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_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005 fcc [4.08964262008667] 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 12:02:50 -724.336000 1.7158 MDMin: 1 12:02:50 -724.548447 1.3131 MDMin: 2 12:02:50 -724.860976 0.4557 MDMin: 3 12:02:50 -724.980566 0.1437 MDMin: 4 12:02:50 -725.010540 0.1414 MDMin: 5 12:02:50 -725.022831 0.0594 MDMin: 6 12:02:50 -725.031051 0.0567 MDMin: 7 12:02:51 -725.037739 0.0409 MDMin: 8 12:02:51 -725.042604 0.0566 MDMin: 9 12:02:51 -725.045551 0.0451 MDMin: 10 12:02:52 -725.047437 0.0255 MDMin: 11 12:02:52 -725.049148 0.0247 MDMin: 12 12:02:52 -725.050971 0.0277 MDMin: 13 12:02:52 -725.052623 0.0433 MDMin: 14 12:02:53 -725.053587 0.0460 MDMin: 15 12:02:53 -725.054083 0.0156 MDMin: 16 12:02:53 -725.054770 0.0152 MDMin: 17 12:02:54 -725.055631 0.0146 MDMin: 18 12:02:54 -725.056565 0.0208 MDMin: 19 12:02:55 -725.057303 0.0304 MDMin: 20 12:02:56 -725.057581 0.0124 MDMin: 21 12:02:57 -725.057924 0.0118 MDMin: 22 12:02:57 -725.058376 0.0113 MDMin: 23 12:02:58 -725.058894 0.0121 MDMin: 24 12:02:58 -725.059380 0.0173 MDMin: 25 12:02:59 -725.059623 0.0166 MDMin: 26 12:03:00 -725.059735 0.0088 MDMin: 27 12:03:01 -725.059910 0.0084 MDMin: 28 12:03:01 -725.060163 0.0079 MDMin: 29 12:03:01 -725.060459 0.0075 MDMin: 30 12:03:02 -725.060764 0.0092 MDMin: 31 12:03:02 -725.060960 0.0185 MDMin: 32 12:03:02 -725.060993 0.0085 MDMin: 33 12:03:03 -725.061075 0.0064 MDMin: 34 12:03:03 -725.061153 0.0058 MDMin: 35 12:03:04 -725.061246 0.0053 MDMin: 36 12:03:05 -725.061345 0.0054 MDMin: 37 12:03:06 -725.061434 0.0066 MDMin: 38 12:03:07 -725.061487 0.0056 MDMin: 39 12:03:08 -725.061525 0.0041 MDMin: 40 12:03:08 -725.061576 0.0041 MDMin: 41 12:03:09 -725.061634 0.0038 MDMin: 42 12:03:10 -725.061687 0.0045 MDMin: 43 12:03:11 -725.061733 0.0059 MDMin: 44 12:03:12 -725.061756 0.0032 MDMin: 45 12:03:12 -725.061781 0.0028 MDMin: 46 12:03:13 -725.061813 0.0028 MDMin: 47 12:03:14 -725.061843 0.0026 MDMin: 48 12:03:15 -725.061880 0.0037 MDMin: 49 12:03:16 -725.061902 0.0039 MDMin: 50 12:03:17 -725.061909 0.0021 MDMin: 51 12:03:18 -725.061923 0.0020 MDMin: 52 12:03:19 -725.061940 0.0019 MDMin: 53 12:03:19 -725.061959 0.0021 MDMin: 54 12:03:20 -725.061981 0.0022 MDMin: 55 12:03:21 -725.061994 0.0034 MDMin: 56 12:03:22 -725.061998 0.0016 MDMin: 57 12:03:22 -725.062005 0.0014 MDMin: 58 12:03:23 -725.062012 0.0014 MDMin: 59 12:03:25 -725.062018 0.0014 MDMin: 60 12:03:25 -725.062025 0.0016 MDMin: 61 12:03:26 -725.062031 0.0015 MDMin: 62 12:03:28 -725.062034 0.0013 MDMin: 63 12:03:28 -725.062038 0.0010 MDMin: 64 12:03:29 -725.062043 0.0013 MDMin: 65 12:03:30 -725.062047 0.0016 MDMin: 66 12:03:31 -725.062053 0.0018 MDMin: 67 12:03:32 -725.062055 0.0013 MDMin: 68 12:03:33 -725.062059 0.0008 Optimization terminated successfully. Current function value: 725.058591 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0986311681676852 Migration Energy: 0.5926544333037782 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:03:38 -1419.734241 1.7184 MDMin: 1 12:03:39 -1419.947290 1.3144 MDMin: 2 12:03:40 -1420.260260 0.4548 MDMin: 3 12:03:41 -1420.379703 0.1433 MDMin: 4 12:03:42 -1420.409572 0.1411 MDMin: 5 12:03:43 -1420.421910 0.0593 MDMin: 6 12:03:44 -1420.430121 0.0569 MDMin: 7 12:03:44 -1420.436699 0.0418 MDMin: 8 12:03:45 -1420.441281 0.0578 MDMin: 9 12:03:46 -1420.443977 0.0426 MDMin: 10 12:03:48 -1420.445676 0.0243 MDMin: 11 12:03:49 -1420.447313 0.0236 MDMin: 12 12:03:51 -1420.449045 0.0271 MDMin: 13 12:03:52 -1420.450602 0.0430 MDMin: 14 12:03:53 -1420.451493 0.0435 MDMin: 15 12:03:54 -1420.451964 0.0146 MDMin: 16 12:03:55 -1420.452630 0.0143 MDMin: 17 12:03:55 -1420.453474 0.0138 MDMin: 18 12:03:56 -1420.454416 0.0205 MDMin: 19 12:03:57 -1420.455209 0.0323 MDMin: 20 12:03:58 -1420.455545 0.0131 MDMin: 21 12:04:00 -1420.455880 0.0116 MDMin: 22 12:04:00 -1420.456328 0.0112 MDMin: 23 12:04:01 -1420.456878 0.0115 MDMin: 24 12:04:02 -1420.457446 0.0158 MDMin: 25 12:04:02 -1420.457865 0.0254 MDMin: 26 12:04:03 -1420.458032 0.0094 MDMin: 27 12:04:04 -1420.458271 0.0087 MDMin: 28 12:04:05 -1420.458580 0.0085 MDMin: 29 12:04:06 -1420.458970 0.0079 MDMin: 30 12:04:07 -1420.459383 0.0099 MDMin: 31 12:04:08 -1420.459718 0.0239 MDMin: 32 12:04:09 -1420.459803 0.0067 MDMin: 33 12:04:10 -1420.459946 0.0065 MDMin: 34 12:04:10 -1420.460139 0.0062 MDMin: 35 12:04:11 -1420.460355 0.0061 MDMin: 36 12:04:12 -1420.460595 0.0071 MDMin: 37 12:04:13 -1420.460795 0.0164 MDMin: 38 12:04:13 -1420.460846 0.0050 MDMin: 39 12:04:14 -1420.460927 0.0047 MDMin: 40 12:04:15 -1420.461022 0.0046 MDMin: 41 12:04:16 -1420.461148 0.0042 MDMin: 42 12:04:17 -1420.461288 0.0042 MDMin: 43 12:04:17 -1420.461405 0.0098 MDMin: 44 12:04:18 -1420.461460 0.0075 MDMin: 45 12:04:19 -1420.461475 0.0039 MDMin: 46 12:04:20 -1420.461507 0.0034 MDMin: 47 12:04:21 -1420.461553 0.0034 MDMin: 48 12:04:22 -1420.461609 0.0032 MDMin: 49 12:04:23 -1420.461668 0.0048 MDMin: 50 12:04:24 -1420.461715 0.0078 MDMin: 51 12:04:25 -1420.461737 0.0031 MDMin: 52 12:04:26 -1420.461755 0.0026 MDMin: 53 12:04:27 -1420.461784 0.0027 MDMin: 54 12:04:27 -1420.461816 0.0026 MDMin: 55 12:04:29 -1420.461851 0.0031 MDMin: 56 12:04:30 -1420.461881 0.0049 MDMin: 57 12:04:31 -1420.461895 0.0023 MDMin: 58 12:04:32 -1420.461910 0.0021 MDMin: 59 12:04:33 -1420.461929 0.0021 MDMin: 60 12:04:34 -1420.461951 0.0019 MDMin: 61 12:04:35 -1420.461974 0.0027 MDMin: 62 12:04:36 -1420.461991 0.0038 MDMin: 63 12:04:37 -1420.461998 0.0017 MDMin: 64 12:04:38 -1420.462009 0.0017 MDMin: 65 12:04:39 -1420.462022 0.0016 MDMin: 66 12:04:40 -1420.462039 0.0022 MDMin: 67 12:04:40 -1420.462053 0.0031 MDMin: 68 12:04:42 -1420.462066 0.0026 MDMin: 69 12:04:43 -1420.462071 0.0014 MDMin: 70 12:04:44 -1420.462081 0.0013 MDMin: 71 12:04:45 -1420.462089 0.0015 MDMin: 72 12:04:46 -1420.462102 0.0012 MDMin: 73 12:04:46 -1420.462115 0.0013 MDMin: 74 12:04:47 -1420.462126 0.0017 MDMin: 75 12:04:48 -1420.462135 0.0031 MDMin: 76 12:04:50 -1420.462139 0.0011 MDMin: 77 12:04:50 -1420.462143 0.0016 MDMin: 78 12:04:51 -1420.462145 0.0015 MDMin: 79 12:04:53 -1420.462150 0.0010 Optimization terminated successfully. Current function value: 1420.458660 Iterations: 15 Function evaluations: 30 Formation Energy: 1.098232186424866 Migration Energy: 0.5928651779006486 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:04:58 -2457.133671 1.7183 MDMin: 1 12:04:59 -2457.346714 1.3143 MDMin: 2 12:05:00 -2457.659586 0.4545 MDMin: 3 12:05:01 -2457.778825 0.1430 MDMin: 4 12:05:02 -2457.808572 0.1406 MDMin: 5 12:05:03 -2457.820882 0.0591 MDMin: 6 12:05:04 -2457.829139 0.0569 MDMin: 7 12:05:04 -2457.835675 0.0418 MDMin: 8 12:05:05 -2457.840228 0.0579 MDMin: 9 12:05:07 -2457.842861 0.0424 MDMin: 10 12:05:08 -2457.844520 0.0242 MDMin: 11 12:05:09 -2457.846090 0.0234 MDMin: 12 12:05:10 -2457.847763 0.0271 MDMin: 13 12:05:11 -2457.849298 0.0429 MDMin: 14 12:05:12 -2457.850128 0.0412 MDMin: 15 12:05:14 -2457.850593 0.0144 MDMin: 16 12:05:15 -2457.851229 0.0141 MDMin: 17 12:05:16 -2457.852050 0.0135 MDMin: 18 12:05:16 -2457.852944 0.0202 MDMin: 19 12:05:18 -2457.853705 0.0320 MDMin: 20 12:05:19 -2457.854022 0.0121 MDMin: 21 12:05:20 -2457.854340 0.0111 MDMin: 22 12:05:20 -2457.854765 0.0107 MDMin: 23 12:05:21 -2457.855276 0.0111 MDMin: 24 12:05:22 -2457.855828 0.0158 MDMin: 25 12:05:23 -2457.856213 0.0240 MDMin: 26 12:05:24 -2457.856373 0.0089 MDMin: 27 12:05:24 -2457.856614 0.0082 MDMin: 28 12:05:25 -2457.856929 0.0080 MDMin: 29 12:05:27 -2457.857315 0.0074 MDMin: 30 12:05:28 -2457.857737 0.0087 MDMin: 31 12:05:28 -2457.858106 0.0224 MDMin: 32 12:05:29 -2457.858202 0.0067 MDMin: 33 12:05:30 -2457.858336 0.0061 MDMin: 34 12:05:32 -2457.858518 0.0061 MDMin: 35 12:05:33 -2457.858742 0.0057 MDMin: 36 12:05:35 -2457.858980 0.0067 MDMin: 37 12:05:35 -2457.859201 0.0125 MDMin: 38 12:05:35 -2457.859277 0.0054 MDMin: 39 12:05:36 -2457.859363 0.0048 MDMin: 40 12:05:36 -2457.859480 0.0048 MDMin: 41 12:05:37 -2457.859618 0.0045 MDMin: 42 12:05:38 -2457.859766 0.0051 MDMin: 43 12:05:38 -2457.859896 0.0090 MDMin: 44 12:05:39 -2457.859946 0.0040 MDMin: 45 12:05:40 -2457.860014 0.0039 MDMin: 46 12:05:40 -2457.860100 0.0038 MDMin: 47 12:05:41 -2457.860200 0.0044 MDMin: 48 12:05:42 -2457.860294 0.0077 MDMin: 49 12:05:42 -2457.860351 0.0085 MDMin: 50 12:05:44 -2457.860381 0.0033 MDMin: 51 12:05:45 -2457.860425 0.0032 MDMin: 52 12:05:46 -2457.860486 0.0031 MDMin: 53 12:05:48 -2457.860568 0.0030 MDMin: 54 12:05:49 -2457.860658 0.0029 MDMin: 55 12:05:51 -2457.860748 0.0031 MDMin: 56 12:05:52 -2457.860813 0.0051 MDMin: 57 12:05:53 -2457.860824 0.0029 MDMin: 58 12:05:54 -2457.860850 0.0026 MDMin: 59 12:05:55 -2457.860883 0.0024 MDMin: 60 12:05:56 -2457.860918 0.0024 MDMin: 61 12:05:58 -2457.860959 0.0023 MDMin: 62 12:05:59 -2457.860999 0.0025 MDMin: 63 12:06:00 -2457.861027 0.0028 MDMin: 64 12:06:01 -2457.861040 0.0021 MDMin: 65 12:06:02 -2457.861059 0.0020 MDMin: 66 12:06:03 -2457.861085 0.0020 MDMin: 67 12:06:04 -2457.861114 0.0031 MDMin: 68 12:06:05 -2457.861143 0.0062 MDMin: 69 12:06:06 -2457.861158 0.0031 MDMin: 70 12:06:07 -2457.861170 0.0018 MDMin: 71 12:06:08 -2457.861183 0.0017 MDMin: 72 12:06:09 -2457.861207 0.0017 MDMin: 73 12:06:11 -2457.861226 0.0025 MDMin: 74 12:06:12 -2457.861246 0.0038 MDMin: 75 12:06:12 -2457.861258 0.0022 MDMin: 76 12:06:13 -2457.861267 0.0015 MDMin: 77 12:06:15 -2457.861279 0.0015 MDMin: 78 12:06:16 -2457.861295 0.0015 MDMin: 79 12:06:17 -2457.861309 0.0018 MDMin: 80 12:06:18 -2457.861325 0.0025 MDMin: 81 12:06:20 -2457.861332 0.0014 MDMin: 82 12:06:21 -2457.861338 0.0013 MDMin: 83 12:06:22 -2457.861348 0.0013 MDMin: 84 12:06:23 -2457.861359 0.0014 MDMin: 85 12:06:25 -2457.861369 0.0018 MDMin: 86 12:06:25 -2457.861381 0.0016 MDMin: 87 12:06:26 -2457.861386 0.0013 MDMin: 88 12:06:28 -2457.861393 0.0012 MDMin: 89 12:06:29 -2457.861399 0.0012 MDMin: 90 12:06:29 -2457.861409 0.0011 MDMin: 91 12:06:30 -2457.861417 0.0011 MDMin: 92 12:06:31 -2457.861421 0.0013 MDMin: 93 12:06:32 -2457.861424 0.0010 Optimization terminated successfully. Current function value: 2457.857922 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0986459305236167 Migration Energy: 0.5930132805901849 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5926544333037782, 1.0986311681676852] [5, 0.5928651779006486, 1.098232186424866] [6, 0.5930132805901849, 1.0986459305236167] [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: [0.5926544333037782, 0.5928651779006486] Fitting Results: (array([ 0.59308629, -0.02763864]), 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: [0.5928651779006486, 0.5930132805901849] Fitting Results: (array([ 0.59321672, -0.04394256]), 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: [0.5926544333037782, 0.5928651779006486, 0.5930132805901849] Fitting Results: (array([ 0.59314365, -0.03178469]), array([9.22053747e-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: [1.0986311681676852, 1.098232186424866] Fitting Results: (array([1.09781358, 0.05232547]), 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: [1.098232186424866, 1.0986459305236167] Fitting Results: (array([ 1.09921426, -0.12275924]), 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: [1.0986311681676852, 1.098232186424866, 1.0986459305236167] Fitting Results: (array([1.09842962, 0.00780179]), array([1.06333128e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.593216718350537, 7.306621377478617e-05] Vacancy Formation Energy: [1.099214260329593, 0.000784644219346875] 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" 0.593216718350537 "source-unit" "eV" "source-std-uncert-value" 7.306621377478617e-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" 4.08964262008667 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964262008667 "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" 1.099214260329593 "source-unit" "eV" "source-std-uncert-value" 0.000784644219346875 } "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" 4.08964262008667 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964262008667 "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" -11.399998056921593 "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" 4.08964262008667 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08964262008667 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08964262008667 "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" ] } } ]