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: Mo SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 bcc [3.17069959640503] 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 17:47:18 -2696.338463 1.0369 MDMin: 1 17:47:19 -2696.496597 0.7263 MDMin: 2 17:47:20 -2696.709931 0.2688 MDMin: 3 17:47:22 -2696.750760 0.2539 MDMin: 4 17:47:24 -2696.754721 0.1600 MDMin: 5 17:47:26 -2696.757123 0.0853 MDMin: 6 17:47:28 -2696.757637 0.0477 MDMin: 7 17:47:29 -2696.757818 0.0495 MDMin: 8 17:47:31 -2696.757867 0.0224 MDMin: 9 17:47:33 -2696.757931 0.0194 MDMin: 10 17:47:35 -2696.757965 0.0153 MDMin: 11 17:47:39 -2696.757992 0.0117 MDMin: 12 17:47:40 -2696.758020 0.0124 MDMin: 13 17:47:42 -2696.758042 0.0109 MDMin: 14 17:47:43 -2696.758058 0.0082 MDMin: 15 17:47:44 -2696.758072 0.0068 MDMin: 16 17:47:46 -2696.758087 0.0074 MDMin: 17 17:47:47 -2696.758098 0.0062 MDMin: 18 17:47:48 -2696.758106 0.0038 MDMin: 19 17:47:50 -2696.758116 0.0039 MDMin: 20 17:47:51 -2696.758126 0.0042 MDMin: 21 17:47:52 -2696.758133 0.0034 MDMin: 22 17:47:55 -2696.758138 0.0023 MDMin: 23 17:47:58 -2696.758146 0.0024 MDMin: 24 17:48:00 -2696.758153 0.0033 MDMin: 25 17:48:03 -2696.758158 0.0021 MDMin: 26 17:48:06 -2696.758162 0.0014 MDMin: 27 17:48:08 -2696.758168 0.0015 MDMin: 28 17:48:09 -2696.758175 0.0026 MDMin: 29 17:48:14 -2696.758178 0.0015 MDMin: 30 17:48:18 -2696.758181 0.0012 MDMin: 31 17:48:23 -2696.758186 0.0011 MDMin: 32 17:48:25 -2696.758194 0.0018 MDMin: 33 17:48:29 -2696.758197 0.0016 MDMin: 34 17:48:33 -2696.758199 0.0011 MDMin: 35 17:48:39 -2696.758204 0.0011 MDMin: 36 17:48:44 -2696.758211 0.0012 MDMin: 37 17:48:48 -2696.758215 0.0012 MDMin: 38 17:48:51 -2696.758216 0.0011 MDMin: 39 17:48:53 -2696.758221 0.0011 MDMin: 40 17:48:57 -2696.758227 0.0011 MDMin: 41 17:49:01 -2696.758229 0.0011 MDMin: 42 17:49:03 -2696.758231 0.0011 MDMin: 43 17:49:08 -2696.758235 0.0011 MDMin: 44 17:49:12 -2696.758241 0.0010 MDMin: 45 17:49:17 -2696.758245 0.0011 MDMin: 46 17:49:22 -2696.758246 0.0011 MDMin: 47 17:49:27 -2696.758250 0.0010 MDMin: 48 17:49:31 -2696.758255 0.0011 MDMin: 49 17:49:35 -2696.758257 0.0010 MDMin: 50 17:49:37 -2696.758259 0.0010 MDMin: 51 17:49:38 -2696.758262 0.0010 MDMin: 52 17:49:42 -2696.758268 0.0010 MDMin: 53 17:49:43 -2696.758271 0.0010 Optimization terminated successfully. Current function value: 2696.749358 Iterations: 15 Function evaluations: 30 Formation Energy: 3.090780150740102 Migration Energy: 2.2746166709471254 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:49:52 -4671.377894 1.0413 MDMin: 1 17:49:57 -4671.536691 0.7292 MDMin: 2 17:50:02 -4671.750569 0.2684 MDMin: 3 17:50:07 -4671.791057 0.2556 MDMin: 4 17:50:12 -4671.795075 0.1610 MDMin: 5 17:50:19 -4671.797587 0.0850 MDMin: 6 17:50:27 -4671.798102 0.0455 MDMin: 7 17:50:33 -4671.798324 0.0484 MDMin: 8 17:50:37 -4671.798388 0.0215 MDMin: 9 17:50:42 -4671.798476 0.0209 MDMin: 10 17:50:47 -4671.798527 0.0156 MDMin: 11 17:50:53 -4671.798567 0.0117 MDMin: 12 17:51:01 -4671.798610 0.0146 MDMin: 13 17:51:05 -4671.798647 0.0134 MDMin: 14 17:51:09 -4671.798673 0.0110 MDMin: 15 17:51:15 -4671.798696 0.0087 MDMin: 16 17:51:17 -4671.798720 0.0086 MDMin: 17 17:51:20 -4671.798741 0.0086 MDMin: 18 17:51:21 -4671.798755 0.0055 MDMin: 19 17:51:28 -4671.798771 0.0051 MDMin: 20 17:51:33 -4671.798788 0.0057 MDMin: 21 17:51:39 -4671.798801 0.0056 MDMin: 22 17:51:44 -4671.798811 0.0039 MDMin: 23 17:51:49 -4671.798822 0.0037 MDMin: 24 17:51:57 -4671.798835 0.0049 MDMin: 25 17:52:02 -4671.798844 0.0041 MDMin: 26 17:52:10 -4671.798850 0.0027 MDMin: 27 17:52:13 -4671.798859 0.0027 MDMin: 28 17:52:20 -4671.798869 0.0041 MDMin: 29 17:52:26 -4671.798876 0.0030 MDMin: 30 17:52:32 -4671.798880 0.0017 MDMin: 31 17:52:35 -4671.798888 0.0018 MDMin: 32 17:52:38 -4671.798896 0.0033 MDMin: 33 17:52:43 -4671.798901 0.0024 MDMin: 34 17:52:50 -4671.798904 0.0009 Optimization terminated successfully. Current function value: 4671.790035 Iterations: 15 Function evaluations: 30 Formation Energy: 3.0892526032648675 Migration Energy: 2.27516772083618 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:53:24 -7427.752160 1.0422 MDMin: 1 17:53:29 -7427.911131 0.7297 MDMin: 2 17:53:37 -7428.125138 0.2685 MDMin: 3 17:53:42 -7428.165570 0.2558 MDMin: 4 17:53:53 -7428.169587 0.1611 MDMin: 5 17:53:59 -7428.172073 0.0851 MDMin: 6 17:54:08 -7428.172573 0.0434 MDMin: 7 17:54:11 -7428.172796 0.0481 MDMin: 8 17:54:17 -7428.172856 0.0201 MDMin: 9 17:54:24 -7428.172949 0.0194 MDMin: 10 17:54:28 -7428.172999 0.0141 MDMin: 11 17:54:34 -7428.173040 0.0105 MDMin: 12 17:54:41 -7428.173086 0.0139 MDMin: 13 17:54:47 -7428.173126 0.0133 MDMin: 14 17:54:53 -7428.173154 0.0105 MDMin: 15 17:55:02 -7428.173180 0.0085 MDMin: 16 17:55:05 -7428.173209 0.0085 MDMin: 17 17:55:11 -7428.173234 0.0093 MDMin: 18 17:55:18 -7428.173251 0.0055 MDMin: 19 17:55:24 -7428.173270 0.0051 MDMin: 20 17:55:30 -7428.173291 0.0057 MDMin: 21 17:55:36 -7428.173308 0.0060 MDMin: 22 17:55:39 -7428.173320 0.0039 MDMin: 23 17:55:45 -7428.173334 0.0036 MDMin: 24 17:55:49 -7428.173350 0.0049 MDMin: 25 17:55:56 -7428.173362 0.0043 MDMin: 26 17:56:05 -7428.173371 0.0028 MDMin: 27 17:56:11 -7428.173382 0.0027 MDMin: 28 17:56:20 -7428.173395 0.0042 MDMin: 29 17:56:27 -7428.173404 0.0033 MDMin: 30 17:56:31 -7428.173410 0.0020 MDMin: 31 17:56:37 -7428.173419 0.0019 MDMin: 32 17:56:43 -7428.173430 0.0036 MDMin: 33 17:56:49 -7428.173437 0.0029 MDMin: 34 17:56:56 -7428.173442 0.0012 MDMin: 35 17:57:02 -7428.173450 0.0014 MDMin: 36 17:57:06 -7428.173460 0.0029 MDMin: 37 17:57:09 -7428.173466 0.0030 MDMin: 38 17:57:15 -7428.173469 0.0006 Optimization terminated successfully. Current function value: 7428.164581 Iterations: 16 Function evaluations: 32 Formation Energy: 3.088452164563023 Migration Energy: 2.275509777271509 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 2.2746166709471254, 3.090780150740102] [6, 2.27516772083618, 3.0892526032648675] [7, 2.275509777271509, 3.088452164563023] [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: [2.2746166709471254, 2.27516772083618] Fitting Results: (array([ 2.27592466, -0.16349832]), 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: [2.27516772083618, 2.275509777271509] Fitting Results: (array([ 2.27609154, -0.19954549]), 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: [2.2746166709471254, 2.27516772083618, 2.275509777271509] Fitting Results: (array([ 2.27599947, -0.17396151]), array([1.08023716e-09]), 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: [3.090780150740102, 3.0892526032648675] Fitting Results: (array([3.08715432, 0.45322837]), 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: [3.0892526032648675, 3.088452164563023] Fitting Results: (array([3.08709079, 0.46695199]), 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: [3.090780150740102, 3.0892526032648675, 3.088452164563023] Fitting Results: (array([3.08712584, 0.45721184]), array([1.5657193e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [2.2760915425473445, 9.207088752249959e-05] Vacancy Formation Energy: [3.0870907885031933, 3.505255872315871e-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" 2.2760915425473445 "source-unit" "eV" "source-std-uncert-value" 9.207088752249959e-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" [ "bcc" ] } "host-a" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "host-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "host-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } } { "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" 3.0870907885031933 "source-unit" "eV" "source-std-uncert-value" 3.505255872315871e-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" 3.17069959640503 "source-unit" "angstrom" } "host-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "host-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -21.703732972552714 "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" 3.17069959640503 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.17069959640503 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.17069959640503 "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" [ "Mo" ] } } ]