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: Pd EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [3.890356361865998]
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 16:29:12 -993.746291 2.353632
MDMin: 1 16:29:13 -994.124423 1.562784
MDMin: 2 16:29:14 -994.507422 0.316562
MDMin: 3 16:29:16 -994.600229 0.278532
MDMin: 4 16:29:16 -994.626432 0.165924
MDMin: 5 16:29:17 -994.642290 0.074466
MDMin: 6 16:29:18 -994.651793 0.056328
MDMin: 7 16:29:18 -994.660835 0.049937
MDMin: 8 16:29:19 -994.665951 0.120517
MDMin: 9 16:29:19 -994.669370 0.059988
MDMin: 10 16:29:20 -994.670636 0.026719
MDMin: 11 16:29:20 -994.672370 0.029554
MDMin: 12 16:29:21 -994.674378 0.048541
MDMin: 13 16:29:21 -994.675890 0.091299
MDMin: 14 16:29:22 -994.676295 0.018925
MDMin: 15 16:29:22 -994.677049 0.017648
MDMin: 16 16:29:23 -994.678011 0.022726
MDMin: 17 16:29:23 -994.678910 0.037349
MDMin: 18 16:29:23 -994.679274 0.023364
MDMin: 19 16:29:24 -994.679506 0.013637
MDMin: 20 16:29:24 -994.679907 0.013164
MDMin: 21 16:29:25 -994.680435 0.012408
MDMin: 22 16:29:25 -994.680977 0.022642
MDMin: 23 16:29:26 -994.681231 0.027576
MDMin: 24 16:29:26 -994.681292 0.012471
MDMin: 25 16:29:26 -994.681468 0.010379
MDMin: 26 16:29:27 -994.681647 0.011354
MDMin: 27 16:29:27 -994.681816 0.011920
MDMin: 28 16:29:28 -994.681949 0.012427
MDMin: 29 16:29:28 -994.682053 0.010803
MDMin: 30 16:29:28 -994.682155 0.008145
MDMin: 31 16:29:29 -994.682258 0.011564
MDMin: 32 16:29:29 -994.682346 0.010572
MDMin: 33 16:29:30 -994.682409 0.008279
MDMin: 34 16:29:30 -994.682469 0.005870
MDMin: 35 16:29:31 -994.682535 0.006788
MDMin: 36 16:29:31 -994.682597 0.007148
MDMin: 37 16:29:32 -994.682643 0.006653
MDMin: 38 16:29:32 -994.682680 0.004767
MDMin: 39 16:29:33 -994.682720 0.004436
MDMin: 40 16:29:33 -994.682764 0.005273
MDMin: 41 16:29:34 -994.682801 0.005549
MDMin: 42 16:29:34 -994.682825 0.003921
MDMin: 43 16:29:34 -994.682849 0.003298
MDMin: 44 16:29:35 -994.682877 0.003434
MDMin: 45 16:29:35 -994.682905 0.004260
MDMin: 46 16:29:36 -994.682925 0.004058
MDMin: 47 16:29:36 -994.682938 0.002499
MDMin: 48 16:29:37 -994.682955 0.002534
MDMin: 49 16:29:37 -994.682976 0.002610
MDMin: 50 16:29:38 -994.682995 0.003864
MDMin: 51 16:29:38 -994.683004 0.002070
MDMin: 52 16:29:38 -994.683014 0.001913
MDMin: 53 16:29:39 -994.683026 0.001722
MDMin: 54 16:29:39 -994.683041 0.002244
MDMin: 55 16:29:40 -994.683053 0.002730
MDMin: 56 16:29:40 -994.683058 0.001394
MDMin: 57 16:29:41 -994.683066 0.001259
MDMin: 58 16:29:42 -994.683077 0.002214
MDMin: 59 16:29:42 -994.683087 0.003424
MDMin: 60 16:29:43 -994.683097 0.001867
MDMin: 61 16:29:43 -994.683100 0.001005
MDMin: 62 16:29:44 -994.683105 0.001924
MDMin: 63 16:29:44 -994.683114 0.002711
MDMin: 64 16:29:45 -994.683120 0.003839
MDMin: 65 16:29:45 -994.683127 0.001575
MDMin: 66 16:29:46 -994.683132 0.000829
Optimization terminated successfully.
Current function value: 994.677635
Iterations: 15
Function evaluations: 30
Formation Energy: 1.5529416839079886
Migration Energy: 0.8183360965263091
Calculating Size 5 ...
Step Time Energy fmax
MDMin: 0 16:29:52 -1947.784662 2.357046
MDMin: 1 16:29:53 -1948.163798 1.563599
MDMin: 2 16:29:54 -1948.546738 0.316727
MDMin: 3 16:29:55 -1948.639018 0.280501
MDMin: 4 16:29:55 -1948.665484 0.165134
MDMin: 5 16:29:56 -1948.681345 0.076377
MDMin: 6 16:29:56 -1948.690861 0.056734
MDMin: 7 16:29:57 -1948.699675 0.052187
MDMin: 8 16:29:57 -1948.704024 0.120995
MDMin: 9 16:29:58 -1948.707594 0.042682
MDMin: 10 16:29:59 -1948.709103 0.031556
MDMin: 11 16:29:59 -1948.710907 0.041680
MDMin: 12 16:30:00 -1948.712622 0.071167
MDMin: 13 16:30:00 -1948.713526 0.058153
MDMin: 14 16:30:01 -1948.714038 0.018573
MDMin: 15 16:30:02 -1948.714860 0.017758
MDMin: 16 16:30:02 -1948.715925 0.030246
MDMin: 17 16:30:03 -1948.716905 0.053506
MDMin: 18 16:30:03 -1948.717305 0.027220
MDMin: 19 16:30:04 -1948.717655 0.014756
MDMin: 20 16:30:04 -1948.718192 0.014461
MDMin: 21 16:30:05 -1948.718864 0.024071
MDMin: 22 16:30:05 -1948.719450 0.040675
MDMin: 23 16:30:06 -1948.719678 0.014151
MDMin: 24 16:30:06 -1948.719940 0.012248
MDMin: 25 16:30:07 -1948.720311 0.012272
MDMin: 26 16:30:07 -1948.720734 0.019016
MDMin: 27 16:30:08 -1948.721036 0.027035
MDMin: 28 16:30:08 -1948.721158 0.009623
MDMin: 29 16:30:09 -1948.721368 0.008769
MDMin: 30 16:30:10 -1948.721661 0.008934
MDMin: 31 16:30:10 -1948.722002 0.010811
MDMin: 32 16:30:11 -1948.722271 0.025749
MDMin: 33 16:30:11 -1948.722327 0.007613
MDMin: 34 16:30:12 -1948.722460 0.006630
MDMin: 35 16:30:12 -1948.722617 0.009201
MDMin: 36 16:30:13 -1948.722747 0.012742
MDMin: 37 16:30:13 -1948.722806 0.006449
MDMin: 38 16:30:14 -1948.722877 0.005431
MDMin: 39 16:30:14 -1948.722974 0.005977
MDMin: 40 16:30:15 -1948.723080 0.007634
MDMin: 41 16:30:15 -1948.723152 0.010297
MDMin: 42 16:30:16 -1948.723183 0.004413
MDMin: 43 16:30:16 -1948.723237 0.004362
MDMin: 44 16:30:17 -1948.723312 0.003993
MDMin: 45 16:30:17 -1948.723401 0.004532
MDMin: 46 16:30:18 -1948.723475 0.010767
MDMin: 47 16:30:18 -1948.723491 0.003232
MDMin: 48 16:30:19 -1948.723524 0.003207
MDMin: 49 16:30:19 -1948.723570 0.002917
MDMin: 50 16:30:20 -1948.723622 0.004012
MDMin: 51 16:30:20 -1948.723661 0.008485
MDMin: 52 16:30:21 -1948.723668 0.002911
MDMin: 53 16:30:21 -1948.723687 0.003136
MDMin: 54 16:30:22 -1948.723703 0.002765
MDMin: 55 16:30:22 -1948.723720 0.002543
MDMin: 56 16:30:23 -1948.723735 0.002345
MDMin: 57 16:30:23 -1948.723750 0.002546
MDMin: 58 16:30:24 -1948.723764 0.002528
MDMin: 59 16:30:24 -1948.723775 0.002378
MDMin: 60 16:30:25 -1948.723787 0.002461
MDMin: 61 16:30:25 -1948.723799 0.002583
MDMin: 62 16:30:26 -1948.723810 0.002713
MDMin: 63 16:30:26 -1948.723821 0.001854
MDMin: 64 16:30:27 -1948.723829 0.001788
MDMin: 65 16:30:27 -1948.723837 0.002082
MDMin: 66 16:30:28 -1948.723846 0.001545
MDMin: 67 16:30:28 -1948.723854 0.001570
MDMin: 68 16:30:29 -1948.723862 0.002247
MDMin: 69 16:30:29 -1948.723867 0.002026
MDMin: 70 16:30:30 -1948.723874 0.001097
MDMin: 71 16:30:30 -1948.723880 0.001311
MDMin: 72 16:30:31 -1948.723886 0.001788
MDMin: 73 16:30:31 -1948.723891 0.001761
MDMin: 74 16:30:32 -1948.723895 0.001194
MDMin: 75 16:30:32 -1948.723899 0.001294
MDMin: 76 16:30:33 -1948.723904 0.001463
MDMin: 77 16:30:33 -1948.723908 0.001674
MDMin: 78 16:30:34 -1948.723911 0.001190
MDMin: 79 16:30:34 -1948.723914 0.000918
Optimization terminated successfully.
Current function value: 1948.718372
Iterations: 15
Function evaluations: 30
Formation Energy: 1.551075524595035
Migration Energy: 0.8184240441155453
Calculating Size 6 ...
Step Time Energy fmax
MDMin: 0 16:30:41 -3371.024337 2.355397
MDMin: 1 16:30:42 -3371.403046 1.562323
MDMin: 2 16:30:42 -3371.785491 0.316496
MDMin: 3 16:30:43 -3371.877622 0.280777
MDMin: 4 16:30:44 -3371.904063 0.164976
MDMin: 5 16:30:44 -3371.919910 0.076257
MDMin: 6 16:30:45 -3371.929441 0.056724
MDMin: 7 16:30:45 -3371.938279 0.052035
MDMin: 8 16:30:46 -3371.942621 0.121248
MDMin: 9 16:30:47 -3371.946164 0.041984
MDMin: 10 16:30:47 -3371.947650 0.031415
MDMin: 11 16:30:48 -3371.949410 0.041947
MDMin: 12 16:30:49 -3371.951053 0.070838
MDMin: 13 16:30:49 -3371.951896 0.054564
MDMin: 14 16:30:50 -3371.952397 0.018701
MDMin: 15 16:30:50 -3371.953187 0.017801
MDMin: 16 16:30:51 -3371.954197 0.030714
MDMin: 17 16:30:52 -3371.955105 0.052142
MDMin: 18 16:30:52 -3371.955477 0.023887
MDMin: 19 16:30:53 -3371.955847 0.014436
MDMin: 20 16:30:53 -3371.956387 0.014187
MDMin: 21 16:30:54 -3371.957032 0.027663
MDMin: 22 16:30:54 -3371.957535 0.037774
MDMin: 23 16:30:55 -3371.957746 0.011508
MDMin: 24 16:30:55 -3371.958064 0.011736
MDMin: 25 16:30:56 -3371.958505 0.012243
MDMin: 26 16:30:57 -3371.958985 0.021017
MDMin: 27 16:30:57 -3371.959267 0.026551
MDMin: 28 16:30:58 -3371.959377 0.008984
MDMin: 29 16:30:58 -3371.959613 0.008998
MDMin: 30 16:30:59 -3371.959941 0.008407
MDMin: 31 16:30:59 -3371.960311 0.016142
MDMin: 32 16:31:00 -3371.960544 0.028090
MDMin: 33 16:31:00 -3371.960599 0.009203
MDMin: 34 16:31:01 -3371.960753 0.009152
MDMin: 35 16:31:02 -3371.960911 0.009614
MDMin: 36 16:31:02 -3371.961050 0.010345
MDMin: 37 16:31:03 -3371.961162 0.007726
MDMin: 38 16:31:03 -3371.961272 0.007153
MDMin: 39 16:31:04 -3371.961393 0.007028
MDMin: 40 16:31:04 -3371.961511 0.007878
MDMin: 41 16:31:05 -3371.961607 0.007110
MDMin: 42 16:31:05 -3371.961688 0.006184
MDMin: 43 16:31:06 -3371.961775 0.005293
MDMin: 44 16:31:07 -3371.961869 0.006023
MDMin: 45 16:31:07 -3371.961955 0.006243
MDMin: 46 16:31:08 -3371.962021 0.005563
MDMin: 47 16:31:08 -3371.962082 0.004390
MDMin: 48 16:31:09 -3371.962151 0.004945
MDMin: 49 16:31:09 -3371.962224 0.004782
MDMin: 50 16:31:10 -3371.962286 0.005104
MDMin: 51 16:31:10 -3371.962332 0.003850
MDMin: 52 16:31:11 -3371.962380 0.004173
MDMin: 53 16:31:11 -3371.962435 0.003609
MDMin: 54 16:31:12 -3371.962491 0.004368
MDMin: 55 16:31:13 -3371.962533 0.003722
MDMin: 56 16:31:13 -3371.962567 0.003627
MDMin: 57 16:31:14 -3371.962605 0.003145
MDMin: 58 16:31:14 -3371.962650 0.003552
MDMin: 59 16:31:15 -3371.962692 0.003416
MDMin: 60 16:31:15 -3371.962718 0.003331
MDMin: 61 16:31:16 -3371.962744 0.002752
MDMin: 62 16:31:16 -3371.962776 0.002936
MDMin: 63 16:31:17 -3371.962810 0.002619
MDMin: 64 16:31:17 -3371.962840 0.003138
MDMin: 65 16:31:18 -3371.962861 0.002425
MDMin: 66 16:31:18 -3371.962880 0.002513
MDMin: 67 16:31:19 -3371.962906 0.002692
MDMin: 68 16:31:19 -3371.962933 0.003255
MDMin: 69 16:31:20 -3371.962955 0.002960
MDMin: 70 16:31:20 -3371.962969 0.002199
MDMin: 71 16:31:21 -3371.962985 0.002266
MDMin: 72 16:31:21 -3371.963007 0.002102
MDMin: 73 16:31:22 -3371.963027 0.001932
MDMin: 74 16:31:23 -3371.963042 0.002080
MDMin: 75 16:31:23 -3371.963051 0.001746
MDMin: 76 16:31:24 -3371.963065 0.001754
MDMin: 77 16:31:24 -3371.963081 0.002150
MDMin: 78 16:31:25 -3371.963097 0.003523
MDMin: 79 16:31:25 -3371.963106 0.002211
MDMin: 80 16:31:26 -3371.963114 0.001523
MDMin: 81 16:31:26 -3371.963124 0.001481
MDMin: 82 16:31:27 -3371.963138 0.002427
MDMin: 83 16:31:27 -3371.963149 0.003448
MDMin: 84 16:31:28 -3371.963154 0.001380
MDMin: 85 16:31:29 -3371.963161 0.001314
MDMin: 86 16:31:29 -3371.963170 0.001391
MDMin: 87 16:31:30 -3371.963181 0.002299
MDMin: 88 16:31:30 -3371.963188 0.002557
MDMin: 89 16:31:31 -3371.963192 0.001143
MDMin: 90 16:31:31 -3371.963198 0.001089
MDMin: 91 16:31:32 -3371.963207 0.001093
MDMin: 92 16:31:32 -3371.963217 0.001533
MDMin: 93 16:31:33 -3371.963223 0.002133
MDMin: 94 16:31:33 -3371.963225 0.000984
Optimization terminated successfully.
Current function value: 3371.957662
Iterations: 15
Function evaluations: 30
Formation Energy: 1.5502818302020387
Migration Energy: 0.8183753846301443
[Calculation Results Summary]
Size MigrationEnergy FormationEnergy
[4, 0.8183360965263091, 1.5529416839079886]
[5, 0.8184240441155453, 1.551075524595035]
[6, 0.8183753846301443, 1.5502818302020387]
[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: [0.8183360965263091, 0.8184240441155453]
Fitting Results: (array([ 0.81851632, -0.01153411]), 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: [0.8184240441155453, 0.8183753846301443]
Fitting Results: (array([0.81830854, 0.01443743]), 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: [0.8183360965263091, 0.8184240441155453, 0.8183753846301443]
Fitting Results: (array([ 0.81842494, -0.0049296 ]), array([2.33973964e-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: [1.5529416839079886, 1.551075524595035]
Fitting Results: (array([1.54911759, 0.2447422 ]), 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: [1.551075524595035, 1.5502818302020387]
Fitting Results: (array([1.54919159, 0.23549174]), 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: [1.5529416839079886, 1.551075524595035, 1.5502818302020387]
Fitting Results: (array([1.54915013, 0.24238983]), array([2.96823978e-10]), 2, array([1.73212763, 0.00796621]))
Vacancy Migration Energy: [0.8183085446776706, 0.00011639176414790509]
Vacancy Formation Energy: [1.5491915906512197, 4.145605535188501e-05]
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" 0.8183085446776706
"source-unit" "eV"
"source-std-uncert-value" 0.00011639176414790509
}
"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" 3.890356361865998
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.890356361865998
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.890356361865998
"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" [
"Pd"
]
}
}
{
"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" 1.5491915906512197
"source-unit" "eV"
"source-std-uncert-value" 4.145605535188501e-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" 3.890356361865998
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.890356361865998
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.890356361865998
"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" [
"Pd"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" -15.639982937944193
"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" 3.890356361865998
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.890356361865998
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 3.890356361865998
"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" [
"Pd"
]
}
}
]