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 EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 fcc [4.04969653487] 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 11:19:03 -857.327021 1.7929 MDMin: 1 11:19:03 -857.554764 1.3555 MDMin: 2 11:19:03 -857.877950 0.4726 MDMin: 3 11:19:03 -857.972583 0.1455 MDMin: 4 11:19:03 -857.985604 0.0937 MDMin: 5 11:19:03 -857.997177 0.0511 MDMin: 6 11:19:04 -858.006074 0.0337 MDMin: 7 11:19:04 -858.012475 0.0244 MDMin: 8 11:19:04 -858.016219 0.0215 MDMin: 9 11:19:04 -858.017373 0.0276 MDMin: 10 11:19:04 -858.017524 0.0212 MDMin: 11 11:19:04 -858.017888 0.0135 MDMin: 12 11:19:04 -858.018347 0.0113 MDMin: 13 11:19:05 -858.018838 0.0098 MDMin: 14 11:19:05 -858.019365 0.0095 MDMin: 15 11:19:05 -858.019887 0.0088 MDMin: 16 11:19:05 -858.020295 0.0142 MDMin: 17 11:19:05 -858.020449 0.0103 MDMin: 18 11:19:05 -858.020518 0.0065 MDMin: 19 11:19:05 -858.020624 0.0062 MDMin: 20 11:19:05 -858.020753 0.0054 MDMin: 21 11:19:05 -858.020892 0.0049 MDMin: 22 11:19:06 -858.021029 0.0046 MDMin: 23 11:19:06 -858.021151 0.0073 MDMin: 24 11:19:06 -858.021197 0.0068 MDMin: 25 11:19:06 -858.021205 0.0048 MDMin: 26 11:19:06 -858.021224 0.0036 MDMin: 27 11:19:06 -858.021249 0.0034 MDMin: 28 11:19:06 -858.021279 0.0030 MDMin: 29 11:19:06 -858.021316 0.0025 MDMin: 30 11:19:06 -858.021350 0.0028 MDMin: 31 11:19:06 -858.021384 0.0044 MDMin: 32 11:19:07 -858.021400 0.0043 MDMin: 33 11:19:07 -858.021405 0.0035 MDMin: 34 11:19:07 -858.021413 0.0019 MDMin: 35 11:19:07 -858.021421 0.0017 MDMin: 36 11:19:07 -858.021429 0.0016 MDMin: 37 11:19:07 -858.021440 0.0015 MDMin: 38 11:19:07 -858.021449 0.0019 MDMin: 39 11:19:07 -858.021458 0.0026 MDMin: 40 11:19:07 -858.021464 0.0014 MDMin: 41 11:19:07 -858.021466 0.0014 MDMin: 42 11:19:08 -858.021469 0.0014 MDMin: 43 11:19:08 -858.021472 0.0013 MDMin: 44 11:19:08 -858.021476 0.0013 MDMin: 45 11:19:08 -858.021480 0.0017 MDMin: 46 11:19:08 -858.021484 0.0021 MDMin: 47 11:19:08 -858.021487 0.0016 MDMin: 48 11:19:08 -858.021490 0.0008 Optimization terminated successfully. Current function value: 858.019765 Iterations: 15 Function evaluations: 30 Formation Energy: 0.634013139158 Migration Energy: 0.303024598708 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:19:11 -1679.230035 1.7958 MDMin: 1 11:19:11 -1679.458423 1.3564 MDMin: 2 11:19:12 -1679.781996 0.4717 MDMin: 3 11:19:12 -1679.876369 0.1447 MDMin: 4 11:19:12 -1679.888961 0.0956 MDMin: 5 11:19:12 -1679.900516 0.0504 MDMin: 6 11:19:12 -1679.909533 0.0343 MDMin: 7 11:19:12 -1679.916184 0.0239 MDMin: 8 11:19:13 -1679.920297 0.0250 MDMin: 9 11:19:13 -1679.921731 0.0417 MDMin: 10 11:19:13 -1679.921898 0.0333 MDMin: 11 11:19:13 -1679.922304 0.0145 MDMin: 12 11:19:14 -1679.922835 0.0115 MDMin: 13 11:19:14 -1679.923398 0.0105 MDMin: 14 11:19:14 -1679.923991 0.0096 MDMin: 15 11:19:15 -1679.924598 0.0088 MDMin: 16 11:19:15 -1679.925080 0.0162 MDMin: 17 11:19:15 -1679.925307 0.0095 MDMin: 18 11:19:15 -1679.925444 0.0071 MDMin: 19 11:19:15 -1679.925616 0.0066 MDMin: 20 11:19:16 -1679.925832 0.0057 MDMin: 21 11:19:16 -1679.926061 0.0055 MDMin: 22 11:19:16 -1679.926298 0.0046 MDMin: 23 11:19:16 -1679.926506 0.0086 MDMin: 24 11:19:16 -1679.926595 0.0092 MDMin: 25 11:19:17 -1679.926619 0.0048 MDMin: 26 11:19:17 -1679.926665 0.0036 MDMin: 27 11:19:17 -1679.926723 0.0036 MDMin: 28 11:19:17 -1679.926794 0.0033 MDMin: 29 11:19:17 -1679.926869 0.0030 MDMin: 30 11:19:17 -1679.926950 0.0041 MDMin: 31 11:19:18 -1679.927011 0.0072 MDMin: 32 11:19:18 -1679.927037 0.0032 MDMin: 33 11:19:18 -1679.927054 0.0020 MDMin: 34 11:19:18 -1679.927076 0.0020 MDMin: 35 11:19:19 -1679.927102 0.0020 MDMin: 36 11:19:19 -1679.927133 0.0018 MDMin: 37 11:19:19 -1679.927162 0.0024 MDMin: 38 11:19:19 -1679.927189 0.0047 MDMin: 39 11:19:19 -1679.927203 0.0040 MDMin: 40 11:19:20 -1679.927208 0.0014 MDMin: 41 11:19:20 -1679.927214 0.0013 MDMin: 42 11:19:20 -1679.927223 0.0012 MDMin: 43 11:19:20 -1679.927233 0.0012 MDMin: 44 11:19:21 -1679.927244 0.0015 MDMin: 45 11:19:21 -1679.927254 0.0026 MDMin: 46 11:19:21 -1679.927262 0.0043 MDMin: 47 11:19:21 -1679.927265 0.0008 Optimization terminated successfully. Current function value: 1679.925533 Iterations: 15 Function evaluations: 30 Formation Energy: 0.632995721395 Migration Energy: 0.302038010543 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:19:25 -2905.348712 1.7964 MDMin: 1 11:19:26 -2905.577234 1.3565 MDMin: 2 11:19:26 -2905.900856 0.4712 MDMin: 3 11:19:26 -2905.995158 0.1445 MDMin: 4 11:19:27 -2906.007648 0.0961 MDMin: 5 11:19:27 -2906.019177 0.0506 MDMin: 6 11:19:27 -2906.028195 0.0343 MDMin: 7 11:19:28 -2906.034905 0.0242 MDMin: 8 11:19:28 -2906.039113 0.0273 MDMin: 9 11:19:28 -2906.040641 0.0494 MDMin: 10 11:19:29 -2906.040812 0.0404 MDMin: 11 11:19:29 -2906.041228 0.0160 MDMin: 12 11:19:29 -2906.041780 0.0117 MDMin: 13 11:19:30 -2906.042354 0.0110 MDMin: 14 11:19:30 -2906.042973 0.0095 MDMin: 15 11:19:30 -2906.043595 0.0092 MDMin: 16 11:19:31 -2906.044080 0.0163 MDMin: 17 11:19:31 -2906.044317 0.0087 MDMin: 18 11:19:31 -2906.044493 0.0070 MDMin: 19 11:19:32 -2906.044708 0.0066 MDMin: 20 11:19:32 -2906.044952 0.0057 MDMin: 21 11:19:32 -2906.045229 0.0054 MDMin: 22 11:19:32 -2906.045490 0.0071 MDMin: 23 11:19:33 -2906.045690 0.0095 MDMin: 24 11:19:33 -2906.045767 0.0042 MDMin: 25 11:19:33 -2906.045855 0.0039 MDMin: 26 11:19:34 -2906.045962 0.0037 MDMin: 27 11:19:34 -2906.046088 0.0037 MDMin: 28 11:19:34 -2906.046217 0.0046 MDMin: 29 11:19:35 -2906.046339 0.0089 MDMin: 30 11:19:35 -2906.046398 0.0078 MDMin: 31 11:19:35 -2906.046426 0.0026 MDMin: 32 11:19:35 -2906.046468 0.0025 MDMin: 33 11:19:36 -2906.046519 0.0025 MDMin: 34 11:19:36 -2906.046581 0.0026 MDMin: 35 11:19:36 -2906.046646 0.0023 MDMin: 36 11:19:37 -2906.046715 0.0035 MDMin: 37 11:19:37 -2906.046766 0.0080 MDMin: 38 11:19:37 -2906.046788 0.0018 MDMin: 39 11:19:38 -2906.046807 0.0018 MDMin: 40 11:19:38 -2906.046829 0.0016 MDMin: 41 11:19:38 -2906.046856 0.0017 MDMin: 42 11:19:39 -2906.046885 0.0026 MDMin: 43 11:19:39 -2906.046912 0.0058 MDMin: 44 11:19:39 -2906.046929 0.0064 MDMin: 45 11:19:40 -2906.046936 0.0013 MDMin: 46 11:19:40 -2906.046945 0.0013 MDMin: 47 11:19:40 -2906.046957 0.0012 MDMin: 48 11:19:41 -2906.046971 0.0013 MDMin: 49 11:19:41 -2906.046987 0.0016 MDMin: 50 11:19:41 -2906.047001 0.0029 MDMin: 51 11:19:42 -2906.047014 0.0049 MDMin: 52 11:19:42 -2906.047019 0.0009 Optimization terminated successfully. Current function value: 2906.045278 Iterations: 15 Function evaluations: 30 Formation Energy: 0.632550441563 Migration Energy: 0.301467157572 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.30302459870836174, 0.6340131391584691] [5, 0.3020380105426739, 0.6329957213945363] [6, 0.30146715757246056, 0.632550441562671] [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: [0.30302459870836174, 0.3020380105426739] Fitting Results: (array([0.3010029 , 0.12938861]), 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: [0.3020380105426739, 0.30146715757246056] Fitting Results: (array([0.30068302, 0.16937396]), 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: [0.30302459870836174, 0.3020380105426739, 0.30146715757246056] Fitting Results: (array([0.30086221, 0.1395568 ]), array([5.54592329e-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: [0.6340131391584691, 0.6329957213945363] Fitting Results: (array([0.63192827, 0.13343184]), 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: [0.6329957213945363, 0.632550441562671] Fitting Results: (array([0.63193879, 0.13211599]), 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: [0.6340131391584691, 0.6329957213945363, 0.632550441562671] Fitting Results: (array([0.6319329 , 0.13309722]), array([6.00593775e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3006830188771127, 0.00018839873006601689] Vacancy Formation Energy: [0.6319387934419772, 4.1556432165504886e-05] FIRE Uncertainty: 4.11359064856e-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" 0.3006830188771127 "source-unit" "eV" "source-std-uncert-value" 0.00018839873006601689 } "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" 4.04969653487 "source-unit" "angstrom" } "host-b" { "source-value" 4.04969653487 "source-unit" "angstrom" } "host-c" { "source-value" 4.04969653487 "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" 0.6319387934419772 "source-unit" "eV" "source-std-uncert-value" 4.1556432165504886e-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" 4.04969653487 "source-unit" "angstrom" } "host-b" { "source-value" 4.04969653487 "source-unit" "angstrom" } "host-c" { "source-value" 4.04969653487 "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" -13.473832195115294 "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" 4.04969653487 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04969653487 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04969653487 "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" ] } } ]