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: Pt EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pt__MO_637493005914_001 fcc [3.921837165951729] 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 12:15:38 -1488.666179 3.4023 MDMin: 1 12:15:38 -1489.347980 1.6291 MDMin: 2 12:15:39 -1489.618216 0.6712 MDMin: 3 12:15:39 -1489.681579 0.3345 MDMin: 4 12:15:39 -1489.726433 0.2651 MDMin: 5 12:15:39 -1489.744797 0.0955 MDMin: 6 12:15:39 -1489.756998 0.1264 MDMin: 7 12:15:40 -1489.762758 0.1681 MDMin: 8 12:15:40 -1489.768594 0.1198 MDMin: 9 12:15:40 -1489.771861 0.0363 MDMin: 10 12:15:40 -1489.774390 0.0385 MDMin: 11 12:15:40 -1489.777229 0.0509 MDMin: 12 12:15:40 -1489.779353 0.1343 MDMin: 13 12:15:40 -1489.779962 0.0422 MDMin: 14 12:15:40 -1489.780853 0.0430 MDMin: 15 12:15:41 -1489.781827 0.0683 MDMin: 16 12:15:41 -1489.782597 0.0856 MDMin: 17 12:15:41 -1489.783014 0.0500 MDMin: 18 12:15:41 -1489.783432 0.0363 MDMin: 19 12:15:42 -1489.783920 0.0382 MDMin: 20 12:15:42 -1489.784379 0.0492 MDMin: 21 12:15:42 -1489.784678 0.0369 MDMin: 22 12:15:43 -1489.784907 0.0209 MDMin: 23 12:15:43 -1489.785183 0.0229 MDMin: 24 12:15:43 -1489.785477 0.0360 MDMin: 25 12:15:43 -1489.785690 0.0434 MDMin: 26 12:15:44 -1489.785811 0.0163 MDMin: 27 12:15:44 -1489.785966 0.0156 MDMin: 28 12:15:44 -1489.786156 0.0226 MDMin: 29 12:15:44 -1489.786322 0.0374 MDMin: 30 12:15:44 -1489.786401 0.0168 MDMin: 31 12:15:44 -1489.786478 0.0095 MDMin: 32 12:15:45 -1489.786582 0.0119 MDMin: 33 12:15:45 -1489.786695 0.0218 MDMin: 34 12:15:45 -1489.786769 0.0263 MDMin: 35 12:15:45 -1489.786802 0.0050 MDMin: 36 12:15:45 -1489.786857 0.0044 MDMin: 37 12:15:45 -1489.786933 0.0054 MDMin: 38 12:15:46 -1489.787016 0.0158 MDMin: 39 12:15:46 -1489.787063 0.0319 MDMin: 40 12:15:46 -1489.787070 0.0156 MDMin: 41 12:15:46 -1489.787093 0.0122 MDMin: 42 12:15:47 -1489.787107 0.0031 MDMin: 43 12:15:47 -1489.787130 0.0027 MDMin: 44 12:15:47 -1489.787160 0.0042 MDMin: 45 12:15:47 -1489.787192 0.0120 MDMin: 46 12:15:48 -1489.787206 0.0124 MDMin: 47 12:15:49 -1489.787209 0.0054 MDMin: 48 12:15:49 -1489.787220 0.0042 MDMin: 49 12:15:50 -1489.787231 0.0045 MDMin: 50 12:15:51 -1489.787243 0.0058 MDMin: 51 12:15:51 -1489.787252 0.0051 MDMin: 52 12:15:52 -1489.787259 0.0031 MDMin: 53 12:15:52 -1489.787266 0.0028 MDMin: 54 12:15:53 -1489.787275 0.0039 MDMin: 55 12:15:53 -1489.787283 0.0048 MDMin: 56 12:15:54 -1489.787288 0.0026 MDMin: 57 12:15:54 -1489.787293 0.0018 MDMin: 58 12:15:55 -1489.787299 0.0023 MDMin: 59 12:15:56 -1489.787306 0.0035 MDMin: 60 12:15:56 -1489.787311 0.0031 MDMin: 61 12:15:57 -1489.787314 0.0011 MDMin: 62 12:15:57 -1489.787318 0.0011 MDMin: 63 12:15:58 -1489.787324 0.0018 MDMin: 64 12:15:58 -1489.787330 0.0033 MDMin: 65 12:15:59 -1489.787333 0.0013 MDMin: 66 12:15:59 -1489.787336 0.0007 Optimization terminated successfully. Current function value: 1489.782599 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0202892938116292 Migration Energy: 0.9812208019916397 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:16:02 -2916.090346 3.4189 MDMin: 1 12:16:03 -2916.778009 1.6319 MDMin: 2 12:16:03 -2917.048335 0.6784 MDMin: 3 12:16:04 -2917.112630 0.3377 MDMin: 4 12:16:05 -2917.157908 0.2683 MDMin: 5 12:16:05 -2917.176605 0.0956 MDMin: 6 12:16:05 -2917.189161 0.1246 MDMin: 7 12:16:06 -2917.195018 0.1683 MDMin: 8 12:16:07 -2917.200636 0.1231 MDMin: 9 12:16:07 -2917.203746 0.0341 MDMin: 10 12:16:08 -2917.206074 0.0337 MDMin: 11 12:16:09 -2917.208722 0.0482 MDMin: 12 12:16:09 -2917.210827 0.1294 MDMin: 13 12:16:10 -2917.211487 0.0440 MDMin: 14 12:16:10 -2917.212201 0.0380 MDMin: 15 12:16:11 -2917.213073 0.0550 MDMin: 16 12:16:12 -2917.213923 0.0813 MDMin: 17 12:16:12 -2917.214458 0.0746 MDMin: 18 12:16:13 -2917.214816 0.0341 MDMin: 19 12:16:13 -2917.215283 0.0284 MDMin: 20 12:16:14 -2917.215835 0.0417 MDMin: 21 12:16:15 -2917.216299 0.0540 MDMin: 22 12:16:15 -2917.216557 0.0262 MDMin: 23 12:16:16 -2917.216831 0.0205 MDMin: 24 12:16:16 -2917.217178 0.0284 MDMin: 25 12:16:17 -2917.217522 0.0478 MDMin: 26 12:16:18 -2917.217737 0.0402 MDMin: 27 12:16:18 -2917.217892 0.0169 MDMin: 28 12:16:19 -2917.218107 0.0162 MDMin: 29 12:16:19 -2917.218370 0.0285 MDMin: 30 12:16:20 -2917.218593 0.0447 MDMin: 31 12:16:21 -2917.218701 0.0170 MDMin: 32 12:16:21 -2917.218824 0.0116 MDMin: 33 12:16:22 -2917.218990 0.0161 MDMin: 34 12:16:22 -2917.219168 0.0295 MDMin: 35 12:16:23 -2917.219282 0.0325 MDMin: 36 12:16:23 -2917.219342 0.0058 MDMin: 37 12:16:24 -2917.219439 0.0059 MDMin: 38 12:16:24 -2917.219572 0.0108 MDMin: 39 12:16:25 -2917.219713 0.0283 MDMin: 40 12:16:25 -2917.219786 0.0310 MDMin: 41 12:16:26 -2917.219808 0.0089 MDMin: 42 12:16:27 -2917.219868 0.0085 MDMin: 43 12:16:27 -2917.219940 0.0136 MDMin: 44 12:16:28 -2917.220004 0.0217 MDMin: 45 12:16:28 -2917.220038 0.0110 MDMin: 46 12:16:29 -2917.220071 0.0061 MDMin: 47 12:16:30 -2917.220115 0.0075 MDMin: 48 12:16:30 -2917.220165 0.0133 MDMin: 49 12:16:31 -2917.220202 0.0172 MDMin: 50 12:16:32 -2917.220221 0.0043 MDMin: 51 12:16:33 -2917.220247 0.0038 MDMin: 52 12:16:34 -2917.220283 0.0064 MDMin: 53 12:16:35 -2917.220320 0.0138 MDMin: 54 12:16:36 -2917.220340 0.0127 MDMin: 55 12:16:37 -2917.220349 0.0022 MDMin: 56 12:16:38 -2917.220368 0.0021 MDMin: 57 12:16:39 -2917.220395 0.0020 MDMin: 58 12:16:39 -2917.220428 0.0018 MDMin: 59 12:16:40 -2917.220465 0.0027 MDMin: 60 12:16:41 -2917.220500 0.0159 MDMin: 61 12:16:41 -2917.220506 0.0077 MDMin: 62 12:16:42 -2917.220508 0.0037 MDMin: 63 12:16:44 -2917.220515 0.0025 MDMin: 64 12:16:45 -2917.220523 0.0032 MDMin: 65 12:16:46 -2917.220532 0.0051 MDMin: 66 12:16:47 -2917.220538 0.0053 MDMin: 67 12:16:48 -2917.220543 0.0019 MDMin: 68 12:16:49 -2917.220548 0.0017 MDMin: 69 12:16:51 -2917.220556 0.0029 MDMin: 70 12:16:52 -2917.220563 0.0053 MDMin: 71 12:16:53 -2917.220567 0.0033 MDMin: 72 12:16:53 -2917.220571 0.0011 MDMin: 73 12:16:54 -2917.220575 0.0012 MDMin: 74 12:16:55 -2917.220582 0.0023 MDMin: 75 12:16:56 -2917.220588 0.0047 MDMin: 76 12:16:58 -2917.220591 0.0022 MDMin: 77 12:16:58 -2917.220594 0.0008 Optimization terminated successfully. Current function value: 2917.215803 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0191988598489843 Migration Energy: 0.9817452681172654 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:17:04 -5045.535578 3.4254 MDMin: 1 12:17:05 -5046.225497 1.6328 MDMin: 2 12:17:05 -5046.495771 0.6815 MDMin: 3 12:17:06 -5046.560479 0.3390 MDMin: 4 12:17:08 -5046.605893 0.2698 MDMin: 5 12:17:09 -5046.624697 0.0957 MDMin: 6 12:17:11 -5046.637452 0.1232 MDMin: 7 12:17:12 -5046.643581 0.1671 MDMin: 8 12:17:14 -5046.649009 0.1312 MDMin: 9 12:17:15 -5046.652270 0.0341 MDMin: 10 12:17:16 -5046.654589 0.0327 MDMin: 11 12:17:17 -5046.657184 0.0472 MDMin: 12 12:17:18 -5046.659199 0.1217 MDMin: 13 12:17:19 -5046.659953 0.0473 MDMin: 14 12:17:20 -5046.660595 0.0350 MDMin: 15 12:17:21 -5046.661404 0.0481 MDMin: 16 12:17:23 -5046.662229 0.0718 MDMin: 17 12:17:24 -5046.662766 0.0807 MDMin: 18 12:17:25 -5046.663080 0.0296 MDMin: 19 12:17:26 -5046.663509 0.0235 MDMin: 20 12:17:27 -5046.664039 0.0366 MDMin: 21 12:17:29 -5046.664510 0.0545 MDMin: 22 12:17:30 -5046.664758 0.0288 MDMin: 23 12:17:31 -5046.664998 0.0198 MDMin: 24 12:17:32 -5046.665317 0.0249 MDMin: 25 12:17:33 -5046.665665 0.0442 MDMin: 26 12:17:34 -5046.665909 0.0486 MDMin: 27 12:17:35 -5046.666052 0.0154 MDMin: 28 12:17:36 -5046.666257 0.0134 MDMin: 29 12:17:37 -5046.666528 0.0235 MDMin: 30 12:17:38 -5046.666790 0.0437 MDMin: 31 12:17:40 -5046.666925 0.0286 MDMin: 32 12:17:40 -5046.667028 0.0093 MDMin: 33 12:17:41 -5046.667187 0.0101 MDMin: 34 12:17:43 -5046.667395 0.0196 MDMin: 35 12:17:45 -5046.667592 0.0426 MDMin: 36 12:17:47 -5046.667681 0.0216 MDMin: 37 12:17:48 -5046.667753 0.0065 MDMin: 38 12:17:49 -5046.667867 0.0075 MDMin: 39 12:17:50 -5046.668016 0.0150 MDMin: 40 12:17:50 -5046.668165 0.0335 MDMin: 41 12:17:51 -5046.668231 0.0221 MDMin: 42 12:17:52 -5046.668275 0.0042 MDMin: 43 12:17:53 -5046.668352 0.0041 MDMin: 44 12:17:53 -5046.668460 0.0053 MDMin: 45 12:17:54 -5046.668589 0.0158 MDMin: 46 12:17:54 -5046.668689 0.0397 MDMin: 47 12:17:54 -5046.668710 0.0078 MDMin: 48 12:17:54 -5046.668765 0.0094 MDMin: 49 12:17:54 -5046.668825 0.0151 MDMin: 50 12:17:55 -5046.668871 0.0180 MDMin: 51 12:17:55 -5046.668899 0.0070 MDMin: 52 12:17:55 -5046.668934 0.0059 MDMin: 53 12:17:56 -5046.668980 0.0089 MDMin: 54 12:17:56 -5046.669026 0.0158 MDMin: 55 12:17:57 -5046.669055 0.0130 MDMin: 56 12:17:59 -5046.669074 0.0040 MDMin: 57 12:18:00 -5046.669103 0.0041 MDMin: 58 12:18:02 -5046.669140 0.0073 MDMin: 59 12:18:03 -5046.669178 0.0148 MDMin: 60 12:18:05 -5046.669197 0.0108 MDMin: 61 12:18:07 -5046.669210 0.0020 MDMin: 62 12:18:08 -5046.669231 0.0021 MDMin: 63 12:18:09 -5046.669261 0.0040 MDMin: 64 12:18:10 -5046.669294 0.0107 MDMin: 65 12:18:11 -5046.669314 0.0156 MDMin: 66 12:18:13 -5046.669320 0.0045 MDMin: 67 12:18:14 -5046.669335 0.0044 MDMin: 68 12:18:16 -5046.669352 0.0063 MDMin: 69 12:18:17 -5046.669368 0.0086 MDMin: 70 12:18:18 -5046.669378 0.0054 MDMin: 71 12:18:20 -5046.669388 0.0034 MDMin: 72 12:18:21 -5046.669400 0.0039 MDMin: 73 12:18:22 -5046.669414 0.0062 MDMin: 74 12:18:23 -5046.669426 0.0073 MDMin: 75 12:18:23 -5046.669433 0.0033 MDMin: 76 12:18:24 -5046.669441 0.0026 MDMin: 77 12:18:25 -5046.669452 0.0038 MDMin: 78 12:18:27 -5046.669463 0.0062 MDMin: 79 12:18:28 -5046.669471 0.0056 MDMin: 80 12:18:30 -5046.669476 0.0020 MDMin: 81 12:18:30 -5046.669483 0.0020 MDMin: 82 12:18:31 -5046.669492 0.0033 MDMin: 83 12:18:32 -5046.669502 0.0063 MDMin: 84 12:18:32 -5046.669507 0.0043 MDMin: 85 12:18:33 -5046.669511 0.0013 MDMin: 86 12:18:33 -5046.669517 0.0014 MDMin: 87 12:18:34 -5046.669525 0.0027 MDMin: 88 12:18:35 -5046.669533 0.0060 MDMin: 89 12:18:36 -5046.669537 0.0046 MDMin: 90 12:18:37 -5046.669540 0.0008 Optimization terminated successfully. Current function value: 5046.664723 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0187184869237171 Migration Energy: 0.9819958056723408 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9812208019916397, 1.0202892938116292] [5, 0.9817452681172654, 1.0191988598489843] [6, 0.9819958056723408, 1.0187184869237171] [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: [0.9812208019916397, 0.9817452681172654] Fitting Results: (array([ 0.98229553, -0.06878244]), 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: [0.9817452681172654, 0.9819958056723408] Fitting Results: (array([ 0.98233995, -0.07433532]), 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: [0.9812208019916397, 0.9817452681172654, 0.9819958056723408] Fitting Results: (array([ 0.98231507, -0.07019453]), array([1.06956716e-10]), 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: [1.0202892938116292, 1.0191988598489843] Fitting Results: (array([1.0180548 , 0.14300773]), 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: [1.0191988598489843, 1.0187184869237171] Fitting Results: (array([1.01805863, 0.14252823]), 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: [1.0202892938116292, 1.0191988598489843, 1.0187184869237171] Fitting Results: (array([1.01805649, 0.1428858 ]), array([7.97541702e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9823399506655764, 2.4885279018227457e-05] Vacancy Formation Energy: [1.0180586340043944, 2.148894950426694e-06] 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" 0.9823399506655764 "source-unit" "eV" "source-std-uncert-value" 2.4885279018227457e-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" 3.921837165951729 "source-unit" "angstrom" } "host-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "host-c" { "source-value" 3.921837165951729 "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" [ "Pt" ] } } { "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" 1.0180586340043944 "source-unit" "eV" "source-std-uncert-value" 2.148894950426694e-06 } "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" 3.921837165951729 "source-unit" "angstrom" } "host-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "host-c" { "source-value" 3.921837165951729 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.400535048944842 "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" 3.921837165951729 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.921837165951729 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.921837165951729 "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" [ "Pt" ] } } ]