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 EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [3.920081233978273] 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 16:21:29 -1468.321785 2.008843 MDMin: 1 16:21:30 -1468.611181 1.410512 MDMin: 2 16:21:30 -1468.950086 0.273819 MDMin: 3 16:21:32 -1469.038348 0.145534 MDMin: 4 16:21:33 -1469.055679 0.067223 MDMin: 5 16:21:34 -1469.064539 0.070130 MDMin: 6 16:21:35 -1469.070078 0.060383 MDMin: 7 16:21:36 -1469.072763 0.067041 MDMin: 8 16:21:37 -1469.076026 0.023994 MDMin: 9 16:21:38 -1469.077679 0.021383 MDMin: 10 16:21:39 -1469.079415 0.021305 MDMin: 11 16:21:40 -1469.080840 0.044637 MDMin: 12 16:21:41 -1469.081307 0.049016 MDMin: 13 16:21:41 -1469.081399 0.027521 MDMin: 14 16:21:42 -1469.081674 0.019704 MDMin: 15 16:21:43 -1469.081912 0.015654 MDMin: 16 16:21:44 -1469.082128 0.017037 MDMin: 17 16:21:45 -1469.082306 0.017874 MDMin: 18 16:21:45 -1469.082434 0.011028 MDMin: 19 16:21:46 -1469.082540 0.008774 MDMin: 20 16:21:47 -1469.082644 0.008785 MDMin: 21 16:21:47 -1469.082751 0.009270 MDMin: 22 16:21:48 -1469.082816 0.007697 MDMin: 23 16:21:49 -1469.082865 0.006094 MDMin: 24 16:21:50 -1469.082926 0.006000 MDMin: 25 16:21:50 -1469.082976 0.005541 MDMin: 26 16:21:51 -1469.083022 0.005546 MDMin: 27 16:21:52 -1469.083049 0.004319 MDMin: 28 16:21:52 -1469.083076 0.004651 MDMin: 29 16:21:53 -1469.083107 0.004079 MDMin: 30 16:21:54 -1469.083140 0.004301 MDMin: 31 16:21:55 -1469.083152 0.003776 MDMin: 32 16:21:55 -1469.083165 0.003199 MDMin: 33 16:21:56 -1469.083185 0.003334 MDMin: 34 16:21:56 -1469.083200 0.003433 MDMin: 35 16:21:57 -1469.083213 0.002400 MDMin: 36 16:21:57 -1469.083220 0.002215 MDMin: 37 16:21:58 -1469.083230 0.002680 MDMin: 38 16:21:58 -1469.083240 0.003074 MDMin: 39 16:21:59 -1469.083254 0.002269 MDMin: 40 16:21:59 -1469.083259 0.002291 MDMin: 41 16:22:00 -1469.083264 0.001646 MDMin: 42 16:22:01 -1469.083269 0.002351 MDMin: 43 16:22:01 -1469.083276 0.002927 MDMin: 44 16:22:02 -1469.083284 0.001775 MDMin: 45 16:22:03 -1469.083289 0.001796 MDMin: 46 16:22:03 -1469.083293 0.001512 MDMin: 47 16:22:04 -1469.083296 0.001970 MDMin: 48 16:22:04 -1469.083300 0.002018 MDMin: 49 16:22:05 -1469.083304 0.002170 MDMin: 50 16:22:05 -1469.083307 0.001959 MDMin: 51 16:22:06 -1469.083311 0.001000 MDMin: 52 16:22:06 -1469.083314 0.002120 MDMin: 53 16:22:07 -1469.083319 0.001953 MDMin: 54 16:22:07 -1469.083321 0.001454 MDMin: 55 16:22:07 -1469.083323 0.001658 MDMin: 56 16:22:08 -1469.083325 0.000925 Optimization terminated successfully. Current function value: 1469.077308 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5426842100214344 Migration Energy: 0.7293378808699345 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:22:15 -2876.202671 2.011638 MDMin: 1 16:22:16 -2876.492849 1.411112 MDMin: 2 16:22:17 -2876.831697 0.272020 MDMin: 3 16:22:18 -2876.919573 0.148424 MDMin: 4 16:22:18 -2876.937116 0.067825 MDMin: 5 16:22:19 -2876.946085 0.072442 MDMin: 6 16:22:20 -2876.951810 0.062992 MDMin: 7 16:22:20 -2876.954423 0.069961 MDMin: 8 16:22:21 -2876.957738 0.023909 MDMin: 9 16:22:22 -2876.959455 0.021682 MDMin: 10 16:22:22 -2876.961310 0.023372 MDMin: 11 16:22:23 -2876.962884 0.054521 MDMin: 12 16:22:23 -2876.963443 0.052378 MDMin: 13 16:22:24 -2876.963567 0.028847 MDMin: 14 16:22:24 -2876.963939 0.020215 MDMin: 15 16:22:25 -2876.964308 0.020249 MDMin: 16 16:22:25 -2876.964654 0.025251 MDMin: 17 16:22:26 -2876.964913 0.021559 MDMin: 18 16:22:26 -2876.965092 0.011586 MDMin: 19 16:22:27 -2876.965292 0.012062 MDMin: 20 16:22:27 -2876.965511 0.014240 MDMin: 21 16:22:28 -2876.965674 0.014660 MDMin: 22 16:22:28 -2876.965787 0.009121 MDMin: 23 16:22:29 -2876.965898 0.007526 MDMin: 24 16:22:30 -2876.966023 0.008142 MDMin: 25 16:22:30 -2876.966150 0.010445 MDMin: 26 16:22:30 -2876.966217 0.008054 MDMin: 27 16:22:31 -2876.966279 0.005302 MDMin: 28 16:22:31 -2876.966350 0.005186 MDMin: 29 16:22:32 -2876.966429 0.006156 MDMin: 30 16:22:33 -2876.966496 0.008435 MDMin: 31 16:22:33 -2876.966525 0.004291 MDMin: 32 16:22:34 -2876.966564 0.003826 MDMin: 33 16:22:34 -2876.966613 0.003868 MDMin: 34 16:22:35 -2876.966660 0.005991 MDMin: 35 16:22:35 -2876.966689 0.004023 MDMin: 36 16:22:36 -2876.966704 0.003201 MDMin: 37 16:22:36 -2876.966727 0.002997 MDMin: 38 16:22:37 -2876.966760 0.003655 MDMin: 39 16:22:38 -2876.966791 0.005375 MDMin: 40 16:22:38 -2876.966812 0.003634 MDMin: 41 16:22:39 -2876.966818 0.002785 MDMin: 42 16:22:39 -2876.966829 0.002642 MDMin: 43 16:22:40 -2876.966846 0.003249 MDMin: 44 16:22:41 -2876.966861 0.003931 MDMin: 45 16:22:41 -2876.966872 0.002291 MDMin: 46 16:22:42 -2876.966877 0.002006 MDMin: 47 16:22:43 -2876.966886 0.002342 MDMin: 48 16:22:44 -2876.966896 0.003138 MDMin: 49 16:22:44 -2876.966906 0.003692 MDMin: 50 16:22:45 -2876.966913 0.001484 MDMin: 51 16:22:45 -2876.966918 0.001982 MDMin: 52 16:22:46 -2876.966923 0.002272 MDMin: 53 16:22:46 -2876.966930 0.001150 MDMin: 54 16:22:47 -2876.966935 0.001782 MDMin: 55 16:22:47 -2876.966939 0.001653 MDMin: 56 16:22:48 -2876.966943 0.001052 MDMin: 57 16:22:49 -2876.966946 0.002075 MDMin: 58 16:22:50 -2876.966951 0.002335 MDMin: 59 16:22:50 -2876.966955 0.000989 Optimization terminated successfully. Current function value: 2876.960935 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5389822477218331 Migration Energy: 0.7287721031780166 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:22:58 -4976.482138 2.013290 MDMin: 1 16:22:59 -4976.772757 1.411653 MDMin: 2 16:23:00 -4977.111693 0.271355 MDMin: 3 16:23:01 -4977.199356 0.149699 MDMin: 4 16:23:01 -4977.216965 0.067818 MDMin: 5 16:23:02 -4977.226010 0.072303 MDMin: 6 16:23:02 -4977.231814 0.063242 MDMin: 7 16:23:03 -4977.234382 0.070936 MDMin: 8 16:23:03 -4977.237761 0.023938 MDMin: 9 16:23:04 -4977.239488 0.021871 MDMin: 10 16:23:05 -4977.241352 0.022004 MDMin: 11 16:23:05 -4977.242935 0.051806 MDMin: 12 16:23:06 -4977.243572 0.056162 MDMin: 13 16:23:06 -4977.243707 0.030820 MDMin: 14 16:23:07 -4977.244103 0.021500 MDMin: 15 16:23:07 -4977.244486 0.020451 MDMin: 16 16:23:08 -4977.244849 0.024674 MDMin: 17 16:23:08 -4977.245148 0.022786 MDMin: 18 16:23:09 -4977.245361 0.013279 MDMin: 19 16:23:09 -4977.245578 0.013022 MDMin: 20 16:23:10 -4977.245822 0.014210 MDMin: 21 16:23:11 -4977.246019 0.014664 MDMin: 22 16:23:12 -4977.246169 0.011215 MDMin: 23 16:23:13 -4977.246305 0.008378 MDMin: 24 16:23:13 -4977.246450 0.008269 MDMin: 25 16:23:14 -4977.246608 0.009992 MDMin: 26 16:23:15 -4977.246716 0.009142 MDMin: 27 16:23:15 -4977.246800 0.006171 MDMin: 28 16:23:16 -4977.246894 0.005596 MDMin: 29 16:23:16 -4977.246998 0.006251 MDMin: 30 16:23:17 -4977.247096 0.007833 MDMin: 31 16:23:17 -4977.247150 0.005370 MDMin: 32 16:23:18 -4977.247207 0.004112 MDMin: 33 16:23:19 -4977.247275 0.004672 MDMin: 34 16:23:20 -4977.247345 0.005077 MDMin: 35 16:23:21 -4977.247400 0.005179 MDMin: 36 16:23:22 -4977.247430 0.003294 MDMin: 37 16:23:23 -4977.247473 0.003474 MDMin: 38 16:23:24 -4977.247521 0.003235 MDMin: 39 16:23:25 -4977.247572 0.004450 MDMin: 40 16:23:26 -4977.247597 0.002729 MDMin: 41 16:23:27 -4977.247620 0.002733 MDMin: 42 16:23:27 -4977.247647 0.002684 MDMin: 43 16:23:28 -4977.247684 0.003340 MDMin: 44 16:23:29 -4977.247714 0.003539 MDMin: 45 16:23:29 -4977.247730 0.002217 MDMin: 46 16:23:30 -4977.247745 0.002340 MDMin: 47 16:23:31 -4977.247768 0.002764 MDMin: 48 16:23:31 -4977.247791 0.003477 MDMin: 49 16:23:32 -4977.247809 0.002215 MDMin: 50 16:23:32 -4977.247817 0.002266 MDMin: 51 16:23:33 -4977.247829 0.002311 MDMin: 52 16:23:33 -4977.247847 0.003133 MDMin: 53 16:23:34 -4977.247862 0.004257 MDMin: 54 16:23:34 -4977.247876 0.001862 MDMin: 55 16:23:35 -4977.247882 0.001353 MDMin: 56 16:23:36 -4977.247891 0.002078 MDMin: 57 16:23:37 -4977.247901 0.002923 MDMin: 58 16:23:38 -4977.247916 0.002800 MDMin: 59 16:23:39 -4977.247926 0.002434 MDMin: 60 16:23:39 -4977.247929 0.001802 MDMin: 61 16:23:40 -4977.247935 0.000893 Optimization terminated successfully. Current function value: 4977.241914 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5373982658720706 Migration Energy: 0.7284205375290185 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7293378808699345, 1.5426842100214344] [5, 0.7287721031780166, 1.5389822477218331] [6, 0.7284205375290185, 1.5373982658720706] [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: [0.7293378808699345, 0.7287721031780166] Fitting Results: (array([0.7281785 , 0.07420035]), 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: [0.7287721031780166, 0.7284205375290185] Fitting Results: (array([0.72793762, 0.10431069]), 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: [0.7293378808699345, 0.7287721031780166, 0.7284205375290185] Fitting Results: (array([0.72807256, 0.08185735]), array([3.14487423e-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: [1.5426842100214344, 1.5389822477218331] Fitting Results: (array([1.53509822, 0.48550325]), 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: [1.5389822477218331, 1.5373982658720706] Fitting Results: (array([1.53522247, 0.46997264]), 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: [1.5426842100214344, 1.5389822477218331, 1.5373982658720706] Fitting Results: (array([1.53515287, 0.48155385]), array([8.36660911e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7279376176814938, 0.00013493981965351232] Vacancy Formation Energy: [1.5352224666278915, 6.960063860295129e-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" 0.7279376176814938 "source-unit" "eV" "source-std-uncert-value" 0.00013493981965351232 } "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" 3.920081233978273 "source-unit" "angstrom" } "host-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-c" { "source-value" 3.920081233978273 "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" 1.5352224666278915 "source-unit" "eV" "source-std-uncert-value" 6.960063860295129e-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" 3.920081233978273 "source-unit" "angstrom" } "host-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-c" { "source-value" 3.920081233978273 "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" -23.07998949024629 "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" 3.920081233978273 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.920081233978273 "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" ] } } ]