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 MEAM_LAMMPS_HiremathMelinBitzek_2022_W__MO_943864507178_001 bcc [3.164720326662064] 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 12:11:50 -2149.958471 1.4013 MDMin: 1 12:11:50 -2150.309074 0.8264 MDMin: 2 12:11:52 -2150.632732 0.3281 MDMin: 3 12:11:53 -2150.667955 0.3443 MDMin: 4 12:11:53 -2150.683372 0.1650 MDMin: 5 12:11:55 -2150.689517 0.1372 MDMin: 6 12:11:56 -2150.693215 0.0561 MDMin: 7 12:11:58 -2150.694969 0.0433 MDMin: 8 12:11:59 -2150.695571 0.0557 MDMin: 9 12:12:00 -2150.696245 0.0154 MDMin: 10 12:12:02 -2150.696513 0.0233 MDMin: 11 12:12:03 -2150.696659 0.0348 MDMin: 12 12:12:04 -2150.696699 0.0102 MDMin: 13 12:12:05 -2150.696765 0.0136 MDMin: 14 12:12:06 -2150.696807 0.0138 MDMin: 15 12:12:07 -2150.696826 0.0067 MDMin: 16 12:12:08 -2150.696850 0.0078 MDMin: 17 12:12:10 -2150.696873 0.0112 MDMin: 18 12:12:11 -2150.696883 0.0088 MDMin: 19 12:12:12 -2150.696889 0.0031 MDMin: 20 12:12:13 -2150.696900 0.0034 MDMin: 21 12:12:14 -2150.696910 0.0071 MDMin: 22 12:12:15 -2150.696914 0.0043 MDMin: 23 12:12:16 -2150.696916 0.0018 MDMin: 24 12:12:17 -2150.696920 0.0015 MDMin: 25 12:12:17 -2150.696926 0.0021 MDMin: 26 12:12:19 -2150.696928 0.0076 MDMin: 27 12:12:20 -2150.696928 0.0010 Optimization terminated successfully. Current function value: 2150.696193 Iterations: 15 Function evaluations: 30 Formation Energy: 4.140332594564825 Migration Energy: 1.3795132680315874 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:12:23 -3725.989279 1.4036 MDMin: 1 12:12:25 -3726.340760 0.8268 MDMin: 2 12:12:27 -3726.664839 0.3279 MDMin: 3 12:12:28 -3726.701026 0.3423 MDMin: 4 12:12:30 -3726.716205 0.1640 MDMin: 5 12:12:32 -3726.722571 0.1340 MDMin: 6 12:12:33 -3726.726379 0.0541 MDMin: 7 12:12:34 -3726.728281 0.0331 MDMin: 8 12:12:36 -3726.729022 0.0539 MDMin: 9 12:12:36 -3726.729691 0.0171 MDMin: 10 12:12:38 -3726.729952 0.0284 MDMin: 11 12:12:39 -3726.730115 0.0353 MDMin: 12 12:12:40 -3726.730189 0.0144 MDMin: 13 12:12:42 -3726.730278 0.0113 MDMin: 14 12:12:43 -3726.730364 0.0185 MDMin: 15 12:12:45 -3726.730416 0.0146 MDMin: 16 12:12:46 -3726.730451 0.0086 MDMin: 17 12:12:47 -3726.730494 0.0113 MDMin: 18 12:12:48 -3726.730532 0.0156 MDMin: 19 12:12:49 -3726.730554 0.0103 MDMin: 20 12:12:51 -3726.730571 0.0057 MDMin: 21 12:12:53 -3726.730595 0.0064 MDMin: 22 12:12:56 -3726.730616 0.0092 MDMin: 23 12:12:57 -3726.730626 0.0050 MDMin: 24 12:12:59 -3726.730636 0.0030 MDMin: 25 12:13:00 -3726.730650 0.0039 MDMin: 26 12:13:02 -3726.730662 0.0060 MDMin: 27 12:13:03 -3726.730667 0.0033 MDMin: 28 12:13:04 -3726.730672 0.0017 MDMin: 29 12:13:05 -3726.730680 0.0023 MDMin: 30 12:13:07 -3726.730688 0.0040 MDMin: 31 12:13:08 -3726.730691 0.0029 MDMin: 32 12:13:10 -3726.730692 0.0012 MDMin: 33 12:13:11 -3726.730697 0.0011 MDMin: 34 12:13:13 -3726.730702 0.0016 MDMin: 35 12:13:15 -3726.730706 0.0046 MDMin: 36 12:13:16 -3726.730706 0.0008 Optimization terminated successfully. Current function value: 3726.729747 Iterations: 15 Function evaluations: 30 Formation Energy: 4.138777138434307 Migration Energy: 1.37690985811696 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:13:25 -5925.503654 1.4042 MDMin: 1 12:13:27 -5925.855339 0.8270 MDMin: 2 12:13:29 -5926.179410 0.3280 MDMin: 3 12:13:30 -5926.215721 0.3425 MDMin: 4 12:13:31 -5926.230886 0.1645 MDMin: 5 12:13:33 -5926.237259 0.1344 MDMin: 6 12:13:34 -5926.241070 0.0541 MDMin: 7 12:13:36 -5926.242984 0.0334 MDMin: 8 12:13:37 -5926.243738 0.0538 MDMin: 9 12:13:39 -5926.244417 0.0167 MDMin: 10 12:13:41 -5926.244699 0.0287 MDMin: 11 12:13:42 -5926.244884 0.0363 MDMin: 12 12:13:43 -5926.244970 0.0161 MDMin: 13 12:13:45 -5926.245069 0.0116 MDMin: 14 12:13:47 -5926.245172 0.0186 MDMin: 15 12:13:48 -5926.245242 0.0167 MDMin: 16 12:13:49 -5926.245288 0.0098 MDMin: 17 12:13:51 -5926.245342 0.0130 MDMin: 18 12:13:52 -5926.245393 0.0173 MDMin: 19 12:13:53 -5926.245425 0.0130 MDMin: 20 12:13:54 -5926.245451 0.0077 MDMin: 21 12:13:56 -5926.245484 0.0083 MDMin: 22 12:13:58 -5926.245515 0.0108 MDMin: 23 12:13:59 -5926.245533 0.0074 MDMin: 24 12:14:00 -5926.245549 0.0042 MDMin: 25 12:14:02 -5926.245571 0.0051 MDMin: 26 12:14:03 -5926.245591 0.0071 MDMin: 27 12:14:05 -5926.245602 0.0045 MDMin: 28 12:14:06 -5926.245611 0.0025 MDMin: 29 12:14:09 -5926.245625 0.0034 MDMin: 30 12:14:10 -5926.245638 0.0054 MDMin: 31 12:14:12 -5926.245644 0.0036 MDMin: 32 12:14:13 -5926.245649 0.0015 MDMin: 33 12:14:14 -5926.245658 0.0020 MDMin: 34 12:14:15 -5926.245668 0.0039 MDMin: 35 12:14:17 -5926.245672 0.0039 MDMin: 36 12:14:18 -5926.245674 0.0010 MDMin: 37 12:14:19 -5926.245679 0.0009 Optimization terminated successfully. Current function value: 5926.244823 Iterations: 15 Function evaluations: 30 Formation Energy: 4.138041366768448 Migration Energy: 1.3761190032046215 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.3795132680315874, 4.140332594564825] [6, 1.37690985811696, 4.138777138434307] [7, 1.3761190032046215, 4.138041366768448] [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: [1.3795132680315874, 1.37690985811696] Fitting Results: (array([1.37333375, 0.7724403 ]), 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: [1.37690985811696, 1.3761190032046215] Fitting Results: (array([1.37477393, 0.46136109]), 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: [1.3795132680315874, 1.37690985811696, 1.3761190032046215] Fitting Results: (array([1.37397938, 0.68214521]), array([8.04486429e-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: [4.140332594564825, 4.138777138434307] Fitting Results: (array([4.13664052, 0.46150896]), 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: [4.138777138434307, 4.138041366768448] Fitting Results: (array([4.13678998, 0.42922717]), 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: [4.140332594564825, 4.138777138434307, 4.138041366768448] Fitting Results: (array([4.13670752, 0.45213872]), array([8.66347012e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.3747739271332422, 0.0007945516506766559] Vacancy Formation Energy: [4.13678997558872, 8.245342759494179e-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" 1.3747739271332422 "source-unit" "eV" "source-std-uncert-value" 0.0007945516506766559 } "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" 3.164720326662064 "source-unit" "angstrom" } "host-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-c" { "source-value" 3.164720326662064 "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" 4.13678997558872 "source-unit" "eV" "source-std-uncert-value" 8.245342759494179e-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" 3.164720326662064 "source-unit" "angstrom" } "host-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "host-c" { "source-value" 3.164720326662064 "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" -17.31900433216106 "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" 3.164720326662064 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164720326662064 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164720326662064 "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" ] } } ]