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_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 fcc [3.520000994205475] 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 16:02:57 -1131.207502 3.1537 MDMin: 1 16:02:59 -1131.816421 1.6203 MDMin: 2 16:02:59 -1132.114439 0.6072 MDMin: 3 16:03:00 -1132.177528 0.2918 MDMin: 4 16:03:00 -1132.218780 0.3064 MDMin: 5 16:03:01 -1132.237999 0.0901 MDMin: 6 16:03:01 -1132.250843 0.1033 MDMin: 7 16:03:02 -1132.258532 0.1268 MDMin: 8 16:03:02 -1132.261622 0.1601 MDMin: 9 16:03:03 -1132.266654 0.0681 MDMin: 10 16:03:04 -1132.269373 0.0451 MDMin: 11 16:03:05 -1132.271573 0.0606 MDMin: 12 16:03:06 -1132.273312 0.0588 MDMin: 13 16:03:08 -1132.274756 0.0360 MDMin: 14 16:03:10 -1132.275780 0.0351 MDMin: 15 16:03:10 -1132.276726 0.0530 MDMin: 16 16:03:11 -1132.277434 0.0587 MDMin: 17 16:03:12 -1132.277894 0.0356 MDMin: 18 16:03:14 -1132.278346 0.0362 MDMin: 19 16:03:15 -1132.278797 0.0459 MDMin: 20 16:03:16 -1132.279146 0.0350 MDMin: 21 16:03:17 -1132.279398 0.0215 MDMin: 22 16:03:18 -1132.279660 0.0227 MDMin: 23 16:03:19 -1132.279932 0.0217 MDMin: 24 16:03:21 -1132.280148 0.0245 MDMin: 25 16:03:22 -1132.280299 0.0175 MDMin: 26 16:03:23 -1132.280455 0.0161 MDMin: 27 16:03:23 -1132.280618 0.0231 MDMin: 28 16:03:25 -1132.280743 0.0286 MDMin: 29 16:03:26 -1132.280824 0.0164 MDMin: 30 16:03:27 -1132.280911 0.0160 MDMin: 31 16:03:28 -1132.281007 0.0177 MDMin: 32 16:03:30 -1132.281079 0.0194 MDMin: 33 16:03:31 -1132.281127 0.0095 MDMin: 34 16:03:33 -1132.281183 0.0085 MDMin: 35 16:03:35 -1132.281247 0.0123 MDMin: 36 16:03:36 -1132.281293 0.0122 MDMin: 37 16:03:37 -1132.281321 0.0060 MDMin: 38 16:03:38 -1132.281358 0.0051 MDMin: 39 16:03:40 -1132.281401 0.0085 MDMin: 40 16:03:41 -1132.281431 0.0094 MDMin: 41 16:03:41 -1132.281447 0.0040 MDMin: 42 16:03:42 -1132.281471 0.0035 MDMin: 43 16:03:44 -1132.281501 0.0058 MDMin: 44 16:03:45 -1132.281523 0.0077 MDMin: 45 16:03:46 -1132.281531 0.0027 MDMin: 46 16:03:48 -1132.281547 0.0025 MDMin: 47 16:03:50 -1132.281571 0.0024 MDMin: 48 16:03:51 -1132.281596 0.0055 MDMin: 49 16:03:53 -1132.281604 0.0053 MDMin: 50 16:03:54 -1132.281606 0.0022 MDMin: 51 16:03:55 -1132.281615 0.0029 MDMin: 52 16:03:57 -1132.281621 0.0025 MDMin: 53 16:03:57 -1132.281625 0.0016 MDMin: 54 16:03:58 -1132.281631 0.0015 MDMin: 55 16:04:00 -1132.281638 0.0023 MDMin: 56 16:04:02 -1132.281643 0.0023 MDMin: 57 16:04:04 -1132.281646 0.0011 MDMin: 58 16:04:05 -1132.281651 0.0011 MDMin: 59 16:04:06 -1132.281657 0.0016 MDMin: 60 16:04:07 -1132.281662 0.0022 MDMin: 61 16:04:08 -1132.281664 0.0008 Optimization terminated successfully. Current function value: 1132.276803 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5604310391054241 Migration Energy: 0.9794764367188691 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:04:15 -2217.069853 3.1564 MDMin: 1 16:04:18 -2217.679637 1.6207 MDMin: 2 16:04:18 -2217.977894 0.6079 MDMin: 3 16:04:19 -2218.041040 0.2917 MDMin: 4 16:04:20 -2218.082241 0.3068 MDMin: 5 16:04:22 -2218.101464 0.0895 MDMin: 6 16:04:22 -2218.114327 0.1024 MDMin: 7 16:04:24 -2218.121843 0.1265 MDMin: 8 16:04:25 -2218.124958 0.1563 MDMin: 9 16:04:27 -2218.129592 0.0705 MDMin: 10 16:04:30 -2218.132222 0.0455 MDMin: 11 16:04:31 -2218.134370 0.0579 MDMin: 12 16:04:32 -2218.136113 0.0555 MDMin: 13 16:04:34 -2218.137572 0.0397 MDMin: 14 16:04:35 -2218.138642 0.0376 MDMin: 15 16:04:37 -2218.139626 0.0506 MDMin: 16 16:04:39 -2218.140442 0.0575 MDMin: 17 16:04:39 -2218.141017 0.0418 MDMin: 18 16:04:41 -2218.141531 0.0378 MDMin: 19 16:04:42 -2218.142056 0.0427 MDMin: 20 16:04:43 -2218.142524 0.0361 MDMin: 21 16:04:44 -2218.142892 0.0268 MDMin: 22 16:04:46 -2218.143233 0.0257 MDMin: 23 16:04:47 -2218.143590 0.0312 MDMin: 24 16:04:48 -2218.143916 0.0376 MDMin: 25 16:04:48 -2218.144167 0.0331 MDMin: 26 16:04:48 -2218.144386 0.0300 MDMin: 27 16:04:49 -2218.144612 0.0311 MDMin: 28 16:04:49 -2218.144822 0.0366 MDMin: 29 16:04:50 -2218.144989 0.0269 MDMin: 30 16:04:51 -2218.145141 0.0228 MDMin: 31 16:04:52 -2218.145303 0.0213 MDMin: 32 16:04:53 -2218.145458 0.0246 MDMin: 33 16:04:55 -2218.145581 0.0211 MDMin: 34 16:04:57 -2218.145689 0.0147 MDMin: 35 16:04:58 -2218.145806 0.0168 MDMin: 36 16:05:00 -2218.145921 0.0177 MDMin: 37 16:05:01 -2218.146011 0.0170 MDMin: 38 16:05:01 -2218.146086 0.0103 MDMin: 39 16:05:02 -2218.146169 0.0120 MDMin: 40 16:05:03 -2218.146253 0.0131 MDMin: 41 16:05:04 -2218.146319 0.0133 MDMin: 42 16:05:06 -2218.146370 0.0071 MDMin: 43 16:05:07 -2218.146429 0.0083 MDMin: 44 16:05:08 -2218.146491 0.0093 MDMin: 45 16:05:10 -2218.146540 0.0104 MDMin: 46 16:05:11 -2218.146575 0.0053 MDMin: 47 16:05:12 -2218.146615 0.0056 MDMin: 48 16:05:14 -2218.146662 0.0071 MDMin: 49 16:05:16 -2218.146699 0.0082 MDMin: 50 16:05:17 -2218.146722 0.0044 MDMin: 51 16:05:18 -2218.146750 0.0041 MDMin: 52 16:05:20 -2218.146785 0.0058 MDMin: 53 16:05:21 -2218.146813 0.0067 MDMin: 54 16:05:22 -2218.146829 0.0036 MDMin: 55 16:05:24 -2218.146849 0.0033 MDMin: 56 16:05:25 -2218.146874 0.0045 MDMin: 57 16:05:26 -2218.146896 0.0058 MDMin: 58 16:05:28 -2218.146907 0.0031 MDMin: 59 16:05:29 -2218.146921 0.0027 MDMin: 60 16:05:30 -2218.146938 0.0033 MDMin: 61 16:05:31 -2218.146955 0.0046 MDMin: 62 16:05:32 -2218.146965 0.0031 MDMin: 63 16:05:33 -2218.146973 0.0022 MDMin: 64 16:05:34 -2218.146985 0.0022 MDMin: 65 16:05:35 -2218.146999 0.0033 MDMin: 66 16:05:37 -2218.147007 0.0034 MDMin: 67 16:05:37 -2218.147012 0.0018 MDMin: 68 16:05:39 -2218.147021 0.0017 MDMin: 69 16:05:39 -2218.147033 0.0018 MDMin: 70 16:05:40 -2218.147043 0.0041 MDMin: 71 16:05:41 -2218.147046 0.0014 MDMin: 72 16:05:42 -2218.147053 0.0013 MDMin: 73 16:05:43 -2218.147062 0.0013 MDMin: 74 16:05:44 -2218.147073 0.0026 MDMin: 75 16:05:46 -2218.147077 0.0019 MDMin: 76 16:05:47 -2218.147079 0.0011 MDMin: 77 16:05:47 -2218.147083 0.0011 MDMin: 78 16:05:49 -2218.147088 0.0013 MDMin: 79 16:05:50 -2218.147092 0.0013 MDMin: 80 16:05:50 -2218.147095 0.0009 Optimization terminated successfully. Current function value: 2218.142185 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5602011310415946 Migration Energy: 0.9781571845314829 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:54 -3836.966665 3.1531 MDMin: 1 16:05:54 -3837.575348 1.6194 MDMin: 2 16:05:55 -3837.873076 0.6079 MDMin: 3 16:05:56 -3837.936141 0.2912 MDMin: 4 16:05:58 -3837.977270 0.3066 MDMin: 5 16:05:59 -3837.996476 0.0892 MDMin: 6 16:06:00 -3838.009355 0.1022 MDMin: 7 16:06:01 -3838.016939 0.1260 MDMin: 8 16:06:02 -3838.019977 0.1575 MDMin: 9 16:06:03 -3838.024648 0.0721 MDMin: 10 16:06:05 -3838.027277 0.0464 MDMin: 11 16:06:06 -3838.029395 0.0572 MDMin: 12 16:06:07 -3838.031114 0.0534 MDMin: 13 16:06:08 -3838.032532 0.0405 MDMin: 14 16:06:09 -3838.033580 0.0381 MDMin: 15 16:06:10 -3838.034528 0.0493 MDMin: 16 16:06:11 -3838.035318 0.0546 MDMin: 17 16:06:12 -3838.035890 0.0416 MDMin: 18 16:06:14 -3838.036397 0.0371 MDMin: 19 16:06:15 -3838.036911 0.0407 MDMin: 20 16:06:16 -3838.037376 0.0349 MDMin: 21 16:06:17 -3838.037753 0.0260 MDMin: 22 16:06:18 -3838.038102 0.0279 MDMin: 23 16:06:19 -3838.038464 0.0332 MDMin: 24 16:06:20 -3838.038801 0.0389 MDMin: 25 16:06:22 -3838.039069 0.0350 MDMin: 26 16:06:23 -3838.039303 0.0327 MDMin: 27 16:06:24 -3838.039544 0.0320 MDMin: 28 16:06:25 -3838.039775 0.0373 MDMin: 29 16:06:26 -3838.039968 0.0285 MDMin: 30 16:06:27 -3838.040143 0.0247 MDMin: 31 16:06:29 -3838.040328 0.0228 MDMin: 32 16:06:30 -3838.040510 0.0253 MDMin: 33 16:06:31 -3838.040663 0.0234 MDMin: 34 16:06:32 -3838.040797 0.0165 MDMin: 35 16:06:33 -3838.040940 0.0183 MDMin: 36 16:06:34 -3838.041083 0.0188 MDMin: 37 16:06:35 -3838.041204 0.0191 MDMin: 38 16:06:36 -3838.041307 0.0126 MDMin: 39 16:06:36 -3838.041415 0.0136 MDMin: 40 16:06:37 -3838.041528 0.0140 MDMin: 41 16:06:38 -3838.041625 0.0150 MDMin: 42 16:06:39 -3838.041703 0.0095 MDMin: 43 16:06:40 -3838.041785 0.0098 MDMin: 44 16:06:41 -3838.041873 0.0101 MDMin: 45 16:06:41 -3838.041950 0.0117 MDMin: 46 16:06:42 -3838.042010 0.0072 MDMin: 47 16:06:42 -3838.042072 0.0071 MDMin: 48 16:06:43 -3838.042141 0.0077 MDMin: 49 16:06:44 -3838.042204 0.0090 MDMin: 50 16:06:45 -3838.042250 0.0066 MDMin: 51 16:06:46 -3838.042297 0.0052 MDMin: 52 16:06:47 -3838.042350 0.0064 MDMin: 53 16:06:48 -3838.042401 0.0070 MDMin: 54 16:06:48 -3838.042438 0.0061 MDMin: 55 16:06:49 -3838.042472 0.0042 MDMin: 56 16:06:50 -3838.042513 0.0051 MDMin: 57 16:06:51 -3838.042554 0.0060 MDMin: 58 16:06:52 -3838.042585 0.0056 MDMin: 59 16:06:52 -3838.042610 0.0036 MDMin: 60 16:06:53 -3838.042641 0.0040 MDMin: 61 16:06:54 -3838.042675 0.0049 MDMin: 62 16:06:54 -3838.042701 0.0053 MDMin: 63 16:06:55 -3838.042719 0.0030 MDMin: 64 16:06:56 -3838.042743 0.0031 MDMin: 65 16:06:56 -3838.042770 0.0039 MDMin: 66 16:06:57 -3838.042792 0.0050 MDMin: 67 16:06:57 -3838.042806 0.0026 MDMin: 68 16:06:58 -3838.042824 0.0026 MDMin: 69 16:06:58 -3838.042846 0.0030 MDMin: 70 16:06:59 -3838.042865 0.0044 MDMin: 71 16:06:59 -3838.042876 0.0023 MDMin: 72 16:07:00 -3838.042889 0.0022 MDMin: 73 16:07:01 -3838.042906 0.0023 MDMin: 74 16:07:01 -3838.042922 0.0037 MDMin: 75 16:07:02 -3838.042931 0.0021 MDMin: 76 16:07:02 -3838.042940 0.0019 MDMin: 77 16:07:03 -3838.042953 0.0019 MDMin: 78 16:07:04 -3838.042967 0.0028 MDMin: 79 16:07:05 -3838.042976 0.0025 MDMin: 80 16:07:05 -3838.042982 0.0016 MDMin: 81 16:07:06 -3838.042992 0.0016 MDMin: 82 16:07:07 -3838.043004 0.0020 MDMin: 83 16:07:08 -3838.043014 0.0029 MDMin: 84 16:07:08 -3838.043018 0.0014 MDMin: 85 16:07:09 -3838.043025 0.0014 MDMin: 86 16:07:10 -3838.043036 0.0015 MDMin: 87 16:07:10 -3838.043045 0.0026 MDMin: 88 16:07:10 -3838.043049 0.0013 MDMin: 89 16:07:11 -3838.043054 0.0012 MDMin: 90 16:07:11 -3838.043060 0.0012 MDMin: 91 16:07:12 -3838.043069 0.0016 MDMin: 92 16:07:12 -3838.043074 0.0018 MDMin: 93 16:07:12 -3838.043076 0.0010 MDMin: 94 16:07:13 -3838.043081 0.0010 Optimization terminated successfully. Current function value: 3838.038142 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5600878498948987 Migration Energy: 0.9775390409058673 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9794764367188691, 1.5604310391054241] [5, 0.9781571845314829, 1.5602011310415946] [6, 0.9775390409058673, 1.5600878498948987] [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: [0.9794764367188691, 0.9781571845314829] Fitting Results: (array([0.97677305, 0.17301668]), 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: [0.9781571845314829, 0.9775390409058673] Fitting Results: (array([0.97668994, 0.18340525]), 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: [0.9794764367188691, 0.9781571845314829, 0.9775390409058673] Fitting Results: (array([0.9767365 , 0.17565847]), array([3.74355122e-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: [1.5604310391054241, 1.5602011310415946] Fitting Results: (array([1.55995992, 0.03015188]), 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: [1.5602011310415946, 1.5600878498948987] Fitting Results: (array([1.55993224, 0.03361089]), 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: [1.5604310391054241, 1.5602011310415946, 1.5600878498948987] Fitting Results: (array([1.55994775, 0.0310315 ]), array([4.15027034e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.976689942519033, 4.6556505443384744e-05] Vacancy Formation Energy: [1.559932243924163, 1.5501605411527564e-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" 0.976689942519033 "source-unit" "eV" "source-std-uncert-value" 4.6556505443384744e-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" 3.520000994205475 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000994205475 "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" 1.559932243924163 "source-unit" "eV" "source-std-uncert-value" 1.5501605411527564e-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" 3.520000994205475 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000994205475 "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" -17.801046439143832 "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" 3.520000994205475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000994205475 "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" ] } } ]