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: Pd EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pd__MO_993644691224_001 fcc [3.890355840325356] 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 13:05:50 -993.745448 2.353118 MDMin: 1 13:05:50 -994.123445 1.562574 MDMin: 2 13:05:51 -994.506345 0.316337 MDMin: 3 13:05:51 -994.599135 0.278315 MDMin: 4 13:05:52 -994.625329 0.165804 MDMin: 5 13:05:52 -994.641128 0.074509 MDMin: 6 13:05:53 -994.650660 0.056326 MDMin: 7 13:05:53 -994.659690 0.049986 MDMin: 8 13:05:54 -994.664792 0.120297 MDMin: 9 13:05:54 -994.668246 0.060088 MDMin: 10 13:05:55 -994.669514 0.026748 MDMin: 11 13:05:55 -994.671237 0.029468 MDMin: 12 13:05:56 -994.673261 0.048315 MDMin: 13 13:05:56 -994.674766 0.090965 MDMin: 14 13:05:56 -994.675179 0.018940 MDMin: 15 13:05:57 -994.675931 0.017685 MDMin: 16 13:05:57 -994.676897 0.023043 MDMin: 17 13:05:58 -994.677803 0.037710 MDMin: 18 13:05:58 -994.678181 0.023567 MDMin: 19 13:05:58 -994.678413 0.013662 MDMin: 20 13:05:58 -994.678819 0.013193 MDMin: 21 13:05:58 -994.679348 0.012499 MDMin: 22 13:05:59 -994.679898 0.022862 MDMin: 23 13:05:59 -994.680166 0.026633 MDMin: 24 13:05:59 -994.680227 0.012175 MDMin: 25 13:05:59 -994.680407 0.010544 MDMin: 26 13:06:00 -994.680591 0.010999 MDMin: 27 13:06:00 -994.680761 0.011327 MDMin: 28 13:06:00 -994.680899 0.012244 MDMin: 29 13:06:01 -994.681004 0.010657 MDMin: 30 13:06:01 -994.681106 0.008088 MDMin: 31 13:06:01 -994.681208 0.011484 MDMin: 32 13:06:01 -994.681299 0.010639 MDMin: 33 13:06:01 -994.681363 0.008511 MDMin: 34 13:06:02 -994.681423 0.005855 MDMin: 35 13:06:02 -994.681488 0.006796 MDMin: 36 13:06:02 -994.681550 0.007059 MDMin: 37 13:06:02 -994.681597 0.006774 MDMin: 38 13:06:02 -994.681633 0.004769 MDMin: 39 13:06:03 -994.681673 0.004428 MDMin: 40 13:06:03 -994.681717 0.005225 MDMin: 41 13:06:04 -994.681753 0.005537 MDMin: 42 13:06:04 -994.681775 0.004001 MDMin: 43 13:06:04 -994.681799 0.003300 MDMin: 44 13:06:04 -994.681827 0.003409 MDMin: 45 13:06:05 -994.681855 0.004212 MDMin: 46 13:06:05 -994.681875 0.004123 MDMin: 47 13:06:05 -994.681888 0.002503 MDMin: 48 13:06:06 -994.681905 0.002537 MDMin: 49 13:06:06 -994.681926 0.002596 MDMin: 50 13:06:06 -994.681945 0.003836 MDMin: 51 13:06:06 -994.681955 0.002135 MDMin: 52 13:06:06 -994.681964 0.001917 MDMin: 53 13:06:06 -994.681976 0.002372 MDMin: 54 13:06:07 -994.681988 0.002854 MDMin: 55 13:06:07 -994.682001 0.002503 MDMin: 56 13:06:07 -994.682007 0.001445 MDMin: 57 13:06:07 -994.682013 0.002195 MDMin: 58 13:06:07 -994.682023 0.002597 MDMin: 59 13:06:07 -994.682032 0.003349 MDMin: 60 13:06:08 -994.682040 0.001380 MDMin: 61 13:06:08 -994.682045 0.001897 MDMin: 62 13:06:08 -994.682049 0.002127 MDMin: 63 13:06:08 -994.682057 0.001049 MDMin: 64 13:06:08 -994.682064 0.001143 MDMin: 65 13:06:09 -994.682068 0.002281 MDMin: 66 13:06:09 -994.682071 0.001388 MDMin: 67 13:06:09 -994.682075 0.000771 Optimization terminated successfully. Current function value: 994.676578 Iterations: 15 Function evaluations: 30 Formation Energy: 1.554089069271754 Migration Energy: 0.8182209740009512 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:06:10 -1947.782304 2.356939 MDMin: 1 13:06:10 -1948.161436 1.563528 MDMin: 2 13:06:10 -1948.544362 0.316889 MDMin: 3 13:06:11 -1948.636735 0.280604 MDMin: 4 13:06:11 -1948.663278 0.165379 MDMin: 5 13:06:11 -1948.679103 0.076214 MDMin: 6 13:06:11 -1948.688581 0.056734 MDMin: 7 13:06:11 -1948.697332 0.051823 MDMin: 8 13:06:11 -1948.701734 0.121358 MDMin: 9 13:06:12 -1948.705289 0.043438 MDMin: 10 13:06:12 -1948.706811 0.031412 MDMin: 11 13:06:12 -1948.708632 0.041121 MDMin: 12 13:06:12 -1948.710363 0.070425 MDMin: 13 13:06:12 -1948.711273 0.060198 MDMin: 14 13:06:13 -1948.711769 0.018602 MDMin: 15 13:06:13 -1948.712583 0.017773 MDMin: 16 13:06:13 -1948.713683 0.029166 MDMin: 17 13:06:13 -1948.714717 0.053484 MDMin: 18 13:06:13 -1948.715132 0.030518 MDMin: 19 13:06:13 -1948.715453 0.014638 MDMin: 20 13:06:13 -1948.715975 0.014282 MDMin: 21 13:06:13 -1948.716658 0.018340 MDMin: 22 13:06:13 -1948.717346 0.036556 MDMin: 23 13:06:14 -1948.717649 0.028188 MDMin: 24 13:06:14 -1948.717788 0.011118 MDMin: 25 13:06:14 -1948.718098 0.010874 MDMin: 26 13:06:14 -1948.718530 0.010056 MDMin: 27 13:06:14 -1948.719024 0.016714 MDMin: 28 13:06:14 -1948.719367 0.041527 MDMin: 29 13:06:14 -1948.719429 0.015349 MDMin: 30 13:06:15 -1948.719617 0.014561 MDMin: 31 13:06:15 -1948.719756 0.012214 MDMin: 32 13:06:15 -1948.719891 0.009286 MDMin: 33 13:06:15 -1948.720034 0.009357 MDMin: 34 13:06:15 -1948.720171 0.011480 MDMin: 35 13:06:15 -1948.720284 0.010295 MDMin: 36 13:06:15 -1948.720375 0.007897 MDMin: 37 13:06:16 -1948.720467 0.006844 MDMin: 38 13:06:16 -1948.720565 0.008008 MDMin: 39 13:06:16 -1948.720659 0.008477 MDMin: 40 13:06:16 -1948.720733 0.007900 MDMin: 41 13:06:16 -1948.720799 0.005432 MDMin: 42 13:06:16 -1948.720874 0.005819 MDMin: 43 13:06:16 -1948.720943 0.006045 MDMin: 44 13:06:16 -1948.721003 0.007931 MDMin: 45 13:06:17 -1948.721055 0.004758 MDMin: 46 13:06:17 -1948.721110 0.004748 MDMin: 47 13:06:17 -1948.721167 0.004216 MDMin: 48 13:06:17 -1948.721219 0.006063 MDMin: 49 13:06:17 -1948.721258 0.005432 MDMin: 50 13:06:17 -1948.721285 0.003959 MDMin: 51 13:06:17 -1948.721323 0.003294 MDMin: 52 13:06:18 -1948.721358 0.003806 MDMin: 53 13:06:18 -1948.721401 0.004962 MDMin: 54 13:06:18 -1948.721424 0.004216 MDMin: 55 13:06:18 -1948.721440 0.002735 MDMin: 56 13:06:18 -1948.721458 0.002931 MDMin: 57 13:06:18 -1948.721481 0.002802 MDMin: 58 13:06:18 -1948.721510 0.004821 MDMin: 59 13:06:18 -1948.721527 0.002723 MDMin: 60 13:06:19 -1948.721543 0.002369 MDMin: 61 13:06:19 -1948.721561 0.002229 MDMin: 62 13:06:19 -1948.721581 0.003002 MDMin: 63 13:06:19 -1948.721604 0.003811 MDMin: 64 13:06:19 -1948.721615 0.002109 MDMin: 65 13:06:19 -1948.721623 0.001958 MDMin: 66 13:06:19 -1948.721634 0.002430 MDMin: 67 13:06:19 -1948.721649 0.003246 MDMin: 68 13:06:20 -1948.721658 0.003623 MDMin: 69 13:06:20 -1948.721666 0.001399 MDMin: 70 13:06:20 -1948.721674 0.001433 MDMin: 71 13:06:20 -1948.721685 0.001658 MDMin: 72 13:06:20 -1948.721695 0.002739 MDMin: 73 13:06:20 -1948.721700 0.002500 MDMin: 74 13:06:20 -1948.721704 0.001135 MDMin: 75 13:06:20 -1948.721707 0.001206 MDMin: 76 13:06:21 -1948.721714 0.001279 MDMin: 77 13:06:21 -1948.721721 0.002643 MDMin: 78 13:06:21 -1948.721724 0.001152 MDMin: 79 13:06:21 -1948.721727 0.001034 MDMin: 80 13:06:21 -1948.721732 0.000885 Optimization terminated successfully. Current function value: 1948.716194 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5533238100310882 Migration Energy: 0.8183060532981017 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:06:22 -3371.019370 2.357119 MDMin: 1 13:06:22 -3371.398581 1.563173 MDMin: 2 13:06:22 -3371.781310 0.316854 MDMin: 3 13:06:22 -3371.873494 0.281261 MDMin: 4 13:06:23 -3371.900139 0.165129 MDMin: 5 13:06:23 -3371.916031 0.076446 MDMin: 6 13:06:23 -3371.925527 0.056763 MDMin: 7 13:06:23 -3371.934319 0.052329 MDMin: 8 13:06:23 -3371.938424 0.121456 MDMin: 9 13:06:23 -3371.941967 0.042047 MDMin: 10 13:06:23 -3371.943414 0.031566 MDMin: 11 13:06:23 -3371.945214 0.042293 MDMin: 12 13:06:24 -3371.946937 0.071374 MDMin: 13 13:06:24 -3371.947775 0.054477 MDMin: 14 13:06:24 -3371.948276 0.018917 MDMin: 15 13:06:24 -3371.949052 0.018048 MDMin: 16 13:06:24 -3371.950094 0.031098 MDMin: 17 13:06:24 -3371.951041 0.052421 MDMin: 18 13:06:24 -3371.951425 0.023579 MDMin: 19 13:06:24 -3371.951821 0.014499 MDMin: 20 13:06:25 -3371.952377 0.014268 MDMin: 21 13:06:25 -3371.953074 0.028454 MDMin: 22 13:06:25 -3371.953582 0.037516 MDMin: 23 13:06:25 -3371.953796 0.011545 MDMin: 24 13:06:25 -3371.954142 0.011755 MDMin: 25 13:06:25 -3371.954595 0.012169 MDMin: 26 13:06:25 -3371.955080 0.021115 MDMin: 27 13:06:25 -3371.955395 0.027821 MDMin: 28 13:06:26 -3371.955506 0.009039 MDMin: 29 13:06:26 -3371.955729 0.009196 MDMin: 30 13:06:26 -3371.956052 0.009368 MDMin: 31 13:06:26 -3371.956402 0.018357 MDMin: 32 13:06:26 -3371.956585 0.019425 MDMin: 33 13:06:26 -3371.956650 0.007226 MDMin: 34 13:06:26 -3371.956809 0.007554 MDMin: 35 13:06:27 -3371.957021 0.007765 MDMin: 36 13:06:27 -3371.957233 0.014706 MDMin: 37 13:06:27 -3371.957352 0.011246 MDMin: 38 13:06:27 -3371.957416 0.005994 MDMin: 39 13:06:27 -3371.957527 0.005667 MDMin: 40 13:06:27 -3371.957680 0.005518 MDMin: 41 13:06:27 -3371.957870 0.005000 MDMin: 42 13:06:27 -3371.958086 0.008045 MDMin: 43 13:06:28 -3371.958165 0.011558 MDMin: 44 13:06:28 -3371.958187 0.005564 MDMin: 45 13:06:28 -3371.958242 0.004995 MDMin: 46 13:06:28 -3371.958297 0.004161 MDMin: 47 13:06:28 -3371.958365 0.004458 MDMin: 48 13:06:28 -3371.958434 0.004093 MDMin: 49 13:06:28 -3371.958498 0.004872 MDMin: 50 13:06:28 -3371.958535 0.003642 MDMin: 51 13:06:29 -3371.958579 0.003746 MDMin: 52 13:06:29 -3371.958630 0.003418 MDMin: 53 13:06:29 -3371.958684 0.004055 MDMin: 54 13:06:29 -3371.958726 0.003289 MDMin: 55 13:06:29 -3371.958747 0.003226 MDMin: 56 13:06:29 -3371.958781 0.002964 MDMin: 57 13:06:29 -3371.958831 0.003141 MDMin: 58 13:06:29 -3371.958876 0.002955 MDMin: 59 13:06:29 -3371.958906 0.003115 MDMin: 60 13:06:30 -3371.958927 0.002586 MDMin: 61 13:06:30 -3371.958962 0.002582 MDMin: 62 13:06:30 -3371.958998 0.002967 MDMin: 63 13:06:30 -3371.959026 0.003783 MDMin: 64 13:06:30 -3371.959044 0.002364 MDMin: 65 13:06:30 -3371.959058 0.002216 MDMin: 66 13:06:30 -3371.959079 0.002121 MDMin: 67 13:06:30 -3371.959100 0.002219 MDMin: 68 13:06:31 -3371.959130 0.003142 MDMin: 69 13:06:31 -3371.959148 0.002117 MDMin: 70 13:06:31 -3371.959161 0.001823 MDMin: 71 13:06:31 -3371.959176 0.001765 MDMin: 72 13:06:31 -3371.959197 0.001775 MDMin: 73 13:06:31 -3371.959222 0.003953 MDMin: 74 13:06:31 -3371.959236 0.004975 MDMin: 75 13:06:31 -3371.959241 0.001536 MDMin: 76 13:06:31 -3371.959251 0.001474 MDMin: 77 13:06:32 -3371.959271 0.002162 MDMin: 78 13:06:32 -3371.959278 0.003554 MDMin: 79 13:06:32 -3371.959287 0.003177 MDMin: 80 13:06:32 -3371.959292 0.001310 MDMin: 81 13:06:32 -3371.959307 0.001261 MDMin: 82 13:06:32 -3371.959318 0.001376 MDMin: 83 13:06:32 -3371.959333 0.002818 MDMin: 84 13:06:32 -3371.959340 0.003455 MDMin: 85 13:06:33 -3371.959343 0.001132 MDMin: 86 13:06:33 -3371.959349 0.001122 MDMin: 87 13:06:33 -3371.959357 0.001388 MDMin: 88 13:06:33 -3371.959368 0.002355 MDMin: 89 13:06:33 -3371.959372 0.001771 MDMin: 90 13:06:33 -3371.959372 0.000949 Optimization terminated successfully. Current function value: 3371.953814 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5541858269457407 Migration Energy: 0.8182361378239875 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8182209740009512, 1.554089069271754] [5, 0.8183060532981017, 1.5533238100310882] [6, 0.8182361378239875, 1.5541858269457407] [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: [0.8182209740009512, 0.8183060532981017] Fitting Results: (array([ 0.81839532, -0.01115794]), 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: [0.8183060532981017, 0.8182361378239875] Fitting Results: (array([0.8181401 , 0.02074415]), 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: [0.8182209740009512, 0.8183060532981017, 0.8182361378239875] Fitting Results: (array([ 0.81828307, -0.0030453 ]), array([3.5302907e-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: [1.554089069271754, 1.5533238100310882] Fitting Results: (array([1.55252092, 0.10036187]), 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: [1.5533238100310882, 1.5541858269457407] Fitting Results: (array([ 1.55536992, -0.25576326]), 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: [1.554089069271754, 1.5533238100310882, 1.5541858269457407] Fitting Results: (array([1.55377394, 0.00979998]), array([4.39923712e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.81814010008482, 0.00014376335004320193] Vacancy Formation Energy: [1.55536991611422, 0.0015960146533315284] FIRE Uncertainty: 1.0669148764463898e-05 [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" 0.81814010008482 "source-unit" "eV" "source-std-uncert-value" 0.00014376335004320193 } "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" 3.890355840325356 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355840325356 "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" [ "Pd" ] } } { "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" 1.55536991611422 "source-unit" "eV" "source-std-uncert-value" 0.0015960146533315284 } "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" 3.890355840325356 "source-unit" "angstrom" } "host-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "host-c" { "source-value" 3.890355840325356 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.639982553934315 "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" 3.890355840325356 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890355840325356 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890355840325356 "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" [ "Pd" ] } } ]