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 IMD_EAM_Schopf_CaCd__MO_145183423516_002 hcp [3.08547665429, 5.70838744827] 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 23:01:56 -187.053699 0.7614 MDMin: 1 23:01:57 -187.097557 0.6758 MDMin: 2 23:01:57 -187.196222 0.4825 MDMin: 3 23:01:57 -187.290481 0.2952 MDMin: 4 23:01:57 -187.354971 0.1534 MDMin: 5 23:01:58 -187.395193 0.0860 MDMin: 6 23:01:58 -187.420189 0.0560 MDMin: 7 23:01:58 -187.434641 0.0804 MDMin: 8 23:01:59 -187.439088 0.1454 MDMin: 9 23:01:59 -187.439544 0.1277 MDMin: 10 23:01:59 -187.440675 0.0789 MDMin: 11 23:01:59 -187.441991 0.0311 MDMin: 12 23:02:00 -187.443288 0.0288 MDMin: 13 23:02:00 -187.444628 0.0269 MDMin: 14 23:02:00 -187.446055 0.0245 MDMin: 15 23:02:00 -187.447514 0.0220 MDMin: 16 23:02:01 -187.448959 0.0193 MDMin: 17 23:02:01 -187.450362 0.0166 MDMin: 18 23:02:01 -187.451644 0.0216 MDMin: 19 23:02:01 -187.452649 0.0495 MDMin: 20 23:02:01 -187.452913 0.0112 MDMin: 21 23:02:02 -187.453155 0.0107 MDMin: 22 23:02:02 -187.453433 0.0102 MDMin: 23 23:02:02 -187.453744 0.0096 MDMin: 24 23:02:02 -187.454081 0.0089 MDMin: 25 23:02:03 -187.454434 0.0082 MDMin: 26 23:02:03 -187.454798 0.0074 MDMin: 27 23:02:03 -187.455165 0.0066 MDMin: 28 23:02:03 -187.455518 0.0183 MDMin: 29 23:02:04 -187.455798 0.0416 MDMin: 30 23:02:04 -187.455875 0.0051 MDMin: 31 23:02:04 -187.455962 0.0050 MDMin: 32 23:02:05 -187.456064 0.0048 MDMin: 33 23:02:05 -187.456179 0.0045 MDMin: 34 23:02:05 -187.456306 0.0043 MDMin: 35 23:02:05 -187.456443 0.0040 MDMin: 36 23:02:06 -187.456586 0.0037 MDMin: 37 23:02:06 -187.456736 0.0034 MDMin: 38 23:02:06 -187.456886 0.0062 MDMin: 39 23:02:06 -187.457028 0.0174 MDMin: 40 23:02:07 -187.457115 0.0235 MDMin: 41 23:02:07 -187.457138 0.0074 MDMin: 42 23:02:07 -187.457174 0.0026 MDMin: 43 23:02:08 -187.457217 0.0025 MDMin: 44 23:02:08 -187.457267 0.0024 MDMin: 45 23:02:08 -187.457324 0.0023 MDMin: 46 23:02:08 -187.457387 0.0022 MDMin: 47 23:02:08 -187.457455 0.0021 MDMin: 48 23:02:09 -187.457528 0.0019 MDMin: 49 23:02:09 -187.457603 0.0019 MDMin: 50 23:02:09 -187.457682 0.0020 MDMin: 51 23:02:09 -187.457761 0.0048 MDMin: 52 23:02:09 -187.457832 0.0137 MDMin: 53 23:02:10 -187.457871 0.0138 MDMin: 54 23:02:10 -187.457882 0.0052 MDMin: 55 23:02:10 -187.457899 0.0013 MDMin: 56 23:02:10 -187.457920 0.0014 MDMin: 57 23:02:11 -187.457945 0.0013 MDMin: 58 23:02:11 -187.457974 0.0013 MDMin: 59 23:02:11 -187.458006 0.0012 MDMin: 60 23:02:11 -187.458041 0.0012 MDMin: 61 23:02:12 -187.458079 0.0011 MDMin: 62 23:02:12 -187.458119 0.0011 MDMin: 63 23:02:12 -187.458161 0.0011 MDMin: 64 23:02:12 -187.458205 0.0015 MDMin: 65 23:02:13 -187.458245 0.0026 MDMin: 66 23:02:13 -187.458275 0.0045 MDMin: 67 23:02:13 -187.458305 0.0036 MDMin: 68 23:02:13 -187.458320 0.0011 MDMin: 69 23:02:14 -187.458334 0.0009 Optimization terminated successfully. Current function value: 187.457366 Iterations: 15 Function evaluations: 30 Formation Energy: 0.392564041374 Migration Energy: 0.125583704015 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:21 -324.447936 0.7672 MDMin: 1 23:02:21 -324.492413 0.6795 MDMin: 2 23:02:22 -324.592104 0.4838 MDMin: 3 23:02:22 -324.686842 0.2945 MDMin: 4 23:02:23 -324.751464 0.1528 MDMin: 5 23:02:23 -324.791706 0.0862 MDMin: 6 23:02:23 -324.816443 0.0559 MDMin: 7 23:02:24 -324.830381 0.0821 MDMin: 8 23:02:24 -324.834333 0.1118 MDMin: 9 23:02:25 -324.834828 0.0975 MDMin: 10 23:02:25 -324.836042 0.0585 MDMin: 11 23:02:26 -324.837426 0.0322 MDMin: 12 23:02:26 -324.838757 0.0302 MDMin: 13 23:02:26 -324.840160 0.0283 MDMin: 14 23:02:27 -324.841652 0.0260 MDMin: 15 23:02:27 -324.843195 0.0235 MDMin: 16 23:02:28 -324.844725 0.0206 MDMin: 17 23:02:28 -324.846204 0.0178 MDMin: 18 23:02:28 -324.847579 0.0147 MDMin: 19 23:02:29 -324.848765 0.0314 MDMin: 20 23:02:29 -324.849297 0.0550 MDMin: 21 23:02:29 -324.849324 0.0485 MDMin: 22 23:02:30 -324.849404 0.0308 MDMin: 23 23:02:30 -324.849540 0.0106 MDMin: 24 23:02:31 -324.849726 0.0103 MDMin: 25 23:02:31 -324.849948 0.0098 MDMin: 26 23:02:31 -324.850198 0.0092 MDMin: 27 23:02:32 -324.850473 0.0086 MDMin: 28 23:02:32 -324.850763 0.0080 MDMin: 29 23:02:33 -324.851068 0.0073 MDMin: 30 23:02:33 -324.851374 0.0066 MDMin: 31 23:02:33 -324.851682 0.0059 MDMin: 32 23:02:34 -324.851976 0.0081 MDMin: 33 23:02:34 -324.852217 0.0289 MDMin: 34 23:02:34 -324.852333 0.0205 MDMin: 35 23:02:35 -324.852360 0.0105 MDMin: 36 23:02:35 -324.852402 0.0041 MDMin: 37 23:02:35 -324.852456 0.0040 MDMin: 38 23:02:36 -324.852521 0.0039 MDMin: 39 23:02:36 -324.852596 0.0037 MDMin: 40 23:02:36 -324.852680 0.0035 MDMin: 41 23:02:37 -324.852771 0.0033 MDMin: 42 23:02:37 -324.852869 0.0031 MDMin: 43 23:02:38 -324.852972 0.0029 MDMin: 44 23:02:38 -324.853078 0.0026 MDMin: 45 23:02:39 -324.853187 0.0027 MDMin: 46 23:02:39 -324.853293 0.0094 MDMin: 47 23:02:39 -324.853381 0.0240 MDMin: 48 23:02:40 -324.853407 0.0024 MDMin: 49 23:02:40 -324.853434 0.0019 MDMin: 50 23:02:40 -324.853466 0.0018 MDMin: 51 23:02:41 -324.853502 0.0018 MDMin: 52 23:02:41 -324.853543 0.0017 MDMin: 53 23:02:41 -324.853588 0.0016 MDMin: 54 23:02:42 -324.853636 0.0016 MDMin: 55 23:02:42 -324.853687 0.0014 MDMin: 56 23:02:42 -324.853741 0.0018 MDMin: 57 23:02:43 -324.853796 0.0039 MDMin: 58 23:02:43 -324.853847 0.0104 MDMin: 59 23:02:43 -324.853875 0.0105 MDMin: 60 23:02:44 -324.853884 0.0029 MDMin: 61 23:02:44 -324.853898 0.0011 MDMin: 62 23:02:44 -324.853915 0.0011 MDMin: 63 23:02:44 -324.853935 0.0010 MDMin: 64 23:02:45 -324.853959 0.0010 Optimization terminated successfully. Current function value: 324.853016 Iterations: 15 Function evaluations: 30 Formation Energy: 0.39025268856 Migration Energy: 0.128001905316 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:02:52 -516.197186 0.7713 MDMin: 1 23:02:53 -516.242088 0.6826 MDMin: 2 23:02:54 -516.342557 0.4852 MDMin: 3 23:02:54 -516.437663 0.2946 MDMin: 4 23:02:55 -516.502395 0.1526 MDMin: 5 23:02:55 -516.542640 0.0863 MDMin: 6 23:02:56 -516.567329 0.0560 MDMin: 7 23:02:56 -516.581005 0.0838 MDMin: 8 23:02:57 -516.584888 0.1104 MDMin: 9 23:02:57 -516.585380 0.0963 MDMin: 10 23:02:58 -516.586587 0.0575 MDMin: 11 23:02:59 -516.587974 0.0321 MDMin: 12 23:02:59 -516.589293 0.0302 MDMin: 13 23:03:00 -516.590686 0.0283 MDMin: 14 23:03:01 -516.592171 0.0260 MDMin: 15 23:03:01 -516.593706 0.0235 MDMin: 16 23:03:02 -516.595237 0.0208 MDMin: 17 23:03:02 -516.596710 0.0179 MDMin: 18 23:03:03 -516.598093 0.0149 MDMin: 19 23:03:04 -516.599282 0.0272 MDMin: 20 23:03:04 -516.599883 0.0579 MDMin: 21 23:03:05 -516.599909 0.0511 MDMin: 22 23:03:05 -516.599986 0.0326 MDMin: 23 23:03:06 -516.600121 0.0107 MDMin: 24 23:03:07 -516.600310 0.0102 MDMin: 25 23:03:07 -516.600529 0.0097 MDMin: 26 23:03:08 -516.600777 0.0092 MDMin: 27 23:03:08 -516.601045 0.0086 MDMin: 28 23:03:09 -516.601327 0.0079 MDMin: 29 23:03:10 -516.601621 0.0072 MDMin: 30 23:03:10 -516.601918 0.0065 MDMin: 31 23:03:11 -516.602208 0.0057 MDMin: 32 23:03:11 -516.602488 0.0133 MDMin: 33 23:03:12 -516.602699 0.0389 MDMin: 34 23:03:13 -516.602737 0.0107 MDMin: 35 23:03:14 -516.602798 0.0042 MDMin: 36 23:03:14 -516.602867 0.0040 MDMin: 37 23:03:15 -516.602945 0.0038 MDMin: 38 23:03:16 -516.603030 0.0037 MDMin: 39 23:03:16 -516.603122 0.0034 MDMin: 40 23:03:17 -516.603219 0.0032 MDMin: 41 23:03:17 -516.603318 0.0078 MDMin: 42 23:03:18 -516.603407 0.0144 MDMin: 43 23:03:18 -516.603461 0.0149 MDMin: 44 23:03:19 -516.603488 0.0025 MDMin: 45 23:03:19 -516.603521 0.0024 MDMin: 46 23:03:20 -516.603560 0.0023 MDMin: 47 23:03:21 -516.603604 0.0023 MDMin: 48 23:03:21 -516.603653 0.0021 MDMin: 49 23:03:22 -516.603706 0.0020 MDMin: 50 23:03:23 -516.603763 0.0019 MDMin: 51 23:03:23 -516.603823 0.0019 MDMin: 52 23:03:24 -516.603885 0.0016 MDMin: 53 23:03:25 -516.603949 0.0015 MDMin: 54 23:03:26 -516.604009 0.0045 MDMin: 55 23:03:26 -516.604054 0.0099 MDMin: 56 23:03:27 -516.604077 0.0012 MDMin: 57 23:03:27 -516.604094 0.0012 MDMin: 58 23:03:28 -516.604115 0.0012 MDMin: 59 23:03:29 -516.604138 0.0011 MDMin: 60 23:03:29 -516.604164 0.0011 MDMin: 61 23:03:30 -516.604192 0.0010 MDMin: 62 23:03:31 -516.604223 0.0011 MDMin: 63 23:03:32 -516.604255 0.0012 MDMin: 64 23:03:33 -516.604289 0.0022 MDMin: 65 23:03:33 -516.604323 0.0059 MDMin: 66 23:03:34 -516.604348 0.0105 MDMin: 67 23:03:35 -516.604358 0.0008 Optimization terminated successfully. Current function value: 516.603415 Iterations: 15 Function evaluations: 30 Formation Energy: 0.389170418464 Migration Energy: 0.128806992291 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.12558370401487196, 0.39256404137375966] [6, 0.12800190531578437, 0.39025268855994] [7, 0.1288069922907198, 0.38917041846434586] [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: [0.12558370401487196, 0.12800190531578437] Fitting Results: (array([ 0.13132361, -0.7174883 ]), 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: [0.12800190531578437, 0.1288069922907198] Fitting Results: (array([ 0.13017627, -0.46966365]), 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: [0.12558370401487196, 0.12800190531578437, 0.1288069922907198] Fitting Results: (array([ 0.13080926, -0.64555373]), array([5.10582272e-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: [0.39256404137375966, 0.39025268855994] Fitting Results: (array([0.38707775, 0.685786 ]), 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: [0.39025268855994, 0.38917041846434586] Fitting Results: (array([0.38732971, 0.63136399]), 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: [0.39256404137375966, 0.39025268855994, 0.38917041846434586] Fitting Results: (array([0.3871907 , 0.66998925]), array([2.46221447e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.13017627407486185, 0.0006342737597178056] Vacancy Formation Energy: [0.3873297071206581, 0.0001419040681482399] FIRE Uncertainty: 2.85445894406e-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" 0.13017627407486185 "source-unit" "eV" "source-std-uncert-value" 0.0006342737597178056 } "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" 3.08547665429 "source-unit" "angstrom" } "host-b" { "source-value" 3.08547665429 "source-unit" "angstrom" } "host-c" { "source-value" 5.70838744827 "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" 0.3873297071206581 "source-unit" "eV" "source-std-uncert-value" 0.0001419040681482399 } "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" 3.08547665429 "source-unit" "angstrom" } "host-b" { "source-value" 3.08547665429 "source-unit" "angstrom" } "host-c" { "source-value" 5.70838744827 "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" -1.509843482788331 "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" 3.08547665429 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.08547665429 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.70838744827 "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" ] } } ]