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: Pd IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 fcc [3.9211406335200003] 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 23:01:12 -1320.567158 3.5700 MDMin: 1 23:01:12 -1321.313059 1.5262 MDMin: 2 23:01:13 -1321.550768 0.9285 MDMin: 3 23:01:13 -1321.632093 0.4436 MDMin: 4 23:01:13 -1321.661306 0.4035 MDMin: 5 23:01:13 -1321.675750 0.2041 MDMin: 6 23:01:14 -1321.683307 0.1406 MDMin: 7 23:01:14 -1321.687387 0.0649 MDMin: 8 23:01:14 -1321.690208 0.0440 MDMin: 9 23:01:14 -1321.691915 0.0932 MDMin: 10 23:01:14 -1321.692404 0.0412 MDMin: 11 23:01:15 -1321.692871 0.0354 MDMin: 12 23:01:15 -1321.693228 0.0364 MDMin: 13 23:01:15 -1321.693470 0.0266 MDMin: 14 23:01:15 -1321.693686 0.0247 MDMin: 15 23:01:16 -1321.693891 0.0400 MDMin: 16 23:01:16 -1321.694041 0.0375 MDMin: 17 23:01:16 -1321.694145 0.0201 MDMin: 18 23:01:16 -1321.694251 0.0147 MDMin: 19 23:01:16 -1321.694358 0.0194 MDMin: 20 23:01:17 -1321.694437 0.0185 MDMin: 21 23:01:17 -1321.694493 0.0142 MDMin: 22 23:01:17 -1321.694546 0.0110 MDMin: 23 23:01:17 -1321.694604 0.0125 MDMin: 24 23:01:17 -1321.694652 0.0108 MDMin: 25 23:01:18 -1321.694691 0.0088 MDMin: 26 23:01:18 -1321.694730 0.0072 MDMin: 27 23:01:18 -1321.694771 0.0083 MDMin: 28 23:01:18 -1321.694805 0.0075 MDMin: 29 23:01:18 -1321.694832 0.0059 MDMin: 30 23:01:19 -1321.694860 0.0053 MDMin: 31 23:01:19 -1321.694890 0.0062 MDMin: 32 23:01:19 -1321.694913 0.0057 MDMin: 33 23:01:19 -1321.694930 0.0042 MDMin: 34 23:01:19 -1321.694951 0.0041 MDMin: 35 23:01:19 -1321.694973 0.0050 MDMin: 36 23:01:20 -1321.694988 0.0044 MDMin: 37 23:01:20 -1321.695000 0.0031 MDMin: 38 23:01:20 -1321.695015 0.0033 MDMin: 39 23:01:20 -1321.695032 0.0041 MDMin: 40 23:01:20 -1321.695042 0.0034 MDMin: 41 23:01:21 -1321.695050 0.0022 MDMin: 42 23:01:21 -1321.695062 0.0025 MDMin: 43 23:01:21 -1321.695075 0.0035 MDMin: 44 23:01:21 -1321.695082 0.0027 MDMin: 45 23:01:21 -1321.695088 0.0015 MDMin: 46 23:01:22 -1321.695098 0.0018 MDMin: 47 23:01:22 -1321.695109 0.0030 MDMin: 48 23:01:22 -1321.695115 0.0024 MDMin: 49 23:01:22 -1321.695118 0.0009 Optimization terminated successfully. Current function value: 1321.687961 Iterations: 16 Function evaluations: 32 Formation Energy: 1.89325361792 Migration Energy: 2.06474338536 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:30 -2589.027159 3.5759 MDMin: 1 23:01:30 -2589.775264 1.5270 MDMin: 2 23:01:30 -2590.014641 0.9287 MDMin: 3 23:01:30 -2590.096691 0.4431 MDMin: 4 23:01:31 -2590.127903 0.4039 MDMin: 5 23:01:31 -2590.142568 0.2053 MDMin: 6 23:01:32 -2590.151114 0.1366 MDMin: 7 23:01:32 -2590.155790 0.0653 MDMin: 8 23:01:32 -2590.158918 0.0506 MDMin: 9 23:01:33 -2590.160884 0.0992 MDMin: 10 23:01:33 -2590.161391 0.0474 MDMin: 11 23:01:33 -2590.161943 0.0398 MDMin: 12 23:01:34 -2590.162319 0.0363 MDMin: 13 23:01:34 -2590.162592 0.0261 MDMin: 14 23:01:34 -2590.162858 0.0255 MDMin: 15 23:01:35 -2590.163096 0.0441 MDMin: 16 23:01:35 -2590.163263 0.0417 MDMin: 17 23:01:35 -2590.163391 0.0290 MDMin: 18 23:01:36 -2590.163522 0.0221 MDMin: 19 23:01:36 -2590.163651 0.0224 MDMin: 20 23:01:36 -2590.163754 0.0198 MDMin: 21 23:01:37 -2590.163839 0.0116 MDMin: 22 23:01:37 -2590.163924 0.0097 MDMin: 23 23:01:37 -2590.164001 0.0111 MDMin: 24 23:01:37 -2590.164058 0.0110 MDMin: 25 23:01:38 -2590.164107 0.0081 MDMin: 26 23:01:38 -2590.164162 0.0076 MDMin: 27 23:01:38 -2590.164217 0.0087 MDMin: 28 23:01:39 -2590.164259 0.0069 MDMin: 29 23:01:39 -2590.164297 0.0058 MDMin: 30 23:01:40 -2590.164341 0.0059 MDMin: 31 23:01:40 -2590.164384 0.0067 MDMin: 32 23:01:41 -2590.164416 0.0056 MDMin: 33 23:01:41 -2590.164445 0.0044 MDMin: 34 23:01:41 -2590.164480 0.0049 MDMin: 35 23:01:42 -2590.164513 0.0055 MDMin: 36 23:01:42 -2590.164537 0.0046 MDMin: 37 23:01:42 -2590.164559 0.0036 MDMin: 38 23:01:43 -2590.164587 0.0041 MDMin: 39 23:01:43 -2590.164613 0.0047 MDMin: 40 23:01:43 -2590.164631 0.0038 MDMin: 41 23:01:44 -2590.164648 0.0030 MDMin: 42 23:01:44 -2590.164670 0.0034 MDMin: 43 23:01:44 -2590.164691 0.0042 MDMin: 44 23:01:45 -2590.164705 0.0032 MDMin: 45 23:01:45 -2590.164717 0.0025 MDMin: 46 23:01:45 -2590.164735 0.0029 MDMin: 47 23:01:46 -2590.164752 0.0037 MDMin: 48 23:01:46 -2590.164763 0.0027 MDMin: 49 23:01:46 -2590.164772 0.0020 MDMin: 50 23:01:46 -2590.164787 0.0024 MDMin: 51 23:01:47 -2590.164801 0.0033 MDMin: 52 23:01:47 -2590.164810 0.0023 MDMin: 53 23:01:47 -2590.164817 0.0016 MDMin: 54 23:01:48 -2590.164829 0.0019 MDMin: 55 23:01:48 -2590.164841 0.0029 MDMin: 56 23:01:48 -2590.164848 0.0021 MDMin: 57 23:01:48 -2590.164853 0.0012 MDMin: 58 23:01:49 -2590.164863 0.0014 MDMin: 59 23:01:49 -2590.164876 0.0025 MDMin: 60 23:01:50 -2590.164882 0.0023 MDMin: 61 23:01:50 -2590.164885 0.0008 Optimization terminated successfully. Current function value: 2590.157697 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8915326518 Migration Energy: 2.05795896339 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:01:59 -4481.320622 3.5801 MDMin: 1 23:01:59 -4482.070199 1.5276 MDMin: 2 23:02:00 -4482.309677 0.9301 MDMin: 3 23:02:00 -4482.392023 0.4436 MDMin: 4 23:02:01 -4482.423698 0.4045 MDMin: 5 23:02:01 -4482.438522 0.2057 MDMin: 6 23:02:02 -4482.447508 0.1356 MDMin: 7 23:02:02 -4482.452477 0.0662 MDMin: 8 23:02:03 -4482.455769 0.0546 MDMin: 9 23:02:04 -4482.457812 0.1034 MDMin: 10 23:02:04 -4482.458535 0.0530 MDMin: 11 23:02:04 -4482.459144 0.0417 MDMin: 12 23:02:05 -4482.459598 0.0409 MDMin: 13 23:02:06 -4482.459915 0.0322 MDMin: 14 23:02:06 -4482.460195 0.0261 MDMin: 15 23:02:07 -4482.460452 0.0407 MDMin: 16 23:02:07 -4482.460648 0.0433 MDMin: 17 23:02:08 -4482.460791 0.0309 MDMin: 18 23:02:08 -4482.460926 0.0211 MDMin: 19 23:02:09 -4482.461059 0.0179 MDMin: 20 23:02:09 -4482.461170 0.0153 MDMin: 21 23:02:10 -4482.461257 0.0131 MDMin: 22 23:02:10 -4482.461340 0.0135 MDMin: 23 23:02:11 -4482.461422 0.0144 MDMin: 24 23:02:12 -4482.461490 0.0134 MDMin: 25 23:02:12 -4482.461548 0.0106 MDMin: 26 23:02:13 -4482.461608 0.0087 MDMin: 27 23:02:13 -4482.461668 0.0100 MDMin: 28 23:02:14 -4482.461719 0.0076 MDMin: 29 23:02:15 -4482.461763 0.0070 MDMin: 30 23:02:15 -4482.461809 0.0059 MDMin: 31 23:02:16 -4482.461856 0.0070 MDMin: 32 23:02:16 -4482.461895 0.0056 MDMin: 33 23:02:17 -4482.461930 0.0050 MDMin: 34 23:02:18 -4482.461967 0.0047 MDMin: 35 23:02:18 -4482.462005 0.0053 MDMin: 36 23:02:19 -4482.462036 0.0046 MDMin: 37 23:02:19 -4482.462063 0.0038 MDMin: 38 23:02:20 -4482.462094 0.0039 MDMin: 39 23:02:20 -4482.462124 0.0043 MDMin: 40 23:02:21 -4482.462148 0.0038 MDMin: 41 23:02:21 -4482.462170 0.0031 MDMin: 42 23:02:22 -4482.462196 0.0033 MDMin: 43 23:02:23 -4482.462221 0.0037 MDMin: 44 23:02:23 -4482.462240 0.0032 MDMin: 45 23:02:24 -4482.462258 0.0027 MDMin: 46 23:02:24 -4482.462280 0.0029 MDMin: 47 23:02:25 -4482.462301 0.0033 MDMin: 48 23:02:25 -4482.462316 0.0028 MDMin: 49 23:02:26 -4482.462331 0.0023 MDMin: 50 23:02:26 -4482.462349 0.0025 MDMin: 51 23:02:27 -4482.462367 0.0030 MDMin: 52 23:02:28 -4482.462379 0.0024 MDMin: 53 23:02:28 -4482.462391 0.0020 MDMin: 54 23:02:29 -4482.462407 0.0022 MDMin: 55 23:02:29 -4482.462422 0.0027 MDMin: 56 23:02:30 -4482.462432 0.0021 MDMin: 57 23:02:31 -4482.462442 0.0017 MDMin: 58 23:02:31 -4482.462455 0.0020 MDMin: 59 23:02:32 -4482.462468 0.0024 MDMin: 60 23:02:32 -4482.462477 0.0019 MDMin: 61 23:02:33 -4482.462485 0.0015 MDMin: 62 23:02:34 -4482.462497 0.0017 MDMin: 63 23:02:34 -4482.462508 0.0022 MDMin: 64 23:02:35 -4482.462516 0.0017 MDMin: 65 23:02:35 -4482.462522 0.0013 MDMin: 66 23:02:36 -4482.462532 0.0015 MDMin: 67 23:02:36 -4482.462543 0.0020 MDMin: 68 23:02:37 -4482.462549 0.0015 MDMin: 69 23:02:38 -4482.462554 0.0011 MDMin: 70 23:02:38 -4482.462563 0.0013 MDMin: 71 23:02:39 -4482.462573 0.0019 MDMin: 72 23:02:39 -4482.462578 0.0014 MDMin: 73 23:02:40 -4482.462583 0.0009 Optimization terminated successfully. Current function value: 4482.455364 Iterations: 15 Function evaluations: 30 Formation Energy: 1.89074630423 Migration Energy: 2.055700194 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 2.064743385357815, 1.8932536179170256] [5, 2.057958963389865, 1.8915326518026632] [6, 2.0557001939978363, 1.8907463042287418] [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: [2.064743385357815, 2.057958963389865] Fitting Results: (array([2.05084088, 0.88976026]), 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: [2.057958963389865, 2.0557001939978363] Fitting Results: (array([2.05259749, 0.67018433]), 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: [2.064743385357815, 2.057958963389865, 2.0557001939978363] Fitting Results: (array([2.05161346, 0.83392255]), array([1.67240558e-07]), 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: [1.8932536179170256, 1.8915326518026632] Fitting Results: (array([1.88972705, 0.22570047]), 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: [1.8915326518026632, 1.8907463042287418] Fitting Results: (array([1.88966616, 0.23331192]), 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: [1.8932536179170256, 1.8915326518026632, 1.8907463042287418] Fitting Results: (array([1.88970027, 0.22763605]), array([2.00958413e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [2.0525974887890057, 0.0009840473858593198] Vacancy Formation Energy: [1.8896661564623667, 3.432986973863018e-05] FIRE Uncertainty: 3.87233967558e-06 [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" 2.0525974887890057 "source-unit" "eV" "source-std-uncert-value" 0.0009840473858593198 } "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" 3.9211406335200003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211406335200003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211406335200003 "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" [ "Pd" ] } } { "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" 1.8896661564623667 "source-unit" "eV" "source-std-uncert-value" 3.432986973863018e-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" 3.9211406335200003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211406335200003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211406335200003 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -20.794446400866867 "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" 3.9211406335200003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9211406335200003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9211406335200003 "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" [ "Pd" ] } } ]