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: Y MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 hcp [3.608079434931284, 5.89196904467407] 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 11:32:45 -1084.256304 1.0212 MDMin: 1 11:32:45 -1084.344671 0.9183 MDMin: 2 11:32:46 -1084.542463 0.6437 MDMin: 3 11:32:46 -1084.711718 0.3018 MDMin: 4 11:32:47 -1084.788524 0.0999 MDMin: 5 11:32:47 -1084.811219 0.0879 MDMin: 6 11:32:48 -1084.816799 0.1931 MDMin: 7 11:32:48 -1084.817249 0.2073 MDMin: 8 11:32:48 -1084.818176 0.1402 MDMin: 9 11:32:49 -1084.819414 0.0453 MDMin: 10 11:32:49 -1084.820319 0.0341 MDMin: 11 11:32:50 -1084.821275 0.0214 MDMin: 12 11:32:50 -1084.822263 0.0371 MDMin: 13 11:32:50 -1084.823164 0.0470 MDMin: 14 11:32:50 -1084.823787 0.0605 MDMin: 15 11:32:50 -1084.824128 0.0157 MDMin: 16 11:32:51 -1084.824491 0.0127 MDMin: 17 11:32:51 -1084.824916 0.0102 MDMin: 18 11:32:51 -1084.825382 0.0178 MDMin: 19 11:32:52 -1084.825843 0.0270 MDMin: 20 11:32:52 -1084.826194 0.0501 MDMin: 21 11:32:52 -1084.826342 0.0099 MDMin: 22 11:32:53 -1084.826500 0.0071 MDMin: 23 11:32:53 -1084.826695 0.0067 MDMin: 24 11:32:53 -1084.826919 0.0079 MDMin: 25 11:32:54 -1084.827160 0.0101 MDMin: 26 11:32:54 -1084.827390 0.0273 MDMin: 27 11:32:54 -1084.827534 0.0311 MDMin: 28 11:32:55 -1084.827586 0.0045 MDMin: 29 11:32:55 -1084.827665 0.0042 MDMin: 30 11:32:55 -1084.827765 0.0040 MDMin: 31 11:32:55 -1084.827882 0.0038 MDMin: 32 11:32:56 -1084.828011 0.0042 MDMin: 33 11:32:56 -1084.828143 0.0136 MDMin: 34 11:32:56 -1084.828249 0.0265 MDMin: 35 11:32:57 -1084.828282 0.0042 MDMin: 36 11:32:57 -1084.828321 0.0025 MDMin: 37 11:32:57 -1084.828371 0.0024 MDMin: 38 11:32:58 -1084.828430 0.0023 MDMin: 39 11:32:58 -1084.828496 0.0038 MDMin: 40 11:32:58 -1084.828565 0.0067 MDMin: 41 11:32:59 -1084.828626 0.0184 MDMin: 42 11:32:59 -1084.828650 0.0082 MDMin: 43 11:32:59 -1084.828665 0.0016 MDMin: 44 11:32:59 -1084.828687 0.0015 MDMin: 45 11:33:00 -1084.828714 0.0015 MDMin: 46 11:33:00 -1084.828746 0.0014 MDMin: 47 11:33:00 -1084.828782 0.0013 MDMin: 48 11:33:01 -1084.828821 0.0012 MDMin: 49 11:33:01 -1084.828861 0.0011 MDMin: 50 11:33:01 -1084.828902 0.0011 MDMin: 51 11:33:02 -1084.828941 0.0050 MDMin: 52 11:33:02 -1084.828971 0.0205 MDMin: 53 11:33:02 -1084.828972 0.0160 MDMin: 54 11:33:03 -1084.828975 0.0044 MDMin: 55 11:33:03 -1084.828982 0.0032 MDMin: 56 11:33:04 -1084.828989 0.0016 MDMin: 57 11:33:04 -1084.828997 0.0018 MDMin: 58 11:33:04 -1084.829005 0.0017 MDMin: 59 11:33:05 -1084.829014 0.0032 MDMin: 60 11:33:05 -1084.829022 0.0042 MDMin: 61 11:33:05 -1084.829028 0.0040 MDMin: 62 11:33:06 -1084.829032 0.0014 MDMin: 63 11:33:06 -1084.829036 0.0012 MDMin: 64 11:33:07 -1084.829042 0.0009 Optimization terminated successfully. Current function value: 1084.825472 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8997871254082384 Migration Energy: 0.6577425345519714 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:33:09 -1879.052717 1.0228 MDMin: 1 11:33:09 -1879.141432 0.9195 MDMin: 2 11:33:09 -1879.339854 0.6439 MDMin: 3 11:33:10 -1879.509238 0.3010 MDMin: 4 11:33:10 -1879.585751 0.1019 MDMin: 5 11:33:10 -1879.608419 0.0877 MDMin: 6 11:33:11 -1879.614016 0.1764 MDMin: 7 11:33:11 -1879.614494 0.1955 MDMin: 8 11:33:12 -1879.615429 0.1380 MDMin: 9 11:33:12 -1879.616639 0.0459 MDMin: 10 11:33:13 -1879.617505 0.0345 MDMin: 11 11:33:13 -1879.618413 0.0217 MDMin: 12 11:33:14 -1879.619345 0.0367 MDMin: 13 11:33:14 -1879.620191 0.0466 MDMin: 14 11:33:15 -1879.620775 0.0580 MDMin: 15 11:33:15 -1879.621102 0.0160 MDMin: 16 11:33:15 -1879.621450 0.0126 MDMin: 17 11:33:16 -1879.621854 0.0098 MDMin: 18 11:33:16 -1879.622296 0.0182 MDMin: 19 11:33:17 -1879.622730 0.0284 MDMin: 20 11:33:17 -1879.623051 0.0488 MDMin: 21 11:33:17 -1879.623188 0.0080 MDMin: 22 11:33:18 -1879.623342 0.0068 MDMin: 23 11:33:19 -1879.623533 0.0063 MDMin: 24 11:33:19 -1879.623751 0.0075 MDMin: 25 11:33:19 -1879.623986 0.0110 MDMin: 26 11:33:20 -1879.624207 0.0291 MDMin: 27 11:33:20 -1879.624336 0.0308 MDMin: 28 11:33:21 -1879.624382 0.0046 MDMin: 29 11:33:21 -1879.624457 0.0040 MDMin: 30 11:33:21 -1879.624551 0.0038 MDMin: 31 11:33:22 -1879.624662 0.0040 MDMin: 32 11:33:22 -1879.624785 0.0051 MDMin: 33 11:33:23 -1879.624911 0.0148 MDMin: 34 11:33:23 -1879.625011 0.0269 MDMin: 35 11:33:23 -1879.625044 0.0036 MDMin: 36 11:33:24 -1879.625086 0.0024 MDMin: 37 11:33:24 -1879.625139 0.0023 MDMin: 38 11:33:25 -1879.625202 0.0021 MDMin: 39 11:33:25 -1879.625272 0.0039 MDMin: 40 11:33:25 -1879.625347 0.0075 MDMin: 41 11:33:26 -1879.625415 0.0201 MDMin: 42 11:33:26 -1879.625443 0.0104 MDMin: 43 11:33:27 -1879.625459 0.0015 MDMin: 44 11:33:27 -1879.625484 0.0015 MDMin: 45 11:33:27 -1879.625515 0.0014 MDMin: 46 11:33:28 -1879.625552 0.0013 MDMin: 47 11:33:28 -1879.625594 0.0012 MDMin: 48 11:33:28 -1879.625641 0.0015 MDMin: 49 11:33:28 -1879.625690 0.0031 MDMin: 50 11:33:29 -1879.625738 0.0124 MDMin: 51 11:33:29 -1879.625763 0.0198 MDMin: 52 11:33:29 -1879.625766 0.0153 MDMin: 53 11:33:29 -1879.625772 0.0042 MDMin: 54 11:33:30 -1879.625784 0.0019 MDMin: 55 11:33:30 -1879.625799 0.0011 MDMin: 56 11:33:30 -1879.625817 0.0018 MDMin: 57 11:33:30 -1879.625837 0.0024 MDMin: 58 11:33:31 -1879.625858 0.0055 MDMin: 59 11:33:31 -1879.625877 0.0091 MDMin: 60 11:33:31 -1879.625886 0.0046 MDMin: 61 11:33:32 -1879.625894 0.0011 MDMin: 62 11:33:32 -1879.625903 0.0011 MDMin: 63 11:33:32 -1879.625915 0.0009 Optimization terminated successfully. Current function value: 1879.622321 Iterations: 15 Function evaluations: 30 Formation Energy: 1.893785255614148 Migration Energy: 0.6608968146661027 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:33:35 -2988.271220 1.0243 MDMin: 1 11:33:36 -2988.360188 0.9208 MDMin: 2 11:33:36 -2988.559123 0.6446 MDMin: 3 11:33:36 -2988.728824 0.3010 MDMin: 4 11:33:37 -2988.805375 0.1022 MDMin: 5 11:33:37 -2988.828033 0.0883 MDMin: 6 11:33:38 -2988.833587 0.1635 MDMin: 7 11:33:38 -2988.834080 0.1873 MDMin: 8 11:33:39 -2988.835016 0.1425 MDMin: 9 11:33:39 -2988.836201 0.0443 MDMin: 10 11:33:39 -2988.837045 0.0334 MDMin: 11 11:33:40 -2988.837938 0.0208 MDMin: 12 11:33:40 -2988.838858 0.0359 MDMin: 13 11:33:40 -2988.839692 0.0471 MDMin: 14 11:33:41 -2988.840258 0.0587 MDMin: 15 11:33:41 -2988.840563 0.0139 MDMin: 16 11:33:41 -2988.840898 0.0111 MDMin: 17 11:33:42 -2988.841292 0.0095 MDMin: 18 11:33:42 -2988.841724 0.0166 MDMin: 19 11:33:42 -2988.842153 0.0275 MDMin: 20 11:33:43 -2988.842474 0.0506 MDMin: 21 11:33:43 -2988.842601 0.0070 MDMin: 22 11:33:43 -2988.842747 0.0065 MDMin: 23 11:33:44 -2988.842929 0.0061 MDMin: 24 11:33:44 -2988.843138 0.0066 MDMin: 25 11:33:45 -2988.843363 0.0099 MDMin: 26 11:33:45 -2988.843580 0.0271 MDMin: 27 11:33:45 -2988.843714 0.0340 MDMin: 28 11:33:46 -2988.843754 0.0071 MDMin: 29 11:33:46 -2988.843824 0.0041 MDMin: 30 11:33:47 -2988.843911 0.0036 MDMin: 31 11:33:47 -2988.844014 0.0047 MDMin: 32 11:33:47 -2988.844127 0.0067 MDMin: 33 11:33:48 -2988.844240 0.0169 MDMin: 34 11:33:48 -2988.844321 0.0245 MDMin: 35 11:33:49 -2988.844351 0.0024 MDMin: 36 11:33:49 -2988.844393 0.0023 MDMin: 37 11:33:49 -2988.844446 0.0022 MDMin: 38 11:33:50 -2988.844509 0.0021 MDMin: 39 11:33:50 -2988.844580 0.0019 MDMin: 40 11:33:51 -2988.844657 0.0017 MDMin: 41 11:33:51 -2988.844738 0.0046 MDMin: 42 11:33:51 -2988.844817 0.0155 MDMin: 43 11:33:52 -2988.844858 0.0290 MDMin: 44 11:33:52 -2988.844862 0.0223 MDMin: 45 11:33:53 -2988.844872 0.0060 MDMin: 46 11:33:53 -2988.844891 0.0021 MDMin: 47 11:33:54 -2988.844915 0.0022 MDMin: 48 11:33:54 -2988.844943 0.0021 MDMin: 49 11:33:54 -2988.844975 0.0042 MDMin: 50 11:33:55 -2988.845008 0.0076 MDMin: 51 11:33:55 -2988.845035 0.0127 MDMin: 52 11:33:56 -2988.845048 0.0041 MDMin: 53 11:33:56 -2988.845062 0.0020 MDMin: 54 11:33:56 -2988.845079 0.0013 MDMin: 55 11:33:57 -2988.845099 0.0020 MDMin: 56 11:33:57 -2988.845123 0.0029 MDMin: 57 11:33:57 -2988.845147 0.0065 MDMin: 58 11:33:58 -2988.845168 0.0104 MDMin: 59 11:33:58 -2988.845178 0.0045 MDMin: 60 11:33:58 -2988.845187 0.0014 MDMin: 61 11:33:59 -2988.845199 0.0013 MDMin: 62 11:33:59 -2988.845214 0.0013 MDMin: 63 11:34:00 -2988.845231 0.0024 MDMin: 64 11:34:00 -2988.845249 0.0044 MDMin: 65 11:34:00 -2988.845265 0.0088 MDMin: 66 11:34:01 -2988.845274 0.0055 MDMin: 67 11:34:01 -2988.845281 0.0012 MDMin: 68 11:34:01 -2988.845289 0.0006 Optimization terminated successfully. Current function value: 2988.841677 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8915994147037054 Migration Energy: 0.6617286978043921 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6577425345519714, 1.8997871254082384] [6, 0.6608968146661027, 1.893785255614148] [7, 0.6617286978043921, 1.8915994147037054] [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: [0.6577425345519714, 0.6608968146661027] Fitting Results: (array([ 0.66522962, -0.93588531]), 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: [0.6608968146661027, 0.6617286978043921] Fitting Results: (array([ 0.66314355, -0.48529573]), 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: [0.6577425345519714, 0.6608968146661027, 0.6617286978043921] Fitting Results: (array([ 0.66429444, -0.80509538]), array([1.68787012e-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: [1.8997871254082384, 1.893785255614148] Fitting Results: (array([1.88554093, 1.78077455]), 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: [1.893785255614148, 1.8915994147037054] Fitting Results: (array([1.88788176, 1.27515418]), 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: [1.8997871254082384, 1.893785255614148, 1.8915994147037054] Fitting Results: (array([1.88659032, 1.63401117]), array([2.12532753e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6631435541655775, 0.0011508859425524154] Vacancy Formation Energy: [1.8878817640213783, 0.0012914443797189534] 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" 0.6631435541655775 "source-unit" "eV" "source-std-uncert-value" 0.0011508859425524154 } "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" 3.608079434931284 "source-unit" "angstrom" } "host-b" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "host-c" { "source-value" 5.89196904467407 "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" [ "Y" ] } } { "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" 1.8878817640213783 "source-unit" "eV" "source-std-uncert-value" 0.0012914443797189534 } "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" 3.608079434931284 "source-unit" "angstrom" } "host-b" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "host-c" { "source-value" 5.89196904467407 "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" [ "Y" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.73400001498621 "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" 3.608079434931284 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.608079434931284 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.89196904467407 "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" [ "Y" ] } } ]