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 EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 hcp [3.15729545278, 5.38840963274] 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 23:03:23 -367.897360 0.7339 MDMin: 1 23:03:23 -367.938024 0.6580 MDMin: 2 23:03:24 -368.030072 0.4681 MDMin: 3 23:03:24 -368.113117 0.2431 MDMin: 4 23:03:24 -368.157996 0.0906 MDMin: 5 23:03:24 -368.179481 0.0376 MDMin: 6 23:03:25 -368.190604 0.0323 MDMin: 7 23:03:25 -368.195557 0.0549 MDMin: 8 23:03:25 -368.197598 0.0492 MDMin: 9 23:03:25 -368.198102 0.0209 MDMin: 10 23:03:26 -368.198653 0.0109 MDMin: 11 23:03:26 -368.199266 0.0097 MDMin: 12 23:03:26 -368.199932 0.0088 MDMin: 13 23:03:26 -368.200620 0.0081 MDMin: 14 23:03:27 -368.201305 0.0073 MDMin: 15 23:03:27 -368.201992 0.0066 MDMin: 16 23:03:27 -368.202616 0.0070 MDMin: 17 23:03:28 -368.203183 0.0221 MDMin: 18 23:03:28 -368.203492 0.0442 MDMin: 19 23:03:28 -368.203524 0.0304 MDMin: 20 23:03:28 -368.203590 0.0108 MDMin: 21 23:03:29 -368.203688 0.0043 MDMin: 22 23:03:29 -368.203811 0.0042 MDMin: 23 23:03:30 -368.203950 0.0040 MDMin: 24 23:03:30 -368.204097 0.0038 MDMin: 25 23:03:30 -368.204257 0.0035 MDMin: 26 23:03:30 -368.204424 0.0033 MDMin: 27 23:03:31 -368.204600 0.0030 MDMin: 28 23:03:31 -368.204777 0.0036 MDMin: 29 23:03:31 -368.204950 0.0103 MDMin: 30 23:03:31 -368.205068 0.0199 MDMin: 31 23:03:32 -368.205097 0.0058 MDMin: 32 23:03:32 -368.205139 0.0023 MDMin: 33 23:03:32 -368.205190 0.0022 MDMin: 34 23:03:32 -368.205249 0.0021 MDMin: 35 23:03:33 -368.205313 0.0020 MDMin: 36 23:03:33 -368.205384 0.0020 MDMin: 37 23:03:33 -368.205465 0.0018 MDMin: 38 23:03:33 -368.205549 0.0018 MDMin: 39 23:03:34 -368.205633 0.0023 MDMin: 40 23:03:34 -368.205713 0.0055 MDMin: 41 23:03:34 -368.205769 0.0105 MDMin: 42 23:03:35 -368.205791 0.0014 MDMin: 43 23:03:35 -368.205815 0.0014 MDMin: 44 23:03:35 -368.205844 0.0014 MDMin: 45 23:03:35 -368.205876 0.0013 MDMin: 46 23:03:35 -368.205912 0.0013 MDMin: 47 23:03:36 -368.205950 0.0012 MDMin: 48 23:03:36 -368.205994 0.0012 MDMin: 49 23:03:36 -368.206039 0.0012 MDMin: 50 23:03:37 -368.206088 0.0022 MDMin: 51 23:03:37 -368.206131 0.0049 MDMin: 52 23:03:37 -368.206160 0.0062 MDMin: 53 23:03:37 -368.206172 0.0010 Optimization terminated successfully. Current function value: 368.204326 Iterations: 15 Function evaluations: 30 Formation Energy: 0.478851521421 Migration Energy: 0.304351161504 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:03:42 -637.597124 0.7373 MDMin: 1 23:03:42 -637.638182 0.6606 MDMin: 2 23:03:43 -637.731040 0.4695 MDMin: 3 23:03:43 -637.814523 0.2432 MDMin: 4 23:03:43 -637.859390 0.0906 MDMin: 5 23:03:44 -637.880569 0.0376 MDMin: 6 23:03:44 -637.891082 0.0332 MDMin: 7 23:03:45 -637.895170 0.0574 MDMin: 8 23:03:45 -637.897265 0.0244 MDMin: 9 23:03:45 -637.897990 0.0110 MDMin: 10 23:03:46 -637.898731 0.0094 MDMin: 11 23:03:46 -637.899503 0.0084 MDMin: 12 23:03:47 -637.900249 0.0086 MDMin: 13 23:03:47 -637.900973 0.0148 MDMin: 14 23:03:47 -637.901572 0.0312 MDMin: 15 23:03:48 -637.901925 0.0284 MDMin: 16 23:03:48 -637.902090 0.0061 MDMin: 17 23:03:48 -637.902283 0.0056 MDMin: 18 23:03:49 -637.902506 0.0053 MDMin: 19 23:03:49 -637.902746 0.0050 MDMin: 20 23:03:50 -637.903002 0.0047 MDMin: 21 23:03:50 -637.903266 0.0043 MDMin: 22 23:03:51 -637.903535 0.0048 MDMin: 23 23:03:51 -637.903795 0.0111 MDMin: 24 23:03:52 -637.904000 0.0252 MDMin: 25 23:03:52 -637.904064 0.0033 MDMin: 26 23:03:53 -637.904139 0.0032 MDMin: 27 23:03:53 -637.904223 0.0030 MDMin: 28 23:03:54 -637.904314 0.0029 MDMin: 29 23:03:54 -637.904417 0.0028 MDMin: 30 23:03:55 -637.904528 0.0026 MDMin: 31 23:03:55 -637.904644 0.0024 MDMin: 32 23:03:56 -637.904759 0.0023 MDMin: 33 23:03:56 -637.904881 0.0021 MDMin: 34 23:03:57 -637.905002 0.0055 MDMin: 35 23:03:57 -637.905096 0.0157 MDMin: 36 23:03:57 -637.905131 0.0027 MDMin: 37 23:03:58 -637.905161 0.0017 MDMin: 38 23:03:59 -637.905193 0.0016 MDMin: 39 23:03:59 -637.905233 0.0016 MDMin: 40 23:04:00 -637.905278 0.0015 MDMin: 41 23:04:00 -637.905327 0.0015 MDMin: 42 23:04:01 -637.905379 0.0014 MDMin: 43 23:04:01 -637.905430 0.0013 MDMin: 44 23:04:02 -637.905482 0.0028 MDMin: 45 23:04:02 -637.905530 0.0064 MDMin: 46 23:04:03 -637.905561 0.0071 MDMin: 47 23:04:04 -637.905573 0.0011 MDMin: 48 23:04:04 -637.905590 0.0011 MDMin: 49 23:04:05 -637.905608 0.0011 MDMin: 50 23:04:05 -637.905632 0.0011 MDMin: 51 23:04:06 -637.905657 0.0010 MDMin: 52 23:04:06 -637.905686 0.0010 Optimization terminated successfully. Current function value: 637.903835 Iterations: 15 Function evaluations: 30 Formation Energy: 0.478393349837 Migration Energy: 0.307028649625 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:04:13 -1013.992873 0.7391 MDMin: 1 23:04:14 -1014.034112 0.6622 MDMin: 2 23:04:14 -1014.127340 0.4700 MDMin: 3 23:04:15 -1014.211096 0.2433 MDMin: 4 23:04:15 -1014.256015 0.0907 MDMin: 5 23:04:16 -1014.277236 0.0380 MDMin: 6 23:04:17 -1014.287530 0.0334 MDMin: 7 23:04:18 -1014.291319 0.0586 MDMin: 8 23:04:18 -1014.293283 0.0165 MDMin: 9 23:04:19 -1014.294076 0.0109 MDMin: 10 23:04:19 -1014.294868 0.0096 MDMin: 11 23:04:20 -1014.295653 0.0104 MDMin: 12 23:04:21 -1014.296393 0.0132 MDMin: 13 23:04:21 -1014.297030 0.0244 MDMin: 14 23:04:22 -1014.297443 0.0311 MDMin: 15 23:04:22 -1014.297672 0.0108 MDMin: 16 23:04:23 -1014.297898 0.0056 MDMin: 17 23:04:24 -1014.298142 0.0054 MDMin: 18 23:04:25 -1014.298408 0.0050 MDMin: 19 23:04:25 -1014.298685 0.0048 MDMin: 20 23:04:26 -1014.298976 0.0064 MDMin: 21 23:04:26 -1014.299250 0.0100 MDMin: 22 23:04:27 -1014.299467 0.0177 MDMin: 23 23:04:28 -1014.299575 0.0114 MDMin: 24 23:04:28 -1014.299667 0.0041 MDMin: 25 23:04:29 -1014.299763 0.0035 MDMin: 26 23:04:29 -1014.299874 0.0034 MDMin: 27 23:04:30 -1014.299996 0.0032 MDMin: 28 23:04:31 -1014.300127 0.0030 MDMin: 29 23:04:31 -1014.300257 0.0042 MDMin: 30 23:04:32 -1014.300388 0.0081 MDMin: 31 23:04:33 -1014.300482 0.0105 MDMin: 32 23:04:33 -1014.300535 0.0035 MDMin: 33 23:04:34 -1014.300581 0.0024 MDMin: 34 23:04:34 -1014.300640 0.0023 MDMin: 35 23:04:35 -1014.300706 0.0022 MDMin: 36 23:04:35 -1014.300773 0.0021 MDMin: 37 23:04:36 -1014.300846 0.0020 MDMin: 38 23:04:36 -1014.300922 0.0019 MDMin: 39 23:04:37 -1014.301004 0.0033 MDMin: 40 23:04:38 -1014.301074 0.0066 MDMin: 41 23:04:38 -1014.301121 0.0078 MDMin: 42 23:04:39 -1014.301143 0.0016 MDMin: 43 23:04:39 -1014.301168 0.0015 MDMin: 44 23:04:40 -1014.301197 0.0015 MDMin: 45 23:04:41 -1014.301230 0.0014 MDMin: 46 23:04:41 -1014.301267 0.0014 MDMin: 47 23:04:42 -1014.301307 0.0013 MDMin: 48 23:04:42 -1014.301352 0.0012 MDMin: 49 23:04:43 -1014.301400 0.0012 MDMin: 50 23:04:43 -1014.301448 0.0011 MDMin: 51 23:04:44 -1014.301494 0.0020 MDMin: 52 23:04:44 -1014.301535 0.0049 MDMin: 53 23:04:44 -1014.301557 0.0056 MDMin: 54 23:04:45 -1014.301563 0.0020 MDMin: 55 23:04:46 -1014.301573 0.0009 Optimization terminated successfully. Current function value: 1014.299721 Iterations: 15 Function evaluations: 30 Formation Energy: 0.478156147732 Migration Energy: 0.308296235616 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.30435116150437125, 0.4788515214212907] [6, 0.3070286496246126, 0.4783933498371198] [7, 0.30829623561555763, 0.4781561477318519] [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: [0.30435116150437125, 0.3070286496246126] Fitting Results: (array([ 0.31070652, -0.79441955]), 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: [0.3070286496246126, 0.30829623561555763] Fitting Results: (array([ 0.31045213, -0.73947174]), 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: [0.30435116150437125, 0.3070286496246126, 0.30829623561555763] Fitting Results: (array([ 0.31059248, -0.77847018]), array([2.5100222e-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: [0.4788515214212907, 0.4783933498371198] Fitting Results: (array([0.47776399, 0.13594102]), 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: [0.4783933498371198, 0.4781561477318519] Fitting Results: (array([0.47775272, 0.13837661]), 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: [0.4788515214212907, 0.4783933498371198, 0.4781561477318519] Fitting Results: (array([0.47775894, 0.13664798]), array([4.93157438e-12]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3104521298993697, 0.00014818777864635918] Vacancy Formation Energy: [0.4777527173795852, 3.420938543322686e-05] FIRE Uncertainty: 3.36389957738e-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" 0.3104521298993697 "source-unit" "eV" "source-std-uncert-value" 0.00014818777864635918 } "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" 3.15729545278 "source-unit" "angstrom" } "host-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.38840963274 "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" 0.4777527173795852 "source-unit" "eV" "source-std-uncert-value" 3.420938543322686e-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" 3.15729545278 "source-unit" "angstrom" } "host-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.38840963274 "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" -2.963755250676537 "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" 3.15729545278 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1572954527799997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.38840963274 "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" ] } } ]