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_BelandTammMu_2017_FeNiCr__MO_715003088863_000 fcc [3.5192936509847637] 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 16:03:22 -1131.383116 1.7873 MDMin: 1 16:03:23 -1131.619945 1.2193 MDMin: 2 16:03:24 -1131.889624 0.2594 MDMin: 3 16:03:24 -1131.956733 0.2354 MDMin: 4 16:03:25 -1131.980454 0.0999 MDMin: 5 16:03:26 -1131.993838 0.0807 MDMin: 6 16:03:27 -1132.004535 0.0726 MDMin: 7 16:03:28 -1132.008930 0.1347 MDMin: 8 16:03:28 -1132.011070 0.0469 MDMin: 9 16:03:29 -1132.014145 0.0542 MDMin: 10 16:03:31 -1132.016538 0.0675 MDMin: 11 16:03:31 -1132.017802 0.0419 MDMin: 12 16:03:32 -1132.018911 0.0480 MDMin: 13 16:03:34 -1132.020124 0.0404 MDMin: 14 16:03:34 -1132.021092 0.0483 MDMin: 15 16:03:35 -1132.021691 0.0328 MDMin: 16 16:03:36 -1132.022292 0.0253 MDMin: 17 16:03:37 -1132.022969 0.0298 MDMin: 18 16:03:37 -1132.023506 0.0327 MDMin: 19 16:03:38 -1132.023860 0.0190 MDMin: 20 16:03:39 -1132.024247 0.0196 MDMin: 21 16:03:41 -1132.024687 0.0217 MDMin: 22 16:03:41 -1132.025008 0.0245 MDMin: 23 16:03:42 -1132.025215 0.0133 MDMin: 24 16:03:43 -1132.025465 0.0145 MDMin: 25 16:03:45 -1132.025753 0.0181 MDMin: 26 16:03:45 -1132.025937 0.0178 MDMin: 27 16:03:47 -1132.026052 0.0095 MDMin: 28 16:03:48 -1132.026215 0.0106 MDMin: 29 16:03:49 -1132.026411 0.0148 MDMin: 30 16:03:50 -1132.026515 0.0139 MDMin: 31 16:03:50 -1132.026573 0.0071 MDMin: 32 16:03:52 -1132.026680 0.0072 MDMin: 33 16:03:52 -1132.026828 0.0095 MDMin: 34 16:03:53 -1132.026914 0.0153 MDMin: 35 16:03:55 -1132.026937 0.0054 MDMin: 36 16:03:57 -1132.027003 0.0060 MDMin: 37 16:03:58 -1132.027066 0.0103 MDMin: 38 16:03:58 -1132.027086 0.0046 MDMin: 39 16:03:59 -1132.027105 0.0041 MDMin: 40 16:04:00 -1132.027139 0.0038 MDMin: 41 16:04:01 -1132.027176 0.0067 MDMin: 42 16:04:02 -1132.027192 0.0053 MDMin: 43 16:04:04 -1132.027198 0.0029 MDMin: 44 16:04:05 -1132.027216 0.0028 MDMin: 45 16:04:06 -1132.027242 0.0038 MDMin: 46 16:04:07 -1132.027256 0.0065 MDMin: 47 16:04:08 -1132.027260 0.0022 MDMin: 48 16:04:09 -1132.027270 0.0029 MDMin: 49 16:04:10 -1132.027279 0.0039 MDMin: 50 16:04:11 -1132.027282 0.0019 MDMin: 51 16:04:12 -1132.027287 0.0018 MDMin: 52 16:04:14 -1132.027295 0.0019 MDMin: 53 16:04:15 -1132.027302 0.0037 MDMin: 54 16:04:16 -1132.027304 0.0016 MDMin: 55 16:04:17 -1132.027306 0.0014 MDMin: 56 16:04:18 -1132.027310 0.0016 MDMin: 57 16:04:19 -1132.027313 0.0024 MDMin: 58 16:04:21 -1132.027314 0.0012 MDMin: 59 16:04:22 -1132.027315 0.0012 MDMin: 60 16:04:23 -1132.027317 0.0013 MDMin: 61 16:04:25 -1132.027319 0.0015 MDMin: 62 16:04:26 -1132.027320 0.0010 Optimization terminated successfully. Current function value: 1132.026363 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4816585659125394 Migration Energy: 1.1762419675021647 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:04:30 -2217.120341 1.7868 MDMin: 1 16:04:30 -2217.357121 1.2190 MDMin: 2 16:04:30 -2217.626737 0.2592 MDMin: 3 16:04:31 -2217.693854 0.2352 MDMin: 4 16:04:31 -2217.717590 0.1002 MDMin: 5 16:04:32 -2217.730971 0.0802 MDMin: 6 16:04:33 -2217.741314 0.0728 MDMin: 7 16:04:34 -2217.745525 0.1186 MDMin: 8 16:04:36 -2217.747373 0.0444 MDMin: 9 16:04:37 -2217.750303 0.0477 MDMin: 10 16:04:38 -2217.752718 0.0685 MDMin: 11 16:04:39 -2217.753983 0.0438 MDMin: 12 16:04:40 -2217.755069 0.0394 MDMin: 13 16:04:42 -2217.756363 0.0365 MDMin: 14 16:04:44 -2217.757499 0.0440 MDMin: 15 16:04:44 -2217.758182 0.0341 MDMin: 16 16:04:46 -2217.758827 0.0237 MDMin: 17 16:04:47 -2217.759633 0.0285 MDMin: 18 16:04:48 -2217.760359 0.0353 MDMin: 19 16:04:48 -2217.760819 0.0216 MDMin: 20 16:04:50 -2217.761263 0.0196 MDMin: 21 16:04:51 -2217.761833 0.0194 MDMin: 22 16:04:52 -2217.762341 0.0295 MDMin: 23 16:04:54 -2217.762657 0.0161 MDMin: 24 16:04:54 -2217.762965 0.0156 MDMin: 25 16:04:56 -2217.763371 0.0157 MDMin: 26 16:04:57 -2217.763730 0.0233 MDMin: 27 16:04:58 -2217.763948 0.0128 MDMin: 28 16:04:59 -2217.764161 0.0124 MDMin: 29 16:05:00 -2217.764451 0.0125 MDMin: 30 16:05:01 -2217.764705 0.0183 MDMin: 31 16:05:02 -2217.764857 0.0105 MDMin: 32 16:05:03 -2217.765005 0.0100 MDMin: 33 16:05:04 -2217.765210 0.0099 MDMin: 34 16:05:05 -2217.765394 0.0143 MDMin: 35 16:05:05 -2217.765499 0.0087 MDMin: 36 16:05:06 -2217.765601 0.0081 MDMin: 37 16:05:07 -2217.765745 0.0079 MDMin: 38 16:05:07 -2217.765879 0.0113 MDMin: 39 16:05:08 -2217.765953 0.0072 MDMin: 40 16:05:09 -2217.766022 0.0067 MDMin: 41 16:05:10 -2217.766124 0.0064 MDMin: 42 16:05:11 -2217.766223 0.0089 MDMin: 43 16:05:12 -2217.766277 0.0059 MDMin: 44 16:05:13 -2217.766322 0.0055 MDMin: 45 16:05:15 -2217.766393 0.0053 MDMin: 46 16:05:16 -2217.766469 0.0071 MDMin: 47 16:05:17 -2217.766510 0.0053 MDMin: 48 16:05:18 -2217.766536 0.0045 MDMin: 49 16:05:19 -2217.766587 0.0043 MDMin: 50 16:05:19 -2217.766651 0.0053 MDMin: 51 16:05:20 -2217.766687 0.0062 MDMin: 52 16:05:20 -2217.766701 0.0036 MDMin: 53 16:05:21 -2217.766737 0.0033 MDMin: 54 16:05:22 -2217.766792 0.0030 MDMin: 55 16:05:23 -2217.766846 0.0062 MDMin: 56 16:05:25 -2217.766860 0.0038 MDMin: 57 16:05:26 -2217.766867 0.0025 MDMin: 58 16:05:26 -2217.766887 0.0025 MDMin: 59 16:05:27 -2217.766912 0.0031 MDMin: 60 16:05:28 -2217.766928 0.0043 MDMin: 61 16:05:28 -2217.766932 0.0021 MDMin: 62 16:05:29 -2217.766945 0.0019 MDMin: 63 16:05:31 -2217.766961 0.0031 MDMin: 64 16:05:32 -2217.766968 0.0024 MDMin: 65 16:05:33 -2217.766971 0.0017 MDMin: 66 16:05:34 -2217.766979 0.0016 MDMin: 67 16:05:35 -2217.766992 0.0017 MDMin: 68 16:05:36 -2217.767004 0.0032 MDMin: 69 16:05:37 -2217.767007 0.0014 MDMin: 70 16:05:38 -2217.767009 0.0013 MDMin: 71 16:05:39 -2217.767014 0.0014 MDMin: 72 16:05:41 -2217.767020 0.0015 MDMin: 73 16:05:41 -2217.767026 0.0025 MDMin: 74 16:05:42 -2217.767027 0.0010 Optimization terminated successfully. Current function value: 2217.766099 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4815548003448384 Migration Energy: 1.1737090011747568 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:44 -3836.826290 1.7876 MDMin: 1 16:05:45 -3837.063196 1.2195 MDMin: 2 16:05:46 -3837.332890 0.2593 MDMin: 3 16:05:47 -3837.400005 0.2354 MDMin: 4 16:05:48 -3837.423755 0.1001 MDMin: 5 16:05:50 -3837.437149 0.0802 MDMin: 6 16:05:50 -3837.447552 0.0730 MDMin: 7 16:05:51 -3837.451766 0.1204 MDMin: 8 16:05:52 -3837.453568 0.0441 MDMin: 9 16:05:54 -3837.456468 0.0475 MDMin: 10 16:05:54 -3837.458785 0.0698 MDMin: 11 16:05:55 -3837.460003 0.0405 MDMin: 12 16:05:56 -3837.461091 0.0375 MDMin: 13 16:05:57 -3837.462345 0.0355 MDMin: 14 16:05:58 -3837.463427 0.0431 MDMin: 15 16:06:00 -3837.464104 0.0340 MDMin: 16 16:06:02 -3837.464758 0.0237 MDMin: 17 16:06:03 -3837.465536 0.0290 MDMin: 18 16:06:04 -3837.466222 0.0330 MDMin: 19 16:06:06 -3837.466683 0.0207 MDMin: 20 16:06:07 -3837.467147 0.0197 MDMin: 21 16:06:08 -3837.467710 0.0199 MDMin: 22 16:06:09 -3837.468204 0.0278 MDMin: 23 16:06:10 -3837.468534 0.0159 MDMin: 24 16:06:11 -3837.468872 0.0159 MDMin: 25 16:06:13 -3837.469292 0.0164 MDMin: 26 16:06:14 -3837.469655 0.0224 MDMin: 27 16:06:14 -3837.469896 0.0128 MDMin: 28 16:06:15 -3837.470147 0.0128 MDMin: 29 16:06:16 -3837.470466 0.0134 MDMin: 30 16:06:18 -3837.470737 0.0180 MDMin: 31 16:06:19 -3837.470917 0.0107 MDMin: 32 16:06:20 -3837.471106 0.0104 MDMin: 33 16:06:21 -3837.471351 0.0110 MDMin: 34 16:06:22 -3837.471556 0.0145 MDMin: 35 16:06:23 -3837.471691 0.0092 MDMin: 36 16:06:24 -3837.471836 0.0086 MDMin: 37 16:06:25 -3837.472025 0.0091 MDMin: 38 16:06:26 -3837.472184 0.0118 MDMin: 39 16:06:27 -3837.472285 0.0079 MDMin: 40 16:06:27 -3837.472397 0.0074 MDMin: 41 16:06:28 -3837.472544 0.0076 MDMin: 42 16:06:29 -3837.472667 0.0097 MDMin: 43 16:06:30 -3837.472744 0.0068 MDMin: 44 16:06:31 -3837.472831 0.0064 MDMin: 45 16:06:32 -3837.472946 0.0064 MDMin: 46 16:06:32 -3837.473042 0.0081 MDMin: 47 16:06:33 -3837.473100 0.0059 MDMin: 48 16:06:34 -3837.473169 0.0055 MDMin: 49 16:06:35 -3837.473259 0.0054 MDMin: 50 16:06:36 -3837.473334 0.0068 MDMin: 51 16:06:37 -3837.473378 0.0051 MDMin: 52 16:06:37 -3837.473433 0.0048 MDMin: 53 16:06:38 -3837.473504 0.0047 MDMin: 54 16:06:39 -3837.473562 0.0058 MDMin: 55 16:06:40 -3837.473596 0.0044 MDMin: 56 16:06:41 -3837.473640 0.0041 MDMin: 57 16:06:42 -3837.473697 0.0041 MDMin: 58 16:06:43 -3837.473742 0.0049 MDMin: 59 16:06:44 -3837.473768 0.0038 MDMin: 60 16:06:45 -3837.473802 0.0036 MDMin: 61 16:06:46 -3837.473848 0.0037 MDMin: 62 16:06:46 -3837.473884 0.0045 MDMin: 63 16:06:47 -3837.473903 0.0032 MDMin: 64 16:06:48 -3837.473931 0.0031 MDMin: 65 16:06:49 -3837.473968 0.0034 MDMin: 66 16:06:49 -3837.473997 0.0041 MDMin: 67 16:06:50 -3837.474011 0.0028 MDMin: 68 16:06:50 -3837.474033 0.0026 MDMin: 69 16:06:51 -3837.474065 0.0030 MDMin: 70 16:06:52 -3837.474087 0.0039 MDMin: 71 16:06:53 -3837.474097 0.0024 MDMin: 72 16:06:53 -3837.474116 0.0022 MDMin: 73 16:06:54 -3837.474143 0.0025 MDMin: 74 16:06:54 -3837.474163 0.0039 MDMin: 75 16:06:55 -3837.474170 0.0020 MDMin: 76 16:06:55 -3837.474184 0.0019 MDMin: 77 16:06:56 -3837.474207 0.0019 MDMin: 78 16:06:57 -3837.474226 0.0038 MDMin: 79 16:06:57 -3837.474232 0.0016 MDMin: 80 16:06:58 -3837.474239 0.0016 MDMin: 81 16:06:59 -3837.474253 0.0015 MDMin: 82 16:06:59 -3837.474265 0.0027 MDMin: 83 16:06:59 -3837.474271 0.0015 MDMin: 84 16:07:00 -3837.474275 0.0014 MDMin: 85 16:07:01 -3837.474284 0.0013 MDMin: 86 16:07:01 -3837.474295 0.0019 MDMin: 87 16:07:02 -3837.474301 0.0021 MDMin: 88 16:07:02 -3837.474304 0.0012 MDMin: 89 16:07:03 -3837.474310 0.0012 MDMin: 90 16:07:04 -3837.474320 0.0014 MDMin: 91 16:07:04 -3837.474331 0.0023 MDMin: 92 16:07:05 -3837.474334 0.0016 MDMin: 93 16:07:06 -3837.474336 0.0010 MDMin: 94 16:07:07 -3837.474340 0.0011 MDMin: 95 16:07:08 -3837.474346 0.0013 MDMin: 96 16:07:08 -3837.474349 0.0017 MDMin: 97 16:07:09 -3837.474350 0.0009 Optimization terminated successfully. Current function value: 3837.473437 Iterations: 15 Function evaluations: 30 Formation Energy: 1.481519023428973 Migration Energy: 1.1725717694971536 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1762419675021647, 1.4816585659125394] [5, 1.1737090011747568, 1.4815548003448384] [6, 1.1725717694971536, 1.481519023428973] [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: [1.1762419675021647, 1.1737090011747568] Fitting Results: (array([1.17105146, 0.33219231]), 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: [1.1737090011747568, 1.1725717694971536] Fitting Results: (array([1.17100964, 0.33742039]), 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: [1.1762419675021647, 1.1737090011747568, 1.1725717694971536] Fitting Results: (array([1.17103307, 0.3335218 ]), array([9.48106273e-11]), 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: [1.4816585659125394, 1.4815548003448384] Fitting Results: (array([1.48144593, 0.0136086 ]), 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: [1.4815548003448384, 1.481519023428973] Fitting Results: (array([1.48146988, 0.01061513]), 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: [1.4816585659125394, 1.4815548003448384, 1.481519023428973] Fitting Results: (array([1.48145646, 0.01284737]), array([3.10829336e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1710096380718746, 2.3429714400169388e-05] Vacancy Formation Energy: [1.4814698793137735, 1.3415272083427965e-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" 1.1710096380718746 "source-unit" "eV" "source-std-uncert-value" 2.3429714400169388e-05 } "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" 3.5192936509847637 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192936509847637 "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" 1.4814698793137735 "source-unit" "eV" "source-std-uncert-value" 1.3415272083427965e-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" 3.5192936509847637 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192936509847637 "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" -17.798968841395503 "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" 3.5192936509847637 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5192936509847637 "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" ] } } ]