21 -949.619227 0.0088 MDMin: 109 16:41:22 -949.619226 0.0092 MDMin: 110 16:41:23 -949.619226 0.0096 MDMin: 111 16:41:24 -949.619225 0.0098 MDMin: 112 16:41:25 -949.619225 0.0101 MDMin: 113 16:41:26 -949.619225 0.0103 MDMin: 114 16:41:26 -949.619224 0.0106 MDMin: 115 16:41:27 -949.619223 0.0110 MDMin: 116 16:41:28 -949.619223 0.0115 MDMin: 117 16:41:30 -949.619222 0.0120 MDMin: 118 16:41:31 -949.619221 0.0125 MDMin: 119 16:41:31 -949.619220 0.0132 MDMin: 120 16:41:32 -949.619220 0.0137 MDMin: 121 16:41:33 -949.619219 0.0142 MDMin: 122 16:41:34 -949.619219 0.0145 MDMin: 123 16:41:35 -949.619218 0.0149 MDMin: 124 16:41:35 -949.619217 0.0153 MDMin: 125 16:41:36 -949.619217 0.0158 MDMin: 126 16:41:37 -949.619216 0.0164 MDMin: 127 16:41:39 -949.619215 0.0171 MDMin: 128 16:41:40 -949.619214 0.0177 MDMin: 129 16:41:41 -949.619213 0.0184 MDMin: 130 16:41:42 -949.619212 0.0190 MDMin: 131 16:41:43 -949.619212 0.0194 MDMin: 132 16:41:44 -949.619211 0.0197 MDMin: 133 16:41:45 -949.619210 0.0201 MDMin: 134 16:41:46 -949.619210 0.0204 MDMin: 135 16:41:47 -949.619209 0.0208 MDMin: 136 16:41:48 -949.619208 0.0212 MDMin: 137 16:41:49 -949.619207 0.0215 MDMin: 138 16:41:50 -949.619206 0.0218 MDMin: 139 16:41:51 -949.619205 0.0219 MDMin: 140 16:41:52 -949.619195 0.0234 MDMin: 141 16:41:53 -949.619193 0.0233 MDMin: 142 16:41:54 -949.619189 0.0229 MDMin: 143 16:41:54 -949.619182 0.0223 MDMin: 144 16:41:55 -949.619173 0.0214 MDMin: 145 16:41:57 -949.619162 0.0203 MDMin: 146 16:41:57 -949.619150 0.0189 MDMin: 147 16:41:58 -949.619139 0.0173 MDMin: 148 16:41:59 -949.619127 0.0156 MDMin: 149 16:42:00 -949.619117 0.0138 MDMin: 150 16:42:00 -949.619109 0.0119 MDMin: 151 16:42:01 -949.619103 0.0102 MDMin: 152 16:42:02 -949.619098 0.0085 MDMin: 153 16:42:03 -949.619095 0.0175 MDMin: 154 16:42:04 -949.619095 0.0139 MDMin: 155 16:42:04 -949.619095 0.0115 MDMin: 156 16:42:05 -949.619095 0.0085 MDMin: 157 16:42:05 -949.619095 0.0078 MDMin: 158 16:42:07 -949.619095 0.0078 MDMin: 159 16:42:08 -949.619094 0.0079 MDMin: 160 16:42:09 -949.619094 0.0079 MDMin: 161 16:42:09 -949.619094 0.0079 MDMin: 162 16:42:10 -949.619095 0.0079 MDMin: 163 16:42:10 -949.619095 0.0079 MDMin: 164 16:42:11 -949.619095 0.0079 MDMin: 165 16:42:11 -949.619096 0.0078 MDMin: 166 16:42:11 -949.619097 0.0084 MDMin: 167 16:42:11 -949.619098 0.0091 MDMin: 168 16:42:12 -949.619099 0.0108 MDMin: 169 16:42:12 -949.619100 0.0169 MDMin: 170 16:42:12 -949.619101 0.0106 MDMin: 171 16:42:13 -949.619101 0.0107 MDMin: 172 16:42:13 -949.619102 0.0109 MDMin: 173 16:42:13 -949.619102 0.0112 MDMin: 174 16:42:13 -949.619103 0.0116 MDMin: 175 16:42:14 -949.619104 0.0120 MDMin: 176 16:42:14 -949.619105 0.0124 MDMin: 177 16:42:14 -949.619107 0.0129 MDMin: 178 16:42:14 -949.619108 0.0135 MDMin: 179 16:42:14 -949.619110 0.0141 MDMin: 180 16:42:14 -949.619111 0.0151 MDMin: 181 16:42:15 -949.619112 0.0151 MDMin: 182 16:42:15 -949.619113 0.0148 MDMin: 183 16:42:15 -949.619114 0.0150 MDMin: 184 16:42:15 -949.619115 0.0152 MDMin: 185 16:42:16 -949.619116 0.0155 MDMin: 186 16:42:16 -949.619117 0.0157 MDMin: 187 16:42:16 -949.619119 0.0160 MDMin: 188 16:42:16 -949.619121 0.0162 MDMin: 189 16:42:17 -949.619123 0.0164 MDMin: 190 16:42:18 -949.619125 0.0166 MDMin: 191 16:42:19 -949.619127 0.0169 MDMin: 192 16:42:20 -949.619129 0.0174 MDMin: 193 16:42:21 -949.619130 0.0165 MDMin: 194 16:42:21 -949.619131 0.0165 MDMin: 195 16:42:22 -949.619132 0.0164 MDMin: 196 16:42:23 -949.619134 0.0162 MDMin: 197 16:42:23 -949.619136 0.0161 MDMin: 198 16:42:24 -949.619138 0.0158 MDMin: 199 16:42:25 -949.619140 0.0154 MDMin: 200 16:42:25 -949.619143 0.0150 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 949.619066 Iterations: 17 Function evaluations: 34 Formation Energy: 0.48286973706376557 Migration Energy: 0.0996859497541891 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:42:28 -1858.426092 0.9917 MDMin: 1 16:42:29 -1858.500495 0.8665 MDMin: 2 16:42:29 -1858.655726 0.5594 MDMin: 3 16:42:30 -1858.771332 0.2152 MDMin: 4 16:42:30 -1858.813976 0.0683 MDMin: 5 16:42:31 -1858.823610 0.0533 MDMin: 6 16:42:31 -1858.826900 0.0236 MDMin: 7 16:42:32 -1858.828546 0.0168 MDMin: 8 16:42:32 -1858.829710 0.0109 MDMin: 9 16:42:33 -1858.830565 0.0111 MDMin: 10 16:42:33 -1858.831116 0.0091 MDMin: 11 16:42:34 -1858.831424 0.0102 MDMin: 12 16:42:34 -1858.831603 0.0055 MDMin: 13 16:42:35 -1858.831743 0.0051 MDMin: 14 16:42:36 -1858.831887 0.0045 MDMin: 15 16:42:36 -1858.832030 0.0040 MDMin: 16 16:42:37 -1858.832166 0.0034 MDMin: 17 16:42:37 -1858.832290 0.0028 MDMin: 18 16:42:38 -1858.832397 0.0022 MDMin: 19 16:42:38 -1858.832471 0.0044 MDMin: 20 16:42:38 -1858.832491 0.0017 MDMin: 21 16:42:39 -1858.832508 0.0016 MDMin: 22 16:42:40 -1858.832527 0.0015 MDMin: 23 16:42:41 -1858.832547 0.0014 MDMin: 24 16:42:41 -1858.832568 0.0013 MDMin: 25 16:42:42 -1858.832588 0.0012 MDMin: 26 16:42:43 -1858.832609 0.0010 MDMin: 27 16:42:43 -1858.832627 0.0011 MDMin: 28 16:42:43 -1858.832640 0.0017 MDMin: 29 16:42:44 -1858.832642 0.0011 MDMin: 30 16:42:45 -1858.832646 0.0012 MDMin: 31 16:42:45 -1858.832651 0.0012 MDMin: 32 16:42:46 -1858.832657 0.0013 MDMin: 33 16:42:47 -1858.832662 0.0013 MDMin: 34 16:42:48 -1858.832669 0.0014 MDMin: 35 16:42:48 -1858.832675 0.0015 MDMin: 36 16:42:48 -1858.832682 0.0016 MDMin: 37 16:42:49 -1858.832688 0.0017 MDMin: 38 16:42:49 -1858.832694 0.0018 MDMin: 39 16:42:50 -1858.832698 0.0019 MDMin: 40 16:42:51 -1858.832699 0.0019 MDMin: 41 16:42:52 -1858.832700 0.0019 MDMin: 42 16:42:52 -1858.832701 0.0019 MDMin: 43 16:42:53 -1858.832703 0.0020 MDMin: 44 16:42:53 -1858.832705 0.0020 MDMin: 45 16:42:54 -1858.832707 0.0021 MDMin: 46 16:42:54 -1858.832709 0.0021 MDMin: 47 16:42:55 -1858.832712 0.0022 MDMin: 48 16:42:55 -1858.832714 0.0023 MDMin: 49 16:42:56 -1858.832717 0.0024 MDMin: 50 16:42:57 -1858.832720 0.0025 MDMin: 51 16:42:58 -1858.832723 0.0026 MDMin: 52 16:42:58 -1858.832726 0.0027 MDMin: 53 16:42:59 -1858.832727 0.0028 MDMin: 54 16:43:00 -1858.832728 0.0028 MDMin: 55 16:43:01 -1858.832728 0.0028 MDMin: 56 16:43:01 -1858.832729 0.0029 MDMin: 57 16:43:02 -1858.832730 0.0029 MDMin: 58 16:43:02 -1858.832731 0.0030 MDMin: 59 16:43:03 -1858.832732 0.0030 MDMin: 60 16:43:04 -1858.832733 0.0031 MDMin: 61 16:43:05 -1858.832734 0.0032 MDMin: 62 16:43:05 -1858.832736 0.0033 MDMin: 63 16:43:06 -1858.832737 0.0034 MDMin: 64 16:43:06 -1858.832738 0.0036 MDMin: 65 16:43:07 -1858.832740 0.0037 MDMin: 66 16:43:07 -1858.832741 0.0039 MDMin: 67 16:43:07 -1858.832742 0.0040 MDMin: 68 16:43:08 -1858.832743 0.0042 MDMin: 69 16:43:08 -1858.832743 0.0042 MDMin: 70 16:43:08 -1858.832744 0.0043 MDMin: 71 16:43:09 -1858.832744 0.0043 MDMin: 72 16:43:10 -1858.832745 0.0044 MDMin: 73 16:43:10 -1858.832745 0.0045 MDMin: 74 16:43:11 -1858.832746 0.0046 MDMin: 75 16:43:11 -1858.832746 0.0047 MDMin: 76 16:43:12 -1858.832747 0.0049 MDMin: 77 16:43:12 -1858.832747 0.0050 MDMin: 78 16:43:13 -1858.832747 0.0051 MDMin: 79 16:43:13 -1858.832747 0.0051 MDMin: 80 16:43:14 -1858.832747 0.0052 MDMin: 81 16:43:14 -1858.832748 0.0052 MDMin: 82 16:43:15 -1858.832748 0.0053 MDMin: 83 16:43:15 -1858.832748 0.0054 MDMin: 84 16:43:16 -1858.832748 0.0055 MDMin: 85 16:43:16 -1858.832749 0.0057 MDMin: 86 16:43:17 -1858.832749 0.0058 MDMin: 87 16:43:17 -1858.832749 0.0059 MDMin: 88 16:43:17 -1858.832749 0.0060 MDMin: 89 16:43:18 -1858.832749 0.0060 MDMin: 90 16:43:18 -1858.832749 0.0061 MDMin: 91 16:43:19 -1858.832749 0.0063 MDMin: 92 16:43:20 -1858.832749 0.0065 MDMin: 93 16:43:20 -1858.832749 0.0067 MDMin: 94 16:43:20 -1858.832749 0.0069 MDMin: 95 16:43:21 -1858.832749 0.0072 MDMin: 96 16:43:21 -1858.832749 0.0074 MDMin: 97 16:43:21 -1858.832749 0.0076 MDMin: 98 16:43:22 -1858.832748 0.0077 MDMin: 99 16:43:22 -1858.832748 0.0079 MDMin: 100 16:43:23 -1858.832748 0.0081 MDMin: 101 16:43:23 -1858.832748 0.0083 MDMin: 102 16:43:23 -1858.832748 0.0085 MDMin: 103 16:43:23 -1858.832748 0.0088 MDMin: 104 16:43:24 -1858.832747 0.0091 MDMin: 105 16:43:24 -1858.832747 0.0094 MDMin: 106 16:43:24 -1858.832747 0.0097 MDMin: 107 16:43:25 -1858.832746 0.0099 MDMin: 108 16:43:25 -1858.832746 0.0101 MDMin: 109 16:43:26 -1858.832746 0.0103 MDMin: 110 16:43:26 -1858.832745 0.0105 MDMin: 111 16:43:27 -1858.832745 0.0108 MDMin: 112 16:43:27 -1858.832744 0.0112 MDMin: 113 16:43:28 -1858.832744 0.0115 MDMin: 114 16:43:28 -1858.832743 0.0118 MDMin: 115 16:43:29 -1858.832743 0.0122 MDMin: 116 16:43:29 -1858.832742 0.0124 MDMin: 117 16:43:30 -1858.832742 0.0127 MDMin: 118 16:43:30 -1858.832741 0.0129 MDMin: 119 16:43:30 -1858.832741 0.0132 MDMin: 120 16:43:31 -1858.832740 0.0136 MDMin: 121 16:43:31 -1858.832740 0.0139 MDMin: 122 16:43:32 -1858.832739 0.0143 MDMin: 123 16:43:32 -1858.832738 0.0147 MDMin: 124 16:43:33 -1858.832737 0.0150 MDMin: 125 16:43:33 -1858.832737 0.0153 MDMin: 126 16:43:33 -1858.832736 0.0156 MDMin: 127 16:43:34 -1858.832736 0.0158 MDMin: 128 16:43:34 -1858.832735 0.0162 MDMin: 129 16:43:35 -1858.832734 0.0165 MDMin: 130 16:43:35 -1858.832733 0.0168 MDMin: 131 16:43:35 -1858.832732 0.0172 MDMin: 132 16:43:36 -1858.832731 0.0175 MDMin: 133 16:43:36 -1858.832731 0.0177 MDMin: 134 16:43:37 -1858.832720 0.0145 MDMin: 135 16:43:37 -1858.832718 0.0145 MDMin: 136 16:43:37 -1858.832714 0.0143 MDMin: 137 16:43:38 -1858.832707 0.0139 MDMin: 138 16:43:38 -1858.832697 0.0135 MDMin: 139 16:43:38 -1858.832686 0.0128 MDMin: 140 16:43:39 -1858.832673 0.0120 MDMin: 141 16:43:39 -1858.832660 0.0112 MDMin: 142 16:43:39 -1858.832647 0.0102 MDMin: 143 16:43:40 -1858.832634 0.0092 MDMin: 144 16:43:40 -1858.832623 0.0081 MDMin: 145 16:43:40 -1858.832614 0.0071 MDMin: 146 16:43:41 -1858.832607 0.0062 MDMin: 147 16:43:41 -1858.832602 0.0087 MDMin: 148 16:43:41 -1858.832600 0.0176 MDMin: 149 16:43:42 -1858.832600 0.0150 MDMin: 150 16:43:42 -1858.832600 0.0094 MDMin: 151 16:43:42 -1858.832599 0.0069 MDMin: 152 16:43:42 -1858.832599 0.0071 MDMin: 153 16:43:43 -1858.832598 0.0073 MDMin: 154 16:43:43 -1858.832598 0.0076 MDMin: 155 16:43:43 -1858.832598 0.0079 MDMin: 156 16:43:44 -1858.832597 0.0082 MDMin: 157 16:43:44 -1858.832597 0.0085 MDMin: 158 16:43:44 -1858.832597 0.0088 MDMin: 159 16:43:45 -1858.832598 0.0090 MDMin: 160 16:43:45 -1858.832598 0.0095 MDMin: 161 16:43:45 -1858.832599 0.0106 MDMin: 162 16:43:46 -1858.832599 0.0114 MDMin: 163 16:43:46 -1858.832599 0.0109 MDMin: 164 16:43:46 -1858.832600 0.0112 MDMin: 165 16:43:47 -1858.832600 0.0115 MDMin: 166 16:43:47 -1858.832601 0.0119 MDMin: 167 16:43:47 -1858.832601 0.0123 MDMin: 168 16:43:47 -1858.832602 0.0128 MDMin: 169 16:43:48 -1858.832603 0.0133 MDMin: 170 16:43:48 -1858.832604 0.0139 MDMin: 171 16:43:48 -1858.832605 0.0144 MDMin: 172 16:43:49 -1858.832606 0.0149 MDMin: 173 16:43:49 -1858.832608 0.0154 MDMin: 174 16:43:49 -1858.832610 0.0160 MDMin: 175 16:43:50 -1858.832612 0.0168 MDMin: 176 16:43:50 -1858.832613 0.0177 MDMin: 177 16:43:51 -1858.832613 0.0167 MDMin: 178 16:43:52 -1858.832614 0.0166 MDMin: 179 16:43:52 -1858.832614 0.0167 MDMin: 180 16:43:52 -1858.832615 0.0167 MDMin: 181 16:43:52 -1858.832616 0.0168 MDMin: 182 16:43:53 -1858.832617 0.0169 MDMin: 183 16:43:53 -1858.832619 0.0169 MDMin: 184 16:43:53 -1858.832620 0.0168 MDMin: 185 16:43:54 -1858.832622 0.0167 MDMin: 186 16:43:54 -1858.832624 0.0166 MDMin: 187 16:43:55 -1858.832627 0.0163 MDMin: 188 16:43:55 -1858.832629 0.0163 MDMin: 189 16:43:55 -1858.832630 0.0158 MDMin: 190 16:43:56 -1858.832631 0.0156 MDMin: 191 16:43:56 -1858.832632 0.0154 MDMin: 192 16:43:56 -1858.832633 0.0152 MDMin: 193 16:43:57 -1858.832635 0.0148 MDMin: 194 16:43:57 -1858.832636 0.0144 MDMin: 195 16:43:57 -1858.832638 0.0140 MDMin: 196 16:43:57 -1858.832641 0.0134 MDMin: 197 16:43:58 -1858.832644 0.0128 MDMin: 198 16:43:58 -1858.832646 0.0122 MDMin: 199 16:43:59 -1858.832649 0.0135 MDMin: 200 16:43:59 -1858.832649 0.0113 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1858.832556 Iterations: 17 Function evaluations: 34 Formation Energy: 0.48232060523196196 Migration Energy: 0.09927629455341958 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:44:02 -3214.792081 0.9923 MDMin: 1 16:44:03 -3214.866576 0.8669 MDMin: 2 16:44:04 -3215.021951 0.5595 MDMin: 3 16:44:04 -3215.137576 0.2149 MDMin: 4 16:44:05 -3215.180235 0.0682 MDMin: 5 16:44:05 -3215.189858 0.0533 MDMin: 6 16:44:06 -3215.193159 0.0236 MDMin: 7 16:44:06 -3215.194830 0.0168 MDMin: 8 16:44:07 -3215.196028 0.0110 MDMin: 9 16:44:07 -3215.196922 0.0112 MDMin: 10 16:44:07 -3215.197514 0.0092 MDMin: 11 16:44:08 -3215.197848 0.0107 MDMin: 12 16:44:08 -3215.198048 0.0055 MDMin: 13 16:44:09 -3215.198203 0.0051 MDMin: 14 16:44:09 -3215.198363 0.0045 MDMin: 15 16:44:10 -3215.198523 0.0040 MDMin: 16 16:44:10 -3215.198678 0.0034 MDMin: 17 16:44:11 -3215.198823 0.0029 MDMin: 18 16:44:11 -3215.198951 0.0025 MDMin: 19 16:44:12 -3215.199046 0.0042 MDMin: 20 16:44:12 -3215.199082 0.0022 MDMin: 21 16:44:13 -3215.199095 0.0019 MDMin: 22 16:44:13 -3215.199111 0.0018 MDMin: 23 16:44:13 -3215.199131 0.0017 MDMin: 24 16:44:13 -3215.199153 0.0016 MDMin: 25 16:44:14 -3215.199178 0.0015 MDMin: 26 16:44:14 -3215.199203 0.0014 MDMin: 27 16:44:15 -3215.199230 0.0013 MDMin: 28 16:44:15 -3215.199256 0.0011 MDMin: 29 16:44:15 -3215.199282 0.0010 MDMin: 30 16:44:16 -3215.199306 0.0011 MDMin: 31 16:44:16 -3215.199327 0.0013 MDMin: 32 16:44:16 -3215.199332 0.0014 MDMin: 33 16:44:17 -3215.199334 0.0014 MDMin: 34 16:44:17 -3215.199338 0.0014 MDMin: 35 16:44:18 -3215.199342 0.0015 MDMin: 36 16:44:18 -3215.199346 0.0016 MDMin: 37 16:44:18 -3215.199352 0.0016 MDMin: 38 16:44:19 -3215.199358 0.0017 MDMin: 39 16:44:19 -3215.199364 0.0018 MDMin: 40 16:44:20 -3215.199371 0.0019 MDMin: 41 16:44:20 -3215.199378 0.0020 MDMin: 42 16:44:20 -3215.199385 0.0022 MDMin: 43 16:44:21 -3215.199392 0.0023 MDMin: 44 16:44:21 -3215.199399 0.0025 MDMin: 45 16:44:21 -3215.199404 0.0027 MDMin: 46 16:44:22 -3215.199406 0.0027 MDMin: 47 16:44:22 -3215.199407 0.0028 MDMin: 48 16:44:23 -3215.199409 0.0029 MDMin: 49 16:44:23 -3215.199411 0.0029 MDMin: 50 16:44:23 -3215.199413 0.0030 MDMin: 51 16:44:24 -3215.199415 0.0031 MDMin: 52 16:44:24 -3215.199418 0.0032 MDMin: 53 16:44:24 -3215.199420 0.0034 MDMin: 54 16:44:24 -3215.199423 0.0035 MDMin: 55 16:44:25 -3215.199426 0.0037 MDMin: 56 16:44:25 -3215.199428 0.0038 MDMin: 57 16:44:25 -3215.199430 0.0040 MDMin: 58 16:44:26 -3215.199430 0.0040 MDMin: 59 16:44:26 -3215.199431 0.0041 MDMin: 60 16:44:26 -3215.199432 0.0041 MDMin: 61 16:44:26 -3215.199433 0.0042 MDMin: 62 16:44:27 -3215.199434 0.0043 MDMin: 63 16:44:27 -3215.199436 0.0044 MDMin: 64 16:44:27 -3215.199437 0.0046 MDMin: 65 16:44:27 -3215.199438 0.0047 MDMin: 66 16:44:28 -3215.199440 0.0049 MDMin: 67 16:44:28 -3215.199441 0.0051 MDMin: 68 16:44:28 -3215.199443 0.0053 MDMin: 69 16:44:29 -3215.199444 0.0055 MDMin: 70 16:44:29 -3215.199445 0.0056 MDMin: 71 16:44:29 -3215.199446 0.0057 MDMin: 72 16:44:30 -3215.199446 0.0058 MDMin: 73 16:44:30 -3215.199447 0.0059 MDMin: 74 16:44:30 -3215.199447 0.0060 MDMin: 75 16:44:30 -3215.199448 0.0061 MDMin: 76 16:44:31 -3215.199448 0.0063 MDMin: 77 16:44:31 -3215.199449 0.0064 MDMin: 78 16:44:31 -3215.199450 0.0066 MDMin: 79 16:44:32 -3215.199450 0.0068 MDMin: 80 16:44:32 -3215.199451 0.0070 MDMin: 81 16:44:32 -3215.199451 0.0073 MDMin: 82 16:44:33 -3215.199452 0.0078 MDMin: 83 16:44:33 -3215.199452 0.0076 MDMin: 84 16:44:33 -3215.199452 0.0075 MDMin: 85 16:44:33 -3215.199452 0.0076 MDMin: 86 16:44:34 -3215.199452 0.0077 MDMin: 87 16:44:34 -3215.199453 0.0078 MDMin: 88 16:44:34 -3215.199453 0.0079 MDMin: 89 16:44:34 -3215.199453 0.0080 MDMin: 90 16:44:35 -3215.199453 0.0081 MDMin: 91 16:44:35 -3215.199453 0.0083 MDMin: 92 16:44:35 -3215.199453 0.0084 MDMin: 93 16:44:36 -3215.199453 0.0086 MDMin: 94 16:44:36 -3215.199453 0.0087 MDMin: 95 16:44:36 -3215.199453 0.0088 MDMin: 96 16:44:36 -3215.199453 0.0090 MDMin: 97 16:44:36 -3215.199453 0.0092 MDMin: 98 16:44:37 -3215.199453 0.0094 MDMin: 99 16:44:37 -3215.199452 0.0096 MDMin: 100 16:44:37 -3215.199452 0.0099 MDMin: 101 16:44:37 -3215.199452 0.0102 MDMin: 102 16:44:38 -3215.199451 0.0105 MDMin: 103 16:44:38 -3215.199451 0.0109 MDMin: 104 16:44:38 -3215.199451 0.0111 MDMin: 105 16:44:38 -3215.199450 0.0113 MDMin: 106 16:44:39 -3215.199450 0.0115 MDMin: 107 16:44:39 -3215.199450 0.0116 MDMin: 108 16:44:39 -3215.199449 0.0119 MDMin: 109 16:44:39 -3215.199449 0.0121 MDMin: 110 16:44:40 -3215.199448 0.0124 MDMin: 111 16:44:40 -3215.199448 0.0127 MDMin: 112 16:44:40 -3215.199447 0.0130 MDMin: 113 16:44:40 -3215.199446 0.0134 MDMin: 114 16:44:41 -3215.199445 0.0136 MDMin: 115 16:44:41 -3215.199445 0.0138 MDMin: 116 16:44:41 -3215.199445 0.0139 MDMin: 117 16:44:41 -3215.199444 0.0141 MDMin: 118 16:44:42 -3215.199443 0.0143 MDMin: 119 16:44:42 -3215.199443 0.0146 MDMin: 120 16:44:42 -3215.199442 0.0148 MDMin: 121 16:44:43 -3215.199441 0.0151 MDMin: 122 16:44:43 -3215.199440 0.0154 MDMin: 123 16:44:43 -3215.199433 0.0106 MDMin: 124 16:44:43 -3215.199431 0.0106 MDMin: 125 16:44:44 -3215.199427 0.0105 MDMin: 126 16:44:44 -3215.199419 0.0103 MDMin: 127 16:44:44 -3215.199409 0.0100 MDMin: 128 16:44:44 -3215.199397 0.0096 MDMin: 129 16:44:44 -3215.199384 0.0091 MDMin: 130 16:44:45 -3215.199370 0.0085 MDMin: 131 16:44:45 -3215.199356 0.0079 MDMin: 132 16:44:45 -3215.199343 0.0074 MDMin: 133 16:44:45 -3215.199330 0.0070 MDMin: 134 16:44:45 -3215.199319 0.0065 MDMin: 135 16:44:46 -3215.199310 0.0061 MDMin: 136 16:44:46 -3215.199304 0.0129 MDMin: 137 16:44:46 -3215.199303 0.0077 MDMin: 138 16:44:46 -3215.199302 0.0056 MDMin: 139 16:44:47 -3215.199302 0.0054 MDMin: 140 16:44:47 -3215.199301 0.0054 MDMin: 141 16:44:47 -3215.199300 0.0053 MDMin: 142 16:44:47 -3215.199299 0.0055 MDMin: 143 16:44:47 -3215.199298 0.0059 MDMin: 144 16:44:47 -3215.199297 0.0063 MDMin: 145 16:44:48 -3215.199297 0.0067 MDMin: 146 16:44:48 -3215.199296 0.0072 MDMin: 147 16:44:48 -3215.199296 0.0077 MDMin: 148 16:44:48 -3215.199296 0.0082 MDMin: 149 16:44:49 -3215.199296 0.0092 MDMin: 150 16:44:49 -3215.199296 0.0106 MDMin: 151 16:44:49 -3215.199297 0.0127 MDMin: 152 16:44:49 -3215.199297 0.0121 MDMin: 153 16:44:49 -3215.199297 0.0119 MDMin: 154 16:44:50 -3215.199298 0.0122 MDMin: 155 16:44:50 -3215.199298 0.0126 MDMin: 156 16:44:50 -3215.199298 0.0131 MDMin: 157 16:44:50 -3215.199299 0.0136 MDMin: 158 16:44:51 -3215.199300 0.0142 MDMin: 159 16:44:51 -3215.199301 0.0147 MDMin: 160 16:44:51 -3215.199302 0.0153 MDMin: 161 16:44:51 -3215.199303 0.0159 MDMin: 162 16:44:52 -3215.199304 0.0165 MDMin: 163 16:44:52 -3215.199305 0.0174 MDMin: 164 16:44:52 -3215.199306 0.0174 MDMin: 165 16:44:52 -3215.199306 0.0171 MDMin: 166 16:44:52 -3215.199307 0.0172 MDMin: 167 16:44:53 -3215.199308 0.0173 MDMin: 168 16:44:53 -3215.199308 0.0174 MDMin: 169 16:44:53 -3215.199309 0.0175 MDMin: 170 16:44:53 -3215.199311 0.0176 MDMin: 171 16:44:53 -3215.199312 0.0176 MDMin: 172 16:44:53 -3215.199313 0.0176 MDMin: 173 16:44:54 -3215.199315 0.0175 MDMin: 174 16:44:54 -3215.199317 0.0172 MDMin: 175 16:44:54 -3215.199319 0.0170 MDMin: 176 16:44:54 -3215.199321 0.0180 MDMin: 177 16:44:54 -3215.199321 0.0165 MDMin: 178 16:44:54 -3215.199322 0.0164 MDMin: 179 16:44:55 -3215.199323 0.0162 MDMin: 180 16:44:55 -3215.199324 0.0159 MDMin: 181 16:44:55 -3215.199325 0.0156 MDMin: 182 16:44:55 -3215.199327 0.0152 MDMin: 183 16:44:55 -3215.199329 0.0147 MDMin: 184 16:44:56 -3215.199331 0.0141 MDMin: 185 16:44:56 -3215.199333 0.0135 MDMin: 186 16:44:56 -3215.199336 0.0129 MDMin: 187 16:44:56 -3215.199337 0.0125 MDMin: 188 16:44:56 -3215.199338 0.0123 MDMin: 189 16:44:57 -3215.199339 0.0120 MDMin: 190 16:44:57 -3215.199340 0.0116 MDMin: 191 16:44:57 -3215.199341 0.0113 MDMin: 192 16:44:57 -3215.199343 0.0112 MDMin: 193 16:44:57 -3215.199345 0.0112 MDMin: 194 16:44:58 -3215.199348 0.0111 MDMin: 195 16:44:58 -3215.199351 0.0110 MDMin: 196 16:44:58 -3215.199354 0.0110 MDMin: 197 16:44:58 -3215.199357 0.0109 MDMin: 198 16:44:58 -3215.199361 0.0108 MDMin: 199 16:44:58 -3215.199365 0.0167 MDMin: 200 16:44:59 -3215.199366 0.0107 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3215.199254 Iterations: 17 Function evaluations: 34 Formation Energy: 0.482063377095983 Migration Energy: 0.0990715028883642 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.0996859497541891, 0.48286973706376557] [5, 0.09927629455341958, 0.48232060523196196] [6, 0.0990715028883642, 0.482063377095983] [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: [0.0996859497541891, 0.09927629455341958] Fitting Results: (array([0.09884649, 0.05372527]), 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: [0.09927629455341958, 0.0990715028883642] Fitting Results: (array([0.0987902 , 0.06076236]), 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: [0.0996859497541891, 0.09927629455341958, 0.0990715028883642] Fitting Results: (array([0.09882173, 0.05551479]), array([1.71774359e-10]), 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: [0.48286973706376557, 0.48232060523196196] Fitting Results: (array([0.48174447, 0.07201729]), 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: [0.48232060523196196, 0.482063377095983] Fitting Results: (array([0.48171004, 0.07632044]), 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: [0.48286973706376557, 0.48232060523196196, 0.482063377095983] Fitting Results: (array([0.48172933, 0.07311157]), array([6.42309588e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.09879019565614529, 3.1536802109738415e-05] Vacancy Formation Energy: [0.4817100417443636, 1.928460230876672e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.09879019565614529 "source-unit" "eV" "source-std-uncert-value" 3.1536802109738415e-05 } "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" 4.210700303316116 "source-unit" "angstrom" } "host-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "host-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } } { "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" 0.4817100417443636 "source-unit" "eV" "source-std-uncert-value" 1.928460230876672e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "host-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "host-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.905123473078437 "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" 4.210700303316116 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.210700303316116 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.210700303316116 "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" [ "Al" ] } } ]