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 EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 hcp [2.952747340355191, 4.680808044996087] 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 10:25:25 -1204.436501 1.3739 MDMin: 1 10:25:25 -1204.582246 1.1325 MDMin: 2 10:25:26 -1204.836638 0.4951 MDMin: 3 10:25:26 -1204.954679 0.1294 MDMin: 4 10:25:26 -1204.975086 0.1647 MDMin: 5 10:25:27 -1204.980889 0.0526 MDMin: 6 10:25:28 -1204.985286 0.0368 MDMin: 7 10:25:28 -1204.988971 0.0466 MDMin: 8 10:25:29 -1204.991273 0.1610 MDMin: 9 10:25:29 -1204.991833 0.0521 MDMin: 10 10:25:30 -1204.992384 0.0405 MDMin: 11 10:25:30 -1204.992928 0.0512 MDMin: 12 10:25:31 -1204.993341 0.0528 MDMin: 13 10:25:31 -1204.993598 0.0246 MDMin: 14 10:25:32 -1204.993870 0.0203 MDMin: 15 10:25:33 -1204.994185 0.0219 MDMin: 16 10:25:33 -1204.994478 0.0332 MDMin: 17 10:25:34 -1204.994661 0.0224 MDMin: 18 10:25:34 -1204.994795 0.0104 MDMin: 19 10:25:35 -1204.994966 0.0095 MDMin: 20 10:25:35 -1204.995165 0.0140 MDMin: 21 10:25:36 -1204.995337 0.0203 MDMin: 22 10:25:37 -1204.995424 0.0097 MDMin: 23 10:25:38 -1204.995508 0.0061 MDMin: 24 10:25:38 -1204.995618 0.0064 MDMin: 25 10:25:39 -1204.995743 0.0097 MDMin: 26 10:25:40 -1204.995841 0.0150 MDMin: 27 10:25:41 -1204.995887 0.0047 MDMin: 28 10:25:41 -1204.995945 0.0037 MDMin: 29 10:25:42 -1204.996020 0.0044 MDMin: 30 10:25:43 -1204.996097 0.0073 MDMin: 31 10:25:43 -1204.996141 0.0070 MDMin: 32 10:25:44 -1204.996165 0.0027 MDMin: 33 10:25:45 -1204.996207 0.0027 MDMin: 34 10:25:45 -1204.996264 0.0031 MDMin: 35 10:25:46 -1204.996329 0.0061 MDMin: 36 10:25:47 -1204.996368 0.0095 MDMin: 37 10:25:48 -1204.996378 0.0033 MDMin: 38 10:25:48 -1204.996405 0.0031 MDMin: 39 10:25:49 -1204.996435 0.0038 MDMin: 40 10:25:50 -1204.996462 0.0042 MDMin: 41 10:25:51 -1204.996480 0.0031 MDMin: 42 10:25:52 -1204.996498 0.0024 MDMin: 43 10:25:53 -1204.996520 0.0025 MDMin: 44 10:25:54 -1204.996542 0.0031 MDMin: 45 10:25:54 -1204.996560 0.0034 MDMin: 46 10:25:55 -1204.996572 0.0021 MDMin: 47 10:25:55 -1204.996586 0.0017 MDMin: 48 10:25:56 -1204.996604 0.0021 MDMin: 49 10:25:57 -1204.996620 0.0029 MDMin: 50 10:25:58 -1204.996632 0.0024 MDMin: 51 10:25:59 -1204.996640 0.0014 MDMin: 52 10:26:00 -1204.996652 0.0014 MDMin: 53 10:26:02 -1204.996665 0.0018 MDMin: 54 10:26:03 -1204.996678 0.0025 MDMin: 55 10:26:03 -1204.996685 0.0017 MDMin: 56 10:26:04 -1204.996692 0.0011 MDMin: 57 10:26:05 -1204.996700 0.0011 MDMin: 58 10:26:06 -1204.996711 0.0015 MDMin: 59 10:26:06 -1204.996720 0.0022 MDMin: 60 10:26:07 -1204.996725 0.0012 MDMin: 61 10:26:08 -1204.996730 0.0009 Optimization terminated successfully. Current function value: 1204.993023 Iterations: 15 Function evaluations: 30 Formation Energy: 1.835101232264833 Migration Energy: 0.8247057888358995 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:26:13 -2087.137514 1.3749 MDMin: 1 10:26:14 -2087.283476 1.1332 MDMin: 2 10:26:15 -2087.538176 0.4950 MDMin: 3 10:26:17 -2087.655826 0.1225 MDMin: 4 10:26:18 -2087.675890 0.1609 MDMin: 5 10:26:19 -2087.681474 0.0502 MDMin: 6 10:26:20 -2087.685729 0.0338 MDMin: 7 10:26:21 -2087.689358 0.0446 MDMin: 8 10:26:22 -2087.691703 0.1613 MDMin: 9 10:26:23 -2087.692280 0.0525 MDMin: 10 10:26:24 -2087.692864 0.0407 MDMin: 11 10:26:25 -2087.693462 0.0516 MDMin: 12 10:26:26 -2087.693933 0.0551 MDMin: 13 10:26:27 -2087.694223 0.0276 MDMin: 14 10:26:28 -2087.694521 0.0211 MDMin: 15 10:26:29 -2087.694871 0.0227 MDMin: 16 10:26:30 -2087.695207 0.0342 MDMin: 17 10:26:31 -2087.695426 0.0267 MDMin: 18 10:26:32 -2087.695577 0.0114 MDMin: 19 10:26:33 -2087.695767 0.0096 MDMin: 20 10:26:34 -2087.695993 0.0146 MDMin: 21 10:26:35 -2087.696194 0.0222 MDMin: 22 10:26:35 -2087.696297 0.0120 MDMin: 23 10:26:36 -2087.696386 0.0063 MDMin: 24 10:26:37 -2087.696506 0.0062 MDMin: 25 10:26:37 -2087.696648 0.0097 MDMin: 26 10:26:38 -2087.696769 0.0171 MDMin: 27 10:26:39 -2087.696824 0.0064 MDMin: 28 10:26:39 -2087.696882 0.0042 MDMin: 29 10:26:40 -2087.696960 0.0047 MDMin: 30 10:26:41 -2087.697047 0.0075 MDMin: 31 10:26:43 -2087.697110 0.0086 MDMin: 32 10:26:44 -2087.697138 0.0029 MDMin: 33 10:26:44 -2087.697182 0.0028 MDMin: 34 10:26:45 -2087.697241 0.0035 MDMin: 35 10:26:46 -2087.697306 0.0067 MDMin: 36 10:26:47 -2087.697343 0.0076 MDMin: 37 10:26:48 -2087.697357 0.0020 MDMin: 38 10:26:49 -2087.697389 0.0021 MDMin: 39 10:26:50 -2087.697433 0.0024 MDMin: 40 10:26:51 -2087.697483 0.0051 MDMin: 41 10:26:53 -2087.697514 0.0080 MDMin: 42 10:26:53 -2087.697522 0.0025 MDMin: 43 10:26:54 -2087.697544 0.0024 MDMin: 44 10:26:54 -2087.697570 0.0032 MDMin: 45 10:26:54 -2087.697593 0.0041 MDMin: 46 10:26:55 -2087.697608 0.0026 MDMin: 47 10:26:55 -2087.697623 0.0019 MDMin: 48 10:26:56 -2087.697642 0.0020 MDMin: 49 10:26:57 -2087.697663 0.0026 MDMin: 50 10:26:58 -2087.697679 0.0032 MDMin: 51 10:26:58 -2087.697690 0.0017 MDMin: 52 10:26:58 -2087.697702 0.0014 MDMin: 53 10:26:58 -2087.697718 0.0017 MDMin: 54 10:26:59 -2087.697735 0.0024 MDMin: 55 10:26:59 -2087.697747 0.0023 MDMin: 56 10:27:00 -2087.697755 0.0012 MDMin: 57 10:27:01 -2087.697765 0.0011 MDMin: 58 10:27:02 -2087.697779 0.0013 MDMin: 59 10:27:03 -2087.697793 0.0021 MDMin: 60 10:27:04 -2087.697802 0.0019 MDMin: 61 10:27:05 -2087.697807 0.0009 Optimization terminated successfully. Current function value: 2087.694096 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8346811382693886 Migration Energy: 0.8261207676100639 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:27:11 -3319.040062 1.3752 MDMin: 1 10:27:11 -3319.186098 1.1333 MDMin: 2 10:27:12 -3319.440906 0.4949 MDMin: 3 10:27:13 -3319.558549 0.1219 MDMin: 4 10:27:14 -3319.578449 0.1611 MDMin: 5 10:27:15 -3319.583898 0.0525 MDMin: 6 10:27:16 -3319.588100 0.0336 MDMin: 7 10:27:16 -3319.591621 0.0452 MDMin: 8 10:27:18 -3319.593917 0.1448 MDMin: 9 10:27:19 -3319.594570 0.0596 MDMin: 10 10:27:19 -3319.595064 0.0357 MDMin: 11 10:27:20 -3319.595633 0.0415 MDMin: 12 10:27:21 -3319.596178 0.0524 MDMin: 13 10:27:21 -3319.596540 0.0431 MDMin: 14 10:27:22 -3319.596799 0.0208 MDMin: 15 10:27:23 -3319.597118 0.0172 MDMin: 16 10:27:24 -3319.597489 0.0266 MDMin: 17 10:27:25 -3319.597808 0.0365 MDMin: 18 10:27:26 -3319.597981 0.0187 MDMin: 19 10:27:27 -3319.598144 0.0095 MDMin: 20 10:27:27 -3319.598354 0.0114 MDMin: 21 10:27:29 -3319.598586 0.0172 MDMin: 22 10:27:29 -3319.598763 0.0228 MDMin: 23 10:27:30 -3319.598850 0.0072 MDMin: 24 10:27:31 -3319.598963 0.0056 MDMin: 25 10:27:32 -3319.599111 0.0077 MDMin: 26 10:27:33 -3319.599265 0.0149 MDMin: 27 10:27:33 -3319.599359 0.0151 MDMin: 28 10:27:35 -3319.599403 0.0039 MDMin: 29 10:27:36 -3319.599479 0.0035 MDMin: 30 10:27:36 -3319.599583 0.0033 MDMin: 31 10:27:37 -3319.599703 0.0067 MDMin: 32 10:27:38 -3319.599791 0.0172 MDMin: 33 10:27:38 -3319.599807 0.0050 MDMin: 34 10:27:39 -3319.599853 0.0057 MDMin: 35 10:27:39 -3319.599893 0.0054 MDMin: 36 10:27:40 -3319.599927 0.0042 MDMin: 37 10:27:41 -3319.599961 0.0039 MDMin: 38 10:27:42 -3319.599997 0.0041 MDMin: 39 10:27:43 -3319.600031 0.0044 MDMin: 40 10:27:44 -3319.600058 0.0036 MDMin: 41 10:27:44 -3319.600084 0.0030 MDMin: 42 10:27:45 -3319.600111 0.0029 MDMin: 43 10:27:45 -3319.600138 0.0033 MDMin: 44 10:27:46 -3319.600163 0.0032 MDMin: 45 10:27:47 -3319.600183 0.0026 MDMin: 46 10:27:47 -3319.600203 0.0022 MDMin: 47 10:27:48 -3319.600225 0.0023 MDMin: 48 10:27:49 -3319.600246 0.0026 MDMin: 49 10:27:49 -3319.600264 0.0025 MDMin: 50 10:27:50 -3319.600279 0.0019 MDMin: 51 10:27:51 -3319.600296 0.0017 MDMin: 52 10:27:52 -3319.600313 0.0020 MDMin: 53 10:27:53 -3319.600331 0.0022 MDMin: 54 10:27:54 -3319.600344 0.0019 MDMin: 55 10:27:55 -3319.600356 0.0015 MDMin: 56 10:27:56 -3319.600370 0.0015 MDMin: 57 10:27:56 -3319.600384 0.0016 MDMin: 58 10:27:57 -3319.600398 0.0018 MDMin: 59 10:27:58 -3319.600408 0.0015 MDMin: 60 10:27:59 -3319.600419 0.0012 MDMin: 61 10:27:59 -3319.600430 0.0014 MDMin: 62 10:28:00 -3319.600442 0.0014 MDMin: 63 10:28:01 -3319.600453 0.0015 MDMin: 64 10:28:01 -3319.600461 0.0012 MDMin: 65 10:28:02 -3319.600469 0.0013 MDMin: 66 10:28:03 -3319.600479 0.0013 MDMin: 67 10:28:03 -3319.600489 0.0014 MDMin: 68 10:28:04 -3319.600498 0.0013 MDMin: 69 10:28:05 -3319.600505 0.0012 MDMin: 70 10:28:06 -3319.600512 0.0012 MDMin: 71 10:28:06 -3319.600520 0.0013 MDMin: 72 10:28:07 -3319.600528 0.0014 MDMin: 73 10:28:08 -3319.600535 0.0010 MDMin: 74 10:28:09 -3319.600541 0.0012 MDMin: 75 10:28:09 -3319.600547 0.0011 MDMin: 76 10:28:10 -3319.600554 0.0013 MDMin: 77 10:28:10 -3319.600561 0.0013 MDMin: 78 10:28:11 -3319.600566 0.0009 Optimization terminated successfully. Current function value: 3319.596851 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8344907657278782 Migration Energy: 0.826442396274615 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8247057888358995, 1.835101232264833] [6, 0.8261207676100639, 1.8346811382693886] [7, 0.826442396274615, 1.8344907657278782] [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: [0.8247057888358995, 0.8261207676100639] Fitting Results: (array([ 0.82806442, -0.41982887]), 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: [0.8261207676100639, 0.826442396274615] Fitting Results: (array([ 0.82698942, -0.18762854]), 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: [0.8247057888358995, 0.8261207676100639, 0.826442396274615] Fitting Results: (array([ 0.8275825 , -0.35242947]), array([4.48231526e-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: [1.835101232264833, 1.8346811382693886] Fitting Results: (array([1.83410409, 0.12464327]), 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: [1.8346811382693886, 1.8344907657278782] Fitting Results: (array([1.83416698, 0.11105764]), 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: [1.835101232264833, 1.8346811382693886, 1.8344907657278782] Fitting Results: (array([1.83413228, 0.12069985]), array([1.53439167e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.826989418255269, 0.0005930809473155829] Vacancy Formation Energy: [1.8341669825076712, 3.470011306072607e-05] 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" 0.826989418255269 "source-unit" "eV" "source-std-uncert-value" 0.0005930809473155829 } "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" 2.952747340355191 "source-unit" "angstrom" } "host-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-c" { "source-value" 4.680808044996087 "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" 1.8341669825076712 "source-unit" "eV" "source-std-uncert-value" 3.470011306072607e-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" 2.952747340355191 "source-unit" "angstrom" } "host-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "host-c" { "source-value" 4.680808044996087 "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" -9.700022728061171 "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" 2.952747340355191 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.952747340355191 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.680808044996087 "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" ] } } ]