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_KoLee_2013_VPdY__MO_046547823135_002 hcp [3.608079694909975, 5.891969469217495] 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 11:32:49 -1084.256817 1.0209 MDMin: 1 11:32:49 -1084.345148 0.9181 MDMin: 2 11:32:49 -1084.542879 0.6436 MDMin: 3 11:32:50 -1084.712126 0.3019 MDMin: 4 11:32:50 -1084.788959 0.0999 MDMin: 5 11:32:51 -1084.811672 0.0878 MDMin: 6 11:32:51 -1084.817256 0.1932 MDMin: 7 11:32:52 -1084.817707 0.2074 MDMin: 8 11:32:52 -1084.818634 0.1405 MDMin: 9 11:32:52 -1084.819872 0.0452 MDMin: 10 11:32:52 -1084.820777 0.0340 MDMin: 11 11:32:52 -1084.821733 0.0213 MDMin: 12 11:32:52 -1084.822722 0.0370 MDMin: 13 11:32:53 -1084.823624 0.0470 MDMin: 14 11:32:53 -1084.824249 0.0607 MDMin: 15 11:32:53 -1084.824589 0.0156 MDMin: 16 11:32:53 -1084.824951 0.0126 MDMin: 17 11:32:54 -1084.825376 0.0102 MDMin: 18 11:32:54 -1084.825842 0.0177 MDMin: 19 11:32:54 -1084.826304 0.0268 MDMin: 20 11:32:54 -1084.826657 0.0502 MDMin: 21 11:32:54 -1084.826806 0.0101 MDMin: 22 11:32:54 -1084.826963 0.0071 MDMin: 23 11:32:55 -1084.827156 0.0066 MDMin: 24 11:32:55 -1084.827379 0.0078 MDMin: 25 11:32:55 -1084.827619 0.0100 MDMin: 26 11:32:55 -1084.827850 0.0270 MDMin: 27 11:32:56 -1084.827996 0.0313 MDMin: 28 11:32:56 -1084.828047 0.0045 MDMin: 29 11:32:56 -1084.828127 0.0042 MDMin: 30 11:32:57 -1084.828227 0.0040 MDMin: 31 11:32:57 -1084.828344 0.0038 MDMin: 32 11:32:57 -1084.828473 0.0041 MDMin: 33 11:32:58 -1084.828605 0.0133 MDMin: 34 11:32:58 -1084.828712 0.0265 MDMin: 35 11:32:58 -1084.828746 0.0048 MDMin: 36 11:32:58 -1084.828784 0.0025 MDMin: 37 11:32:58 -1084.828833 0.0024 MDMin: 38 11:32:59 -1084.828891 0.0023 MDMin: 39 11:32:59 -1084.828956 0.0039 MDMin: 40 11:32:59 -1084.829024 0.0068 MDMin: 41 11:32:59 -1084.829084 0.0181 MDMin: 42 11:33:00 -1084.829108 0.0081 MDMin: 43 11:33:00 -1084.829124 0.0016 MDMin: 44 11:33:00 -1084.829146 0.0015 MDMin: 45 11:33:01 -1084.829173 0.0015 MDMin: 46 11:33:01 -1084.829206 0.0014 MDMin: 47 11:33:01 -1084.829242 0.0013 MDMin: 48 11:33:01 -1084.829281 0.0012 MDMin: 49 11:33:01 -1084.829321 0.0036 MDMin: 50 11:33:02 -1084.829358 0.0114 MDMin: 51 11:33:02 -1084.829373 0.0134 MDMin: 52 11:33:03 -1084.829374 0.0105 MDMin: 53 11:33:03 -1084.829379 0.0033 MDMin: 54 11:33:03 -1084.829387 0.0010 MDMin: 55 11:33:03 -1084.829397 0.0010 MDMin: 56 11:33:04 -1084.829409 0.0009 Optimization terminated successfully. Current function value: 1084.825857 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8996576884410388 Migration Energy: 0.6574879391002924 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:33:06 -1879.053234 1.0226 MDMin: 1 11:33:06 -1879.141912 0.9194 MDMin: 2 11:33:07 -1879.340272 0.6439 MDMin: 3 11:33:07 -1879.509647 0.3011 MDMin: 4 11:33:07 -1879.586187 0.1020 MDMin: 5 11:33:07 -1879.608874 0.0877 MDMin: 6 11:33:08 -1879.614476 0.1765 MDMin: 7 11:33:08 -1879.614954 0.1957 MDMin: 8 11:33:09 -1879.615889 0.1384 MDMin: 9 11:33:09 -1879.617099 0.0458 MDMin: 10 11:33:09 -1879.617964 0.0344 MDMin: 11 11:33:10 -1879.618872 0.0216 MDMin: 12 11:33:10 -1879.619805 0.0366 MDMin: 13 11:33:11 -1879.620653 0.0465 MDMin: 14 11:33:11 -1879.621238 0.0582 MDMin: 15 11:33:11 -1879.621564 0.0159 MDMin: 16 11:33:12 -1879.621911 0.0125 MDMin: 17 11:33:12 -1879.622316 0.0098 MDMin: 18 11:33:12 -1879.622758 0.0180 MDMin: 19 11:33:13 -1879.623192 0.0282 MDMin: 20 11:33:13 -1879.623515 0.0489 MDMin: 21 11:33:13 -1879.623652 0.0081 MDMin: 22 11:33:13 -1879.623806 0.0068 MDMin: 23 11:33:14 -1879.623995 0.0063 MDMin: 24 11:33:14 -1879.624213 0.0075 MDMin: 25 11:33:14 -1879.624447 0.0109 MDMin: 26 11:33:14 -1879.624668 0.0289 MDMin: 27 11:33:15 -1879.624798 0.0309 MDMin: 28 11:33:15 -1879.624844 0.0045 MDMin: 29 11:33:15 -1879.624919 0.0040 MDMin: 30 11:33:15 -1879.625014 0.0038 MDMin: 31 11:33:16 -1879.625124 0.0039 MDMin: 32 11:33:16 -1879.625247 0.0051 MDMin: 33 11:33:16 -1879.625373 0.0147 MDMin: 34 11:33:17 -1879.625473 0.0269 MDMin: 35 11:33:17 -1879.625506 0.0035 MDMin: 36 11:33:17 -1879.625548 0.0024 MDMin: 37 11:33:18 -1879.625601 0.0023 MDMin: 38 11:33:18 -1879.625664 0.0021 MDMin: 39 11:33:18 -1879.625735 0.0038 MDMin: 40 11:33:19 -1879.625810 0.0074 MDMin: 41 11:33:19 -1879.625877 0.0200 MDMin: 42 11:33:19 -1879.625906 0.0108 MDMin: 43 11:33:20 -1879.625922 0.0015 MDMin: 44 11:33:20 -1879.625946 0.0015 MDMin: 45 11:33:21 -1879.625977 0.0014 MDMin: 46 11:33:21 -1879.626013 0.0013 MDMin: 47 11:33:21 -1879.626055 0.0012 MDMin: 48 11:33:22 -1879.626101 0.0023 MDMin: 49 11:33:22 -1879.626149 0.0055 MDMin: 50 11:33:22 -1879.626192 0.0181 MDMin: 51 11:33:23 -1879.626205 0.0049 MDMin: 52 11:33:23 -1879.626215 0.0009 Optimization terminated successfully. Current function value: 1879.622638 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8936540752608835 Migration Energy: 0.6607127350926021 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:33:25 -2988.271737 1.0241 MDMin: 1 11:33:26 -2988.360668 0.9206 MDMin: 2 11:33:26 -2988.559542 0.6446 MDMin: 3 11:33:26 -2988.729235 0.3011 MDMin: 4 11:33:27 -2988.805813 0.1023 MDMin: 5 11:33:27 -2988.828489 0.0883 MDMin: 6 11:33:28 -2988.834047 0.1636 MDMin: 7 11:33:28 -2988.834541 0.1874 MDMin: 8 11:33:29 -2988.835477 0.1429 MDMin: 9 11:33:29 -2988.836662 0.0442 MDMin: 10 11:33:29 -2988.837506 0.0333 MDMin: 11 11:33:30 -2988.838399 0.0207 MDMin: 12 11:33:30 -2988.839320 0.0358 MDMin: 13 11:33:31 -2988.840156 0.0471 MDMin: 14 11:33:31 -2988.840723 0.0589 MDMin: 15 11:33:31 -2988.841027 0.0138 MDMin: 16 11:33:32 -2988.841361 0.0110 MDMin: 17 11:33:32 -2988.841755 0.0095 MDMin: 18 11:33:33 -2988.842187 0.0165 MDMin: 19 11:33:33 -2988.842616 0.0273 MDMin: 20 11:33:34 -2988.842940 0.0507 MDMin: 21 11:33:34 -2988.843066 0.0073 MDMin: 22 11:33:34 -2988.843212 0.0065 MDMin: 23 11:33:35 -2988.843393 0.0061 MDMin: 24 11:33:35 -2988.843601 0.0066 MDMin: 25 11:33:36 -2988.843826 0.0099 MDMin: 26 11:33:36 -2988.844042 0.0270 MDMin: 27 11:33:36 -2988.844176 0.0339 MDMin: 28 11:33:37 -2988.844217 0.0068 MDMin: 29 11:33:37 -2988.844287 0.0040 MDMin: 30 11:33:37 -2988.844374 0.0036 MDMin: 31 11:33:38 -2988.844477 0.0046 MDMin: 32 11:33:38 -2988.844590 0.0066 MDMin: 33 11:33:38 -2988.844704 0.0169 MDMin: 34 11:33:39 -2988.844785 0.0247 MDMin: 35 11:33:39 -2988.844815 0.0024 MDMin: 36 11:33:39 -2988.844857 0.0023 MDMin: 37 11:33:40 -2988.844910 0.0022 MDMin: 38 11:33:40 -2988.844973 0.0021 MDMin: 39 11:33:40 -2988.845043 0.0019 MDMin: 40 11:33:40 -2988.845120 0.0017 MDMin: 41 11:33:41 -2988.845202 0.0015 MDMin: 42 11:33:41 -2988.845285 0.0015 MDMin: 43 11:33:41 -2988.845369 0.0088 MDMin: 44 11:33:42 -2988.845432 0.0328 MDMin: 45 11:33:42 -2988.845435 0.0228 MDMin: 46 11:33:42 -2988.845445 0.0030 MDMin: 47 11:33:43 -2988.845463 0.0022 MDMin: 48 11:33:43 -2988.845484 0.0018 MDMin: 49 11:33:43 -2988.845509 0.0030 MDMin: 50 11:33:44 -2988.845536 0.0049 MDMin: 51 11:33:44 -2988.845563 0.0101 MDMin: 52 11:33:44 -2988.845580 0.0104 MDMin: 53 11:33:45 -2988.845590 0.0022 MDMin: 54 11:33:45 -2988.845603 0.0010 Optimization terminated successfully. Current function value: 2988.842008 Iterations: 15 Function evaluations: 30 Formation Energy: 1.891467543984163 Migration Energy: 0.6615321244685219 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6574879391002924, 1.8996576884410388] [6, 0.6607127350926021, 1.8936540752608835] [7, 0.6615321244685219, 1.891467543984163] [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: [0.6574879391002924, 0.6607127350926021] Fitting Results: (array([ 0.6651424, -0.9568076]), 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: [0.6607127350926021, 0.6615321244685219] Fitting Results: (array([ 0.66292573, -0.47800724]), 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: [0.6574879391002924, 0.6607127350926021, 0.6615321244685219] Fitting Results: (array([ 0.66414867, -0.8178291 ]), array([1.90583665e-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: [1.8996576884410388, 1.8936540752608835] Fitting Results: (array([1.88540735, 1.78129182]), 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: [1.8936540752608835, 1.891467543984163] Fitting Results: (array([1.88774872, 1.27555692]), 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: [1.8996576884410388, 1.8936540752608835, 1.891467543984163] Fitting Results: (array([1.88645698, 1.63449519]), array([2.12629046e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6629257315960709, 0.0012229412952988739] Vacancy Formation Energy: [1.8877487191355677, 0.0012917369080869268] 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" 0.6629257315960709 "source-unit" "eV" "source-std-uncert-value" 0.0012229412952988739 } "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" 3.608079694909975 "source-unit" "angstrom" } "host-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "host-c" { "source-value" 5.891969469217495 "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" 1.8877487191355677 "source-unit" "eV" "source-std-uncert-value" 0.0012917369080869268 } "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" 3.608079694909975 "source-unit" "angstrom" } "host-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "host-c" { "source-value" 5.891969469217495 "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" -8.734000023155383 "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" 3.608079694909975 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6080796949099745 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.891969469217495 "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" ] } } ]