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: W SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 bcc [3.1811909973621373] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:14:15 3.145222 1.7204 MDMin: 1 12:14:18 2.898562 0.8911 MDMin: 2 12:14:19 2.789794 0.4992 MDMin: 3 12:14:20 2.764729 0.2419 MDMin: 4 12:14:21 2.755919 0.2100 MDMin: 5 12:14:23 2.751400 0.1042 MDMin: 6 12:14:25 2.748801 0.0701 MDMin: 7 12:14:27 2.747264 0.0303 MDMin: 8 12:14:29 2.746211 0.0549 MDMin: 9 12:14:30 2.745502 0.1243 MDMin: 10 12:14:31 2.745284 0.0340 MDMin: 11 12:14:33 2.745078 0.0232 MDMin: 12 12:14:36 2.744861 0.0353 MDMin: 13 12:14:38 2.744726 0.0436 MDMin: 14 12:14:39 2.744655 0.0279 MDMin: 15 12:14:41 2.744575 0.0286 MDMin: 16 12:14:44 2.744500 0.0395 MDMin: 17 12:14:46 2.744454 0.0351 MDMin: 18 12:14:49 2.744422 0.0141 MDMin: 19 12:14:51 2.744378 0.0207 MDMin: 20 12:14:53 2.744337 0.0299 MDMin: 21 12:14:55 2.744316 0.0206 MDMin: 22 12:14:57 2.744302 0.0062 MDMin: 23 12:14:58 2.744277 0.0094 MDMin: 24 12:15:01 2.744252 0.0191 MDMin: 25 12:15:02 2.744243 0.0123 MDMin: 26 12:15:05 2.744238 0.0029 MDMin: 27 12:15:07 2.744226 0.0036 MDMin: 28 12:15:08 2.744211 0.0082 MDMin: 29 12:15:10 2.744206 0.0128 MDMin: 30 12:15:11 2.744205 0.0021 MDMin: 31 12:15:12 2.744202 0.0023 MDMin: 32 12:15:14 2.744197 0.0039 MDMin: 33 12:15:16 2.744195 0.0072 MDMin: 34 12:15:17 2.744194 0.0016 MDMin: 35 12:15:18 2.744193 0.0015 MDMin: 36 12:15:20 2.744191 0.0026 MDMin: 37 12:15:21 2.744190 0.0043 MDMin: 38 12:15:22 2.744190 0.0013 MDMin: 39 12:15:23 2.744189 0.0011 MDMin: 40 12:15:25 2.744188 0.0017 MDMin: 41 12:15:27 2.744188 0.0030 MDMin: 42 12:15:28 2.744188 0.0013 MDMin: 43 12:15:31 2.744187 0.0012 MDMin: 44 12:15:33 2.744187 0.0012 MDMin: 45 12:15:34 2.744186 0.0014 MDMin: 46 12:15:35 2.744186 0.0024 MDMin: 47 12:15:37 2.744186 0.0012 MDMin: 48 12:15:39 2.744185 0.0012 MDMin: 49 12:15:40 2.744185 0.0011 MDMin: 50 12:15:42 2.744185 0.0016 MDMin: 51 12:15:43 2.744185 0.0011 MDMin: 52 12:15:45 2.744184 0.0012 MDMin: 53 12:15:46 2.744184 0.0011 MDMin: 54 12:15:47 2.744184 0.0012 MDMin: 55 12:15:47 2.744184 0.0011 MDMin: 56 12:15:48 2.744184 0.0011 MDMin: 57 12:15:48 2.744183 0.0011 MDMin: 58 12:15:49 2.744183 0.0011 MDMin: 59 12:15:51 2.744183 0.0012 MDMin: 60 12:15:52 2.744182 0.0011 MDMin: 61 12:15:54 2.744182 0.0011 MDMin: 62 12:15:56 2.744182 0.0011 MDMin: 63 12:15:58 2.744182 0.0010 MDMin: 64 12:15:59 2.744181 0.0011 MDMin: 65 12:16:00 2.744181 0.0010 Optimization terminated successfully. Current function value: -2.746425 Iterations: 15 Function evaluations: 30 Formation Energy: 2.941293927393051 Migration Energy: 2.094707768779523 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:16:11 1.471611 1.7231 MDMin: 1 12:16:14 1.224253 0.8914 MDMin: 2 12:16:17 1.115762 0.5014 MDMin: 3 12:16:21 1.090522 0.2427 MDMin: 4 12:16:24 1.081905 0.2126 MDMin: 5 12:16:26 1.077388 0.1055 MDMin: 6 12:16:29 1.074910 0.0718 MDMin: 7 12:16:31 1.073434 0.0294 MDMin: 8 12:16:33 1.072271 0.0488 MDMin: 9 12:16:37 1.071366 0.1337 MDMin: 10 12:16:40 1.071126 0.0518 MDMin: 11 12:16:42 1.070947 0.0146 MDMin: 12 12:16:44 1.070650 0.0260 MDMin: 13 12:16:47 1.070391 0.0583 MDMin: 14 12:16:49 1.070295 0.0396 MDMin: 15 12:16:50 1.070235 0.0108 MDMin: 16 12:16:52 1.070093 0.0165 MDMin: 17 12:16:53 1.069933 0.0558 MDMin: 18 12:16:55 1.069877 0.0474 MDMin: 19 12:16:56 1.069849 0.0051 MDMin: 20 12:16:58 1.069781 0.0061 MDMin: 21 12:17:00 1.069693 0.0186 MDMin: 22 12:17:02 1.069655 0.0292 MDMin: 23 12:17:04 1.069642 0.0032 MDMin: 24 12:17:07 1.069614 0.0034 MDMin: 25 12:17:08 1.069574 0.0093 MDMin: 26 12:17:09 1.069554 0.0186 MDMin: 27 12:17:11 1.069547 0.0021 MDMin: 28 12:17:12 1.069535 0.0024 MDMin: 29 12:17:14 1.069517 0.0062 MDMin: 30 12:17:15 1.069507 0.0117 MDMin: 31 12:17:17 1.069504 0.0016 MDMin: 32 12:17:19 1.069499 0.0018 MDMin: 33 12:17:20 1.069490 0.0043 MDMin: 34 12:17:22 1.069485 0.0075 MDMin: 35 12:17:24 1.069484 0.0013 MDMin: 36 12:17:26 1.069481 0.0013 MDMin: 37 12:17:28 1.069477 0.0030 MDMin: 38 12:17:29 1.069474 0.0050 MDMin: 39 12:17:31 1.069473 0.0011 MDMin: 40 12:17:33 1.069472 0.0010 Optimization terminated successfully. Current function value: -1.071699 Iterations: 15 Function evaluations: 30 Formation Energy: 2.9393296920679157 Migration Energy: 2.0954522411137333 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:17:46 -0.864167 1.7240 MDMin: 1 12:17:48 -1.111775 0.8915 MDMin: 2 12:17:50 -1.220009 0.5028 MDMin: 3 12:17:52 -1.245318 0.2434 MDMin: 4 12:17:55 -1.253864 0.2134 MDMin: 5 12:17:56 -1.258381 0.1059 MDMin: 6 12:17:58 -1.260747 0.0728 MDMin: 7 12:18:00 -1.262137 0.0283 MDMin: 8 12:18:02 -1.263275 0.0435 MDMin: 9 12:18:04 -1.264194 0.1224 MDMin: 10 12:18:06 -1.264444 0.0601 MDMin: 11 12:18:08 -1.264600 0.0120 MDMin: 12 12:18:10 -1.264919 0.0183 MDMin: 13 12:18:11 -1.265253 0.0458 MDMin: 14 12:18:13 -1.265370 0.0447 MDMin: 15 12:18:15 -1.265432 0.0108 MDMin: 16 12:18:17 -1.265583 0.0164 MDMin: 17 12:18:19 -1.265764 0.0543 MDMin: 18 12:18:21 -1.265836 0.0540 MDMin: 19 12:18:22 -1.265870 0.0044 MDMin: 20 12:18:24 -1.265955 0.0066 MDMin: 21 12:18:26 -1.266072 0.0186 MDMin: 22 12:18:28 -1.266127 0.0374 MDMin: 23 12:18:30 -1.266145 0.0034 MDMin: 24 12:18:31 -1.266184 0.0046 MDMin: 25 12:18:33 -1.266240 0.0117 MDMin: 26 12:18:35 -1.266272 0.0227 MDMin: 27 12:18:37 -1.266282 0.0030 MDMin: 28 12:18:39 -1.266302 0.0036 MDMin: 29 12:18:41 -1.266332 0.0079 MDMin: 30 12:18:42 -1.266350 0.0146 MDMin: 31 12:18:44 -1.266357 0.0029 MDMin: 32 12:18:46 -1.266367 0.0027 MDMin: 33 12:18:48 -1.266384 0.0052 MDMin: 34 12:18:50 -1.266396 0.0101 MDMin: 35 12:18:51 -1.266401 0.0028 MDMin: 36 12:18:53 -1.266406 0.0017 MDMin: 37 12:18:55 -1.266416 0.0028 MDMin: 38 12:18:57 -1.266425 0.0074 MDMin: 39 12:18:59 -1.266429 0.0037 MDMin: 40 12:19:00 -1.266432 0.0010 MDMin: 41 12:19:02 -1.266438 0.0011 MDMin: 42 12:19:04 -1.266447 0.0027 MDMin: 43 12:19:06 -1.266452 0.0074 MDMin: 44 12:19:08 -1.266454 0.0015 MDMin: 45 12:19:09 -1.266455 0.0007 Optimization terminated successfully. Current function value: 1.264230 Iterations: 15 Function evaluations: 30 Formation Energy: 2.9383505930960676 Migration Energy: 2.096055643204728 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 2.094707768779523, 2.941293927393051] [6, 2.0954522411137333, 2.9393296920679157] [7, 2.096055643204728, 2.9383505930960676] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.094707768779523, 2.0954522411137333] Fitting Results: (array([ 2.09647487, -0.2208874 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.0954522411137333, 2.096055643204728] Fitting Results: (array([ 2.0970819 , -0.35200673]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.094707768779523, 2.0954522411137333, 2.096055643204728] Fitting Results: (array([ 2.096747 , -0.25894662]), array([1.42925652e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.941293927393051, 2.9393296920679157] Fitting Results: (array([2.93663157, 0.5827951 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.9393296920679157, 2.9383505930960676] Fitting Results: (array([2.93668535, 0.57117704]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.941293927393051, 2.9393296920679157, 2.9383505930960676] Fitting Results: (array([2.93665568, 0.57942279]), array([1.12213055e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [2.097081901879175, 0.0003349020946932235] Vacancy Formation Energy: [2.9366853538998536, 2.9674572182614156e-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" 2.097081901879175 "source-unit" "eV" "source-std-uncert-value" 0.0003349020946932235 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1811909973621373 "source-unit" "angstrom" } "host-b" { "source-value" 3.1811909973621373 "source-unit" "angstrom" } "host-c" { "source-value" 3.1811909973621373 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } { "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" 2.9366853538998536 "source-unit" "eV" "source-std-uncert-value" 2.9674572182614156e-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" [ "bcc" ] } "host-a" { "source-value" 3.1811909973621373 "source-unit" "angstrom" } "host-b" { "source-value" 3.1811909973621373 "source-unit" "angstrom" } "host-c" { "source-value" 3.1811909973621373 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.01839017750067884 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1811909973621373 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1811909973621373 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1811909973621373 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } ]