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: Mg MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 hcp [3.200132501497865, 5.225794491977395] 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 10:25:54 -383.986872 0.7074 MDMin: 1 10:25:55 -384.027822 0.6420 MDMin: 2 10:25:56 -384.123200 0.4656 MDMin: 3 10:25:56 -384.213739 0.2397 MDMin: 4 10:25:57 -384.265044 0.1148 MDMin: 5 10:25:58 -384.286572 0.0683 MDMin: 6 10:25:58 -384.294336 0.0269 MDMin: 7 10:25:58 -384.295630 0.0430 MDMin: 8 10:26:00 -384.296201 0.0363 MDMin: 9 10:26:01 -384.297091 0.0227 MDMin: 10 10:26:02 -384.297671 0.0124 MDMin: 11 10:26:03 -384.298085 0.0110 MDMin: 12 10:26:04 -384.298492 0.0093 MDMin: 13 10:26:04 -384.298884 0.0077 MDMin: 14 10:26:05 -384.299233 0.0202 MDMin: 15 10:26:05 -384.299429 0.0499 MDMin: 16 10:26:06 -384.299439 0.0400 MDMin: 17 10:26:06 -384.299470 0.0150 MDMin: 18 10:26:07 -384.299530 0.0055 MDMin: 19 10:26:07 -384.299596 0.0034 MDMin: 20 10:26:08 -384.299672 0.0033 MDMin: 21 10:26:08 -384.299755 0.0036 MDMin: 22 10:26:09 -384.299840 0.0065 MDMin: 23 10:26:10 -384.299916 0.0103 MDMin: 24 10:26:11 -384.299963 0.0097 MDMin: 25 10:26:11 -384.299990 0.0021 MDMin: 26 10:26:13 -384.300023 0.0017 MDMin: 27 10:26:14 -384.300062 0.0016 MDMin: 28 10:26:14 -384.300107 0.0015 MDMin: 29 10:26:15 -384.300156 0.0019 MDMin: 30 10:26:16 -384.300208 0.0037 MDMin: 31 10:26:16 -384.300259 0.0088 MDMin: 32 10:26:17 -384.300290 0.0127 MDMin: 33 10:26:18 -384.300300 0.0030 MDMin: 34 10:26:19 -384.300315 0.0011 MDMin: 35 10:26:20 -384.300334 0.0010 MDMin: 36 10:26:21 -384.300357 0.0010 Optimization terminated successfully. Current function value: 384.296996 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8857384552918575 Migration Energy: 0.5636195410181131 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:26:25 -665.938424 0.7065 MDMin: 1 10:26:26 -665.979304 0.6412 MDMin: 2 10:26:28 -666.074545 0.4651 MDMin: 3 10:26:30 -666.165009 0.2396 MDMin: 4 10:26:31 -666.216353 0.1152 MDMin: 5 10:26:32 -666.237945 0.0687 MDMin: 6 10:26:33 -666.245604 0.0274 MDMin: 7 10:26:35 -666.246937 0.0413 MDMin: 8 10:26:36 -666.247597 0.0336 MDMin: 9 10:26:38 -666.248457 0.0197 MDMin: 10 10:26:38 -666.249035 0.0124 MDMin: 11 10:26:39 -666.249493 0.0108 MDMin: 12 10:26:40 -666.249962 0.0092 MDMin: 13 10:26:41 -666.250424 0.0073 MDMin: 14 10:26:42 -666.250847 0.0153 MDMin: 15 10:26:43 -666.251140 0.0530 MDMin: 16 10:26:44 -666.251165 0.0285 MDMin: 17 10:26:45 -666.251221 0.0051 MDMin: 18 10:26:46 -666.251291 0.0034 MDMin: 19 10:26:47 -666.251374 0.0031 MDMin: 20 10:26:49 -666.251468 0.0027 MDMin: 21 10:26:50 -666.251569 0.0026 MDMin: 22 10:26:51 -666.251671 0.0035 MDMin: 23 10:26:52 -666.251767 0.0075 MDMin: 24 10:26:53 -666.251828 0.0098 MDMin: 25 10:26:55 -666.251844 0.0034 MDMin: 26 10:26:55 -666.251869 0.0016 MDMin: 27 10:26:56 -666.251899 0.0014 MDMin: 28 10:26:58 -666.251934 0.0013 MDMin: 29 10:26:59 -666.251973 0.0013 MDMin: 30 10:26:59 -666.252014 0.0027 MDMin: 31 10:27:01 -666.252055 0.0069 MDMin: 32 10:27:02 -666.252082 0.0115 MDMin: 33 10:27:02 -666.252090 0.0024 MDMin: 34 10:27:03 -666.252103 0.0010 Optimization terminated successfully. Current function value: 666.248748 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8856397766060127 Migration Energy: 0.5631164337381733 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:27:07 -1059.430457 0.7075 MDMin: 1 10:27:08 -1059.471420 0.6420 MDMin: 2 10:27:09 -1059.566827 0.4656 MDMin: 3 10:27:11 -1059.657394 0.2397 MDMin: 4 10:27:13 -1059.708746 0.1150 MDMin: 5 10:27:14 -1059.730316 0.0686 MDMin: 6 10:27:14 -1059.737920 0.0273 MDMin: 7 10:27:15 -1059.739224 0.0414 MDMin: 8 10:27:16 -1059.739841 0.0342 MDMin: 9 10:27:17 -1059.740692 0.0205 MDMin: 10 10:27:18 -1059.741277 0.0125 MDMin: 11 10:27:19 -1059.741740 0.0108 MDMin: 12 10:27:20 -1059.742217 0.0093 MDMin: 13 10:27:20 -1059.742695 0.0074 MDMin: 14 10:27:21 -1059.743147 0.0146 MDMin: 15 10:27:23 -1059.743485 0.0503 MDMin: 16 10:27:24 -1059.743533 0.0133 MDMin: 17 10:27:25 -1059.743624 0.0062 MDMin: 18 10:27:25 -1059.743720 0.0047 MDMin: 19 10:27:26 -1059.743824 0.0056 MDMin: 20 10:27:27 -1059.743932 0.0068 MDMin: 21 10:27:28 -1059.744032 0.0108 MDMin: 22 10:27:29 -1059.744107 0.0110 MDMin: 23 10:27:30 -1059.744154 0.0053 MDMin: 24 10:27:31 -1059.744200 0.0028 MDMin: 25 10:27:33 -1059.744251 0.0023 MDMin: 26 10:27:35 -1059.744309 0.0027 MDMin: 27 10:27:36 -1059.744369 0.0041 MDMin: 28 10:27:37 -1059.744426 0.0070 MDMin: 29 10:27:38 -1059.744469 0.0098 MDMin: 30 10:27:39 -1059.744491 0.0032 MDMin: 31 10:27:40 -1059.744513 0.0014 MDMin: 32 10:27:41 -1059.744539 0.0013 MDMin: 33 10:27:42 -1059.744569 0.0013 MDMin: 34 10:27:43 -1059.744602 0.0022 MDMin: 35 10:27:43 -1059.744636 0.0042 MDMin: 36 10:27:44 -1059.744667 0.0085 MDMin: 37 10:27:44 -1059.744684 0.0073 MDMin: 38 10:27:45 -1059.744693 0.0007 Optimization terminated successfully. Current function value: 1059.741332 Iterations: 15 Function evaluations: 30 Formation Energy: 0.885558900921751 Migration Energy: 0.5628773046735205 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5636195410181131, 0.8857384552918575] [6, 0.5631164337381733, 0.8856397766060127] [7, 0.5628773046735205, 0.885558900921751] [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: [0.5636195410181131, 0.5631164337381733] Fitting Results: (array([0.56242535, 0.14927359]), 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: [0.5631164337381733, 0.5628773046735205] Fitting Results: (array([0.5624706 , 0.13950074]), 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: [0.5636195410181131, 0.5631164337381733, 0.5628773046735205] Fitting Results: (array([0.56244564, 0.14643688]), array([7.93997192e-11]), 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: [0.8857384552918575, 0.8856397766060127] Fitting Results: (array([0.88550423, 0.02927829]), 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: [0.8856397766060127, 0.885558900921751] Fitting Results: (array([0.88542135, 0.04718045]), 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: [0.8857384552918575, 0.8856397766060127, 0.885558900921751] Fitting Results: (array([0.88546707, 0.03447464]), array([2.66432838e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5624705969730084, 2.496159061882164e-05] Vacancy Formation Energy: [0.885421348576865, 4.572530896940208e-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" 0.5624705969730084 "source-unit" "eV" "source-std-uncert-value" 2.496159061882164e-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" [ "hcp" ] } "host-a" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794491977395 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.885421348576865 "source-unit" "eV" "source-std-uncert-value" 4.572530896940208e-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" [ "hcp" ] } "host-a" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794491977395 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.0983642880748943 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.200132501497865 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225794491977395 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } ]