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: Au EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [4.080053472518922] 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 16:14:54 -999.914555 1.651272 MDMin: 1 16:14:55 -1000.109481 1.253517 MDMin: 2 16:14:56 -1000.390846 0.423481 MDMin: 3 16:14:57 -1000.494489 0.132149 MDMin: 4 16:14:58 -1000.521740 0.133997 MDMin: 5 16:14:59 -1000.533405 0.054721 MDMin: 6 16:15:00 -1000.541183 0.056028 MDMin: 7 16:15:01 -1000.547323 0.038321 MDMin: 8 16:15:02 -1000.551694 0.057160 MDMin: 9 16:15:02 -1000.554408 0.046297 MDMin: 10 16:15:03 -1000.556124 0.027643 MDMin: 11 16:15:04 -1000.557634 0.030111 MDMin: 12 16:15:05 -1000.559187 0.031345 MDMin: 13 16:15:05 -1000.560548 0.046563 MDMin: 14 16:15:06 -1000.561363 0.041973 MDMin: 15 16:15:07 -1000.561879 0.017522 MDMin: 16 16:15:07 -1000.562507 0.014773 MDMin: 17 16:15:07 -1000.563261 0.017453 MDMin: 18 16:15:08 -1000.564047 0.024252 MDMin: 19 16:15:09 -1000.564650 0.035694 MDMin: 20 16:15:09 -1000.564938 0.012518 MDMin: 21 16:15:10 -1000.565264 0.011041 MDMin: 22 16:15:11 -1000.565675 0.010869 MDMin: 23 16:15:12 -1000.566140 0.012719 MDMin: 24 16:15:13 -1000.566580 0.021405 MDMin: 25 16:15:14 -1000.566830 0.020203 MDMin: 26 16:15:14 -1000.566951 0.008427 MDMin: 27 16:15:15 -1000.567134 0.007858 MDMin: 28 16:15:15 -1000.567370 0.007463 MDMin: 29 16:15:15 -1000.567643 0.006776 MDMin: 30 16:15:16 -1000.567935 0.006477 MDMin: 31 16:15:16 -1000.568218 0.008087 MDMin: 32 16:15:17 -1000.568370 0.019296 MDMin: 33 16:15:18 -1000.568382 0.014423 MDMin: 34 16:15:19 -1000.568421 0.004610 MDMin: 35 16:15:19 -1000.568485 0.004318 MDMin: 36 16:15:21 -1000.568564 0.004168 MDMin: 37 16:15:21 -1000.568652 0.003931 MDMin: 38 16:15:22 -1000.568737 0.006449 MDMin: 39 16:15:22 -1000.568783 0.007499 MDMin: 40 16:15:23 -1000.568795 0.003500 MDMin: 41 16:15:23 -1000.568818 0.003051 MDMin: 42 16:15:24 -1000.568844 0.002749 MDMin: 43 16:15:24 -1000.568881 0.002736 MDMin: 44 16:15:24 -1000.568918 0.002847 MDMin: 45 16:15:25 -1000.568946 0.004592 MDMin: 46 16:15:25 -1000.568959 0.002118 MDMin: 47 16:15:26 -1000.568973 0.002028 MDMin: 48 16:15:26 -1000.568988 0.001835 MDMin: 49 16:15:26 -1000.569004 0.002015 MDMin: 50 16:15:27 -1000.569025 0.001775 MDMin: 51 16:15:27 -1000.569040 0.002526 MDMin: 52 16:15:28 -1000.569046 0.001384 MDMin: 53 16:15:28 -1000.569053 0.001502 MDMin: 54 16:15:28 -1000.569061 0.001472 MDMin: 55 16:15:29 -1000.569070 0.001799 MDMin: 56 16:15:29 -1000.569080 0.002270 MDMin: 57 16:15:30 -1000.569085 0.001854 MDMin: 58 16:15:30 -1000.569088 0.001069 MDMin: 59 16:15:31 -1000.569092 0.001422 MDMin: 60 16:15:31 -1000.569096 0.001585 MDMin: 61 16:15:32 -1000.569103 0.001057 MDMin: 62 16:15:32 -1000.569109 0.001240 MDMin: 63 16:15:33 -1000.569114 0.001387 MDMin: 64 16:15:33 -1000.569116 0.000812 Optimization terminated successfully. Current function value: 1000.565547 Iterations: 15 Function evaluations: 30 Formation Energy: 0.999525308196894 Migration Energy: 0.5862195339767595 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:15:39 -1958.832191 1.660920 MDMin: 1 16:15:40 -1959.029255 1.258941 MDMin: 2 16:15:41 -1959.312581 0.422519 MDMin: 3 16:15:42 -1959.416590 0.132318 MDMin: 4 16:15:43 -1959.443952 0.134596 MDMin: 5 16:15:44 -1959.455633 0.054879 MDMin: 6 16:15:45 -1959.463372 0.056444 MDMin: 7 16:15:46 -1959.469358 0.038855 MDMin: 8 16:15:47 -1959.473434 0.058663 MDMin: 9 16:15:47 -1959.475877 0.043846 MDMin: 10 16:15:48 -1959.477392 0.026111 MDMin: 11 16:15:48 -1959.478789 0.028510 MDMin: 12 16:15:49 -1959.480233 0.030497 MDMin: 13 16:15:50 -1959.481493 0.045808 MDMin: 14 16:15:50 -1959.482231 0.039642 MDMin: 15 16:15:50 -1959.482713 0.016533 MDMin: 16 16:15:51 -1959.483313 0.013857 MDMin: 17 16:15:51 -1959.484043 0.016700 MDMin: 18 16:15:52 -1959.484820 0.023476 MDMin: 19 16:15:53 -1959.485442 0.036253 MDMin: 20 16:15:53 -1959.485756 0.014864 MDMin: 21 16:15:54 -1959.486089 0.010533 MDMin: 22 16:15:54 -1959.486513 0.010524 MDMin: 23 16:15:55 -1959.487008 0.013182 MDMin: 24 16:15:55 -1959.487502 0.021657 MDMin: 25 16:15:55 -1959.487839 0.025367 MDMin: 26 16:15:56 -1959.488005 0.008852 MDMin: 27 16:15:56 -1959.488231 0.008017 MDMin: 28 16:15:57 -1959.488523 0.008022 MDMin: 29 16:15:57 -1959.488866 0.007621 MDMin: 30 16:15:58 -1959.489226 0.013935 MDMin: 31 16:15:58 -1959.489489 0.023319 MDMin: 32 16:15:59 -1959.489566 0.006254 MDMin: 33 16:15:59 -1959.489699 0.006227 MDMin: 34 16:16:00 -1959.489870 0.005773 MDMin: 35 16:16:00 -1959.490057 0.005963 MDMin: 36 16:16:01 -1959.490272 0.008855 MDMin: 37 16:16:01 -1959.490438 0.019276 MDMin: 38 16:16:02 -1959.490485 0.004859 MDMin: 39 16:16:02 -1959.490563 0.004502 MDMin: 40 16:16:03 -1959.490663 0.004452 MDMin: 41 16:16:03 -1959.490781 0.004079 MDMin: 42 16:16:03 -1959.490899 0.004867 MDMin: 43 16:16:04 -1959.491020 0.012147 MDMin: 44 16:16:04 -1959.491066 0.007707 MDMin: 45 16:16:05 -1959.491085 0.003644 MDMin: 46 16:16:05 -1959.491121 0.003238 MDMin: 47 16:16:06 -1959.491169 0.003264 MDMin: 48 16:16:06 -1959.491227 0.002973 MDMin: 49 16:16:07 -1959.491284 0.004136 MDMin: 50 16:16:07 -1959.491341 0.009451 MDMin: 51 16:16:08 -1959.491362 0.003077 MDMin: 52 16:16:08 -1959.491382 0.002497 MDMin: 53 16:16:09 -1959.491408 0.002499 MDMin: 54 16:16:09 -1959.491440 0.002315 MDMin: 55 16:16:10 -1959.491473 0.002390 MDMin: 56 16:16:10 -1959.491511 0.003967 MDMin: 57 16:16:11 -1959.491533 0.004845 MDMin: 58 16:16:11 -1959.491541 0.001989 MDMin: 59 16:16:12 -1959.491555 0.001849 MDMin: 60 16:16:12 -1959.491572 0.001837 MDMin: 61 16:16:13 -1959.491594 0.001719 MDMin: 62 16:16:13 -1959.491615 0.002328 MDMin: 63 16:16:14 -1959.491632 0.003775 MDMin: 64 16:16:14 -1959.491640 0.001550 MDMin: 65 16:16:15 -1959.491649 0.001410 MDMin: 66 16:16:15 -1959.491660 0.001429 MDMin: 67 16:16:15 -1959.491671 0.001870 MDMin: 68 16:16:16 -1959.491684 0.003039 MDMin: 69 16:16:16 -1959.491692 0.003550 MDMin: 70 16:16:17 -1959.491696 0.001175 MDMin: 71 16:16:17 -1959.491701 0.001429 MDMin: 72 16:16:18 -1959.491708 0.001492 MDMin: 73 16:16:18 -1959.491717 0.001101 MDMin: 74 16:16:19 -1959.491725 0.001214 MDMin: 75 16:16:20 -1959.491734 0.002842 MDMin: 76 16:16:20 -1959.491739 0.002525 MDMin: 77 16:16:20 -1959.491741 0.000960 Optimization terminated successfully. Current function value: 1959.488143 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9968386209884557 Migration Energy: 0.5875466846034669 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:16:27 -3389.353414 1.663617 MDMin: 1 16:16:27 -3389.551090 1.260414 MDMin: 2 16:16:28 -3389.834976 0.422171 MDMin: 3 16:16:28 -3389.939037 0.132085 MDMin: 4 16:16:29 -3389.966336 0.134656 MDMin: 5 16:16:29 -3389.977982 0.054688 MDMin: 6 16:16:30 -3389.985729 0.056318 MDMin: 7 16:16:30 -3389.991737 0.039047 MDMin: 8 16:16:31 -3389.995807 0.059258 MDMin: 9 16:16:31 -3389.998217 0.043856 MDMin: 10 16:16:32 -3389.999684 0.025939 MDMin: 11 16:16:32 -3390.001042 0.027968 MDMin: 12 16:16:33 -3390.002445 0.030193 MDMin: 13 16:16:33 -3390.003655 0.045624 MDMin: 14 16:16:34 -3390.004338 0.038436 MDMin: 15 16:16:34 -3390.004783 0.015736 MDMin: 16 16:16:35 -3390.005346 0.013469 MDMin: 17 16:16:35 -3390.006032 0.015848 MDMin: 18 16:16:36 -3390.006762 0.022631 MDMin: 19 16:16:36 -3390.007343 0.035987 MDMin: 20 16:16:37 -3390.007624 0.013562 MDMin: 21 16:16:37 -3390.007930 0.009941 MDMin: 22 16:16:38 -3390.008324 0.009901 MDMin: 23 16:16:38 -3390.008785 0.012231 MDMin: 24 16:16:39 -3390.009251 0.020423 MDMin: 25 16:16:39 -3390.009573 0.024815 MDMin: 26 16:16:40 -3390.009726 0.008185 MDMin: 27 16:16:40 -3390.009938 0.007410 MDMin: 28 16:16:41 -3390.010216 0.007386 MDMin: 29 16:16:41 -3390.010545 0.006818 MDMin: 30 16:16:42 -3390.010900 0.011977 MDMin: 31 16:16:42 -3390.011186 0.022388 MDMin: 32 16:16:43 -3390.011279 0.006031 MDMin: 33 16:16:43 -3390.011407 0.005544 MDMin: 34 16:16:44 -3390.011578 0.005491 MDMin: 35 16:16:44 -3390.011783 0.005097 MDMin: 36 16:16:45 -3390.011999 0.006187 MDMin: 37 16:16:45 -3390.012219 0.013472 MDMin: 38 16:16:46 -3390.012320 0.011350 MDMin: 39 16:16:46 -3390.012362 0.004610 MDMin: 40 16:16:47 -3390.012438 0.004146 MDMin: 41 16:16:48 -3390.012539 0.004165 MDMin: 42 16:16:48 -3390.012663 0.003867 MDMin: 43 16:16:49 -3390.012799 0.005049 MDMin: 44 16:16:49 -3390.012920 0.010105 MDMin: 45 16:16:50 -3390.012981 0.007213 MDMin: 46 16:16:50 -3390.013015 0.003298 MDMin: 47 16:16:51 -3390.013069 0.003201 MDMin: 48 16:16:51 -3390.013139 0.003105 MDMin: 49 16:16:52 -3390.013223 0.002958 MDMin: 50 16:16:52 -3390.013314 0.002834 MDMin: 51 16:16:53 -3390.013419 0.004102 MDMin: 52 16:16:53 -3390.013502 0.013982 MDMin: 53 16:16:54 -3390.013537 0.003813 MDMin: 54 16:16:54 -3390.013557 0.002426 MDMin: 55 16:16:55 -3390.013587 0.002319 MDMin: 56 16:16:55 -3390.013624 0.002291 MDMin: 57 16:16:56 -3390.013672 0.002192 MDMin: 58 16:16:56 -3390.013723 0.002238 MDMin: 59 16:16:57 -3390.013772 0.004104 MDMin: 60 16:16:57 -3390.013802 0.004855 MDMin: 61 16:16:58 -3390.013810 0.002195 MDMin: 62 16:16:58 -3390.013827 0.001880 MDMin: 63 16:16:59 -3390.013848 0.001847 MDMin: 64 16:17:00 -3390.013872 0.001785 MDMin: 65 16:17:00 -3390.013901 0.003305 MDMin: 66 16:17:01 -3390.013925 0.006089 MDMin: 67 16:17:01 -3390.013935 0.001944 MDMin: 68 16:17:02 -3390.013946 0.001571 MDMin: 69 16:17:02 -3390.013961 0.001537 MDMin: 70 16:17:03 -3390.013978 0.001684 MDMin: 71 16:17:03 -3390.013998 0.002829 MDMin: 72 16:17:04 -3390.014014 0.004428 MDMin: 73 16:17:04 -3390.014022 0.001493 MDMin: 74 16:17:05 -3390.014031 0.001386 MDMin: 75 16:17:05 -3390.014042 0.001348 MDMin: 76 16:17:06 -3390.014056 0.001695 MDMin: 77 16:17:06 -3390.014072 0.002101 MDMin: 78 16:17:07 -3390.014083 0.003202 MDMin: 79 16:17:07 -3390.014090 0.001275 MDMin: 80 16:17:08 -3390.014097 0.001228 MDMin: 81 16:17:08 -3390.014105 0.001309 MDMin: 82 16:17:09 -3390.014115 0.001668 MDMin: 83 16:17:10 -3390.014127 0.001402 MDMin: 84 16:17:10 -3390.014136 0.002013 MDMin: 85 16:17:11 -3390.014141 0.001247 MDMin: 86 16:17:11 -3390.014146 0.001072 MDMin: 87 16:17:12 -3390.014152 0.001283 MDMin: 88 16:17:12 -3390.014159 0.001599 MDMin: 89 16:17:13 -3390.014167 0.001044 MDMin: 90 16:17:13 -3390.014175 0.001962 MDMin: 91 16:17:14 -3390.014179 0.002088 MDMin: 92 16:17:14 -3390.014183 0.000880 Optimization terminated successfully. Current function value: 3390.010567 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9956466957028169 Migration Energy: 0.5881590448871066 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5862195339767595, 0.999525308196894] [5, 0.5875466846034669, 0.9968386209884557] [6, 0.5881590448871066, 0.9956466957028169] [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: [0.5862195339767595, 0.5875466846034669] Fitting Results: (array([ 0.5889391 , -0.17405254]), 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: [0.5875466846034669, 0.5881590448871066] Fitting Results: (array([ 0.5890002 , -0.18168931]), 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: [0.5862195339767595, 0.5875466846034669, 0.5881590448871066] Fitting Results: (array([ 0.58896597, -0.17599456]), array([2.02298182e-10]), 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: [0.999525308196894, 0.9968386209884557] Fitting Results: (array([0.9940198 , 0.35235242]), 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: [0.9968386209884557, 0.9956466957028169] Fitting Results: (array([0.99400944, 0.35364816]), 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: [0.999525308196894, 0.9968386209884557, 0.9956466957028169] Fitting Results: (array([0.99401524, 0.35268193]), array([5.823827e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5890001991228755, 3.422429214494649e-05] Vacancy Formation Energy: [0.9940094356950716, 5.806878210612432e-06] 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" 0.5890001991228755 "source-unit" "eV" "source-std-uncert-value" 3.422429214494649e-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" [ "fcc" ] } "host-a" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053472518922 "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" [ "Au" ] } } { "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" 0.9940094356950716 "source-unit" "eV" "source-std-uncert-value" 5.806878210612432e-06 } "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" 4.080053472518922 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053472518922 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.720020265764473 "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" 4.080053472518922 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053472518922 "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" [ "Au" ] } } ]