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: Fe MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 bcc [2.863657340407371] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:02:27 -1065.539530 0.8283 MDMin: 1 17:02:28 -1065.665589 2.7160 MDMin: 2 17:02:29 -1065.889727 0.4633 MDMin: 3 17:02:29 -1065.993801 0.2331 MDMin: 4 17:02:29 -1066.024945 0.4069 MDMin: 5 17:02:29 -1066.028810 0.1859 MDMin: 6 17:02:30 -1066.031440 0.2928 MDMin: 7 17:02:31 -1066.031711 0.1569 MDMin: 8 17:02:32 -1066.032363 0.0970 MDMin: 9 17:02:32 -1066.032546 0.0403 MDMin: 10 17:02:34 -1066.032837 0.0321 MDMin: 11 17:02:35 -1066.033020 0.0270 MDMin: 12 17:02:36 -1066.033008 0.0818 MDMin: 13 17:02:37 -1066.032998 0.0421 MDMin: 14 17:02:37 -1066.032956 0.0295 MDMin: 15 17:02:38 -1066.032943 0.0144 MDMin: 16 17:02:38 -1066.032897 0.0113 MDMin: 17 17:02:39 -1066.032839 0.0094 MDMin: 18 17:02:40 -1066.032772 0.0121 MDMin: 19 17:02:41 -1066.032719 0.0085 MDMin: 20 17:02:42 -1066.032675 0.0066 MDMin: 21 17:02:42 -1066.032616 0.0065 MDMin: 22 17:02:44 -1066.032543 0.0070 MDMin: 23 17:02:45 -1066.032483 0.0072 MDMin: 24 17:02:46 -1066.032447 0.0062 MDMin: 25 17:02:47 -1066.032392 0.0061 MDMin: 26 17:02:48 -1066.032313 0.0059 MDMin: 27 17:02:49 -1066.032231 0.0057 MDMin: 28 17:02:50 -1066.032197 0.0057 MDMin: 29 17:02:51 -1066.032153 0.0056 MDMin: 30 17:02:52 -1066.032086 0.0054 MDMin: 31 17:02:52 -1066.032004 0.0052 MDMin: 32 17:02:53 -1066.031950 0.0051 MDMin: 33 17:02:54 -1066.031927 0.0051 MDMin: 34 17:02:54 -1066.031878 0.0049 MDMin: 35 17:02:54 -1066.031806 0.0048 MDMin: 36 17:02:55 -1066.031717 0.0045 MDMin: 37 17:02:56 -1066.031622 0.0141 MDMin: 38 17:02:57 -1066.031616 0.0126 MDMin: 39 17:02:58 -1066.031593 0.0089 MDMin: 40 17:02:58 -1066.031544 0.0067 MDMin: 41 17:02:59 -1066.031469 0.0109 MDMin: 42 17:03:00 -1066.031464 0.0098 MDMin: 43 17:03:00 -1066.031439 0.0081 MDMin: 44 17:03:01 -1066.031429 0.0073 MDMin: 45 17:03:02 -1066.031390 0.0095 MDMin: 46 17:03:03 -1066.031384 0.0086 MDMin: 47 17:03:04 -1066.031352 0.0088 MDMin: 48 17:03:04 -1066.031343 0.0080 MDMin: 49 17:03:05 -1066.031313 0.0093 MDMin: 50 17:03:06 -1066.031304 0.0067 MDMin: 51 17:03:06 -1066.031290 0.0092 MDMin: 52 17:03:07 -1066.031274 0.0073 MDMin: 53 17:03:08 -1066.031265 0.0067 MDMin: 54 17:03:09 -1066.031227 0.0103 MDMin: 55 17:03:10 -1066.031223 0.0093 MDMin: 56 17:03:10 -1066.031192 0.0087 MDMin: 57 17:03:11 -1066.031183 0.0079 MDMin: 58 17:03:12 -1066.031156 0.0098 MDMin: 59 17:03:13 -1066.031146 0.0067 MDMin: 60 17:03:13 -1066.031134 0.0060 MDMin: 61 17:03:14 -1066.031090 0.0112 MDMin: 62 17:03:14 -1066.031087 0.0101 MDMin: 63 17:03:15 -1066.031062 0.0085 MDMin: 64 17:03:16 -1066.031054 0.0077 MDMin: 65 17:03:16 -1066.031024 0.0103 MDMin: 66 17:03:17 -1066.031018 0.0065 MDMin: 67 17:03:17 -1066.031004 0.0100 MDMin: 68 17:03:18 -1066.030992 0.0074 MDMin: 69 17:03:19 -1066.030983 0.0067 MDMin: 70 17:03:20 -1066.030947 0.0111 MDMin: 71 17:03:21 -1066.030945 0.0100 MDMin: 72 17:03:22 -1066.030918 0.0089 MDMin: 73 17:03:22 -1066.030910 0.0081 MDMin: 74 17:03:22 -1066.030885 0.0105 MDMin: 75 17:03:23 -1066.030876 0.0068 MDMin: 76 17:03:24 -1066.030866 0.0062 MDMin: 77 17:03:24 -1066.030825 0.0119 MDMin: 78 17:03:25 -1066.030824 0.0107 MDMin: 79 17:03:26 -1066.030802 0.0088 MDMin: 80 17:03:27 -1066.030795 0.0080 MDMin: 81 17:03:27 -1066.030768 0.0109 MDMin: 82 17:03:28 -1066.030763 0.0068 MDMin: 83 17:03:29 -1066.030751 0.0106 MDMin: 84 17:03:30 -1066.030739 0.0077 MDMin: 85 17:03:30 -1066.030732 0.0070 MDMin: 86 17:03:32 -1066.030699 0.0116 MDMin: 87 17:03:33 -1066.030698 0.0105 MDMin: 88 17:03:33 -1066.030672 0.0093 MDMin: 89 17:03:34 -1066.030666 0.0084 MDMin: 90 17:03:35 -1066.030644 0.0060 MDMin: 91 17:03:36 -1066.030575 0.0136 MDMin: 92 17:03:37 -1066.030577 0.0123 MDMin: 93 17:03:37 -1066.030571 0.0084 MDMin: 94 17:03:38 -1066.030564 0.0076 MDMin: 95 17:03:39 -1066.030529 0.0118 MDMin: 96 17:03:40 -1066.030529 0.0107 MDMin: 97 17:03:41 -1066.030509 0.0096 MDMin: 98 17:03:42 -1066.030503 0.0086 MDMin: 99 17:03:42 -1066.030482 0.0113 MDMin: 100 17:03:43 -1066.030476 0.0072 MDMin: 101 17:03:44 -1066.030468 0.0065 MDMin: 102 17:03:44 -1066.030429 0.0128 MDMin: 103 17:03:45 -1066.030430 0.0115 MDMin: 104 17:03:46 -1066.030414 0.0094 MDMin: 105 17:03:46 -1066.030408 0.0085 MDMin: 106 17:03:47 -1066.030387 0.0116 MDMin: 107 17:03:48 -1066.030382 0.0072 MDMin: 108 17:03:48 -1066.030374 0.0113 MDMin: 109 17:03:49 -1066.030362 0.0081 MDMin: 110 17:03:50 -1066.030357 0.0074 MDMin: 111 17:03:50 -1066.030329 0.0124 MDMin: 112 17:03:50 -1066.030331 0.0067 MDMin: 113 17:03:50 -1066.030317 0.0119 MDMin: 114 17:03:51 -1066.030312 0.0079 MDMin: 115 17:03:52 -1066.030306 0.0072 MDMin: 116 17:03:52 -1066.030273 0.0127 MDMin: 117 17:03:54 -1066.030276 0.0114 MDMin: 118 17:03:55 -1066.030257 0.0098 MDMin: 119 17:03:55 -1066.030253 0.0088 MDMin: 120 17:03:56 -1066.030236 0.0063 MDMin: 121 17:03:57 -1066.030172 0.0146 MDMin: 122 17:03:58 -1066.030177 0.0131 MDMin: 123 17:03:59 -1066.030180 0.0088 MDMin: 124 17:03:59 -1066.030175 0.0079 MDMin: 125 17:04:00 -1066.030143 0.0126 MDMin: 126 17:04:00 -1066.030147 0.0114 MDMin: 127 17:04:02 -1066.030131 0.0100 MDMin: 128 17:04:02 -1066.030127 0.0090 MDMin: 129 17:04:04 -1066.030114 0.0064 MDMin: 130 17:04:05 -1066.030049 0.0148 MDMin: 131 17:04:06 -1066.030056 0.0133 MDMin: 132 17:04:07 -1066.030063 0.0089 MDMin: 133 17:04:07 -1066.030059 0.0080 MDMin: 134 17:04:08 -1066.030027 0.0127 MDMin: 135 17:04:09 -1066.030032 0.0115 MDMin: 136 17:04:10 -1066.030018 0.0102 MDMin: 137 17:04:10 -1066.030015 0.0092 MDMin: 138 17:04:10 -1066.030004 0.0121 MDMin: 139 17:04:10 -1066.029998 0.0076 MDMin: 140 17:04:11 -1066.029993 0.0068 MDMin: 141 17:04:12 -1066.029955 0.0137 MDMin: 142 17:04:13 -1066.029964 0.0123 MDMin: 143 17:04:14 -1066.029951 0.0100 MDMin: 144 17:04:15 -1066.029949 0.0090 MDMin: 145 17:04:16 -1066.029940 0.0064 MDMin: 146 17:04:16 -1066.029876 0.0151 MDMin: 147 17:04:17 -1066.029886 0.0136 MDMin: 148 17:04:18 -1066.029899 0.0089 MDMin: 149 17:04:19 -1066.029896 0.0081 MDMin: 150 17:04:19 -1066.029866 0.0132 MDMin: 151 17:04:20 -1066.029875 0.0119 MDMin: 152 17:04:21 -1066.029859 0.0104 MDMin: 153 17:04:21 -1066.029858 0.0094 MDMin: 154 17:04:22 -1066.029853 0.0067 MDMin: 155 17:04:23 -1066.029794 0.0152 MDMin: 156 17:04:24 -1066.029805 0.0139 MDMin: 157 17:04:25 -1066.029818 0.0090 MDMin: 158 17:04:26 -1066.029817 0.0081 MDMin: 159 17:04:27 -1066.029790 0.0135 MDMin: 160 17:04:28 -1066.029802 0.0121 MDMin: 161 17:04:28 -1066.029781 0.0106 MDMin: 162 17:04:29 -1066.029782 0.0095 MDMin: 163 17:04:29 -1066.029780 0.0068 MDMin: 164 17:04:30 -1066.029727 0.0154 MDMin: 165 17:04:31 -1066.029740 0.0141 MDMin: 166 17:04:32 -1066.029752 0.0090 MDMin: 167 17:04:32 -1066.029752 0.0082 MDMin: 168 17:04:33 -1066.029730 0.0137 MDMin: 169 17:04:33 -1066.029743 0.0074 MDMin: 170 17:04:34 -1066.029729 0.0132 MDMin: 171 17:04:35 -1066.029731 0.0084 MDMin: 172 17:04:35 -1066.029731 0.0074 MDMin: 173 17:04:36 -1066.029698 0.0144 MDMin: 174 17:04:36 -1066.029716 0.0128 MDMin: 175 17:04:37 -1066.029700 0.0105 MDMin: 176 17:04:38 -1066.029702 0.0095 MDMin: 177 17:04:39 -1066.029706 0.0068 MDMin: 178 17:04:40 -1066.029652 0.0158 MDMin: 179 17:04:40 -1066.029670 0.0143 MDMin: 180 17:04:41 -1066.029685 0.0093 MDMin: 181 17:04:42 -1066.029687 0.0083 MDMin: 182 17:04:43 -1066.029670 0.0140 MDMin: 183 17:04:43 -1066.029683 0.0076 MDMin: 184 17:04:44 -1066.029673 0.0134 MDMin: 185 17:04:45 -1066.029674 0.0085 MDMin: 186 17:04:45 -1066.029677 0.0073 MDMin: 187 17:04:46 -1066.029643 0.0149 MDMin: 188 17:04:47 -1066.029666 0.0131 MDMin: 189 17:04:48 -1066.029650 0.0106 MDMin: 190 17:04:48 -1066.029655 0.0095 MDMin: 191 17:04:49 -1066.029666 0.0068 MDMin: 192 17:04:49 -1066.029613 0.0161 MDMin: 193 17:04:49 -1066.029638 0.0144 MDMin: 194 17:04:50 -1066.029651 0.0096 MDMin: 195 17:04:50 -1066.029656 0.0086 MDMin: 196 17:04:51 -1066.029651 0.0140 MDMin: 197 17:04:51 -1066.029659 0.0079 MDMin: 198 17:04:51 -1066.029658 0.0135 MDMin: 199 17:04:51 -1066.029653 0.0086 MDMin: 200 17:04:51 -1066.029661 0.0073 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1066.029087 Iterations: 14 Function evaluations: 28 Formation Energy: 1.754199918424547 Migration Energy: 0.42671622787474917 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:04:53 -1846.322851 0.9997 MDMin: 1 17:04:54 -1846.480712 2.8904 MDMin: 2 17:04:55 -1846.663554 0.5199 MDMin: 3 17:04:55 -1846.772696 0.2112 MDMin: 4 17:04:56 -1846.805213 0.3725 MDMin: 5 17:04:56 -1846.809970 0.1437 MDMin: 6 17:04:57 -1846.812827 0.2237 MDMin: 7 17:04:58 -1846.813209 0.1190 MDMin: 8 17:04:58 -1846.813967 0.0633 MDMin: 9 17:04:59 -1846.814296 0.0373 MDMin: 10 17:04:59 -1846.814578 0.0302 MDMin: 11 17:05:00 -1846.814757 0.0376 MDMin: 12 17:05:01 -1846.814809 0.0270 MDMin: 13 17:05:01 -1846.814826 0.0175 MDMin: 14 17:05:02 -1846.814834 0.0143 MDMin: 15 17:05:02 -1846.814812 0.0137 MDMin: 16 17:05:03 -1846.814763 0.0270 MDMin: 17 17:05:03 -1846.814749 0.0072 MDMin: 18 17:05:04 -1846.814708 0.0095 MDMin: 19 17:05:04 -1846.814669 0.0084 MDMin: 20 17:05:04 -1846.814639 0.0067 MDMin: 21 17:05:04 -1846.814602 0.0066 MDMin: 22 17:05:04 -1846.814554 0.0065 MDMin: 23 17:05:05 -1846.814508 0.0064 MDMin: 24 17:05:06 -1846.814479 0.0063 MDMin: 25 17:05:06 -1846.814447 0.0062 MDMin: 26 17:05:07 -1846.814402 0.0061 MDMin: 27 17:05:08 -1846.814350 0.0059 MDMin: 28 17:05:08 -1846.814317 0.0058 MDMin: 29 17:05:09 -1846.814295 0.0058 MDMin: 30 17:05:10 -1846.814259 0.0057 MDMin: 31 17:05:10 -1846.814206 0.0055 MDMin: 32 17:05:11 -1846.814148 0.0054 MDMin: 33 17:05:12 -1846.814119 0.0053 MDMin: 34 17:05:12 -1846.814105 0.0053 MDMin: 35 17:05:12 -1846.814074 0.0052 MDMin: 36 17:05:13 -1846.814028 0.0051 MDMin: 37 17:05:14 -1846.813971 0.0050 MDMin: 38 17:05:14 -1846.813913 0.0049 MDMin: 39 17:05:15 -1846.813890 0.0048 MDMin: 40 17:05:15 -1846.813881 0.0048 MDMin: 41 17:05:16 -1846.813860 0.0047 MDMin: 42 17:05:17 -1846.813830 0.0047 MDMin: 43 17:05:18 -1846.813796 0.0046 MDMin: 44 17:05:18 -1846.813771 0.0045 MDMin: 45 17:05:19 -1846.813760 0.0045 MDMin: 46 17:05:20 -1846.813745 0.0044 MDMin: 47 17:05:20 -1846.813724 0.0044 MDMin: 48 17:05:21 -1846.813702 0.0043 MDMin: 49 17:05:21 -1846.813686 0.0042 MDMin: 50 17:05:22 -1846.813679 0.0042 MDMin: 51 17:05:23 -1846.813670 0.0041 MDMin: 52 17:05:23 -1846.813660 0.0041 MDMin: 53 17:05:24 -1846.813651 0.0040 MDMin: 54 17:05:25 -1846.813645 0.0039 MDMin: 55 17:05:25 -1846.813643 0.0039 MDMin: 56 17:05:26 -1846.813642 0.0038 MDMin: 57 17:05:27 -1846.813642 0.0038 MDMin: 58 17:05:27 -1846.813645 0.0037 MDMin: 59 17:05:28 -1846.813650 0.0037 MDMin: 60 17:05:28 -1846.813655 0.0036 MDMin: 61 17:05:28 -1846.813662 0.0036 MDMin: 62 17:05:28 -1846.813672 0.0035 MDMin: 63 17:05:28 -1846.813687 0.0034 MDMin: 64 17:05:28 -1846.813703 0.0033 MDMin: 65 17:05:29 -1846.813718 0.0033 MDMin: 66 17:05:29 -1846.813733 0.0032 MDMin: 67 17:05:29 -1846.813754 0.0032 MDMin: 68 17:05:29 -1846.813781 0.0031 MDMin: 69 17:05:29 -1846.813810 0.0030 MDMin: 70 17:05:29 -1846.813835 0.0030 MDMin: 71 17:05:29 -1846.813860 0.0029 MDMin: 72 17:05:30 -1846.813892 0.0028 MDMin: 73 17:05:30 -1846.813932 0.0027 MDMin: 74 17:05:30 -1846.813973 0.0027 MDMin: 75 17:05:30 -1846.814008 0.0026 MDMin: 76 17:05:30 -1846.814043 0.0025 MDMin: 77 17:05:31 -1846.814087 0.0024 MDMin: 78 17:05:31 -1846.814139 0.0024 MDMin: 79 17:05:31 -1846.814193 0.0023 MDMin: 80 17:05:31 -1846.814238 0.0024 MDMin: 81 17:05:31 -1846.814283 0.0025 MDMin: 82 17:05:31 -1846.814338 0.0027 MDMin: 83 17:05:31 -1846.814402 0.0029 MDMin: 84 17:05:31 -1846.814466 0.0031 MDMin: 85 17:05:32 -1846.814521 0.0032 MDMin: 86 17:05:32 -1846.814575 0.0034 MDMin: 87 17:05:32 -1846.814641 0.0036 MDMin: 88 17:05:32 -1846.814716 0.0038 MDMin: 89 17:05:32 -1846.814758 0.0168 MDMin: 90 17:05:32 -1846.814797 0.0049 MDMin: 91 17:05:33 -1846.814839 0.0147 MDMin: 92 17:05:33 -1846.814843 0.0070 MDMin: 93 17:05:33 -1846.814894 0.0055 MDMin: 94 17:05:34 -1846.814907 0.0146 MDMin: 95 17:05:34 -1846.814971 0.0076 MDMin: 96 17:05:35 -1846.815006 0.0124 MDMin: 97 17:05:35 -1846.815008 0.0085 MDMin: 98 17:05:36 -1846.815065 0.0067 MDMin: 99 17:05:36 -1846.815043 0.0134 MDMin: 100 17:05:37 -1846.815138 0.0082 MDMin: 101 17:05:37 -1846.815132 0.0116 MDMin: 102 17:05:38 -1846.815172 0.0090 MDMin: 103 17:05:38 -1846.815200 0.0109 MDMin: 104 17:05:39 -1846.815203 0.0095 MDMin: 105 17:05:39 -1846.815263 0.0104 MDMin: 106 17:05:40 -1846.815234 0.0098 MDMin: 107 17:05:40 -1846.815301 0.0078 MDMin: 108 17:05:40 -1846.815267 0.0124 MDMin: 109 17:05:41 -1846.815376 0.0089 MDMin: 110 17:05:41 -1846.815348 0.0107 MDMin: 111 17:05:42 -1846.815409 0.0095 MDMin: 112 17:05:42 -1846.815410 0.0102 MDMin: 113 17:05:43 -1846.815441 0.0099 MDMin: 114 17:05:43 -1846.815470 0.0098 MDMin: 115 17:05:43 -1846.815473 0.0101 MDMin: 116 17:05:44 -1846.815528 0.0100 MDMin: 117 17:05:44 -1846.815506 0.0103 MDMin: 118 17:05:45 -1846.815584 0.0101 MDMin: 119 17:05:45 -1846.815540 0.0104 MDMin: 120 17:05:45 -1846.815623 0.0081 MDMin: 121 17:05:46 -1846.815565 0.0118 MDMin: 122 17:05:46 -1846.815693 0.0106 MDMin: 123 17:05:47 -1846.815607 0.0127 MDMin: 124 17:05:47 -1846.815720 0.0090 MDMin: 125 17:05:48 -1846.815736 0.0115 MDMin: 126 17:05:48 -1846.815824 0.0098 MDMin: 127 17:05:48 -1846.815819 0.0111 MDMin: 128 17:05:49 -1846.815866 0.0101 MDMin: 129 17:05:50 -1846.815880 0.0113 MDMin: 130 17:05:50 -1846.815905 0.0104 MDMin: 131 17:05:50 -1846.815939 0.0115 MDMin: 132 17:05:51 -1846.815945 0.0105 MDMin: 133 17:05:51 -1846.815998 0.0116 MDMin: 134 17:05:52 -1846.815986 0.0106 MDMin: 135 17:05:52 -1846.816056 0.0118 MDMin: 136 17:05:52 -1846.816027 0.0107 MDMin: 137 17:05:53 -1846.816113 0.0119 MDMin: 138 17:05:53 -1846.816070 0.0107 MDMin: 139 17:05:53 -1846.816171 0.0121 MDMin: 140 17:05:54 -1846.816113 0.0107 MDMin: 141 17:05:54 -1846.816221 0.0081 MDMin: 142 17:05:54 -1846.816126 0.0123 MDMin: 143 17:05:55 -1846.816282 0.0126 MDMin: 144 17:05:55 -1846.816190 0.0129 MDMin: 145 17:05:56 -1846.816339 0.0086 MDMin: 146 17:05:56 -1846.816299 0.0128 MDMin: 147 17:05:56 -1846.816462 0.0101 MDMin: 148 17:05:57 -1846.816397 0.0131 MDMin: 149 17:05:57 -1846.816514 0.0102 MDMin: 150 17:05:57 -1846.816464 0.0133 MDMin: 151 17:05:58 -1846.816559 0.0104 MDMin: 152 17:05:58 -1846.816527 0.0134 MDMin: 153 17:05:58 -1846.816604 0.0105 MDMin: 154 17:05:59 -1846.816590 0.0136 MDMin: 155 17:05:59 -1846.816649 0.0105 MDMin: 156 17:06:00 -1846.816651 0.0137 MDMin: 157 17:06:00 -1846.816696 0.0106 MDMin: 158 17:06:00 -1846.816713 0.0138 MDMin: 159 17:06:01 -1846.816743 0.0106 MDMin: 160 17:06:01 -1846.816774 0.0140 MDMin: 161 17:06:02 -1846.816790 0.0106 MDMin: 162 17:06:02 -1846.816834 0.0141 MDMin: 163 17:06:02 -1846.816838 0.0106 MDMin: 164 17:06:03 -1846.816895 0.0142 MDMin: 165 17:06:03 -1846.816886 0.0106 MDMin: 166 17:06:04 -1846.816954 0.0143 MDMin: 167 17:06:04 -1846.816935 0.0106 MDMin: 168 17:06:05 -1846.817014 0.0144 MDMin: 169 17:06:05 -1846.816984 0.0106 MDMin: 170 17:06:05 -1846.817073 0.0145 MDMin: 171 17:06:06 -1846.817033 0.0106 MDMin: 172 17:06:06 -1846.817132 0.0146 MDMin: 173 17:06:07 -1846.817083 0.0106 MDMin: 174 17:06:07 -1846.817190 0.0147 MDMin: 175 17:06:07 -1846.817132 0.0106 MDMin: 176 17:06:08 -1846.817248 0.0148 MDMin: 177 17:06:08 -1846.817182 0.0106 MDMin: 178 17:06:09 -1846.817306 0.0149 MDMin: 179 17:06:09 -1846.817232 0.0106 MDMin: 180 17:06:09 -1846.817363 0.0150 MDMin: 181 17:06:10 -1846.817282 0.0106 MDMin: 182 17:06:10 -1846.817420 0.0151 MDMin: 183 17:06:11 -1846.817331 0.0105 MDMin: 184 17:06:11 -1846.817473 0.0102 MDMin: 185 17:06:12 -1846.817331 0.0154 MDMin: 186 17:06:12 -1846.817528 0.0156 MDMin: 187 17:06:12 -1846.817396 0.0125 MDMin: 188 17:06:13 -1846.817595 0.0104 MDMin: 189 17:06:13 -1846.817485 0.0157 MDMin: 190 17:06:14 -1846.817706 0.0159 MDMin: 191 17:06:14 -1846.817531 0.0126 MDMin: 192 17:06:15 -1846.817745 0.0108 MDMin: 193 17:06:15 -1846.817659 0.0159 MDMin: 194 17:06:16 -1846.817877 0.0106 MDMin: 195 17:06:16 -1846.817770 0.0162 MDMin: 196 17:06:17 -1846.817935 0.0107 MDMin: 197 17:06:17 -1846.817838 0.0163 MDMin: 198 17:06:18 -1846.817979 0.0107 MDMin: 199 17:06:18 -1846.817896 0.0164 MDMin: 200 17:06:18 -1846.818020 0.0108 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1846.815824 Iterations: 14 Function evaluations: 28 Formation Energy: 1.752215200110868 Migration Energy: 0.42196604284777095 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:06:20 -2935.984363 1.1645 MDMin: 1 17:06:21 -2936.153212 2.7121 MDMin: 2 17:06:21 -2936.329134 0.4998 MDMin: 3 17:06:21 -2936.435651 0.2116 MDMin: 4 17:06:22 -2936.466090 0.3863 MDMin: 5 17:06:23 -2936.470598 0.1696 MDMin: 6 17:06:23 -2936.473617 0.2455 MDMin: 7 17:06:24 -2936.473991 0.1371 MDMin: 8 17:06:24 -2936.474810 0.0713 MDMin: 9 17:06:24 -2936.475143 0.0382 MDMin: 10 17:06:25 -2936.475525 0.0308 MDMin: 11 17:06:25 -2936.475822 0.0386 MDMin: 12 17:06:26 -2936.475915 0.0476 MDMin: 13 17:06:26 -2936.475929 0.0168 MDMin: 14 17:06:27 -2936.475959 0.0173 MDMin: 15 17:06:27 -2936.475968 0.0173 MDMin: 16 17:06:28 -2936.475963 0.0141 MDMin: 17 17:06:28 -2936.475952 0.0083 MDMin: 18 17:06:29 -2936.475933 0.0090 MDMin: 19 17:06:29 -2936.475906 0.0099 MDMin: 20 17:06:30 -2936.475882 0.0094 MDMin: 21 17:06:30 -2936.475861 0.0066 MDMin: 22 17:06:30 -2936.475833 0.0065 MDMin: 23 17:06:31 -2936.475798 0.0064 MDMin: 24 17:06:32 -2936.475764 0.0070 MDMin: 25 17:06:32 -2936.475744 0.0062 MDMin: 26 17:06:33 -2936.475718 0.0061 MDMin: 27 17:06:33 -2936.475682 0.0060 MDMin: 28 17:06:33 -2936.475643 0.0058 MDMin: 29 17:06:34 -2936.475619 0.0058 MDMin: 30 17:06:34 -2936.475602 0.0057 MDMin: 31 17:06:35 -2936.475573 0.0056 MDMin: 32 17:06:35 -2936.475533 0.0055 MDMin: 33 17:06:35 -2936.475491 0.0053 MDMin: 34 17:06:36 -2936.475472 0.0053 MDMin: 35 17:06:36 -2936.475457 0.0052 MDMin: 36 17:06:37 -2936.475431 0.0052 MDMin: 37 17:06:37 -2936.475395 0.0050 MDMin: 38 17:06:37 -2936.475353 0.0049 MDMin: 39 17:06:38 -2936.475330 0.0048 MDMin: 40 17:06:38 -2936.475322 0.0048 MDMin: 41 17:06:39 -2936.475302 0.0048 MDMin: 42 17:06:39 -2936.475276 0.0047 MDMin: 43 17:06:39 -2936.475247 0.0046 MDMin: 44 17:06:40 -2936.475229 0.0045 MDMin: 45 17:06:40 -2936.475219 0.0045 MDMin: 46 17:06:41 -2936.475203 0.0044 MDMin: 47 17:06:41 -2936.475182 0.0044 MDMin: 48 17:06:42 -2936.475157 0.0043 MDMin: 49 17:06:43 -2936.475140 0.0042 MDMin: 50 17:06:43 -2936.475133 0.0042 MDMin: 51 17:06:44 -2936.475123 0.0041 MDMin: 52 17:06:44 -2936.475110 0.0040 MDMin: 53 17:06:45 -2936.475096 0.0039 MDMin: 54 17:06:45 -2936.475087 0.0039 MDMin: 55 17:06:46 -2936.475083 0.0038 MDMin: 56 17:06:46 -2936.475080 0.0038 MDMin: 57 17:06:47 -2936.475076 0.0037 MDMin: 58 17:06:47 -2936.475073 0.0037 MDMin: 59 17:06:48 -2936.475073 0.0036 MDMin: 60 17:06:48 -2936.475075 0.0035 MDMin: 61 17:06:49 -2936.475077 0.0035 MDMin: 62 17:06:49 -2936.475082 0.0034 MDMin: 63 17:06:50 -2936.475089 0.0034 MDMin: 64 17:06:50 -2936.475100 0.0033 MDMin: 65 17:06:51 -2936.475110 0.0032 MDMin: 66 17:06:51 -2936.475118 0.0032 MDMin: 67 17:06:51 -2936.475130 0.0031 MDMin: 68 17:06:52 -2936.475149 0.0031 MDMin: 69 17:06:53 -2936.475172 0.0030 MDMin: 70 17:06:53 -2936.475193 0.0029 MDMin: 71 17:06:54 -2936.475208 0.0029 MDMin: 72 17:06:54 -2936.475229 0.0028 MDMin: 73 17:06:55 -2936.475258 0.0027 MDMin: 74 17:06:55 -2936.475295 0.0026 MDMin: 75 17:06:56 -2936.475327 0.0025 MDMin: 76 17:06:56 -2936.475351 0.0025 MDMin: 77 17:06:57 -2936.475381 0.0024 MDMin: 78 17:06:57 -2936.475423 0.0023 MDMin: 79 17:06:57 -2936.475473 0.0022 MDMin: 80 17:06:58 -2936.475499 0.0187 MDMin: 81 17:06:58 -2936.475536 0.0041 MDMin: 82 17:06:59 -2936.475545 0.0166 MDMin: 83 17:06:59 -2936.475578 0.0064 MDMin: 84 17:06:59 -2936.475600 0.0146 MDMin: 85 17:07:00 -2936.475610 0.0076 MDMin: 86 17:07:00 -2936.475639 0.0062 MDMin: 87 17:07:01 -2936.475618 0.0152 MDMin: 88 17:07:01 -2936.475684 0.0120 MDMin: 89 17:07:01 -2936.475675 0.0114 MDMin: 90 17:07:02 -2936.475707 0.0095 MDMin: 91 17:07:02 -2936.475748 0.0126 MDMin: 92 17:07:03 -2936.475759 0.0089 MDMin: 93 17:07:03 -2936.475782 0.0116 MDMin: 94 17:07:04 -2936.475780 0.0095 MDMin: 95 17:07:04 -2936.475815 0.0111 MDMin: 96 17:07:05 -2936.475801 0.0099 MDMin: 97 17:07:05 -2936.475840 0.0082 MDMin: 98 17:07:05 -2936.475804 0.0131 MDMin: 99 17:07:06 -2936.475866 0.0102 MDMin: 100 17:07:06 -2936.475854 0.0121 MDMin: 101 17:07:07 -2936.475900 0.0099 MDMin: 102 17:07:07 -2936.475906 0.0119 MDMin: 103 17:07:07 -2936.475962 0.0093 MDMin: 104 17:07:08 -2936.475940 0.0108 MDMin: 105 17:07:08 -2936.475984 0.0099 MDMin: 106 17:07:09 -2936.475972 0.0104 MDMin: 107 17:07:09 -2936.476007 0.0102 MDMin: 108 17:07:09 -2936.476004 0.0101 MDMin: 109 17:07:10 -2936.476031 0.0104 MDMin: 110 17:07:10 -2936.476035 0.0099 MDMin: 111 17:07:10 -2936.476055 0.0105 MDMin: 112 17:07:11 -2936.476065 0.0097 MDMin: 113 17:07:11 -2936.476080 0.0106 MDMin: 114 17:07:12 -2936.476096 0.0096 MDMin: 115 17:07:12 -2936.476106 0.0106 MDMin: 116 17:07:12 -2936.476127 0.0095 MDMin: 117 17:07:12 -2936.476133 0.0107 MDMin: 118 17:07:12 -2936.476158 0.0094 MDMin: 119 17:07:13 -2936.476160 0.0107 MDMin: 120 17:07:13 -2936.476190 0.0094 MDMin: 121 17:07:14 -2936.476188 0.0108 MDMin: 122 17:07:14 -2936.476222 0.0093 MDMin: 123 17:07:14 -2936.476217 0.0108 MDMin: 124 17:07:15 -2936.476254 0.0092 MDMin: 125 17:07:15 -2936.476247 0.0108 MDMin: 126 17:07:16 -2936.476286 0.0092 MDMin: 127 17:07:16 -2936.476278 0.0108 MDMin: 128 17:07:16 -2936.476319 0.0092 MDMin: 129 17:07:17 -2936.476309 0.0108 MDMin: 130 17:07:17 -2936.476353 0.0091 MDMin: 131 17:07:17 -2936.476342 0.0108 MDMin: 132 17:07:18 -2936.476387 0.0091 MDMin: 133 17:07:18 -2936.476375 0.0108 MDMin: 134 17:07:19 -2936.476422 0.0091 MDMin: 135 17:07:19 -2936.476409 0.0108 MDMin: 136 17:07:19 -2936.476457 0.0090 MDMin: 137 17:07:20 -2936.476443 0.0108 MDMin: 138 17:07:20 -2936.476493 0.0090 MDMin: 139 17:07:21 -2936.476479 0.0108 MDMin: 140 17:07:21 -2936.476529 0.0090 MDMin: 141 17:07:22 -2936.476515 0.0108 MDMin: 142 17:07:22 -2936.476566 0.0090 MDMin: 143 17:07:22 -2936.476552 0.0108 MDMin: 144 17:07:23 -2936.476604 0.0090 MDMin: 145 17:07:23 -2936.476590 0.0108 MDMin: 146 17:07:24 -2936.476643 0.0089 MDMin: 147 17:07:24 -2936.476629 0.0108 MDMin: 148 17:07:25 -2936.476682 0.0089 MDMin: 149 17:07:25 -2936.476668 0.0108 MDMin: 150 17:07:25 -2936.476722 0.0089 MDMin: 151 17:07:26 -2936.476709 0.0108 MDMin: 152 17:07:26 -2936.476762 0.0089 MDMin: 153 17:07:27 -2936.476750 0.0108 MDMin: 154 17:07:27 -2936.476804 0.0089 MDMin: 155 17:07:27 -2936.476792 0.0108 MDMin: 156 17:07:28 -2936.476846 0.0089 MDMin: 157 17:07:28 -2936.476834 0.0108 MDMin: 158 17:07:29 -2936.476888 0.0089 MDMin: 159 17:07:29 -2936.476878 0.0108 MDMin: 160 17:07:29 -2936.476932 0.0089 MDMin: 161 17:07:30 -2936.476922 0.0108 MDMin: 162 17:07:30 -2936.476976 0.0089 MDMin: 163 17:07:30 -2936.476967 0.0108 MDMin: 164 17:07:31 -2936.477021 0.0089 MDMin: 165 17:07:31 -2936.477012 0.0108 MDMin: 166 17:07:31 -2936.477067 0.0090 MDMin: 167 17:07:32 -2936.477059 0.0108 MDMin: 168 17:07:32 -2936.477113 0.0092 MDMin: 169 17:07:33 -2936.477106 0.0107 MDMin: 170 17:07:33 -2936.477160 0.0094 MDMin: 171 17:07:34 -2936.477154 0.0107 MDMin: 172 17:07:34 -2936.477208 0.0096 MDMin: 173 17:07:35 -2936.477202 0.0107 MDMin: 174 17:07:35 -2936.477256 0.0097 MDMin: 175 17:07:35 -2936.477251 0.0107 MDMin: 176 17:07:36 -2936.477305 0.0099 MDMin: 177 17:07:36 -2936.477301 0.0107 MDMin: 178 17:07:36 -2936.477354 0.0101 MDMin: 179 17:07:36 -2936.477351 0.0107 MDMin: 180 17:07:37 -2936.477404 0.0103 MDMin: 181 17:07:37 -2936.477402 0.0107 MDMin: 182 17:07:37 -2936.477455 0.0104 MDMin: 183 17:07:38 -2936.477453 0.0107 MDMin: 184 17:07:38 -2936.477506 0.0106 MDMin: 185 17:07:39 -2936.477505 0.0107 MDMin: 186 17:07:39 -2936.477558 0.0108 MDMin: 187 17:07:40 -2936.477557 0.0107 MDMin: 188 17:07:40 -2936.477610 0.0110 MDMin: 189 17:07:41 -2936.477610 0.0106 MDMin: 190 17:07:41 -2936.477662 0.0111 MDMin: 191 17:07:41 -2936.477663 0.0106 MDMin: 192 17:07:42 -2936.477715 0.0113 MDMin: 193 17:07:42 -2936.477717 0.0106 MDMin: 194 17:07:42 -2936.477768 0.0115 MDMin: 195 17:07:43 -2936.477771 0.0106 MDMin: 196 17:07:43 -2936.477821 0.0116 MDMin: 197 17:07:44 -2936.477825 0.0106 MDMin: 198 17:07:44 -2936.477875 0.0118 MDMin: 199 17:07:44 -2936.477879 0.0106 MDMin: 200 17:07:45 -2936.477929 0.0119 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2936.476530 Iterations: 14 Function evaluations: 28 Formation Energy: 1.7514255208538998 Migration Energy: 0.42205189353899186 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.42671622787474917, 1.754199918424547] [6, 0.42196604284777095, 1.752215200110868] [7, 0.42205189353899186, 1.7514255208538998] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.42671622787474917, 0.42196604284777095] Fitting Results: (array([0.41544106, 1.40939556]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.42196604284777095, 0.42205189353899186] Fitting Results: (array([ 0.42219791, -0.05008272]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.42671622787474917, 0.42196604284777095, 0.42205189353899186] Fitting Results: (array([0.41847014, 0.98576156]), array([1.7708102e-06]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.754199918424547, 1.752215200110868] Fitting Results: (array([1.74948894, 0.58887247]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.752215200110868, 1.7514255208538998] Fitting Results: (array([1.75008244, 0.46067525]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.754199918424547, 1.752215200110868, 1.7514255208538998] Fitting Results: (array([1.74975501, 0.55166143]), array([1.36626182e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.4221979073130369, 0.0037277671855047156] Vacancy Formation Energy: [1.7500824443223635, 0.00032743849798921865] 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" 0.4221979073130369 "source-unit" "eV" "source-std-uncert-value" 0.0037277671855047156 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.7500824443223635 "source-unit" "eV" "source-std-uncert-value" 0.00032743849798921865 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.58000002225753 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]