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: Zn SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 hcp [2.83479097634554, 4.6291942796618075] 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 15:49:37 -327.480630 2.5447 MDMin: 1 15:49:38 -327.892335 1.4553 MDMin: 2 15:49:39 -328.187075 0.4208 MDMin: 3 15:49:39 -328.244721 0.1958 MDMin: 4 15:49:40 -328.273149 0.1575 MDMin: 5 15:49:40 -328.281226 0.2007 MDMin: 6 15:49:41 -328.295060 0.0694 MDMin: 7 15:49:41 -328.301041 0.0664 MDMin: 8 15:49:42 -328.305295 0.0800 MDMin: 9 15:49:42 -328.308182 0.0798 MDMin: 10 15:49:42 -328.309691 0.0390 MDMin: 11 15:49:42 -328.311580 0.0536 MDMin: 12 15:49:42 -328.313567 0.1147 MDMin: 13 15:49:43 -328.314415 0.0792 MDMin: 14 15:49:43 -328.314824 0.0240 MDMin: 15 15:49:43 -328.315867 0.0233 MDMin: 16 15:49:44 -328.317271 0.0485 MDMin: 17 15:49:45 -328.318402 0.1407 MDMin: 18 15:49:45 -328.318652 0.0167 MDMin: 19 15:49:46 -328.319144 0.0166 MDMin: 20 15:49:46 -328.319837 0.0288 MDMin: 21 15:49:47 -328.320329 0.0526 MDMin: 22 15:49:47 -328.320517 0.0126 MDMin: 23 15:49:48 -328.320876 0.0126 MDMin: 24 15:49:49 -328.321356 0.0183 MDMin: 25 15:49:49 -328.321754 0.0379 MDMin: 26 15:49:50 -328.321882 0.0102 MDMin: 27 15:49:51 -328.322112 0.0112 MDMin: 28 15:49:52 -328.322452 0.0199 MDMin: 29 15:49:53 -328.322729 0.0409 MDMin: 30 15:49:53 -328.322815 0.0094 MDMin: 31 15:49:54 -328.322975 0.0089 MDMin: 32 15:49:54 -328.323194 0.0157 MDMin: 33 15:49:55 -328.323371 0.0254 MDMin: 34 15:49:55 -328.323441 0.0071 MDMin: 35 15:49:56 -328.323561 0.0068 MDMin: 36 15:49:57 -328.323750 0.0110 MDMin: 37 15:49:57 -328.323891 0.0180 MDMin: 38 15:49:58 -328.323950 0.0061 MDMin: 39 15:49:59 -328.324048 0.0059 MDMin: 40 15:50:00 -328.324183 0.0086 MDMin: 41 15:50:00 -328.324311 0.0152 MDMin: 42 15:50:01 -328.324361 0.0058 MDMin: 43 15:50:02 -328.324427 0.0053 MDMin: 44 15:50:02 -328.324535 0.0072 MDMin: 45 15:50:03 -328.324631 0.0123 MDMin: 46 15:50:04 -328.324680 0.0063 MDMin: 47 15:50:04 -328.324731 0.0047 MDMin: 48 15:50:05 -328.324807 0.0060 MDMin: 49 15:50:06 -328.324898 0.0100 MDMin: 50 15:50:07 -328.324943 0.0075 MDMin: 51 15:50:07 -328.324980 0.0039 MDMin: 52 15:50:08 -328.325041 0.0045 MDMin: 53 15:50:09 -328.325126 0.0077 MDMin: 54 15:50:09 -328.325184 0.0101 MDMin: 55 15:50:10 -328.325207 0.0033 MDMin: 56 15:50:11 -328.325261 0.0033 MDMin: 57 15:50:12 -328.325343 0.0044 MDMin: 58 15:50:12 -328.325428 0.0119 MDMin: 59 15:50:13 -328.325456 0.0053 MDMin: 60 15:50:13 -328.325475 0.0028 MDMin: 61 15:50:14 -328.325519 0.0027 MDMin: 62 15:50:15 -328.325592 0.0030 MDMin: 63 15:50:16 -328.325680 0.0052 MDMin: 64 15:50:17 -328.325747 0.0159 MDMin: 65 15:50:17 -328.325775 0.0034 MDMin: 66 15:50:18 -328.325812 0.0029 MDMin: 67 15:50:19 -328.325864 0.0043 MDMin: 68 15:50:20 -328.325900 0.0096 MDMin: 69 15:50:21 -328.325934 0.0038 MDMin: 70 15:50:22 -328.325948 0.0021 MDMin: 71 15:50:22 -328.325976 0.0024 MDMin: 72 15:50:22 -328.326015 0.0044 MDMin: 73 15:50:22 -328.326046 0.0085 MDMin: 74 15:50:22 -328.326056 0.0019 MDMin: 75 15:50:23 -328.326077 0.0019 MDMin: 76 15:50:23 -328.326113 0.0021 MDMin: 77 15:50:24 -328.326155 0.0050 MDMin: 78 15:50:24 -328.326181 0.0096 MDMin: 79 15:50:25 -328.326187 0.0024 MDMin: 80 15:50:25 -328.326207 0.0043 MDMin: 81 15:50:25 -328.326224 0.0050 MDMin: 82 15:50:26 -328.326232 0.0019 MDMin: 83 15:50:27 -328.326246 0.0019 MDMin: 84 15:50:27 -328.326267 0.0035 MDMin: 85 15:50:28 -328.326283 0.0055 MDMin: 86 15:50:29 -328.326290 0.0018 MDMin: 87 15:50:30 -328.326301 0.0019 MDMin: 88 15:50:30 -328.326319 0.0032 MDMin: 89 15:50:31 -328.326335 0.0056 MDMin: 90 15:50:32 -328.326342 0.0020 MDMin: 91 15:50:33 -328.326350 0.0019 MDMin: 92 15:50:34 -328.326364 0.0029 MDMin: 93 15:50:35 -328.326377 0.0047 MDMin: 94 15:50:36 -328.326384 0.0024 MDMin: 95 15:50:37 -328.326390 0.0019 MDMin: 96 15:50:39 -328.326401 0.0024 MDMin: 97 15:50:40 -328.326413 0.0039 MDMin: 98 15:50:41 -328.326419 0.0028 MDMin: 99 15:50:42 -328.326425 0.0017 MDMin: 100 15:50:43 -328.326433 0.0019 MDMin: 101 15:50:44 -328.326444 0.0032 MDMin: 102 15:50:45 -328.326451 0.0034 MDMin: 103 15:50:46 -328.326455 0.0014 MDMin: 104 15:50:47 -328.326462 0.0016 MDMin: 105 15:50:47 -328.326473 0.0024 MDMin: 106 15:50:48 -328.326481 0.0039 MDMin: 107 15:50:50 -328.326485 0.0013 MDMin: 108 15:50:50 -328.326490 0.0016 MDMin: 109 15:50:51 -328.326499 0.0020 MDMin: 110 15:50:52 -328.326507 0.0036 MDMin: 111 15:50:53 -328.326511 0.0013 MDMin: 112 15:50:54 -328.326515 0.0016 MDMin: 113 15:50:55 -328.326521 0.0017 MDMin: 114 15:50:56 -328.326528 0.0028 MDMin: 115 15:50:57 -328.326532 0.0016 MDMin: 116 15:50:58 -328.326535 0.0015 MDMin: 117 15:50:59 -328.326540 0.0016 MDMin: 118 15:51:00 -328.326546 0.0023 MDMin: 119 15:51:00 -328.326550 0.0020 MDMin: 120 15:51:02 -328.326552 0.0014 MDMin: 121 15:51:03 -328.326556 0.0016 MDMin: 122 15:51:03 -328.326562 0.0018 MDMin: 123 15:51:04 -328.326566 0.0025 MDMin: 124 15:51:05 -328.326568 0.0012 MDMin: 125 15:51:06 -328.326571 0.0016 MDMin: 126 15:51:07 -328.326576 0.0018 MDMin: 127 15:51:07 -328.326581 0.0025 MDMin: 128 15:51:08 -328.326583 0.0012 MDMin: 129 15:51:09 -328.326585 0.0015 MDMin: 130 15:51:09 -328.326589 0.0016 MDMin: 131 15:51:11 -328.326593 0.0021 MDMin: 132 15:51:11 -328.326595 0.0013 MDMin: 133 15:51:12 -328.326597 0.0015 MDMin: 134 15:51:12 -328.326599 0.0016 MDMin: 135 15:51:14 -328.326603 0.0017 MDMin: 136 15:51:14 -328.326605 0.0014 MDMin: 137 15:51:15 -328.326606 0.0014 MDMin: 138 15:51:17 -328.326608 0.0015 MDMin: 139 15:51:17 -328.326611 0.0017 MDMin: 140 15:51:18 -328.326613 0.0017 MDMin: 141 15:51:18 -328.326615 0.0011 MDMin: 142 15:51:19 -328.326616 0.0016 MDMin: 143 15:51:19 -328.326619 0.0016 MDMin: 144 15:51:21 -328.326621 0.0016 MDMin: 145 15:51:21 -328.326622 0.0012 MDMin: 146 15:51:22 -328.326624 0.0015 MDMin: 147 15:51:23 -328.326626 0.0016 MDMin: 148 15:51:23 -328.326628 0.0016 MDMin: 149 15:51:24 -328.326629 0.0013 MDMin: 150 15:51:24 -328.326630 0.0015 MDMin: 151 15:51:25 -328.326631 0.0016 MDMin: 152 15:51:25 -328.326633 0.0016 MDMin: 153 15:51:26 -328.326634 0.0013 MDMin: 154 15:51:27 -328.326635 0.0014 MDMin: 155 15:51:27 -328.326636 0.0015 MDMin: 156 15:51:27 -328.326638 0.0016 MDMin: 157 15:51:28 -328.326639 0.0014 MDMin: 158 15:51:28 -328.326640 0.0010 Optimization terminated successfully. Current function value: 328.323095 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5999833418869116 Migration Energy: 1.0010834085757665 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:51:32 -568.619047 2.5613 MDMin: 1 15:51:33 -569.035754 1.4606 MDMin: 2 15:51:34 -569.330984 0.4139 MDMin: 3 15:51:35 -569.389297 0.1820 MDMin: 4 15:51:36 -569.419671 0.1475 MDMin: 5 15:51:37 -569.426602 0.1866 MDMin: 6 15:51:38 -569.441071 0.0696 MDMin: 7 15:51:39 -569.446274 0.0802 MDMin: 8 15:51:41 -569.449432 0.0780 MDMin: 9 15:51:41 -569.452262 0.0376 MDMin: 10 15:51:42 -569.454404 0.0438 MDMin: 11 15:51:43 -569.456657 0.0893 MDMin: 12 15:51:44 -569.458009 0.1067 MDMin: 13 15:51:45 -569.458603 0.0230 MDMin: 14 15:51:46 -569.459794 0.0235 MDMin: 15 15:51:47 -569.461245 0.0458 MDMin: 16 15:51:48 -569.462270 0.1033 MDMin: 17 15:51:49 -569.462668 0.0180 MDMin: 18 15:51:50 -569.463338 0.0195 MDMin: 19 15:51:51 -569.464107 0.0387 MDMin: 20 15:51:52 -569.464567 0.0402 MDMin: 21 15:51:53 -569.464770 0.0129 MDMin: 22 15:51:54 -569.465238 0.0125 MDMin: 23 15:51:55 -569.465891 0.0125 MDMin: 24 15:51:56 -569.466597 0.0319 MDMin: 25 15:51:57 -569.466809 0.0220 MDMin: 26 15:51:58 -569.466905 0.0099 MDMin: 27 15:51:59 -569.467173 0.0109 MDMin: 28 15:52:00 -569.467523 0.0179 MDMin: 29 15:52:01 -569.467715 0.0182 MDMin: 30 15:52:01 -569.467813 0.0074 MDMin: 31 15:52:02 -569.468013 0.0070 MDMin: 32 15:52:03 -569.468306 0.0102 MDMin: 33 15:52:04 -569.468581 0.0272 MDMin: 34 15:52:04 -569.468650 0.0079 MDMin: 35 15:52:05 -569.468746 0.0064 MDMin: 36 15:52:06 -569.468897 0.0082 MDMin: 37 15:52:07 -569.469068 0.0177 MDMin: 38 15:52:08 -569.469151 0.0116 MDMin: 39 15:52:09 -569.469201 0.0049 MDMin: 40 15:52:10 -569.469305 0.0048 MDMin: 41 15:52:11 -569.469476 0.0069 MDMin: 42 15:52:12 -569.469630 0.0203 MDMin: 43 15:52:12 -569.469682 0.0092 MDMin: 44 15:52:13 -569.469712 0.0039 MDMin: 45 15:52:14 -569.469798 0.0040 MDMin: 46 15:52:15 -569.469918 0.0056 MDMin: 47 15:52:16 -569.470045 0.0170 MDMin: 48 15:52:16 -569.470086 0.0095 MDMin: 49 15:52:17 -569.470107 0.0037 MDMin: 50 15:52:18 -569.470169 0.0044 MDMin: 51 15:52:19 -569.470252 0.0081 MDMin: 52 15:52:20 -569.470319 0.0146 MDMin: 53 15:52:20 -569.470341 0.0031 MDMin: 54 15:52:21 -569.470388 0.0029 MDMin: 55 15:52:23 -569.470468 0.0036 MDMin: 56 15:52:23 -569.470552 0.0107 MDMin: 57 15:52:24 -569.470590 0.0109 MDMin: 58 15:52:25 -569.470604 0.0031 MDMin: 59 15:52:26 -569.470650 0.0046 MDMin: 60 15:52:27 -569.470697 0.0085 MDMin: 61 15:52:27 -569.470724 0.0068 MDMin: 62 15:52:28 -569.470742 0.0025 MDMin: 63 15:52:30 -569.470776 0.0029 MDMin: 64 15:52:31 -569.470826 0.0053 MDMin: 65 15:52:32 -569.470869 0.0103 MDMin: 66 15:52:32 -569.470882 0.0023 MDMin: 67 15:52:33 -569.470909 0.0025 MDMin: 68 15:52:35 -569.470949 0.0040 MDMin: 69 15:52:36 -569.470991 0.0088 MDMin: 70 15:52:37 -569.471005 0.0035 MDMin: 71 15:52:38 -569.471021 0.0023 MDMin: 72 15:52:39 -569.471048 0.0028 MDMin: 73 15:52:39 -569.471084 0.0059 MDMin: 74 15:52:40 -569.471104 0.0065 MDMin: 75 15:52:41 -569.471114 0.0017 MDMin: 76 15:52:42 -569.471137 0.0022 MDMin: 77 15:52:43 -569.471174 0.0024 MDMin: 78 15:52:45 -569.471217 0.0057 MDMin: 79 15:52:46 -569.471241 0.0080 MDMin: 80 15:52:47 -569.471248 0.0023 MDMin: 81 15:52:48 -569.471270 0.0035 MDMin: 82 15:52:49 -569.471291 0.0053 MDMin: 83 15:52:50 -569.471301 0.0025 MDMin: 84 15:52:51 -569.471314 0.0022 MDMin: 85 15:52:52 -569.471333 0.0031 MDMin: 86 15:52:53 -569.471352 0.0046 MDMin: 87 15:52:53 -569.471362 0.0028 MDMin: 88 15:52:54 -569.471372 0.0021 MDMin: 89 15:52:55 -569.471388 0.0026 MDMin: 90 15:52:55 -569.471405 0.0040 MDMin: 91 15:52:56 -569.471416 0.0032 MDMin: 92 15:52:56 -569.471425 0.0018 MDMin: 93 15:52:56 -569.471438 0.0021 MDMin: 94 15:52:57 -569.471455 0.0035 MDMin: 95 15:52:57 -569.471466 0.0037 MDMin: 96 15:52:58 -569.471473 0.0016 MDMin: 97 15:52:59 -569.471485 0.0017 MDMin: 98 15:52:59 -569.471501 0.0029 MDMin: 99 15:53:00 -569.471514 0.0041 MDMin: 100 15:53:01 -569.471520 0.0014 MDMin: 101 15:53:02 -569.471530 0.0017 MDMin: 102 15:53:02 -569.471545 0.0025 MDMin: 103 15:53:03 -569.471558 0.0041 MDMin: 104 15:53:04 -569.471564 0.0015 MDMin: 105 15:53:05 -569.471572 0.0016 MDMin: 106 15:53:06 -569.471585 0.0022 MDMin: 107 15:53:07 -569.471596 0.0036 MDMin: 108 15:53:07 -569.471602 0.0017 MDMin: 109 15:53:08 -569.471609 0.0016 MDMin: 110 15:53:09 -569.471619 0.0019 MDMin: 111 15:53:09 -569.471630 0.0031 MDMin: 112 15:53:10 -569.471635 0.0019 MDMin: 113 15:53:11 -569.471641 0.0015 MDMin: 114 15:53:12 -569.471649 0.0017 MDMin: 115 15:53:13 -569.471659 0.0027 MDMin: 116 15:53:14 -569.471665 0.0023 MDMin: 117 15:53:14 -569.471670 0.0015 MDMin: 118 15:53:15 -569.471677 0.0016 MDMin: 119 15:53:16 -569.471687 0.0024 MDMin: 120 15:53:17 -569.471693 0.0028 MDMin: 121 15:53:18 -569.471697 0.0012 MDMin: 122 15:53:19 -569.471703 0.0017 MDMin: 123 15:53:20 -569.471713 0.0021 MDMin: 124 15:53:21 -569.471720 0.0033 MDMin: 125 15:53:22 -569.471724 0.0013 MDMin: 126 15:53:23 -569.471729 0.0016 MDMin: 127 15:53:24 -569.471737 0.0019 MDMin: 128 15:53:24 -569.471744 0.0033 MDMin: 129 15:53:25 -569.471747 0.0013 MDMin: 130 15:53:26 -569.471751 0.0016 MDMin: 131 15:53:26 -569.471758 0.0017 MDMin: 132 15:53:26 -569.471764 0.0029 MDMin: 133 15:53:26 -569.471768 0.0016 MDMin: 134 15:53:27 -569.471771 0.0015 MDMin: 135 15:53:28 -569.471776 0.0016 MDMin: 136 15:53:30 -569.471783 0.0025 MDMin: 137 15:53:31 -569.471786 0.0020 MDMin: 138 15:53:32 -569.471789 0.0014 MDMin: 139 15:53:33 -569.471793 0.0015 MDMin: 140 15:53:34 -569.471799 0.0021 MDMin: 141 15:53:34 -569.471803 0.0024 MDMin: 142 15:53:35 -569.471806 0.0011 MDMin: 143 15:53:36 -569.471809 0.0016 MDMin: 144 15:53:36 -569.471815 0.0018 MDMin: 145 15:53:36 -569.471819 0.0026 MDMin: 146 15:53:37 -569.471822 0.0012 MDMin: 147 15:53:37 -569.471824 0.0016 MDMin: 148 15:53:38 -569.471829 0.0017 MDMin: 149 15:53:39 -569.471834 0.0025 MDMin: 150 15:53:40 -569.471836 0.0013 MDMin: 151 15:53:41 -569.471838 0.0015 MDMin: 152 15:53:42 -569.471842 0.0016 MDMin: 153 15:53:43 -569.471846 0.0022 MDMin: 154 15:53:44 -569.471848 0.0013 MDMin: 155 15:53:45 -569.471850 0.0015 MDMin: 156 15:53:47 -569.471853 0.0015 MDMin: 157 15:53:48 -569.471857 0.0019 MDMin: 158 15:53:48 -569.471859 0.0016 MDMin: 159 15:53:49 -569.471861 0.0014 MDMin: 160 15:53:50 -569.471863 0.0015 MDMin: 161 15:53:51 -569.471867 0.0017 MDMin: 162 15:53:53 -569.471869 0.0018 MDMin: 163 15:53:54 -569.471871 0.0011 MDMin: 164 15:53:55 -569.471872 0.0016 MDMin: 165 15:53:56 -569.471876 0.0015 MDMin: 166 15:53:57 -569.471878 0.0018 MDMin: 167 15:53:58 -569.471879 0.0013 MDMin: 168 15:53:59 -569.471881 0.0015 MDMin: 169 15:54:00 -569.471884 0.0016 MDMin: 170 15:54:01 -569.471886 0.0018 MDMin: 171 15:54:02 -569.471887 0.0013 MDMin: 172 15:54:02 -569.471889 0.0015 MDMin: 173 15:54:03 -569.471891 0.0016 MDMin: 174 15:54:04 -569.471893 0.0017 MDMin: 175 15:54:04 -569.471895 0.0013 MDMin: 176 15:54:06 -569.471896 0.0015 MDMin: 177 15:54:06 -569.471898 0.0015 MDMin: 178 15:54:07 -569.471900 0.0016 MDMin: 179 15:54:08 -569.471901 0.0014 MDMin: 180 15:54:09 -569.471902 0.0014 MDMin: 181 15:54:10 -569.471904 0.0015 MDMin: 182 15:54:11 -569.471906 0.0016 MDMin: 183 15:54:12 -569.471907 0.0014 MDMin: 184 15:54:13 -569.471908 0.0010 MDMin: 185 15:54:14 -569.471909 0.0016 MDMin: 186 15:54:16 -569.471911 0.0014 MDMin: 187 15:54:17 -569.471912 0.0015 MDMin: 188 15:54:18 -569.471913 0.0013 MDMin: 189 15:54:19 -569.471914 0.0015 MDMin: 190 15:54:19 -569.471915 0.0015 MDMin: 191 15:54:21 -569.471917 0.0015 MDMin: 192 15:54:22 -569.471918 0.0014 MDMin: 193 15:54:23 -569.471918 0.0015 MDMin: 194 15:54:24 -569.471920 0.0015 MDMin: 195 15:54:25 -569.471921 0.0015 MDMin: 196 15:54:26 -569.471922 0.0014 MDMin: 197 15:54:27 -569.471923 0.0015 MDMin: 198 15:54:28 -569.471923 0.0015 MDMin: 199 15:54:29 -569.471925 0.0015 MDMin: 200 15:54:31 -569.471925 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 569.468410 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5957685700689126 Migration Energy: 1.0093698854349213 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:54:33 -905.161697 2.5717 MDMin: 1 15:54:34 -905.581560 1.4643 MDMin: 2 15:54:36 -905.877586 0.4131 MDMin: 3 15:54:36 -905.935894 0.1811 MDMin: 4 15:54:38 -905.967241 0.1436 MDMin: 5 15:54:38 -905.974515 0.1807 MDMin: 6 15:54:40 -905.988907 0.0640 MDMin: 7 15:54:41 -905.993888 0.0743 MDMin: 8 15:54:43 -905.996873 0.0739 MDMin: 9 15:54:44 -905.999514 0.0369 MDMin: 10 15:54:45 -906.001507 0.0460 MDMin: 11 15:54:46 -906.003640 0.0990 MDMin: 12 15:54:47 -906.004848 0.1072 MDMin: 13 15:54:48 -906.005345 0.0217 MDMin: 14 15:54:49 -906.006483 0.0215 MDMin: 15 15:54:51 -906.007922 0.0503 MDMin: 16 15:54:51 -906.008981 0.1231 MDMin: 17 15:54:53 -906.009318 0.0165 MDMin: 18 15:54:54 -906.009946 0.0175 MDMin: 19 15:54:55 -906.010713 0.0394 MDMin: 20 15:54:56 -906.011211 0.0493 MDMin: 21 15:54:58 -906.011420 0.0121 MDMin: 22 15:54:59 -906.011865 0.0117 MDMin: 23 15:55:00 -906.012503 0.0149 MDMin: 24 15:55:00 -906.013109 0.0340 MDMin: 25 15:55:02 -906.013265 0.0146 MDMin: 26 15:55:03 -906.013434 0.0089 MDMin: 27 15:55:04 -906.013733 0.0114 MDMin: 28 15:55:05 -906.014108 0.0220 MDMin: 29 15:55:06 -906.014323 0.0307 MDMin: 30 15:55:07 -906.014407 0.0071 MDMin: 31 15:55:07 -906.014627 0.0072 MDMin: 32 15:55:08 -906.014939 0.0138 MDMin: 33 15:55:09 -906.015191 0.0274 MDMin: 34 15:55:10 -906.015256 0.0060 MDMin: 35 15:55:11 -906.015403 0.0057 MDMin: 36 15:55:12 -906.015633 0.0096 MDMin: 37 15:55:13 -906.015839 0.0272 MDMin: 38 15:55:15 -906.015907 0.0090 MDMin: 39 15:55:16 -906.015969 0.0046 MDMin: 40 15:55:17 -906.016090 0.0051 MDMin: 41 15:55:18 -906.016245 0.0124 MDMin: 42 15:55:19 -906.016363 0.0218 MDMin: 43 15:55:20 -906.016399 0.0040 MDMin: 44 15:55:22 -906.016489 0.0042 MDMin: 45 15:55:23 -906.016622 0.0057 MDMin: 46 15:55:24 -906.016764 0.0173 MDMin: 47 15:55:25 -906.016805 0.0078 MDMin: 48 15:55:27 -906.016829 0.0036 MDMin: 49 15:55:27 -906.016891 0.0034 MDMin: 50 15:55:29 -906.016993 0.0051 MDMin: 51 15:55:30 -906.017086 0.0144 MDMin: 52 15:55:31 -906.017120 0.0063 MDMin: 53 15:55:32 -906.017142 0.0027 MDMin: 54 15:55:33 -906.017196 0.0031 MDMin: 55 15:55:34 -906.017271 0.0033 MDMin: 56 15:55:35 -906.017377 0.0049 MDMin: 57 15:55:36 -906.017453 0.0167 MDMin: 58 15:55:38 -906.017486 0.0041 MDMin: 59 15:55:38 -906.017505 0.0027 MDMin: 60 15:55:40 -906.017545 0.0020 MDMin: 61 15:55:41 -906.017598 0.0028 MDMin: 62 15:55:42 -906.017654 0.0082 MDMin: 63 15:55:43 -906.017671 0.0031 MDMin: 64 15:55:44 -906.017683 0.0022 MDMin: 65 15:55:45 -906.017710 0.0024 MDMin: 66 15:55:46 -906.017756 0.0029 MDMin: 67 15:55:48 -906.017810 0.0052 MDMin: 68 15:55:49 -906.017851 0.0114 MDMin: 69 15:55:50 -906.017872 0.0036 MDMin: 70 15:55:51 -906.017895 0.0023 MDMin: 71 15:55:51 -906.017929 0.0034 MDMin: 72 15:55:53 -906.017956 0.0070 MDMin: 73 15:55:53 -906.017985 0.0062 MDMin: 74 15:55:54 -906.017993 0.0020 MDMin: 75 15:55:55 -906.018011 0.0024 MDMin: 76 15:55:56 -906.018038 0.0048 MDMin: 77 15:55:57 -906.018057 0.0069 MDMin: 78 15:55:58 -906.018067 0.0018 MDMin: 79 15:55:58 -906.018082 0.0021 MDMin: 80 15:55:59 -906.018107 0.0025 MDMin: 81 15:55:59 -906.018131 0.0061 MDMin: 82 15:56:00 -906.018142 0.0022 MDMin: 83 15:56:01 -906.018149 0.0017 MDMin: 84 15:56:02 -906.018164 0.0020 MDMin: 85 15:56:03 -906.018185 0.0036 MDMin: 86 15:56:03 -906.018200 0.0048 MDMin: 87 15:56:05 -906.018206 0.0015 MDMin: 88 15:56:07 -906.018218 0.0018 MDMin: 89 15:56:08 -906.018239 0.0022 MDMin: 90 15:56:08 -906.018264 0.0042 MDMin: 91 15:56:09 -906.018280 0.0066 MDMin: 92 15:56:10 -906.018284 0.0017 MDMin: 93 15:56:11 -906.018296 0.0030 MDMin: 94 15:56:11 -906.018309 0.0040 MDMin: 95 15:56:12 -906.018315 0.0017 MDMin: 96 15:56:13 -906.018324 0.0016 MDMin: 97 15:56:14 -906.018335 0.0022 MDMin: 98 15:56:15 -906.018346 0.0029 MDMin: 99 15:56:16 -906.018352 0.0016 MDMin: 100 15:56:17 -906.018360 0.0016 MDMin: 101 15:56:18 -906.018369 0.0021 MDMin: 102 15:56:19 -906.018380 0.0032 MDMin: 103 15:56:20 -906.018386 0.0020 MDMin: 104 15:56:21 -906.018392 0.0016 MDMin: 105 15:56:22 -906.018400 0.0018 MDMin: 106 15:56:24 -906.018410 0.0028 MDMin: 107 15:56:25 -906.018416 0.0022 MDMin: 108 15:56:26 -906.018422 0.0013 MDMin: 109 15:56:27 -906.018429 0.0018 MDMin: 110 15:56:28 -906.018439 0.0026 MDMin: 111 15:56:29 -906.018445 0.0024 MDMin: 112 15:56:30 -906.018450 0.0014 MDMin: 113 15:56:31 -906.018456 0.0017 MDMin: 114 15:56:32 -906.018465 0.0023 MDMin: 115 15:56:33 -906.018472 0.0025 MDMin: 116 15:56:34 -906.018476 0.0014 MDMin: 117 15:56:35 -906.018482 0.0016 MDMin: 118 15:56:36 -906.018491 0.0019 MDMin: 119 15:56:37 -906.018498 0.0025 MDMin: 120 15:56:37 -906.018501 0.0014 MDMin: 121 15:56:39 -906.018507 0.0016 MDMin: 122 15:56:40 -906.018514 0.0017 MDMin: 123 15:56:41 -906.018521 0.0024 MDMin: 124 15:56:42 -906.018525 0.0014 MDMin: 125 15:56:43 -906.018530 0.0016 MDMin: 126 15:56:44 -906.018536 0.0017 MDMin: 127 15:56:45 -906.018543 0.0022 MDMin: 128 15:56:45 -906.018546 0.0014 MDMin: 129 15:56:46 -906.018550 0.0015 MDMin: 130 15:56:47 -906.018556 0.0016 MDMin: 131 15:56:48 -906.018562 0.0020 MDMin: 132 15:56:49 -906.018566 0.0014 MDMin: 133 15:56:50 -906.018570 0.0010 MDMin: 134 15:56:51 -906.018574 0.0017 MDMin: 135 15:56:52 -906.018580 0.0018 MDMin: 136 15:56:53 -906.018584 0.0015 MDMin: 137 15:56:54 -906.018587 0.0014 MDMin: 138 15:56:55 -906.018592 0.0016 MDMin: 139 15:56:56 -906.018597 0.0016 MDMin: 140 15:56:57 -906.018601 0.0016 MDMin: 141 15:56:59 -906.018604 0.0014 MDMin: 142 15:57:00 -906.018608 0.0016 MDMin: 143 15:57:01 -906.018613 0.0017 MDMin: 144 15:57:02 -906.018617 0.0016 MDMin: 145 15:57:03 -906.018620 0.0014 MDMin: 146 15:57:04 -906.018623 0.0015 MDMin: 147 15:57:05 -906.018628 0.0016 MDMin: 148 15:57:06 -906.018632 0.0016 MDMin: 149 15:57:07 -906.018635 0.0014 MDMin: 150 15:57:08 -906.018638 0.0015 MDMin: 151 15:57:10 -906.018642 0.0016 MDMin: 152 15:57:11 -906.018646 0.0016 MDMin: 153 15:57:11 -906.018648 0.0014 MDMin: 154 15:57:13 -906.018651 0.0015 MDMin: 155 15:57:14 -906.018654 0.0016 MDMin: 156 15:57:15 -906.018659 0.0012 MDMin: 157 15:57:16 -906.018661 0.0016 MDMin: 158 15:57:17 -906.018663 0.0013 MDMin: 159 15:57:18 -906.018666 0.0017 MDMin: 160 15:57:19 -906.018670 0.0015 MDMin: 161 15:57:20 -906.018672 0.0015 MDMin: 162 15:57:21 -906.018675 0.0014 MDMin: 163 15:57:21 -906.018677 0.0016 MDMin: 164 15:57:22 -906.018681 0.0016 MDMin: 165 15:57:24 -906.018683 0.0015 MDMin: 166 15:57:24 -906.018685 0.0014 MDMin: 167 15:57:25 -906.018688 0.0015 MDMin: 168 15:57:26 -906.018691 0.0016 MDMin: 169 15:57:28 -906.018693 0.0015 MDMin: 170 15:57:29 -906.018695 0.0014 MDMin: 171 15:57:30 -906.018697 0.0015 MDMin: 172 15:57:31 -906.018700 0.0016 MDMin: 173 15:57:32 -906.018703 0.0015 MDMin: 174 15:57:33 -906.018704 0.0014 MDMin: 175 15:57:34 -906.018707 0.0015 MDMin: 176 15:57:35 -906.018709 0.0016 MDMin: 177 15:57:36 -906.018711 0.0015 MDMin: 178 15:57:37 -906.018713 0.0014 MDMin: 179 15:57:38 -906.018715 0.0015 MDMin: 180 15:57:39 -906.018717 0.0015 MDMin: 181 15:57:39 -906.018719 0.0009 Optimization terminated successfully. Current function value: 906.015201 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5935534990261431 Migration Energy: 1.013938243476673 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0010834085757665, 0.5999833418869116] [6, 1.0093698854349213, 0.5957685700689126] [7, 1.013938243476673, 0.5935534990261431] [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: [1.0010834085757665, 1.0093698854349213] Fitting Results: (array([ 1.02075241, -2.458625 ]), 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: [1.0093698854349213, 1.013938243476673] Fitting Results: (array([ 1.02170805, -2.66504339]), 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: [1.0010834085757665, 1.0093698854349213, 1.013938243476673] Fitting Results: (array([ 1.02118082, -2.51854083]), array([3.5422035e-08]), 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: [0.5999833418869116, 0.5957685700689126] Fitting Results: (array([0.58997905, 1.25053669]), 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: [0.5957685700689126, 0.5935534990261431] Fitting Results: (array([0.58978613, 1.29220617]), 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: [0.5999833418869116, 0.5957685700689126, 0.5935534990261431] Fitting Results: (array([0.58989257, 1.26263184]), array([1.44348677e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.0217080492799675, 0.0005272292874378692] Vacancy Formation Energy: [0.5897861341030076, 0.0001064312534766465] 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" 1.0217080492799675 "source-unit" "eV" "source-std-uncert-value" 0.0005272292874378692 } "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" [ "hcp" ] } "host-a" { "source-value" 2.83479097634554 "source-unit" "angstrom" } "host-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "host-c" { "source-value" 4.6291942796618075 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } } { "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" 0.5897861341030076 "source-unit" "eV" "source-std-uncert-value" 0.0001064312534766465 } "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" [ "hcp" ] } "host-a" { "source-value" 2.83479097634554 "source-unit" "angstrom" } "host-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "host-c" { "source-value" 4.6291942796618075 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.6499932632230476 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.83479097634554 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8347909763455394 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.6291942796618075 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } ]