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: Si ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 diamond [5.404023408889771] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:28:13 -1006.347568 0.9261 MDMin: 1 12:28:17 -1006.431202 0.7483 MDMin: 2 12:28:19 -1006.579617 0.3977 MDMin: 3 12:28:22 -1006.692986 0.2722 MDMin: 4 12:28:26 -1006.713202 0.2658 MDMin: 5 12:28:31 -1006.740312 0.1752 MDMin: 6 12:28:33 -1006.751979 0.1347 MDMin: 7 12:28:36 -1006.758335 0.1024 MDMin: 8 12:28:39 -1006.764335 0.0729 MDMin: 9 12:28:41 -1006.768381 0.0609 MDMin: 10 12:28:42 -1006.771393 0.0476 MDMin: 11 12:28:46 -1006.773664 0.0402 MDMin: 12 12:28:51 -1006.775361 0.0348 MDMin: 13 12:28:54 -1006.776652 0.0269 MDMin: 14 12:28:58 -1006.777752 0.0255 MDMin: 15 12:29:00 -1006.778569 0.0275 MDMin: 16 12:29:04 -1006.779291 0.0257 MDMin: 17 12:29:08 -1006.779914 0.0247 MDMin: 18 12:29:11 -1006.780399 0.0257 MDMin: 19 12:29:13 -1006.780816 0.0333 MDMin: 20 12:29:16 -1006.781095 0.0231 MDMin: 21 12:29:18 -1006.781282 0.0144 MDMin: 22 12:29:22 -1006.781512 0.0152 MDMin: 23 12:29:25 -1006.781734 0.0194 MDMin: 24 12:29:28 -1006.781863 0.0149 MDMin: 25 12:29:32 -1006.781960 0.0100 MDMin: 26 12:29:35 -1006.782108 0.0105 MDMin: 27 12:29:38 -1006.782258 0.0139 MDMin: 28 12:29:40 -1006.782338 0.0111 MDMin: 29 12:29:44 -1006.782399 0.0071 MDMin: 30 12:29:49 -1006.782498 0.0073 MDMin: 31 12:29:52 -1006.782604 0.0101 MDMin: 32 12:29:56 -1006.782667 0.0094 MDMin: 33 12:30:00 -1006.782697 0.0045 MDMin: 34 12:30:04 -1006.782766 0.0044 MDMin: 35 12:30:07 -1006.782857 0.0052 MDMin: 36 12:30:11 -1006.782940 0.0111 MDMin: 37 12:30:14 -1006.782960 0.0048 MDMin: 38 12:30:15 -1006.782975 0.0029 MDMin: 39 12:30:18 -1006.783010 0.0027 MDMin: 40 12:30:20 -1006.783054 0.0030 MDMin: 41 12:30:23 -1006.783106 0.0044 MDMin: 42 12:30:24 -1006.783137 0.0129 MDMin: 43 12:30:26 -1006.783143 0.0040 MDMin: 44 12:30:28 -1006.783158 0.0077 MDMin: 45 12:30:30 -1006.783162 0.0028 MDMin: 46 12:30:31 -1006.783174 0.0041 MDMin: 47 12:30:35 -1006.783180 0.0021 MDMin: 48 12:30:38 -1006.783185 0.0020 MDMin: 49 12:30:41 -1006.783193 0.0021 MDMin: 50 12:30:44 -1006.783202 0.0029 MDMin: 51 12:30:49 -1006.783206 0.0020 MDMin: 52 12:30:51 -1006.783209 0.0015 MDMin: 53 12:30:55 -1006.783215 0.0021 MDMin: 54 12:30:59 -1006.783220 0.0021 MDMin: 55 12:31:02 -1006.783225 0.0020 MDMin: 56 12:31:06 -1006.783227 0.0011 MDMin: 57 12:31:08 -1006.783231 0.0009 Optimization terminated successfully. Current function value: 1006.776705 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5675353831592247 Migration Energy: 1.0271115159022202 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:31:33 -2397.373273 0.9265 MDMin: 1 12:31:38 -2397.457066 0.7486 MDMin: 2 12:31:47 -2397.605779 0.3979 MDMin: 3 12:31:52 -2397.718979 0.2720 MDMin: 4 12:31:59 -2397.739062 0.2652 MDMin: 5 12:32:07 -2397.765978 0.1749 MDMin: 6 12:32:13 -2397.777476 0.1347 MDMin: 7 12:32:18 -2397.783823 0.1024 MDMin: 8 12:32:25 -2397.789741 0.0724 MDMin: 9 12:32:30 -2397.793721 0.0608 MDMin: 10 12:32:38 -2397.796755 0.0470 MDMin: 11 12:32:46 -2397.799072 0.0409 MDMin: 12 12:32:55 -2397.800755 0.0358 MDMin: 13 12:32:59 -2397.802073 0.0263 MDMin: 14 12:33:04 -2397.803196 0.0252 MDMin: 15 12:33:08 -2397.804079 0.0321 MDMin: 16 12:33:11 -2397.804808 0.0331 MDMin: 17 12:33:14 -2397.805505 0.0260 MDMin: 18 12:33:24 -2397.806016 0.0258 MDMin: 19 12:33:32 -2397.806527 0.0354 MDMin: 20 12:33:40 -2397.806851 0.0288 MDMin: 21 12:33:50 -2397.807059 0.0136 MDMin: 22 12:33:56 -2397.807354 0.0153 MDMin: 23 12:34:03 -2397.807688 0.0233 MDMin: 24 12:34:06 -2397.807884 0.0200 MDMin: 25 12:34:14 -2397.808001 0.0094 MDMin: 26 12:34:21 -2397.808209 0.0096 MDMin: 27 12:34:24 -2397.808465 0.0146 MDMin: 28 12:34:29 -2397.808632 0.0183 MDMin: 29 12:34:34 -2397.808703 0.0075 MDMin: 30 12:34:38 -2397.808865 0.0072 MDMin: 31 12:34:40 -2397.809095 0.0066 MDMin: 32 12:34:43 -2397.809315 0.0152 MDMin: 33 12:34:49 -2397.809377 0.0066 MDMin: 34 12:34:54 -2397.809419 0.0057 MDMin: 35 12:34:58 -2397.809522 0.0054 MDMin: 36 12:35:03 -2397.809670 0.0049 MDMin: 37 12:35:05 -2397.809840 0.0069 MDMin: 38 12:35:09 -2397.809917 0.0122 MDMin: 39 12:35:13 -2397.809936 0.0044 MDMin: 40 12:35:18 -2397.810004 0.0065 MDMin: 41 12:35:23 -2397.810036 0.0044 MDMin: 42 12:35:29 -2397.810061 0.0036 MDMin: 43 12:35:33 -2397.810106 0.0034 MDMin: 44 12:35:38 -2397.810164 0.0044 MDMin: 45 12:35:41 -2397.810202 0.0055 MDMin: 46 12:35:46 -2397.810217 0.0029 MDMin: 47 12:35:50 -2397.810250 0.0028 MDMin: 48 12:35:54 -2397.810301 0.0029 MDMin: 49 12:35:56 -2397.810357 0.0046 MDMin: 50 12:36:00 -2397.810381 0.0057 MDMin: 51 12:36:03 -2397.810387 0.0023 MDMin: 52 12:36:06 -2397.810409 0.0030 MDMin: 53 12:36:08 -2397.810427 0.0034 MDMin: 54 12:36:10 -2397.810436 0.0019 MDMin: 55 12:36:14 -2397.810449 0.0021 MDMin: 56 12:36:15 -2397.810468 0.0025 MDMin: 57 12:36:18 -2397.810483 0.0030 MDMin: 58 12:36:20 -2397.810490 0.0020 MDMin: 59 12:36:21 -2397.810500 0.0018 MDMin: 60 12:36:23 -2397.810516 0.0022 MDMin: 61 12:36:25 -2397.810527 0.0031 MDMin: 62 12:36:28 -2397.810533 0.0014 MDMin: 63 12:36:30 -2397.810541 0.0021 MDMin: 64 12:36:33 -2397.810552 0.0019 MDMin: 65 12:36:35 -2397.810563 0.0026 MDMin: 66 12:36:37 -2397.810567 0.0014 MDMin: 67 12:36:40 -2397.810572 0.0021 MDMin: 68 12:36:45 -2397.810579 0.0017 MDMin: 69 12:36:49 -2397.810587 0.0019 MDMin: 70 12:36:50 -2397.810591 0.0013 MDMin: 71 12:36:53 -2397.810594 0.0010 Optimization terminated successfully. Current function value: 2397.804069 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5667805503671843 Migration Energy: 1.0233857859043383 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:21 -4690.681617 0.9271 MDMin: 1 12:37:24 -4690.765410 0.7492 MDMin: 2 12:37:27 -4690.914265 0.3985 MDMin: 3 12:37:30 -4691.027771 0.2723 MDMin: 4 12:37:33 -4691.047863 0.2657 MDMin: 5 12:37:35 -4691.074941 0.1752 MDMin: 6 12:37:38 -4691.086438 0.1349 MDMin: 7 12:37:41 -4691.092828 0.1025 MDMin: 8 12:37:44 -4691.098752 0.0726 MDMin: 9 12:37:47 -4691.102724 0.0608 MDMin: 10 12:37:50 -4691.105751 0.0469 MDMin: 11 12:37:53 -4691.108064 0.0409 MDMin: 12 12:37:55 -4691.109732 0.0359 MDMin: 13 12:37:58 -4691.111037 0.0263 MDMin: 14 12:38:01 -4691.112146 0.0253 MDMin: 15 12:38:04 -4691.113020 0.0332 MDMin: 16 12:38:07 -4691.113728 0.0348 MDMin: 17 12:38:10 -4691.114402 0.0257 MDMin: 18 12:38:13 -4691.114891 0.0253 MDMin: 19 12:38:16 -4691.115391 0.0351 MDMin: 20 12:38:19 -4691.115711 0.0286 MDMin: 21 12:38:22 -4691.115900 0.0130 MDMin: 22 12:38:25 -4691.116189 0.0148 MDMin: 23 12:38:28 -4691.116520 0.0234 MDMin: 24 12:38:31 -4691.116719 0.0211 MDMin: 25 12:38:35 -4691.116834 0.0090 MDMin: 26 12:38:40 -4691.117046 0.0093 MDMin: 27 12:38:43 -4691.117313 0.0146 MDMin: 28 12:38:46 -4691.117499 0.0212 MDMin: 29 12:38:49 -4691.117571 0.0074 MDMin: 30 12:38:52 -4691.117737 0.0071 MDMin: 31 12:38:56 -4691.117977 0.0066 MDMin: 32 12:38:59 -4691.118215 0.0147 MDMin: 33 12:39:02 -4691.118288 0.0074 MDMin: 34 12:39:05 -4691.118330 0.0059 MDMin: 35 12:39:08 -4691.118445 0.0056 MDMin: 36 12:39:11 -4691.118606 0.0053 MDMin: 37 12:39:14 -4691.118762 0.0124 MDMin: 38 12:39:18 -4691.118808 0.0049 MDMin: 39 12:39:20 -4691.118849 0.0047 MDMin: 40 12:39:23 -4691.118929 0.0045 MDMin: 41 12:39:26 -4691.119043 0.0043 MDMin: 42 12:39:30 -4691.119141 0.0115 MDMin: 43 12:39:34 -4691.119169 0.0039 MDMin: 44 12:39:37 -4691.119218 0.0038 MDMin: 45 12:39:40 -4691.119296 0.0035 MDMin: 46 12:39:43 -4691.119373 0.0053 MDMin: 47 12:39:46 -4691.119403 0.0034 MDMin: 48 12:39:49 -4691.119424 0.0032 MDMin: 49 12:39:52 -4691.119467 0.0031 MDMin: 50 12:39:54 -4691.119530 0.0029 MDMin: 51 12:39:57 -4691.119595 0.0073 MDMin: 52 12:39:59 -4691.119615 0.0032 MDMin: 53 12:40:02 -4691.119627 0.0025 MDMin: 54 12:40:05 -4691.119656 0.0024 MDMin: 55 12:40:07 -4691.119702 0.0025 MDMin: 56 12:40:10 -4691.119756 0.0047 MDMin: 57 12:40:13 -4691.119778 0.0057 MDMin: 58 12:40:16 -4691.119786 0.0020 MDMin: 59 12:40:18 -4691.119810 0.0026 MDMin: 60 12:40:21 -4691.119829 0.0035 MDMin: 61 12:40:24 -4691.119841 0.0019 MDMin: 62 12:40:27 -4691.119855 0.0018 MDMin: 63 12:40:30 -4691.119874 0.0022 MDMin: 64 12:40:32 -4691.119890 0.0026 MDMin: 65 12:40:35 -4691.119900 0.0017 MDMin: 66 12:40:38 -4691.119912 0.0015 MDMin: 67 12:40:41 -4691.119927 0.0022 MDMin: 68 12:40:44 -4691.119941 0.0021 MDMin: 69 12:40:47 -4691.119950 0.0016 MDMin: 70 12:40:49 -4691.119959 0.0013 MDMin: 71 12:40:52 -4691.119972 0.0021 MDMin: 72 12:40:55 -4691.119984 0.0018 MDMin: 73 12:40:58 -4691.119993 0.0014 MDMin: 74 12:41:01 -4691.120000 0.0012 MDMin: 75 12:41:03 -4691.120010 0.0012 MDMin: 76 12:41:06 -4691.120020 0.0023 MDMin: 77 12:41:09 -4691.120029 0.0015 MDMin: 78 12:41:12 -4691.120034 0.0011 MDMin: 79 12:41:15 -4691.120042 0.0021 MDMin: 80 12:41:18 -4691.120052 0.0021 MDMin: 81 12:41:20 -4691.120059 0.0025 MDMin: 82 12:41:23 -4691.120064 0.0011 MDMin: 83 12:41:26 -4691.120070 0.0012 MDMin: 84 12:41:29 -4691.120078 0.0023 MDMin: 85 12:41:32 -4691.120084 0.0024 MDMin: 86 12:41:35 -4691.120088 0.0010 Optimization terminated successfully. Current function value: 4691.113554 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5665439745653202 Migration Energy: 1.0221350978054033 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.0271115159022202, 2.5675353831592247] [4, 1.0233857859043383, 2.5667805503671843] [5, 1.0221350978054033, 2.5665439745653202] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [1.0271115159022202, 1.0233857859043383] Fitting Results: (array([1.02066701, 0.17400166]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.0233857859043383, 1.0221350978054033] Fitting Results: (array([1.0208229 , 0.16402467]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [1.0271115159022202, 1.0233857859043383, 1.0221350978054033] Fitting Results: (array([1.02073384, 0.17195054]), array([1.95133072e-09]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.5675353831592247, 2.5667805503671843] Fitting Results: (array([2.56622973, 0.03525273]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.5667805503671843, 2.5665439745653202] Fitting Results: (array([2.56629576, 0.03102633]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.5675353831592247, 2.5667805503671843, 2.5665439745653202] Fitting Results: (array([2.56625804, 0.03438385]), array([3.50164566e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.0208229004557006, 8.905717643092892e-05] Vacancy Formation Energy: [2.5662957638879536, 3.7725897369611516e-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" 1.0208229004557006 "source-unit" "eV" "source-std-uncert-value" 8.905717643092892e-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" [ "diamond" ] } "host-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.5662957638879536 "source-unit" "eV" "source-std-uncert-value" 3.7725897369611516e-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" [ "diamond" ] } "host-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "host-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.59521307816421 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.404023408889771 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.404023408889771 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]