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_WuLeeSu_2017_NiFe__MO_321233176498_002 bcc [2.863657325506211] 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 17:07:30 -1065.838761 0.8468 MDMin: 1 17:07:31 -1065.938018 0.6146 MDMin: 2 17:07:31 -1066.079917 0.2665 MDMin: 3 17:07:32 -1066.137436 0.1323 MDMin: 4 17:07:32 -1066.153527 0.0955 MDMin: 5 17:07:33 -1066.155379 0.0630 MDMin: 6 17:07:34 -1066.157912 0.0437 MDMin: 7 17:07:34 -1066.158883 0.0360 MDMin: 8 17:07:34 -1066.159441 0.0298 MDMin: 9 17:07:35 -1066.159945 0.0341 MDMin: 10 17:07:36 -1066.160037 0.0208 MDMin: 11 17:07:36 -1066.160132 0.0204 MDMin: 12 17:07:36 -1066.160306 0.0168 MDMin: 13 17:07:37 -1066.160387 0.0157 MDMin: 14 17:07:38 -1066.160469 0.0134 MDMin: 15 17:07:39 -1066.160507 0.0146 MDMin: 16 17:07:39 -1066.160579 0.0118 MDMin: 17 17:07:40 -1066.160615 0.0127 MDMin: 18 17:07:40 -1066.160651 0.0113 MDMin: 19 17:07:41 -1066.160692 0.0121 MDMin: 20 17:07:42 -1066.160711 0.0109 MDMin: 21 17:07:43 -1066.160742 0.0089 MDMin: 22 17:07:44 -1066.160772 0.0151 MDMin: 23 17:07:44 -1066.160804 0.0113 MDMin: 24 17:07:45 -1066.160838 0.0124 MDMin: 25 17:07:46 -1066.160849 0.0106 MDMin: 26 17:07:46 -1066.160879 0.0075 MDMin: 27 17:07:47 -1066.160908 0.0160 MDMin: 28 17:07:48 -1066.160924 0.0137 MDMin: 29 17:07:48 -1066.160964 0.0093 MDMin: 30 17:07:50 -1066.160971 0.0098 MDMin: 31 17:07:51 -1066.160981 0.0096 MDMin: 32 17:07:52 -1066.160989 0.0086 MDMin: 33 17:07:53 -1066.161007 0.0124 MDMin: 34 17:07:54 -1066.161019 0.0071 MDMin: 35 17:07:54 -1066.161023 0.0116 MDMin: 36 17:07:55 -1066.161038 0.0083 MDMin: 37 17:07:55 -1066.161044 0.0074 MDMin: 38 17:07:55 -1066.161056 0.0134 MDMin: 39 17:07:56 -1066.161068 0.0115 MDMin: 40 17:07:57 -1066.161096 0.0104 MDMin: 41 17:07:57 -1066.161104 0.0089 MDMin: 42 17:07:59 -1066.161122 0.0120 MDMin: 43 17:08:00 -1066.161132 0.0073 MDMin: 44 17:08:01 -1066.161136 0.0113 MDMin: 45 17:08:01 -1066.161148 0.0082 MDMin: 46 17:08:02 -1066.161154 0.0074 MDMin: 47 17:08:03 -1066.161166 0.0132 MDMin: 48 17:08:05 -1066.161177 0.0114 MDMin: 49 17:08:05 -1066.161203 0.0104 MDMin: 50 17:08:07 -1066.161210 0.0089 MDMin: 51 17:08:08 -1066.161227 0.0119 MDMin: 52 17:08:09 -1066.161236 0.0072 MDMin: 53 17:08:11 -1066.161240 0.0112 MDMin: 54 17:08:12 -1066.161251 0.0081 MDMin: 55 17:08:12 -1066.161256 0.0073 MDMin: 56 17:08:12 -1066.161267 0.0132 MDMin: 57 17:08:13 -1066.161278 0.0113 MDMin: 58 17:08:13 -1066.161302 0.0103 MDMin: 59 17:08:13 -1066.161309 0.0089 MDMin: 60 17:08:14 -1066.161324 0.0119 MDMin: 61 17:08:15 -1066.161333 0.0072 MDMin: 62 17:08:15 -1066.161336 0.0111 MDMin: 63 17:08:16 -1066.161347 0.0081 MDMin: 64 17:08:17 -1066.161352 0.0072 MDMin: 65 17:08:18 -1066.161360 0.0132 MDMin: 66 17:08:19 -1066.161370 0.0113 MDMin: 67 17:08:20 -1066.161395 0.0103 MDMin: 68 17:08:21 -1066.161401 0.0088 MDMin: 69 17:08:23 -1066.161414 0.0118 MDMin: 70 17:08:24 -1066.161423 0.0101 MDMin: 71 17:08:25 -1066.161440 0.0109 MDMin: 72 17:08:26 -1066.161446 0.0093 MDMin: 73 17:08:26 -1066.161462 0.0062 MDMin: 74 17:08:28 -1066.161474 0.0160 MDMin: 75 17:08:28 -1066.161485 0.0137 MDMin: 76 17:08:28 -1066.161515 0.0083 MDMin: 77 17:08:28 -1066.161544 0.0150 MDMin: 78 17:08:29 -1066.161552 0.0128 MDMin: 79 17:08:30 -1066.161573 0.0077 MDMin: 80 17:08:30 -1066.161598 0.0050 MDMin: 81 17:08:31 -1066.161597 0.0180 MDMin: 82 17:08:33 -1066.161610 0.0156 MDMin: 83 17:08:34 -1066.161643 0.0100 MDMin: 84 17:08:35 -1066.161684 0.0062 MDMin: 85 17:08:36 -1066.161707 0.0180 MDMin: 86 17:08:37 -1066.161718 0.0155 MDMin: 87 17:08:38 -1066.161745 0.0095 MDMin: 88 17:08:39 -1066.161777 0.0061 MDMin: 89 17:08:40 -1066.161797 0.0031 MDMin: 90 17:08:41 -1066.161790 0.0190 MDMin: 91 17:08:42 -1066.161803 0.0164 MDMin: 92 17:08:43 -1066.161836 0.0111 MDMin: 93 17:08:44 -1066.161874 0.0065 MDMin: 94 17:08:46 -1066.161896 0.0039 MDMin: 95 17:08:47 -1066.161899 0.0033 MDMin: 96 17:08:48 -1066.161902 0.0027 MDMin: 97 17:08:49 -1066.161889 0.0187 MDMin: 98 17:08:50 -1066.161906 0.0148 MDMin: 99 17:08:50 -1066.161936 0.0095 MDMin: 100 17:08:51 -1066.161965 0.0054 MDMin: 101 17:08:52 -1066.161977 0.0028 MDMin: 102 17:08:53 -1066.161973 0.0032 MDMin: 103 17:08:54 -1066.161973 0.0017 MDMin: 104 17:08:54 -1066.161970 0.0014 MDMin: 105 17:08:55 -1066.161968 0.0013 MDMin: 106 17:08:56 -1066.161965 0.0192 MDMin: 107 17:08:57 -1066.161989 0.0144 MDMin: 108 17:08:58 -1066.162027 0.0094 MDMin: 109 17:08:59 -1066.162060 0.0049 MDMin: 110 17:09:00 -1066.162071 0.0030 MDMin: 111 17:09:01 -1066.162046 0.0196 MDMin: 112 17:09:01 -1066.162063 0.0160 MDMin: 113 17:09:01 -1066.162096 0.0110 MDMin: 114 17:09:02 -1066.162128 0.0059 MDMin: 115 17:09:02 -1066.162141 0.0032 MDMin: 116 17:09:04 -1066.162137 0.0030 MDMin: 117 17:09:05 -1066.162136 0.0021 MDMin: 118 17:09:06 -1066.162132 0.0017 MDMin: 119 17:09:07 -1066.162130 0.0016 MDMin: 120 17:09:08 -1066.162126 0.0013 MDMin: 121 17:09:09 -1066.162119 0.0011 MDMin: 122 17:09:10 -1066.162111 0.0010 MDMin: 123 17:09:11 -1066.162109 0.0009 Optimization terminated successfully. Current function value: 1066.161832 Iterations: 18 Function evaluations: 36 Formation Energy: 1.700300568727016 Migration Energy: 0.34787029627000265 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:09:17 -1846.621605 0.8500 MDMin: 1 17:09:18 -1846.721221 0.6163 MDMin: 2 17:09:18 -1846.863250 0.2666 MDMin: 3 17:09:20 -1846.920780 0.1321 MDMin: 4 17:09:20 -1846.936847 0.0950 MDMin: 5 17:09:21 -1846.938655 0.0639 MDMin: 6 17:09:22 -1846.941307 0.0441 MDMin: 7 17:09:23 -1846.942497 0.0362 MDMin: 8 17:09:24 -1846.943228 0.0296 MDMin: 9 17:09:26 -1846.943815 0.0371 MDMin: 10 17:09:27 -1846.943915 0.0209 MDMin: 11 17:09:27 -1846.944046 0.0206 MDMin: 12 17:09:28 -1846.944241 0.0170 MDMin: 13 17:09:29 -1846.944338 0.0161 MDMin: 14 17:09:29 -1846.944441 0.0136 MDMin: 15 17:09:30 -1846.944482 0.0144 MDMin: 16 17:09:31 -1846.944568 0.0121 MDMin: 17 17:09:31 -1846.944609 0.0126 MDMin: 18 17:09:31 -1846.944663 0.0112 MDMin: 19 17:09:32 -1846.944708 0.0119 MDMin: 20 17:09:33 -1846.944742 0.0112 MDMin: 21 17:09:34 -1846.944785 0.0087 MDMin: 22 17:09:34 -1846.944814 0.0162 MDMin: 23 17:09:35 -1846.944864 0.0100 MDMin: 24 17:09:36 -1846.944908 0.0147 MDMin: 25 17:09:37 -1846.944926 0.0114 MDMin: 26 17:09:38 -1846.944962 0.0074 MDMin: 27 17:09:39 -1846.944996 0.0166 MDMin: 28 17:09:40 -1846.945011 0.0143 MDMin: 29 17:09:40 -1846.945051 0.0088 MDMin: 30 17:09:42 -1846.945082 0.0152 MDMin: 31 17:09:44 -1846.945092 0.0130 MDMin: 32 17:09:45 -1846.945121 0.0077 MDMin: 33 17:09:45 -1846.945157 0.0054 MDMin: 34 17:09:46 -1846.945181 0.0184 MDMin: 35 17:09:48 -1846.945197 0.0160 MDMin: 36 17:09:49 -1846.945237 0.0100 MDMin: 37 17:09:50 -1846.945289 0.0065 MDMin: 38 17:09:51 -1846.945314 0.0183 MDMin: 39 17:09:52 -1846.945327 0.0159 MDMin: 40 17:09:54 -1846.945359 0.0097 MDMin: 41 17:09:55 -1846.945399 0.0062 MDMin: 42 17:09:56 -1846.945432 0.0032 MDMin: 43 17:09:57 -1846.945447 0.0025 MDMin: 44 17:09:57 -1846.945449 0.0017 MDMin: 45 17:09:57 -1846.945452 0.0015 MDMin: 46 17:09:59 -1846.945451 0.0196 MDMin: 47 17:10:00 -1846.945479 0.0148 MDMin: 48 17:10:00 -1846.945525 0.0099 MDMin: 49 17:10:01 -1846.945573 0.0052 MDMin: 50 17:10:02 -1846.945605 0.0031 MDMin: 51 17:10:03 -1846.945597 0.0199 MDMin: 52 17:10:04 -1846.945615 0.0167 MDMin: 53 17:10:05 -1846.945653 0.0116 MDMin: 54 17:10:06 -1846.945694 0.0063 MDMin: 55 17:10:07 -1846.945720 0.0034 MDMin: 56 17:10:08 -1846.945723 0.0029 MDMin: 57 17:10:09 -1846.945723 0.0028 MDMin: 58 17:10:10 -1846.945725 0.0023 MDMin: 59 17:10:10 -1846.945726 0.0018 MDMin: 60 17:10:11 -1846.945726 0.0014 MDMin: 61 17:10:12 -1846.945725 0.0012 MDMin: 62 17:10:13 -1846.945725 0.0011 MDMin: 63 17:10:13 -1846.945725 0.0010 Optimization terminated successfully. Current function value: 1846.945497 Iterations: 18 Function evaluations: 36 Formation Energy: 1.6980657017820704 Migration Energy: 0.3464422109007046 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:10:16 -2936.282645 0.8516 MDMin: 1 17:10:16 -2936.382416 0.6174 MDMin: 2 17:10:17 -2936.524475 0.2666 MDMin: 3 17:10:19 -2936.582024 0.1323 MDMin: 4 17:10:21 -2936.598069 0.0949 MDMin: 5 17:10:22 -2936.599814 0.0653 MDMin: 6 17:10:23 -2936.602493 0.0444 MDMin: 7 17:10:24 -2936.603755 0.0362 MDMin: 8 17:10:24 -2936.604537 0.0294 MDMin: 9 17:10:26 -2936.605163 0.0403 MDMin: 10 17:10:27 -2936.605264 0.0207 MDMin: 11 17:10:28 -2936.605418 0.0205 MDMin: 12 17:10:29 -2936.605624 0.0170 MDMin: 13 17:10:31 -2936.605741 0.0162 MDMin: 14 17:10:33 -2936.605858 0.0136 MDMin: 15 17:10:34 -2936.605901 0.0144 MDMin: 16 17:10:35 -2936.605999 0.0122 MDMin: 17 17:10:36 -2936.606045 0.0128 MDMin: 18 17:10:38 -2936.606114 0.0118 MDMin: 19 17:10:38 -2936.606162 0.0122 MDMin: 20 17:10:39 -2936.606207 0.0117 MDMin: 21 17:10:40 -2936.606258 0.0118 MDMin: 22 17:10:42 -2936.606284 0.0115 MDMin: 23 17:10:43 -2936.606325 0.0082 MDMin: 24 17:10:44 -2936.606364 0.0163 MDMin: 25 17:10:45 -2936.606415 0.0094 MDMin: 26 17:10:46 -2936.606451 0.0152 MDMin: 27 17:10:48 -2936.606476 0.0106 MDMin: 28 17:10:49 -2936.606515 0.0068 MDMin: 29 17:10:50 -2936.606555 0.0173 MDMin: 30 17:10:51 -2936.606579 0.0135 MDMin: 31 17:10:52 -2936.606624 0.0107 MDMin: 32 17:10:53 -2936.606631 0.0085 MDMin: 33 17:10:54 -2936.606641 0.0111 MDMin: 34 17:10:55 -2936.606652 0.0086 MDMin: 35 17:10:56 -2936.606673 0.0132 MDMin: 36 17:10:57 -2936.606684 0.0064 MDMin: 37 17:10:59 -2936.606689 0.0126 MDMin: 38 17:10:59 -2936.606706 0.0098 MDMin: 39 17:11:00 -2936.606728 0.0125 MDMin: 40 17:11:01 -2936.606736 0.0107 MDMin: 41 17:11:03 -2936.606757 0.0066 MDMin: 42 17:11:04 -2936.606781 0.0158 MDMin: 43 17:11:05 -2936.606793 0.0136 MDMin: 44 17:11:07 -2936.606824 0.0081 MDMin: 45 17:11:08 -2936.606848 0.0151 MDMin: 46 17:11:10 -2936.606857 0.0130 MDMin: 47 17:11:11 -2936.606880 0.0076 MDMin: 48 17:11:12 -2936.606909 0.0051 MDMin: 49 17:11:13 -2936.606925 0.0181 MDMin: 50 17:11:13 -2936.606938 0.0157 MDMin: 51 17:11:14 -2936.606973 0.0100 MDMin: 52 17:11:15 -2936.607017 0.0063 MDMin: 53 17:11:15 -2936.607036 0.0181 MDMin: 54 17:11:16 -2936.607048 0.0157 MDMin: 55 17:11:17 -2936.607076 0.0095 MDMin: 56 17:11:17 -2936.607110 0.0061 MDMin: 57 17:11:19 -2936.607135 0.0032 MDMin: 58 17:11:20 -2936.607142 0.0191 MDMin: 59 17:11:21 -2936.607156 0.0166 MDMin: 60 17:11:22 -2936.607191 0.0112 MDMin: 61 17:11:23 -2936.607232 0.0066 MDMin: 62 17:11:24 -2936.607259 0.0039 MDMin: 63 17:11:25 -2936.607264 0.0033 MDMin: 64 17:11:26 -2936.607260 0.0180 MDMin: 65 17:11:28 -2936.607278 0.0137 MDMin: 66 17:11:29 -2936.607307 0.0081 MDMin: 67 17:11:30 -2936.607334 0.0049 MDMin: 68 17:11:31 -2936.607345 0.0026 MDMin: 69 17:11:32 -2936.607328 0.0193 MDMin: 70 17:11:33 -2936.607344 0.0162 MDMin: 71 17:11:34 -2936.607379 0.0111 MDMin: 72 17:11:36 -2936.607417 0.0062 MDMin: 73 17:11:37 -2936.607441 0.0033 MDMin: 74 17:11:38 -2936.607443 0.0034 MDMin: 75 17:11:40 -2936.607443 0.0022 MDMin: 76 17:11:41 -2936.607437 0.0190 MDMin: 77 17:11:42 -2936.607455 0.0150 MDMin: 78 17:11:43 -2936.607487 0.0097 MDMin: 79 17:11:44 -2936.607517 0.0055 MDMin: 80 17:11:46 -2936.607528 0.0030 MDMin: 81 17:11:48 -2936.607526 0.0023 MDMin: 82 17:11:48 -2936.607525 0.0021 MDMin: 83 17:11:49 -2936.607522 0.0018 MDMin: 84 17:11:51 -2936.607519 0.0015 MDMin: 85 17:11:52 -2936.607512 0.0191 MDMin: 86 17:11:53 -2936.607534 0.0145 MDMin: 87 17:11:54 -2936.607570 0.0095 MDMin: 88 17:11:55 -2936.607601 0.0052 MDMin: 89 17:11:56 -2936.607613 0.0030 MDMin: 90 17:11:56 -2936.607589 0.0194 MDMin: 91 17:11:57 -2936.607602 0.0165 MDMin: 92 17:11:58 -2936.607633 0.0114 MDMin: 93 17:11:59 -2936.607664 0.0064 MDMin: 94 17:12:00 -2936.607678 0.0036 MDMin: 95 17:12:01 -2936.607677 0.0030 MDMin: 96 17:12:02 -2936.607676 0.0028 MDMin: 97 17:12:03 -2936.607673 0.0023 MDMin: 98 17:12:04 -2936.607667 0.0017 MDMin: 99 17:12:06 -2936.607661 0.0013 MDMin: 100 17:12:08 -2936.607658 0.0012 MDMin: 101 17:12:09 -2936.607652 0.0011 MDMin: 102 17:12:10 -2936.607638 0.0193 MDMin: 103 17:12:12 -2936.607660 0.0147 MDMin: 104 17:12:13 -2936.607694 0.0098 MDMin: 105 17:12:14 -2936.607724 0.0051 MDMin: 106 17:12:15 -2936.607731 0.0031 MDMin: 107 17:12:16 -2936.607719 0.0194 MDMin: 108 17:12:17 -2936.607735 0.0162 MDMin: 109 17:12:18 -2936.607766 0.0111 MDMin: 110 17:12:19 -2936.607797 0.0062 MDMin: 111 17:12:20 -2936.607809 0.0033 MDMin: 112 17:12:21 -2936.607804 0.0024 MDMin: 113 17:12:22 -2936.607802 0.0022 MDMin: 114 17:12:23 -2936.607798 0.0018 MDMin: 115 17:12:24 -2936.607795 0.0016 MDMin: 116 17:12:24 -2936.607786 0.0190 MDMin: 117 17:12:25 -2936.607807 0.0143 MDMin: 118 17:12:26 -2936.607839 0.0093 MDMin: 119 17:12:27 -2936.607864 0.0050 MDMin: 120 17:12:28 -2936.607867 0.0029 MDMin: 121 17:12:29 -2936.607838 0.0193 MDMin: 122 17:12:30 -2936.607853 0.0160 MDMin: 123 17:12:31 -2936.607883 0.0110 MDMin: 124 17:12:32 -2936.607911 0.0061 MDMin: 125 17:12:33 -2936.607921 0.0033 MDMin: 126 17:12:34 -2936.607914 0.0029 MDMin: 127 17:12:36 -2936.607912 0.0022 MDMin: 128 17:12:37 -2936.607907 0.0018 MDMin: 129 17:12:38 -2936.607905 0.0017 MDMin: 130 17:12:39 -2936.607898 0.0013 MDMin: 131 17:12:40 -2936.607887 0.0191 MDMin: 132 17:12:40 -2936.607907 0.0145 MDMin: 133 17:12:41 -2936.607938 0.0096 MDMin: 134 17:12:43 -2936.607962 0.0051 MDMin: 135 17:12:44 -2936.607964 0.0031 MDMin: 136 17:12:44 -2936.607948 0.0191 MDMin: 137 17:12:45 -2936.607959 0.0165 MDMin: 138 17:12:46 -2936.607987 0.0113 MDMin: 139 17:12:47 -2936.608013 0.0066 MDMin: 140 17:12:48 -2936.608024 0.0040 MDMin: 141 17:12:49 -2936.608022 0.0032 MDMin: 142 17:12:50 -2936.608019 0.0028 MDMin: 143 17:12:51 -2936.608013 0.0022 MDMin: 144 17:12:52 -2936.607994 0.0187 MDMin: 145 17:12:53 -2936.608010 0.0149 MDMin: 146 17:12:54 -2936.608037 0.0097 MDMin: 147 17:12:56 -2936.608060 0.0055 MDMin: 148 17:12:56 -2936.608062 0.0029 MDMin: 149 17:12:58 -2936.608038 0.0190 MDMin: 150 17:12:59 -2936.608049 0.0166 MDMin: 151 17:13:00 -2936.608075 0.0112 MDMin: 152 17:13:02 -2936.608101 0.0066 MDMin: 153 17:13:03 -2936.608110 0.0037 MDMin: 154 17:13:04 -2936.608106 0.0029 MDMin: 155 17:13:05 -2936.608104 0.0028 MDMin: 156 17:13:06 -2936.608099 0.0023 MDMin: 157 17:13:07 -2936.608091 0.0018 MDMin: 158 17:13:08 -2936.608074 0.0187 MDMin: 159 17:13:09 -2936.608091 0.0145 MDMin: 160 17:13:09 -2936.608118 0.0094 MDMin: 161 17:13:10 -2936.608139 0.0053 MDMin: 162 17:13:11 -2936.608138 0.0029 MDMin: 163 17:13:12 -2936.608124 0.0188 MDMin: 164 17:13:13 -2936.608134 0.0163 MDMin: 165 17:13:14 -2936.608159 0.0108 MDMin: 166 17:13:15 -2936.608181 0.0066 MDMin: 167 17:13:16 -2936.608188 0.0043 MDMin: 168 17:13:18 -2936.608187 0.0037 MDMin: 169 17:13:19 -2936.608183 0.0029 MDMin: 170 17:13:19 -2936.608166 0.0181 MDMin: 171 17:13:20 -2936.608178 0.0148 MDMin: 172 17:13:21 -2936.608201 0.0094 MDMin: 173 17:13:22 -2936.608219 0.0056 MDMin: 174 17:13:23 -2936.608219 0.0030 MDMin: 175 17:13:25 -2936.608187 0.0187 MDMin: 176 17:13:25 -2936.608197 0.0163 MDMin: 177 17:13:26 -2936.608221 0.0108 MDMin: 178 17:13:28 -2936.608244 0.0065 MDMin: 179 17:13:29 -2936.608250 0.0038 MDMin: 180 17:13:30 -2936.608245 0.0030 MDMin: 181 17:13:31 -2936.608243 0.0027 MDMin: 182 17:13:32 -2936.608236 0.0022 MDMin: 183 17:13:33 -2936.608220 0.0185 MDMin: 184 17:13:34 -2936.608235 0.0147 MDMin: 185 17:13:37 -2936.608259 0.0094 MDMin: 186 17:13:38 -2936.608278 0.0054 MDMin: 187 17:13:39 -2936.608275 0.0029 MDMin: 188 17:13:40 -2936.608247 0.0188 MDMin: 189 17:13:41 -2936.608257 0.0163 MDMin: 190 17:13:42 -2936.608281 0.0109 MDMin: 191 17:13:43 -2936.608303 0.0065 MDMin: 192 17:13:44 -2936.608308 0.0038 MDMin: 193 17:13:45 -2936.608304 0.0030 MDMin: 194 17:13:46 -2936.608301 0.0028 MDMin: 195 17:13:48 -2936.608294 0.0023 MDMin: 196 17:13:49 -2936.608277 0.0185 MDMin: 197 17:13:50 -2936.608291 0.0146 MDMin: 198 17:13:51 -2936.608315 0.0094 MDMin: 199 17:13:52 -2936.608333 0.0054 MDMin: 200 17:13:53 -2936.608329 0.0029 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2936.608065 Iterations: 18 Function evaluations: 36 Formation Energy: 1.697192010661638 Migration Energy: 0.3447505013277805 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.34787029627000265, 1.700300568727016] [6, 0.3464422109007046, 1.6980657017820704] [7, 0.3447505013277805, 1.697192010661638] [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: [0.34787029627000265, 0.3464422109007046] Fitting Results: (array([0.34448056, 0.42371764]), 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: [0.3464422109007046, 0.3447505013277805] Fitting Results: (array([0.34187326, 0.98689275]), 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: [0.34787029627000265, 0.3464422109007046, 0.3447505013277805] Fitting Results: (array([0.34331171, 0.58718709]), array([2.63671778e-07]), 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: [1.700300568727016, 1.6980657017820704] Fitting Results: (array([1.69499583, 0.66309239]), 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: [1.6980657017820704, 1.697192010661638] Fitting Results: (array([1.69570605, 0.50968526]), 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: [1.700300568727016, 1.6980657017820704, 1.697192010661638] Fitting Results: (array([1.69531422, 0.61856382]), array([1.95644592e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3418732629990277, 0.0014384494237834056] Vacancy Formation Energy: [1.695706047811139, 0.00039182910891266687] 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" 0.3418732629990277 "source-unit" "eV" "source-std-uncert-value" 0.0014384494237834056 } "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" 2.863657325506211 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657325506211 "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" 1.695706047811139 "source-unit" "eV" "source-std-uncert-value" 0.00039182910891266687 } "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" 2.863657325506211 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657325506211 "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" -8.580000022454428 "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" 2.863657325506211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657325506211 "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" ] } } ]