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: Pb EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [4.949355715513235]
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 15:16:56 -513.810179 0.788222
MDMin: 1 15:16:57 -513.858577 0.713996
MDMin: 2 15:16:57 -513.970174 0.519871
MDMin: 3 15:16:57 -514.075562 0.279535
MDMin: 4 15:16:58 -514.137023 0.087732
MDMin: 5 15:16:58 -514.168028 0.042386
MDMin: 6 15:16:59 -514.184070 0.025891
MDMin: 7 15:16:59 -514.191706 0.026209
MDMin: 8 15:17:00 -514.194031 0.038264
MDMin: 9 15:17:00 -514.194439 0.031690
MDMin: 10 15:17:01 -514.195064 0.020945
MDMin: 11 15:17:02 -514.195706 0.011455
MDMin: 12 15:17:02 -514.196414 0.009538
MDMin: 13 15:17:03 -514.197209 0.009139
MDMin: 14 15:17:03 -514.198073 0.008711
MDMin: 15 15:17:04 -514.198973 0.008277
MDMin: 16 15:17:04 -514.199904 0.007810
MDMin: 17 15:17:05 -514.200846 0.007318
MDMin: 18 15:17:05 -514.201766 0.006843
MDMin: 19 15:17:06 -514.202666 0.006288
MDMin: 20 15:17:06 -514.203495 0.006523
MDMin: 21 15:17:06 -514.204135 0.016104
MDMin: 22 15:17:07 -514.204482 0.016873
MDMin: 23 15:17:07 -514.204519 0.012044
MDMin: 24 15:17:08 -514.204588 0.006117
MDMin: 25 15:17:08 -514.204688 0.004942
MDMin: 26 15:17:09 -514.204812 0.004838
MDMin: 27 15:17:09 -514.204955 0.004679
MDMin: 28 15:17:10 -514.205117 0.004524
MDMin: 29 15:17:10 -514.205290 0.004338
MDMin: 30 15:17:11 -514.205480 0.004129
MDMin: 31 15:17:12 -514.205673 0.003904
MDMin: 32 15:17:12 -514.205873 0.003638
MDMin: 33 15:17:12 -514.206076 0.003411
MDMin: 34 15:17:13 -514.206266 0.003441
MDMin: 35 15:17:13 -514.206444 0.004759
MDMin: 36 15:17:14 -514.206536 0.006947
MDMin: 37 15:17:14 -514.206548 0.005264
MDMin: 38 15:17:15 -514.206569 0.003295
MDMin: 39 15:17:15 -514.206599 0.002585
MDMin: 40 15:17:16 -514.206637 0.002518
MDMin: 41 15:17:16 -514.206678 0.002421
MDMin: 42 15:17:17 -514.206724 0.002337
MDMin: 43 15:17:17 -514.206773 0.002250
MDMin: 44 15:17:18 -514.206824 0.002152
MDMin: 45 15:17:18 -514.206879 0.002049
MDMin: 46 15:17:19 -514.206931 0.001920
MDMin: 47 15:17:19 -514.206985 0.002277
MDMin: 48 15:17:20 -514.207027 0.003484
MDMin: 49 15:17:20 -514.207060 0.004416
MDMin: 50 15:17:21 -514.207075 0.001595
MDMin: 51 15:17:21 -514.207089 0.001523
MDMin: 52 15:17:22 -514.207103 0.001495
MDMin: 53 15:17:22 -514.207117 0.001438
MDMin: 54 15:17:23 -514.207135 0.001390
MDMin: 55 15:17:23 -514.207151 0.001320
MDMin: 56 15:17:23 -514.207170 0.001263
MDMin: 57 15:17:24 -514.207188 0.001181
MDMin: 58 15:17:24 -514.207204 0.001453
MDMin: 59 15:17:25 -514.207217 0.002426
MDMin: 60 15:17:25 -514.207221 0.001047
MDMin: 61 15:17:26 -514.207227 0.001017
MDMin: 62 15:17:26 -514.207231 0.000987
Optimization terminated successfully.
Current function value: 514.205564
Iterations: 15
Function evaluations: 30
Formation Energy: 0.5931825579742735
Migration Energy: 0.30076816732491807
Calculating Size 5 ...
Step Time Energy fmax
MDMin: 0 15:17:32 -1006.685289 0.795498
MDMin: 1 15:17:32 -1006.734539 0.720105
MDMin: 2 15:17:33 -1006.847894 0.523143
MDMin: 3 15:17:33 -1006.954521 0.279935
MDMin: 4 15:17:34 -1007.016414 0.087274
MDMin: 5 15:17:34 -1007.047564 0.042948
MDMin: 6 15:17:35 -1007.063658 0.025780
MDMin: 7 15:17:35 -1007.071026 0.026298
MDMin: 8 15:17:36 -1007.073056 0.036102
MDMin: 9 15:17:36 -1007.073292 0.032702
MDMin: 10 15:17:37 -1007.073825 0.024366
MDMin: 11 15:17:37 -1007.074436 0.014793
MDMin: 12 15:17:38 -1007.075035 0.009370
MDMin: 13 15:17:38 -1007.075699 0.008883
MDMin: 14 15:17:39 -1007.076422 0.008339
MDMin: 15 15:17:39 -1007.077189 0.007787
MDMin: 16 15:17:40 -1007.077971 0.007234
MDMin: 17 15:17:40 -1007.078785 0.006673
MDMin: 18 15:17:41 -1007.079572 0.006167
MDMin: 19 15:17:41 -1007.080363 0.005683
MDMin: 20 15:17:42 -1007.081123 0.005454
MDMin: 21 15:17:42 -1007.081825 0.014743
MDMin: 22 15:17:43 -1007.082223 0.027636
MDMin: 23 15:17:43 -1007.082238 0.024377
MDMin: 24 15:17:44 -1007.082284 0.015501
MDMin: 25 15:17:44 -1007.082370 0.005576
MDMin: 26 15:17:45 -1007.082497 0.004533
MDMin: 27 15:17:45 -1007.082643 0.004438
MDMin: 28 15:17:46 -1007.082814 0.004305
MDMin: 29 15:17:46 -1007.083003 0.004200
MDMin: 30 15:17:47 -1007.083212 0.004047
MDMin: 31 15:17:47 -1007.083431 0.003919
MDMin: 32 15:17:48 -1007.083665 0.003745
MDMin: 33 15:17:48 -1007.083900 0.003620
MDMin: 34 15:17:49 -1007.084144 0.003440
MDMin: 35 15:17:49 -1007.084373 0.003931
MDMin: 36 15:17:50 -1007.084549 0.008628
MDMin: 37 15:17:51 -1007.084614 0.003063
MDMin: 38 15:17:51 -1007.084674 0.002986
MDMin: 39 15:17:52 -1007.084746 0.002907
MDMin: 40 15:17:52 -1007.084824 0.002847
MDMin: 41 15:17:52 -1007.084910 0.002760
MDMin: 42 15:17:53 -1007.085002 0.002680
MDMin: 43 15:17:53 -1007.085103 0.002568
MDMin: 44 15:17:54 -1007.085208 0.002490
MDMin: 45 15:17:54 -1007.085314 0.002382
MDMin: 46 15:17:55 -1007.085416 0.002770
MDMin: 47 15:17:55 -1007.085498 0.004500
MDMin: 48 15:17:56 -1007.085536 0.002171
MDMin: 49 15:17:56 -1007.085563 0.002082
MDMin: 50 15:17:57 -1007.085595 0.002043
MDMin: 51 15:17:57 -1007.085631 0.001999
MDMin: 52 15:17:58 -1007.085672 0.001939
MDMin: 53 15:17:58 -1007.085717 0.001889
MDMin: 54 15:17:59 -1007.085762 0.001811
MDMin: 55 15:17:59 -1007.085811 0.001773
MDMin: 56 15:18:00 -1007.085858 0.001879
MDMin: 57 15:18:00 -1007.085896 0.003088
MDMin: 58 15:18:01 -1007.085917 0.001828
MDMin: 59 15:18:01 -1007.085931 0.001578
MDMin: 60 15:18:02 -1007.085948 0.001529
MDMin: 61 15:18:02 -1007.085966 0.001504
MDMin: 62 15:18:03 -1007.085988 0.001460
MDMin: 63 15:18:03 -1007.086011 0.001424
MDMin: 64 15:18:04 -1007.086037 0.001377
MDMin: 65 15:18:04 -1007.086063 0.001353
MDMin: 66 15:18:05 -1007.086089 0.001400
MDMin: 67 15:18:06 -1007.086114 0.001831
MDMin: 68 15:18:06 -1007.086134 0.001951
MDMin: 69 15:18:07 -1007.086146 0.001323
MDMin: 70 15:18:07 -1007.086153 0.001187
MDMin: 71 15:18:08 -1007.086162 0.001151
MDMin: 72 15:18:08 -1007.086172 0.001122
MDMin: 73 15:18:09 -1007.086183 0.001098
MDMin: 74 15:18:09 -1007.086195 0.001067
MDMin: 75 15:18:10 -1007.086207 0.001043
MDMin: 76 15:18:10 -1007.086220 0.001075
MDMin: 77 15:18:11 -1007.086232 0.001293
MDMin: 78 15:18:11 -1007.086244 0.001516
MDMin: 79 15:18:12 -1007.086250 0.001027
MDMin: 80 15:18:12 -1007.086255 0.000958
Optimization terminated successfully.
Current function value: 1007.084581
Iterations: 15
Function evaluations: 30
Formation Energy: 0.5923096332891191
Migration Energy: 0.30215913865390576
Calculating Size 6 ...
Step Time Energy fmax
MDMin: 0 15:18:18 -1741.964834 0.795034
MDMin: 1 15:18:18 -1742.014037 0.719667
MDMin: 2 15:18:19 -1742.127282 0.522762
MDMin: 3 15:18:19 -1742.233794 0.279621
MDMin: 4 15:18:20 -1742.295611 0.087086
MDMin: 5 15:18:20 -1742.326711 0.042932
MDMin: 6 15:18:21 -1742.342779 0.025743
MDMin: 7 15:18:22 -1742.350121 0.026271
MDMin: 8 15:18:22 -1742.352124 0.035731
MDMin: 9 15:18:23 -1742.352355 0.032455
MDMin: 10 15:18:23 -1742.352886 0.024271
MDMin: 11 15:18:24 -1742.353495 0.014809
MDMin: 12 15:18:24 -1742.354071 0.009335
MDMin: 13 15:18:25 -1742.354703 0.008840
MDMin: 14 15:18:25 -1742.355396 0.008280
MDMin: 15 15:18:26 -1742.356143 0.007701
MDMin: 16 15:18:26 -1742.356890 0.007106
MDMin: 17 15:18:27 -1742.357665 0.006534
MDMin: 18 15:18:27 -1742.358407 0.005958
MDMin: 19 15:18:28 -1742.359140 0.005352
MDMin: 20 15:18:28 -1742.359842 0.006269
MDMin: 21 15:18:29 -1742.360456 0.018417
MDMin: 22 15:18:30 -1742.360691 0.017746
MDMin: 23 15:18:30 -1742.360705 0.015644
MDMin: 24 15:18:31 -1742.360748 0.010393
MDMin: 25 15:18:31 -1742.360820 0.004373
MDMin: 26 15:18:32 -1742.360921 0.004103
MDMin: 27 15:18:32 -1742.361048 0.004013
MDMin: 28 15:18:33 -1742.361194 0.003889
MDMin: 29 15:18:33 -1742.361356 0.003773
MDMin: 30 15:18:34 -1742.361538 0.003632
MDMin: 31 15:18:34 -1742.361731 0.003491
MDMin: 32 15:18:35 -1742.361937 0.003335
MDMin: 33 15:18:36 -1742.362147 0.003176
MDMin: 34 15:18:36 -1742.362365 0.003024
MDMin: 35 15:18:37 -1742.362579 0.003246
MDMin: 36 15:18:37 -1742.362770 0.005889
MDMin: 37 15:18:38 -1742.362897 0.008199
MDMin: 38 15:18:38 -1742.362933 0.003762
MDMin: 39 15:18:39 -1742.362981 0.002579
MDMin: 40 15:18:39 -1742.363039 0.002526
MDMin: 41 15:18:40 -1742.363103 0.002477
MDMin: 42 15:18:40 -1742.363176 0.002420
MDMin: 43 15:18:41 -1742.363256 0.002359
MDMin: 44 15:18:41 -1742.363342 0.002289
MDMin: 45 15:18:42 -1742.363436 0.002222
MDMin: 46 15:18:42 -1742.363535 0.002133
MDMin: 47 15:18:43 -1742.363638 0.002086
MDMin: 48 15:18:43 -1742.363742 0.002513
MDMin: 49 15:18:44 -1742.363832 0.003766
MDMin: 50 15:18:45 -1742.363890 0.004097
MDMin: 51 15:18:45 -1742.363914 0.001864
MDMin: 52 15:18:46 -1742.363942 0.001842
MDMin: 53 15:18:46 -1742.363974 0.001804
MDMin: 54 15:18:47 -1742.364011 0.001778
MDMin: 55 15:18:47 -1742.364054 0.001738
MDMin: 56 15:18:48 -1742.364100 0.001702
MDMin: 57 15:18:48 -1742.364150 0.001656
MDMin: 58 15:18:49 -1742.364203 0.001616
MDMin: 59 15:18:49 -1742.364259 0.001561
MDMin: 60 15:18:50 -1742.364316 0.002041
MDMin: 61 15:18:50 -1742.364366 0.002722
MDMin: 62 15:18:51 -1742.364401 0.002850
MDMin: 63 15:18:52 -1742.364418 0.001442
MDMin: 64 15:18:52 -1742.364434 0.001416
MDMin: 65 15:18:53 -1742.364454 0.001398
MDMin: 66 15:18:53 -1742.364477 0.001378
MDMin: 67 15:18:54 -1742.364503 0.001352
MDMin: 68 15:18:54 -1742.364531 0.001328
MDMin: 69 15:18:55 -1742.364561 0.001295
MDMin: 70 15:18:55 -1742.364591 0.001272
MDMin: 71 15:18:56 -1742.364622 0.001437
MDMin: 72 15:18:56 -1742.364654 0.001959
MDMin: 73 15:18:57 -1742.364683 0.002515
MDMin: 74 15:18:57 -1742.364705 0.002570
MDMin: 75 15:18:58 -1742.364717 0.001144
MDMin: 76 15:18:59 -1742.364727 0.001128
MDMin: 77 15:18:59 -1742.364739 0.001111
MDMin: 78 15:19:00 -1742.364753 0.001096
MDMin: 79 15:19:00 -1742.364769 0.001076
MDMin: 80 15:19:01 -1742.364786 0.001060
MDMin: 81 15:19:01 -1742.364803 0.001039
MDMin: 82 15:19:02 -1742.364820 0.001093
MDMin: 83 15:19:02 -1742.364837 0.001678
MDMin: 84 15:19:03 -1742.364848 0.001248
MDMin: 85 15:19:03 -1742.364856 0.000982
Optimization terminated successfully.
Current function value: 1742.363179
Iterations: 15
Function evaluations: 30
Formation Energy: 0.5921589904405664
Migration Energy: 0.3030179947313627
[Calculation Results Summary]
Size MigrationEnergy FormationEnergy
[4, 0.30076816732491807, 0.5931825579742735]
[5, 0.30215913865390576, 0.5923096332891191]
[6, 0.3030179947313627, 0.5921589904405664]
[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: [0.30076816732491807, 0.30215913865390576]
Fitting Results: (array([ 0.30361852, -0.18242247]), 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: [0.30215913865390576, 0.3030179947313627]
Fitting Results: (array([ 0.30419774, -0.25482543]), 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: [0.30076816732491807, 0.30215913865390576, 0.3030179947313627]
Fitting Results: (array([ 0.30387327, -0.20083439]), array([1.81838056e-08]), 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: [0.5931825579742735, 0.5923096332891191]
Fitting Results: (array([0.59139378, 0.11448193]), 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: [0.5923096332891191, 0.5921589904405664]
Fitting Results: (array([0.59195206, 0.04469623]), 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: [0.5931825579742735, 0.5923096332891191, 0.5921589904405664]
Fitting Results: (array([0.59163932, 0.09673557]), array([1.68929293e-08]), 2, array([1.73212763, 0.00796621]))
Vacancy Migration Energy: [0.3041977420905069, 0.0003244747262852177]
Vacancy Formation Energy: [0.5919520634507962, 0.0003127454262703555]
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" 0.3041977420905069
"source-unit" "eV"
"source-std-uncert-value" 0.0003244747262852177
}
"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" 4.949355715513235
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.949355715513235
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.949355715513235
"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" [
"Pb"
]
}
}
{
"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" 0.5919520634507962
"source-unit" "eV"
"source-std-uncert-value" 0.0003127454262703555
}
"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" 4.949355715513235
"source-unit" "angstrom"
}
"host-b" {
"source-value" 4.949355715513235
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.949355715513235
"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" [
"Pb"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" -8.079992382220322
"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" 4.949355715513235
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 4.949355715513235
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.949355715513235
"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" [
"Pb"
]
}
}
]