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_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 fcc [3.5240105092525478] 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 16:07:20 -1151.284160 2.1524 MDMin: 1 16:07:21 -1151.608902 1.4312 MDMin: 2 16:07:22 -1151.926418 0.3201 MDMin: 3 16:07:22 -1151.986792 0.3179 MDMin: 4 16:07:22 -1152.011481 0.1103 MDMin: 5 16:07:22 -1152.022210 0.0989 MDMin: 6 16:07:23 -1152.029203 0.0851 MDMin: 7 16:07:24 -1152.032006 0.1035 MDMin: 8 16:07:25 -1152.037089 0.0340 MDMin: 9 16:07:25 -1152.039243 0.0330 MDMin: 10 16:07:26 -1152.041451 0.0555 MDMin: 11 16:07:27 -1152.042679 0.0841 MDMin: 12 16:07:27 -1152.043079 0.0291 MDMin: 13 16:07:29 -1152.043861 0.0335 MDMin: 14 16:07:30 -1152.044462 0.0402 MDMin: 15 16:07:31 -1152.044811 0.0260 MDMin: 16 16:07:33 -1152.045136 0.0217 MDMin: 17 16:07:34 -1152.045486 0.0221 MDMin: 18 16:07:35 -1152.045772 0.0273 MDMin: 19 16:07:36 -1152.045956 0.0175 MDMin: 20 16:07:37 -1152.046134 0.0116 MDMin: 21 16:07:38 -1152.046332 0.0162 MDMin: 22 16:07:39 -1152.046496 0.0150 MDMin: 23 16:07:40 -1152.046601 0.0108 MDMin: 24 16:07:41 -1152.046704 0.0088 MDMin: 25 16:07:42 -1152.046821 0.0104 MDMin: 26 16:07:43 -1152.046918 0.0137 MDMin: 27 16:07:44 -1152.046976 0.0081 MDMin: 28 16:07:45 -1152.047037 0.0076 MDMin: 29 16:07:46 -1152.047108 0.0089 MDMin: 30 16:07:48 -1152.047167 0.0109 MDMin: 31 16:07:48 -1152.047201 0.0068 MDMin: 32 16:07:50 -1152.047238 0.0053 MDMin: 33 16:07:51 -1152.047282 0.0072 MDMin: 34 16:07:51 -1152.047320 0.0087 MDMin: 35 16:07:52 -1152.047340 0.0052 MDMin: 36 16:07:53 -1152.047362 0.0039 MDMin: 37 16:07:54 -1152.047389 0.0052 MDMin: 38 16:07:55 -1152.047413 0.0069 MDMin: 39 16:07:57 -1152.047426 0.0039 MDMin: 40 16:07:57 -1152.047438 0.0027 MDMin: 41 16:07:58 -1152.047455 0.0034 MDMin: 42 16:08:00 -1152.047471 0.0050 MDMin: 43 16:08:01 -1152.047479 0.0034 MDMin: 44 16:08:02 -1152.047486 0.0019 MDMin: 45 16:08:03 -1152.047496 0.0020 MDMin: 46 16:08:04 -1152.047508 0.0032 MDMin: 47 16:08:05 -1152.047515 0.0038 MDMin: 48 16:08:06 -1152.047518 0.0015 MDMin: 49 16:08:07 -1152.047525 0.0013 MDMin: 50 16:08:08 -1152.047535 0.0014 MDMin: 51 16:08:09 -1152.047545 0.0036 MDMin: 52 16:08:10 -1152.047547 0.0011 MDMin: 53 16:08:11 -1152.047549 0.0009 Optimization terminated successfully. Current function value: 1152.043101 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6610435944458004 Migration Energy: 0.908932534359792 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:17 -2256.090522 2.1525 MDMin: 1 16:08:18 -2256.415312 1.4309 MDMin: 2 16:08:18 -2256.732574 0.3198 MDMin: 3 16:08:19 -2256.792800 0.3175 MDMin: 4 16:08:20 -2256.817442 0.1103 MDMin: 5 16:08:21 -2256.828210 0.0990 MDMin: 6 16:08:22 -2256.835153 0.0863 MDMin: 7 16:08:23 -2256.837886 0.1057 MDMin: 8 16:08:24 -2256.842859 0.0339 MDMin: 9 16:08:25 -2256.844965 0.0332 MDMin: 10 16:08:25 -2256.847184 0.0558 MDMin: 11 16:08:27 -2256.848455 0.0840 MDMin: 12 16:08:28 -2256.848807 0.0273 MDMin: 13 16:08:29 -2256.849630 0.0295 MDMin: 14 16:08:30 -2256.850355 0.0415 MDMin: 15 16:08:30 -2256.850783 0.0334 MDMin: 16 16:08:30 -2256.851122 0.0206 MDMin: 17 16:08:30 -2256.851530 0.0205 MDMin: 18 16:08:30 -2256.851934 0.0309 MDMin: 19 16:08:31 -2256.852205 0.0232 MDMin: 20 16:08:31 -2256.852411 0.0128 MDMin: 21 16:08:32 -2256.852666 0.0169 MDMin: 22 16:08:32 -2256.852937 0.0181 MDMin: 23 16:08:33 -2256.853125 0.0202 MDMin: 24 16:08:35 -2256.853250 0.0112 MDMin: 25 16:08:36 -2256.853415 0.0102 MDMin: 26 16:08:38 -2256.853604 0.0179 MDMin: 27 16:08:40 -2256.853736 0.0177 MDMin: 28 16:08:40 -2256.853813 0.0075 MDMin: 29 16:08:42 -2256.853925 0.0074 MDMin: 30 16:08:43 -2256.854064 0.0121 MDMin: 31 16:08:44 -2256.854168 0.0175 MDMin: 32 16:08:45 -2256.854215 0.0053 MDMin: 33 16:08:47 -2256.854290 0.0057 MDMin: 34 16:08:48 -2256.854393 0.0076 MDMin: 35 16:08:49 -2256.854480 0.0163 MDMin: 36 16:08:50 -2256.854509 0.0041 MDMin: 37 16:08:52 -2256.854554 0.0045 MDMin: 38 16:08:53 -2256.854617 0.0050 MDMin: 39 16:08:53 -2256.854677 0.0113 MDMin: 40 16:08:54 -2256.854700 0.0047 MDMin: 41 16:08:56 -2256.854720 0.0035 MDMin: 42 16:08:57 -2256.854754 0.0029 MDMin: 43 16:08:57 -2256.854797 0.0055 MDMin: 44 16:08:58 -2256.854825 0.0081 MDMin: 45 16:09:00 -2256.854833 0.0025 MDMin: 46 16:09:01 -2256.854856 0.0026 MDMin: 47 16:09:02 -2256.854885 0.0032 MDMin: 48 16:09:03 -2256.854910 0.0080 MDMin: 49 16:09:04 -2256.854916 0.0019 MDMin: 50 16:09:06 -2256.854929 0.0019 MDMin: 51 16:09:06 -2256.854948 0.0017 MDMin: 52 16:09:07 -2256.854969 0.0029 MDMin: 53 16:09:08 -2256.854981 0.0058 MDMin: 54 16:09:09 -2256.854983 0.0025 MDMin: 55 16:09:10 -2256.854991 0.0032 MDMin: 56 16:09:11 -2256.854994 0.0013 MDMin: 57 16:09:12 -2256.855001 0.0012 MDMin: 58 16:09:13 -2256.855011 0.0012 MDMin: 59 16:09:14 -2256.855021 0.0027 MDMin: 60 16:09:14 -2256.855025 0.0023 MDMin: 61 16:09:15 -2256.855026 0.0011 MDMin: 62 16:09:16 -2256.855031 0.0012 MDMin: 63 16:09:17 -2256.855035 0.0014 MDMin: 64 16:09:17 -2256.855038 0.0012 MDMin: 65 16:09:18 -2256.855041 0.0009 Optimization terminated successfully. Current function value: 2256.850539 Iterations: 15 Function evaluations: 30 Formation Energy: 1.660762563523349 Migration Energy: 0.9080148697280492 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:21 -3904.244621 2.1512 MDMin: 1 16:09:22 -3904.569115 1.4302 MDMin: 2 16:09:23 -3904.886202 0.3194 MDMin: 3 16:09:24 -3904.946367 0.3174 MDMin: 4 16:09:25 -3904.970999 0.1098 MDMin: 5 16:09:26 -3904.981748 0.0988 MDMin: 6 16:09:27 -3904.988686 0.0863 MDMin: 7 16:09:28 -3904.991398 0.1056 MDMin: 8 16:09:29 -3904.996375 0.0338 MDMin: 9 16:09:30 -3904.998470 0.0331 MDMin: 10 16:09:30 -3905.000668 0.0553 MDMin: 11 16:09:31 -3905.001906 0.0834 MDMin: 12 16:09:32 -3905.002241 0.0281 MDMin: 13 16:09:34 -3905.003044 0.0311 MDMin: 14 16:09:34 -3905.003730 0.0412 MDMin: 15 16:09:35 -3905.004144 0.0316 MDMin: 16 16:09:36 -3905.004494 0.0217 MDMin: 17 16:09:36 -3905.004902 0.0215 MDMin: 18 16:09:37 -3905.005296 0.0310 MDMin: 19 16:09:38 -3905.005568 0.0233 MDMin: 20 16:09:39 -3905.005791 0.0136 MDMin: 21 16:09:40 -3905.006058 0.0182 MDMin: 22 16:09:41 -3905.006331 0.0186 MDMin: 23 16:09:43 -3905.006528 0.0190 MDMin: 24 16:09:44 -3905.006677 0.0125 MDMin: 25 16:09:45 -3905.006861 0.0113 MDMin: 26 16:09:46 -3905.007062 0.0181 MDMin: 27 16:09:47 -3905.007212 0.0164 MDMin: 28 16:09:48 -3905.007315 0.0095 MDMin: 29 16:09:49 -3905.007446 0.0088 MDMin: 30 16:09:50 -3905.007601 0.0128 MDMin: 31 16:09:51 -3905.007720 0.0149 MDMin: 32 16:09:52 -3905.007792 0.0068 MDMin: 33 16:09:54 -3905.007887 0.0065 MDMin: 34 16:09:54 -3905.008006 0.0088 MDMin: 35 16:09:55 -3905.008104 0.0121 MDMin: 36 16:09:57 -3905.008156 0.0053 MDMin: 37 16:09:57 -3905.008224 0.0053 MDMin: 38 16:09:57 -3905.008313 0.0062 MDMin: 39 16:09:58 -3905.008392 0.0090 MDMin: 40 16:09:59 -3905.008433 0.0046 MDMin: 41 16:10:00 -3905.008479 0.0044 MDMin: 42 16:10:01 -3905.008541 0.0043 MDMin: 43 16:10:03 -3905.008605 0.0067 MDMin: 44 16:10:04 -3905.008641 0.0045 MDMin: 45 16:10:05 -3905.008669 0.0035 MDMin: 46 16:10:06 -3905.008712 0.0030 MDMin: 47 16:10:07 -3905.008764 0.0045 MDMin: 48 16:10:08 -3905.008801 0.0052 MDMin: 49 16:10:09 -3905.008818 0.0028 MDMin: 50 16:10:10 -3905.008849 0.0025 MDMin: 51 16:10:11 -3905.008892 0.0030 MDMin: 52 16:10:12 -3905.008935 0.0051 MDMin: 53 16:10:12 -3905.008950 0.0028 MDMin: 54 16:10:13 -3905.008962 0.0021 MDMin: 55 16:10:14 -3905.008985 0.0022 MDMin: 56 16:10:15 -3905.009016 0.0020 MDMin: 57 16:10:16 -3905.009044 0.0044 MDMin: 58 16:10:16 -3905.009053 0.0018 MDMin: 59 16:10:17 -3905.009065 0.0018 MDMin: 60 16:10:18 -3905.009083 0.0016 MDMin: 61 16:10:19 -3905.009103 0.0028 MDMin: 62 16:10:19 -3905.009112 0.0021 MDMin: 63 16:10:20 -3905.009117 0.0015 MDMin: 64 16:10:21 -3905.009128 0.0014 MDMin: 65 16:10:22 -3905.009145 0.0013 MDMin: 66 16:10:23 -3905.009166 0.0013 MDMin: 67 16:10:23 -3905.009188 0.0027 MDMin: 68 16:10:24 -3905.009193 0.0029 MDMin: 69 16:10:25 -3905.009195 0.0012 MDMin: 70 16:10:25 -3905.009202 0.0015 MDMin: 71 16:10:26 -3905.009206 0.0011 MDMin: 72 16:10:27 -3905.009210 0.0009 Optimization terminated successfully. Current function value: 3905.004693 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6606778706641308 Migration Energy: 0.9075151610368266 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.908932534359792, 1.6610435944458004] [5, 0.9080148697280492, 1.660762563523349] [6, 0.9075151610368266, 1.6606778706641308] [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: [0.908932534359792, 0.9080148697280492] Fitting Results: (array([0.90705207, 0.12034946]), 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: [0.9080148697280492, 0.9075151610368266] Fitting Results: (array([0.90682875, 0.14826522]), 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: [0.908932534359792, 0.9080148697280492, 0.9075151610368266] Fitting Results: (array([0.90695385, 0.12744838]), array([2.70315487e-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: [1.6610435944458004, 1.660762563523349] Fitting Results: (array([1.66046771, 0.03685651]), 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: [1.660762563523349, 1.6606778706641308] Fitting Results: (array([1.66056153, 0.02512865]), 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: [1.6610435944458004, 1.660762563523349, 1.6606778706641308] Fitting Results: (array([1.66050898, 0.03387414]), array([4.77100606e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9068287479994332, 0.00012510479294414178] Vacancy Formation Energy: [1.6605615343190516, 5.2558561318249986e-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" 0.9068287479994332 "source-unit" "eV" "source-std-uncert-value" 0.00012510479294414178 } "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" 3.5240105092525478 "source-unit" "angstrom" } "host-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "host-c" { "source-value" 3.5240105092525478 "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" 1.6605615343190516 "source-unit" "eV" "source-std-uncert-value" 5.2558561318249986e-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" 3.5240105092525478 "source-unit" "angstrom" } "host-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "host-c" { "source-value" 3.5240105092525478 "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" -18.111577686210413 "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" 3.5240105092525478 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5240105092525478 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5240105092525478 "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" ] } } ]