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: Zn EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 hcp [2.912135766757877, 4.310839841795218] 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 15:49:22 -276.871127 0.7562 MDMin: 1 15:49:22 -276.915367 0.6566 MDMin: 2 15:49:22 -277.010630 0.4466 MDMin: 3 15:49:22 -277.091329 0.2282 MDMin: 4 15:49:23 -277.131487 0.0815 MDMin: 5 15:49:23 -277.147812 0.0450 MDMin: 6 15:49:23 -277.151452 0.1068 MDMin: 7 15:49:23 -277.153270 0.0443 MDMin: 8 15:49:23 -277.154540 0.0227 MDMin: 9 15:49:23 -277.155389 0.0200 MDMin: 10 15:49:24 -277.156224 0.0159 MDMin: 11 15:49:24 -277.156957 0.0277 MDMin: 12 15:49:24 -277.157491 0.0774 MDMin: 13 15:49:24 -277.157616 0.0187 MDMin: 14 15:49:24 -277.157713 0.0082 MDMin: 15 15:49:24 -277.157833 0.0076 MDMin: 16 15:49:24 -277.157968 0.0068 MDMin: 17 15:49:25 -277.158102 0.0059 MDMin: 18 15:49:25 -277.158229 0.0049 MDMin: 19 15:49:25 -277.158337 0.0075 MDMin: 20 15:49:25 -277.158401 0.0216 MDMin: 21 15:49:25 -277.158405 0.0159 MDMin: 22 15:49:26 -277.158413 0.0052 MDMin: 23 15:49:26 -277.158427 0.0026 MDMin: 24 15:49:26 -277.158442 0.0024 MDMin: 25 15:49:26 -277.158456 0.0021 MDMin: 26 15:49:26 -277.158471 0.0024 MDMin: 27 15:49:27 -277.158483 0.0033 MDMin: 28 15:49:27 -277.158491 0.0049 MDMin: 29 15:49:27 -277.158494 0.0012 MDMin: 30 15:49:27 -277.158497 0.0011 MDMin: 31 15:49:28 -277.158501 0.0011 MDMin: 32 15:49:28 -277.158505 0.0010 Optimization terminated successfully. Current function value: 277.157741 Iterations: 15 Function evaluations: 30 Formation Energy: 0.1492505694197348 Migration Energy: 0.27336948826484786 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:49:30 -479.755803 0.7718 MDMin: 1 15:49:31 -479.801869 0.6683 MDMin: 2 15:49:31 -479.900373 0.4523 MDMin: 3 15:49:31 -479.983250 0.2288 MDMin: 4 15:49:32 -480.024355 0.0809 MDMin: 5 15:49:32 -480.041023 0.0455 MDMin: 6 15:49:33 -480.044783 0.1208 MDMin: 7 15:49:33 -480.046542 0.0522 MDMin: 8 15:49:33 -480.047861 0.0233 MDMin: 9 15:49:34 -480.048737 0.0207 MDMin: 10 15:49:35 -480.049585 0.0183 MDMin: 11 15:49:35 -480.050351 0.0317 MDMin: 12 15:49:36 -480.050886 0.0788 MDMin: 13 15:49:36 -480.051017 0.0147 MDMin: 14 15:49:37 -480.051151 0.0089 MDMin: 15 15:49:37 -480.051306 0.0079 MDMin: 16 15:49:38 -480.051468 0.0070 MDMin: 17 15:49:38 -480.051634 0.0060 MDMin: 18 15:49:39 -480.051781 0.0087 MDMin: 19 15:49:40 -480.051889 0.0195 MDMin: 20 15:49:41 -480.051913 0.0038 MDMin: 21 15:49:42 -480.051937 0.0035 MDMin: 22 15:49:42 -480.051966 0.0032 MDMin: 23 15:49:43 -480.051997 0.0028 MDMin: 24 15:49:43 -480.052027 0.0024 MDMin: 25 15:49:44 -480.052057 0.0021 MDMin: 26 15:49:45 -480.052079 0.0057 MDMin: 27 15:49:46 -480.052090 0.0077 MDMin: 28 15:49:46 -480.052091 0.0063 MDMin: 29 15:49:47 -480.052094 0.0027 MDMin: 30 15:49:48 -480.052097 0.0012 MDMin: 31 15:49:49 -480.052101 0.0011 MDMin: 32 15:49:49 -480.052106 0.0010 MDMin: 33 15:49:50 -480.052111 0.0009 Optimization terminated successfully. Current function value: 480.051400 Iterations: 15 Function evaluations: 30 Formation Energy: 0.1450566737486838 Migration Energy: 0.27396800137097443 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:49:55 -762.910387 0.7745 MDMin: 1 15:49:56 -762.956759 0.6701 MDMin: 2 15:49:56 -763.055775 0.4530 MDMin: 3 15:49:57 -763.138980 0.2284 MDMin: 4 15:49:58 -763.180212 0.0806 MDMin: 5 15:49:58 -763.196961 0.0455 MDMin: 6 15:49:59 -763.200814 0.1245 MDMin: 7 15:50:00 -763.202569 0.0527 MDMin: 8 15:50:01 -763.203890 0.0237 MDMin: 9 15:50:01 -763.204781 0.0210 MDMin: 10 15:50:02 -763.205647 0.0187 MDMin: 11 15:50:03 -763.206428 0.0329 MDMin: 12 15:50:03 -763.206972 0.0806 MDMin: 13 15:50:04 -763.207107 0.0141 MDMin: 14 15:50:05 -763.207252 0.0093 MDMin: 15 15:50:06 -763.207418 0.0083 MDMin: 16 15:50:07 -763.207595 0.0070 MDMin: 17 15:50:07 -763.207774 0.0060 MDMin: 18 15:50:08 -763.207932 0.0092 MDMin: 19 15:50:09 -763.208051 0.0203 MDMin: 20 15:50:10 -763.208078 0.0038 MDMin: 21 15:50:10 -763.208107 0.0036 MDMin: 22 15:50:11 -763.208141 0.0033 MDMin: 23 15:50:12 -763.208177 0.0029 MDMin: 24 15:50:13 -763.208215 0.0025 MDMin: 25 15:50:14 -763.208249 0.0020 MDMin: 26 15:50:15 -763.208281 0.0049 MDMin: 27 15:50:15 -763.208296 0.0098 MDMin: 28 15:50:16 -763.208298 0.0081 MDMin: 29 15:50:17 -763.208302 0.0036 MDMin: 30 15:50:18 -763.208307 0.0012 MDMin: 31 15:50:18 -763.208312 0.0011 MDMin: 32 15:50:20 -763.208318 0.0010 MDMin: 33 15:50:20 -763.208325 0.0009 Optimization terminated successfully. Current function value: 763.207638 Iterations: 15 Function evaluations: 30 Formation Energy: 0.1429064669247282 Migration Energy: 0.27414432293073787 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.27336948826484786, 0.1492505694197348] [6, 0.27396800137097443, 0.1450566737486838] [7, 0.27414432293073787, 0.1429064669247282] [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: [0.27336948826484786, 0.27396800137097443] Fitting Results: (array([ 0.27479013, -0.17758081]), 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: [0.27396800137097443, 0.27414432293073787] Fitting Results: (array([ 0.27444421, -0.10286072]), 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: [0.27336948826484786, 0.27396800137097443, 0.27414432293073787] Fitting Results: (array([ 0.27463506, -0.15589226]), array([4.64142684e-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: [0.1492505694197348, 0.1450566737486838] Fitting Results: (array([0.13929583, 1.24434267]), 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: [0.1450566737486838, 0.1429064669247282] Fitting Results: (array([0.13924942, 1.25436632]), 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: [0.1492505694197348, 0.1450566737486838, 0.1429064669247282] Fitting Results: (array([0.13927502, 1.24725218]), array([8.35273595e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.2744442084182096, 0.00019084840192512553] Vacancy Formation Energy: [0.13924942224776435, 2.560219195058e-05] 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" 0.2744442084182096 "source-unit" "eV" "source-std-uncert-value" 0.00019084840192512553 } "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" 2.912135766757877 "source-unit" "angstrom" } "host-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "host-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } } { "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" 0.13924942224776435 "source-unit" "eV" "source-std-uncert-value" 2.560219195058e-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" 2.912135766757877 "source-unit" "angstrom" } "host-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "host-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.229561134625974 "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" 2.912135766757877 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.912135766757877 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.310839841795218 "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" [ "Zn" ] } } ]