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 EAM_Dynamo_Zhou_Johnson_Mg__MO_137404467969_004 hcp [3.17406474961, 5.396099197290001] 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 14:15:46 -383.228255 0.9403 MDMin: 1 14:15:46 -383.294885 0.8225 MDMin: 2 14:15:47 -383.436333 0.5404 MDMin: 3 14:15:47 -383.547159 0.2342 MDMin: 4 14:15:47 -383.599662 0.0701 MDMin: 5 14:15:47 -383.622323 0.0599 MDMin: 6 14:15:47 -383.631260 0.0584 MDMin: 7 14:15:47 -383.635083 0.0344 MDMin: 8 14:15:48 -383.636898 0.0202 MDMin: 9 14:15:48 -383.638609 0.0204 MDMin: 10 14:15:48 -383.640245 0.0272 MDMin: 11 14:15:48 -383.641681 0.0419 MDMin: 12 14:15:48 -383.642615 0.0418 MDMin: 13 14:15:48 -383.643089 0.0184 MDMin: 14 14:15:48 -383.643547 0.0100 MDMin: 15 14:15:48 -383.644051 0.0093 MDMin: 16 14:15:49 -383.644601 0.0093 MDMin: 17 14:15:49 -383.645169 0.0148 MDMin: 18 14:15:49 -383.645694 0.0298 MDMin: 19 14:15:49 -383.646071 0.0419 MDMin: 20 14:15:49 -383.646234 0.0078 MDMin: 21 14:15:49 -383.646414 0.0063 MDMin: 22 14:15:50 -383.646621 0.0060 MDMin: 23 14:15:50 -383.646829 0.0057 MDMin: 24 14:15:50 -383.647078 0.0052 MDMin: 25 14:15:50 -383.647355 0.0055 MDMin: 26 14:15:50 -383.647632 0.0107 MDMin: 27 14:15:50 -383.647868 0.0224 MDMin: 28 14:15:51 -383.647958 0.0106 MDMin: 29 14:15:51 -383.648023 0.0039 MDMin: 30 14:15:51 -383.648091 0.0038 MDMin: 31 14:15:51 -383.648193 0.0036 MDMin: 32 14:15:51 -383.648294 0.0034 MDMin: 33 14:15:51 -383.648409 0.0032 MDMin: 34 14:15:52 -383.648534 0.0030 MDMin: 35 14:15:52 -383.648681 0.0029 MDMin: 36 14:15:52 -383.648819 0.0057 MDMin: 37 14:15:52 -383.648954 0.0147 MDMin: 38 14:15:52 -383.649024 0.0104 MDMin: 39 14:15:53 -383.649051 0.0024 MDMin: 40 14:15:53 -383.649098 0.0022 MDMin: 41 14:15:53 -383.649145 0.0022 MDMin: 42 14:15:53 -383.649194 0.0021 MDMin: 43 14:15:53 -383.649249 0.0020 MDMin: 44 14:15:53 -383.649313 0.0019 MDMin: 45 14:15:54 -383.649365 0.0018 MDMin: 46 14:15:54 -383.649445 0.0018 MDMin: 47 14:15:54 -383.649525 0.0054 MDMin: 48 14:15:54 -383.649580 0.0111 MDMin: 49 14:15:54 -383.649593 0.0032 MDMin: 50 14:15:55 -383.649615 0.0015 MDMin: 51 14:15:55 -383.649641 0.0015 MDMin: 52 14:15:55 -383.649672 0.0014 MDMin: 53 14:15:55 -383.649707 0.0014 MDMin: 54 14:15:55 -383.649747 0.0016 MDMin: 55 14:15:55 -383.649796 0.0033 MDMin: 56 14:15:56 -383.649829 0.0069 MDMin: 57 14:15:56 -383.649855 0.0075 MDMin: 58 14:15:56 -383.649867 0.0012 MDMin: 59 14:15:56 -383.649876 0.0012 MDMin: 60 14:15:56 -383.649896 0.0011 MDMin: 61 14:15:56 -383.649920 0.0011 MDMin: 62 14:15:56 -383.649947 0.0011 MDMin: 63 14:15:57 -383.649976 0.0012 MDMin: 64 14:15:57 -383.650009 0.0010 MDMin: 65 14:15:57 -383.650049 0.0019 MDMin: 66 14:15:58 -383.650065 0.0045 MDMin: 67 14:15:58 -383.650072 0.0067 MDMin: 68 14:15:58 -383.650079 0.0013 MDMin: 69 14:15:58 -383.650089 0.0009 Optimization terminated successfully. Current function value: 383.647902 Iterations: 15 Function evaluations: 30 Formation Energy: 0.656106180496 Migration Energy: 0.386358393045 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:16:01 -664.405526 0.9435 MDMin: 1 14:16:02 -664.472603 0.8250 MDMin: 2 14:16:02 -664.614856 0.5413 MDMin: 3 14:16:02 -664.726023 0.2343 MDMin: 4 14:16:02 -664.778399 0.0702 MDMin: 5 14:16:02 -664.800482 0.0606 MDMin: 6 14:16:03 -664.808564 0.0611 MDMin: 7 14:16:03 -664.811976 0.0255 MDMin: 8 14:16:03 -664.813778 0.0189 MDMin: 9 14:16:04 -664.815477 0.0223 MDMin: 10 14:16:04 -664.817120 0.0340 MDMin: 11 14:16:04 -664.818386 0.0543 MDMin: 12 14:16:04 -664.819075 0.0346 MDMin: 13 14:16:05 -664.819502 0.0116 MDMin: 14 14:16:05 -664.819950 0.0095 MDMin: 15 14:16:05 -664.820467 0.0089 MDMin: 16 14:16:05 -664.821027 0.0090 MDMin: 17 14:16:06 -664.821598 0.0154 MDMin: 18 14:16:06 -664.822115 0.0334 MDMin: 19 14:16:06 -664.822481 0.0429 MDMin: 20 14:16:06 -664.822612 0.0064 MDMin: 21 14:16:07 -664.822792 0.0062 MDMin: 22 14:16:07 -664.822998 0.0059 MDMin: 23 14:16:07 -664.823231 0.0056 MDMin: 24 14:16:07 -664.823511 0.0053 MDMin: 25 14:16:08 -664.823797 0.0049 MDMin: 26 14:16:08 -664.824065 0.0119 MDMin: 27 14:16:08 -664.824306 0.0289 MDMin: 28 14:16:08 -664.824396 0.0132 MDMin: 29 14:16:09 -664.824439 0.0039 MDMin: 30 14:16:09 -664.824512 0.0038 MDMin: 31 14:16:09 -664.824591 0.0037 MDMin: 32 14:16:09 -664.824697 0.0035 MDMin: 33 14:16:10 -664.824806 0.0033 MDMin: 34 14:16:10 -664.824913 0.0031 MDMin: 35 14:16:10 -664.825047 0.0029 MDMin: 36 14:16:11 -664.825163 0.0051 MDMin: 37 14:16:11 -664.825261 0.0136 MDMin: 38 14:16:11 -664.825311 0.0113 MDMin: 39 14:16:11 -664.825325 0.0038 MDMin: 40 14:16:12 -664.825357 0.0023 MDMin: 41 14:16:12 -664.825400 0.0022 MDMin: 42 14:16:12 -664.825442 0.0022 MDMin: 43 14:16:12 -664.825493 0.0021 MDMin: 44 14:16:13 -664.825550 0.0020 MDMin: 45 14:16:13 -664.825614 0.0019 MDMin: 46 14:16:13 -664.825680 0.0020 MDMin: 47 14:16:13 -664.825733 0.0030 MDMin: 48 14:16:14 -664.825763 0.0079 MDMin: 49 14:16:14 -664.825797 0.0062 MDMin: 50 14:16:14 -664.825813 0.0015 MDMin: 51 14:16:14 -664.825836 0.0015 MDMin: 52 14:16:15 -664.825863 0.0014 MDMin: 53 14:16:15 -664.825895 0.0014 MDMin: 54 14:16:15 -664.825931 0.0013 MDMin: 55 14:16:15 -664.825971 0.0013 MDMin: 56 14:16:16 -664.826014 0.0016 MDMin: 57 14:16:16 -664.826058 0.0022 MDMin: 58 14:16:16 -664.826102 0.0056 MDMin: 59 14:16:16 -664.826141 0.0082 MDMin: 60 14:16:17 -664.826158 0.0013 MDMin: 61 14:16:17 -664.826165 0.0010 MDMin: 62 14:16:17 -664.826183 0.0010 MDMin: 63 14:16:18 -664.826203 0.0010 Optimization terminated successfully. Current function value: 664.824005 Iterations: 15 Function evaluations: 30 Formation Energy: 0.655712583258 Migration Energy: 0.389952677512 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 14:16:23 -1056.819623 0.9451 MDMin: 1 14:16:23 -1056.886925 0.8263 MDMin: 2 14:16:24 -1057.029601 0.5418 MDMin: 3 14:16:24 -1057.140940 0.2342 MDMin: 4 14:16:24 -1057.193313 0.0702 MDMin: 5 14:16:25 -1057.215193 0.0610 MDMin: 6 14:16:25 -1057.222932 0.0623 MDMin: 7 14:16:25 -1057.226192 0.0232 MDMin: 8 14:16:26 -1057.227982 0.0187 MDMin: 9 14:16:26 -1057.229672 0.0223 MDMin: 10 14:16:27 -1057.231277 0.0352 MDMin: 11 14:16:27 -1057.232488 0.0578 MDMin: 12 14:16:28 -1057.233047 0.0324 MDMin: 13 14:16:28 -1057.233431 0.0098 MDMin: 14 14:16:28 -1057.233867 0.0090 MDMin: 15 14:16:29 -1057.234363 0.0084 MDMin: 16 14:16:29 -1057.234909 0.0085 MDMin: 17 14:16:30 -1057.235478 0.0142 MDMin: 18 14:16:30 -1057.235979 0.0321 MDMin: 19 14:16:31 -1057.236346 0.0433 MDMin: 20 14:16:31 -1057.236465 0.0062 MDMin: 21 14:16:32 -1057.236631 0.0060 MDMin: 22 14:16:32 -1057.236844 0.0058 MDMin: 23 14:16:32 -1057.237074 0.0055 MDMin: 24 14:16:32 -1057.237341 0.0051 MDMin: 25 14:16:33 -1057.237596 0.0054 MDMin: 26 14:16:33 -1057.237856 0.0135 MDMin: 27 14:16:34 -1057.238082 0.0291 MDMin: 28 14:16:34 -1057.238154 0.0056 MDMin: 29 14:16:35 -1057.238191 0.0039 MDMin: 30 14:16:35 -1057.238258 0.0038 MDMin: 31 14:16:35 -1057.238337 0.0036 MDMin: 32 14:16:36 -1057.238444 0.0034 MDMin: 33 14:16:36 -1057.238563 0.0032 MDMin: 34 14:16:37 -1057.238696 0.0033 MDMin: 35 14:16:37 -1057.238831 0.0075 MDMin: 36 14:16:38 -1057.238946 0.0158 MDMin: 37 14:16:38 -1057.238984 0.0043 MDMin: 38 14:16:38 -1057.239008 0.0025 MDMin: 39 14:16:39 -1057.239044 0.0024 MDMin: 40 14:16:39 -1057.239086 0.0023 MDMin: 41 14:16:40 -1057.239124 0.0023 MDMin: 42 14:16:40 -1057.239173 0.0021 MDMin: 43 14:16:40 -1057.239251 0.0021 MDMin: 44 14:16:41 -1057.239318 0.0043 MDMin: 45 14:16:41 -1057.239364 0.0102 MDMin: 46 14:16:42 -1057.239399 0.0069 MDMin: 47 14:16:42 -1057.239419 0.0017 MDMin: 48 14:16:42 -1057.239437 0.0017 MDMin: 49 14:16:43 -1057.239461 0.0016 MDMin: 50 14:16:43 -1057.239458 0.0016 MDMin: 51 14:16:43 -1057.239477 0.0015 MDMin: 52 14:16:44 -1057.239529 0.0014 MDMin: 53 14:16:44 -1057.239569 0.0014 MDMin: 54 14:16:45 -1057.239622 0.0021 MDMin: 55 14:16:45 -1057.239643 0.0056 MDMin: 56 14:16:46 -1057.239666 0.0131 MDMin: 57 14:16:46 -1057.239671 0.0011 MDMin: 58 14:16:47 -1057.239688 0.0011 MDMin: 59 14:16:47 -1057.239683 0.0011 MDMin: 60 14:16:47 -1057.239699 0.0011 MDMin: 61 14:16:48 -1057.239717 0.0010 MDMin: 62 14:16:48 -1057.239730 0.0010 Optimization terminated successfully. Current function value: 1057.237536 Iterations: 15 Function evaluations: 30 Formation Energy: 0.655540735448 Migration Energy: 0.391666230465 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.38635839304487263, 0.6561061804962378] [6, 0.3899526775120421, 0.6557125832575821] [7, 0.3916662304645797, 0.6555407354480849] [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: [0.38635839304487263, 0.3899526775120421] Fitting Results: (array([ 0.39488988, -1.06643605]), 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: [0.3899526775120421, 0.3916662304645797] Fitting Results: (array([ 0.39458062, -0.99963552]), 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: [0.38635839304487263, 0.3899526775120421, 0.3916662304645797] Fitting Results: (array([ 0.39475124, -1.04704626]), array([3.70968092e-09]), 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: [0.6561061804962378, 0.6557125832575821] Fitting Results: (array([0.65517193, 0.1167816 ]), 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: [0.6557125832575821, 0.6555407354480849] Fitting Results: (array([0.65524846, 0.10025087]), 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: [0.6561061804962378, 0.6557125832575821, 0.6555407354480849] Fitting Results: (array([0.65520624, 0.11198332]), array([2.2717509e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.394580619738187, 0.0001715771948339186] Vacancy Formation Energy: [0.6552484588587039, 4.4118956019250384e-05] FIRE Uncertainty: 1.27964635794e-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" 0.394580619738187 "source-unit" "eV" "source-std-uncert-value" 0.0001715771948339186 } "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" 3.17406474961 "source-unit" "angstrom" } "host-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "host-c" { "source-value" 5.396099197290001 "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" 0.6552484588587039 "source-unit" "eV" "source-std-uncert-value" 4.4118956019250384e-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" 3.17406474961 "source-unit" "angstrom" } "host-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "host-c" { "source-value" 5.396099197290001 "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" -3.0898824604057884 "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" 3.17406474961 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.396099197290001 "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" ] } } ]