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: Cd SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 hcp [3.194708366459236, 5.216936916550334] 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 16:48:55 -280.044636 1.9136 MDMin: 1 16:48:55 -280.298245 1.3570 MDMin: 2 16:48:55 -280.604070 0.3104 MDMin: 3 16:48:56 -280.692083 0.1861 MDMin: 4 16:48:56 -280.709356 0.1716 MDMin: 5 16:48:57 -280.720233 0.1016 MDMin: 6 16:48:57 -280.728343 0.0742 MDMin: 7 16:48:58 -280.734487 0.0644 MDMin: 8 16:48:58 -280.739018 0.0636 MDMin: 9 16:48:59 -280.742069 0.0630 MDMin: 10 16:48:59 -280.744494 0.0306 MDMin: 11 16:48:59 -280.746396 0.0286 MDMin: 12 16:49:00 -280.748459 0.0343 MDMin: 13 16:49:00 -280.750020 0.0746 MDMin: 14 16:49:01 -280.751007 0.0358 MDMin: 15 16:49:01 -280.751580 0.0189 MDMin: 16 16:49:02 -280.752347 0.0180 MDMin: 17 16:49:02 -280.753263 0.0307 MDMin: 18 16:49:03 -280.753929 0.0443 MDMin: 19 16:49:04 -280.754226 0.0136 MDMin: 20 16:49:04 -280.754659 0.0128 MDMin: 21 16:49:05 -280.755230 0.0135 MDMin: 22 16:49:06 -280.755843 0.0215 MDMin: 23 16:49:07 -280.756160 0.0270 MDMin: 24 16:49:08 -280.756302 0.0097 MDMin: 25 16:49:09 -280.756585 0.0092 MDMin: 26 16:49:10 -280.756977 0.0086 MDMin: 27 16:49:11 -280.757418 0.0173 MDMin: 28 16:49:12 -280.757683 0.0261 MDMin: 29 16:49:13 -280.757754 0.0095 MDMin: 30 16:49:14 -280.757936 0.0091 MDMin: 31 16:49:16 -280.758137 0.0110 MDMin: 32 16:49:17 -280.758313 0.0110 MDMin: 33 16:49:19 -280.758435 0.0076 MDMin: 34 16:49:20 -280.758560 0.0072 MDMin: 35 16:49:21 -280.758701 0.0096 MDMin: 36 16:49:22 -280.758849 0.0144 MDMin: 37 16:49:24 -280.758952 0.0136 MDMin: 38 16:49:25 -280.759037 0.0086 MDMin: 39 16:49:26 -280.759129 0.0079 MDMin: 40 16:49:28 -280.759245 0.0108 MDMin: 41 16:49:28 -280.759340 0.0124 MDMin: 42 16:49:29 -280.759411 0.0077 MDMin: 43 16:49:31 -280.759480 0.0057 MDMin: 44 16:49:32 -280.759566 0.0064 MDMin: 45 16:49:33 -280.759659 0.0086 MDMin: 46 16:49:34 -280.759729 0.0083 MDMin: 47 16:49:35 -280.759782 0.0050 MDMin: 48 16:49:36 -280.759844 0.0047 MDMin: 49 16:49:37 -280.759924 0.0060 MDMin: 50 16:49:38 -280.759996 0.0084 MDMin: 51 16:49:39 -280.760047 0.0057 MDMin: 52 16:49:40 -280.760090 0.0042 MDMin: 53 16:49:40 -280.760149 0.0046 MDMin: 54 16:49:41 -280.760215 0.0065 MDMin: 55 16:49:42 -280.760272 0.0075 MDMin: 56 16:49:44 -280.760308 0.0046 MDMin: 57 16:49:45 -280.760349 0.0040 MDMin: 58 16:49:46 -280.760403 0.0050 MDMin: 59 16:49:46 -280.760458 0.0071 MDMin: 60 16:49:47 -280.760499 0.0069 MDMin: 61 16:49:48 -280.760526 0.0038 MDMin: 62 16:49:49 -280.760565 0.0036 MDMin: 63 16:49:51 -280.760612 0.0050 MDMin: 64 16:49:52 -280.760659 0.0072 MDMin: 65 16:49:53 -280.760684 0.0043 MDMin: 66 16:49:54 -280.760710 0.0028 MDMin: 67 16:49:55 -280.760744 0.0031 MDMin: 68 16:49:56 -280.760785 0.0040 MDMin: 69 16:49:57 -280.760816 0.0049 MDMin: 70 16:49:59 -280.760837 0.0026 MDMin: 71 16:49:59 -280.760860 0.0025 MDMin: 72 16:50:00 -280.760895 0.0031 MDMin: 73 16:50:02 -280.760928 0.0047 MDMin: 74 16:50:03 -280.760951 0.0037 MDMin: 75 16:50:03 -280.760967 0.0022 MDMin: 76 16:50:05 -280.760991 0.0023 MDMin: 77 16:50:06 -280.761022 0.0031 MDMin: 78 16:50:07 -280.761051 0.0046 MDMin: 79 16:50:08 -280.761067 0.0027 MDMin: 80 16:50:09 -280.761083 0.0021 MDMin: 81 16:50:10 -280.761105 0.0024 MDMin: 82 16:50:11 -280.761132 0.0034 MDMin: 83 16:50:12 -280.761153 0.0042 MDMin: 84 16:50:13 -280.761165 0.0020 MDMin: 85 16:50:14 -280.761181 0.0019 MDMin: 86 16:50:16 -280.761203 0.0024 MDMin: 87 16:50:17 -280.761227 0.0039 MDMin: 88 16:50:18 -280.761242 0.0033 MDMin: 89 16:50:19 -280.761251 0.0016 MDMin: 90 16:50:21 -280.761267 0.0016 MDMin: 91 16:50:22 -280.761287 0.0023 MDMin: 92 16:50:23 -280.761309 0.0041 MDMin: 93 16:50:25 -280.761321 0.0031 MDMin: 94 16:50:26 -280.761329 0.0014 MDMin: 95 16:50:26 -280.761342 0.0014 MDMin: 96 16:50:27 -280.761360 0.0017 MDMin: 97 16:50:28 -280.761381 0.0036 MDMin: 98 16:50:29 -280.761394 0.0039 MDMin: 99 16:50:30 -280.761399 0.0012 MDMin: 100 16:50:31 -280.761409 0.0013 MDMin: 101 16:50:32 -280.761425 0.0014 MDMin: 102 16:50:34 -280.761444 0.0028 MDMin: 103 16:50:35 -280.761457 0.0047 MDMin: 104 16:50:36 -280.761461 0.0013 MDMin: 105 16:50:37 -280.761470 0.0015 MDMin: 106 16:50:38 -280.761483 0.0021 MDMin: 107 16:50:40 -280.761493 0.0031 MDMin: 108 16:50:41 -280.761499 0.0016 MDMin: 109 16:50:42 -280.761505 0.0014 MDMin: 110 16:50:43 -280.761514 0.0015 MDMin: 111 16:50:44 -280.761524 0.0023 MDMin: 112 16:50:45 -280.761532 0.0025 MDMin: 113 16:50:46 -280.761536 0.0013 MDMin: 114 16:50:47 -280.761543 0.0012 MDMin: 115 16:50:48 -280.761551 0.0016 MDMin: 116 16:50:49 -280.761560 0.0025 MDMin: 117 16:50:50 -280.761565 0.0021 MDMin: 118 16:50:52 -280.761569 0.0011 MDMin: 119 16:50:53 -280.761574 0.0012 MDMin: 120 16:50:55 -280.761582 0.0015 MDMin: 121 16:50:56 -280.761590 0.0025 MDMin: 122 16:50:57 -280.761595 0.0017 MDMin: 123 16:50:58 -280.761598 0.0012 MDMin: 124 16:50:58 -280.761603 0.0011 MDMin: 125 16:51:00 -280.761609 0.0015 MDMin: 126 16:51:02 -280.761615 0.0023 MDMin: 127 16:51:03 -280.761619 0.0015 MDMin: 128 16:51:04 -280.761622 0.0011 MDMin: 129 16:51:05 -280.761626 0.0012 MDMin: 130 16:51:06 -280.761632 0.0014 MDMin: 131 16:51:07 -280.761637 0.0021 MDMin: 132 16:51:08 -280.761640 0.0012 MDMin: 133 16:51:09 -280.761643 0.0011 MDMin: 134 16:51:10 -280.761646 0.0012 MDMin: 135 16:51:12 -280.761651 0.0015 MDMin: 136 16:51:13 -280.761655 0.0018 MDMin: 137 16:51:14 -280.761657 0.0010 MDMin: 138 16:51:15 -280.761659 0.0011 MDMin: 139 16:51:16 -280.761663 0.0012 MDMin: 140 16:51:17 -280.761667 0.0015 MDMin: 141 16:51:18 -280.761670 0.0016 MDMin: 142 16:51:19 -280.761671 0.0012 MDMin: 143 16:51:20 -280.761674 0.0010 MDMin: 144 16:51:21 -280.761677 0.0012 MDMin: 145 16:51:23 -280.761680 0.0015 MDMin: 146 16:51:24 -280.761682 0.0012 MDMin: 147 16:51:25 -280.761684 0.0010 MDMin: 148 16:51:26 -280.761686 0.0011 MDMin: 149 16:51:27 -280.761689 0.0012 MDMin: 150 16:51:28 -280.761691 0.0014 MDMin: 151 16:51:29 -280.761693 0.0011 MDMin: 152 16:51:30 -280.761694 0.0011 MDMin: 153 16:51:31 -280.761696 0.0011 MDMin: 154 16:51:32 -280.761698 0.0012 MDMin: 155 16:51:33 -280.761700 0.0013 MDMin: 156 16:51:34 -280.761702 0.0010 MDMin: 157 16:51:35 -280.761703 0.0011 MDMin: 158 16:51:36 -280.761705 0.0011 MDMin: 159 16:51:36 -280.761706 0.0012 MDMin: 160 16:51:37 -280.761708 0.0011 MDMin: 161 16:51:38 -280.761709 0.0010 MDMin: 162 16:51:40 -280.761710 0.0011 MDMin: 163 16:51:41 -280.761711 0.0011 MDMin: 164 16:51:42 -280.761713 0.0012 MDMin: 165 16:51:43 -280.761714 0.0011 MDMin: 166 16:51:44 -280.761715 0.0010 MDMin: 167 16:51:45 -280.761716 0.0011 MDMin: 168 16:51:46 -280.761717 0.0011 MDMin: 169 16:51:47 -280.761718 0.0012 MDMin: 170 16:51:48 -280.761720 0.0011 MDMin: 171 16:51:49 -280.761720 0.0011 MDMin: 172 16:51:50 -280.761721 0.0011 MDMin: 173 16:51:51 -280.761722 0.0011 MDMin: 174 16:51:52 -280.761723 0.0011 MDMin: 175 16:51:53 -280.761724 0.0011 MDMin: 176 16:51:54 -280.761725 0.0011 MDMin: 177 16:51:55 -280.761725 0.0011 MDMin: 178 16:51:55 -280.761726 0.0011 MDMin: 179 16:51:56 -280.761727 0.0011 MDMin: 180 16:51:58 -280.761727 0.0011 MDMin: 181 16:51:58 -280.761728 0.0011 MDMin: 182 16:51:59 -280.761729 0.0011 MDMin: 183 16:52:01 -280.761729 0.0011 MDMin: 184 16:52:01 -280.761730 0.0011 MDMin: 185 16:52:02 -280.761730 0.0011 MDMin: 186 16:52:03 -280.761731 0.0011 MDMin: 187 16:52:04 -280.761731 0.0011 MDMin: 188 16:52:05 -280.761732 0.0011 MDMin: 189 16:52:06 -280.761732 0.0011 MDMin: 190 16:52:07 -280.761733 0.0011 MDMin: 191 16:52:09 -280.761732 0.0011 MDMin: 192 16:52:10 -280.761733 0.0011 MDMin: 193 16:52:11 -280.761733 0.0011 MDMin: 194 16:52:12 -280.761734 0.0007 Optimization terminated successfully. Current function value: 280.758757 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5100560406816044 Migration Energy: 0.8480675835118632 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:52:16 -486.240034 1.9283 MDMin: 1 16:52:17 -486.497400 1.3653 MDMin: 2 16:52:18 -486.805932 0.3076 MDMin: 3 16:52:19 -486.894426 0.1903 MDMin: 4 16:52:20 -486.912268 0.1681 MDMin: 5 16:52:21 -486.922739 0.0993 MDMin: 6 16:52:22 -486.930670 0.0732 MDMin: 7 16:52:24 -486.936702 0.0621 MDMin: 8 16:52:25 -486.940968 0.0625 MDMin: 9 16:52:26 -486.944010 0.0547 MDMin: 10 16:52:28 -486.946279 0.0297 MDMin: 11 16:52:28 -486.948181 0.0269 MDMin: 12 16:52:30 -486.950224 0.0328 MDMin: 13 16:52:31 -486.951678 0.0715 MDMin: 14 16:52:31 -486.952787 0.0333 MDMin: 15 16:52:32 -486.953381 0.0187 MDMin: 16 16:52:34 -486.954167 0.0183 MDMin: 17 16:52:35 -486.955076 0.0317 MDMin: 18 16:52:35 -486.955716 0.0419 MDMin: 19 16:52:36 -486.956030 0.0132 MDMin: 20 16:52:37 -486.956485 0.0125 MDMin: 21 16:52:39 -486.957094 0.0149 MDMin: 22 16:52:39 -486.957722 0.0217 MDMin: 23 16:52:40 -486.958034 0.0254 MDMin: 24 16:52:41 -486.958194 0.0098 MDMin: 25 16:52:42 -486.958490 0.0092 MDMin: 26 16:52:44 -486.958922 0.0092 MDMin: 27 16:52:45 -486.959383 0.0190 MDMin: 28 16:52:45 -486.959651 0.0265 MDMin: 29 16:52:47 -486.959720 0.0103 MDMin: 30 16:52:47 -486.959911 0.0098 MDMin: 31 16:52:49 -486.960117 0.0121 MDMin: 32 16:52:49 -486.960290 0.0117 MDMin: 33 16:52:50 -486.960427 0.0096 MDMin: 34 16:52:50 -486.960567 0.0078 MDMin: 35 16:52:52 -486.960722 0.0096 MDMin: 36 16:52:53 -486.960875 0.0105 MDMin: 37 16:52:54 -486.960989 0.0097 MDMin: 38 16:52:56 -486.961094 0.0069 MDMin: 39 16:52:57 -486.961205 0.0077 MDMin: 40 16:52:59 -486.961333 0.0087 MDMin: 41 16:53:00 -486.961437 0.0097 MDMin: 42 16:53:02 -486.961521 0.0069 MDMin: 43 16:53:03 -486.961601 0.0064 MDMin: 44 16:53:04 -486.961699 0.0067 MDMin: 45 16:53:05 -486.961794 0.0085 MDMin: 46 16:53:06 -486.961869 0.0075 MDMin: 47 16:53:07 -486.961929 0.0056 MDMin: 48 16:53:08 -486.962000 0.0051 MDMin: 49 16:53:10 -486.962081 0.0065 MDMin: 50 16:53:11 -486.962153 0.0075 MDMin: 51 16:53:12 -486.962206 0.0055 MDMin: 52 16:53:13 -486.962255 0.0043 MDMin: 53 16:53:14 -486.962319 0.0048 MDMin: 54 16:53:15 -486.962383 0.0059 MDMin: 55 16:53:16 -486.962438 0.0058 MDMin: 56 16:53:17 -486.962474 0.0041 MDMin: 57 16:53:18 -486.962522 0.0037 MDMin: 58 16:53:19 -486.962574 0.0045 MDMin: 59 16:53:20 -486.962630 0.0052 MDMin: 60 16:53:22 -486.962665 0.0045 MDMin: 61 16:53:23 -486.962700 0.0031 MDMin: 62 16:53:24 -486.962738 0.0036 MDMin: 63 16:53:25 -486.962788 0.0042 MDMin: 64 16:53:26 -486.962827 0.0052 MDMin: 65 16:53:27 -486.962856 0.0033 MDMin: 66 16:53:27 -486.962885 0.0031 MDMin: 67 16:53:29 -486.962923 0.0033 MDMin: 68 16:53:30 -486.962963 0.0046 MDMin: 69 16:53:31 -486.962993 0.0043 MDMin: 70 16:53:32 -486.963015 0.0028 MDMin: 71 16:53:34 -486.963043 0.0026 MDMin: 72 16:53:35 -486.963078 0.0034 MDMin: 73 16:53:35 -486.963112 0.0046 MDMin: 74 16:53:36 -486.963134 0.0033 MDMin: 75 16:53:37 -486.963153 0.0023 MDMin: 76 16:53:37 -486.963180 0.0025 MDMin: 77 16:53:38 -486.963210 0.0034 MDMin: 78 16:53:39 -486.963238 0.0042 MDMin: 79 16:53:40 -486.963254 0.0024 MDMin: 80 16:53:40 -486.963273 0.0020 MDMin: 81 16:53:41 -486.963298 0.0025 MDMin: 82 16:53:42 -486.963326 0.0039 MDMin: 83 16:53:43 -486.963345 0.0034 MDMin: 84 16:53:43 -486.963359 0.0019 MDMin: 85 16:53:44 -486.963377 0.0020 MDMin: 86 16:53:45 -486.963402 0.0028 MDMin: 87 16:53:46 -486.963425 0.0040 MDMin: 88 16:53:46 -486.963440 0.0030 MDMin: 89 16:53:47 -486.963452 0.0019 MDMin: 90 16:53:48 -486.963470 0.0020 MDMin: 91 16:53:49 -486.963491 0.0029 MDMin: 92 16:53:50 -486.963512 0.0043 MDMin: 93 16:53:51 -486.963523 0.0023 MDMin: 94 16:53:52 -486.963535 0.0017 MDMin: 95 16:53:53 -486.963552 0.0022 MDMin: 96 16:53:54 -486.963572 0.0034 MDMin: 97 16:53:55 -486.963586 0.0036 MDMin: 98 16:53:55 -486.963596 0.0017 MDMin: 99 16:53:56 -486.963608 0.0017 MDMin: 100 16:53:57 -486.963625 0.0023 MDMin: 101 16:53:57 -486.963642 0.0036 MDMin: 102 16:53:58 -486.963654 0.0031 MDMin: 103 16:53:59 -486.963661 0.0015 MDMin: 104 16:54:00 -486.963673 0.0014 MDMin: 105 16:54:01 -486.963689 0.0023 MDMin: 106 16:54:02 -486.963705 0.0038 MDMin: 107 16:54:02 -486.963714 0.0025 MDMin: 108 16:54:04 -486.963721 0.0013 MDMin: 109 16:54:05 -486.963732 0.0015 MDMin: 110 16:54:06 -486.963746 0.0021 MDMin: 111 16:54:07 -486.963760 0.0034 MDMin: 112 16:54:08 -486.963768 0.0020 MDMin: 113 16:54:09 -486.963774 0.0013 MDMin: 114 16:54:10 -486.963784 0.0013 MDMin: 115 16:54:11 -486.963797 0.0021 MDMin: 116 16:54:12 -486.963808 0.0031 MDMin: 117 16:54:13 -486.963814 0.0016 MDMin: 118 16:54:14 -486.963821 0.0012 MDMin: 119 16:54:15 -486.963830 0.0015 MDMin: 120 16:54:16 -486.963841 0.0021 MDMin: 121 16:54:17 -486.963850 0.0023 MDMin: 122 16:54:18 -486.963855 0.0011 MDMin: 123 16:54:19 -486.963862 0.0012 MDMin: 124 16:54:21 -486.963871 0.0014 MDMin: 125 16:54:22 -486.963881 0.0021 MDMin: 126 16:54:23 -486.963887 0.0020 MDMin: 127 16:54:24 -486.963892 0.0011 MDMin: 128 16:54:24 -486.963898 0.0012 MDMin: 129 16:54:25 -486.963907 0.0013 MDMin: 130 16:54:26 -486.963916 0.0023 MDMin: 131 16:54:27 -486.963921 0.0016 MDMin: 132 16:54:27 -486.963925 0.0011 MDMin: 133 16:54:28 -486.963931 0.0012 MDMin: 134 16:54:29 -486.963939 0.0013 MDMin: 135 16:54:30 -486.963947 0.0022 MDMin: 136 16:54:31 -486.963952 0.0014 MDMin: 137 16:54:32 -486.963955 0.0011 MDMin: 138 16:54:33 -486.963960 0.0012 MDMin: 139 16:54:34 -486.963967 0.0013 MDMin: 140 16:54:35 -486.963974 0.0021 MDMin: 141 16:54:36 -486.963979 0.0014 MDMin: 142 16:54:37 -486.963982 0.0012 MDMin: 143 16:54:39 -486.963986 0.0011 MDMin: 144 16:54:40 -486.963992 0.0013 MDMin: 145 16:54:41 -486.963999 0.0019 MDMin: 146 16:54:42 -486.964002 0.0012 MDMin: 147 16:54:42 -486.964005 0.0011 MDMin: 148 16:54:43 -486.964009 0.0012 MDMin: 149 16:54:44 -486.964015 0.0013 MDMin: 150 16:54:46 -486.964020 0.0018 MDMin: 151 16:54:46 -486.964023 0.0010 MDMin: 152 16:54:48 -486.964026 0.0011 MDMin: 153 16:54:49 -486.964029 0.0012 MDMin: 154 16:54:50 -486.964034 0.0013 MDMin: 155 16:54:51 -486.964038 0.0016 MDMin: 156 16:54:52 -486.964041 0.0010 MDMin: 157 16:54:53 -486.964043 0.0011 MDMin: 158 16:54:53 -486.964047 0.0012 MDMin: 159 16:54:55 -486.964051 0.0013 MDMin: 160 16:54:55 -486.964055 0.0014 MDMin: 161 16:54:56 -486.964056 0.0010 MDMin: 162 16:54:57 -486.964059 0.0011 MDMin: 163 16:54:58 -486.964062 0.0012 MDMin: 164 16:54:59 -486.964066 0.0014 MDMin: 165 16:55:00 -486.964069 0.0011 MDMin: 166 16:55:01 -486.964071 0.0011 MDMin: 167 16:55:02 -486.964073 0.0011 MDMin: 168 16:55:03 -486.964076 0.0012 MDMin: 169 16:55:03 -486.964079 0.0013 MDMin: 170 16:55:04 -486.964082 0.0009 Optimization terminated successfully. Current function value: 486.961115 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5063859737029475 Migration Energy: 0.8552921663949178 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:55:10 -774.017454 1.9340 MDMin: 1 16:55:11 -774.276312 1.3683 MDMin: 2 16:55:13 -774.585938 0.3079 MDMin: 3 16:55:14 -774.674163 0.1923 MDMin: 4 16:55:15 -774.693108 0.1638 MDMin: 5 16:55:16 -774.703753 0.0900 MDMin: 6 16:55:16 -774.711495 0.0715 MDMin: 7 16:55:17 -774.717657 0.0634 MDMin: 8 16:55:17 -774.721439 0.0666 MDMin: 9 16:55:19 -774.724675 0.0434 MDMin: 10 16:55:20 -774.726605 0.0295 MDMin: 11 16:55:21 -774.728541 0.0288 MDMin: 12 16:55:22 -774.730408 0.0317 MDMin: 13 16:55:23 -774.731595 0.0584 MDMin: 14 16:55:24 -774.732577 0.0181 MDMin: 15 16:55:25 -774.733342 0.0191 MDMin: 16 16:55:26 -774.734303 0.0253 MDMin: 17 16:55:28 -774.735152 0.0481 MDMin: 18 16:55:29 -774.735523 0.0214 MDMin: 19 16:55:31 -774.735882 0.0122 MDMin: 20 16:55:32 -774.736397 0.0136 MDMin: 21 16:55:33 -774.737003 0.0218 MDMin: 22 16:55:34 -774.737476 0.0316 MDMin: 23 16:55:36 -774.737692 0.0110 MDMin: 24 16:55:37 -774.737977 0.0100 MDMin: 25 16:55:38 -774.738371 0.0147 MDMin: 26 16:55:39 -774.738758 0.0254 MDMin: 27 16:55:40 -774.738959 0.0205 MDMin: 28 16:55:41 -774.739087 0.0076 MDMin: 29 16:55:42 -774.739308 0.0079 MDMin: 30 16:55:43 -774.739606 0.0104 MDMin: 31 16:55:44 -774.739903 0.0220 MDMin: 32 16:55:46 -774.740038 0.0121 MDMin: 33 16:55:47 -774.740127 0.0058 MDMin: 34 16:55:48 -774.740290 0.0055 MDMin: 35 16:55:49 -774.740517 0.0062 MDMin: 36 16:55:51 -774.740769 0.0140 MDMin: 37 16:55:52 -774.740909 0.0164 MDMin: 38 16:55:53 -774.740947 0.0058 MDMin: 39 16:55:54 -774.741058 0.0062 MDMin: 40 16:55:55 -774.741192 0.0081 MDMin: 41 16:55:56 -774.741304 0.0106 MDMin: 42 16:55:58 -774.741379 0.0058 MDMin: 43 16:55:59 -774.741453 0.0050 MDMin: 44 16:56:00 -774.741556 0.0055 MDMin: 45 16:56:02 -774.741658 0.0085 MDMin: 46 16:56:03 -774.741736 0.0074 MDMin: 47 16:56:04 -774.741786 0.0043 MDMin: 48 16:56:05 -774.741858 0.0039 MDMin: 49 16:56:06 -774.741944 0.0057 MDMin: 50 16:56:07 -774.742028 0.0078 MDMin: 51 16:56:08 -774.742076 0.0050 MDMin: 52 16:56:09 -774.742121 0.0032 MDMin: 53 16:56:10 -774.742184 0.0039 MDMin: 54 16:56:11 -774.742256 0.0053 MDMin: 55 16:56:12 -774.742315 0.0068 MDMin: 56 16:56:13 -774.742348 0.0030 MDMin: 57 16:56:14 -774.742391 0.0030 MDMin: 58 16:56:15 -774.742450 0.0035 MDMin: 59 16:56:16 -774.742510 0.0060 MDMin: 60 16:56:17 -774.742548 0.0045 MDMin: 61 16:56:18 -774.742574 0.0024 MDMin: 62 16:56:18 -774.742614 0.0024 MDMin: 63 16:56:19 -774.742666 0.0034 MDMin: 64 16:56:20 -774.742718 0.0054 MDMin: 65 16:56:21 -774.742745 0.0035 MDMin: 66 16:56:22 -774.742767 0.0022 MDMin: 67 16:56:22 -774.742802 0.0022 MDMin: 68 16:56:23 -774.742845 0.0029 MDMin: 69 16:56:23 -774.742887 0.0052 MDMin: 70 16:56:24 -774.742907 0.0023 MDMin: 71 16:56:24 -774.742928 0.0020 MDMin: 72 16:56:24 -774.742959 0.0020 MDMin: 73 16:56:24 -774.742995 0.0033 MDMin: 74 16:56:24 -774.743024 0.0040 MDMin: 75 16:56:24 -774.743039 0.0018 MDMin: 76 16:56:25 -774.743060 0.0019 MDMin: 77 16:56:25 -774.743091 0.0021 MDMin: 78 16:56:26 -774.743124 0.0034 MDMin: 79 16:56:27 -774.743145 0.0033 MDMin: 80 16:56:27 -774.743156 0.0017 MDMin: 81 16:56:28 -774.743176 0.0018 MDMin: 82 16:56:29 -774.743204 0.0019 MDMin: 83 16:56:29 -774.743238 0.0029 MDMin: 84 16:56:30 -774.743262 0.0043 MDMin: 85 16:56:31 -774.743269 0.0014 MDMin: 86 16:56:31 -774.743286 0.0017 MDMin: 87 16:56:32 -774.743309 0.0018 MDMin: 88 16:56:33 -774.743331 0.0032 MDMin: 89 16:56:34 -774.743344 0.0018 MDMin: 90 16:56:34 -774.743354 0.0016 MDMin: 91 16:56:35 -774.743370 0.0016 MDMin: 92 16:56:36 -774.743390 0.0019 MDMin: 93 16:56:36 -774.743408 0.0028 MDMin: 94 16:56:37 -774.743417 0.0014 MDMin: 95 16:56:38 -774.743429 0.0015 MDMin: 96 16:56:38 -774.743443 0.0015 MDMin: 97 16:56:39 -774.743461 0.0021 MDMin: 98 16:56:40 -774.743474 0.0023 MDMin: 99 16:56:40 -774.743483 0.0013 MDMin: 100 16:56:41 -774.743493 0.0014 MDMin: 101 16:56:41 -774.743509 0.0015 MDMin: 102 16:56:42 -774.743524 0.0023 MDMin: 103 16:56:42 -774.743535 0.0019 MDMin: 104 16:56:42 -774.743542 0.0014 MDMin: 105 16:56:42 -774.743552 0.0014 MDMin: 106 16:56:43 -774.743567 0.0016 MDMin: 107 16:56:43 -774.743582 0.0022 MDMin: 108 16:56:44 -774.743592 0.0020 MDMin: 109 16:56:45 -774.743597 0.0012 MDMin: 110 16:56:45 -774.743606 0.0014 MDMin: 111 16:56:46 -774.743620 0.0015 MDMin: 112 16:56:47 -774.743637 0.0018 MDMin: 113 16:56:47 -774.743650 0.0030 MDMin: 114 16:56:48 -774.743655 0.0013 MDMin: 115 16:56:49 -774.743663 0.0014 MDMin: 116 16:56:49 -774.743675 0.0015 MDMin: 117 16:56:50 -774.743689 0.0019 MDMin: 118 16:56:50 -774.743698 0.0023 MDMin: 119 16:56:51 -774.743702 0.0011 MDMin: 120 16:56:51 -774.743709 0.0012 MDMin: 121 16:56:52 -774.743720 0.0014 MDMin: 122 16:56:53 -774.743732 0.0017 MDMin: 123 16:56:53 -774.743741 0.0023 MDMin: 124 16:56:53 -774.743744 0.0010 MDMin: 125 16:56:54 -774.743750 0.0013 MDMin: 126 16:56:55 -774.743759 0.0014 MDMin: 127 16:56:55 -774.743771 0.0017 MDMin: 128 16:56:56 -774.743778 0.0020 MDMin: 129 16:56:57 -774.743781 0.0010 MDMin: 130 16:56:58 -774.743786 0.0012 MDMin: 131 16:56:58 -774.743795 0.0014 MDMin: 132 16:56:58 -774.743805 0.0017 MDMin: 133 16:56:59 -774.743814 0.0024 MDMin: 134 16:56:59 -774.743817 0.0009 Optimization terminated successfully. Current function value: 774.740840 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5044576712098205 Migration Energy: 0.8593735517742971 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8480675835118632, 0.5100560406816044] [6, 0.8552921663949178, 0.5063859737029475] [7, 0.8593735517742971, 0.5044576712098205] [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: [0.8480675835118632, 0.8552921663949178] Fitting Results: (array([ 0.86521604, -2.14355756]), 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: [0.8552921663949178, 0.8593735517742971] Fitting Results: (array([ 0.86631512, -2.38095811]), 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: [0.8480675835118632, 0.8552921663949178, 0.8593735517742971] Fitting Results: (array([ 0.86570876, -2.21246639]), array([4.68533005e-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: [0.5100560406816044, 0.5063859737029475] Fitting Results: (array([0.50134467, 1.08892097]), 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: [0.5063859737029475, 0.5044576712098205] Fitting Results: (array([0.50117804, 1.12491398]), 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: [0.5100560406816044, 0.5063859737029475, 0.5044576712098205] Fitting Results: (array([0.50126997, 1.09936845]), array([1.07699322e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.866315120608517, 0.0006063632438936262] Vacancy Formation Energy: [0.5011780386230849, 9.193253965955606e-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" 0.866315120608517 "source-unit" "eV" "source-std-uncert-value" 0.0006063632438936262 } "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" 3.194708366459236 "source-unit" "angstrom" } "host-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "host-c" { "source-value" 5.216936916550334 "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" [ "Cd" ] } } { "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" 0.5011780386230849 "source-unit" "eV" "source-std-uncert-value" 9.193253965955606e-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" [ "hcp" ] } "host-a" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "host-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "host-c" { "source-value" 5.216936916550334 "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" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.2659990414797413 "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" 3.194708366459236 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.216936916550334 "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" [ "Cd" ] } } ]