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"
]
}
}
]