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: Mg LennardJones612_UniversalShifted__MO_959249795837_002 hcp [2.729178331, 4.694111399710001] 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 03:30:21 -158.749010 1.8739 MDMin: 1 03:30:21 -158.982124 1.3200 MDMin: 2 03:30:21 -159.270992 0.4874 MDMin: 3 03:30:21 -159.355786 0.2140 MDMin: 4 03:30:21 -159.376157 0.1545 MDMin: 5 03:30:21 -159.387102 0.1673 MDMin: 6 03:30:21 -159.394240 0.1744 MDMin: 7 03:30:22 -159.398596 0.1534 MDMin: 8 03:30:22 -159.401813 0.0894 MDMin: 9 03:30:22 -159.404791 0.0812 MDMin: 10 03:30:22 -159.407569 0.0775 MDMin: 11 03:30:22 -159.409912 0.0948 MDMin: 12 03:30:23 -159.411509 0.0931 MDMin: 13 03:30:23 -159.412729 0.0509 MDMin: 14 03:30:23 -159.413981 0.0438 MDMin: 15 03:30:23 -159.415275 0.0490 MDMin: 16 03:30:23 -159.416532 0.0598 MDMin: 17 03:30:24 -159.417499 0.0668 MDMin: 18 03:30:24 -159.418191 0.0360 MDMin: 19 03:30:24 -159.418864 0.0267 MDMin: 20 03:30:24 -159.419600 0.0243 MDMin: 21 03:30:24 -159.420398 0.0307 MDMin: 22 03:30:25 -159.421119 0.0423 MDMin: 23 03:30:25 -159.421653 0.0389 MDMin: 24 03:30:25 -159.422030 0.0259 MDMin: 25 03:30:26 -159.422422 0.0196 MDMin: 26 03:30:26 -159.422877 0.0258 MDMin: 27 03:30:26 -159.423335 0.0407 MDMin: 28 03:30:26 -159.423733 0.0548 MDMin: 29 03:30:26 -159.423978 0.0332 MDMin: 30 03:30:26 -159.424192 0.0151 MDMin: 31 03:30:27 -159.424458 0.0149 MDMin: 32 03:30:27 -159.424761 0.0179 MDMin: 33 03:30:27 -159.425080 0.0308 MDMin: 34 03:30:27 -159.425345 0.0389 MDMin: 35 03:30:28 -159.425498 0.0190 MDMin: 36 03:30:28 -159.425652 0.0109 MDMin: 37 03:30:28 -159.425842 0.0096 MDMin: 38 03:30:28 -159.426060 0.0145 MDMin: 39 03:30:28 -159.426296 0.0233 MDMin: 40 03:30:29 -159.426483 0.0341 MDMin: 41 03:30:29 -159.426592 0.0143 MDMin: 42 03:30:29 -159.426700 0.0083 MDMin: 43 03:30:29 -159.426833 0.0070 MDMin: 44 03:30:29 -159.426996 0.0111 MDMin: 45 03:30:29 -159.427165 0.0185 MDMin: 46 03:30:30 -159.427312 0.0298 MDMin: 47 03:30:30 -159.427395 0.0146 MDMin: 48 03:30:30 -159.427470 0.0069 MDMin: 49 03:30:30 -159.427563 0.0054 MDMin: 50 03:30:30 -159.427679 0.0079 MDMin: 51 03:30:31 -159.427805 0.0130 MDMin: 52 03:30:31 -159.427925 0.0241 MDMin: 53 03:30:31 -159.428002 0.0197 MDMin: 54 03:30:31 -159.428052 0.0054 MDMin: 55 03:30:31 -159.428114 0.0040 MDMin: 56 03:30:32 -159.428197 0.0043 MDMin: 57 03:30:32 -159.428292 0.0065 MDMin: 58 03:30:32 -159.428395 0.0141 MDMin: 59 03:30:32 -159.428487 0.0251 MDMin: 60 03:30:32 -159.428531 0.0105 MDMin: 61 03:30:33 -159.428570 0.0036 MDMin: 62 03:30:33 -159.428623 0.0032 MDMin: 63 03:30:33 -159.428686 0.0037 MDMin: 64 03:30:33 -159.428760 0.0060 MDMin: 65 03:30:34 -159.428838 0.0143 MDMin: 66 03:30:34 -159.428893 0.0220 MDMin: 67 03:30:34 -159.428917 0.0031 MDMin: 68 03:30:34 -159.428950 0.0027 MDMin: 69 03:30:35 -159.428992 0.0026 MDMin: 70 03:30:35 -159.429045 0.0040 MDMin: 71 03:30:35 -159.429104 0.0087 MDMin: 72 03:30:35 -159.429157 0.0185 MDMin: 73 03:30:36 -159.429183 0.0094 MDMin: 74 03:30:36 -159.429203 0.0023 MDMin: 75 03:30:36 -159.429231 0.0022 MDMin: 76 03:30:36 -159.429267 0.0022 MDMin: 77 03:30:36 -159.429308 0.0033 MDMin: 78 03:30:36 -159.429357 0.0078 MDMin: 79 03:30:37 -159.429399 0.0160 MDMin: 80 03:30:37 -159.429418 0.0068 MDMin: 81 03:30:37 -159.429434 0.0019 MDMin: 82 03:30:37 -159.429457 0.0019 MDMin: 83 03:30:37 -159.429485 0.0019 MDMin: 84 03:30:37 -159.429518 0.0035 MDMin: 85 03:30:38 -159.429556 0.0078 MDMin: 86 03:30:38 -159.429586 0.0141 MDMin: 87 03:30:38 -159.429599 0.0034 MDMin: 88 03:30:38 -159.429614 0.0016 MDMin: 89 03:30:39 -159.429634 0.0016 MDMin: 90 03:30:39 -159.429657 0.0024 MDMin: 91 03:30:39 -159.429685 0.0047 MDMin: 92 03:30:39 -159.429713 0.0098 MDMin: 93 03:30:40 -159.429730 0.0100 MDMin: 94 03:30:40 -159.429739 0.0014 MDMin: 95 03:30:40 -159.429752 0.0014 MDMin: 96 03:30:40 -159.429769 0.0014 MDMin: 97 03:30:40 -159.429789 0.0014 MDMin: 98 03:30:40 -159.429814 0.0017 MDMin: 99 03:30:41 -159.429840 0.0046 MDMin: 100 03:30:41 -159.429863 0.0123 MDMin: 101 03:30:41 -159.429873 0.0057 MDMin: 102 03:30:41 -159.429880 0.0012 MDMin: 103 03:30:41 -159.429890 0.0012 MDMin: 104 03:30:41 -159.429903 0.0011 MDMin: 105 03:30:42 -159.429919 0.0012 MDMin: 106 03:30:42 -159.429937 0.0016 MDMin: 107 03:30:42 -159.429957 0.0035 MDMin: 108 03:30:42 -159.429975 0.0097 MDMin: 109 03:30:42 -159.429985 0.0076 MDMin: 110 03:30:43 -159.429989 0.0013 MDMin: 111 03:30:43 -159.429996 0.0010 Optimization terminated successfully. Current function value: 159.427492 Iterations: 15 Function evaluations: 30 Formation Energy: 0.634998586528 Migration Energy: 0.387567997081 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 03:30:47 -276.024753 1.8770 MDMin: 1 03:30:47 -276.258477 1.3211 MDMin: 2 03:30:47 -276.547643 0.4880 MDMin: 3 03:30:47 -276.632237 0.2165 MDMin: 4 03:30:48 -276.652324 0.1557 MDMin: 5 03:30:48 -276.662759 0.1674 MDMin: 6 03:30:48 -276.669403 0.1669 MDMin: 7 03:30:49 -276.673465 0.1468 MDMin: 8 03:30:49 -276.676517 0.0883 MDMin: 9 03:30:49 -276.679313 0.0825 MDMin: 10 03:30:49 -276.681852 0.0770 MDMin: 11 03:30:50 -276.683976 0.0893 MDMin: 12 03:30:50 -276.685460 0.0871 MDMin: 13 03:30:50 -276.686616 0.0500 MDMin: 14 03:30:50 -276.687811 0.0455 MDMin: 15 03:30:51 -276.689031 0.0503 MDMin: 16 03:30:51 -276.690159 0.0580 MDMin: 17 03:30:51 -276.691052 0.0618 MDMin: 18 03:30:51 -276.691715 0.0338 MDMin: 19 03:30:52 -276.692364 0.0276 MDMin: 20 03:30:52 -276.693088 0.0258 MDMin: 21 03:30:53 -276.693824 0.0326 MDMin: 22 03:30:53 -276.694491 0.0422 MDMin: 23 03:30:54 -276.694982 0.0321 MDMin: 24 03:30:54 -276.695356 0.0239 MDMin: 25 03:30:55 -276.695755 0.0197 MDMin: 26 03:30:55 -276.696203 0.0273 MDMin: 27 03:30:56 -276.696644 0.0417 MDMin: 28 03:30:56 -276.697013 0.0522 MDMin: 29 03:30:56 -276.697249 0.0310 MDMin: 30 03:30:57 -276.697470 0.0159 MDMin: 31 03:30:57 -276.697732 0.0170 MDMin: 32 03:30:57 -276.698038 0.0206 MDMin: 33 03:30:58 -276.698334 0.0341 MDMin: 34 03:30:58 -276.698571 0.0364 MDMin: 35 03:30:58 -276.698723 0.0166 MDMin: 36 03:30:59 -276.698885 0.0112 MDMin: 37 03:30:59 -276.699079 0.0109 MDMin: 38 03:30:59 -276.699308 0.0174 MDMin: 39 03:31:00 -276.699532 0.0271 MDMin: 40 03:31:00 -276.699698 0.0320 MDMin: 41 03:31:01 -276.699800 0.0104 MDMin: 42 03:31:01 -276.699917 0.0077 MDMin: 43 03:31:02 -276.700059 0.0072 MDMin: 44 03:31:02 -276.700232 0.0129 MDMin: 45 03:31:02 -276.700407 0.0224 MDMin: 46 03:31:03 -276.700538 0.0310 MDMin: 47 03:31:03 -276.700609 0.0078 MDMin: 48 03:31:04 -276.700692 0.0053 MDMin: 49 03:31:04 -276.700798 0.0049 MDMin: 50 03:31:04 -276.700922 0.0087 MDMin: 51 03:31:05 -276.701062 0.0161 MDMin: 52 03:31:05 -276.701179 0.0293 MDMin: 53 03:31:06 -276.701236 0.0116 MDMin: 54 03:31:06 -276.701292 0.0051 MDMin: 55 03:31:07 -276.701362 0.0040 MDMin: 56 03:31:07 -276.701448 0.0059 MDMin: 57 03:31:07 -276.701549 0.0098 MDMin: 58 03:31:08 -276.701648 0.0205 MDMin: 59 03:31:08 -276.701713 0.0219 MDMin: 60 03:31:09 -276.701748 0.0034 MDMin: 61 03:31:09 -276.701796 0.0033 MDMin: 62 03:31:10 -276.701857 0.0032 MDMin: 63 03:31:10 -276.701930 0.0031 MDMin: 64 03:31:11 -276.702016 0.0057 MDMin: 65 03:31:11 -276.702104 0.0145 MDMin: 66 03:31:11 -276.702162 0.0212 MDMin: 67 03:31:12 -276.702180 0.0054 MDMin: 68 03:31:12 -276.702214 0.0028 MDMin: 69 03:31:13 -276.702256 0.0026 MDMin: 70 03:31:13 -276.702308 0.0042 MDMin: 71 03:31:14 -276.702363 0.0090 MDMin: 72 03:31:14 -276.702417 0.0194 MDMin: 73 03:31:14 -276.702445 0.0125 MDMin: 74 03:31:15 -276.702464 0.0025 MDMin: 75 03:31:15 -276.702491 0.0022 MDMin: 76 03:31:16 -276.702527 0.0022 MDMin: 77 03:31:16 -276.702568 0.0045 MDMin: 78 03:31:16 -276.702613 0.0098 MDMin: 79 03:31:17 -276.702654 0.0186 MDMin: 80 03:31:17 -276.702671 0.0050 MDMin: 81 03:31:18 -276.702690 0.0024 MDMin: 82 03:31:18 -276.702716 0.0021 MDMin: 83 03:31:18 -276.702747 0.0034 MDMin: 84 03:31:19 -276.702782 0.0064 MDMin: 85 03:31:19 -276.702818 0.0132 MDMin: 86 03:31:19 -276.702839 0.0120 MDMin: 87 03:31:20 -276.702852 0.0017 MDMin: 88 03:31:20 -276.702870 0.0017 MDMin: 89 03:31:21 -276.702893 0.0016 MDMin: 90 03:31:21 -276.702922 0.0022 MDMin: 91 03:31:22 -276.702954 0.0048 MDMin: 92 03:31:22 -276.702988 0.0123 MDMin: 93 03:31:22 -276.703009 0.0149 MDMin: 94 03:31:23 -276.703016 0.0025 MDMin: 95 03:31:23 -276.703030 0.0014 MDMin: 96 03:31:24 -276.703048 0.0014 MDMin: 97 03:31:24 -276.703071 0.0024 MDMin: 98 03:31:24 -276.703097 0.0050 MDMin: 99 03:31:25 -276.703121 0.0115 MDMin: 100 03:31:25 -276.703137 0.0117 MDMin: 101 03:31:26 -276.703145 0.0013 MDMin: 102 03:31:26 -276.703156 0.0012 MDMin: 103 03:31:27 -276.703172 0.0012 MDMin: 104 03:31:27 -276.703192 0.0012 MDMin: 105 03:31:28 -276.703215 0.0012 MDMin: 106 03:31:28 -276.703241 0.0014 MDMin: 107 03:31:28 -276.703267 0.0052 MDMin: 108 03:31:29 -276.703292 0.0164 MDMin: 109 03:31:29 -276.703298 0.0010 MDMin: 110 03:31:30 -276.703307 0.0010 MDMin: 111 03:31:30 -276.703320 0.0010 MDMin: 112 03:31:30 -276.703335 0.0010 Optimization terminated successfully. Current function value: 276.700828 Iterations: 15 Function evaluations: 30 Formation Energy: 0.634662688631 Migration Energy: 0.391316810276 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 03:31:36 -439.695491 1.8801 MDMin: 1 03:31:37 -439.929862 1.3226 MDMin: 2 03:31:38 -440.219482 0.4884 MDMin: 3 03:31:38 -440.304135 0.2175 MDMin: 4 03:31:39 -440.324159 0.1570 MDMin: 5 03:31:39 -440.334443 0.1671 MDMin: 6 03:31:40 -440.340927 0.1643 MDMin: 7 03:31:41 -440.344874 0.1451 MDMin: 8 03:31:41 -440.347826 0.0876 MDMin: 9 03:31:42 -440.350506 0.0823 MDMin: 10 03:31:42 -440.352919 0.0759 MDMin: 11 03:31:43 -440.354931 0.0864 MDMin: 12 03:31:43 -440.356348 0.0848 MDMin: 13 03:31:44 -440.357465 0.0492 MDMin: 14 03:31:44 -440.358597 0.0456 MDMin: 15 03:31:44 -440.359768 0.0500 MDMin: 16 03:31:45 -440.360832 0.0564 MDMin: 17 03:31:45 -440.361683 0.0599 MDMin: 18 03:31:46 -440.362328 0.0330 MDMin: 19 03:31:46 -440.362951 0.0278 MDMin: 20 03:31:47 -440.363648 0.0261 MDMin: 21 03:31:48 -440.364357 0.0329 MDMin: 22 03:31:48 -440.364988 0.0416 MDMin: 23 03:31:49 -440.365458 0.0309 MDMin: 24 03:31:49 -440.365826 0.0231 MDMin: 25 03:31:50 -440.366213 0.0193 MDMin: 26 03:31:50 -440.366650 0.0272 MDMin: 27 03:31:51 -440.367079 0.0412 MDMin: 28 03:31:51 -440.367428 0.0508 MDMin: 29 03:31:52 -440.367656 0.0304 MDMin: 30 03:31:52 -440.367872 0.0160 MDMin: 31 03:31:52 -440.368127 0.0174 MDMin: 32 03:31:53 -440.368423 0.0212 MDMin: 33 03:31:53 -440.368705 0.0346 MDMin: 34 03:31:54 -440.368930 0.0352 MDMin: 35 03:31:54 -440.369077 0.0162 MDMin: 36 03:31:54 -440.369237 0.0114 MDMin: 37 03:31:55 -440.369427 0.0113 MDMin: 38 03:31:55 -440.369650 0.0180 MDMin: 39 03:31:56 -440.369866 0.0276 MDMin: 40 03:31:56 -440.370021 0.0307 MDMin: 41 03:31:57 -440.370121 0.0100 MDMin: 42 03:31:57 -440.370237 0.0078 MDMin: 43 03:31:57 -440.370378 0.0073 MDMin: 44 03:31:58 -440.370548 0.0135 MDMin: 45 03:31:58 -440.370718 0.0231 MDMin: 46 03:31:59 -440.370842 0.0303 MDMin: 47 03:31:59 -440.370910 0.0071 MDMin: 48 03:31:59 -440.370994 0.0051 MDMin: 49 03:32:00 -440.371098 0.0048 MDMin: 50 03:32:00 -440.371223 0.0087 MDMin: 51 03:32:01 -440.371362 0.0164 MDMin: 52 03:32:01 -440.371477 0.0301 MDMin: 53 03:32:02 -440.371532 0.0106 MDMin: 54 03:32:02 -440.371588 0.0050 MDMin: 55 03:32:03 -440.371658 0.0040 MDMin: 56 03:32:03 -440.371744 0.0061 MDMin: 57 03:32:03 -440.371846 0.0103 MDMin: 58 03:32:04 -440.371943 0.0216 MDMin: 59 03:32:04 -440.372004 0.0211 MDMin: 60 03:32:05 -440.372038 0.0034 MDMin: 61 03:32:05 -440.372086 0.0033 MDMin: 62 03:32:06 -440.372147 0.0032 MDMin: 63 03:32:06 -440.372219 0.0032 MDMin: 64 03:32:07 -440.372306 0.0061 MDMin: 65 03:32:07 -440.372394 0.0154 MDMin: 66 03:32:08 -440.372453 0.0237 MDMin: 67 03:32:08 -440.372471 0.0057 MDMin: 68 03:32:09 -440.372505 0.0030 MDMin: 69 03:32:09 -440.372548 0.0027 MDMin: 70 03:32:10 -440.372600 0.0041 MDMin: 71 03:32:10 -440.372655 0.0069 MDMin: 72 03:32:11 -440.372710 0.0152 MDMin: 73 03:32:11 -440.372741 0.0132 MDMin: 74 03:32:12 -440.372760 0.0026 MDMin: 75 03:32:12 -440.372786 0.0022 MDMin: 76 03:32:13 -440.372821 0.0022 MDMin: 77 03:32:13 -440.372861 0.0045 MDMin: 78 03:32:13 -440.372907 0.0097 MDMin: 79 03:32:14 -440.372945 0.0180 MDMin: 80 03:32:14 -440.372961 0.0041 MDMin: 81 03:32:14 -440.372981 0.0022 MDMin: 82 03:32:15 -440.373006 0.0020 MDMin: 83 03:32:15 -440.373037 0.0034 MDMin: 84 03:32:16 -440.373073 0.0065 MDMin: 85 03:32:16 -440.373108 0.0137 MDMin: 86 03:32:16 -440.373129 0.0111 MDMin: 87 03:32:17 -440.373141 0.0017 MDMin: 88 03:32:17 -440.373159 0.0017 MDMin: 89 03:32:18 -440.373181 0.0016 MDMin: 90 03:32:18 -440.373210 0.0022 MDMin: 91 03:32:19 -440.373243 0.0048 MDMin: 92 03:32:20 -440.373277 0.0123 MDMin: 93 03:32:20 -440.373296 0.0149 MDMin: 94 03:32:21 -440.373304 0.0029 MDMin: 95 03:32:21 -440.373317 0.0016 MDMin: 96 03:32:21 -440.373335 0.0016 MDMin: 97 03:32:22 -440.373357 0.0026 MDMin: 98 03:32:22 -440.373383 0.0054 MDMin: 99 03:32:23 -440.373407 0.0119 MDMin: 100 03:32:23 -440.373422 0.0107 MDMin: 101 03:32:23 -440.373430 0.0013 MDMin: 102 03:32:24 -440.373441 0.0012 MDMin: 103 03:32:24 -440.373457 0.0012 MDMin: 104 03:32:25 -440.373477 0.0012 MDMin: 105 03:32:25 -440.373500 0.0014 MDMin: 106 03:32:25 -440.373525 0.0039 MDMin: 107 03:32:26 -440.373551 0.0125 MDMin: 108 03:32:26 -440.373567 0.0172 MDMin: 109 03:32:27 -440.373570 0.0081 MDMin: 110 03:32:27 -440.373578 0.0021 MDMin: 111 03:32:28 -440.373588 0.0014 MDMin: 112 03:32:28 -440.373601 0.0019 MDMin: 113 03:32:29 -440.373616 0.0032 MDMin: 114 03:32:29 -440.373633 0.0071 MDMin: 115 03:32:30 -440.373648 0.0128 MDMin: 116 03:32:30 -440.373655 0.0048 MDMin: 117 03:32:31 -440.373662 0.0019 MDMin: 118 03:32:31 -440.373672 0.0017 MDMin: 119 03:32:32 -440.373683 0.0022 MDMin: 120 03:32:32 -440.373697 0.0042 MDMin: 121 03:32:33 -440.373711 0.0085 MDMin: 122 03:32:33 -440.373722 0.0109 MDMin: 123 03:32:33 -440.373727 0.0017 MDMin: 124 03:32:34 -440.373733 0.0010 MDMin: 125 03:32:34 -440.373743 0.0011 MDMin: 126 03:32:35 -440.373754 0.0018 MDMin: 127 03:32:35 -440.373767 0.0039 MDMin: 128 03:32:36 -440.373780 0.0093 MDMin: 129 03:32:36 -440.373788 0.0106 MDMin: 130 03:32:37 -440.373792 0.0008 Optimization terminated successfully. Current function value: 440.371282 Iterations: 15 Function evaluations: 30 Formation Energy: 0.634501165161 Migration Energy: 0.39297197821 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3875679970813337, 0.6349985865277858] [6, 0.3913168102763507, 0.6346626886314084] [7, 0.3929719782103689, 0.634501165161339] [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: [0.3875679970813337, 0.3913168102763507] Fitting Results: (array([ 0.39646628, -1.11228523]), 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: [0.3913168102763507, 0.3929719782103689] Fitting Results: (array([ 0.39578707, -0.96557545]), 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: [0.3875679970813337, 0.3913168102763507, 0.3929719782103689] Fitting Results: (array([ 0.39616179, -1.06970067]), array([1.78934839e-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: [0.6349985865277858, 0.6346626886314084] Fitting Results: (array([0.63420129, 0.09966201]), 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: [0.6346626886314084, 0.634501165161339] Fitting Results: (array([0.63422645, 0.09422796]), 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: [0.6349985865277858, 0.6346626886314084, 0.634501165161339] Fitting Results: (array([0.63421257, 0.0980847 ]), array([2.45484798e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.39578706698003774, 0.00037532667193921287] Vacancy Formation Energy: [0.6342264480783862, 2.0472955194696204e-05] FIRE Uncertainty: 1.50499256506e-05 [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" 0.39578706698003774 "source-unit" "eV" "source-std-uncert-value" 0.00037532667193921287 } "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" 2.729178331 "source-unit" "angstrom" } "host-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-c" { "source-value" 4.694111399710001 "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" [ "Mg" ] } } { "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" 0.6342264480783862 "source-unit" "eV" "source-std-uncert-value" 2.0472955194696204e-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" 2.729178331 "source-unit" "angstrom" } "host-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-c" { "source-value" 4.694111399710001 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.2887554880660095 "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" 2.729178331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.694111399710001 "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" [ "Mg" ] } } ]