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 Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 hcp [2.966812956347712, 4.824643470164095] 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 16:48:42 -205.998618 1.2903 MDMin: 1 16:48:43 -206.096594 1.0062 MDMin: 2 16:48:45 -206.267312 0.6083 MDMin: 3 16:48:47 -206.385657 0.2556 MDMin: 4 16:48:49 -206.443401 0.0983 MDMin: 5 16:48:51 -206.468707 0.1500 MDMin: 6 16:48:54 -206.476668 0.3062 MDMin: 7 16:48:58 -206.477253 0.2545 MDMin: 8 16:49:05 -206.478729 0.1221 MDMin: 9 16:49:13 -206.480797 0.0378 MDMin: 10 16:49:22 -206.483034 0.0328 MDMin: 11 16:49:26 -206.485396 0.0308 MDMin: 12 16:49:33 -206.487699 0.0413 MDMin: 13 16:49:38 -206.489641 0.0949 MDMin: 14 16:49:45 -206.490550 0.1045 MDMin: 15 16:49:52 -206.490842 0.0268 MDMin: 16 16:49:59 -206.491321 0.0178 MDMin: 17 16:50:05 -206.491898 0.0141 MDMin: 18 16:50:08 -206.492551 0.0138 MDMin: 19 16:50:15 -206.493239 0.0327 MDMin: 20 16:50:22 -206.493871 0.0636 MDMin: 21 16:50:29 -206.494234 0.0719 MDMin: 22 16:50:35 -206.494377 0.0130 MDMin: 23 16:50:41 -206.494593 0.0084 MDMin: 24 16:50:45 -206.494862 0.0078 MDMin: 25 16:50:51 -206.495173 0.0086 MDMin: 26 16:50:58 -206.495513 0.0130 MDMin: 27 16:51:04 -206.495849 0.0348 MDMin: 28 16:51:08 -206.496082 0.0525 MDMin: 29 16:51:13 -206.496156 0.0069 MDMin: 30 16:51:16 -206.496271 0.0057 MDMin: 31 16:51:22 -206.496414 0.0055 MDMin: 32 16:51:29 -206.496581 0.0061 MDMin: 33 16:51:33 -206.496764 0.0090 MDMin: 34 16:51:40 -206.496946 0.0183 MDMin: 35 16:51:45 -206.497075 0.0301 MDMin: 36 16:51:50 -206.497124 0.0043 MDMin: 37 16:51:56 -206.497192 0.0042 MDMin: 38 16:52:01 -206.497276 0.0040 MDMin: 39 16:52:05 -206.497376 0.0038 MDMin: 40 16:52:12 -206.497486 0.0046 MDMin: 41 16:52:18 -206.497600 0.0106 MDMin: 42 16:52:23 -206.497690 0.0199 MDMin: 43 16:52:27 -206.497721 0.0031 MDMin: 44 16:52:28 -206.497760 0.0031 MDMin: 45 16:52:30 -206.497810 0.0029 MDMin: 46 16:52:33 -206.497869 0.0028 MDMin: 47 16:52:36 -206.497936 0.0031 MDMin: 48 16:52:39 -206.498008 0.0085 MDMin: 49 16:52:41 -206.498071 0.0207 MDMin: 50 16:52:42 -206.498095 0.0097 MDMin: 51 16:52:43 -206.498113 0.0023 MDMin: 52 16:52:44 -206.498137 0.0022 MDMin: 53 16:52:49 -206.498169 0.0021 MDMin: 54 16:52:55 -206.498206 0.0020 MDMin: 55 16:52:59 -206.498249 0.0019 MDMin: 56 16:53:04 -206.498296 0.0030 MDMin: 57 16:53:06 -206.498343 0.0088 MDMin: 58 16:53:09 -206.498374 0.0144 MDMin: 59 16:53:13 -206.498379 0.0066 MDMin: 60 16:53:18 -206.498392 0.0017 MDMin: 61 16:53:23 -206.498407 0.0015 MDMin: 62 16:53:28 -206.498427 0.0015 MDMin: 63 16:53:31 -206.498450 0.0015 MDMin: 64 16:53:34 -206.498475 0.0029 MDMin: 65 16:53:37 -206.498501 0.0059 MDMin: 66 16:53:41 -206.498516 0.0068 MDMin: 67 16:53:45 -206.498524 0.0013 MDMin: 68 16:53:49 -206.498535 0.0012 MDMin: 69 16:53:53 -206.498548 0.0012 MDMin: 70 16:53:56 -206.498565 0.0012 MDMin: 71 16:53:57 -206.498584 0.0011 MDMin: 72 16:53:59 -206.498605 0.0011 MDMin: 73 16:54:00 -206.498628 0.0011 MDMin: 74 16:54:03 -206.498653 0.0034 MDMin: 75 16:54:06 -206.498674 0.0099 MDMin: 76 16:54:09 -206.498679 0.0019 MDMin: 77 16:54:12 -206.498685 0.0009 Optimization terminated successfully. Current function value: 206.497988 Iterations: 17 Function evaluations: 34 Formation Energy: 0.9339454708330948 Migration Energy: 0.1506087611872431 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:54:57 -344.942816 1.3035 MDMin: 1 16:55:02 -345.043721 1.0162 MDMin: 2 16:55:08 -345.219072 0.6160 MDMin: 3 16:55:13 -345.339318 0.2532 MDMin: 4 16:55:19 -345.397751 0.0992 MDMin: 5 16:55:24 -345.422793 0.1588 MDMin: 6 16:55:30 -345.430194 0.3029 MDMin: 7 16:55:36 -345.430710 0.2508 MDMin: 8 16:55:42 -345.432062 0.1179 MDMin: 9 16:55:48 -345.434066 0.0379 MDMin: 10 16:55:53 -345.436263 0.0327 MDMin: 11 16:56:00 -345.438592 0.0305 MDMin: 12 16:56:04 -345.440876 0.0432 MDMin: 13 16:56:08 -345.442814 0.0922 MDMin: 14 16:56:13 -345.443740 0.1020 MDMin: 15 16:56:16 -345.444060 0.0254 MDMin: 16 16:56:18 -345.444571 0.0176 MDMin: 17 16:56:20 -345.445188 0.0154 MDMin: 18 16:56:23 -345.445887 0.0144 MDMin: 19 16:56:25 -345.446626 0.0299 MDMin: 20 16:56:28 -345.447308 0.0613 MDMin: 21 16:56:29 -345.447703 0.0746 MDMin: 22 16:56:31 -345.447870 0.0148 MDMin: 23 16:56:34 -345.448112 0.0088 MDMin: 24 16:56:36 -345.448413 0.0079 MDMin: 25 16:56:39 -345.448763 0.0078 MDMin: 26 16:56:42 -345.449146 0.0113 MDMin: 27 16:56:44 -345.449528 0.0223 MDMin: 28 16:56:46 -345.449804 0.0407 MDMin: 29 16:56:48 -345.449901 0.0070 MDMin: 30 16:56:49 -345.450036 0.0061 MDMin: 31 16:56:51 -345.450204 0.0059 MDMin: 32 16:56:52 -345.450401 0.0057 MDMin: 33 16:56:53 -345.450620 0.0069 MDMin: 34 16:56:54 -345.450844 0.0185 MDMin: 35 16:56:55 -345.451020 0.0381 MDMin: 36 16:56:57 -345.451081 0.0068 MDMin: 37 16:56:59 -345.451157 0.0046 MDMin: 38 16:57:00 -345.451252 0.0045 MDMin: 39 16:57:01 -345.451365 0.0043 MDMin: 40 16:57:02 -345.451492 0.0056 MDMin: 41 16:57:03 -345.451624 0.0119 MDMin: 42 16:57:05 -345.451733 0.0201 MDMin: 43 16:57:07 -345.451779 0.0051 MDMin: 44 16:57:10 -345.451825 0.0036 MDMin: 45 16:57:12 -345.451881 0.0035 MDMin: 46 16:57:13 -345.451949 0.0033 MDMin: 47 16:57:14 -345.452026 0.0040 MDMin: 48 16:57:15 -345.452105 0.0086 MDMin: 49 16:57:16 -345.452167 0.0136 MDMin: 50 16:57:17 -345.452196 0.0033 MDMin: 51 16:57:19 -345.452228 0.0028 MDMin: 52 16:57:20 -345.452268 0.0027 MDMin: 53 16:57:22 -345.452317 0.0026 MDMin: 54 16:57:24 -345.452372 0.0031 MDMin: 55 16:57:26 -345.452430 0.0060 MDMin: 56 16:57:27 -345.452479 0.0119 MDMin: 57 16:57:31 -345.452501 0.0051 MDMin: 58 16:57:34 -345.452521 0.0022 MDMin: 59 16:57:37 -345.452547 0.0022 MDMin: 60 16:57:39 -345.452579 0.0021 MDMin: 61 16:57:43 -345.452615 0.0026 MDMin: 62 16:57:47 -345.452654 0.0055 MDMin: 63 16:57:49 -345.452689 0.0102 MDMin: 64 16:57:52 -345.452707 0.0063 MDMin: 65 16:57:55 -345.452719 0.0018 MDMin: 66 16:57:59 -345.452735 0.0017 MDMin: 67 16:58:02 -345.452755 0.0017 MDMin: 68 16:58:04 -345.452779 0.0016 MDMin: 69 16:58:05 -345.452807 0.0016 MDMin: 70 16:58:06 -345.452837 0.0038 MDMin: 71 16:58:07 -345.452863 0.0087 MDMin: 72 16:58:09 -345.452873 0.0033 MDMin: 73 16:58:10 -345.452882 0.0014 MDMin: 74 16:58:11 -345.452894 0.0013 MDMin: 75 16:58:12 -345.452909 0.0013 MDMin: 76 16:58:15 -345.452926 0.0013 MDMin: 77 16:58:16 -345.452946 0.0016 MDMin: 78 16:58:17 -345.452967 0.0037 MDMin: 79 16:58:18 -345.452985 0.0078 MDMin: 80 16:58:19 -345.452991 0.0016 MDMin: 81 16:58:20 -345.452999 0.0011 MDMin: 82 16:58:21 -345.453008 0.0011 MDMin: 83 16:58:22 -345.453020 0.0010 MDMin: 84 16:58:24 -345.453033 0.0010 MDMin: 85 16:58:25 -345.453048 0.0023 MDMin: 86 16:58:26 -345.453062 0.0050 MDMin: 87 16:58:28 -345.453070 0.0049 MDMin: 88 16:58:30 -345.453074 0.0009 Optimization terminated successfully. Current function value: 345.452253 Iterations: 17 Function evaluations: 34 Formation Energy: 0.7687971768798434 Migration Energy: 0.15340361738060437 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:58:54 -534.056482 1.3146 MDMin: 1 16:58:57 -534.159449 1.0260 MDMin: 2 16:59:00 -534.338250 0.6214 MDMin: 3 16:59:02 -534.459828 0.2514 MDMin: 4 16:59:05 -534.518898 0.0996 MDMin: 5 16:59:07 -534.543885 0.1637 MDMin: 6 16:59:09 -534.551012 0.3009 MDMin: 7 16:59:11 -534.551494 0.2485 MDMin: 8 16:59:13 -534.552783 0.1151 MDMin: 9 16:59:15 -534.554751 0.0380 MDMin: 10 16:59:18 -534.556914 0.0327 MDMin: 11 16:59:21 -534.559202 0.0304 MDMin: 12 16:59:23 -534.561437 0.0450 MDMin: 13 16:59:25 -534.563312 0.0910 MDMin: 14 16:59:26 -534.564175 0.0939 MDMin: 15 16:59:28 -534.564508 0.0234 MDMin: 16 16:59:30 -534.565021 0.0160 MDMin: 17 16:59:31 -534.565641 0.0158 MDMin: 18 16:59:33 -534.566345 0.0152 MDMin: 19 16:59:35 -534.567088 0.0235 MDMin: 20 16:59:36 -534.567771 0.0511 MDMin: 21 16:59:38 -534.568160 0.0668 MDMin: 22 16:59:39 -534.568332 0.0164 MDMin: 23 16:59:41 -534.568580 0.0086 MDMin: 24 16:59:43 -534.568888 0.0079 MDMin: 25 16:59:44 -534.569248 0.0095 MDMin: 26 16:59:46 -534.569641 0.0125 MDMin: 27 16:59:47 -534.570033 0.0236 MDMin: 28 16:59:49 -534.570312 0.0319 MDMin: 29 16:59:50 -534.570417 0.0074 MDMin: 30 16:59:52 -534.570561 0.0061 MDMin: 31 16:59:53 -534.570741 0.0059 MDMin: 32 16:59:55 -534.570954 0.0057 MDMin: 33 16:59:56 -534.571190 0.0067 MDMin: 34 16:59:58 -534.571436 0.0133 MDMin: 35 17:00:00 -534.571635 0.0286 MDMin: 36 17:00:01 -534.571715 0.0119 MDMin: 37 17:00:03 -534.571796 0.0054 MDMin: 38 17:00:04 -534.571897 0.0053 MDMin: 39 17:00:06 -534.572018 0.0057 MDMin: 40 17:00:07 -534.572154 0.0101 MDMin: 41 17:00:09 -534.572291 0.0182 MDMin: 42 17:00:10 -534.572392 0.0241 MDMin: 43 17:00:12 -534.572441 0.0054 MDMin: 44 17:00:13 -534.572500 0.0039 MDMin: 45 17:00:15 -534.572575 0.0037 MDMin: 46 17:00:16 -534.572664 0.0036 MDMin: 47 17:00:18 -534.572764 0.0051 MDMin: 48 17:00:20 -534.572866 0.0103 MDMin: 49 17:00:21 -534.572943 0.0153 MDMin: 50 17:00:23 -534.572972 0.0032 MDMin: 51 17:00:24 -534.573013 0.0031 MDMin: 52 17:00:26 -534.573065 0.0030 MDMin: 53 17:00:27 -534.573127 0.0029 MDMin: 54 17:00:29 -534.573199 0.0028 MDMin: 55 17:00:30 -534.573277 0.0047 MDMin: 56 17:00:32 -534.573353 0.0121 MDMin: 57 17:00:33 -534.573395 0.0140 MDMin: 58 17:00:35 -534.573409 0.0043 MDMin: 59 17:00:36 -534.573433 0.0024 MDMin: 60 17:00:38 -534.573464 0.0024 MDMin: 61 17:00:39 -534.573502 0.0023 MDMin: 62 17:00:41 -534.573547 0.0022 MDMin: 63 17:00:43 -534.573595 0.0035 MDMin: 64 17:00:44 -534.573644 0.0079 MDMin: 65 17:00:46 -534.573675 0.0094 MDMin: 66 17:00:47 -534.573687 0.0020 MDMin: 67 17:00:49 -534.573706 0.0020 MDMin: 68 17:00:50 -534.573730 0.0019 MDMin: 69 17:00:52 -534.573759 0.0019 MDMin: 70 17:00:53 -534.573793 0.0018 MDMin: 71 17:00:55 -534.573830 0.0020 MDMin: 72 17:00:56 -534.573868 0.0056 MDMin: 73 17:00:58 -534.573897 0.0114 MDMin: 74 17:00:59 -534.573904 0.0023 MDMin: 75 17:01:01 -534.573917 0.0015 MDMin: 76 17:01:02 -534.573933 0.0015 MDMin: 77 17:01:04 -534.573952 0.0015 MDMin: 78 17:01:05 -534.573974 0.0019 MDMin: 79 17:01:07 -534.573997 0.0038 MDMin: 80 17:01:09 -534.574016 0.0062 MDMin: 81 17:01:11 -534.574025 0.0024 MDMin: 82 17:01:13 -534.574034 0.0013 MDMin: 83 17:01:14 -534.574046 0.0013 MDMin: 84 17:01:16 -534.574060 0.0012 MDMin: 85 17:01:17 -534.574075 0.0012 MDMin: 86 17:01:19 -534.574093 0.0022 MDMin: 87 17:01:21 -534.574109 0.0042 MDMin: 88 17:01:23 -534.574119 0.0040 MDMin: 89 17:01:25 -534.574125 0.0011 MDMin: 90 17:01:26 -534.574133 0.0011 MDMin: 91 17:01:28 -534.574143 0.0010 MDMin: 92 17:01:29 -534.574154 0.0010 MDMin: 93 17:01:31 -534.574167 0.0010 MDMin: 94 17:01:32 -534.574182 0.0024 MDMin: 95 17:01:34 -534.574194 0.0060 MDMin: 96 17:01:35 -534.574200 0.0036 MDMin: 97 17:01:37 -534.574204 0.0009 Optimization terminated successfully. Current function value: 534.573228 Iterations: 17 Function evaluations: 34 Formation Energy: 0.5428068600023153 Migration Energy: 0.15575929870590244 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.1506087611872431, 0.9339454708330948] [6, 0.15340361738060437, 0.7687971768798434] [7, 0.15575929870590244, 0.5428068600023153] [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: [0.1506087611872431, 0.15340361738060437] Fitting Results: (array([ 0.15724271, -0.82924305]), 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: [0.15340361738060437, 0.15575929870590244] Fitting Results: (array([ 0.15976581, -1.374234 ]), 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: [0.1506087611872431, 0.15340361738060437, 0.15575929870590244] Fitting Results: (array([ 0.15837381, -0.9874343 ]), array([2.46919466e-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: [0.9339454708330948, 0.7687971768798434] Fitting Results: (array([ 0.54194512, 49.00004326]), 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: [0.7687971768798434, 0.5428068600023153] Fitting Results: (array([ 0.15844538, 131.83598895]), 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: [0.9339454708330948, 0.7687971768798434, 0.5428068600023153] Fitting Results: (array([ 0.37002312, 73.04433559]), array([0.00570446]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.1597658118260944, 0.001392003854568058] Vacancy Formation Energy: [0.15844537617911783, 0.21157774250138786] 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" 0.1597658118260944 "source-unit" "eV" "source-std-uncert-value" 0.001392003854568058 } "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" 2.966812956347712 "source-unit" "angstrom" } "host-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "host-c" { "source-value" 4.824643470164095 "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" 0.15844537617911783 "source-unit" "eV" "source-std-uncert-value" 0.21157774250138786 } "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" 2.966812956347712 "source-unit" "angstrom" } "host-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "host-c" { "source-value" 4.824643470164095 "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" -2.465769149348884 "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" 2.966812956347712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.824643470164095 "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" ] } } ]