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: Ni EAM_Dynamo_Zhou_Johnson_Ni__MO_110256178378_004 fcc [3.51961838007] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 14:34:07 -1131.365966 2.3489 MDMin: 1 14:34:07 -1131.738898 1.4707 MDMin: 2 14:34:07 -1132.054615 0.3374 MDMin: 3 14:34:07 -1132.112864 0.2896 MDMin: 4 14:34:08 -1132.136109 0.1384 MDMin: 5 14:34:08 -1132.147379 0.1279 MDMin: 6 14:34:08 -1132.154254 0.0827 MDMin: 7 14:34:08 -1132.158594 0.0801 MDMin: 8 14:34:08 -1132.161854 0.0574 MDMin: 9 14:34:08 -1132.164279 0.0572 MDMin: 10 14:34:08 -1132.166082 0.0498 MDMin: 11 14:34:09 -1132.167220 0.0563 MDMin: 12 14:34:09 -1132.168005 0.0410 MDMin: 13 14:34:09 -1132.168703 0.0409 MDMin: 14 14:34:09 -1132.169375 0.0431 MDMin: 15 14:34:09 -1132.169880 0.0383 MDMin: 16 14:34:09 -1132.170283 0.0317 MDMin: 17 14:34:09 -1132.170633 0.0246 MDMin: 18 14:34:10 -1132.171004 0.0299 MDMin: 19 14:34:10 -1132.171294 0.0284 MDMin: 20 14:34:10 -1132.171525 0.0176 MDMin: 21 14:34:10 -1132.171749 0.0165 MDMin: 22 14:34:10 -1132.171964 0.0171 MDMin: 23 14:34:11 -1132.172150 0.0204 MDMin: 24 14:34:11 -1132.172263 0.0114 MDMin: 25 14:34:11 -1132.172400 0.0112 MDMin: 26 14:34:11 -1132.172550 0.0117 MDMin: 27 14:34:11 -1132.172653 0.0145 MDMin: 28 14:34:11 -1132.172721 0.0077 MDMin: 29 14:34:11 -1132.172793 0.0070 MDMin: 30 14:34:11 -1132.172906 0.0075 MDMin: 31 14:34:12 -1132.172985 0.0095 MDMin: 32 14:34:12 -1132.173034 0.0058 MDMin: 33 14:34:12 -1132.173074 0.0050 MDMin: 34 14:34:12 -1132.173123 0.0058 MDMin: 35 14:34:13 -1132.173167 0.0075 MDMin: 36 14:34:13 -1132.173190 0.0050 MDMin: 37 14:34:13 -1132.173220 0.0037 MDMin: 38 14:34:13 -1132.173244 0.0040 MDMin: 39 14:34:13 -1132.173272 0.0058 MDMin: 40 14:34:13 -1132.173288 0.0049 MDMin: 41 14:34:14 -1132.173297 0.0027 MDMin: 42 14:34:14 -1132.173313 0.0026 MDMin: 43 14:34:14 -1132.173334 0.0033 MDMin: 44 14:34:14 -1132.173349 0.0059 MDMin: 45 14:34:14 -1132.173353 0.0019 MDMin: 46 14:34:15 -1132.173363 0.0018 MDMin: 47 14:34:15 -1132.173376 0.0019 MDMin: 48 14:34:15 -1132.173388 0.0044 MDMin: 49 14:34:15 -1132.173391 0.0013 MDMin: 50 14:34:15 -1132.173396 0.0012 MDMin: 51 14:34:15 -1132.173404 0.0011 MDMin: 52 14:34:16 -1132.173404 0.0008 Optimization terminated successfully. Current function value: 1132.168699 Iterations: 15 Function evaluations: 30 Formation Energy: 1.70481107128 Migration Energy: 0.87579656296 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 14:34:19 -2217.161047 2.3501 MDMin: 1 14:34:19 -2217.534363 1.4711 MDMin: 2 14:34:19 -2217.850059 0.3376 MDMin: 3 14:34:19 -2217.908292 0.2893 MDMin: 4 14:34:19 -2217.931601 0.1385 MDMin: 5 14:34:20 -2217.942935 0.1282 MDMin: 6 14:34:20 -2217.949587 0.0833 MDMin: 7 14:34:20 -2217.953887 0.0803 MDMin: 8 14:34:20 -2217.957173 0.0576 MDMin: 9 14:34:21 -2217.959506 0.0577 MDMin: 10 14:34:21 -2217.961057 0.0500 MDMin: 11 14:34:21 -2217.962145 0.0554 MDMin: 12 14:34:21 -2217.962870 0.0409 MDMin: 13 14:34:22 -2217.963632 0.0417 MDMin: 14 14:34:22 -2217.964375 0.0447 MDMin: 15 14:34:22 -2217.965008 0.0399 MDMin: 16 14:34:22 -2217.965482 0.0343 MDMin: 17 14:34:23 -2217.965951 0.0274 MDMin: 18 14:34:23 -2217.966423 0.0339 MDMin: 19 14:34:23 -2217.966837 0.0335 MDMin: 20 14:34:23 -2217.967145 0.0225 MDMin: 21 14:34:24 -2217.967435 0.0212 MDMin: 22 14:34:24 -2217.967746 0.0203 MDMin: 23 14:34:24 -2217.968023 0.0262 MDMin: 24 14:34:24 -2217.968214 0.0148 MDMin: 25 14:34:25 -2217.968379 0.0143 MDMin: 26 14:34:25 -2217.968576 0.0130 MDMin: 27 14:34:25 -2217.968802 0.0182 MDMin: 28 14:34:25 -2217.968912 0.0107 MDMin: 29 14:34:25 -2217.969029 0.0091 MDMin: 30 14:34:26 -2217.969144 0.0081 MDMin: 31 14:34:26 -2217.969268 0.0118 MDMin: 32 14:34:26 -2217.969370 0.0094 MDMin: 33 14:34:27 -2217.969432 0.0068 MDMin: 34 14:34:27 -2217.969491 0.0065 MDMin: 35 14:34:27 -2217.969596 0.0077 MDMin: 36 14:34:27 -2217.969657 0.0098 MDMin: 37 14:34:27 -2217.969710 0.0052 MDMin: 38 14:34:28 -2217.969757 0.0052 MDMin: 39 14:34:28 -2217.969844 0.0059 MDMin: 40 14:34:28 -2217.969871 0.0093 MDMin: 41 14:34:28 -2217.969908 0.0041 MDMin: 42 14:34:28 -2217.969924 0.0041 MDMin: 43 14:34:29 -2217.969979 0.0043 MDMin: 44 14:34:29 -2217.970026 0.0075 MDMin: 45 14:34:29 -2217.970065 0.0037 MDMin: 46 14:34:29 -2217.970075 0.0032 MDMin: 47 14:34:29 -2217.970079 0.0030 MDMin: 48 14:34:30 -2217.970114 0.0049 MDMin: 49 14:34:30 -2217.970133 0.0047 MDMin: 50 14:34:30 -2217.970143 0.0024 MDMin: 51 14:34:30 -2217.970175 0.0023 MDMin: 52 14:34:31 -2217.970199 0.0024 MDMin: 53 14:34:31 -2217.970239 0.0045 MDMin: 54 14:34:31 -2217.970243 0.0034 MDMin: 55 14:34:31 -2217.970246 0.0020 MDMin: 56 14:34:31 -2217.970256 0.0017 MDMin: 57 14:34:32 -2217.970267 0.0022 MDMin: 58 14:34:32 -2217.970277 0.0028 MDMin: 59 14:34:32 -2217.970281 0.0016 MDMin: 60 14:34:32 -2217.970288 0.0014 MDMin: 61 14:34:32 -2217.970316 0.0016 MDMin: 62 14:34:33 -2217.970343 0.0025 MDMin: 63 14:34:33 -2217.970347 0.0013 MDMin: 64 14:34:33 -2217.970360 0.0011 MDMin: 65 14:34:33 -2217.970366 0.0012 MDMin: 66 14:34:33 -2217.970373 0.0017 MDMin: 67 14:34:34 -2217.970377 0.0015 MDMin: 68 14:34:34 -2217.970379 0.0009 Optimization terminated successfully. Current function value: 2217.965639 Iterations: 15 Function evaluations: 30 Formation Energy: 1.70840480155 Migration Energy: 0.874599473351 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:34:40 -3836.955321 2.3488 MDMin: 1 14:34:41 -3837.328321 1.4703 MDMin: 2 14:34:42 -3837.643815 0.3372 MDMin: 3 14:34:42 -3837.701864 0.2892 MDMin: 4 14:34:43 -3837.725263 0.1384 MDMin: 5 14:34:43 -3837.736770 0.1282 MDMin: 6 14:34:44 -3837.743115 0.0834 MDMin: 7 14:34:44 -3837.747254 0.0803 MDMin: 8 14:34:45 -3837.750312 0.0577 MDMin: 9 14:34:46 -3837.752465 0.0578 MDMin: 10 14:34:46 -3837.754257 0.0497 MDMin: 11 14:34:47 -3837.755388 0.0545 MDMin: 12 14:34:47 -3837.756213 0.0401 MDMin: 13 14:34:48 -3837.757013 0.0410 MDMin: 14 14:34:48 -3837.757715 0.0441 MDMin: 15 14:34:49 -3837.758347 0.0392 MDMin: 16 14:34:50 -3837.758823 0.0337 MDMin: 17 14:34:50 -3837.759332 0.0272 MDMin: 18 14:34:51 -3837.759817 0.0338 MDMin: 19 14:34:51 -3837.760270 0.0334 MDMin: 20 14:34:52 -3837.760581 0.0226 MDMin: 21 14:34:53 -3837.760902 0.0214 MDMin: 22 14:34:53 -3837.761251 0.0204 MDMin: 23 14:34:54 -3837.761555 0.0264 MDMin: 24 14:34:54 -3837.761729 0.0151 MDMin: 25 14:34:54 -3837.761928 0.0145 MDMin: 26 14:34:55 -3837.762181 0.0133 MDMin: 27 14:34:55 -3837.762388 0.0180 MDMin: 28 14:34:56 -3837.762566 0.0114 MDMin: 29 14:34:57 -3837.762681 0.0093 MDMin: 30 14:34:57 -3837.762837 0.0085 MDMin: 31 14:34:58 -3837.762980 0.0111 MDMin: 32 14:34:58 -3837.763081 0.0088 MDMin: 33 14:34:59 -3837.763191 0.0070 MDMin: 34 14:34:59 -3837.763320 0.0065 MDMin: 35 14:35:00 -3837.763431 0.0074 MDMin: 36 14:35:00 -3837.763497 0.0083 MDMin: 37 14:35:00 -3837.763570 0.0055 MDMin: 38 14:35:01 -3837.763665 0.0055 MDMin: 39 14:35:02 -3837.763747 0.0056 MDMin: 40 14:35:02 -3837.763836 0.0071 MDMin: 41 14:35:03 -3837.763873 0.0045 MDMin: 42 14:35:03 -3837.763925 0.0045 MDMin: 43 14:35:04 -3837.764001 0.0042 MDMin: 44 14:35:04 -3837.764055 0.0058 MDMin: 45 14:35:05 -3837.764075 0.0040 MDMin: 46 14:35:05 -3837.764098 0.0037 MDMin: 47 14:35:06 -3837.764144 0.0034 MDMin: 48 14:35:06 -3837.764225 0.0045 MDMin: 49 14:35:07 -3837.764290 0.0041 MDMin: 50 14:35:07 -3837.764302 0.0030 MDMin: 51 14:35:08 -3837.764333 0.0028 MDMin: 52 14:35:08 -3837.764355 0.0033 MDMin: 53 14:35:09 -3837.764421 0.0042 MDMin: 54 14:35:09 -3837.764427 0.0026 MDMin: 55 14:35:10 -3837.764456 0.0023 MDMin: 56 14:35:10 -3837.764483 0.0026 MDMin: 57 14:35:10 -3837.764522 0.0031 MDMin: 58 14:35:11 -3837.764528 0.0028 MDMin: 59 14:35:11 -3837.764538 0.0020 MDMin: 60 14:35:12 -3837.764556 0.0019 MDMin: 61 14:35:12 -3837.764590 0.0019 MDMin: 62 14:35:13 -3837.764603 0.0032 MDMin: 63 14:35:14 -3837.764601 0.0017 MDMin: 64 14:35:14 -3837.764609 0.0016 MDMin: 65 14:35:15 -3837.764623 0.0015 MDMin: 66 14:35:15 -3837.764630 0.0018 MDMin: 67 14:35:16 -3837.764642 0.0025 MDMin: 68 14:35:16 -3837.764646 0.0013 MDMin: 69 14:35:17 -3837.764655 0.0013 MDMin: 70 14:35:17 -3837.764649 0.0012 MDMin: 71 14:35:18 -3837.764657 0.0012 MDMin: 72 14:35:18 -3837.764655 0.0022 MDMin: 73 14:35:19 -3837.764669 0.0018 MDMin: 74 14:35:19 -3837.764651 0.0011 MDMin: 75 14:35:20 -3837.764656 0.0010 Optimization terminated successfully. Current function value: 3837.759891 Iterations: 15 Function evaluations: 30 Formation Energy: 1.71359436123 Migration Energy: 0.874167191378 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8757965629604314, 1.7048110712769358] [5, 0.8745994733512816, 1.7084048015508415] [6, 0.874167191378092, 1.7135943612320261] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.8757965629604314, 0.8745994733512816] Fitting Results: (array([0.87334351, 0.15699536]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8745994733512816, 0.874167191378092] Fitting Results: (array([0.8735734 , 0.12825949]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8757965629604314, 0.8745994733512816, 0.874167191378092] Fitting Results: (array([0.87344462, 0.14968789]), array([2.86431578e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.7048110712769358, 1.7084048015508415] Fitting Results: (array([ 1.71217527, -0.47130889]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7084048015508415, 1.7135943612320261] Fitting Results: (array([ 1.72072288, -1.53975947]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7048110712769358, 1.7084048015508415, 1.7135943612320261] Fitting Results: (array([ 1.7159346 , -0.74301366]), array([3.95987075e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8735733974588756, 0.0006805691809840758] Vacancy Formation Energy: [1.7207228772776102, 0.004811541330581078] FIRE Uncertainty: 0.00047261241707 [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" 0.8735733974588756 "source-unit" "eV" "source-std-uncert-value" 0.0006805691809840758 } "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" [ "fcc" ] } "host-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-c" { "source-value" 3.51961838007 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 1.7207228772776102 "source-unit" "eV" "source-std-uncert-value" 0.004811541330581078 } "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" [ "fcc" ] } "host-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-c" { "source-value" 3.51961838007 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.799989121752727 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51961838007 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } ]