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: Ni EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_000 fcc [3.519618335366251] 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 16:07:20 -1131.365449 2.3500 MDMin: 1 16:07:20 -1131.738653 1.4713 MDMin: 2 16:07:21 -1132.054487 0.3378 MDMin: 3 16:07:21 -1132.112816 0.2898 MDMin: 4 16:07:22 -1132.136083 0.1385 MDMin: 5 16:07:23 -1132.147356 0.1283 MDMin: 6 16:07:23 -1132.154231 0.0829 MDMin: 7 16:07:23 -1132.158586 0.0802 MDMin: 8 16:07:24 -1132.161846 0.0554 MDMin: 9 16:07:25 -1132.164280 0.0556 MDMin: 10 16:07:26 -1132.166125 0.0539 MDMin: 11 16:07:27 -1132.167438 0.0643 MDMin: 12 16:07:28 -1132.168359 0.0621 MDMin: 13 16:07:29 -1132.169007 0.0471 MDMin: 14 16:07:30 -1132.169577 0.0437 MDMin: 15 16:07:30 -1132.170036 0.0432 MDMin: 16 16:07:33 -1132.170429 0.0363 MDMin: 17 16:07:34 -1132.170767 0.0251 MDMin: 18 16:07:34 -1132.171071 0.0277 MDMin: 19 16:07:35 -1132.171351 0.0225 MDMin: 20 16:07:36 -1132.171600 0.0203 MDMin: 21 16:07:37 -1132.171795 0.0164 MDMin: 22 16:07:38 -1132.171969 0.0138 MDMin: 23 16:07:39 -1132.172145 0.0152 MDMin: 24 16:07:41 -1132.172278 0.0114 MDMin: 25 16:07:42 -1132.172418 0.0110 MDMin: 26 16:07:43 -1132.172534 0.0095 MDMin: 27 16:07:44 -1132.172630 0.0100 MDMin: 28 16:07:45 -1132.172716 0.0098 MDMin: 29 16:07:46 -1132.172787 0.0074 MDMin: 30 16:07:47 -1132.172884 0.0081 MDMin: 31 16:07:48 -1132.172949 0.0079 MDMin: 32 16:07:49 -1132.173021 0.0083 MDMin: 33 16:07:51 -1132.173061 0.0061 MDMin: 34 16:07:51 -1132.173102 0.0062 MDMin: 35 16:07:52 -1132.173142 0.0064 MDMin: 36 16:07:53 -1132.173174 0.0067 MDMin: 37 16:07:54 -1132.173198 0.0046 MDMin: 38 16:07:56 -1132.173231 0.0044 MDMin: 39 16:07:57 -1132.173252 0.0049 MDMin: 40 16:07:58 -1132.173272 0.0054 MDMin: 41 16:07:59 -1132.173285 0.0034 MDMin: 42 16:08:00 -1132.173300 0.0031 MDMin: 43 16:08:01 -1132.173316 0.0036 MDMin: 44 16:08:02 -1132.173329 0.0043 MDMin: 45 16:08:03 -1132.173337 0.0025 MDMin: 46 16:08:04 -1132.173346 0.0022 MDMin: 47 16:08:06 -1132.173356 0.0025 MDMin: 48 16:08:07 -1132.173366 0.0033 MDMin: 49 16:08:09 -1132.173371 0.0019 MDMin: 50 16:08:09 -1132.173376 0.0016 MDMin: 51 16:08:10 -1132.173383 0.0017 MDMin: 52 16:08:12 -1132.173390 0.0025 MDMin: 53 16:08:13 -1132.173394 0.0017 MDMin: 54 16:08:14 -1132.173398 0.0012 MDMin: 55 16:08:15 -1132.173393 0.0011 MDMin: 56 16:08:17 -1132.173399 0.0016 MDMin: 57 16:08:18 -1132.173403 0.0018 MDMin: 58 16:08:19 -1132.173405 0.0008 Optimization terminated successfully. Current function value: 1132.168720 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7048099701037245 Migration Energy: 0.8757286937402569 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:22 -2217.160525 2.3509 MDMin: 1 16:08:23 -2217.534031 1.4716 MDMin: 2 16:08:24 -2217.849957 0.3377 MDMin: 3 16:08:26 -2217.908225 0.2896 MDMin: 4 16:08:27 -2217.931541 0.1384 MDMin: 5 16:08:28 -2217.942854 0.1282 MDMin: 6 16:08:30 -2217.949592 0.0835 MDMin: 7 16:08:30 -2217.953863 0.0805 MDMin: 8 16:08:32 -2217.957174 0.0552 MDMin: 9 16:08:33 -2217.959516 0.0557 MDMin: 10 16:08:34 -2217.961118 0.0544 MDMin: 11 16:08:36 -2217.962394 0.0641 MDMin: 12 16:08:37 -2217.963260 0.0624 MDMin: 13 16:08:38 -2217.963996 0.0481 MDMin: 14 16:08:39 -2217.964634 0.0456 MDMin: 15 16:08:40 -2217.965223 0.0460 MDMin: 16 16:08:41 -2217.965694 0.0396 MDMin: 17 16:08:42 -2217.966133 0.0290 MDMin: 18 16:08:44 -2217.966553 0.0324 MDMin: 19 16:08:44 -2217.966924 0.0269 MDMin: 20 16:08:46 -2217.967245 0.0256 MDMin: 21 16:08:47 -2217.967501 0.0215 MDMin: 22 16:08:48 -2217.967764 0.0177 MDMin: 23 16:08:49 -2217.968022 0.0194 MDMin: 24 16:08:51 -2217.968236 0.0140 MDMin: 25 16:08:53 -2217.968411 0.0141 MDMin: 26 16:08:54 -2217.968580 0.0128 MDMin: 27 16:08:55 -2217.968780 0.0135 MDMin: 28 16:08:57 -2217.968918 0.0136 MDMin: 29 16:08:58 -2217.969034 0.0107 MDMin: 30 16:08:59 -2217.969154 0.0110 MDMin: 31 16:09:01 -2217.969282 0.0098 MDMin: 32 16:09:02 -2217.969366 0.0117 MDMin: 33 16:09:04 -2217.969432 0.0082 MDMin: 34 16:09:05 -2217.969513 0.0088 MDMin: 35 16:09:05 -2217.969584 0.0078 MDMin: 36 16:09:06 -2217.969648 0.0096 MDMin: 37 16:09:08 -2217.969707 0.0069 MDMin: 38 16:09:10 -2217.969760 0.0067 MDMin: 39 16:09:11 -2217.969825 0.0060 MDMin: 40 16:09:12 -2217.969867 0.0076 MDMin: 41 16:09:13 -2217.969908 0.0058 MDMin: 42 16:09:14 -2217.969934 0.0052 MDMin: 43 16:09:15 -2217.969962 0.0046 MDMin: 44 16:09:16 -2217.970009 0.0059 MDMin: 45 16:09:17 -2217.970043 0.0050 MDMin: 46 16:09:19 -2217.970076 0.0040 MDMin: 47 16:09:20 -2217.970101 0.0036 MDMin: 48 16:09:21 -2217.970113 0.0044 MDMin: 49 16:09:22 -2217.970139 0.0043 MDMin: 50 16:09:23 -2217.970145 0.0031 MDMin: 51 16:09:23 -2217.970162 0.0028 MDMin: 52 16:09:24 -2217.970195 0.0032 MDMin: 53 16:09:26 -2217.970212 0.0037 MDMin: 54 16:09:26 -2217.970232 0.0026 MDMin: 55 16:09:27 -2217.970243 0.0021 MDMin: 56 16:09:28 -2217.970256 0.0023 MDMin: 57 16:09:29 -2217.970274 0.0030 MDMin: 58 16:09:30 -2217.970277 0.0023 MDMin: 59 16:09:31 -2217.970284 0.0017 MDMin: 60 16:09:33 -2217.970293 0.0018 MDMin: 61 16:09:34 -2217.970303 0.0023 MDMin: 62 16:09:35 -2217.970330 0.0023 MDMin: 63 16:09:35 -2217.970354 0.0014 MDMin: 64 16:09:36 -2217.970360 0.0014 MDMin: 65 16:09:37 -2217.970368 0.0016 MDMin: 66 16:09:38 -2217.970384 0.0022 MDMin: 67 16:09:39 -2217.970388 0.0011 MDMin: 68 16:09:41 -2217.970392 0.0011 MDMin: 69 16:09:43 -2217.970398 0.0011 MDMin: 70 16:09:44 -2217.970404 0.0017 MDMin: 71 16:09:45 -2217.970407 0.0010 MDMin: 72 16:09:47 -2217.970410 0.0009 Optimization terminated successfully. Current function value: 2217.965668 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7087111548862595 Migration Energy: 0.8741710200715715 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:53 -3836.955761 2.3475 MDMin: 1 16:09:55 -3837.328379 1.4697 MDMin: 2 16:09:57 -3837.643684 0.3369 MDMin: 3 16:09:58 -3837.701676 0.2895 MDMin: 4 16:09:59 -3837.725119 0.1381 MDMin: 5 16:10:00 -3837.736577 0.1279 MDMin: 6 16:10:01 -3837.743005 0.0836 MDMin: 7 16:10:03 -3837.747058 0.0808 MDMin: 8 16:10:04 -3837.750275 0.0551 MDMin: 9 16:10:05 -3837.752392 0.0554 MDMin: 10 16:10:07 -3837.754289 0.0540 MDMin: 11 16:10:08 -3837.755573 0.0637 MDMin: 12 16:10:09 -3837.756626 0.0612 MDMin: 13 16:10:10 -3837.757330 0.0470 MDMin: 14 16:10:11 -3837.757906 0.0451 MDMin: 15 16:10:13 -3837.758539 0.0456 MDMin: 16 16:10:15 -3837.758995 0.0387 MDMin: 17 16:10:16 -3837.759390 0.0283 MDMin: 18 16:10:17 -3837.759887 0.0320 MDMin: 19 16:10:19 -3837.760298 0.0266 MDMin: 20 16:10:20 -3837.760616 0.0253 MDMin: 21 16:10:21 -3837.760916 0.0211 MDMin: 22 16:10:23 -3837.761210 0.0176 MDMin: 23 16:10:24 -3837.761504 0.0194 MDMin: 24 16:10:25 -3837.761701 0.0144 MDMin: 25 16:10:26 -3837.761920 0.0139 MDMin: 26 16:10:28 -3837.762125 0.0125 MDMin: 27 16:10:29 -3837.762297 0.0132 MDMin: 28 16:10:30 -3837.762493 0.0131 MDMin: 29 16:10:30 -3837.762638 0.0103 MDMin: 30 16:10:32 -3837.762770 0.0106 MDMin: 31 16:10:33 -3837.762868 0.0096 MDMin: 32 16:10:34 -3837.763009 0.0110 MDMin: 33 16:10:35 -3837.763136 0.0083 MDMin: 34 16:10:36 -3837.763258 0.0081 MDMin: 35 16:10:37 -3837.763325 0.0077 MDMin: 36 16:10:38 -3837.763451 0.0086 MDMin: 37 16:10:39 -3837.763503 0.0069 MDMin: 38 16:10:39 -3837.763617 0.0063 MDMin: 39 16:10:40 -3837.763676 0.0059 MDMin: 40 16:10:41 -3837.763741 0.0066 MDMin: 41 16:10:41 -3837.763814 0.0057 MDMin: 42 16:10:42 -3837.763878 0.0052 MDMin: 43 16:10:42 -3837.763946 0.0046 MDMin: 44 16:10:43 -3837.763975 0.0053 MDMin: 45 16:10:44 -3837.763995 0.0048 MDMin: 46 16:10:44 -3837.764055 0.0044 MDMin: 47 16:10:45 -3837.764087 0.0036 MDMin: 48 16:10:47 -3837.764141 0.0044 MDMin: 49 16:10:47 -3837.764200 0.0040 MDMin: 50 16:10:48 -3837.764250 0.0038 MDMin: 51 16:10:49 -3837.764261 0.0030 MDMin: 52 16:10:50 -3837.764295 0.0035 MDMin: 53 16:10:51 -3837.764345 0.0033 MDMin: 54 16:10:52 -3837.764379 0.0033 MDMin: 55 16:10:53 -3837.764401 0.0025 MDMin: 56 16:10:54 -3837.764445 0.0029 MDMin: 57 16:10:55 -3837.764451 0.0027 MDMin: 58 16:10:56 -3837.764471 0.0029 MDMin: 59 16:10:57 -3837.764497 0.0022 MDMin: 60 16:10:57 -3837.764495 0.0024 MDMin: 61 16:10:58 -3837.764515 0.0022 MDMin: 62 16:10:59 -3837.764522 0.0026 MDMin: 63 16:11:00 -3837.764544 0.0019 MDMin: 64 16:11:00 -3837.764567 0.0020 MDMin: 65 16:11:00 -3837.764572 0.0018 MDMin: 66 16:11:01 -3837.764577 0.0022 MDMin: 67 16:11:02 -3837.764586 0.0016 MDMin: 68 16:11:03 -3837.764576 0.0017 MDMin: 69 16:11:04 -3837.764588 0.0015 MDMin: 70 16:11:04 -3837.764600 0.0019 MDMin: 71 16:11:04 -3837.764608 0.0015 MDMin: 72 16:11:05 -3837.764605 0.0014 MDMin: 73 16:11:05 -3837.764613 0.0013 MDMin: 74 16:11:06 -3837.764623 0.0015 MDMin: 75 16:11:06 -3837.764631 0.0016 MDMin: 76 16:11:07 -3837.764626 0.0012 MDMin: 77 16:11:07 -3837.764623 0.0011 MDMin: 78 16:11:08 -3837.764631 0.0012 MDMin: 79 16:11:09 -3837.764638 0.0014 MDMin: 80 16:11:09 -3837.764633 0.0011 MDMin: 81 16:11:10 -3837.764637 0.0010 MDMin: 82 16:11:10 -3837.764652 0.0010 Optimization terminated successfully. Current function value: 3837.759895 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7140613929382198 Migration Energy: 0.8735354648747489 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8757286937402569, 1.7048099701037245] [5, 0.8741710200715715, 1.7087111548862595] [6, 0.8735354648747489, 1.7140613929382198] [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: [0.8757286937402569, 0.8741710200715715] Fitting Results: (array([0.87253674, 0.20428507]), 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: [0.8741710200715715, 0.8735354648747489] Fitting Results: (array([0.87266245, 0.18857132]), 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: [0.8757286937402569, 0.8741710200715715, 0.8735354648747489] Fitting Results: (array([0.87259203, 0.2002891 ]), array([8.56508678e-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: [1.7048099701037245, 1.7087111548862595] Fitting Results: (array([ 1.7128042 , -0.51163079]), 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: [1.7087111548862595, 1.7140613929382198] Fitting Results: (array([ 1.72141062, -1.58743327]), 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: [1.7048099701037245, 1.7087111548862595, 1.7140613929382198] Fitting Results: (array([ 1.7165894 , -0.78520514]), array([4.01455317e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8726624494944981, 7.042135358004131e-05] Vacancy Formation Energy: [1.7214106210315718, 0.004821221581307267] 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" 0.8726624494944981 "source-unit" "eV" "source-std-uncert-value" 7.042135358004131e-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" 3.519618335366251 "source-unit" "angstrom" } "host-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "host-c" { "source-value" 3.519618335366251 "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" [ "Ni" ] } } { "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" 1.7214106210315718 "source-unit" "eV" "source-std-uncert-value" 0.004821221581307267 } "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" 3.519618335366251 "source-unit" "angstrom" } "host-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "host-c" { "source-value" 3.519618335366251 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.799988375201153 "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" 3.519618335366251 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519618335366251 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519618335366251 "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" [ "Ni" ] } } ]