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: Au EAM_Dynamo_Zhou_Johnson_Au__MO_468407568810_004 fcc [4.08005429506]
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 13:53:17 -999.913972 1.6516
MDMin: 1 13:53:17 -1000.108970 1.2537
MDMin: 2 13:53:17 -1000.390429 0.4234
MDMin: 3 13:53:18 -1000.494131 0.1322
MDMin: 4 13:53:18 -1000.521405 0.1344
MDMin: 5 13:53:18 -1000.533053 0.0547
MDMin: 6 13:53:18 -1000.540820 0.0562
MDMin: 7 13:53:18 -1000.546958 0.0385
MDMin: 8 13:53:18 -1000.551340 0.0590
MDMin: 9 13:53:18 -1000.554040 0.0407
MDMin: 10 13:53:18 -1000.555744 0.0260
MDMin: 11 13:53:19 -1000.557238 0.0320
MDMin: 12 13:53:19 -1000.558771 0.0308
MDMin: 13 13:53:19 -1000.560105 0.0461
MDMin: 14 13:53:19 -1000.560897 0.0425
MDMin: 15 13:53:19 -1000.561438 0.0198
MDMin: 16 13:53:19 -1000.562089 0.0156
MDMin: 17 13:53:19 -1000.562858 0.0194
MDMin: 18 13:53:19 -1000.563641 0.0283
MDMin: 19 13:53:19 -1000.564219 0.0379
MDMin: 20 13:53:20 -1000.564510 0.0124
MDMin: 21 13:53:20 -1000.564858 0.0110
MDMin: 22 13:53:20 -1000.565289 0.0111
MDMin: 23 13:53:20 -1000.565775 0.0134
MDMin: 24 13:53:20 -1000.566223 0.0226
MDMin: 25 13:53:20 -1000.566463 0.0192
MDMin: 26 13:53:20 -1000.566590 0.0086
MDMin: 27 13:53:20 -1000.566778 0.0080
MDMin: 28 13:53:20 -1000.567019 0.0076
MDMin: 29 13:53:20 -1000.567300 0.0068
MDMin: 30 13:53:21 -1000.567599 0.0069
MDMin: 31 13:53:21 -1000.567875 0.0123
MDMin: 32 13:53:21 -1000.567989 0.0159
MDMin: 33 13:53:21 -1000.568002 0.0116
MDMin: 34 13:53:21 -1000.568037 0.0049
MDMin: 35 13:53:21 -1000.568103 0.0046
MDMin: 36 13:53:21 -1000.568187 0.0044
MDMin: 37 13:53:21 -1000.568283 0.0039
MDMin: 38 13:53:21 -1000.568370 0.0041
MDMin: 39 13:53:21 -1000.568459 0.0095
MDMin: 40 13:53:21 -1000.568483 0.0034
MDMin: 41 13:53:22 -1000.568504 0.0029
MDMin: 42 13:53:22 -1000.568533 0.0028
MDMin: 43 13:53:22 -1000.568569 0.0025
MDMin: 44 13:53:22 -1000.568608 0.0025
MDMin: 45 13:53:22 -1000.568645 0.0042
MDMin: 46 13:53:22 -1000.568664 0.0072
MDMin: 47 13:53:22 -1000.568667 0.0043
MDMin: 48 13:53:22 -1000.568675 0.0019
MDMin: 49 13:53:22 -1000.568687 0.0017
MDMin: 50 13:53:23 -1000.568701 0.0018
MDMin: 51 13:53:23 -1000.568715 0.0019
MDMin: 52 13:53:23 -1000.568728 0.0035
MDMin: 53 13:53:23 -1000.568736 0.0022
MDMin: 54 13:53:23 -1000.568740 0.0014
MDMin: 55 13:53:23 -1000.568747 0.0013
MDMin: 56 13:53:23 -1000.568755 0.0015
MDMin: 57 13:53:23 -1000.568763 0.0020
MDMin: 58 13:53:23 -1000.568774 0.0020
MDMin: 59 13:53:24 -1000.568781 0.0019
MDMin: 60 13:53:24 -1000.568784 0.0013
MDMin: 61 13:53:24 -1000.568787 0.0011
MDMin: 62 13:53:24 -1000.568792 0.0009
Optimization terminated successfully.
Current function value: 1000.565224
Iterations: 15
Function evaluations: 30
Formation Energy: 0.999912212978
Migration Energy: 0.586194891006
Calculating Size 5 ...
Step Time Energy fmax
MDMin: 0 13:53:26 -1958.832194 1.6596
MDMin: 1 13:53:26 -1959.028984 1.2581
MDMin: 2 13:53:27 -1959.312050 0.4223
MDMin: 3 13:53:27 -1959.415971 0.1322
MDMin: 4 13:53:27 -1959.443343 0.1347
MDMin: 5 13:53:27 -1959.454999 0.0548
MDMin: 6 13:53:27 -1959.462693 0.0566
MDMin: 7 13:53:28 -1959.468650 0.0389
MDMin: 8 13:53:28 -1959.472728 0.0594
MDMin: 9 13:53:28 -1959.475142 0.0396
MDMin: 10 13:53:28 -1959.476650 0.0251
MDMin: 11 13:53:28 -1959.478034 0.0288
MDMin: 12 13:53:29 -1959.479474 0.0280
MDMin: 13 13:53:29 -1959.480726 0.0440
MDMin: 14 13:53:29 -1959.481462 0.0400
MDMin: 15 13:53:29 -1959.481959 0.0181
MDMin: 16 13:53:29 -1959.482567 0.0144
MDMin: 17 13:53:29 -1959.483306 0.0181
MDMin: 18 13:53:30 -1959.484074 0.0265
MDMin: 19 13:53:30 -1959.484682 0.0380
MDMin: 20 13:53:30 -1959.484995 0.0142
MDMin: 21 13:53:30 -1959.485341 0.0106
MDMin: 22 13:53:30 -1959.485784 0.0107
MDMin: 23 13:53:31 -1959.486289 0.0140
MDMin: 24 13:53:31 -1959.486784 0.0229
MDMin: 25 13:53:31 -1959.487104 0.0242
MDMin: 26 13:53:31 -1959.487270 0.0089
MDMin: 27 13:53:31 -1959.487500 0.0080
MDMin: 28 13:53:32 -1959.487799 0.0081
MDMin: 29 13:53:32 -1959.488149 0.0075
MDMin: 30 13:53:32 -1959.488515 0.0138
MDMin: 31 13:53:32 -1959.488790 0.0242
MDMin: 32 13:53:32 -1959.488867 0.0062
MDMin: 33 13:53:33 -1959.489003 0.0063
MDMin: 34 13:53:33 -1959.489177 0.0057
MDMin: 35 13:53:33 -1959.489378 0.0061
MDMin: 36 13:53:33 -1959.489587 0.0094
MDMin: 37 13:53:33 -1959.489746 0.0194
MDMin: 38 13:53:33 -1959.489790 0.0050
MDMin: 39 13:53:34 -1959.489867 0.0045
MDMin: 40 13:53:34 -1959.489967 0.0046
MDMin: 41 13:53:34 -1959.490084 0.0041
MDMin: 42 13:53:34 -1959.490206 0.0077
MDMin: 43 13:53:34 -1959.490302 0.0135
MDMin: 44 13:53:35 -1959.490329 0.0035
MDMin: 45 13:53:35 -1959.490376 0.0036
MDMin: 46 13:53:35 -1959.490435 0.0033
MDMin: 47 13:53:35 -1959.490498 0.0034
MDMin: 48 13:53:35 -1959.490577 0.0041
MDMin: 49 13:53:36 -1959.490644 0.0103
MDMin: 50 13:53:36 -1959.490668 0.0031
MDMin: 51 13:53:36 -1959.490688 0.0027
MDMin: 52 13:53:36 -1959.490717 0.0024
MDMin: 53 13:53:36 -1959.490753 0.0025
MDMin: 54 13:53:37 -1959.490793 0.0023
MDMin: 55 13:53:37 -1959.490832 0.0051
MDMin: 56 13:53:37 -1959.490854 0.0060
MDMin: 57 13:53:37 -1959.490861 0.0021
MDMin: 58 13:53:37 -1959.490876 0.0020
MDMin: 59 13:53:37 -1959.490894 0.0018
MDMin: 60 13:53:38 -1959.490915 0.0019
MDMin: 61 13:53:38 -1959.490939 0.0028
MDMin: 62 13:53:38 -1959.490956 0.0047
MDMin: 63 13:53:38 -1959.490962 0.0016
MDMin: 64 13:53:38 -1959.490971 0.0015
MDMin: 65 13:53:39 -1959.490982 0.0015
MDMin: 66 13:53:39 -1959.490992 0.0018
MDMin: 67 13:53:39 -1959.491007 0.0026
MDMin: 68 13:53:39 -1959.491017 0.0032
MDMin: 69 13:53:39 -1959.491020 0.0013
MDMin: 70 13:53:40 -1959.491026 0.0012
MDMin: 71 13:53:40 -1959.491034 0.0012
MDMin: 72 13:53:40 -1959.491043 0.0014
MDMin: 73 13:53:40 -1959.491052 0.0023
MDMin: 74 13:53:40 -1959.491063 0.0026
MDMin: 75 13:53:41 -1959.491069 0.0016
MDMin: 76 13:53:41 -1959.491071 0.0010
Optimization terminated successfully.
Current function value: 1959.487475
Iterations: 15
Function evaluations: 30
Formation Energy: 0.99758586559
Migration Energy: 0.587544526048
Calculating Size 6 ...
Step Time Energy fmax
MDMin: 0 13:53:44 -3389.352957 1.6623
MDMin: 1 13:53:44 -3389.550356 1.2596
MDMin: 2 13:53:44 -3389.833945 0.4219
MDMin: 3 13:53:45 -3389.937884 0.1321
MDMin: 4 13:53:45 -3389.965197 0.1347
MDMin: 5 13:53:45 -3389.977010 0.0549
MDMin: 6 13:53:45 -3389.984686 0.0563
MDMin: 7 13:53:46 -3389.990551 0.0391
MDMin: 8 13:53:46 -3389.994609 0.0589
MDMin: 9 13:53:46 -3389.997001 0.0394
MDMin: 10 13:53:47 -3389.998450 0.0249
MDMin: 11 13:53:47 -3389.999792 0.0272
MDMin: 12 13:53:47 -3390.001201 0.0260
MDMin: 13 13:53:48 -3390.002409 0.0425
MDMin: 14 13:53:48 -3390.003121 0.0391
MDMin: 15 13:53:48 -3390.003583 0.0171
MDMin: 16 13:53:49 -3390.004149 0.0139
MDMin: 17 13:53:49 -3390.004836 0.0171
MDMin: 18 13:53:49 -3390.005555 0.0255
MDMin: 19 13:53:49 -3390.006122 0.0378
MDMin: 20 13:53:50 -3390.006402 0.0130
MDMin: 21 13:53:50 -3390.006725 0.0099
MDMin: 22 13:53:50 -3390.007130 0.0100
MDMin: 23 13:53:51 -3390.007578 0.0128
MDMin: 24 13:53:51 -3390.008062 0.0214
MDMin: 25 13:53:51 -3390.008371 0.0241
MDMin: 26 13:53:52 -3390.008522 0.0082
MDMin: 27 13:53:52 -3390.008743 0.0074
MDMin: 28 13:53:52 -3390.009032 0.0074
MDMin: 29 13:53:53 -3390.009366 0.0066
MDMin: 30 13:53:53 -3390.009711 0.0113
MDMin: 31 13:53:53 -3390.010015 0.0225
MDMin: 32 13:53:53 -3390.010115 0.0063
MDMin: 33 13:53:54 -3390.010237 0.0055
MDMin: 34 13:53:54 -3390.010403 0.0056
MDMin: 35 13:53:54 -3390.010589 0.0050
MDMin: 36 13:53:55 -3390.010807 0.0076
MDMin: 37 13:53:55 -3390.010996 0.0145
MDMin: 38 13:53:55 -3390.011076 0.0066
MDMin: 39 13:53:56 -3390.011141 0.0043
MDMin: 40 13:53:56 -3390.011230 0.0044
MDMin: 41 13:53:56 -3390.011349 0.0040
MDMin: 42 13:53:56 -3390.011486 0.0044
MDMin: 43 13:53:57 -3390.011618 0.0075
MDMin: 44 13:53:57 -3390.011714 0.0116
MDMin: 45 13:53:57 -3390.011745 0.0037
MDMin: 46 13:53:58 -3390.011801 0.0033
MDMin: 47 13:53:58 -3390.011872 0.0034
MDMin: 48 13:53:58 -3390.011956 0.0031
MDMin: 49 13:53:58 -3390.012058 0.0042
MDMin: 50 13:53:59 -3390.012143 0.0084
MDMin: 51 13:53:59 -3390.012183 0.0048
MDMin: 52 13:53:59 -3390.012207 0.0027
MDMin: 53 13:54:00 -3390.012243 0.0027
MDMin: 54 13:54:00 -3390.012288 0.0025
MDMin: 55 13:54:00 -3390.012346 0.0025
MDMin: 56 13:54:01 -3390.012411 0.0032
MDMin: 57 13:54:01 -3390.012467 0.0078
MDMin: 58 13:54:01 -3390.012491 0.0041
MDMin: 59 13:54:01 -3390.012504 0.0021
MDMin: 60 13:54:02 -3390.012525 0.0021
MDMin: 61 13:54:02 -3390.012555 0.0020
MDMin: 62 13:54:02 -3390.012591 0.0020
MDMin: 63 13:54:03 -3390.012632 0.0022
MDMin: 64 13:54:03 -3390.012676 0.0027
MDMin: 65 13:54:03 -3390.012708 0.0067
MDMin: 66 13:54:03 -3390.012733 0.0043
MDMin: 67 13:54:04 -3390.012741 0.0016
MDMin: 68 13:54:04 -3390.012753 0.0015
MDMin: 69 13:54:04 -3390.012771 0.0015
MDMin: 70 13:54:05 -3390.012793 0.0015
MDMin: 71 13:54:05 -3390.012815 0.0023
MDMin: 72 13:54:05 -3390.012836 0.0043
MDMin: 73 13:54:05 -3390.012844 0.0019
MDMin: 74 13:54:06 -3390.012852 0.0013
MDMin: 75 13:54:06 -3390.012862 0.0013
MDMin: 76 13:54:06 -3390.012875 0.0014
MDMin: 77 13:54:07 -3390.012889 0.0021
MDMin: 78 13:54:07 -3390.012902 0.0041
MDMin: 79 13:54:07 -3390.012908 0.0023
MDMin: 80 13:54:07 -3390.012913 0.0011
MDMin: 81 13:54:08 -3390.012921 0.0011
MDMin: 82 13:54:08 -3390.012929 0.0014
MDMin: 83 13:54:08 -3390.012939 0.0018
MDMin: 84 13:54:09 -3390.012949 0.0026
MDMin: 85 13:54:09 -3390.012954 0.0024
MDMin: 86 13:54:09 -3390.012959 0.0010
MDMin: 87 13:54:10 -3390.012964 0.0009
Optimization terminated successfully.
Current function value: 3390.009353
Iterations: 15
Function evaluations: 30
Formation Energy: 0.9969109349
Migration Energy: 0.588241038093
[Calculation Results Summary]
Size MigrationEnergy FormationEnergy
[4, 0.5861948910059027, 0.9999122129781881]
[5, 0.5875445260476226, 0.9975858655902812]
[6, 0.5882410380927467, 0.9969109348999154]
[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: [0.5861948910059027, 0.5875445260476226]
Fitting Results: (array([ 0.58896054, -0.17700132]), 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: [0.5875445260476226, 0.5882410380927467]
Fitting Results: (array([ 0.58919779, -0.20665742]), 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: [0.5861948910059027, 0.5875445260476226, 0.5882410380927467]
Fitting Results: (array([ 0.58906488, -0.1845428 ]), array([3.05070559e-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: [0.9999122129781881, 0.9975858655902812]
Fitting Results: (array([0.99514511, 0.30509474]), 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: [0.9975858655902812, 0.9969109348999154]
Fitting Results: (array([0.99598383, 0.20025416]), 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: [0.9999122129781881, 0.9975858655902812, 0.9969109348999154]
Fitting Results: (array([0.99551399, 0.278434 ]), array([3.81268523e-08]), 2, array([1.73212763, 0.00796621]))
Vacancy Migration Energy: [0.5891977854074779, 0.00013727555969761133]
Vacancy Formation Energy: [0.9959838323032594, 0.00047047249894842207]
FIRE Uncertainty: 2.43044803483e-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" 0.5891977854074779
"source-unit" "eV"
"source-std-uncert-value" 0.00013727555969761133
}
"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" 4.08005429506
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.08005429506
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.08005429506
"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" [
"Au"
]
}
}
{
"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" 0.9959838323032594
"source-unit" "eV"
"source-std-uncert-value" 0.00047047249894842207
}
"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" 4.08005429506
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.08005429506
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.08005429506
"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" [
"Au"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" -15.720020881949303
"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" 4.08005429506
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.08005429506
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.08005429506
"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" [
"Au"
]
}
}
]