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_Angelo_Moody_NiAlH__MO_418978237058_004 fcc [3.5200003385499996] 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 19:36:23 -1131.509664 2.1600 MDMin: 1 19:36:23 -1131.837085 1.4416 MDMin: 2 19:36:23 -1132.162686 0.3252 MDMin: 3 19:36:23 -1132.227319 0.3250 MDMin: 4 19:36:23 -1132.253750 0.1111 MDMin: 5 19:36:24 -1132.265153 0.0995 MDMin: 6 19:36:24 -1132.272924 0.0861 MDMin: 7 19:36:24 -1132.275604 0.1082 MDMin: 8 19:36:24 -1132.281493 0.0341 MDMin: 9 19:36:24 -1132.283848 0.0338 MDMin: 10 19:36:24 -1132.286296 0.0599 MDMin: 11 19:36:24 -1132.287656 0.0774 MDMin: 12 19:36:25 -1132.288059 0.0270 MDMin: 13 19:36:25 -1132.288964 0.0350 MDMin: 14 19:36:25 -1132.289682 0.0422 MDMin: 15 19:36:25 -1132.290096 0.0241 MDMin: 16 19:36:25 -1132.290487 0.0212 MDMin: 17 19:36:25 -1132.290925 0.0227 MDMin: 18 19:36:25 -1132.291294 0.0238 MDMin: 19 19:36:26 -1132.291514 0.0157 MDMin: 20 19:36:26 -1132.291720 0.0125 MDMin: 21 19:36:26 -1132.291960 0.0160 MDMin: 22 19:36:26 -1132.292168 0.0177 MDMin: 23 19:36:26 -1132.292291 0.0119 MDMin: 24 19:36:26 -1132.292409 0.0091 MDMin: 25 19:36:27 -1132.292555 0.0099 MDMin: 26 19:36:27 -1132.292686 0.0142 MDMin: 27 19:36:27 -1132.292762 0.0090 MDMin: 28 19:36:27 -1132.292830 0.0068 MDMin: 29 19:36:27 -1132.292919 0.0079 MDMin: 30 19:36:27 -1132.293006 0.0107 MDMin: 31 19:36:27 -1132.293055 0.0088 MDMin: 32 19:36:28 -1132.293091 0.0052 MDMin: 33 19:36:28 -1132.293144 0.0055 MDMin: 34 19:36:28 -1132.293204 0.0081 MDMin: 35 19:36:28 -1132.293240 0.0093 MDMin: 36 19:36:28 -1132.293256 0.0039 MDMin: 37 19:36:28 -1132.293288 0.0038 MDMin: 38 19:36:28 -1132.293333 0.0032 MDMin: 39 19:36:29 -1132.293379 0.0073 MDMin: 40 19:36:29 -1132.293394 0.0077 MDMin: 41 19:36:29 -1132.293399 0.0034 MDMin: 42 19:36:29 -1132.293413 0.0040 MDMin: 43 19:36:29 -1132.293422 0.0031 MDMin: 44 19:36:29 -1132.293430 0.0024 MDMin: 45 19:36:29 -1132.293440 0.0023 MDMin: 46 19:36:29 -1132.293450 0.0030 MDMin: 47 19:36:29 -1132.293457 0.0025 MDMin: 48 19:36:30 -1132.293462 0.0018 MDMin: 49 19:36:30 -1132.293468 0.0015 MDMin: 50 19:36:30 -1132.293476 0.0021 MDMin: 51 19:36:30 -1132.293482 0.0023 MDMin: 52 19:36:30 -1132.293484 0.0013 MDMin: 53 19:36:30 -1132.293489 0.0011 MDMin: 54 19:36:30 -1132.293496 0.0012 MDMin: 55 19:36:30 -1132.293502 0.0021 MDMin: 56 19:36:30 -1132.293504 0.0009 Optimization terminated successfully. Current function value: 1132.288753 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5926142349 Migration Energy: 0.868636311473 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 19:36:32 -2217.309360 2.1607 MDMin: 1 19:36:33 -2217.636975 1.4417 MDMin: 2 19:36:33 -2217.962463 0.3251 MDMin: 3 19:36:33 -2218.026985 0.3249 MDMin: 4 19:36:33 -2218.053388 0.1112 MDMin: 5 19:36:33 -2218.064842 0.0996 MDMin: 6 19:36:34 -2218.072572 0.0874 MDMin: 7 19:36:34 -2218.075146 0.1112 MDMin: 8 19:36:34 -2218.080946 0.0342 MDMin: 9 19:36:34 -2218.083245 0.0344 MDMin: 10 19:36:34 -2218.085689 0.0570 MDMin: 11 19:36:35 -2218.087084 0.0748 MDMin: 12 19:36:35 -2218.087459 0.0266 MDMin: 13 19:36:35 -2218.088390 0.0325 MDMin: 14 19:36:36 -2218.089224 0.0391 MDMin: 15 19:36:36 -2218.089723 0.0322 MDMin: 16 19:36:36 -2218.090116 0.0216 MDMin: 17 19:36:37 -2218.090596 0.0212 MDMin: 18 19:36:37 -2218.091080 0.0276 MDMin: 19 19:36:38 -2218.091400 0.0226 MDMin: 20 19:36:38 -2218.091627 0.0139 MDMin: 21 19:36:38 -2218.091920 0.0156 MDMin: 22 19:36:38 -2218.092243 0.0197 MDMin: 23 19:36:39 -2218.092465 0.0230 MDMin: 24 19:36:39 -2218.092603 0.0101 MDMin: 25 19:36:40 -2218.092798 0.0097 MDMin: 26 19:36:40 -2218.093036 0.0167 MDMin: 27 19:36:40 -2218.093210 0.0189 MDMin: 28 19:36:41 -2218.093295 0.0077 MDMin: 29 19:36:41 -2218.093427 0.0080 MDMin: 30 19:36:41 -2218.093605 0.0103 MDMin: 31 19:36:41 -2218.093752 0.0191 MDMin: 32 19:36:42 -2218.093806 0.0061 MDMin: 33 19:36:42 -2218.093887 0.0064 MDMin: 34 19:36:43 -2218.094001 0.0068 MDMin: 35 19:36:43 -2218.094108 0.0149 MDMin: 36 19:36:43 -2218.094150 0.0060 MDMin: 37 19:36:44 -2218.094189 0.0051 MDMin: 38 19:36:44 -2218.094251 0.0044 MDMin: 39 19:36:44 -2218.094326 0.0082 MDMin: 40 19:36:45 -2218.094373 0.0105 MDMin: 41 19:36:45 -2218.094390 0.0037 MDMin: 42 19:36:46 -2218.094430 0.0037 MDMin: 43 19:36:46 -2218.094485 0.0033 MDMin: 44 19:36:47 -2218.094541 0.0095 MDMin: 45 19:36:47 -2218.094559 0.0064 MDMin: 46 19:36:47 -2218.094565 0.0028 MDMin: 47 19:36:48 -2218.094585 0.0032 MDMin: 48 19:36:48 -2218.094607 0.0041 MDMin: 49 19:36:48 -2218.094623 0.0047 MDMin: 50 19:36:49 -2218.094633 0.0023 MDMin: 51 19:36:49 -2218.094646 0.0026 MDMin: 52 19:36:49 -2218.094663 0.0032 MDMin: 53 19:36:49 -2218.094677 0.0045 MDMin: 54 19:36:50 -2218.094683 0.0019 MDMin: 55 19:36:50 -2218.094692 0.0020 MDMin: 56 19:36:51 -2218.094705 0.0023 MDMin: 57 19:36:51 -2218.094716 0.0037 MDMin: 58 19:36:51 -2218.094721 0.0017 MDMin: 59 19:36:52 -2218.094726 0.0017 MDMin: 60 19:36:52 -2218.094734 0.0016 MDMin: 61 19:36:52 -2218.094743 0.0026 MDMin: 62 19:36:52 -2218.094748 0.0022 MDMin: 63 19:36:53 -2218.094751 0.0013 MDMin: 64 19:36:53 -2218.094756 0.0012 MDMin: 65 19:36:53 -2218.094764 0.0013 MDMin: 66 19:36:54 -2218.094772 0.0027 MDMin: 67 19:36:54 -2218.094775 0.0012 MDMin: 68 19:36:54 -2218.094777 0.0009 Optimization terminated successfully. Current function value: 2218.089993 Iterations: 15 Function evaluations: 30 Formation Energy: 1.59228292004 Migration Energy: 0.867730381798 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 19:36:59 -3837.109483 2.1604 MDMin: 1 19:37:00 -3837.437032 1.4414 MDMin: 2 19:37:00 -3837.762463 0.3250 MDMin: 3 19:37:01 -3837.826918 0.3249 MDMin: 4 19:37:02 -3837.853326 0.1109 MDMin: 5 19:37:02 -3837.864770 0.0996 MDMin: 6 19:37:03 -3837.872500 0.0874 MDMin: 7 19:37:03 -3837.875050 0.1111 MDMin: 8 19:37:04 -3837.880869 0.0341 MDMin: 9 19:37:04 -3837.883159 0.0344 MDMin: 10 19:37:05 -3837.885581 0.0561 MDMin: 11 19:37:05 -3837.886948 0.0741 MDMin: 12 19:37:06 -3837.887311 0.0274 MDMin: 13 19:37:06 -3837.888217 0.0325 MDMin: 14 19:37:07 -3837.889007 0.0376 MDMin: 15 19:37:07 -3837.889489 0.0314 MDMin: 16 19:37:07 -3837.889892 0.0220 MDMin: 17 19:37:08 -3837.890367 0.0214 MDMin: 18 19:37:08 -3837.890832 0.0282 MDMin: 19 19:37:09 -3837.891147 0.0214 MDMin: 20 19:37:09 -3837.891393 0.0149 MDMin: 21 19:37:10 -3837.891695 0.0169 MDMin: 22 19:37:10 -3837.892016 0.0199 MDMin: 23 19:37:10 -3837.892245 0.0217 MDMin: 24 19:37:11 -3837.892407 0.0118 MDMin: 25 19:37:11 -3837.892618 0.0110 MDMin: 26 19:37:11 -3837.892863 0.0175 MDMin: 27 19:37:12 -3837.893046 0.0167 MDMin: 28 19:37:12 -3837.893158 0.0084 MDMin: 29 19:37:13 -3837.893309 0.0085 MDMin: 30 19:37:13 -3837.893499 0.0118 MDMin: 31 19:37:13 -3837.893652 0.0152 MDMin: 32 19:37:14 -3837.893732 0.0067 MDMin: 33 19:37:14 -3837.893838 0.0071 MDMin: 34 19:37:14 -3837.893980 0.0085 MDMin: 35 19:37:15 -3837.894106 0.0118 MDMin: 36 19:37:15 -3837.894168 0.0059 MDMin: 37 19:37:15 -3837.894239 0.0059 MDMin: 38 19:37:16 -3837.894337 0.0058 MDMin: 39 19:37:16 -3837.894437 0.0085 MDMin: 40 19:37:16 -3837.894493 0.0064 MDMin: 41 19:37:17 -3837.894536 0.0048 MDMin: 42 19:37:17 -3837.894602 0.0041 MDMin: 43 19:37:17 -3837.894685 0.0060 MDMin: 44 19:37:18 -3837.894746 0.0080 MDMin: 45 19:37:18 -3837.894772 0.0038 MDMin: 46 19:37:19 -3837.894819 0.0035 MDMin: 47 19:37:19 -3837.894886 0.0040 MDMin: 48 19:37:20 -3837.894954 0.0068 MDMin: 49 19:37:21 -3837.894979 0.0042 MDMin: 50 19:37:21 -3837.894995 0.0029 MDMin: 51 19:37:22 -3837.895029 0.0028 MDMin: 52 19:37:23 -3837.895079 0.0026 MDMin: 53 19:37:23 -3837.895140 0.0027 MDMin: 54 19:37:24 -3837.895201 0.0051 MDMin: 55 19:37:24 -3837.895214 0.0033 MDMin: 56 19:37:25 -3837.895219 0.0023 MDMin: 57 19:37:25 -3837.895235 0.0020 MDMin: 58 19:37:26 -3837.895255 0.0025 MDMin: 59 19:37:26 -3837.895270 0.0024 MDMin: 60 19:37:27 -3837.895280 0.0020 MDMin: 61 19:37:27 -3837.895291 0.0017 MDMin: 62 19:37:28 -3837.895306 0.0021 MDMin: 63 19:37:29 -3837.895320 0.0021 MDMin: 64 19:37:29 -3837.895328 0.0018 MDMin: 65 19:37:30 -3837.895336 0.0015 MDMin: 66 19:37:30 -3837.895346 0.0017 MDMin: 67 19:37:31 -3837.895358 0.0016 MDMin: 68 19:37:31 -3837.895366 0.0018 MDMin: 69 19:37:32 -3837.895370 0.0013 MDMin: 70 19:37:32 -3837.895378 0.0014 MDMin: 71 19:37:33 -3837.895388 0.0012 MDMin: 72 19:37:33 -3837.895397 0.0018 MDMin: 73 19:37:34 -3837.895401 0.0012 MDMin: 74 19:37:34 -3837.895406 0.0012 MDMin: 75 19:37:35 -3837.895414 0.0011 MDMin: 76 19:37:35 -3837.895421 0.0014 MDMin: 77 19:37:36 -3837.895425 0.0010 Optimization terminated successfully. Current function value: 3837.890618 Iterations: 15 Function evaluations: 30 Formation Energy: 1.59216626433 Migration Energy: 0.867226250517 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8686363114732103, 1.592614234899429] [5, 0.8677303817976281, 1.5922829200430897] [6, 0.8672262505165236, 1.5921662643327181] [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: [0.8686363114732103, 0.8677303817976281] Fitting Results: (array([0.8667799 , 0.11881045]), 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: [0.8677303817976281, 0.8672262505165236] Fitting Results: (array([0.86653376, 0.14957741]), 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: [0.8686363114732103, 0.8677303817976281, 0.8672262505165236] Fitting Results: (array([0.86667165, 0.12663442]), array([3.28353323e-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: [1.592614234899429, 1.5922829200430897] Fitting Results: (array([1.59193531, 0.04345113]), 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: [1.5922829200430897, 1.5921662643327181] Fitting Results: (array([1.59200602, 0.03461213]), 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: [1.592614234899429, 1.5922829200430897, 1.5921662643327181] Fitting Results: (array([1.59196641, 0.04120339]), array([2.7100537e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8665337624930285, 0.00014103056740046502] Vacancy Formation Energy: [1.5920060229723174, 4.481366545657858e-05] FIRE Uncertainty: 2.09558888855e-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" 0.8665337624930285 "source-unit" "eV" "source-std-uncert-value" 0.00014103056740046502 } "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" 3.5200003385499996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200003385499996 "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" 1.5920060229723174 "source-unit" "eV" "source-std-uncert-value" 4.481366545657858e-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" [ "fcc" ] } "host-a" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200003385499996 "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" -17.800000050375175 "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" 3.5200003385499996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200003385499996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200003385499996 "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" ] } } ]