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: Ag EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000 fcc [4.089999961853028] 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 12:02:51 -724.383936 1.6701 MDMin: 1 12:02:51 -724.582422 1.2610 MDMin: 2 12:02:52 -724.860175 0.3966 MDMin: 3 12:02:53 -724.954907 0.1355 MDMin: 4 12:02:53 -724.975681 0.1311 MDMin: 5 12:02:54 -724.983984 0.0506 MDMin: 6 12:02:55 -724.990281 0.0496 MDMin: 7 12:02:56 -724.995609 0.0424 MDMin: 8 12:02:57 -724.999375 0.0673 MDMin: 9 12:02:57 -725.001080 0.0528 MDMin: 10 12:02:58 -725.002178 0.0248 MDMin: 11 12:02:59 -725.003437 0.0233 MDMin: 12 12:03:01 -725.004765 0.0411 MDMin: 13 12:03:02 -725.005865 0.0605 MDMin: 14 12:03:02 -725.006433 0.0368 MDMin: 15 12:03:03 -725.006870 0.0189 MDMin: 16 12:03:04 -725.007407 0.0164 MDMin: 17 12:03:05 -725.008014 0.0196 MDMin: 18 12:03:06 -725.008539 0.0272 MDMin: 19 12:03:07 -725.008858 0.0232 MDMin: 20 12:03:08 -725.009084 0.0106 MDMin: 21 12:03:08 -725.009375 0.0099 MDMin: 22 12:03:10 -725.009724 0.0122 MDMin: 23 12:03:10 -725.010067 0.0222 MDMin: 24 12:03:11 -725.010266 0.0231 MDMin: 25 12:03:13 -725.010362 0.0073 MDMin: 26 12:03:13 -725.010513 0.0071 MDMin: 27 12:03:14 -725.010710 0.0065 MDMin: 28 12:03:15 -725.010930 0.0063 MDMin: 29 12:03:16 -725.011144 0.0076 MDMin: 30 12:03:17 -725.011306 0.0191 MDMin: 31 12:03:18 -725.011325 0.0109 MDMin: 32 12:03:19 -725.011373 0.0051 MDMin: 33 12:03:19 -725.011413 0.0042 MDMin: 34 12:03:20 -725.011466 0.0038 MDMin: 35 12:03:21 -725.011522 0.0037 MDMin: 36 12:03:22 -725.011589 0.0052 MDMin: 37 12:03:23 -725.011630 0.0088 MDMin: 38 12:03:24 -725.011642 0.0029 MDMin: 39 12:03:25 -725.011665 0.0027 MDMin: 40 12:03:26 -725.011691 0.0026 MDMin: 41 12:03:27 -725.011723 0.0035 MDMin: 42 12:03:28 -725.011745 0.0064 MDMin: 43 12:03:29 -725.011756 0.0022 MDMin: 44 12:03:29 -725.011765 0.0020 MDMin: 45 12:03:30 -725.011779 0.0020 MDMin: 46 12:03:31 -725.011792 0.0024 MDMin: 47 12:03:32 -725.011808 0.0039 MDMin: 48 12:03:33 -725.011814 0.0022 MDMin: 49 12:03:34 -725.011820 0.0014 MDMin: 50 12:03:35 -725.011825 0.0017 MDMin: 51 12:03:36 -725.011833 0.0020 MDMin: 52 12:03:37 -725.011841 0.0026 MDMin: 53 12:03:38 -725.011848 0.0027 MDMin: 54 12:03:39 -725.011851 0.0011 MDMin: 55 12:03:40 -725.011854 0.0014 MDMin: 56 12:03:41 -725.011859 0.0018 MDMin: 57 12:03:42 -725.011864 0.0024 MDMin: 58 12:03:43 -725.011870 0.0030 MDMin: 59 12:03:44 -725.011874 0.0021 MDMin: 60 12:03:45 -725.011876 0.0012 MDMin: 61 12:03:46 -725.011879 0.0014 MDMin: 62 12:03:47 -725.011881 0.0016 MDMin: 63 12:03:48 -725.011884 0.0017 MDMin: 64 12:03:49 -725.011886 0.0015 MDMin: 65 12:03:50 -725.011888 0.0013 MDMin: 66 12:03:51 -725.011890 0.0013 MDMin: 67 12:03:52 -725.011892 0.0014 MDMin: 68 12:03:53 -725.011893 0.0014 MDMin: 69 12:03:53 -725.011895 0.0006 Optimization terminated successfully. Current function value: 725.007780 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9661989924460386 Migration Energy: 0.7760218912010259 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:03:56 -1419.780539 1.6766 MDMin: 1 12:03:57 -1419.980451 1.2651 MDMin: 2 12:03:58 -1420.259702 0.3969 MDMin: 3 12:03:59 -1420.354627 0.1357 MDMin: 4 12:04:00 -1420.375383 0.1309 MDMin: 5 12:04:01 -1420.383740 0.0510 MDMin: 6 12:04:03 -1420.390038 0.0501 MDMin: 7 12:04:03 -1420.395241 0.0430 MDMin: 8 12:04:04 -1420.398743 0.0682 MDMin: 9 12:04:04 -1420.400231 0.0456 MDMin: 10 12:04:05 -1420.401331 0.0246 MDMin: 11 12:04:05 -1420.402554 0.0237 MDMin: 12 12:04:06 -1420.403790 0.0436 MDMin: 13 12:04:07 -1420.404755 0.0578 MDMin: 14 12:04:08 -1420.405275 0.0307 MDMin: 15 12:04:10 -1420.405758 0.0205 MDMin: 16 12:04:11 -1420.406328 0.0200 MDMin: 17 12:04:12 -1420.406940 0.0223 MDMin: 18 12:04:13 -1420.407438 0.0264 MDMin: 19 12:04:13 -1420.407766 0.0195 MDMin: 20 12:04:14 -1420.408068 0.0130 MDMin: 21 12:04:15 -1420.408428 0.0143 MDMin: 22 12:04:17 -1420.408829 0.0184 MDMin: 23 12:04:18 -1420.409181 0.0263 MDMin: 24 12:04:19 -1420.409398 0.0177 MDMin: 25 12:04:20 -1420.409585 0.0096 MDMin: 26 12:04:21 -1420.409813 0.0095 MDMin: 27 12:04:22 -1420.410075 0.0112 MDMin: 28 12:04:23 -1420.410326 0.0198 MDMin: 29 12:04:25 -1420.410503 0.0173 MDMin: 30 12:04:26 -1420.410610 0.0071 MDMin: 31 12:04:27 -1420.410748 0.0059 MDMin: 32 12:04:28 -1420.410917 0.0069 MDMin: 33 12:04:29 -1420.411100 0.0101 MDMin: 34 12:04:31 -1420.411258 0.0188 MDMin: 35 12:04:32 -1420.411327 0.0051 MDMin: 36 12:04:33 -1420.411401 0.0051 MDMin: 37 12:04:34 -1420.411496 0.0044 MDMin: 38 12:04:34 -1420.411613 0.0060 MDMin: 39 12:04:34 -1420.411723 0.0098 MDMin: 40 12:04:35 -1420.411789 0.0101 MDMin: 41 12:04:36 -1420.411822 0.0036 MDMin: 42 12:04:37 -1420.411870 0.0036 MDMin: 43 12:04:38 -1420.411936 0.0033 MDMin: 44 12:04:41 -1420.412016 0.0034 MDMin: 45 12:04:41 -1420.412094 0.0058 MDMin: 46 12:04:42 -1420.412157 0.0103 MDMin: 47 12:04:43 -1420.412185 0.0031 MDMin: 48 12:04:45 -1420.412213 0.0026 MDMin: 49 12:04:46 -1420.412245 0.0026 MDMin: 50 12:04:47 -1420.412278 0.0045 MDMin: 51 12:04:49 -1420.412307 0.0067 MDMin: 52 12:04:50 -1420.412320 0.0022 MDMin: 53 12:04:51 -1420.412334 0.0021 MDMin: 54 12:04:53 -1420.412353 0.0020 MDMin: 55 12:04:54 -1420.412376 0.0025 MDMin: 56 12:04:54 -1420.412395 0.0043 MDMin: 57 12:04:55 -1420.412408 0.0031 MDMin: 58 12:04:56 -1420.412416 0.0017 MDMin: 59 12:04:57 -1420.412425 0.0017 MDMin: 60 12:04:58 -1420.412439 0.0019 MDMin: 61 12:04:59 -1420.412454 0.0027 MDMin: 62 12:05:00 -1420.412466 0.0046 MDMin: 63 12:05:01 -1420.412473 0.0017 MDMin: 64 12:05:02 -1420.412478 0.0014 MDMin: 65 12:05:03 -1420.412484 0.0016 MDMin: 66 12:05:04 -1420.412493 0.0020 MDMin: 67 12:05:05 -1420.412500 0.0025 MDMin: 68 12:05:06 -1420.412505 0.0019 MDMin: 69 12:05:06 -1420.412508 0.0014 MDMin: 70 12:05:07 -1420.412513 0.0014 MDMin: 71 12:05:07 -1420.412518 0.0018 MDMin: 72 12:05:07 -1420.412524 0.0021 MDMin: 73 12:05:07 -1420.412528 0.0019 MDMin: 74 12:05:09 -1420.412532 0.0013 MDMin: 75 12:05:10 -1420.412534 0.0014 MDMin: 76 12:05:11 -1420.412538 0.0016 MDMin: 77 12:05:12 -1420.412542 0.0019 MDMin: 78 12:05:12 -1420.412545 0.0021 MDMin: 79 12:05:13 -1420.412549 0.0017 MDMin: 80 12:05:15 -1420.412551 0.0014 MDMin: 81 12:05:16 -1420.412553 0.0014 MDMin: 82 12:05:17 -1420.412555 0.0016 MDMin: 83 12:05:17 -1420.412558 0.0017 MDMin: 84 12:05:18 -1420.412560 0.0015 MDMin: 85 12:05:19 -1420.412562 0.0013 MDMin: 86 12:05:20 -1420.412563 0.0013 MDMin: 87 12:05:20 -1420.412565 0.0014 MDMin: 88 12:05:21 -1420.412566 0.0015 MDMin: 89 12:05:23 -1420.412568 0.0015 MDMin: 90 12:05:24 -1420.412569 0.0014 MDMin: 91 12:05:26 -1420.412571 0.0014 MDMin: 92 12:05:27 -1420.412572 0.0014 MDMin: 93 12:05:28 -1420.412574 0.0006 Optimization terminated successfully. Current function value: 1420.408439 Iterations: 15 Function evaluations: 30 Formation Energy: 0.965968481920072 Migration Energy: 0.7755936433152328 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:05:31 -2457.180034 1.6769 MDMin: 1 12:05:32 -2457.380033 1.2651 MDMin: 2 12:05:34 -2457.659227 0.3963 MDMin: 3 12:05:36 -2457.754211 0.1359 MDMin: 4 12:05:38 -2457.775091 0.1313 MDMin: 5 12:05:39 -2457.783510 0.0515 MDMin: 6 12:05:40 -2457.789855 0.0504 MDMin: 7 12:05:41 -2457.795099 0.0431 MDMin: 8 12:05:42 -2457.798622 0.0686 MDMin: 9 12:05:44 -2457.800107 0.0457 MDMin: 10 12:05:45 -2457.801197 0.0247 MDMin: 11 12:05:46 -2457.802401 0.0238 MDMin: 12 12:05:47 -2457.803606 0.0436 MDMin: 13 12:05:49 -2457.804528 0.0570 MDMin: 14 12:05:50 -2457.805014 0.0295 MDMin: 15 12:05:51 -2457.805479 0.0198 MDMin: 16 12:05:52 -2457.806026 0.0198 MDMin: 17 12:05:55 -2457.806603 0.0223 MDMin: 18 12:05:56 -2457.807065 0.0255 MDMin: 19 12:05:57 -2457.807366 0.0182 MDMin: 20 12:05:58 -2457.807655 0.0125 MDMin: 21 12:06:00 -2457.808003 0.0141 MDMin: 22 12:06:01 -2457.808385 0.0184 MDMin: 23 12:06:02 -2457.808705 0.0258 MDMin: 24 12:06:03 -2457.808916 0.0164 MDMin: 25 12:06:04 -2457.809102 0.0094 MDMin: 26 12:06:06 -2457.809330 0.0097 MDMin: 27 12:06:08 -2457.809593 0.0115 MDMin: 28 12:06:09 -2457.809840 0.0200 MDMin: 29 12:06:11 -2457.810016 0.0165 MDMin: 30 12:06:12 -2457.810132 0.0076 MDMin: 31 12:06:13 -2457.810278 0.0056 MDMin: 32 12:06:14 -2457.810458 0.0078 MDMin: 33 12:06:16 -2457.810651 0.0112 MDMin: 34 12:06:17 -2457.810817 0.0189 MDMin: 35 12:06:19 -2457.810901 0.0061 MDMin: 36 12:06:20 -2457.810989 0.0051 MDMin: 37 12:06:21 -2457.811100 0.0043 MDMin: 38 12:06:22 -2457.811238 0.0075 MDMin: 39 12:06:23 -2457.811369 0.0119 MDMin: 40 12:06:24 -2457.811453 0.0121 MDMin: 41 12:06:26 -2457.811502 0.0036 MDMin: 42 12:06:27 -2457.811568 0.0037 MDMin: 43 12:06:28 -2457.811656 0.0033 MDMin: 44 12:06:29 -2457.811762 0.0048 MDMin: 45 12:06:30 -2457.811862 0.0096 MDMin: 46 12:06:31 -2457.811921 0.0100 MDMin: 47 12:06:32 -2457.811944 0.0031 MDMin: 48 12:06:33 -2457.811987 0.0028 MDMin: 49 12:06:34 -2457.812042 0.0029 MDMin: 50 12:06:35 -2457.812112 0.0028 MDMin: 51 12:06:36 -2457.812181 0.0060 MDMin: 52 12:06:36 -2457.812233 0.0094 MDMin: 53 12:06:37 -2457.812248 0.0022 MDMin: 54 12:06:38 -2457.812276 0.0024 MDMin: 55 12:06:39 -2457.812311 0.0021 MDMin: 56 12:06:40 -2457.812353 0.0036 MDMin: 57 12:06:41 -2457.812389 0.0062 MDMin: 58 12:06:41 -2457.812409 0.0038 MDMin: 59 12:06:42 -2457.812424 0.0020 MDMin: 60 12:06:43 -2457.812445 0.0020 MDMin: 61 12:06:44 -2457.812471 0.0027 MDMin: 62 12:06:46 -2457.812498 0.0045 MDMin: 63 12:06:47 -2457.812520 0.0055 MDMin: 64 12:06:48 -2457.812530 0.0018 MDMin: 65 12:06:49 -2457.812544 0.0017 MDMin: 66 12:06:50 -2457.812562 0.0019 MDMin: 67 12:06:50 -2457.812585 0.0025 MDMin: 68 12:06:51 -2457.812606 0.0042 MDMin: 69 12:06:52 -2457.812620 0.0033 MDMin: 70 12:06:52 -2457.812627 0.0015 MDMin: 71 12:06:53 -2457.812637 0.0015 MDMin: 72 12:06:53 -2457.812651 0.0020 MDMin: 73 12:06:54 -2457.812667 0.0028 MDMin: 74 12:06:54 -2457.812683 0.0041 MDMin: 75 12:06:55 -2457.812695 0.0048 MDMin: 76 12:06:56 -2457.812699 0.0012 MDMin: 77 12:06:57 -2457.812705 0.0013 MDMin: 78 12:06:57 -2457.812714 0.0017 MDMin: 79 12:06:58 -2457.812724 0.0023 MDMin: 80 12:06:58 -2457.812734 0.0037 MDMin: 81 12:06:59 -2457.812740 0.0026 MDMin: 82 12:06:59 -2457.812743 0.0012 MDMin: 83 12:07:00 -2457.812748 0.0014 MDMin: 84 12:07:00 -2457.812754 0.0018 MDMin: 85 12:07:01 -2457.812762 0.0024 MDMin: 86 12:07:02 -2457.812769 0.0032 MDMin: 87 12:07:02 -2457.812776 0.0023 MDMin: 88 12:07:03 -2457.812779 0.0011 MDMin: 89 12:07:04 -2457.812782 0.0014 MDMin: 90 12:07:04 -2457.812787 0.0017 MDMin: 91 12:07:05 -2457.812792 0.0023 MDMin: 92 12:07:06 -2457.812797 0.0024 MDMin: 93 12:07:07 -2457.812800 0.0013 MDMin: 94 12:07:08 -2457.812802 0.0012 MDMin: 95 12:07:08 -2457.812804 0.0014 MDMin: 96 12:07:09 -2457.812807 0.0017 MDMin: 97 12:07:10 -2457.812810 0.0019 MDMin: 98 12:07:10 -2457.812814 0.0017 MDMin: 99 12:07:11 -2457.812815 0.0012 MDMin: 100 12:07:12 -2457.812817 0.0013 MDMin: 101 12:07:12 -2457.812819 0.0015 MDMin: 102 12:07:13 -2457.812822 0.0017 MDMin: 103 12:07:14 -2457.812824 0.0017 MDMin: 104 12:07:15 -2457.812826 0.0008 Optimization terminated successfully. Current function value: 2457.808682 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9658821512730356 Migration Energy: 0.7754371807477582 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7760218912010259, 0.9661989924460386] [5, 0.7755936433152328, 0.965968481920072] [6, 0.7754371807477582, 0.9658821512730356] [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: [0.7760218912010259, 0.7755936433152328] Fitting Results: (array([0.77514433, 0.05616366]), 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: [0.7755936433152328, 0.7754371807477582] Fitting Results: (array([0.77522226, 0.04642296]), 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: [0.7760218912010259, 0.7755936433152328, 0.7754371807477582] Fitting Results: (array([0.77517861, 0.05368662]), array([3.29118469e-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: [0.9661989924460386, 0.965968481920072] Fitting Results: (array([0.96572663, 0.03023089]), 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: [0.965968481920072, 0.9658821512730356] Fitting Results: (array([0.96576357, 0.02561459]), 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: [0.9661989924460386, 0.965968481920072, 0.9658821512730356] Fitting Results: (array([0.96574288, 0.02905697]), array([7.39197322e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7752222596385899, 4.36530518926892e-05] Vacancy Formation Energy: [0.9657635652194144, 2.0688008083413756e-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" 0.7752222596385899 "source-unit" "eV" "source-std-uncert-value" 4.36530518926892e-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" 4.089999961853028 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999961853028 "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" [ "Ag" ] } } { "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" 0.9657635652194144 "source-unit" "eV" "source-std-uncert-value" 2.0688008083413756e-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" 4.089999961853028 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999961853028 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.400000006264753 "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" 4.089999961853028 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089999961853028 "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" [ "Ag" ] } } ]