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: Si ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 diamond [5.431844830513001] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:28:05 -987.549683 0.1677 MDMin: 1 12:28:06 -987.553156 0.1259 MDMin: 2 12:28:08 -987.557603 0.0448 MDMin: 3 12:28:11 -987.559842 0.0555 MDMin: 4 12:28:13 -987.561333 0.0366 MDMin: 5 12:28:17 -987.562298 0.0390 MDMin: 6 12:28:18 -987.562985 0.0242 MDMin: 7 12:28:20 -987.563582 0.0263 MDMin: 8 12:28:20 -987.564092 0.0212 MDMin: 9 12:28:22 -987.564461 0.0215 MDMin: 10 12:28:23 -987.564760 0.0145 MDMin: 11 12:28:25 -987.565021 0.0156 MDMin: 12 12:28:27 -987.565274 0.0126 MDMin: 13 12:28:30 -987.565443 0.0136 MDMin: 14 12:28:33 -987.565631 0.0100 MDMin: 15 12:28:34 -987.565763 0.0103 MDMin: 16 12:28:35 -987.565903 0.0082 MDMin: 17 12:28:39 -987.565988 0.0101 MDMin: 18 12:28:40 -987.566112 0.0070 MDMin: 19 12:28:43 -987.566188 0.0072 MDMin: 20 12:28:44 -987.566265 0.0062 MDMin: 21 12:28:45 -987.566329 0.0069 MDMin: 22 12:28:47 -987.566355 0.0080 MDMin: 23 12:28:49 -987.566454 0.0051 MDMin: 24 12:28:53 -987.566499 0.0046 MDMin: 25 12:28:57 -987.566556 0.0045 MDMin: 26 12:29:00 -987.566575 0.0074 MDMin: 27 12:29:04 -987.566620 0.0077 MDMin: 28 12:29:08 -987.566650 0.0043 MDMin: 29 12:29:09 -987.566673 0.0046 MDMin: 30 12:29:11 -987.566695 0.0058 MDMin: 31 12:29:15 -987.566714 0.0057 MDMin: 32 12:29:17 -987.566728 0.0037 MDMin: 33 12:29:21 -987.566742 0.0038 MDMin: 34 12:29:23 -987.566759 0.0048 MDMin: 35 12:29:26 -987.566771 0.0051 MDMin: 36 12:29:31 -987.566778 0.0030 MDMin: 37 12:29:33 -987.566788 0.0029 MDMin: 38 12:29:35 -987.566801 0.0037 MDMin: 39 12:29:38 -987.566811 0.0044 MDMin: 40 12:29:40 -987.566816 0.0024 MDMin: 41 12:29:43 -987.566823 0.0023 MDMin: 42 12:29:47 -987.566833 0.0029 MDMin: 43 12:29:49 -987.566841 0.0040 MDMin: 44 12:29:52 -987.566844 0.0021 MDMin: 45 12:29:56 -987.566849 0.0019 MDMin: 46 12:29:58 -987.566856 0.0023 MDMin: 47 12:30:01 -987.566862 0.0034 MDMin: 48 12:30:02 -987.566865 0.0021 MDMin: 49 12:30:03 -987.566867 0.0016 MDMin: 50 12:30:06 -987.566872 0.0018 MDMin: 51 12:30:08 -987.566876 0.0026 MDMin: 52 12:30:09 -987.566879 0.0024 MDMin: 53 12:30:10 -987.566880 0.0012 MDMin: 54 12:30:11 -987.566883 0.0012 MDMin: 55 12:30:14 -987.566887 0.0014 MDMin: 56 12:30:15 -987.566891 0.0028 MDMin: 57 12:30:17 -987.566892 0.0014 MDMin: 58 12:30:21 -987.566893 0.0010 Optimization terminated successfully. Current function value: 987.566067 Iterations: 15 Function evaluations: 30 Formation Energy: 2.216287539429004 Migration Energy: 0.1734655071981024 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:31:09 -2350.514897 0.1618 MDMin: 1 12:31:16 -2350.518174 0.1205 MDMin: 2 12:31:23 -2350.522232 0.0430 MDMin: 3 12:31:26 -2350.524194 0.0525 MDMin: 4 12:31:28 -2350.525538 0.0340 MDMin: 5 12:31:32 -2350.526428 0.0378 MDMin: 6 12:31:37 -2350.527059 0.0235 MDMin: 7 12:31:43 -2350.527581 0.0249 MDMin: 8 12:31:49 -2350.528043 0.0197 MDMin: 9 12:31:52 -2350.528385 0.0207 MDMin: 10 12:31:56 -2350.528666 0.0141 MDMin: 11 12:32:03 -2350.528896 0.0150 MDMin: 12 12:32:10 -2350.529119 0.0120 MDMin: 13 12:32:19 -2350.529285 0.0131 MDMin: 14 12:32:23 -2350.529450 0.0095 MDMin: 15 12:32:29 -2350.529568 0.0099 MDMin: 16 12:32:38 -2350.529688 0.0078 MDMin: 17 12:32:47 -2350.529782 0.0092 MDMin: 18 12:32:55 -2350.529873 0.0079 MDMin: 19 12:33:03 -2350.529957 0.0069 MDMin: 20 12:33:11 -2350.530026 0.0059 MDMin: 21 12:33:18 -2350.530095 0.0061 MDMin: 22 12:33:21 -2350.530116 0.0079 MDMin: 23 12:33:28 -2350.530211 0.0049 MDMin: 24 12:33:34 -2350.530250 0.0045 MDMin: 25 12:33:39 -2350.530295 0.0044 MDMin: 26 12:33:43 -2350.530311 0.0066 MDMin: 27 12:33:48 -2350.530365 0.0058 MDMin: 28 12:33:57 -2350.530392 0.0035 MDMin: 29 12:34:02 -2350.530418 0.0038 MDMin: 30 12:34:09 -2350.530450 0.0061 MDMin: 31 12:34:15 -2350.530472 0.0080 MDMin: 32 12:34:21 -2350.530481 0.0027 MDMin: 33 12:34:23 -2350.530499 0.0026 MDMin: 34 12:34:26 -2350.530526 0.0033 MDMin: 35 12:34:31 -2350.530553 0.0072 MDMin: 36 12:34:32 -2350.530565 0.0071 MDMin: 37 12:34:35 -2350.530570 0.0033 MDMin: 38 12:34:38 -2350.530582 0.0039 MDMin: 39 12:34:40 -2350.530593 0.0049 MDMin: 40 12:34:43 -2350.530600 0.0037 MDMin: 41 12:34:46 -2350.530607 0.0028 MDMin: 42 12:34:52 -2350.530616 0.0031 MDMin: 43 12:34:55 -2350.530625 0.0039 MDMin: 44 12:35:00 -2350.530631 0.0032 MDMin: 45 12:35:02 -2350.530636 0.0021 MDMin: 46 12:35:04 -2350.530642 0.0022 MDMin: 47 12:35:07 -2350.530650 0.0028 MDMin: 48 12:35:12 -2350.530656 0.0028 MDMin: 49 12:35:16 -2350.530659 0.0016 MDMin: 50 12:35:20 -2350.530664 0.0017 MDMin: 51 12:35:25 -2350.530671 0.0021 MDMin: 52 12:35:28 -2350.530676 0.0026 MDMin: 53 12:35:32 -2350.530679 0.0013 MDMin: 54 12:35:37 -2350.530682 0.0013 MDMin: 55 12:35:42 -2350.530688 0.0017 MDMin: 56 12:35:45 -2350.530693 0.0022 MDMin: 57 12:35:47 -2350.530695 0.0012 MDMin: 58 12:35:50 -2350.530698 0.0011 MDMin: 59 12:35:51 -2350.530702 0.0013 MDMin: 60 12:35:53 -2350.530706 0.0018 MDMin: 61 12:35:55 -2350.530708 0.0013 MDMin: 62 12:35:59 -2350.530709 0.0009 Optimization terminated successfully. Current function value: 2350.529862 Iterations: 15 Function evaluations: 30 Formation Energy: 2.1651509450744015 Migration Energy: 0.1767266758133701 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:36:28 -4597.501477 0.1598 MDMin: 1 12:36:36 -4597.504707 0.1187 MDMin: 2 12:36:42 -4597.508677 0.0427 MDMin: 3 12:36:49 -4597.510587 0.0518 MDMin: 4 12:36:53 -4597.511890 0.0335 MDMin: 5 12:36:57 -4597.512754 0.0373 MDMin: 6 12:37:00 -4597.513368 0.0232 MDMin: 7 12:37:03 -4597.513874 0.0245 MDMin: 8 12:37:06 -4597.514321 0.0194 MDMin: 9 12:37:13 -4597.514653 0.0204 MDMin: 10 12:37:18 -4597.514928 0.0139 MDMin: 11 12:37:22 -4597.515151 0.0148 MDMin: 12 12:37:26 -4597.515368 0.0118 MDMin: 13 12:37:29 -4597.515530 0.0129 MDMin: 14 12:37:31 -4597.515687 0.0094 MDMin: 15 12:37:34 -4597.515803 0.0098 MDMin: 16 12:37:37 -4597.515921 0.0077 MDMin: 17 12:37:40 -4597.516014 0.0093 MDMin: 18 12:37:43 -4597.516098 0.0080 MDMin: 19 12:37:45 -4597.516181 0.0068 MDMin: 20 12:37:47 -4597.516249 0.0058 MDMin: 21 12:37:50 -4597.516317 0.0062 MDMin: 22 12:37:53 -4597.516339 0.0082 MDMin: 23 12:37:55 -4597.516430 0.0049 MDMin: 24 12:37:58 -4597.516468 0.0044 MDMin: 25 12:38:01 -4597.516512 0.0044 MDMin: 26 12:38:04 -4597.516531 0.0068 MDMin: 27 12:38:06 -4597.516581 0.0060 MDMin: 28 12:38:10 -4597.516606 0.0035 MDMin: 29 12:38:15 -4597.516632 0.0039 MDMin: 30 12:38:18 -4597.516664 0.0062 MDMin: 31 12:38:21 -4597.516685 0.0083 MDMin: 32 12:38:24 -4597.516694 0.0027 MDMin: 33 12:38:28 -4597.516712 0.0026 MDMin: 34 12:38:30 -4597.516739 0.0031 MDMin: 35 12:38:33 -4597.516768 0.0067 MDMin: 36 12:38:36 -4597.516782 0.0090 MDMin: 37 12:38:40 -4597.516787 0.0040 MDMin: 38 12:38:43 -4597.516799 0.0050 MDMin: 39 12:38:46 -4597.516808 0.0042 MDMin: 40 12:38:49 -4597.516815 0.0030 MDMin: 41 12:38:51 -4597.516824 0.0032 MDMin: 42 12:38:54 -4597.516834 0.0043 MDMin: 43 12:38:56 -4597.516842 0.0042 MDMin: 44 12:38:59 -4597.516847 0.0024 MDMin: 45 12:39:03 -4597.516854 0.0024 MDMin: 46 12:39:06 -4597.516862 0.0031 MDMin: 47 12:39:09 -4597.516869 0.0036 MDMin: 48 12:39:12 -4597.516873 0.0018 MDMin: 49 12:39:15 -4597.516878 0.0018 MDMin: 50 12:39:18 -4597.516886 0.0024 MDMin: 51 12:39:20 -4597.516892 0.0031 MDMin: 52 12:39:23 -4597.516895 0.0016 MDMin: 53 12:39:26 -4597.516899 0.0014 MDMin: 54 12:39:29 -4597.516905 0.0018 MDMin: 55 12:39:33 -4597.516910 0.0025 MDMin: 56 12:39:35 -4597.516913 0.0016 MDMin: 57 12:39:37 -4597.516916 0.0012 MDMin: 58 12:39:40 -4597.516921 0.0014 MDMin: 59 12:39:43 -4597.516926 0.0019 MDMin: 60 12:39:46 -4597.516929 0.0016 MDMin: 61 12:39:49 -4597.516931 0.0010 Optimization terminated successfully. Current function value: 4597.516076 Iterations: 15 Function evaluations: 30 Formation Energy: 2.1473278942557954 Migration Energy: 0.17782468831592269 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.1734655071981024, 2.216287539429004] [4, 0.1767266758133701, 2.1651509450744015] [5, 0.17782468831592269, 2.1473278942557954] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.1734655071981024, 0.1767266758133701] Fitting Results: (array([ 0.17910645, -0.15230539]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.1767266758133701, 0.17782468831592269] Fitting Results: (array([ 0.1789767 , -0.14400164]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.1734655071981024, 0.1767266758133701, 0.17782468831592269] Fitting Results: (array([ 0.17905082, -0.15059826]), array([1.35169916e-09]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.216287539429004, 2.1651509450744015] Fitting Results: (array([2.12783505, 2.38821716]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.1651509450744015, 2.1473278942557954] Fitting Results: (array([2.1286283 , 2.33744929]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.216287539429004, 2.1651509450744015, 2.1473278942557954] Fitting Results: (array([2.12817513, 2.37778003]), array([5.0525386e-08]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.17897670143335484, 7.412138110216016e-05] Vacancy Formation Energy: [2.128628299954306, 0.00045316702517972374] 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" 0.17897670143335484 "source-unit" "eV" "source-std-uncert-value" 7.412138110216016e-05 } "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" [ "diamond" ] } "host-a" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431844830513001 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.128628299954306 "source-unit" "eV" "source-std-uncert-value" 0.00045316702517972374 } "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" [ "diamond" ] } "host-a" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431844830513001 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -36.83556539303822 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431844830513001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431844830513001 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]