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: Cu MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 fcc [3.613315634429455] 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 11:55:00 -898.727872 3.1117 MDMin: 1 11:55:02 -899.379833 1.8587 MDMin: 2 11:55:03 -899.908322 0.4437 MDMin: 3 11:55:04 -900.013707 0.3611 MDMin: 4 11:55:04 -900.053004 0.1754 MDMin: 5 11:55:05 -900.071407 0.1277 MDMin: 6 11:55:06 -900.082020 0.1252 MDMin: 7 11:55:07 -900.088702 0.1483 MDMin: 8 11:55:08 -900.092449 0.1027 MDMin: 9 11:55:10 -900.094798 0.0878 MDMin: 10 11:55:11 -900.096994 0.0927 MDMin: 11 11:55:12 -900.098844 0.0886 MDMin: 12 11:55:14 -900.100167 0.0660 MDMin: 13 11:55:15 -900.101291 0.0535 MDMin: 14 11:55:16 -900.102459 0.0450 MDMin: 15 11:55:17 -900.103579 0.0533 MDMin: 16 11:55:18 -900.104453 0.0484 MDMin: 17 11:55:19 -900.105142 0.0294 MDMin: 18 11:55:21 -900.105859 0.0290 MDMin: 19 11:55:22 -900.106604 0.0295 MDMin: 20 11:55:23 -900.107231 0.0345 MDMin: 21 11:55:24 -900.107681 0.0212 MDMin: 22 11:55:24 -900.108117 0.0178 MDMin: 23 11:55:26 -900.108601 0.0183 MDMin: 24 11:55:26 -900.109058 0.0225 MDMin: 25 11:55:27 -900.109385 0.0197 MDMin: 26 11:55:29 -900.109648 0.0144 MDMin: 27 11:55:30 -900.109951 0.0136 MDMin: 28 11:55:31 -900.110278 0.0166 MDMin: 29 11:55:32 -900.110542 0.0204 MDMin: 30 11:55:34 -900.110711 0.0126 MDMin: 31 11:55:34 -900.110891 0.0098 MDMin: 32 11:55:36 -900.111107 0.0121 MDMin: 33 11:55:37 -900.111315 0.0167 MDMin: 34 11:55:37 -900.111448 0.0129 MDMin: 35 11:55:39 -900.111547 0.0071 MDMin: 36 11:55:40 -900.111674 0.0081 MDMin: 37 11:55:41 -900.111825 0.0104 MDMin: 38 11:55:42 -900.111953 0.0134 MDMin: 39 11:55:42 -900.112017 0.0070 MDMin: 40 11:55:44 -900.112086 0.0059 MDMin: 41 11:55:45 -900.112177 0.0060 MDMin: 42 11:55:47 -900.112275 0.0091 MDMin: 43 11:55:49 -900.112340 0.0107 MDMin: 44 11:55:50 -900.112372 0.0040 MDMin: 45 11:55:52 -900.112424 0.0039 MDMin: 46 11:55:53 -900.112494 0.0044 MDMin: 47 11:55:54 -900.112570 0.0084 MDMin: 48 11:55:56 -900.112610 0.0094 MDMin: 49 11:55:57 -900.112621 0.0042 MDMin: 50 11:55:58 -900.112652 0.0035 MDMin: 51 11:55:59 -900.112686 0.0045 MDMin: 52 11:55:59 -900.112718 0.0056 MDMin: 53 11:56:00 -900.112738 0.0039 MDMin: 54 11:56:01 -900.112757 0.0026 MDMin: 55 11:56:02 -900.112780 0.0030 MDMin: 56 11:56:04 -900.112805 0.0040 MDMin: 57 11:56:05 -900.112825 0.0042 MDMin: 58 11:56:06 -900.112837 0.0021 MDMin: 59 11:56:07 -900.112851 0.0021 MDMin: 60 11:56:08 -900.112871 0.0024 MDMin: 61 11:56:08 -900.112890 0.0036 MDMin: 62 11:56:09 -900.112901 0.0029 MDMin: 63 11:56:09 -900.112909 0.0015 MDMin: 64 11:56:10 -900.112921 0.0013 MDMin: 65 11:56:12 -900.112937 0.0019 MDMin: 66 11:56:13 -900.112954 0.0034 MDMin: 67 11:56:14 -900.112961 0.0019 MDMin: 68 11:56:15 -900.112967 0.0010 Optimization terminated successfully. Current function value: 900.105580 Iterations: 15 Function evaluations: 30 Formation Energy: 1.625121014144952 Migration Energy: 0.9692989220300205 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:56:23 -1762.484446 3.1183 MDMin: 1 11:56:24 -1763.138878 1.8604 MDMin: 2 11:56:25 -1763.667829 0.4443 MDMin: 3 11:56:26 -1763.772293 0.3615 MDMin: 4 11:56:27 -1763.810488 0.1732 MDMin: 5 11:56:29 -1763.828309 0.1236 MDMin: 6 11:56:30 -1763.838588 0.1237 MDMin: 7 11:56:32 -1763.844980 0.1512 MDMin: 8 11:56:33 -1763.848433 0.0977 MDMin: 9 11:56:34 -1763.850560 0.0839 MDMin: 10 11:56:36 -1763.852578 0.0892 MDMin: 11 11:56:37 -1763.854252 0.0871 MDMin: 12 11:56:38 -1763.855411 0.0628 MDMin: 13 11:56:39 -1763.856405 0.0492 MDMin: 14 11:56:41 -1763.857461 0.0428 MDMin: 15 11:56:43 -1763.858478 0.0512 MDMin: 16 11:56:44 -1763.859260 0.0464 MDMin: 17 11:56:46 -1763.859880 0.0276 MDMin: 18 11:56:48 -1763.860547 0.0282 MDMin: 19 11:56:49 -1763.861256 0.0281 MDMin: 20 11:56:51 -1763.861860 0.0349 MDMin: 21 11:56:53 -1763.862293 0.0197 MDMin: 22 11:56:55 -1763.862724 0.0180 MDMin: 23 11:56:57 -1763.863217 0.0176 MDMin: 24 11:56:58 -1763.863698 0.0237 MDMin: 25 11:57:00 -1763.864052 0.0209 MDMin: 26 11:57:01 -1763.864338 0.0137 MDMin: 27 11:57:02 -1763.864670 0.0142 MDMin: 28 11:57:04 -1763.865043 0.0160 MDMin: 29 11:57:06 -1763.865365 0.0224 MDMin: 30 11:57:08 -1763.865579 0.0133 MDMin: 31 11:57:09 -1763.865795 0.0113 MDMin: 32 11:57:11 -1763.866059 0.0121 MDMin: 33 11:57:12 -1763.866331 0.0181 MDMin: 34 11:57:14 -1763.866531 0.0152 MDMin: 35 11:57:16 -1763.866672 0.0096 MDMin: 36 11:57:17 -1763.866845 0.0089 MDMin: 37 11:57:18 -1763.867055 0.0121 MDMin: 38 11:57:19 -1763.867251 0.0153 MDMin: 39 11:57:20 -1763.867369 0.0119 MDMin: 40 11:57:21 -1763.867472 0.0071 MDMin: 41 11:57:22 -1763.867609 0.0075 MDMin: 42 11:57:23 -1763.867768 0.0098 MDMin: 43 11:57:24 -1763.867902 0.0153 MDMin: 44 11:57:25 -1763.867974 0.0069 MDMin: 45 11:57:27 -1763.868057 0.0055 MDMin: 46 11:57:28 -1763.868167 0.0066 MDMin: 47 11:57:29 -1763.868285 0.0113 MDMin: 48 11:57:30 -1763.868365 0.0107 MDMin: 49 11:57:31 -1763.868411 0.0043 MDMin: 50 11:57:31 -1763.868479 0.0042 MDMin: 51 11:57:32 -1763.868571 0.0056 MDMin: 52 11:57:32 -1763.868667 0.0100 MDMin: 53 11:57:33 -1763.868720 0.0103 MDMin: 54 11:57:33 -1763.868746 0.0034 MDMin: 55 11:57:34 -1763.868796 0.0033 MDMin: 56 11:57:34 -1763.868867 0.0031 MDMin: 57 11:57:35 -1763.868956 0.0028 MDMin: 58 11:57:36 -1763.869057 0.0027 MDMin: 59 11:57:37 -1763.869163 0.0068 MDMin: 60 11:57:39 -1763.869213 0.0190 MDMin: 61 11:57:40 -1763.869219 0.0093 MDMin: 62 11:57:41 -1763.869240 0.0087 MDMin: 63 11:57:43 -1763.869245 0.0046 MDMin: 64 11:57:43 -1763.869263 0.0029 MDMin: 65 11:57:45 -1763.869280 0.0024 MDMin: 66 11:57:47 -1763.869300 0.0024 MDMin: 67 11:57:48 -1763.869323 0.0034 MDMin: 68 11:57:50 -1763.869341 0.0038 MDMin: 69 11:57:51 -1763.869353 0.0021 MDMin: 70 11:57:52 -1763.869368 0.0020 MDMin: 71 11:57:53 -1763.869385 0.0022 MDMin: 72 11:57:55 -1763.869403 0.0035 MDMin: 73 11:57:56 -1763.869416 0.0027 MDMin: 74 11:57:56 -1763.869425 0.0017 MDMin: 75 11:57:57 -1763.869438 0.0016 MDMin: 76 11:57:58 -1763.869453 0.0024 MDMin: 77 11:57:59 -1763.869468 0.0032 MDMin: 78 11:58:01 -1763.869476 0.0021 MDMin: 79 11:58:02 -1763.869485 0.0013 MDMin: 80 11:58:03 -1763.869496 0.0015 MDMin: 81 11:58:04 -1763.869509 0.0021 MDMin: 82 11:58:05 -1763.869520 0.0031 MDMin: 83 11:58:06 -1763.869526 0.0013 MDMin: 84 11:58:07 -1763.869534 0.0011 MDMin: 85 11:58:08 -1763.869545 0.0013 MDMin: 86 11:58:10 -1763.869556 0.0024 MDMin: 87 11:58:11 -1763.869564 0.0023 MDMin: 88 11:58:12 -1763.869568 0.0008 Optimization terminated successfully. Current function value: 1763.862035 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6234184735092185 Migration Energy: 0.9745467772838765 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:58:19 -3051.040858 3.1248 MDMin: 1 11:58:20 -3051.697630 1.8627 MDMin: 2 11:58:22 -3052.227454 0.4454 MDMin: 3 11:58:23 -3052.331968 0.3619 MDMin: 4 11:58:25 -3052.370089 0.1737 MDMin: 5 11:58:26 -3052.387803 0.1237 MDMin: 6 11:58:28 -3052.397988 0.1233 MDMin: 7 11:58:29 -3052.404335 0.1507 MDMin: 8 11:58:31 -3052.407762 0.0986 MDMin: 9 11:58:32 -3052.409846 0.0836 MDMin: 10 11:58:33 -3052.411821 0.0881 MDMin: 11 11:58:34 -3052.413457 0.0864 MDMin: 12 11:58:36 -3052.414580 0.0625 MDMin: 13 11:58:36 -3052.415531 0.0483 MDMin: 14 11:58:37 -3052.416536 0.0418 MDMin: 15 11:58:38 -3052.417501 0.0500 MDMin: 16 11:58:39 -3052.418233 0.0452 MDMin: 17 11:58:40 -3052.418806 0.0266 MDMin: 18 11:58:41 -3052.419423 0.0272 MDMin: 19 11:58:42 -3052.420078 0.0269 MDMin: 20 11:58:43 -3052.420630 0.0341 MDMin: 21 11:58:44 -3052.421019 0.0188 MDMin: 22 11:58:45 -3052.421410 0.0172 MDMin: 23 11:58:46 -3052.421860 0.0168 MDMin: 24 11:58:47 -3052.422298 0.0233 MDMin: 25 11:58:49 -3052.422616 0.0200 MDMin: 26 11:58:49 -3052.422873 0.0129 MDMin: 27 11:58:50 -3052.423177 0.0135 MDMin: 28 11:58:51 -3052.423522 0.0151 MDMin: 29 11:58:52 -3052.423820 0.0218 MDMin: 30 11:58:52 -3052.424017 0.0126 MDMin: 31 11:58:53 -3052.424218 0.0108 MDMin: 32 11:58:54 -3052.424467 0.0114 MDMin: 33 11:58:55 -3052.424728 0.0177 MDMin: 34 11:58:56 -3052.424923 0.0152 MDMin: 35 11:58:56 -3052.425059 0.0095 MDMin: 36 11:58:57 -3052.425228 0.0084 MDMin: 37 11:58:58 -3052.425436 0.0118 MDMin: 38 11:58:59 -3052.425635 0.0151 MDMin: 39 11:59:00 -3052.425762 0.0126 MDMin: 40 11:59:02 -3052.425867 0.0069 MDMin: 41 11:59:03 -3052.426007 0.0074 MDMin: 42 11:59:04 -3052.426177 0.0095 MDMin: 43 11:59:05 -3052.426327 0.0158 MDMin: 44 11:59:06 -3052.426412 0.0077 MDMin: 45 11:59:07 -3052.426500 0.0058 MDMin: 46 11:59:09 -3052.426618 0.0064 MDMin: 47 11:59:09 -3052.426752 0.0108 MDMin: 48 11:59:10 -3052.426857 0.0121 MDMin: 49 11:59:11 -3052.426916 0.0055 MDMin: 50 11:59:11 -3052.426993 0.0046 MDMin: 51 11:59:13 -3052.427096 0.0065 MDMin: 52 11:59:13 -3052.427206 0.0101 MDMin: 53 11:59:14 -3052.427276 0.0108 MDMin: 54 11:59:15 -3052.427318 0.0036 MDMin: 55 11:59:16 -3052.427384 0.0034 MDMin: 56 11:59:16 -3052.427474 0.0045 MDMin: 57 11:59:17 -3052.427572 0.0102 MDMin: 58 11:59:18 -3052.427631 0.0105 MDMin: 59 11:59:19 -3052.427656 0.0029 MDMin: 60 11:59:20 -3052.427707 0.0028 MDMin: 61 11:59:21 -3052.427781 0.0028 MDMin: 62 11:59:22 -3052.427872 0.0050 MDMin: 63 11:59:23 -3052.427957 0.0131 MDMin: 64 11:59:23 -3052.427979 0.0031 MDMin: 65 11:59:24 -3052.428008 0.0024 MDMin: 66 11:59:25 -3052.428052 0.0025 MDMin: 67 11:59:25 -3052.428108 0.0043 MDMin: 68 11:59:26 -3052.428158 0.0097 MDMin: 69 11:59:26 -3052.428177 0.0028 MDMin: 70 11:59:27 -3052.428200 0.0021 MDMin: 71 11:59:27 -3052.428234 0.0025 MDMin: 72 11:59:28 -3052.428275 0.0048 MDMin: 73 11:59:29 -3052.428309 0.0074 MDMin: 74 11:59:30 -3052.428323 0.0019 MDMin: 75 11:59:31 -3052.428344 0.0018 MDMin: 76 11:59:32 -3052.428374 0.0024 MDMin: 77 11:59:32 -3052.428409 0.0045 MDMin: 78 11:59:33 -3052.428434 0.0071 MDMin: 79 11:59:34 -3052.428443 0.0015 MDMin: 80 11:59:34 -3052.428462 0.0014 MDMin: 81 11:59:35 -3052.428489 0.0014 MDMin: 82 11:59:36 -3052.428523 0.0021 MDMin: 83 11:59:36 -3052.428557 0.0071 MDMin: 84 11:59:37 -3052.428568 0.0031 MDMin: 85 11:59:38 -3052.428574 0.0012 MDMin: 86 11:59:38 -3052.428587 0.0012 MDMin: 87 11:59:39 -3052.428607 0.0011 MDMin: 88 11:59:40 -3052.428632 0.0020 MDMin: 89 11:59:41 -3052.428656 0.0056 MDMin: 90 11:59:42 -3052.428664 0.0026 MDMin: 91 11:59:42 -3052.428670 0.0010 Optimization terminated successfully. Current function value: 3052.421107 Iterations: 15 Function evaluations: 30 Formation Energy: 1.623010370841257 Migration Energy: 0.9758825614094349 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9692989220300205, 1.625121014144952] [5, 0.9745467772838765, 1.6234184735092185] [6, 0.9758825614094349, 1.623010370841257] [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: [0.9692989220300205, 0.9745467772838765] Fitting Results: (array([ 0.98005272, -0.68824331]), 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: [0.9745467772838765, 0.9758825614094349] Fitting Results: (array([ 0.97771743, -0.39633155]), 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: [0.9692989220300205, 0.9745467772838765, 0.9758825614094349] Fitting Results: (array([ 0.97902564, -0.61401075]), array([2.95580182e-07]), 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: [1.625121014144952, 1.6234184735092185] Fitting Results: (array([1.6216322 , 0.22328402]), 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: [1.6234184735092185, 1.623010370841257] Fitting Results: (array([1.62244979, 0.12108541]), 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: [1.625121014144952, 1.6234184735092185, 1.623010370841257] Fitting Results: (array([1.62199179, 0.19729512]), array([3.62294816e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9777174297137733, 0.0013082060124942618] Vacancy Formation Energy: [1.6224497902533979, 0.00045800428852960096] 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" 0.9777174297137733 "source-unit" "eV" "source-std-uncert-value" 0.0013082060124942618 } "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" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } } { "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" 1.6224497902533979 "source-unit" "eV" "source-std-uncert-value" 0.00045800428852960096 } "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" 3.613315634429455 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000000722569 "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" 3.613315634429455 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315634429455 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315634429455 "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" [ "Cu" ] } } ]