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: Ti MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 hcp [2.906125765526667, 4.745683502596989] 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 10:30:01 -1208.764454 1.3123 MDMin: 1 10:30:02 -1208.904766 1.0656 MDMin: 2 10:30:03 -1209.150937 0.5180 MDMin: 3 10:30:04 -1209.282476 0.1339 MDMin: 4 10:30:05 -1209.322649 0.1074 MDMin: 5 10:30:05 -1209.332914 0.0575 MDMin: 6 10:30:06 -1209.337444 0.0468 MDMin: 7 10:30:07 -1209.341032 0.0355 MDMin: 8 10:30:07 -1209.344324 0.0475 MDMin: 9 10:30:08 -1209.346320 0.0863 MDMin: 10 10:30:08 -1209.346884 0.0251 MDMin: 11 10:30:09 -1209.347865 0.0186 MDMin: 12 10:30:09 -1209.349025 0.0193 MDMin: 13 10:30:10 -1209.350272 0.0286 MDMin: 14 10:30:11 -1209.351247 0.0410 MDMin: 15 10:30:13 -1209.351628 0.0193 MDMin: 16 10:30:14 -1209.352010 0.0111 MDMin: 17 10:30:15 -1209.352488 0.0117 MDMin: 18 10:30:16 -1209.353068 0.0120 MDMin: 19 10:30:17 -1209.353634 0.0233 MDMin: 20 10:30:18 -1209.354006 0.0252 MDMin: 21 10:30:18 -1209.354173 0.0077 MDMin: 22 10:30:19 -1209.354419 0.0073 MDMin: 23 10:30:20 -1209.354728 0.0071 MDMin: 24 10:30:20 -1209.355107 0.0116 MDMin: 25 10:30:21 -1209.355482 0.0283 MDMin: 26 10:30:22 -1209.355702 0.0450 MDMin: 27 10:30:22 -1209.355749 0.0200 MDMin: 28 10:30:23 -1209.355863 0.0086 MDMin: 29 10:30:24 -1209.355996 0.0087 MDMin: 30 10:30:25 -1209.356164 0.0090 MDMin: 31 10:30:26 -1209.356336 0.0172 MDMin: 32 10:30:27 -1209.356477 0.0209 MDMin: 33 10:30:28 -1209.356558 0.0105 MDMin: 34 10:30:29 -1209.356639 0.0055 MDMin: 35 10:30:29 -1209.356741 0.0068 MDMin: 36 10:30:30 -1209.356862 0.0086 MDMin: 37 10:30:31 -1209.356976 0.0173 MDMin: 38 10:30:32 -1209.357056 0.0164 MDMin: 39 10:30:33 -1209.357102 0.0048 MDMin: 40 10:30:34 -1209.357159 0.0036 MDMin: 41 10:30:35 -1209.357233 0.0045 MDMin: 42 10:30:36 -1209.357322 0.0073 MDMin: 43 10:30:36 -1209.357406 0.0166 MDMin: 44 10:30:37 -1209.357458 0.0174 MDMin: 45 10:30:39 -1209.357479 0.0026 MDMin: 46 10:30:39 -1209.357515 0.0022 MDMin: 47 10:30:40 -1209.357561 0.0024 MDMin: 48 10:30:41 -1209.357619 0.0032 MDMin: 49 10:30:41 -1209.357679 0.0074 MDMin: 50 10:30:42 -1209.357735 0.0200 MDMin: 51 10:30:43 -1209.357751 0.0039 MDMin: 52 10:30:43 -1209.357770 0.0022 MDMin: 53 10:30:44 -1209.357792 0.0020 MDMin: 54 10:30:45 -1209.357823 0.0032 MDMin: 55 10:30:46 -1209.357855 0.0064 MDMin: 56 10:30:47 -1209.357885 0.0135 MDMin: 57 10:30:48 -1209.357895 0.0043 MDMin: 58 10:30:49 -1209.357906 0.0019 MDMin: 59 10:30:49 -1209.357920 0.0017 MDMin: 60 10:30:50 -1209.357938 0.0026 MDMin: 61 10:30:51 -1209.357958 0.0054 MDMin: 62 10:30:53 -1209.357974 0.0103 MDMin: 63 10:30:54 -1209.357981 0.0021 MDMin: 64 10:30:54 -1209.357988 0.0014 MDMin: 65 10:30:55 -1209.357998 0.0014 MDMin: 66 10:30:56 -1209.358009 0.0025 MDMin: 67 10:30:57 -1209.358020 0.0052 MDMin: 68 10:30:58 -1209.358028 0.0053 MDMin: 69 10:30:59 -1209.358032 0.0009 Optimization terminated successfully. Current function value: 1209.355014 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4655559724174054 Migration Energy: 0.7949092673682117 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:31:01 -2094.363364 1.3156 MDMin: 1 10:31:03 -2094.504364 1.0676 MDMin: 2 10:31:03 -2094.751413 0.5183 MDMin: 3 10:31:05 -2094.882868 0.1346 MDMin: 4 10:31:05 -2094.921589 0.1079 MDMin: 5 10:31:06 -2094.930971 0.0526 MDMin: 6 10:31:08 -2094.935082 0.0448 MDMin: 7 10:31:09 -2094.938474 0.0339 MDMin: 8 10:31:10 -2094.941545 0.0503 MDMin: 9 10:31:10 -2094.943296 0.0799 MDMin: 10 10:31:12 -2094.943793 0.0270 MDMin: 11 10:31:13 -2094.944698 0.0195 MDMin: 12 10:31:14 -2094.945808 0.0199 MDMin: 13 10:31:16 -2094.946930 0.0293 MDMin: 14 10:31:17 -2094.947742 0.0417 MDMin: 15 10:31:18 -2094.948072 0.0137 MDMin: 16 10:31:19 -2094.948494 0.0103 MDMin: 17 10:31:21 -2094.949024 0.0113 MDMin: 18 10:31:22 -2094.949607 0.0125 MDMin: 19 10:31:23 -2094.950160 0.0295 MDMin: 20 10:31:24 -2094.950417 0.0203 MDMin: 21 10:31:25 -2094.950550 0.0076 MDMin: 22 10:31:26 -2094.950774 0.0072 MDMin: 23 10:31:27 -2094.951063 0.0067 MDMin: 24 10:31:28 -2094.951404 0.0062 MDMin: 25 10:31:29 -2094.951791 0.0091 MDMin: 26 10:31:30 -2094.952134 0.0294 MDMin: 27 10:31:30 -2094.952273 0.0225 MDMin: 28 10:31:32 -2094.952309 0.0116 MDMin: 29 10:31:33 -2094.952396 0.0045 MDMin: 30 10:31:34 -2094.952517 0.0043 MDMin: 31 10:31:36 -2094.952669 0.0040 MDMin: 32 10:31:37 -2094.952838 0.0056 MDMin: 33 10:31:38 -2094.953018 0.0113 MDMin: 34 10:31:40 -2094.953122 0.0170 MDMin: 35 10:31:41 -2094.953156 0.0043 MDMin: 36 10:31:43 -2094.953223 0.0030 MDMin: 37 10:31:44 -2094.953307 0.0030 MDMin: 38 10:31:46 -2094.953413 0.0053 MDMin: 39 10:31:47 -2094.953518 0.0111 MDMin: 40 10:31:48 -2094.953589 0.0163 MDMin: 41 10:31:49 -2094.953616 0.0024 MDMin: 42 10:31:50 -2094.953662 0.0024 MDMin: 43 10:31:51 -2094.953724 0.0023 MDMin: 44 10:31:53 -2094.953802 0.0029 MDMin: 45 10:31:54 -2094.953884 0.0075 MDMin: 46 10:31:55 -2094.953955 0.0163 MDMin: 47 10:31:56 -2094.953974 0.0019 MDMin: 48 10:31:57 -2094.954006 0.0018 MDMin: 49 10:31:58 -2094.954050 0.0017 MDMin: 50 10:31:59 -2094.954104 0.0023 MDMin: 51 10:32:00 -2094.954161 0.0066 MDMin: 52 10:32:01 -2094.954209 0.0138 MDMin: 53 10:32:03 -2094.954222 0.0017 MDMin: 54 10:32:04 -2094.954244 0.0014 MDMin: 55 10:32:04 -2094.954276 0.0015 MDMin: 56 10:32:05 -2094.954311 0.0027 MDMin: 57 10:32:06 -2094.954353 0.0060 MDMin: 58 10:32:07 -2094.954381 0.0114 MDMin: 59 10:32:08 -2094.954390 0.0020 MDMin: 60 10:32:09 -2094.954407 0.0014 MDMin: 61 10:32:10 -2094.954427 0.0019 MDMin: 62 10:32:11 -2094.954452 0.0029 MDMin: 63 10:32:12 -2094.954477 0.0064 MDMin: 64 10:32:12 -2094.954492 0.0061 MDMin: 65 10:32:13 -2094.954500 0.0010 MDMin: 66 10:32:13 -2094.954511 0.0010 Optimization terminated successfully. Current function value: 2094.951483 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4630320558744643 Migration Energy: 0.7994266895293549 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:32:18 -3330.308478 1.3180 MDMin: 1 10:32:19 -3330.449933 1.0692 MDMin: 2 10:32:20 -3330.697601 0.5188 MDMin: 3 10:32:21 -3330.829197 0.1346 MDMin: 4 10:32:22 -3330.867486 0.1086 MDMin: 5 10:32:23 -3330.876550 0.0535 MDMin: 6 10:32:24 -3330.880469 0.0451 MDMin: 7 10:32:26 -3330.883702 0.0335 MDMin: 8 10:32:28 -3330.886553 0.0514 MDMin: 9 10:32:30 -3330.888072 0.0717 MDMin: 10 10:32:31 -3330.888547 0.0244 MDMin: 11 10:32:32 -3330.889422 0.0178 MDMin: 12 10:32:33 -3330.890471 0.0174 MDMin: 13 10:32:34 -3330.891599 0.0260 MDMin: 14 10:32:35 -3330.892456 0.0436 MDMin: 15 10:32:36 -3330.892778 0.0145 MDMin: 16 10:32:37 -3330.893156 0.0099 MDMin: 17 10:32:38 -3330.893629 0.0108 MDMin: 18 10:32:39 -3330.894187 0.0149 MDMin: 19 10:32:39 -3330.894690 0.0313 MDMin: 20 10:32:40 -3330.894938 0.0248 MDMin: 21 10:32:42 -3330.895078 0.0075 MDMin: 22 10:32:42 -3330.895292 0.0071 MDMin: 23 10:32:43 -3330.895570 0.0066 MDMin: 24 10:32:44 -3330.895912 0.0062 MDMin: 25 10:32:46 -3330.896267 0.0123 MDMin: 26 10:32:47 -3330.896580 0.0374 MDMin: 27 10:32:49 -3330.896665 0.0075 MDMin: 28 10:32:50 -3330.896755 0.0047 MDMin: 29 10:32:52 -3330.896879 0.0044 MDMin: 30 10:32:53 -3330.897029 0.0042 MDMin: 31 10:32:53 -3330.897210 0.0075 MDMin: 32 10:32:54 -3330.897383 0.0199 MDMin: 33 10:32:55 -3330.897484 0.0239 MDMin: 34 10:32:56 -3330.897514 0.0062 MDMin: 35 10:32:57 -3330.897574 0.0034 MDMin: 36 10:32:58 -3330.897657 0.0036 MDMin: 37 10:32:58 -3330.897750 0.0061 MDMin: 38 10:33:00 -3330.897856 0.0127 MDMin: 39 10:33:01 -3330.897932 0.0199 MDMin: 40 10:33:02 -3330.897963 0.0038 MDMin: 41 10:33:02 -3330.898006 0.0027 MDMin: 42 10:33:03 -3330.898067 0.0037 MDMin: 43 10:33:04 -3330.898136 0.0072 MDMin: 44 10:33:05 -3330.898211 0.0160 MDMin: 45 10:33:07 -3330.898255 0.0175 MDMin: 46 10:33:08 -3330.898276 0.0018 MDMin: 47 10:33:09 -3330.898311 0.0018 MDMin: 48 10:33:10 -3330.898355 0.0017 MDMin: 49 10:33:12 -3330.898414 0.0019 MDMin: 50 10:33:14 -3330.898478 0.0049 MDMin: 51 10:33:15 -3330.898547 0.0161 MDMin: 52 10:33:16 -3330.898579 0.0180 MDMin: 53 10:33:18 -3330.898586 0.0095 MDMin: 54 10:33:18 -3330.898605 0.0028 MDMin: 55 10:33:19 -3330.898629 0.0020 MDMin: 56 10:33:21 -3330.898661 0.0028 MDMin: 57 10:33:22 -3330.898698 0.0052 MDMin: 58 10:33:23 -3330.898735 0.0102 MDMin: 59 10:33:23 -3330.898758 0.0085 MDMin: 60 10:33:24 -3330.898771 0.0014 MDMin: 61 10:33:25 -3330.898790 0.0012 MDMin: 62 10:33:26 -3330.898815 0.0011 MDMin: 63 10:33:27 -3330.898846 0.0022 MDMin: 64 10:33:27 -3330.898879 0.0067 MDMin: 65 10:33:28 -3330.898906 0.0145 MDMin: 66 10:33:29 -3330.898913 0.0017 MDMin: 67 10:33:30 -3330.898926 0.0016 MDMin: 68 10:33:31 -3330.898944 0.0022 MDMin: 69 10:33:33 -3330.898965 0.0043 MDMin: 70 10:33:34 -3330.898986 0.0084 MDMin: 71 10:33:35 -3330.898998 0.0059 MDMin: 72 10:33:36 -3330.899005 0.0012 MDMin: 73 10:33:37 -3330.899016 0.0010 Optimization terminated successfully. Current function value: 3330.895980 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4616697978640332 Migration Energy: 0.8013987358845043 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7949092673682117, 1.4655559724174054] [6, 0.7994266895293549, 1.4630320558744643] [7, 0.8013987358845043, 1.4616697978640332] [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: [0.7949092673682117, 0.7994266895293549] Fitting Results: (array([ 0.80563194, -1.34033405]), 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: [0.7994266895293549, 0.8013987358845043] Fitting Results: (array([ 0.80475277, -1.15043284]), 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: [0.7949092673682117, 0.7994266895293549, 0.8013987358845043] Fitting Results: (array([ 0.80523781, -1.28521256]), array([2.998004e-08]), 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: [1.4655559724174054, 1.4630320558744643] Fitting Results: (array([1.45956514, 0.74885436]), 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: [1.4630320558744643, 1.4616697978640332] Fitting Results: (array([1.45935289, 0.79470056]), 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: [1.4655559724174054, 1.4630320558744643, 1.4616697978640332] Fitting Results: (array([1.45946999, 0.76216186]), array([1.74736449e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8047527674806639, 0.00048504147619465865] Vacancy Formation Energy: [1.4593528866021974, 0.00011709936122294984] 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" 0.8047527674806639 "source-unit" "eV" "source-std-uncert-value" 0.00048504147619465865 } "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" 2.906125765526667 "source-unit" "angstrom" } "host-b" { "source-value" 2.906125765526667 "source-unit" "angstrom" } "host-c" { "source-value" 4.745683502596989 "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" [ "Ti" ] } } { "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" 1.4593528866021974 "source-unit" "eV" "source-std-uncert-value" 0.00011709936122294984 } "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" 2.906125765526667 "source-unit" "angstrom" } "host-b" { "source-value" 2.906125765526667 "source-unit" "angstrom" } "host-c" { "source-value" 4.745683502596989 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.731851238053077 "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" 2.906125765526667 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.906125765526667 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.745683502596989 "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" [ "Ti" ] } } ]