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_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 fcc [3.519999995827675] 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 16:07:28 -1131.663495 2.3923 MDMin: 1 16:07:29 -1132.037781 1.4854 MDMin: 2 16:07:29 -1132.340441 0.3017 MDMin: 3 16:07:30 -1132.396302 0.2451 MDMin: 4 16:07:30 -1132.419532 0.1239 MDMin: 5 16:07:31 -1132.428653 0.1794 MDMin: 6 16:07:32 -1132.436685 0.0546 MDMin: 7 16:07:32 -1132.440596 0.0434 MDMin: 8 16:07:33 -1132.444211 0.0756 MDMin: 9 16:07:34 -1132.446294 0.1003 MDMin: 10 16:07:35 -1132.447029 0.0323 MDMin: 11 16:07:35 -1132.448074 0.0321 MDMin: 12 16:07:35 -1132.449020 0.0594 MDMin: 13 16:07:36 -1132.449611 0.0625 MDMin: 14 16:07:37 -1132.449942 0.0291 MDMin: 15 16:07:37 -1132.450321 0.0327 MDMin: 16 16:07:39 -1132.450712 0.0425 MDMin: 17 16:07:39 -1132.450985 0.0418 MDMin: 18 16:07:41 -1132.451143 0.0172 MDMin: 19 16:07:42 -1132.451333 0.0152 MDMin: 20 16:07:43 -1132.451551 0.0205 MDMin: 21 16:07:44 -1132.451718 0.0259 MDMin: 22 16:07:45 -1132.451795 0.0076 MDMin: 23 16:07:46 -1132.451890 0.0075 MDMin: 24 16:07:48 -1132.452007 0.0085 MDMin: 25 16:07:49 -1132.452107 0.0129 MDMin: 26 16:07:50 -1132.452148 0.0065 MDMin: 27 16:07:51 -1132.452190 0.0049 MDMin: 28 16:07:52 -1132.452246 0.0052 MDMin: 29 16:07:53 -1132.452303 0.0073 MDMin: 30 16:07:54 -1132.452334 0.0076 MDMin: 31 16:07:55 -1132.452347 0.0032 MDMin: 32 16:07:56 -1132.452374 0.0030 MDMin: 33 16:07:57 -1132.452409 0.0026 MDMin: 34 16:07:58 -1132.452449 0.0025 MDMin: 35 16:07:59 -1132.452481 0.0116 MDMin: 36 16:08:00 -1132.452484 0.0030 MDMin: 37 16:08:01 -1132.452493 0.0053 MDMin: 38 16:08:02 -1132.452496 0.0016 MDMin: 39 16:08:03 -1132.452502 0.0018 MDMin: 40 16:08:04 -1132.452509 0.0024 MDMin: 41 16:08:05 -1132.452513 0.0018 MDMin: 42 16:08:06 -1132.452516 0.0011 MDMin: 43 16:08:07 -1132.452520 0.0011 MDMin: 44 16:08:08 -1132.452526 0.0013 MDMin: 45 16:08:09 -1132.452530 0.0017 MDMin: 46 16:08:10 -1132.452532 0.0007 Optimization terminated successfully. Current function value: 1132.448680 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4719889921022968 Migration Energy: 0.8293312238254202 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:13 -2217.464371 2.3918 MDMin: 1 16:08:15 -2217.838488 1.4848 MDMin: 2 16:08:16 -2218.140606 0.3010 MDMin: 3 16:08:16 -2218.196175 0.2435 MDMin: 4 16:08:18 -2218.219449 0.1227 MDMin: 5 16:08:19 -2218.228382 0.1821 MDMin: 6 16:08:19 -2218.236454 0.0547 MDMin: 7 16:08:20 -2218.240241 0.0426 MDMin: 8 16:08:21 -2218.243745 0.0748 MDMin: 9 16:08:22 -2218.245760 0.0975 MDMin: 10 16:08:23 -2218.246421 0.0317 MDMin: 11 16:08:24 -2218.247460 0.0311 MDMin: 12 16:08:25 -2218.248433 0.0588 MDMin: 13 16:08:26 -2218.249088 0.0641 MDMin: 14 16:08:27 -2218.249471 0.0333 MDMin: 15 16:08:28 -2218.249895 0.0356 MDMin: 16 16:08:28 -2218.250343 0.0445 MDMin: 17 16:08:29 -2218.250694 0.0452 MDMin: 18 16:08:30 -2218.250917 0.0238 MDMin: 19 16:08:30 -2218.251158 0.0186 MDMin: 20 16:08:31 -2218.251437 0.0236 MDMin: 21 16:08:33 -2218.251685 0.0306 MDMin: 22 16:08:34 -2218.251837 0.0177 MDMin: 23 16:08:34 -2218.251972 0.0109 MDMin: 24 16:08:35 -2218.252137 0.0105 MDMin: 25 16:08:36 -2218.252309 0.0156 MDMin: 26 16:08:38 -2218.252425 0.0162 MDMin: 27 16:08:39 -2218.252497 0.0069 MDMin: 28 16:08:40 -2218.252592 0.0072 MDMin: 29 16:08:41 -2218.252708 0.0107 MDMin: 30 16:08:43 -2218.252807 0.0176 MDMin: 31 16:08:44 -2218.252851 0.0067 MDMin: 32 16:08:45 -2218.252899 0.0051 MDMin: 33 16:08:46 -2218.252965 0.0057 MDMin: 34 16:08:48 -2218.253033 0.0105 MDMin: 35 16:08:49 -2218.253074 0.0102 MDMin: 36 16:08:50 -2218.253094 0.0032 MDMin: 37 16:08:50 -2218.253129 0.0030 MDMin: 38 16:08:51 -2218.253177 0.0031 MDMin: 39 16:08:51 -2218.253230 0.0056 MDMin: 40 16:08:52 -2218.253263 0.0119 MDMin: 41 16:08:54 -2218.253267 0.0058 MDMin: 42 16:08:55 -2218.253282 0.0049 MDMin: 43 16:08:55 -2218.253290 0.0019 MDMin: 44 16:08:57 -2218.253305 0.0018 MDMin: 45 16:08:58 -2218.253325 0.0017 MDMin: 46 16:08:58 -2218.253349 0.0032 MDMin: 47 16:08:59 -2218.253367 0.0110 MDMin: 48 16:09:01 -2218.253369 0.0038 MDMin: 49 16:09:02 -2218.253377 0.0050 MDMin: 50 16:09:04 -2218.253379 0.0011 MDMin: 51 16:09:05 -2218.253386 0.0011 MDMin: 52 16:09:06 -2218.253394 0.0013 MDMin: 53 16:09:06 -2218.253403 0.0034 MDMin: 54 16:09:08 -2218.253407 0.0031 MDMin: 55 16:09:08 -2218.253409 0.0008 Optimization terminated successfully. Current function value: 2218.249523 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4713757241293024 Migration Energy: 0.8291012814256646 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:13 -3837.265172 2.3901 MDMin: 1 16:09:15 -3837.638839 1.4839 MDMin: 2 16:09:16 -3837.940717 0.3007 MDMin: 3 16:09:17 -3837.996226 0.2438 MDMin: 4 16:09:18 -3838.019410 0.1227 MDMin: 5 16:09:19 -3838.028389 0.1810 MDMin: 6 16:09:20 -3838.036405 0.0547 MDMin: 7 16:09:21 -3838.040192 0.0429 MDMin: 8 16:09:22 -3838.043668 0.0755 MDMin: 9 16:09:23 -3838.045639 0.0974 MDMin: 10 16:09:25 -3838.046295 0.0316 MDMin: 11 16:09:26 -3838.047315 0.0310 MDMin: 12 16:09:27 -3838.048259 0.0576 MDMin: 13 16:09:28 -3838.048896 0.0603 MDMin: 14 16:09:29 -3838.049278 0.0332 MDMin: 15 16:09:30 -3838.049696 0.0356 MDMin: 16 16:09:31 -3838.050138 0.0435 MDMin: 17 16:09:32 -3838.050489 0.0440 MDMin: 18 16:09:33 -3838.050720 0.0248 MDMin: 19 16:09:34 -3838.050965 0.0191 MDMin: 20 16:09:34 -3838.051248 0.0234 MDMin: 21 16:09:35 -3838.051507 0.0294 MDMin: 22 16:09:37 -3838.051677 0.0182 MDMin: 23 16:09:38 -3838.051824 0.0111 MDMin: 24 16:09:39 -3838.052003 0.0099 MDMin: 25 16:09:40 -3838.052193 0.0147 MDMin: 26 16:09:42 -3838.052333 0.0159 MDMin: 27 16:09:43 -3838.052423 0.0076 MDMin: 28 16:09:44 -3838.052535 0.0075 MDMin: 29 16:09:45 -3838.052671 0.0098 MDMin: 30 16:09:46 -3838.052791 0.0141 MDMin: 31 16:09:47 -3838.052858 0.0071 MDMin: 32 16:09:48 -3838.052922 0.0054 MDMin: 33 16:09:48 -3838.053008 0.0049 MDMin: 34 16:09:49 -3838.053102 0.0082 MDMin: 35 16:09:50 -3838.053167 0.0076 MDMin: 36 16:09:51 -3838.053203 0.0039 MDMin: 37 16:09:52 -3838.053256 0.0035 MDMin: 38 16:09:53 -3838.053325 0.0042 MDMin: 39 16:09:54 -3838.053392 0.0057 MDMin: 40 16:09:55 -3838.053424 0.0041 MDMin: 41 16:09:55 -3838.053447 0.0027 MDMin: 42 16:09:56 -3838.053484 0.0025 MDMin: 43 16:09:57 -3838.053533 0.0025 MDMin: 44 16:09:58 -3838.053583 0.0039 MDMin: 45 16:09:58 -3838.053604 0.0033 MDMin: 46 16:09:59 -3838.053614 0.0020 MDMin: 47 16:10:01 -3838.053637 0.0019 MDMin: 48 16:10:02 -3838.053669 0.0018 MDMin: 49 16:10:03 -3838.053706 0.0022 MDMin: 50 16:10:04 -3838.053731 0.0041 MDMin: 51 16:10:06 -3838.053735 0.0019 MDMin: 52 16:10:07 -3838.053749 0.0019 MDMin: 53 16:10:08 -3838.053758 0.0014 MDMin: 54 16:10:09 -3838.053769 0.0014 MDMin: 55 16:10:10 -3838.053782 0.0014 MDMin: 56 16:10:11 -3838.053795 0.0019 MDMin: 57 16:10:12 -3838.053803 0.0016 MDMin: 58 16:10:13 -3838.053809 0.0012 MDMin: 59 16:10:14 -3838.053818 0.0013 MDMin: 60 16:10:15 -3838.053828 0.0023 MDMin: 61 16:10:16 -3838.053837 0.0035 MDMin: 62 16:10:17 -3838.053841 0.0013 MDMin: 63 16:10:18 -3838.053847 0.0012 MDMin: 64 16:10:19 -3838.053854 0.0020 MDMin: 65 16:10:20 -3838.053862 0.0038 MDMin: 66 16:10:21 -3838.053866 0.0026 MDMin: 67 16:10:23 -3838.053869 0.0009 Optimization terminated successfully. Current function value: 3838.049962 Iterations: 15 Function evaluations: 30 Formation Energy: 1.471200060375395 Migration Energy: 0.8288382614096008 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8293312238254202, 1.4719889921022968] [5, 0.8291012814256646, 1.4713757241293024] [6, 0.8288382614096008, 1.471200060375395] [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: [0.8293312238254202, 0.8291012814256646] Fitting Results: (array([0.82886003, 0.03015638]), 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: [0.8291012814256646, 0.8288382614096008] Fitting Results: (array([0.82847697, 0.07803891]), 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: [0.8293312238254202, 0.8291012814256646, 0.8288382614096008] Fitting Results: (array([0.82869156, 0.04233281]), array([7.95291303e-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: [1.4719889921022968, 1.4713757241293024] Fitting Results: (array([1.4707323 , 0.08042859]), 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: [1.4713757241293024, 1.471200060375395] Fitting Results: (array([1.47095876, 0.05212001]), 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: [1.4719889921022968, 1.4713757241293024, 1.471200060375395] Fitting Results: (array([1.4708319 , 0.07322978]), array([2.7797648e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8284769701787441, 0.00021458610718472215] Vacancy Formation Energy: [1.4709587640101374, 0.00012686520049953742] 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" 0.8284769701787441 "source-unit" "eV" "source-std-uncert-value" 0.00021458610718472215 } "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" 3.519999995827675 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999995827675 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999995827675 "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" 1.4709587640101374 "source-unit" "eV" "source-std-uncert-value" 0.00012686520049953742 } "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" 3.519999995827675 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999995827675 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999995827675 "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" -17.800000000000356 "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" 3.519999995827675 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999995827675 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999995827675 "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" ] } } ]