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: Al EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 fcc [4.0499994456768045] 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 16:40:28 -855.075711 0.8355 MDMin: 1 16:40:28 -855.134074 0.7401 MDMin: 2 16:40:28 -855.260265 0.4861 MDMin: 3 16:40:28 -855.363673 0.1948 MDMin: 4 16:40:29 -855.415610 0.0750 MDMin: 5 16:40:29 -855.433904 0.0432 MDMin: 6 16:40:29 -855.436811 0.0475 MDMin: 7 16:40:29 -855.437995 0.0399 MDMin: 8 16:40:30 -855.440036 0.0291 MDMin: 9 16:40:30 -855.441425 0.0246 MDMin: 10 16:40:30 -855.442725 0.0205 MDMin: 11 16:40:31 -855.443968 0.0165 MDMin: 12 16:40:31 -855.444974 0.0121 MDMin: 13 16:40:32 -855.445388 0.0202 MDMin: 14 16:40:33 -855.445728 0.0106 MDMin: 15 16:40:33 -855.445970 0.0086 MDMin: 16 16:40:34 -855.446150 0.0079 MDMin: 17 16:40:34 -855.446322 0.0086 MDMin: 18 16:40:35 -855.446460 0.0119 MDMin: 19 16:40:35 -855.446523 0.0064 MDMin: 20 16:40:36 -855.446572 0.0054 MDMin: 21 16:40:36 -855.446634 0.0049 MDMin: 22 16:40:37 -855.446697 0.0046 MDMin: 23 16:40:37 -855.446769 0.0045 MDMin: 24 16:40:37 -855.446807 0.0046 MDMin: 25 16:40:38 -855.446821 0.0034 MDMin: 26 16:40:38 -855.446845 0.0032 MDMin: 27 16:40:39 -855.446873 0.0029 MDMin: 28 16:40:39 -855.446909 0.0027 MDMin: 29 16:40:40 -855.446933 0.0031 MDMin: 30 16:40:40 -855.446944 0.0021 MDMin: 31 16:40:41 -855.446954 0.0020 MDMin: 32 16:40:41 -855.446966 0.0021 MDMin: 33 16:40:41 -855.446978 0.0019 MDMin: 34 16:40:42 -855.446994 0.0018 MDMin: 35 16:40:42 -855.447005 0.0017 MDMin: 36 16:40:43 -855.447009 0.0015 MDMin: 37 16:40:43 -855.447015 0.0015 MDMin: 38 16:40:44 -855.447021 0.0014 MDMin: 39 16:40:45 -855.447029 0.0014 MDMin: 40 16:40:45 -855.447036 0.0017 MDMin: 41 16:40:46 -855.447042 0.0017 MDMin: 42 16:40:47 -855.447045 0.0011 MDMin: 43 16:40:47 -855.447048 0.0011 MDMin: 44 16:40:48 -855.447051 0.0010 MDMin: 45 16:40:48 -855.447055 0.0011 MDMin: 46 16:40:49 -855.447057 0.0011 MDMin: 47 16:40:50 -855.447061 0.0008 Optimization terminated successfully. Current function value: 855.443406 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7096727270279644 Migration Energy: 0.6469288092613397 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:53 -1674.914580 0.8365 MDMin: 1 16:40:54 -1674.973066 0.7410 MDMin: 2 16:40:54 -1675.099522 0.4866 MDMin: 3 16:40:56 -1675.203187 0.1952 MDMin: 4 16:40:57 -1675.255378 0.0750 MDMin: 5 16:40:58 -1675.274014 0.0442 MDMin: 6 16:40:59 -1675.276977 0.0485 MDMin: 7 16:41:00 -1675.278258 0.0408 MDMin: 8 16:41:00 -1675.280478 0.0290 MDMin: 9 16:41:01 -1675.281974 0.0247 MDMin: 10 16:41:02 -1675.283386 0.0206 MDMin: 11 16:41:02 -1675.284768 0.0167 MDMin: 12 16:41:03 -1675.285971 0.0124 MDMin: 13 16:41:04 -1675.286636 0.0226 MDMin: 14 16:41:04 -1675.287099 0.0101 MDMin: 15 16:41:05 -1675.287350 0.0087 MDMin: 16 16:41:06 -1675.287599 0.0092 MDMin: 17 16:41:06 -1675.287819 0.0119 MDMin: 18 16:41:07 -1675.287968 0.0095 MDMin: 19 16:41:07 -1675.288060 0.0061 MDMin: 20 16:41:08 -1675.288166 0.0056 MDMin: 21 16:41:09 -1675.288291 0.0052 MDMin: 22 16:41:10 -1675.288431 0.0052 MDMin: 23 16:41:11 -1675.288525 0.0054 MDMin: 24 16:41:12 -1675.288570 0.0040 MDMin: 25 16:41:13 -1675.288625 0.0038 MDMin: 26 16:41:14 -1675.288691 0.0035 MDMin: 27 16:41:14 -1675.288763 0.0033 MDMin: 28 16:41:14 -1675.288837 0.0034 MDMin: 29 16:41:14 -1675.288869 0.0030 MDMin: 30 16:41:14 -1675.288885 0.0025 MDMin: 31 16:41:15 -1675.288911 0.0025 MDMin: 32 16:41:15 -1675.288941 0.0022 MDMin: 33 16:41:16 -1675.288980 0.0022 MDMin: 34 16:41:16 -1675.289014 0.0020 MDMin: 35 16:41:17 -1675.289039 0.0022 MDMin: 36 16:41:17 -1675.289044 0.0018 MDMin: 37 16:41:18 -1675.289053 0.0017 MDMin: 38 16:41:19 -1675.289067 0.0017 MDMin: 39 16:41:20 -1675.289080 0.0016 MDMin: 40 16:41:21 -1675.289096 0.0015 MDMin: 41 16:41:21 -1675.289106 0.0014 MDMin: 42 16:41:22 -1675.289113 0.0013 MDMin: 43 16:41:22 -1675.289118 0.0013 MDMin: 44 16:41:23 -1675.289127 0.0013 MDMin: 45 16:41:24 -1675.289136 0.0013 MDMin: 46 16:41:24 -1675.289144 0.0014 MDMin: 47 16:41:25 -1675.289151 0.0010 MDMin: 48 16:41:26 -1675.289153 0.0011 MDMin: 49 16:41:26 -1675.289157 0.0010 MDMin: 50 16:41:27 -1675.289162 0.0011 MDMin: 51 16:41:28 -1675.289167 0.0012 MDMin: 52 16:41:29 -1675.289173 0.0008 Optimization terminated successfully. Current function value: 1675.285511 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7088211756581586 Migration Energy: 0.6456824723677528 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:41:32 -2897.954658 0.8361 MDMin: 1 16:41:33 -2898.013133 0.7406 MDMin: 2 16:41:34 -2898.139535 0.4861 MDMin: 3 16:41:35 -2898.243124 0.1949 MDMin: 4 16:41:36 -2898.295297 0.0750 MDMin: 5 16:41:37 -2898.314003 0.0444 MDMin: 6 16:41:37 -2898.316974 0.0491 MDMin: 7 16:41:38 -2898.318292 0.0413 MDMin: 8 16:41:39 -2898.320576 0.0290 MDMin: 9 16:41:40 -2898.322111 0.0247 MDMin: 10 16:41:41 -2898.323567 0.0206 MDMin: 11 16:41:42 -2898.325004 0.0168 MDMin: 12 16:41:43 -2898.326280 0.0125 MDMin: 13 16:41:44 -2898.327039 0.0235 MDMin: 14 16:41:45 -2898.327540 0.0123 MDMin: 15 16:41:46 -2898.327779 0.0089 MDMin: 16 16:41:47 -2898.328033 0.0090 MDMin: 17 16:41:48 -2898.328279 0.0109 MDMin: 18 16:41:48 -2898.328485 0.0118 MDMin: 19 16:41:49 -2898.328611 0.0068 MDMin: 20 16:41:50 -2898.328729 0.0061 MDMin: 21 16:41:51 -2898.328875 0.0058 MDMin: 22 16:41:52 -2898.329023 0.0056 MDMin: 23 16:41:53 -2898.329156 0.0055 MDMin: 24 16:41:54 -2898.329240 0.0049 MDMin: 25 16:41:55 -2898.329303 0.0044 MDMin: 26 16:41:56 -2898.329379 0.0041 MDMin: 27 16:41:57 -2898.329470 0.0039 MDMin: 28 16:41:58 -2898.329559 0.0037 MDMin: 29 16:41:58 -2898.329631 0.0039 MDMin: 30 16:41:58 -2898.329664 0.0031 MDMin: 31 16:41:59 -2898.329704 0.0029 MDMin: 32 16:41:59 -2898.329756 0.0027 MDMin: 33 16:41:59 -2898.329813 0.0026 MDMin: 34 16:42:00 -2898.329870 0.0027 MDMin: 35 16:42:00 -2898.329901 0.0025 MDMin: 36 16:42:01 -2898.329917 0.0020 MDMin: 37 16:42:02 -2898.329939 0.0019 MDMin: 38 16:42:02 -2898.329971 0.0018 MDMin: 39 16:42:03 -2898.330006 0.0018 MDMin: 40 16:42:04 -2898.330045 0.0020 MDMin: 41 16:42:05 -2898.330083 0.0029 MDMin: 42 16:42:06 -2898.330106 0.0027 MDMin: 43 16:42:06 -2898.330109 0.0021 MDMin: 44 16:42:07 -2898.330117 0.0013 MDMin: 45 16:42:09 -2898.330126 0.0013 MDMin: 46 16:42:09 -2898.330139 0.0013 MDMin: 47 16:42:10 -2898.330153 0.0014 MDMin: 48 16:42:11 -2898.330171 0.0017 MDMin: 49 16:42:12 -2898.330182 0.0032 MDMin: 50 16:42:13 -2898.330186 0.0012 MDMin: 51 16:42:13 -2898.330192 0.0009 Optimization terminated successfully. Current function value: 2898.326527 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7084797879401776 Migration Energy: 0.6450176813400503 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6469288092613397, 0.7096727270279644] [5, 0.6456824723677528, 0.7088211756581586] [6, 0.6450176813400503, 0.7084797879401776] [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: [0.6469288092613397, 0.6456824723677528] Fitting Results: (array([0.64437484, 0.16345402]), 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: [0.6456824723677528, 0.6450176813400503] Fitting Results: (array([0.64410451, 0.19724569]), 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: [0.6469288092613397, 0.6456824723677528, 0.6450176813400503] Fitting Results: (array([0.64425594, 0.17204717]), array([3.96087798e-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: [0.7096727270279644, 0.7088211756581586] Fitting Results: (array([0.70792774, 0.11167887]), 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: [0.7088211756581586, 0.7084797879401776] Fitting Results: (array([0.70801085, 0.10129086]), 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: [0.7096727270279644, 0.7088211756581586, 0.7084797879401776] Fitting Results: (array([0.70796429, 0.10903722]), array([3.74314443e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.644104506851448, 0.00015143777371984246] Vacancy Formation Energy: [0.708010848767127, 4.655397584996113e-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" 0.644104506851448 "source-unit" "eV" "source-std-uncert-value" 0.00015143777371984246 } "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" 4.0499994456768045 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499994456768045 "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" [ "Al" ] } } { "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" 0.708010848767127 "source-unit" "eV" "source-std-uncert-value" 4.655397584996113e-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" 4.0499994456768045 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499994456768045 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.440000114370594 "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" 4.0499994456768045 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0499994456768045 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0499994456768045 "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" [ "Al" ] } } ]