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: V EAM_Dynamo_Olsson_2009_V__MO_944449444863_000 bcc [3.029959537088871] 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 15:31:33 -1319.227246 0.5604 MDMin: 1 15:31:34 -1319.286776 0.5031 MDMin: 2 15:31:35 -1319.415405 0.3631 MDMin: 3 15:31:35 -1319.533108 0.2480 MDMin: 4 15:31:35 -1319.599394 0.1396 MDMin: 5 15:31:36 -1319.612500 0.2030 MDMin: 6 15:31:36 -1319.614976 0.1592 MDMin: 7 15:31:37 -1319.617730 0.0618 MDMin: 8 15:31:37 -1319.618615 0.0526 MDMin: 9 15:31:38 -1319.619322 0.0431 MDMin: 10 15:31:38 -1319.619701 0.0621 MDMin: 11 15:31:38 -1319.619806 0.0322 MDMin: 12 15:31:38 -1319.619974 0.0277 MDMin: 13 15:31:39 -1319.620154 0.0219 MDMin: 14 15:31:39 -1319.620308 0.0208 MDMin: 15 15:31:39 -1319.620377 0.0450 MDMin: 16 15:31:40 -1319.620382 0.0301 MDMin: 17 15:31:41 -1319.620400 0.0103 MDMin: 18 15:31:41 -1319.620418 0.0091 MDMin: 19 15:31:41 -1319.620440 0.0076 MDMin: 20 15:31:42 -1319.620467 0.0057 MDMin: 21 15:31:42 -1319.620488 0.0111 MDMin: 22 15:31:42 -1319.620494 0.0037 MDMin: 23 15:31:43 -1319.620502 0.0032 MDMin: 24 15:31:44 -1319.620513 0.0025 MDMin: 25 15:31:44 -1319.620525 0.0018 MDMin: 26 15:31:44 -1319.620537 0.0034 MDMin: 27 15:31:45 -1319.620542 0.0034 MDMin: 28 15:31:46 -1319.620543 0.0023 MDMin: 29 15:31:46 -1319.620545 0.0011 MDMin: 30 15:31:47 -1319.620549 0.0011 MDMin: 31 15:31:47 -1319.620553 0.0029 MDMin: 32 15:31:48 -1319.620561 0.0015 MDMin: 33 15:31:48 -1319.620568 0.0017 MDMin: 34 15:31:49 -1319.620571 0.0018 MDMin: 35 15:31:49 -1319.620572 0.0012 MDMin: 36 15:31:50 -1319.620575 0.0012 MDMin: 37 15:31:50 -1319.620578 0.0012 MDMin: 38 15:31:51 -1319.620582 0.0026 MDMin: 39 15:31:51 -1319.620586 0.0018 MDMin: 40 15:31:52 -1319.620590 0.0013 MDMin: 41 15:31:52 -1319.620593 0.0011 MDMin: 42 15:31:53 -1319.620595 0.0011 MDMin: 43 15:31:53 -1319.620597 0.0011 MDMin: 44 15:31:53 -1319.620600 0.0011 MDMin: 45 15:31:54 -1319.620603 0.0011 MDMin: 46 15:31:54 -1319.620605 0.0026 MDMin: 47 15:31:55 -1319.620608 0.0021 MDMin: 48 15:31:56 -1319.620611 0.0015 MDMin: 49 15:31:57 -1319.620615 0.0018 MDMin: 50 15:31:57 -1319.620616 0.0015 MDMin: 51 15:31:58 -1319.620618 0.0017 MDMin: 52 15:31:58 -1319.620619 0.0014 MDMin: 53 15:31:59 -1319.620621 0.0016 MDMin: 54 15:31:59 -1319.620622 0.0014 MDMin: 55 15:32:00 -1319.620623 0.0010 MDMin: 56 15:32:00 -1319.620625 0.0020 MDMin: 57 15:32:01 -1319.620626 0.0017 MDMin: 58 15:32:01 -1319.620628 0.0013 MDMin: 59 15:32:02 -1319.620630 0.0018 MDMin: 60 15:32:02 -1319.620631 0.0016 MDMin: 61 15:32:03 -1319.620632 0.0012 MDMin: 62 15:32:04 -1319.620634 0.0018 MDMin: 63 15:32:05 -1319.620635 0.0010 Optimization terminated successfully. Current function value: 1319.617414 Iterations: 15 Function evaluations: 30 Formation Energy: 2.062527869182759 Migration Energy: 0.510104531185334 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:32:08 -2285.649079 0.5608 MDMin: 1 15:32:09 -2285.708654 0.5027 MDMin: 2 15:32:09 -2285.837387 0.3630 MDMin: 3 15:32:10 -2285.954933 0.2479 MDMin: 4 15:32:11 -2286.021188 0.1392 MDMin: 5 15:32:11 -2286.033760 0.1217 MDMin: 6 15:32:12 -2286.037635 0.0664 MDMin: 7 15:32:13 -2286.039745 0.0571 MDMin: 8 15:32:13 -2286.040398 0.0505 MDMin: 9 15:32:14 -2286.041012 0.0412 MDMin: 10 15:32:14 -2286.041535 0.0350 MDMin: 11 15:32:15 -2286.041794 0.0635 MDMin: 12 15:32:15 -2286.041831 0.0393 MDMin: 13 15:32:15 -2286.041919 0.0209 MDMin: 14 15:32:16 -2286.042008 0.0182 MDMin: 15 15:32:17 -2286.042111 0.0149 MDMin: 16 15:32:18 -2286.042212 0.0153 MDMin: 17 15:32:18 -2286.042274 0.0248 MDMin: 18 15:32:18 -2286.042287 0.0085 MDMin: 19 15:32:19 -2286.042317 0.0073 MDMin: 20 15:32:19 -2286.042350 0.0060 MDMin: 21 15:32:20 -2286.042383 0.0074 MDMin: 22 15:32:21 -2286.042406 0.0089 MDMin: 23 15:32:22 -2286.042418 0.0035 MDMin: 24 15:32:22 -2286.042433 0.0029 MDMin: 25 15:32:23 -2286.042451 0.0023 MDMin: 26 15:32:24 -2286.042472 0.0033 MDMin: 27 15:32:25 -2286.042489 0.0060 MDMin: 28 15:32:26 -2286.042494 0.0011 MDMin: 29 15:32:27 -2286.042502 0.0010 MDMin: 30 15:32:28 -2286.042514 0.0009 Optimization terminated successfully. Current function value: 2286.039344 Iterations: 15 Function evaluations: 30 Formation Energy: 2.061703398791906 Migration Energy: 0.509033768831614 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:32:30 -3634.389659 0.5607 MDMin: 1 15:32:31 -3634.449300 0.5023 MDMin: 2 15:32:33 -3634.578112 0.3628 MDMin: 3 15:32:33 -3634.695565 0.2478 MDMin: 4 15:32:34 -3634.761750 0.1392 MDMin: 5 15:32:35 -3634.774108 0.1207 MDMin: 6 15:32:35 -3634.778072 0.0660 MDMin: 7 15:32:36 -3634.780170 0.0569 MDMin: 8 15:32:36 -3634.780813 0.0502 MDMin: 9 15:32:37 -3634.781419 0.0407 MDMin: 10 15:32:38 -3634.781948 0.0293 MDMin: 11 15:32:39 -3634.782201 0.0455 MDMin: 12 15:32:39 -3634.782392 0.0306 MDMin: 13 15:32:40 -3634.782475 0.0214 MDMin: 14 15:32:41 -3634.782568 0.0124 MDMin: 15 15:32:42 -3634.782663 0.0106 MDMin: 16 15:32:43 -3634.782746 0.0143 MDMin: 17 15:32:44 -3634.782782 0.0135 MDMin: 18 15:32:46 -3634.782794 0.0053 MDMin: 19 15:32:47 -3634.782818 0.0045 MDMin: 20 15:32:48 -3634.782848 0.0038 MDMin: 21 15:32:50 -3634.782884 0.0055 MDMin: 22 15:32:50 -3634.782913 0.0111 MDMin: 23 15:32:51 -3634.782923 0.0019 MDMin: 24 15:32:52 -3634.782936 0.0016 MDMin: 25 15:32:53 -3634.782955 0.0013 MDMin: 26 15:32:54 -3634.782977 0.0024 MDMin: 27 15:32:54 -3634.783000 0.0063 MDMin: 28 15:32:55 -3634.783011 0.0060 MDMin: 29 15:32:55 -3634.783014 0.0032 MDMin: 30 15:32:56 -3634.783023 0.0025 MDMin: 31 15:32:57 -3634.783034 0.0019 MDMin: 32 15:32:58 -3634.783046 0.0018 MDMin: 33 15:32:59 -3634.783058 0.0042 MDMin: 34 15:32:59 -3634.783066 0.0044 MDMin: 35 15:33:01 -3634.783069 0.0010 Optimization terminated successfully. Current function value: 3634.779897 Iterations: 15 Function evaluations: 30 Formation Energy: 2.061396892877383 Migration Energy: 0.5088350464429823 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.510104531185334, 2.062527869182759] [6, 0.509033768831614, 2.061703398791906] [7, 0.5088350464429823, 2.061396892877383] [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: [0.510104531185334, 0.509033768831614] Fitting Results: (array([0.50756294, 0.31769872]), 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: [0.509033768831614, 0.5088350464429823] Fitting Results: (array([0.50849706, 0.1159287 ]), 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: [0.510104531185334, 0.509033768831614, 0.5088350464429823] Fitting Results: (array([0.50798171, 0.25913215]), array([3.38446508e-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: [2.062527869182759, 2.061703398791906] Fitting Results: (array([2.06057088, 0.24462308]), 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: [2.061703398791906, 2.061396892877383] Fitting Results: (array([2.06087559, 0.17880638]), 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: [2.062527869182759, 2.061703398791906, 2.061396892877383] Fitting Results: (array([2.06070748, 0.22551886]), array([3.60121454e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5084970619079866, 0.0005153565399939053] Vacancy Formation Energy: [2.0608755914794545, 0.00016810757010832234] 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" 0.5084970619079866 "source-unit" "eV" "source-std-uncert-value" 0.0005153565399939053 } "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" 3.029959537088871 "source-unit" "angstrom" } "host-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-c" { "source-value" 3.029959537088871 "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" [ "V" ] } } { "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" 2.0608755914794545 "source-unit" "eV" "source-std-uncert-value" 0.00016810757010832234 } "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" 3.029959537088871 "source-unit" "angstrom" } "host-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "host-c" { "source-value" 3.029959537088871 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.620000376027765 "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" 3.029959537088871 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029959537088871 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029959537088871 "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" [ "V" ] } } ]