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: Al EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 fcc [3.9946082830400003] 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 22:56:39 -835.867559 0.9610 MDMin: 1 22:56:39 -835.940064 0.8342 MDMin: 2 22:56:40 -836.089101 0.5128 MDMin: 3 22:56:40 -836.196276 0.1667 MDMin: 4 22:56:40 -836.244206 0.0572 MDMin: 5 22:56:40 -836.262871 0.0488 MDMin: 6 22:56:41 -836.268415 0.0637 MDMin: 7 22:56:41 -836.269640 0.0417 MDMin: 8 22:56:41 -836.271022 0.0188 MDMin: 9 22:56:41 -836.272469 0.0159 MDMin: 10 22:56:41 -836.274033 0.0146 MDMin: 11 22:56:41 -836.275647 0.0123 MDMin: 12 22:56:42 -836.277210 0.0125 MDMin: 13 22:56:42 -836.278574 0.0214 MDMin: 14 22:56:42 -836.279112 0.0233 MDMin: 15 22:56:42 -836.279189 0.0163 MDMin: 16 22:56:42 -836.279378 0.0094 MDMin: 17 22:56:43 -836.279668 0.0086 MDMin: 18 22:56:43 -836.280065 0.0083 MDMin: 19 22:56:43 -836.280483 0.0077 MDMin: 20 22:56:43 -836.280966 0.0073 MDMin: 21 22:56:43 -836.281454 0.0082 MDMin: 22 22:56:43 -836.281778 0.0134 MDMin: 23 22:56:44 -836.281889 0.0062 MDMin: 24 22:56:44 -836.282051 0.0057 MDMin: 25 22:56:44 -836.282213 0.0056 MDMin: 26 22:56:44 -836.282394 0.0051 MDMin: 27 22:56:44 -836.282583 0.0051 MDMin: 28 22:56:45 -836.282757 0.0084 MDMin: 29 22:56:45 -836.282845 0.0058 MDMin: 30 22:56:45 -836.282894 0.0042 MDMin: 31 22:56:45 -836.282962 0.0041 MDMin: 32 22:56:45 -836.283044 0.0039 MDMin: 33 22:56:46 -836.283144 0.0037 MDMin: 34 22:56:46 -836.283249 0.0034 MDMin: 35 22:56:46 -836.283357 0.0034 MDMin: 36 22:56:46 -836.283449 0.0054 MDMin: 37 22:56:46 -836.283476 0.0029 MDMin: 38 22:56:47 -836.283506 0.0028 MDMin: 39 22:56:47 -836.283572 0.0027 MDMin: 40 22:56:47 -836.283617 0.0026 MDMin: 41 22:56:47 -836.283665 0.0024 MDMin: 42 22:56:47 -836.283714 0.0028 MDMin: 43 22:56:48 -836.283759 0.0037 MDMin: 44 22:56:48 -836.283781 0.0025 MDMin: 45 22:56:48 -836.283791 0.0020 MDMin: 46 22:56:48 -836.283805 0.0019 MDMin: 47 22:56:48 -836.283822 0.0018 MDMin: 48 22:56:49 -836.283843 0.0017 MDMin: 49 22:56:49 -836.283865 0.0020 MDMin: 50 22:56:49 -836.283889 0.0026 MDMin: 51 22:56:49 -836.283908 0.0035 MDMin: 52 22:56:50 -836.283923 0.0020 MDMin: 53 22:56:50 -836.283929 0.0013 MDMin: 54 22:56:50 -836.283937 0.0013 MDMin: 55 22:56:50 -836.283945 0.0014 MDMin: 56 22:56:50 -836.283956 0.0014 MDMin: 57 22:56:51 -836.283967 0.0017 MDMin: 58 22:56:51 -836.283977 0.0020 MDMin: 59 22:56:51 -836.283984 0.0012 MDMin: 60 22:56:51 -836.283988 0.0012 MDMin: 61 22:56:51 -836.283992 0.0010 MDMin: 62 22:56:52 -836.283998 0.0012 MDMin: 63 22:56:52 -836.284003 0.0013 MDMin: 64 22:56:52 -836.284011 0.0015 MDMin: 65 22:56:52 -836.284016 0.0016 MDMin: 66 22:56:52 -836.284022 0.0009 Optimization terminated successfully. Current function value: 836.280800 Iterations: 15 Function evaluations: 30 Formation Energy: 0.951992663452 Migration Energy: 0.407663627033 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:56:57 -1637.374446 0.9614 MDMin: 1 22:56:57 -1637.447003 0.8345 MDMin: 2 22:56:58 -1637.596119 0.5129 MDMin: 3 22:56:58 -1637.703295 0.1666 MDMin: 4 22:56:58 -1637.751161 0.0571 MDMin: 5 22:56:58 -1637.769743 0.0489 MDMin: 6 22:56:59 -1637.775106 0.0626 MDMin: 7 22:56:59 -1637.776237 0.0425 MDMin: 8 22:57:00 -1637.777555 0.0190 MDMin: 9 22:57:00 -1637.778904 0.0161 MDMin: 10 22:57:00 -1637.780336 0.0142 MDMin: 11 22:57:01 -1637.781805 0.0122 MDMin: 12 22:57:01 -1637.783223 0.0123 MDMin: 13 22:57:01 -1637.784485 0.0194 MDMin: 14 22:57:01 -1637.785100 0.0262 MDMin: 15 22:57:02 -1637.785177 0.0176 MDMin: 16 22:57:02 -1637.785365 0.0086 MDMin: 17 22:57:02 -1637.785651 0.0079 MDMin: 18 22:57:03 -1637.786036 0.0076 MDMin: 19 22:57:03 -1637.786455 0.0071 MDMin: 20 22:57:03 -1637.786914 0.0069 MDMin: 21 22:57:03 -1637.787410 0.0075 MDMin: 22 22:57:04 -1637.787825 0.0130 MDMin: 23 22:57:04 -1637.787955 0.0060 MDMin: 24 22:57:04 -1637.788092 0.0057 MDMin: 25 22:57:05 -1637.788263 0.0054 MDMin: 26 22:57:05 -1637.788495 0.0053 MDMin: 27 22:57:05 -1637.788721 0.0050 MDMin: 28 22:57:06 -1637.788943 0.0066 MDMin: 29 22:57:06 -1637.789097 0.0088 MDMin: 30 22:57:06 -1637.789166 0.0045 MDMin: 31 22:57:07 -1637.789258 0.0044 MDMin: 32 22:57:07 -1637.789373 0.0042 MDMin: 33 22:57:08 -1637.789508 0.0040 MDMin: 34 22:57:08 -1637.789663 0.0039 MDMin: 35 22:57:08 -1637.789822 0.0037 MDMin: 36 22:57:08 -1637.789970 0.0045 MDMin: 37 22:57:09 -1637.790034 0.0043 MDMin: 38 22:57:09 -1637.790063 0.0033 MDMin: 39 22:57:09 -1637.790109 0.0032 MDMin: 40 22:57:10 -1637.790168 0.0031 MDMin: 41 22:57:10 -1637.790272 0.0030 MDMin: 42 22:57:10 -1637.790352 0.0028 MDMin: 43 22:57:11 -1637.790440 0.0027 MDMin: 44 22:57:11 -1637.790526 0.0033 MDMin: 45 22:57:11 -1637.790578 0.0031 MDMin: 46 22:57:12 -1637.790591 0.0025 MDMin: 47 22:57:12 -1637.790617 0.0023 MDMin: 48 22:57:12 -1637.790647 0.0023 MDMin: 49 22:57:12 -1637.790685 0.0022 MDMin: 50 22:57:13 -1637.790729 0.0021 MDMin: 51 22:57:13 -1637.790774 0.0022 MDMin: 52 22:57:13 -1637.790819 0.0028 MDMin: 53 22:57:14 -1637.790846 0.0024 MDMin: 54 22:57:14 -1637.790859 0.0018 MDMin: 55 22:57:14 -1637.790877 0.0017 MDMin: 56 22:57:15 -1637.790897 0.0017 MDMin: 57 22:57:15 -1637.790923 0.0016 MDMin: 58 22:57:16 -1637.790950 0.0019 MDMin: 59 22:57:16 -1637.790980 0.0018 MDMin: 60 22:57:16 -1637.791004 0.0025 MDMin: 61 22:57:17 -1637.791019 0.0017 MDMin: 62 22:57:17 -1637.791026 0.0014 MDMin: 63 22:57:17 -1637.791036 0.0013 MDMin: 64 22:57:18 -1637.791048 0.0013 MDMin: 65 22:57:18 -1637.791063 0.0014 MDMin: 66 22:57:18 -1637.791078 0.0018 MDMin: 67 22:57:19 -1637.791096 0.0023 MDMin: 68 22:57:19 -1637.791111 0.0030 MDMin: 69 22:57:19 -1637.791125 0.0023 MDMin: 70 22:57:20 -1637.791131 0.0011 MDMin: 71 22:57:20 -1637.791137 0.0011 MDMin: 72 22:57:20 -1637.791144 0.0012 MDMin: 73 22:57:21 -1637.791153 0.0013 MDMin: 74 22:57:21 -1637.791162 0.0015 MDMin: 75 22:57:21 -1637.791171 0.0016 MDMin: 76 22:57:21 -1637.791177 0.0011 MDMin: 77 22:57:22 -1637.791181 0.0011 MDMin: 78 22:57:22 -1637.791186 0.0010 Optimization terminated successfully. Current function value: 1637.787937 Iterations: 15 Function evaluations: 30 Formation Energy: 0.951905859714 Migration Energy: 0.407559175321 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:57:28 -2833.065248 0.9609 MDMin: 1 22:57:29 -2833.137751 0.8341 MDMin: 2 22:57:29 -2833.286759 0.5127 MDMin: 3 22:57:30 -2833.393925 0.1666 MDMin: 4 22:57:30 -2833.441820 0.0572 MDMin: 5 22:57:31 -2833.460436 0.0488 MDMin: 6 22:57:31 -2833.465771 0.0628 MDMin: 7 22:57:32 -2833.466891 0.0432 MDMin: 8 22:57:32 -2833.468220 0.0191 MDMin: 9 22:57:33 -2833.469562 0.0162 MDMin: 10 22:57:33 -2833.470977 0.0142 MDMin: 11 22:57:34 -2833.472414 0.0122 MDMin: 12 22:57:34 -2833.473824 0.0121 MDMin: 13 22:57:35 -2833.475017 0.0192 MDMin: 14 22:57:35 -2833.475607 0.0250 MDMin: 15 22:57:36 -2833.475675 0.0169 MDMin: 16 22:57:36 -2833.475845 0.0083 MDMin: 17 22:57:37 -2833.476142 0.0077 MDMin: 18 22:57:37 -2833.476472 0.0073 MDMin: 19 22:57:37 -2833.476852 0.0068 MDMin: 20 22:57:38 -2833.477307 0.0066 MDMin: 21 22:57:38 -2833.477766 0.0083 MDMin: 22 22:57:39 -2833.478097 0.0139 MDMin: 23 22:57:39 -2833.478202 0.0055 MDMin: 24 22:57:40 -2833.478341 0.0053 MDMin: 25 22:57:41 -2833.478515 0.0051 MDMin: 26 22:57:41 -2833.478720 0.0049 MDMin: 27 22:57:42 -2833.478984 0.0048 MDMin: 28 22:57:42 -2833.479221 0.0051 MDMin: 29 22:57:43 -2833.479421 0.0073 MDMin: 30 22:57:43 -2833.479504 0.0043 MDMin: 31 22:57:44 -2833.479585 0.0040 MDMin: 32 22:57:44 -2833.479687 0.0039 MDMin: 33 22:57:45 -2833.479812 0.0037 MDMin: 34 22:57:45 -2833.479951 0.0036 MDMin: 35 22:57:46 -2833.480102 0.0035 MDMin: 36 22:57:46 -2833.480243 0.0038 MDMin: 37 22:57:47 -2833.480319 0.0038 MDMin: 38 22:57:47 -2833.480360 0.0031 MDMin: 39 22:57:48 -2833.480417 0.0030 MDMin: 40 22:57:48 -2833.480489 0.0029 MDMin: 41 22:57:49 -2833.480576 0.0028 MDMin: 42 22:57:49 -2833.480672 0.0027 MDMin: 43 22:57:50 -2833.480810 0.0030 MDMin: 44 22:57:50 -2833.480912 0.0045 MDMin: 45 22:57:51 -2833.480985 0.0070 MDMin: 46 22:57:51 -2833.481002 0.0028 MDMin: 47 22:57:52 -2833.481034 0.0023 MDMin: 48 22:57:53 -2833.481072 0.0022 MDMin: 49 22:57:53 -2833.481118 0.0022 MDMin: 50 22:57:54 -2833.481169 0.0021 MDMin: 51 22:57:54 -2833.481227 0.0021 MDMin: 52 22:57:55 -2833.481277 0.0035 MDMin: 53 22:57:55 -2833.481307 0.0023 MDMin: 54 22:57:56 -2833.481325 0.0019 MDMin: 55 22:57:56 -2833.481350 0.0018 MDMin: 56 22:57:57 -2833.481380 0.0018 MDMin: 57 22:57:57 -2833.481417 0.0017 MDMin: 58 22:57:58 -2833.481458 0.0018 MDMin: 59 22:57:58 -2833.481499 0.0023 MDMin: 60 22:57:59 -2833.481532 0.0034 MDMin: 61 22:57:59 -2833.481546 0.0015 MDMin: 62 22:58:00 -2833.481562 0.0015 MDMin: 63 22:58:00 -2833.481582 0.0015 MDMin: 64 22:58:01 -2833.481608 0.0014 MDMin: 65 22:58:01 -2833.481635 0.0018 MDMin: 66 22:58:02 -2833.481666 0.0024 MDMin: 67 22:58:02 -2833.481694 0.0031 MDMin: 68 22:58:03 -2833.481715 0.0020 MDMin: 69 22:58:03 -2833.481724 0.0012 MDMin: 70 22:58:04 -2833.481735 0.0012 MDMin: 71 22:58:04 -2833.481749 0.0012 MDMin: 72 22:58:05 -2833.481766 0.0014 MDMin: 73 22:58:05 -2833.481785 0.0018 MDMin: 74 22:58:06 -2833.481805 0.0023 MDMin: 75 22:58:06 -2833.481824 0.0029 MDMin: 76 22:58:07 -2833.481838 0.0021 MDMin: 77 22:58:07 -2833.481844 0.0013 MDMin: 78 22:58:08 -2833.481851 0.0010 MDMin: 79 22:58:08 -2833.481861 0.0012 MDMin: 80 22:58:09 -2833.481871 0.0013 MDMin: 81 22:58:09 -2833.481884 0.0016 MDMin: 82 22:58:10 -2833.481897 0.0021 MDMin: 83 22:58:10 -2833.481910 0.0025 MDMin: 84 22:58:11 -2833.481920 0.0020 MDMin: 85 22:58:11 -2833.481926 0.0010 Optimization terminated successfully. Current function value: 2833.478663 Iterations: 15 Function evaluations: 30 Formation Energy: 0.95188533515 Migration Energy: 0.407544351321 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.40766362703288905, 0.9519926634516196] [5, 0.4075591753205572, 0.9519058597143157] [6, 0.40754435132066646, 0.9518853351501093] [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: [0.40766362703288905, 0.4075591753205572] Fitting Results: (array([0.40744959, 0.01369859]), 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: [0.4075591753205572, 0.40754435132066646] Fitting Results: (array([0.40752399, 0.00439833]), 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: [0.40766362703288905, 0.4075591753205572, 0.40754435132066646] Fitting Results: (array([0.40748231, 0.01133355]), array([3.0002808e-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: [0.9519926634516196, 0.9519058597143157] Fitting Results: (array([0.95181479, 0.0113841 ]), 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: [0.9519058597143157, 0.9518853351501093] Fitting Results: (array([0.95185714, 0.00608971]), 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: [0.9519926634516196, 0.9519058597143157, 0.9518853351501093] Fitting Results: (array([0.95183342, 0.01003774]), array([9.72308607e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.407523988683454, 5.712687093814369e-05] Vacancy Formation Energy: [0.9518571420674085, 3.64191810833806e-05] FIRE Uncertainty: 2.76295518233e-05 [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" 0.407523988683454 "source-unit" "eV" "source-std-uncert-value" 5.712687093814369e-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" 3.9946082830400003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } } { "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" 0.9518571420674085 "source-unit" "eV" "source-std-uncert-value" 3.64191810833806e-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" 3.9946082830400003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.13945813633105 "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" 3.9946082830400003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946082830400003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946082830400003 "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" [ "Al" ] } } ]