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_Zhakhovsky_2009_Al__MO_519613893196_000 fcc [4.031999975442886] 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 16:35:51 -855.213234 1.1466 MDMin: 1 16:35:52 -855.312058 0.9585 MDMin: 2 16:35:53 -855.494812 0.5000 MDMin: 3 16:35:54 -855.595943 0.1220 MDMin: 4 16:35:54 -855.630239 0.0956 MDMin: 5 16:35:56 -855.640354 0.0730 MDMin: 6 16:35:57 -855.646294 0.0314 MDMin: 7 16:35:59 -855.649193 0.0261 MDMin: 8 16:36:01 -855.652054 0.0216 MDMin: 9 16:36:02 -855.654612 0.0304 MDMin: 10 16:36:03 -855.656372 0.0563 MDMin: 11 16:36:04 -855.656843 0.0211 MDMin: 12 16:36:04 -855.657333 0.0139 MDMin: 13 16:36:06 -855.657869 0.0149 MDMin: 14 16:36:07 -855.658400 0.0196 MDMin: 15 16:36:08 -855.658799 0.0245 MDMin: 16 16:36:09 -855.659028 0.0122 MDMin: 17 16:36:10 -855.659243 0.0087 MDMin: 18 16:36:12 -855.659498 0.0082 MDMin: 19 16:36:13 -855.659779 0.0089 MDMin: 20 16:36:14 -855.660042 0.0123 MDMin: 21 16:36:15 -855.660201 0.0129 MDMin: 22 16:36:16 -855.660285 0.0062 MDMin: 23 16:36:17 -855.660396 0.0056 MDMin: 24 16:36:18 -855.660532 0.0053 MDMin: 25 16:36:19 -855.660680 0.0049 MDMin: 26 16:36:20 -855.660818 0.0064 MDMin: 27 16:36:22 -855.660915 0.0095 MDMin: 28 16:36:23 -855.660934 0.0042 MDMin: 29 16:36:24 -855.660974 0.0037 MDMin: 30 16:36:25 -855.661019 0.0034 MDMin: 31 16:36:26 -855.661069 0.0033 MDMin: 32 16:36:27 -855.661116 0.0032 MDMin: 33 16:36:28 -855.661156 0.0045 MDMin: 34 16:36:29 -855.661174 0.0025 MDMin: 35 16:36:30 -855.661192 0.0023 MDMin: 36 16:36:30 -855.661213 0.0021 MDMin: 37 16:36:30 -855.661239 0.0020 MDMin: 38 16:36:30 -855.661262 0.0022 MDMin: 39 16:36:30 -855.661280 0.0032 MDMin: 40 16:36:31 -855.661286 0.0015 MDMin: 41 16:36:32 -855.661294 0.0014 MDMin: 42 16:36:33 -855.661305 0.0014 MDMin: 43 16:36:34 -855.661317 0.0018 MDMin: 44 16:36:35 -855.661329 0.0026 MDMin: 45 16:36:36 -855.661340 0.0038 MDMin: 46 16:36:37 -855.661349 0.0016 MDMin: 47 16:36:39 -855.661351 0.0013 MDMin: 48 16:36:40 -855.661354 0.0011 MDMin: 49 16:36:41 -855.661358 0.0012 MDMin: 50 16:36:42 -855.661362 0.0015 MDMin: 51 16:36:42 -855.661368 0.0018 MDMin: 52 16:36:43 -855.661371 0.0017 MDMin: 53 16:36:44 -855.661373 0.0007 Optimization terminated successfully. Current function value: 855.658281 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7369195941583939 Migration Energy: 0.5818314682968548 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:47 -1675.222659 1.1464 MDMin: 1 16:36:48 -1675.321475 0.9581 MDMin: 2 16:36:49 -1675.504135 0.4993 MDMin: 3 16:36:50 -1675.605180 0.1221 MDMin: 4 16:36:51 -1675.639531 0.0960 MDMin: 5 16:36:52 -1675.649782 0.0732 MDMin: 6 16:36:53 -1675.655769 0.0315 MDMin: 7 16:36:55 -1675.658671 0.0262 MDMin: 8 16:36:56 -1675.661506 0.0219 MDMin: 9 16:36:57 -1675.664008 0.0313 MDMin: 10 16:36:58 -1675.665685 0.0567 MDMin: 11 16:36:58 -1675.666129 0.0201 MDMin: 12 16:36:59 -1675.666656 0.0136 MDMin: 13 16:36:59 -1675.667236 0.0150 MDMin: 14 16:37:01 -1675.667815 0.0208 MDMin: 15 16:37:01 -1675.668255 0.0258 MDMin: 16 16:37:02 -1675.668504 0.0125 MDMin: 17 16:37:04 -1675.668747 0.0088 MDMin: 18 16:37:05 -1675.669042 0.0084 MDMin: 19 16:37:06 -1675.669376 0.0093 MDMin: 20 16:37:07 -1675.669706 0.0134 MDMin: 21 16:37:08 -1675.669936 0.0160 MDMin: 22 16:37:09 -1675.670058 0.0069 MDMin: 23 16:37:10 -1675.670201 0.0061 MDMin: 24 16:37:11 -1675.670380 0.0059 MDMin: 25 16:37:12 -1675.670581 0.0056 MDMin: 26 16:37:13 -1675.670777 0.0087 MDMin: 27 16:37:14 -1675.670926 0.0114 MDMin: 28 16:37:15 -1675.670980 0.0043 MDMin: 29 16:37:16 -1675.671057 0.0041 MDMin: 30 16:37:17 -1675.671155 0.0039 MDMin: 31 16:37:18 -1675.671263 0.0037 MDMin: 32 16:37:20 -1675.671389 0.0034 MDMin: 33 16:37:21 -1675.671510 0.0036 MDMin: 34 16:37:21 -1675.671596 0.0062 MDMin: 35 16:37:22 -1675.671610 0.0035 MDMin: 36 16:37:23 -1675.671639 0.0027 MDMin: 37 16:37:24 -1675.671670 0.0025 MDMin: 38 16:37:25 -1675.671704 0.0024 MDMin: 39 16:37:26 -1675.671743 0.0023 MDMin: 40 16:37:27 -1675.671783 0.0023 MDMin: 41 16:37:29 -1675.671810 0.0025 MDMin: 42 16:37:30 -1675.671825 0.0018 MDMin: 43 16:37:31 -1675.671842 0.0017 MDMin: 44 16:37:32 -1675.671860 0.0017 MDMin: 45 16:37:33 -1675.671883 0.0021 MDMin: 46 16:37:34 -1675.671903 0.0035 MDMin: 47 16:37:35 -1675.671916 0.0035 MDMin: 48 16:37:35 -1675.671923 0.0014 MDMin: 49 16:37:37 -1675.671931 0.0013 MDMin: 50 16:37:39 -1675.671943 0.0013 MDMin: 51 16:37:40 -1675.671956 0.0016 MDMin: 52 16:37:41 -1675.671971 0.0022 MDMin: 53 16:37:42 -1675.671985 0.0032 MDMin: 54 16:37:43 -1675.671995 0.0030 MDMin: 55 16:37:44 -1675.672001 0.0016 MDMin: 56 16:37:46 -1675.672005 0.0011 MDMin: 57 16:37:47 -1675.672011 0.0012 MDMin: 58 16:37:49 -1675.672017 0.0015 MDMin: 59 16:37:49 -1675.672024 0.0019 MDMin: 60 16:37:50 -1675.672030 0.0018 MDMin: 61 16:37:52 -1675.672033 0.0007 Optimization terminated successfully. Current function value: 1675.668930 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7364575436017731 Migration Energy: 0.5810407064780065 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:57 -2898.515385 1.1468 MDMin: 1 16:37:58 -2898.614266 0.9583 MDMin: 2 16:37:59 -2898.797004 0.4993 MDMin: 3 16:38:00 -2898.898002 0.1221 MDMin: 4 16:38:00 -2898.932298 0.0961 MDMin: 5 16:38:01 -2898.942532 0.0731 MDMin: 6 16:38:02 -2898.948510 0.0316 MDMin: 7 16:38:03 -2898.951414 0.0263 MDMin: 8 16:38:04 -2898.954252 0.0219 MDMin: 9 16:38:05 -2898.956753 0.0312 MDMin: 10 16:38:06 -2898.958417 0.0568 MDMin: 11 16:38:07 -2898.958843 0.0199 MDMin: 12 16:38:07 -2898.959366 0.0136 MDMin: 13 16:38:08 -2898.959937 0.0149 MDMin: 14 16:38:09 -2898.960506 0.0208 MDMin: 15 16:38:10 -2898.960935 0.0255 MDMin: 16 16:38:11 -2898.961175 0.0122 MDMin: 17 16:38:12 -2898.961412 0.0087 MDMin: 18 16:38:13 -2898.961700 0.0083 MDMin: 19 16:38:13 -2898.962030 0.0090 MDMin: 20 16:38:14 -2898.962358 0.0132 MDMin: 21 16:38:15 -2898.962591 0.0157 MDMin: 22 16:38:16 -2898.962717 0.0068 MDMin: 23 16:38:16 -2898.962861 0.0060 MDMin: 24 16:38:17 -2898.963042 0.0058 MDMin: 25 16:38:18 -2898.963249 0.0055 MDMin: 26 16:38:18 -2898.963454 0.0085 MDMin: 27 16:38:19 -2898.963620 0.0111 MDMin: 28 16:38:20 -2898.963689 0.0046 MDMin: 29 16:38:21 -2898.963773 0.0042 MDMin: 30 16:38:22 -2898.963880 0.0040 MDMin: 31 16:38:22 -2898.964000 0.0039 MDMin: 32 16:38:23 -2898.964138 0.0042 MDMin: 33 16:38:24 -2898.964258 0.0069 MDMin: 34 16:38:25 -2898.964309 0.0042 MDMin: 35 16:38:25 -2898.964347 0.0030 MDMin: 36 16:38:26 -2898.964398 0.0029 MDMin: 37 16:38:27 -2898.964461 0.0027 MDMin: 38 16:38:27 -2898.964540 0.0026 MDMin: 39 16:38:28 -2898.964621 0.0026 MDMin: 40 16:38:28 -2898.964701 0.0036 MDMin: 41 16:38:29 -2898.964745 0.0038 MDMin: 42 16:38:30 -2898.964755 0.0024 MDMin: 43 16:38:30 -2898.964776 0.0020 MDMin: 44 16:38:31 -2898.964805 0.0020 MDMin: 45 16:38:31 -2898.964839 0.0019 MDMin: 46 16:38:32 -2898.964880 0.0019 MDMin: 47 16:38:33 -2898.964919 0.0031 MDMin: 48 16:38:33 -2898.964948 0.0046 MDMin: 49 16:38:34 -2898.964957 0.0016 MDMin: 50 16:38:35 -2898.964972 0.0015 MDMin: 51 16:38:35 -2898.964992 0.0015 MDMin: 52 16:38:36 -2898.965016 0.0016 MDMin: 53 16:38:37 -2898.965042 0.0021 MDMin: 54 16:38:37 -2898.965064 0.0046 MDMin: 55 16:38:37 -2898.965075 0.0019 MDMin: 56 16:38:38 -2898.965082 0.0012 MDMin: 57 16:38:38 -2898.965094 0.0012 MDMin: 58 16:38:39 -2898.965106 0.0013 MDMin: 59 16:38:39 -2898.965123 0.0017 MDMin: 60 16:38:40 -2898.965138 0.0022 MDMin: 61 16:38:40 -2898.965152 0.0024 MDMin: 62 16:38:40 -2898.965157 0.0012 MDMin: 63 16:38:41 -2898.965164 0.0009 Optimization terminated successfully. Current function value: 2898.962060 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7362813786576226 Migration Energy: 0.5807914384126889 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5818314682968548, 0.7369195941583939] [5, 0.5810407064780065, 0.7364575436017731] [6, 0.5807914384126889, 0.7362813786576226] [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: [0.5818314682968548, 0.5810407064780065] Fitting Results: (array([0.58021105, 0.10370647]), 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: [0.5810407064780065, 0.5807914384126889] Fitting Results: (array([0.58044904, 0.07395866]), 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: [0.5818314682968548, 0.5810407064780065, 0.5807914384126889] Fitting Results: (array([0.58031572, 0.09614166]), array([3.06960272e-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: [0.7369195941583939, 0.7364575436017731] Fitting Results: (array([0.73597277, 0.06059679]), 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: [0.7364575436017731, 0.7362813786576226] Fitting Results: (array([0.73603939, 0.05226872]), 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: [0.7369195941583939, 0.7364575436017731, 0.7362813786576226] Fitting Results: (array([0.73600207, 0.05847898]), array([2.40581013e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5804490372240657, 0.0001333151697601176] Vacancy Formation Energy: [0.7360393938442291, 3.732236533837696e-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" 0.5804490372240657 "source-unit" "eV" "source-std-uncert-value" 0.0001333151697601176 } "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" 4.031999975442886 "source-unit" "angstrom" } "host-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "host-c" { "source-value" 4.031999975442886 "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" 0.7360393938442291 "source-unit" "eV" "source-std-uncert-value" 3.732236533837696e-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" 4.031999975442886 "source-unit" "angstrom" } "host-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "host-c" { "source-value" 4.031999975442886 "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" -13.44277697674492 "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" 4.031999975442886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.031999975442886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.031999975442886 "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" ] } } ]