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: Al Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 fcc [4.0415970236062995] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:48:24 -857.315731 0.8561 MDMin: 1 16:48:25 -857.371784 0.6606 MDMin: 2 16:48:26 -857.460000 0.2733 MDMin: 3 16:48:27 -857.504275 0.1207 MDMin: 4 16:48:28 -857.516851 0.0943 MDMin: 5 16:48:28 -857.519240 0.0451 MDMin: 6 16:48:29 -857.520753 0.0354 MDMin: 7 16:48:30 -857.521766 0.0477 MDMin: 8 16:48:31 -857.522115 0.0308 MDMin: 9 16:48:31 -857.522342 0.0167 MDMin: 10 16:48:32 -857.522604 0.0144 MDMin: 11 16:48:32 -857.522843 0.0193 MDMin: 12 16:48:33 -857.522968 0.0212 MDMin: 13 16:48:34 -857.523011 0.0091 MDMin: 14 16:48:34 -857.523090 0.0081 MDMin: 15 16:48:35 -857.523184 0.0065 MDMin: 16 16:48:36 -857.523268 0.0131 MDMin: 17 16:48:36 -857.523293 0.0076 MDMin: 18 16:48:38 -857.523304 0.0044 MDMin: 19 16:48:38 -857.523328 0.0038 MDMin: 20 16:48:39 -857.523360 0.0037 MDMin: 21 16:48:39 -857.523393 0.0074 MDMin: 22 16:48:41 -857.523408 0.0058 MDMin: 23 16:48:41 -857.523416 0.0023 MDMin: 24 16:48:43 -857.523431 0.0021 MDMin: 25 16:48:44 -857.523452 0.0018 MDMin: 26 16:48:44 -857.523476 0.0033 MDMin: 27 16:48:45 -857.523494 0.0075 MDMin: 28 16:48:46 -857.523498 0.0025 MDMin: 29 16:48:47 -857.523508 0.0025 MDMin: 30 16:48:48 -857.523517 0.0023 MDMin: 31 16:48:48 -857.523525 0.0021 MDMin: 32 16:48:49 -857.523533 0.0019 MDMin: 33 16:48:50 -857.523542 0.0021 MDMin: 34 16:48:51 -857.523549 0.0019 MDMin: 35 16:48:52 -857.523556 0.0018 MDMin: 36 16:48:53 -857.523563 0.0017 MDMin: 37 16:48:54 -857.523570 0.0018 MDMin: 38 16:48:54 -857.523577 0.0017 MDMin: 39 16:48:55 -857.523584 0.0018 MDMin: 40 16:48:56 -857.523590 0.0016 MDMin: 41 16:48:57 -857.523596 0.0015 MDMin: 42 16:48:59 -857.523602 0.0015 MDMin: 43 16:49:01 -857.523608 0.0015 MDMin: 44 16:49:02 -857.523614 0.0015 MDMin: 45 16:49:04 -857.523619 0.0015 MDMin: 46 16:49:06 -857.523625 0.0015 MDMin: 47 16:49:08 -857.523631 0.0015 MDMin: 48 16:49:10 -857.523636 0.0015 MDMin: 49 16:49:12 -857.523641 0.0014 MDMin: 50 16:49:13 -857.523646 0.0014 MDMin: 51 16:49:13 -857.523651 0.0014 MDMin: 52 16:49:14 -857.523657 0.0014 MDMin: 53 16:49:15 -857.523662 0.0014 MDMin: 54 16:49:16 -857.523666 0.0014 MDMin: 55 16:49:17 -857.523671 0.0014 MDMin: 56 16:49:19 -857.523676 0.0013 MDMin: 57 16:49:21 -857.523681 0.0013 MDMin: 58 16:49:21 -857.523686 0.0013 MDMin: 59 16:49:23 -857.523690 0.0013 MDMin: 60 16:49:25 -857.523694 0.0013 MDMin: 61 16:49:26 -857.523699 0.0013 MDMin: 62 16:49:27 -857.523704 0.0012 MDMin: 63 16:49:28 -857.523708 0.0012 MDMin: 64 16:49:29 -857.523712 0.0012 MDMin: 65 16:49:29 -857.523716 0.0012 MDMin: 66 16:49:30 -857.523721 0.0012 MDMin: 67 16:49:31 -857.523726 0.0012 MDMin: 68 16:49:33 -857.523729 0.0011 MDMin: 69 16:49:34 -857.523733 0.0011 MDMin: 70 16:49:35 -857.523738 0.0011 MDMin: 71 16:49:36 -857.523742 0.0011 MDMin: 72 16:49:37 -857.523746 0.0088 MDMin: 73 16:49:38 -857.523755 0.0059 MDMin: 74 16:49:39 -857.523767 0.0033 MDMin: 75 16:49:41 -857.523776 0.0020 MDMin: 76 16:49:43 -857.523783 0.0012 MDMin: 77 16:49:44 -857.523788 0.0010 MDMin: 78 16:49:45 -857.523791 0.0010 MDMin: 79 16:49:46 -857.523794 0.0010 MDMin: 80 16:49:47 -857.523797 0.0085 MDMin: 81 16:49:48 -857.523806 0.0057 MDMin: 82 16:49:50 -857.523817 0.0032 MDMin: 83 16:49:52 -857.523824 0.0019 MDMin: 84 16:49:53 -857.523829 0.0011 MDMin: 85 16:49:53 -857.523832 0.0010 MDMin: 86 16:49:54 -857.523834 0.0010 Optimization terminated successfully. Current function value: 857.508709 Iterations: 16 Function evaluations: 32 Formation Energy: 0.6887362831249675 Migration Energy: 1.098679548529276 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:49:58 -1679.544400 0.8572 MDMin: 1 16:49:58 -1679.600558 0.6587 MDMin: 2 16:49:59 -1679.688368 0.2717 MDMin: 3 16:50:00 -1679.732823 0.1205 MDMin: 4 16:50:01 -1679.747170 0.0878 MDMin: 5 16:50:01 -1679.750680 0.0782 MDMin: 6 16:50:02 -1679.751806 0.0354 MDMin: 7 16:50:03 -1679.753171 0.0287 MDMin: 8 16:50:04 -1679.754330 0.0545 MDMin: 9 16:50:05 -1679.754824 0.0614 MDMin: 10 16:50:06 -1679.754943 0.0186 MDMin: 11 16:50:07 -1679.755215 0.0181 MDMin: 12 16:50:08 -1679.755460 0.0249 MDMin: 13 16:50:10 -1679.755615 0.0244 MDMin: 14 16:50:11 -1679.755697 0.0102 MDMin: 15 16:50:11 -1679.755792 0.0087 MDMin: 16 16:50:13 -1679.755897 0.0115 MDMin: 17 16:50:14 -1679.755979 0.0153 MDMin: 18 16:50:16 -1679.756012 0.0055 MDMin: 19 16:50:17 -1679.756051 0.0047 MDMin: 20 16:50:19 -1679.756101 0.0051 MDMin: 21 16:50:20 -1679.756150 0.0090 MDMin: 22 16:50:22 -1679.756176 0.0078 MDMin: 23 16:50:23 -1679.756188 0.0028 MDMin: 24 16:50:24 -1679.756211 0.0025 MDMin: 25 16:50:26 -1679.756242 0.0022 MDMin: 26 16:50:28 -1679.756278 0.0027 MDMin: 27 16:50:29 -1679.756313 0.0089 MDMin: 28 16:50:31 -1679.756321 0.0034 MDMin: 29 16:50:34 -1679.756327 0.0013 MDMin: 30 16:50:36 -1679.756338 0.0012 MDMin: 31 16:50:36 -1679.756355 0.0011 MDMin: 32 16:50:37 -1679.756375 0.0019 MDMin: 33 16:50:38 -1679.756397 0.0042 MDMin: 34 16:50:40 -1679.756406 0.0049 MDMin: 35 16:50:41 -1679.756407 0.0030 MDMin: 36 16:50:42 -1679.756414 0.0016 MDMin: 37 16:50:44 -1679.756422 0.0013 MDMin: 38 16:50:46 -1679.756431 0.0020 MDMin: 39 16:50:47 -1679.756441 0.0033 MDMin: 40 16:50:50 -1679.756448 0.0026 MDMin: 41 16:50:50 -1679.756453 0.0014 MDMin: 42 16:50:52 -1679.756460 0.0012 MDMin: 43 16:50:54 -1679.756469 0.0021 MDMin: 44 16:50:55 -1679.756479 0.0033 MDMin: 45 16:50:56 -1679.756485 0.0027 MDMin: 46 16:50:58 -1679.756489 0.0012 MDMin: 47 16:51:00 -1679.756496 0.0011 MDMin: 48 16:51:01 -1679.756504 0.0014 MDMin: 49 16:51:03 -1679.756514 0.0030 MDMin: 50 16:51:04 -1679.756521 0.0033 MDMin: 51 16:51:06 -1679.756524 0.0011 MDMin: 52 16:51:07 -1679.756530 0.0011 MDMin: 53 16:51:09 -1679.756538 0.0011 MDMin: 54 16:51:11 -1679.756548 0.0013 MDMin: 55 16:51:13 -1679.756559 0.0037 MDMin: 56 16:51:14 -1679.756563 0.0010 MDMin: 57 16:51:15 -1679.756566 0.0011 MDMin: 58 16:51:17 -1679.756572 0.0010 MDMin: 59 16:51:19 -1679.756580 0.0010 MDMin: 60 16:51:20 -1679.756589 0.0016 MDMin: 61 16:51:22 -1679.756594 0.0020 MDMin: 62 16:51:24 -1679.756596 0.0010 MDMin: 63 16:51:25 -1679.756600 0.0089 MDMin: 64 16:51:27 -1679.756612 0.0053 MDMin: 65 16:51:29 -1679.756625 0.0029 MDMin: 66 16:51:29 -1679.756636 0.0016 MDMin: 67 16:51:30 -1679.756644 0.0019 MDMin: 68 16:51:32 -1679.756649 0.0019 MDMin: 69 16:51:33 -1679.756652 0.0009 Optimization terminated successfully. Current function value: 1679.741485 Iterations: 16 Function evaluations: 32 Formation Energy: 0.6884294804528963 Migration Energy: 1.094658659753577 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:51:38 -2906.147607 0.8567 MDMin: 1 16:51:40 -2906.203733 0.6579 MDMin: 2 16:51:42 -2906.291421 0.2714 MDMin: 3 16:51:44 -2906.335726 0.1207 MDMin: 4 16:51:45 -2906.350675 0.0868 MDMin: 5 16:51:47 -2906.354591 0.0864 MDMin: 6 16:51:49 -2906.355717 0.0359 MDMin: 7 16:51:51 -2906.357309 0.0286 MDMin: 8 16:51:53 -2906.358813 0.0386 MDMin: 9 16:51:55 -2906.359692 0.0745 MDMin: 10 16:51:57 -2906.359865 0.0166 MDMin: 11 16:51:58 -2906.360218 0.0166 MDMin: 12 16:52:00 -2906.360547 0.0237 MDMin: 13 16:52:01 -2906.360760 0.0283 MDMin: 14 16:52:03 -2906.360866 0.0104 MDMin: 15 16:52:05 -2906.360994 0.0086 MDMin: 16 16:52:07 -2906.361138 0.0128 MDMin: 17 16:52:09 -2906.361255 0.0192 MDMin: 18 16:52:11 -2906.361308 0.0088 MDMin: 19 16:52:13 -2906.361355 0.0049 MDMin: 20 16:52:14 -2906.361417 0.0056 MDMin: 21 16:52:15 -2906.361483 0.0088 MDMin: 22 16:52:16 -2906.361530 0.0137 MDMin: 23 16:52:17 -2906.361548 0.0028 MDMin: 24 16:52:19 -2906.361577 0.0025 MDMin: 25 16:52:21 -2906.361616 0.0022 MDMin: 26 16:52:23 -2906.361659 0.0046 MDMin: 27 16:52:24 -2906.361686 0.0089 MDMin: 28 16:52:26 -2906.361691 0.0040 MDMin: 29 16:52:27 -2906.361705 0.0030 MDMin: 30 16:52:29 -2906.361718 0.0021 MDMin: 31 16:52:31 -2906.361733 0.0025 MDMin: 32 16:52:33 -2906.361749 0.0032 MDMin: 33 16:52:35 -2906.361762 0.0039 MDMin: 34 16:52:36 -2906.361772 0.0023 MDMin: 35 16:52:37 -2906.361782 0.0019 MDMin: 36 16:52:39 -2906.361794 0.0021 MDMin: 37 16:52:40 -2906.361807 0.0031 MDMin: 38 16:52:42 -2906.361817 0.0028 MDMin: 39 16:52:43 -2906.361824 0.0015 MDMin: 40 16:52:43 -2906.361833 0.0013 MDMin: 41 16:52:45 -2906.361843 0.0017 MDMin: 42 16:52:46 -2906.361854 0.0026 MDMin: 43 16:52:47 -2906.361862 0.0020 MDMin: 44 16:52:47 -2906.361868 0.0012 MDMin: 45 16:52:48 -2906.361876 0.0010 MDMin: 46 16:52:49 -2906.361886 0.0016 MDMin: 47 16:52:50 -2906.361896 0.0023 MDMin: 48 16:52:51 -2906.361903 0.0020 MDMin: 49 16:52:52 -2906.361908 0.0010 MDMin: 50 16:52:53 -2906.361915 0.0010 Optimization terminated successfully. Current function value: 2906.346857 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6883352496111002 Migration Energy: 1.0924773621704844 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.098679548529276, 0.6887362831249675] [5, 1.094658659753577, 0.6884294804528963] [6, 1.0924773621704844, 0.6883352496111002] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.098679548529276, 1.094658659753577] Fitting Results: (array([1.09044002, 0.52732968]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.094658659753577, 1.0924773621704844] Fitting Results: (array([1.08948107, 0.64719818]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.098679548529276, 1.094658659753577, 1.0924773621704844] Fitting Results: (array([1.09001827, 0.55781199]), array([4.98404939e-08]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6887362831249675, 0.6884294804528963] Fitting Results: (array([0.68810759, 0.04023642]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6884294804528963, 0.6883352496111002] Fitting Results: (array([0.68820581, 0.0279586 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6887362831249675, 0.6884294804528963, 0.6883352496111002] Fitting Results: (array([0.68815079, 0.03711419]), array([5.22894744e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0894810742816212, 0.0005371921448538153] Vacancy Formation Energy: [0.6882058116415998, 5.502317197858542e-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" 1.0894810742816212 "source-unit" "eV" "source-std-uncert-value" 0.0005371921448538153 } "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" [ "fcc" ] } "host-a" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0415970236062995 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.6882058116415998 "source-unit" "eV" "source-std-uncert-value" 5.502317197858542e-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" [ "fcc" ] } "host-a" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0415970236062995 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.479154898012952 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0415970236062995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0415970236062995 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]