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: Pb MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_001 fcc [4.9497474655508995] 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 11:37:19 -518.521903 1.0503 MDMin: 1 11:37:19 -518.606720 0.9179 MDMin: 2 11:37:20 -518.784886 0.5957 MDMin: 3 11:37:21 -518.922498 0.2494 MDMin: 4 11:37:21 -518.984770 0.0851 MDMin: 5 11:37:23 -519.010117 0.0489 MDMin: 6 11:37:24 -519.021129 0.0386 MDMin: 7 11:37:25 -519.025449 0.0464 MDMin: 8 11:37:26 -519.027217 0.0202 MDMin: 9 11:37:27 -519.028687 0.0146 MDMin: 10 11:37:28 -519.030131 0.0132 MDMin: 11 11:37:29 -519.031520 0.0179 MDMin: 12 11:37:31 -519.032719 0.0282 MDMin: 13 11:37:32 -519.033437 0.0284 MDMin: 14 11:37:32 -519.033765 0.0100 MDMin: 15 11:37:33 -519.034163 0.0091 MDMin: 16 11:37:35 -519.034629 0.0086 MDMin: 17 11:37:36 -519.035143 0.0081 MDMin: 18 11:37:37 -519.035689 0.0075 MDMin: 19 11:37:38 -519.036246 0.0068 MDMin: 20 11:37:40 -519.036795 0.0061 MDMin: 21 11:37:40 -519.037306 0.0109 MDMin: 22 11:37:41 -519.037667 0.0285 MDMin: 23 11:37:42 -519.037711 0.0136 MDMin: 24 11:37:43 -519.037795 0.0049 MDMin: 25 11:37:44 -519.037895 0.0044 MDMin: 26 11:37:45 -519.038001 0.0042 MDMin: 27 11:37:46 -519.038131 0.0039 MDMin: 28 11:37:48 -519.038268 0.0036 MDMin: 29 11:37:49 -519.038401 0.0033 MDMin: 30 11:37:50 -519.038532 0.0033 MDMin: 31 11:37:51 -519.038662 0.0056 MDMin: 32 11:37:52 -519.038740 0.0130 MDMin: 33 11:37:52 -519.038763 0.0056 MDMin: 34 11:37:53 -519.038793 0.0023 MDMin: 35 11:37:54 -519.038823 0.0020 MDMin: 36 11:37:54 -519.038851 0.0019 MDMin: 37 11:37:55 -519.038884 0.0020 MDMin: 38 11:37:56 -519.038918 0.0023 MDMin: 39 11:37:58 -519.038951 0.0026 MDMin: 40 11:37:59 -519.038983 0.0030 MDMin: 41 11:38:01 -519.039007 0.0028 MDMin: 42 11:38:02 -519.039022 0.0015 MDMin: 43 11:38:03 -519.039032 0.0015 MDMin: 44 11:38:04 -519.039045 0.0016 MDMin: 45 11:38:05 -519.039057 0.0017 MDMin: 46 11:38:06 -519.039070 0.0019 MDMin: 47 11:38:07 -519.039083 0.0020 MDMin: 48 11:38:08 -519.039094 0.0020 MDMin: 49 11:38:09 -519.039104 0.0017 MDMin: 50 11:38:10 -519.039109 0.0014 MDMin: 51 11:38:11 -519.039116 0.0014 MDMin: 52 11:38:12 -519.039120 0.0014 MDMin: 53 11:38:13 -519.039128 0.0015 MDMin: 54 11:38:14 -519.039131 0.0016 MDMin: 55 11:38:16 -519.039139 0.0007 Optimization terminated successfully. Current function value: 519.035254 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5850588691847634 Migration Energy: 0.5796870570873125 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:38:18 -1016.281385 1.0512 MDMin: 1 11:38:19 -1016.366347 0.9185 MDMin: 2 11:38:20 -1016.544726 0.5956 MDMin: 3 11:38:21 -1016.682325 0.2489 MDMin: 4 11:38:23 -1016.744460 0.0848 MDMin: 5 11:38:24 -1016.769592 0.0491 MDMin: 6 11:38:24 -1016.780427 0.0389 MDMin: 7 11:38:25 -1016.784563 0.0457 MDMin: 8 11:38:27 -1016.786241 0.0196 MDMin: 9 11:38:28 -1016.787574 0.0147 MDMin: 10 11:38:29 -1016.788879 0.0127 MDMin: 11 11:38:30 -1016.790127 0.0164 MDMin: 12 11:38:31 -1016.791205 0.0262 MDMin: 13 11:38:32 -1016.791847 0.0288 MDMin: 14 11:38:34 -1016.792116 0.0090 MDMin: 15 11:38:35 -1016.792460 0.0082 MDMin: 16 11:38:36 -1016.792865 0.0077 MDMin: 17 11:38:37 -1016.793319 0.0072 MDMin: 18 11:38:38 -1016.793808 0.0067 MDMin: 19 11:38:39 -1016.794312 0.0063 MDMin: 20 11:38:40 -1016.794806 0.0060 MDMin: 21 11:38:41 -1016.795309 0.0103 MDMin: 22 11:38:42 -1016.795682 0.0203 MDMin: 23 11:38:43 -1016.795789 0.0047 MDMin: 24 11:38:44 -1016.795925 0.0044 MDMin: 25 11:38:46 -1016.796077 0.0042 MDMin: 26 11:38:47 -1016.796259 0.0040 MDMin: 27 11:38:48 -1016.796446 0.0038 MDMin: 28 11:38:49 -1016.796650 0.0036 MDMin: 29 11:38:50 -1016.796859 0.0035 MDMin: 30 11:38:51 -1016.797058 0.0049 MDMin: 31 11:38:53 -1016.797224 0.0091 MDMin: 32 11:38:53 -1016.797303 0.0050 MDMin: 33 11:38:55 -1016.797351 0.0027 MDMin: 34 11:38:56 -1016.797414 0.0026 MDMin: 35 11:38:57 -1016.797479 0.0025 MDMin: 36 11:38:58 -1016.797557 0.0024 MDMin: 37 11:38:59 -1016.797633 0.0024 MDMin: 38 11:39:00 -1016.797720 0.0029 MDMin: 39 11:39:02 -1016.797795 0.0034 MDMin: 40 11:39:03 -1016.797868 0.0047 MDMin: 41 11:39:04 -1016.797910 0.0043 MDMin: 42 11:39:05 -1016.797936 0.0021 MDMin: 43 11:39:07 -1016.797966 0.0017 MDMin: 44 11:39:08 -1016.797995 0.0017 MDMin: 45 11:39:09 -1016.798032 0.0016 MDMin: 46 11:39:10 -1016.798066 0.0016 MDMin: 47 11:39:11 -1016.798104 0.0023 MDMin: 48 11:39:12 -1016.798138 0.0033 MDMin: 49 11:39:14 -1016.798163 0.0031 MDMin: 50 11:39:15 -1016.798183 0.0015 MDMin: 51 11:39:17 -1016.798200 0.0015 MDMin: 52 11:39:18 -1016.798220 0.0016 MDMin: 53 11:39:19 -1016.798241 0.0018 MDMin: 54 11:39:20 -1016.798262 0.0021 MDMin: 55 11:39:22 -1016.798286 0.0024 MDMin: 56 11:39:23 -1016.798304 0.0026 MDMin: 57 11:39:24 -1016.798325 0.0024 MDMin: 58 11:39:26 -1016.798338 0.0025 MDMin: 59 11:39:27 -1016.798349 0.0021 MDMin: 60 11:39:28 -1016.798358 0.0014 MDMin: 61 11:39:30 -1016.798366 0.0014 MDMin: 62 11:39:31 -1016.798376 0.0015 MDMin: 63 11:39:32 -1016.798383 0.0016 MDMin: 64 11:39:33 -1016.798394 0.0016 MDMin: 65 11:39:33 -1016.798401 0.0017 MDMin: 66 11:39:34 -1016.798411 0.0008 Optimization terminated successfully. Current function value: 1016.794504 Iterations: 15 Function evaluations: 30 Formation Energy: 0.584251912174409 Migration Energy: 0.5812437221542268 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:39:40 -1758.836618 1.0571 MDMin: 1 11:39:41 -1758.922504 0.9230 MDMin: 2 11:39:43 -1759.102539 0.5973 MDMin: 3 11:39:45 -1759.240991 0.2484 MDMin: 4 11:39:46 -1759.303500 0.0853 MDMin: 5 11:39:48 -1759.328919 0.0496 MDMin: 6 11:39:48 -1759.339981 0.0390 MDMin: 7 11:39:50 -1759.344251 0.0459 MDMin: 8 11:39:51 -1759.345993 0.0201 MDMin: 9 11:39:51 -1759.347358 0.0146 MDMin: 10 11:39:53 -1759.348680 0.0130 MDMin: 11 11:39:55 -1759.349924 0.0178 MDMin: 12 11:39:58 -1759.350958 0.0285 MDMin: 13 11:40:00 -1759.351512 0.0255 MDMin: 14 11:40:01 -1759.351765 0.0090 MDMin: 15 11:40:03 -1759.352089 0.0082 MDMin: 16 11:40:04 -1759.352470 0.0076 MDMin: 17 11:40:05 -1759.352893 0.0071 MDMin: 18 11:40:07 -1759.353344 0.0065 MDMin: 19 11:40:08 -1759.353781 0.0061 MDMin: 20 11:40:08 -1759.354255 0.0059 MDMin: 21 11:40:10 -1759.354696 0.0106 MDMin: 22 11:40:11 -1759.354993 0.0193 MDMin: 23 11:40:12 -1759.355074 0.0047 MDMin: 24 11:40:12 -1759.355195 0.0042 MDMin: 25 11:40:14 -1759.355336 0.0039 MDMin: 26 11:40:16 -1759.355490 0.0037 MDMin: 27 11:40:17 -1759.355661 0.0035 MDMin: 28 11:40:18 -1759.355847 0.0033 MDMin: 29 11:40:19 -1759.356034 0.0035 MDMin: 30 11:40:20 -1759.356228 0.0045 MDMin: 31 11:40:22 -1759.356393 0.0080 MDMin: 32 11:40:23 -1759.356494 0.0073 MDMin: 33 11:40:24 -1759.356536 0.0024 MDMin: 34 11:40:25 -1759.356593 0.0023 MDMin: 35 11:40:26 -1759.356659 0.0022 MDMin: 36 11:40:27 -1759.356737 0.0021 MDMin: 37 11:40:28 -1759.356820 0.0022 MDMin: 38 11:40:29 -1759.356914 0.0025 MDMin: 39 11:40:30 -1759.357006 0.0030 MDMin: 40 11:40:31 -1759.357106 0.0037 MDMin: 41 11:40:32 -1759.357185 0.0066 MDMin: 42 11:40:33 -1759.357239 0.0056 MDMin: 43 11:40:35 -1759.357268 0.0016 MDMin: 44 11:40:36 -1759.357299 0.0016 MDMin: 45 11:40:37 -1759.357337 0.0015 MDMin: 46 11:40:38 -1759.357381 0.0018 MDMin: 47 11:40:40 -1759.357426 0.0020 MDMin: 48 11:40:40 -1759.357480 0.0023 MDMin: 49 11:40:41 -1759.357529 0.0027 MDMin: 50 11:40:42 -1759.357584 0.0029 MDMin: 51 11:40:43 -1759.357626 0.0044 MDMin: 52 11:40:44 -1759.357653 0.0035 MDMin: 53 11:40:45 -1759.357673 0.0016 MDMin: 54 11:40:46 -1759.357693 0.0014 MDMin: 55 11:40:47 -1759.357718 0.0011 MDMin: 56 11:40:48 -1759.357742 0.0015 MDMin: 57 11:40:50 -1759.357771 0.0018 MDMin: 58 11:40:51 -1759.357801 0.0022 MDMin: 59 11:40:52 -1759.357829 0.0023 MDMin: 60 11:40:53 -1759.357855 0.0027 MDMin: 61 11:40:54 -1759.357872 0.0018 MDMin: 62 11:40:55 -1759.357890 0.0010 MDMin: 63 11:40:55 -1759.357904 0.0015 MDMin: 64 11:40:56 -1759.357923 0.0016 MDMin: 65 11:40:57 -1759.357941 0.0019 MDMin: 66 11:40:57 -1759.357960 0.0021 MDMin: 67 11:40:57 -1759.357979 0.0021 MDMin: 68 11:40:58 -1759.357993 0.0020 MDMin: 69 11:40:58 -1759.358006 0.0016 MDMin: 70 11:40:59 -1759.358015 0.0014 MDMin: 71 11:41:00 -1759.358027 0.0014 MDMin: 72 11:41:01 -1759.358037 0.0016 MDMin: 73 11:41:02 -1759.358049 0.0017 MDMin: 74 11:41:02 -1759.358061 0.0018 MDMin: 75 11:41:03 -1759.358072 0.0019 MDMin: 76 11:41:04 -1759.358085 0.0020 MDMin: 77 11:41:05 -1759.358094 0.0019 MDMin: 78 11:41:06 -1759.358105 0.0012 MDMin: 79 11:41:07 -1759.358111 0.0014 MDMin: 80 11:41:08 -1759.358119 0.0015 MDMin: 81 11:41:09 -1759.358125 0.0015 MDMin: 82 11:41:10 -1759.358132 0.0014 MDMin: 83 11:41:10 -1759.358138 0.0014 MDMin: 84 11:41:12 -1759.358143 0.0014 MDMin: 85 11:41:13 -1759.358149 0.0015 MDMin: 86 11:41:14 -1759.358154 0.0015 MDMin: 87 11:41:15 -1759.358161 0.0016 MDMin: 88 11:41:16 -1759.358165 0.0016 MDMin: 89 11:41:17 -1759.358172 0.0006 Optimization terminated successfully. Current function value: 1759.354237 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5839359227088607 Migration Energy: 0.5818269248220531 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5796870570873125, 0.5850588691847634] [5, 0.5812437221542268, 0.584251912174409] [6, 0.5818269248220531, 0.5839359227088607] [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: [0.5796870570873125, 0.5812437221542268] Fitting Results: (array([ 0.58287694, -0.2041528 ]), 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: [0.5812437221542268, 0.5818269248220531] Fitting Results: (array([ 0.58262803, -0.17303815]), 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: [0.5796870570873125, 0.5812437221542268, 0.5818269248220531] Fitting Results: (array([ 0.58276747, -0.19624041]), array([3.35816272e-09]), 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: [0.5850588691847634, 0.584251912174409] Fitting Results: (array([0.58340527, 0.10583043]), 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: [0.584251912174409, 0.5839359227088607] Fitting Results: (array([0.58350187, 0.09375512]), 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: [0.5850588691847634, 0.584251912174409, 0.5839359227088607] Fitting Results: (array([0.58344776, 0.1027597 ]), array([5.05788343e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5826280273877488, 0.00013944063539395035] Vacancy Formation Energy: [0.5835018712451958, 5.4115651655139985e-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" 0.5826280273877488 "source-unit" "eV" "source-std-uncert-value" 0.00013944063539395035 } "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" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } } { "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" 0.5835018712451958 "source-unit" "eV" "source-std-uncert-value" 5.4115651655139985e-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" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.160000000283297 "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" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } } ]