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_2004_Ni__MO_110256178378_005 fcc [3.5196183800697343] 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 16:11:50 -1131.365518 2.3498 MDMin: 1 16:11:51 -1131.738681 1.4712 MDMin: 2 16:11:51 -1132.054497 0.3377 MDMin: 3 16:11:51 -1132.112857 0.2895 MDMin: 4 16:11:52 -1132.136087 0.1387 MDMin: 5 16:11:52 -1132.147372 0.1282 MDMin: 6 16:11:53 -1132.154245 0.0827 MDMin: 7 16:11:53 -1132.158589 0.0799 MDMin: 8 16:11:54 -1132.161845 0.0576 MDMin: 9 16:11:54 -1132.164272 0.0575 MDMin: 10 16:11:54 -1132.166075 0.0498 MDMin: 11 16:11:54 -1132.167208 0.0561 MDMin: 12 16:11:54 -1132.167993 0.0409 MDMin: 13 16:11:55 -1132.168691 0.0407 MDMin: 14 16:11:55 -1132.169362 0.0427 MDMin: 15 16:11:55 -1132.169867 0.0378 MDMin: 16 16:11:55 -1132.170271 0.0314 MDMin: 17 16:11:55 -1132.170622 0.0244 MDMin: 18 16:11:56 -1132.170993 0.0296 MDMin: 19 16:11:56 -1132.171283 0.0281 MDMin: 20 16:11:56 -1132.171516 0.0176 MDMin: 21 16:11:56 -1132.171740 0.0165 MDMin: 22 16:11:56 -1132.171955 0.0171 MDMin: 23 16:11:56 -1132.172141 0.0203 MDMin: 24 16:11:56 -1132.172255 0.0115 MDMin: 25 16:11:57 -1132.172393 0.0113 MDMin: 26 16:11:57 -1132.172542 0.0118 MDMin: 27 16:11:57 -1132.172645 0.0146 MDMin: 28 16:11:57 -1132.172714 0.0079 MDMin: 29 16:11:57 -1132.172786 0.0070 MDMin: 30 16:11:58 -1132.172899 0.0076 MDMin: 31 16:11:58 -1132.172978 0.0096 MDMin: 32 16:11:58 -1132.173027 0.0057 MDMin: 33 16:11:58 -1132.173067 0.0050 MDMin: 34 16:11:58 -1132.173116 0.0058 MDMin: 35 16:11:59 -1132.173160 0.0074 MDMin: 36 16:11:59 -1132.173183 0.0049 MDMin: 37 16:11:59 -1132.173214 0.0037 MDMin: 38 16:11:59 -1132.173237 0.0040 MDMin: 39 16:11:59 -1132.173265 0.0057 MDMin: 40 16:12:00 -1132.173281 0.0048 MDMin: 41 16:12:00 -1132.173291 0.0027 MDMin: 42 16:12:00 -1132.173307 0.0026 MDMin: 43 16:12:00 -1132.173327 0.0034 MDMin: 44 16:12:01 -1132.173342 0.0057 MDMin: 45 16:12:01 -1132.173346 0.0019 MDMin: 46 16:12:01 -1132.173356 0.0018 MDMin: 47 16:12:01 -1132.173369 0.0020 MDMin: 48 16:12:02 -1132.173381 0.0044 MDMin: 49 16:12:02 -1132.173384 0.0013 MDMin: 50 16:12:02 -1132.173389 0.0012 MDMin: 51 16:12:02 -1132.173397 0.0011 MDMin: 52 16:12:03 -1132.173398 0.0015 MDMin: 53 16:12:03 -1132.173403 0.0035 MDMin: 54 16:12:03 -1132.173404 0.0013 MDMin: 55 16:12:03 -1132.173408 0.0022 MDMin: 56 16:12:03 -1132.173409 0.0009 Optimization terminated successfully. Current function value: 1132.168702 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7048174471237871 Migration Energy: 0.8757873267188643 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:12:04 -2217.160660 2.3507 MDMin: 1 16:12:05 -2217.534111 1.4714 MDMin: 2 16:12:06 -2217.850049 0.3377 MDMin: 3 16:12:06 -2217.908284 0.2894 MDMin: 4 16:12:07 -2217.931607 0.1385 MDMin: 5 16:12:08 -2217.942922 0.1281 MDMin: 6 16:12:10 -2217.949614 0.0833 MDMin: 7 16:12:11 -2217.953907 0.0802 MDMin: 8 16:12:13 -2217.957228 0.0575 MDMin: 9 16:12:16 -2217.959536 0.0577 MDMin: 10 16:12:18 -2217.961058 0.0500 MDMin: 11 16:12:19 -2217.962143 0.0554 MDMin: 12 16:12:21 -2217.962892 0.0408 MDMin: 13 16:12:22 -2217.963639 0.0417 MDMin: 14 16:12:23 -2217.964381 0.0446 MDMin: 15 16:12:24 -2217.965015 0.0402 MDMin: 16 16:12:25 -2217.965499 0.0345 MDMin: 17 16:12:26 -2217.965938 0.0275 MDMin: 18 16:12:27 -2217.966429 0.0341 MDMin: 19 16:12:28 -2217.966843 0.0337 MDMin: 20 16:12:29 -2217.967151 0.0228 MDMin: 21 16:12:30 -2217.967440 0.0214 MDMin: 22 16:12:31 -2217.967750 0.0204 MDMin: 23 16:12:33 -2217.968027 0.0264 MDMin: 24 16:12:34 -2217.968218 0.0150 MDMin: 25 16:12:35 -2217.968383 0.0144 MDMin: 26 16:12:36 -2217.968579 0.0130 MDMin: 27 16:12:38 -2217.968805 0.0183 MDMin: 28 16:12:39 -2217.968916 0.0108 MDMin: 29 16:12:40 -2217.969041 0.0091 MDMin: 30 16:12:41 -2217.969147 0.0082 MDMin: 31 16:12:43 -2217.969270 0.0117 MDMin: 32 16:12:44 -2217.969373 0.0096 MDMin: 33 16:12:45 -2217.969435 0.0068 MDMin: 34 16:12:46 -2217.969493 0.0066 MDMin: 35 16:12:47 -2217.969599 0.0079 MDMin: 36 16:12:48 -2217.969659 0.0099 MDMin: 37 16:12:49 -2217.969713 0.0052 MDMin: 38 16:12:50 -2217.969759 0.0052 MDMin: 39 16:12:51 -2217.969847 0.0060 MDMin: 40 16:12:53 -2217.969873 0.0093 MDMin: 41 16:12:53 -2217.969910 0.0041 MDMin: 42 16:12:54 -2217.969926 0.0041 MDMin: 43 16:12:54 -2217.969982 0.0043 MDMin: 44 16:12:55 -2217.970028 0.0075 MDMin: 45 16:12:56 -2217.970068 0.0038 MDMin: 46 16:12:58 -2217.970078 0.0032 MDMin: 47 16:12:59 -2217.970086 0.0030 MDMin: 48 16:13:00 -2217.970117 0.0049 MDMin: 49 16:13:01 -2217.970136 0.0047 MDMin: 50 16:13:02 -2217.970145 0.0024 MDMin: 51 16:13:03 -2217.970177 0.0023 MDMin: 52 16:13:04 -2217.970201 0.0024 MDMin: 53 16:13:05 -2217.970241 0.0046 MDMin: 54 16:13:06 -2217.970249 0.0031 MDMin: 55 16:13:07 -2217.970248 0.0019 MDMin: 56 16:13:08 -2217.970258 0.0017 MDMin: 57 16:13:09 -2217.970272 0.0020 MDMin: 58 16:13:09 -2217.970284 0.0035 MDMin: 59 16:13:10 -2217.970288 0.0015 MDMin: 60 16:13:12 -2217.970303 0.0014 MDMin: 61 16:13:12 -2217.970341 0.0014 MDMin: 62 16:13:13 -2217.970350 0.0024 MDMin: 63 16:13:14 -2217.970364 0.0015 MDMin: 64 16:13:15 -2217.970366 0.0011 MDMin: 65 16:13:16 -2217.970372 0.0010 MDMin: 66 16:13:17 -2217.970379 0.0010 Optimization terminated successfully. Current function value: 2217.965640 Iterations: 15 Function evaluations: 30 Formation Energy: 1.708601274675857 Migration Energy: 0.8744016900345741 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:13:19 -3836.955910 2.3474 MDMin: 1 16:13:20 -3837.328511 1.4696 MDMin: 2 16:13:21 -3837.643808 0.3368 MDMin: 3 16:13:22 -3837.701837 0.2892 MDMin: 4 16:13:23 -3837.725273 0.1382 MDMin: 5 16:13:25 -3837.736720 0.1279 MDMin: 6 16:13:25 -3837.743145 0.0834 MDMin: 7 16:13:27 -3837.747191 0.0804 MDMin: 8 16:13:28 -3837.750335 0.0576 MDMin: 9 16:13:29 -3837.752471 0.0574 MDMin: 10 16:13:30 -3837.754266 0.0497 MDMin: 11 16:13:31 -3837.755406 0.0548 MDMin: 12 16:13:33 -3837.756239 0.0402 MDMin: 13 16:13:34 -3837.757018 0.0409 MDMin: 14 16:13:34 -3837.757741 0.0441 MDMin: 15 16:13:36 -3837.758353 0.0393 MDMin: 16 16:13:37 -3837.758856 0.0336 MDMin: 17 16:13:38 -3837.759316 0.0270 MDMin: 18 16:13:40 -3837.759831 0.0337 MDMin: 19 16:13:40 -3837.760294 0.0334 MDMin: 20 16:13:41 -3837.760575 0.0224 MDMin: 21 16:13:42 -3837.760904 0.0211 MDMin: 22 16:13:43 -3837.761253 0.0202 MDMin: 23 16:13:44 -3837.761528 0.0262 MDMin: 24 16:13:45 -3837.761731 0.0149 MDMin: 25 16:13:46 -3837.761929 0.0142 MDMin: 26 16:13:46 -3837.762172 0.0131 MDMin: 27 16:13:47 -3837.762380 0.0177 MDMin: 28 16:13:48 -3837.762558 0.0112 MDMin: 29 16:13:49 -3837.762682 0.0092 MDMin: 30 16:13:50 -3837.762828 0.0083 MDMin: 31 16:13:51 -3837.762971 0.0109 MDMin: 32 16:13:51 -3837.763083 0.0089 MDMin: 33 16:13:52 -3837.763183 0.0070 MDMin: 34 16:13:53 -3837.763311 0.0065 MDMin: 35 16:13:54 -3837.763423 0.0074 MDMin: 36 16:13:55 -3837.763489 0.0084 MDMin: 37 16:13:56 -3837.763562 0.0055 MDMin: 38 16:13:57 -3837.763657 0.0054 MDMin: 39 16:13:58 -3837.763739 0.0056 MDMin: 40 16:13:59 -3837.763828 0.0072 MDMin: 41 16:14:00 -3837.763865 0.0045 MDMin: 42 16:14:01 -3837.763917 0.0045 MDMin: 43 16:14:02 -3837.763993 0.0042 MDMin: 44 16:14:03 -3837.764047 0.0058 MDMin: 45 16:14:04 -3837.764067 0.0040 MDMin: 46 16:14:04 -3837.764090 0.0037 MDMin: 47 16:14:05 -3837.764136 0.0034 MDMin: 48 16:14:07 -3837.764217 0.0045 MDMin: 49 16:14:08 -3837.764283 0.0042 MDMin: 50 16:14:08 -3837.764294 0.0030 MDMin: 51 16:14:10 -3837.764325 0.0028 MDMin: 52 16:14:10 -3837.764367 0.0033 MDMin: 53 16:14:11 -3837.764414 0.0042 MDMin: 54 16:14:12 -3837.764420 0.0026 MDMin: 55 16:14:13 -3837.764448 0.0023 MDMin: 56 16:14:14 -3837.764475 0.0025 MDMin: 57 16:14:15 -3837.764504 0.0030 MDMin: 58 16:14:15 -3837.764521 0.0029 MDMin: 59 16:14:16 -3837.764530 0.0020 MDMin: 60 16:14:17 -3837.764548 0.0019 MDMin: 61 16:14:17 -3837.764582 0.0018 MDMin: 62 16:14:18 -3837.764597 0.0032 MDMin: 63 16:14:19 -3837.764596 0.0017 MDMin: 64 16:14:20 -3837.764602 0.0015 MDMin: 65 16:14:20 -3837.764614 0.0015 MDMin: 66 16:14:21 -3837.764622 0.0014 MDMin: 67 16:14:22 -3837.764643 0.0016 MDMin: 68 16:14:23 -3837.764638 0.0035 MDMin: 69 16:14:24 -3837.764640 0.0016 MDMin: 70 16:14:25 -3837.764648 0.0019 MDMin: 71 16:14:26 -3837.764651 0.0011 MDMin: 72 16:14:27 -3837.764649 0.0011 MDMin: 73 16:14:27 -3837.764640 0.0010 MDMin: 74 16:14:28 -3837.764643 0.0010 MDMin: 75 16:14:28 -3837.764645 0.0023 MDMin: 76 16:14:29 -3837.764638 0.0009 Optimization terminated successfully. Current function value: 3837.759871 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7140669795808208 Migration Energy: 0.873715083593197 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8757873267188643, 1.7048174471237871] [5, 0.8744016900345741, 1.708601274675857] [6, 0.873715083593197, 1.7140669795808208] [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: [0.8757873267188643, 0.8744016900345741] Fitting Results: (array([0.87294791, 0.18172284]), 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: [0.8744016900345741, 0.873715083593197] Fitting Results: (array([0.87277194, 0.20371839]), 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: [0.8757873267188643, 0.8744016900345741, 0.873715083593197] Fitting Results: (array([0.87287052, 0.18731627]), array([1.67819267e-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: [1.7048174471237871, 1.708601274675857] Fitting Results: (array([ 1.71257119, -0.49623968]), 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: [1.708601274675857, 1.7140669795808208] Fitting Results: (array([ 1.72157482, -1.62169266]), 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: [1.7048174471237871, 1.708601274675857, 1.7140669795808208] Fitting Results: (array([ 1.71653109, -0.78244005]), array([4.39366408e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8727719428770198, 9.857332245555295e-05] Vacancy Formation Energy: [1.7215748159887387, 0.00504373092337973] 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" 0.8727719428770198 "source-unit" "eV" "source-std-uncert-value" 9.857332245555295e-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" 3.5196183800697343 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196183800697343 "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" 1.7215748159887387 "source-unit" "eV" "source-std-uncert-value" 0.00504373092337973 } "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" 3.5196183800697343 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196183800697343 "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" -17.79998912175259 "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" 3.5196183800697343 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5196183800697343 "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" ] } } ]