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_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_002 fcc [3.52401050925] 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 18:07:32 -1151.284471 2.1518 MDMin: 1 18:07:33 -1151.609073 1.4308 MDMin: 2 18:07:33 -1151.926483 0.3200 MDMin: 3 18:07:33 -1151.986810 0.3178 MDMin: 4 18:07:33 -1152.011494 0.1101 MDMin: 5 18:07:33 -1152.022219 0.0988 MDMin: 6 18:07:34 -1152.029211 0.0851 MDMin: 7 18:07:34 -1152.032002 0.1035 MDMin: 8 18:07:34 -1152.037094 0.0340 MDMin: 9 18:07:34 -1152.039249 0.0330 MDMin: 10 18:07:34 -1152.041458 0.0555 MDMin: 11 18:07:35 -1152.042687 0.0839 MDMin: 12 18:07:35 -1152.043085 0.0291 MDMin: 13 18:07:35 -1152.043868 0.0335 MDMin: 14 18:07:35 -1152.044467 0.0401 MDMin: 15 18:07:35 -1152.044815 0.0259 MDMin: 16 18:07:35 -1152.045141 0.0217 MDMin: 17 18:07:35 -1152.045491 0.0221 MDMin: 18 18:07:36 -1152.045777 0.0272 MDMin: 19 18:07:36 -1152.045960 0.0174 MDMin: 20 18:07:36 -1152.046139 0.0115 MDMin: 21 18:07:36 -1152.046337 0.0162 MDMin: 22 18:07:36 -1152.046501 0.0149 MDMin: 23 18:07:36 -1152.046605 0.0108 MDMin: 24 18:07:36 -1152.046708 0.0088 MDMin: 25 18:07:36 -1152.046826 0.0104 MDMin: 26 18:07:37 -1152.046922 0.0137 MDMin: 27 18:07:37 -1152.046980 0.0080 MDMin: 28 18:07:37 -1152.047041 0.0076 MDMin: 29 18:07:37 -1152.047113 0.0090 MDMin: 30 18:07:37 -1152.047171 0.0109 MDMin: 31 18:07:37 -1152.047205 0.0067 MDMin: 32 18:07:38 -1152.047242 0.0053 MDMin: 33 18:07:38 -1152.047287 0.0073 MDMin: 34 18:07:38 -1152.047324 0.0088 MDMin: 35 18:07:38 -1152.047344 0.0050 MDMin: 36 18:07:38 -1152.047366 0.0039 MDMin: 37 18:07:38 -1152.047394 0.0052 MDMin: 38 18:07:39 -1152.047418 0.0069 MDMin: 39 18:07:39 -1152.047430 0.0037 MDMin: 40 18:07:39 -1152.047443 0.0027 MDMin: 41 18:07:39 -1152.047460 0.0036 MDMin: 42 18:07:40 -1152.047476 0.0052 MDMin: 43 18:07:40 -1152.047484 0.0030 MDMin: 44 18:07:40 -1152.047491 0.0019 MDMin: 45 18:07:40 -1152.047501 0.0022 MDMin: 46 18:07:41 -1152.047512 0.0035 MDMin: 47 18:07:41 -1152.047519 0.0031 MDMin: 48 18:07:41 -1152.047522 0.0014 MDMin: 49 18:07:41 -1152.047529 0.0014 MDMin: 50 18:07:42 -1152.047538 0.0012 MDMin: 51 18:07:42 -1152.047549 0.0029 MDMin: 52 18:07:42 -1152.047552 0.0020 MDMin: 53 18:07:42 -1152.047554 0.0010 Optimization terminated successfully. Current function value: 1152.043101 Iterations: 15 Function evaluations: 30 Formation Energy: 1.66103615295 Migration Energy: 0.908939953692 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 18:07:47 -2256.090473 2.1524 MDMin: 1 18:07:47 -2256.415239 1.4309 MDMin: 2 18:07:47 -2256.732539 0.3199 MDMin: 3 18:07:48 -2256.792786 0.3176 MDMin: 4 18:07:48 -2256.817443 0.1103 MDMin: 5 18:07:49 -2256.828211 0.0990 MDMin: 6 18:07:49 -2256.835156 0.0863 MDMin: 7 18:07:49 -2256.837882 0.1057 MDMin: 8 18:07:50 -2256.842861 0.0339 MDMin: 9 18:07:50 -2256.844968 0.0332 MDMin: 10 18:07:50 -2256.847189 0.0557 MDMin: 11 18:07:51 -2256.848460 0.0842 MDMin: 12 18:07:51 -2256.848811 0.0273 MDMin: 13 18:07:52 -2256.849634 0.0297 MDMin: 14 18:07:52 -2256.850356 0.0416 MDMin: 15 18:07:52 -2256.850784 0.0332 MDMin: 16 18:07:53 -2256.851123 0.0207 MDMin: 17 18:07:53 -2256.851531 0.0206 MDMin: 18 18:07:53 -2256.851934 0.0310 MDMin: 19 18:07:54 -2256.852205 0.0232 MDMin: 20 18:07:54 -2256.852411 0.0129 MDMin: 21 18:07:54 -2256.852667 0.0170 MDMin: 22 18:07:55 -2256.852937 0.0182 MDMin: 23 18:07:55 -2256.853124 0.0200 MDMin: 24 18:07:56 -2256.853250 0.0112 MDMin: 25 18:07:56 -2256.853415 0.0103 MDMin: 26 18:07:56 -2256.853603 0.0180 MDMin: 27 18:07:57 -2256.853735 0.0176 MDMin: 28 18:07:57 -2256.853813 0.0076 MDMin: 29 18:07:58 -2256.853924 0.0075 MDMin: 30 18:07:58 -2256.854064 0.0121 MDMin: 31 18:07:58 -2256.854167 0.0173 MDMin: 32 18:07:58 -2256.854214 0.0053 MDMin: 33 18:07:59 -2256.854289 0.0058 MDMin: 34 18:07:59 -2256.854392 0.0077 MDMin: 35 18:08:00 -2256.854478 0.0162 MDMin: 36 18:08:00 -2256.854508 0.0041 MDMin: 37 18:08:01 -2256.854553 0.0045 MDMin: 38 18:08:01 -2256.854617 0.0050 MDMin: 39 18:08:01 -2256.854677 0.0114 MDMin: 40 18:08:02 -2256.854700 0.0046 MDMin: 41 18:08:03 -2256.854721 0.0035 MDMin: 42 18:08:03 -2256.854755 0.0030 MDMin: 43 18:08:04 -2256.854797 0.0058 MDMin: 44 18:08:04 -2256.854824 0.0078 MDMin: 45 18:08:05 -2256.854833 0.0025 MDMin: 46 18:08:05 -2256.854855 0.0026 MDMin: 47 18:08:06 -2256.854885 0.0032 MDMin: 48 18:08:06 -2256.854910 0.0080 MDMin: 49 18:08:07 -2256.854917 0.0019 MDMin: 50 18:08:07 -2256.854929 0.0019 MDMin: 51 18:08:08 -2256.854947 0.0017 MDMin: 52 18:08:08 -2256.854967 0.0038 MDMin: 53 18:08:09 -2256.854976 0.0045 MDMin: 54 18:08:09 -2256.854978 0.0020 MDMin: 55 18:08:10 -2256.854986 0.0022 MDMin: 56 18:08:10 -2256.854992 0.0021 MDMin: 57 18:08:11 -2256.854997 0.0015 MDMin: 58 18:08:11 -2256.855003 0.0015 MDMin: 59 18:08:12 -2256.855009 0.0017 MDMin: 60 18:08:12 -2256.855014 0.0018 MDMin: 61 18:08:13 -2256.855017 0.0012 MDMin: 62 18:08:13 -2256.855022 0.0011 MDMin: 63 18:08:14 -2256.855027 0.0013 MDMin: 64 18:08:14 -2256.855031 0.0015 MDMin: 65 18:08:15 -2256.855034 0.0010 Optimization terminated successfully. Current function value: 2256.850536 Iterations: 15 Function evaluations: 30 Formation Energy: 1.66075859589 Migration Energy: 0.908022096245 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:08:21 -3904.244101 2.1521 MDMin: 1 18:08:22 -3904.568818 1.4306 MDMin: 2 18:08:23 -3904.886097 0.3198 MDMin: 3 18:08:24 -3904.946295 0.3176 MDMin: 4 18:08:25 -3904.970963 0.1100 MDMin: 5 18:08:25 -3904.981724 0.0989 MDMin: 6 18:08:26 -3904.988671 0.0863 MDMin: 7 18:08:27 -3904.991375 0.1057 MDMin: 8 18:08:28 -3904.996371 0.0338 MDMin: 9 18:08:29 -3904.998467 0.0332 MDMin: 10 18:08:30 -3905.000664 0.0554 MDMin: 11 18:08:31 -3905.001901 0.0836 MDMin: 12 18:08:32 -3905.002238 0.0280 MDMin: 13 18:08:33 -3905.003043 0.0311 MDMin: 14 18:08:33 -3905.003732 0.0414 MDMin: 15 18:08:34 -3905.004147 0.0317 MDMin: 16 18:08:35 -3905.004496 0.0217 MDMin: 17 18:08:36 -3905.004904 0.0215 MDMin: 18 18:08:37 -3905.005300 0.0311 MDMin: 19 18:08:38 -3905.005574 0.0235 MDMin: 20 18:08:39 -3905.005796 0.0136 MDMin: 21 18:08:40 -3905.006062 0.0182 MDMin: 22 18:08:40 -3905.006338 0.0187 MDMin: 23 18:08:41 -3905.006535 0.0191 MDMin: 24 18:08:42 -3905.006683 0.0124 MDMin: 25 18:08:43 -3905.006867 0.0112 MDMin: 26 18:08:44 -3905.007070 0.0181 MDMin: 27 18:08:45 -3905.007221 0.0165 MDMin: 28 18:08:45 -3905.007322 0.0094 MDMin: 29 18:08:46 -3905.007453 0.0087 MDMin: 30 18:08:47 -3905.007609 0.0128 MDMin: 31 18:08:48 -3905.007729 0.0150 MDMin: 32 18:08:48 -3905.007801 0.0067 MDMin: 33 18:08:49 -3905.007895 0.0064 MDMin: 34 18:08:50 -3905.008015 0.0087 MDMin: 35 18:08:51 -3905.008114 0.0122 MDMin: 36 18:08:52 -3905.008166 0.0052 MDMin: 37 18:08:52 -3905.008233 0.0053 MDMin: 38 18:08:53 -3905.008322 0.0061 MDMin: 39 18:08:54 -3905.008402 0.0090 MDMin: 40 18:08:55 -3905.008443 0.0046 MDMin: 41 18:08:55 -3905.008488 0.0043 MDMin: 42 18:08:56 -3905.008550 0.0042 MDMin: 43 18:08:57 -3905.008614 0.0066 MDMin: 44 18:08:57 -3905.008650 0.0046 MDMin: 45 18:08:58 -3905.008677 0.0035 MDMin: 46 18:08:58 -3905.008720 0.0030 MDMin: 47 18:08:59 -3905.008773 0.0045 MDMin: 48 18:08:59 -3905.008811 0.0054 MDMin: 49 18:09:00 -3905.008828 0.0027 MDMin: 50 18:09:01 -3905.008858 0.0025 MDMin: 51 18:09:01 -3905.008902 0.0030 MDMin: 52 18:09:02 -3905.008946 0.0050 MDMin: 53 18:09:02 -3905.008961 0.0029 MDMin: 54 18:09:03 -3905.008972 0.0021 MDMin: 55 18:09:04 -3905.008994 0.0021 MDMin: 56 18:09:05 -3905.009026 0.0019 MDMin: 57 18:09:05 -3905.009063 0.0030 MDMin: 58 18:09:06 -3905.009081 0.0047 MDMin: 59 18:09:07 -3905.009085 0.0019 MDMin: 60 18:09:08 -3905.009099 0.0026 MDMin: 61 18:09:09 -3905.009107 0.0015 MDMin: 62 18:09:09 -3905.009117 0.0017 MDMin: 63 18:09:10 -3905.009130 0.0015 MDMin: 64 18:09:11 -3905.009143 0.0023 MDMin: 65 18:09:12 -3905.009149 0.0013 MDMin: 66 18:09:12 -3905.009156 0.0014 MDMin: 67 18:09:13 -3905.009165 0.0012 MDMin: 68 18:09:14 -3905.009176 0.0017 MDMin: 69 18:09:15 -3905.009182 0.0015 MDMin: 70 18:09:16 -3905.009186 0.0012 MDMin: 71 18:09:17 -3905.009193 0.0011 MDMin: 72 18:09:17 -3905.009202 0.0013 MDMin: 73 18:09:18 -3905.009210 0.0018 MDMin: 74 18:09:19 -3905.009213 0.0010 Optimization terminated successfully. Current function value: 3905.004690 Iterations: 15 Function evaluations: 30 Formation Energy: 1.66066290998 Migration Energy: 0.907532406114 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.90893995369197, 1.661036152948327] [5, 0.9080220962446219, 1.6607585958904565] [6, 0.9075324061136598, 1.660662909976054] [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: [0.90893995369197, 0.9080220962446219] Fitting Results: (array([0.9070591 , 0.12037475]), 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: [0.9080220962446219, 0.9075324061136598] Fitting Results: (array([0.90685975, 0.14529268]), 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: [0.90893995369197, 0.9080220962446219, 0.9075324061136598] Fitting Results: (array([0.90697142, 0.12671133]), array([2.15375364e-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: [1.661036152948327, 1.6607585958904565] Fitting Results: (array([1.66046739, 0.03640093]), 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: [1.6607585958904565, 1.660662909976054] Fitting Results: (array([1.66053147, 0.02839033]), 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: [1.661036152948327, 1.6607585958904565, 1.660662909976054] Fitting Results: (array([1.66049557, 0.03436385]), array([2.22588211e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.906859754834866, 0.00011365598510447657] Vacancy Formation Energy: [1.6605314732804461, 3.889210962566998e-05] FIRE Uncertainty: 1.49604538819e-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" 0.906859754834866 "source-unit" "eV" "source-std-uncert-value" 0.00011365598510447657 } "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" 3.52401050925 "source-unit" "angstrom" } "host-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "host-c" { "source-value" 3.52401050925 "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" 1.6605314732804461 "source-unit" "eV" "source-std-uncert-value" 3.889210962566998e-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" 3.52401050925 "source-unit" "angstrom" } "host-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "host-c" { "source-value" 3.52401050925 "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" -18.11157768621036 "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" 3.52401050925 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52401050925 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52401050925 "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" ] } } ]