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: Zr EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 hcp [3.1880500752999996, 5.43222008418] 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 23:04:02 -1565.184764 0.9656 MDMin: 1 23:04:02 -1565.254560 0.8334 MDMin: 2 23:04:02 -1565.397491 0.5179 MDMin: 3 23:04:02 -1565.499603 0.1971 MDMin: 4 23:04:03 -1565.544397 0.0675 MDMin: 5 23:04:03 -1565.564688 0.0599 MDMin: 6 23:04:03 -1565.573757 0.0552 MDMin: 7 23:04:03 -1565.577343 0.0374 MDMin: 8 23:04:03 -1565.579309 0.0199 MDMin: 9 23:04:04 -1565.581111 0.0162 MDMin: 10 23:04:04 -1565.582914 0.0173 MDMin: 11 23:04:04 -1565.584469 0.0282 MDMin: 12 23:04:04 -1565.585637 0.0573 MDMin: 13 23:04:05 -1565.586089 0.0203 MDMin: 14 23:04:05 -1565.586458 0.0097 MDMin: 15 23:04:05 -1565.586886 0.0089 MDMin: 16 23:04:05 -1565.587369 0.0085 MDMin: 17 23:04:06 -1565.587900 0.0089 MDMin: 18 23:04:06 -1565.588470 0.0163 MDMin: 19 23:04:06 -1565.588950 0.0345 MDMin: 20 23:04:06 -1565.589215 0.0342 MDMin: 21 23:04:07 -1565.589328 0.0058 MDMin: 22 23:04:07 -1565.589476 0.0056 MDMin: 23 23:04:07 -1565.589668 0.0053 MDMin: 24 23:04:07 -1565.589869 0.0050 MDMin: 25 23:04:08 -1565.590103 0.0046 MDMin: 26 23:04:08 -1565.590343 0.0043 MDMin: 27 23:04:08 -1565.590604 0.0063 MDMin: 28 23:04:09 -1565.590839 0.0154 MDMin: 29 23:04:09 -1565.591003 0.0232 MDMin: 30 23:04:09 -1565.591054 0.0062 MDMin: 31 23:04:09 -1565.591122 0.0033 MDMin: 32 23:04:10 -1565.591202 0.0031 MDMin: 33 23:04:10 -1565.591287 0.0030 MDMin: 34 23:04:10 -1565.591382 0.0028 MDMin: 35 23:04:10 -1565.591509 0.0027 MDMin: 36 23:04:11 -1565.591634 0.0032 MDMin: 37 23:04:11 -1565.591748 0.0077 MDMin: 38 23:04:11 -1565.591863 0.0158 MDMin: 39 23:04:11 -1565.591895 0.0022 MDMin: 40 23:04:12 -1565.591934 0.0022 MDMin: 41 23:04:12 -1565.591991 0.0021 MDMin: 42 23:04:12 -1565.592056 0.0021 MDMin: 43 23:04:12 -1565.592126 0.0020 MDMin: 44 23:04:12 -1565.592197 0.0018 MDMin: 45 23:04:13 -1565.592272 0.0020 MDMin: 46 23:04:13 -1565.592352 0.0045 MDMin: 47 23:04:13 -1565.592404 0.0091 MDMin: 48 23:04:14 -1565.592438 0.0048 MDMin: 49 23:04:14 -1565.592460 0.0015 MDMin: 50 23:04:14 -1565.592487 0.0014 MDMin: 51 23:04:14 -1565.592514 0.0014 MDMin: 52 23:04:14 -1565.592545 0.0014 MDMin: 53 23:04:15 -1565.592579 0.0019 MDMin: 54 23:04:15 -1565.592619 0.0016 MDMin: 55 23:04:15 -1565.592662 0.0036 MDMin: 56 23:04:15 -1565.592698 0.0082 MDMin: 57 23:04:16 -1565.592722 0.0068 MDMin: 58 23:04:16 -1565.592735 0.0012 MDMin: 59 23:04:16 -1565.592752 0.0011 MDMin: 60 23:04:16 -1565.592778 0.0016 MDMin: 61 23:04:17 -1565.592808 0.0014 MDMin: 62 23:04:17 -1565.592830 0.0010 MDMin: 63 23:04:17 -1565.592861 0.0010 Optimization terminated successfully. Current function value: 1565.590180 Iterations: 15 Function evaluations: 30 Formation Energy: 0.761585073824 Migration Energy: 0.396660614689 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:22 -2710.352963 0.9737 MDMin: 1 23:04:22 -2710.423922 0.8399 MDMin: 2 23:04:23 -2710.568930 0.5200 MDMin: 3 23:04:23 -2710.671913 0.1974 MDMin: 4 23:04:24 -2710.716516 0.0672 MDMin: 5 23:04:24 -2710.735889 0.0613 MDMin: 6 23:04:24 -2710.743893 0.0563 MDMin: 7 23:04:25 -2710.747040 0.0282 MDMin: 8 23:04:25 -2710.748957 0.0188 MDMin: 9 23:04:25 -2710.750852 0.0173 MDMin: 10 23:04:26 -2710.752601 0.0207 MDMin: 11 23:04:26 -2710.754089 0.0406 MDMin: 12 23:04:26 -2710.754956 0.0605 MDMin: 13 23:04:27 -2710.755299 0.0148 MDMin: 14 23:04:27 -2710.755725 0.0093 MDMin: 15 23:04:27 -2710.756194 0.0086 MDMin: 16 23:04:28 -2710.756746 0.0081 MDMin: 17 23:04:28 -2710.757284 0.0107 MDMin: 18 23:04:28 -2710.757861 0.0191 MDMin: 19 23:04:29 -2710.758351 0.0355 MDMin: 20 23:04:29 -2710.758585 0.0178 MDMin: 21 23:04:29 -2710.758701 0.0059 MDMin: 22 23:04:30 -2710.758879 0.0056 MDMin: 23 23:04:30 -2710.759070 0.0053 MDMin: 24 23:04:30 -2710.759313 0.0050 MDMin: 25 23:04:31 -2710.759544 0.0047 MDMin: 26 23:04:31 -2710.759808 0.0043 MDMin: 27 23:04:31 -2710.760056 0.0040 MDMin: 28 23:04:31 -2710.760290 0.0103 MDMin: 29 23:04:32 -2710.760492 0.0288 MDMin: 30 23:04:32 -2710.760530 0.0034 MDMin: 31 23:04:32 -2710.760591 0.0031 MDMin: 32 23:04:33 -2710.760662 0.0030 MDMin: 33 23:04:33 -2710.760761 0.0028 MDMin: 34 23:04:33 -2710.760882 0.0027 MDMin: 35 23:04:33 -2710.760994 0.0036 MDMin: 36 23:04:34 -2710.761097 0.0076 MDMin: 37 23:04:34 -2710.761189 0.0157 MDMin: 38 23:04:34 -2710.761232 0.0088 MDMin: 39 23:04:35 -2710.761263 0.0021 MDMin: 40 23:04:35 -2710.761300 0.0020 MDMin: 41 23:04:35 -2710.761334 0.0020 MDMin: 42 23:04:36 -2710.761389 0.0019 MDMin: 43 23:04:36 -2710.761458 0.0018 MDMin: 44 23:04:36 -2710.761532 0.0017 MDMin: 45 23:04:37 -2710.761590 0.0021 MDMin: 46 23:04:37 -2710.761640 0.0052 MDMin: 47 23:04:37 -2710.761689 0.0099 MDMin: 48 23:04:38 -2710.761715 0.0016 MDMin: 49 23:04:38 -2710.761740 0.0014 MDMin: 50 23:04:38 -2710.761761 0.0015 MDMin: 51 23:04:39 -2710.761794 0.0014 MDMin: 52 23:04:39 -2710.761826 0.0013 MDMin: 53 23:04:39 -2710.761865 0.0016 MDMin: 54 23:04:40 -2710.761916 0.0023 MDMin: 55 23:04:40 -2710.761973 0.0056 MDMin: 56 23:04:40 -2710.762006 0.0104 MDMin: 57 23:04:41 -2710.762020 0.0013 MDMin: 58 23:04:41 -2710.762035 0.0013 MDMin: 59 23:04:41 -2710.762054 0.0013 MDMin: 60 23:04:41 -2710.762071 0.0010 Optimization terminated successfully. Current function value: 2710.759369 Iterations: 15 Function evaluations: 30 Formation Energy: 0.761381544416 Migration Energy: 0.401222197755 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:04:46 -4308.561476 0.9777 MDMin: 1 23:04:47 -4308.632942 0.8424 MDMin: 2 23:04:47 -4308.778822 0.5212 MDMin: 3 23:04:48 -4308.882182 0.1976 MDMin: 4 23:04:48 -4308.926751 0.0674 MDMin: 5 23:04:48 -4308.945786 0.0620 MDMin: 6 23:04:49 -4308.953020 0.0572 MDMin: 7 23:04:50 -4308.955751 0.0216 MDMin: 8 23:04:50 -4308.957442 0.0184 MDMin: 9 23:04:51 -4308.959164 0.0171 MDMin: 10 23:04:51 -4308.960739 0.0215 MDMin: 11 23:04:52 -4308.962127 0.0392 MDMin: 12 23:04:52 -4308.962809 0.0514 MDMin: 13 23:04:53 -4308.963058 0.0128 MDMin: 14 23:04:53 -4308.963382 0.0088 MDMin: 15 23:04:53 -4308.963797 0.0083 MDMin: 16 23:04:54 -4308.964170 0.0077 MDMin: 17 23:04:54 -4308.964637 0.0072 MDMin: 18 23:04:55 -4308.965135 0.0105 MDMin: 19 23:04:55 -4308.965487 0.0200 MDMin: 20 23:04:56 -4308.965715 0.0271 MDMin: 21 23:04:56 -4308.965801 0.0060 MDMin: 22 23:04:57 -4308.965908 0.0053 MDMin: 23 23:04:57 -4308.966045 0.0050 MDMin: 24 23:04:58 -4308.966200 0.0048 MDMin: 25 23:04:58 -4308.966411 0.0045 MDMin: 26 23:04:58 -4308.966566 0.0043 MDMin: 27 23:04:59 -4308.966697 0.0076 MDMin: 28 23:04:59 -4308.966826 0.0146 MDMin: 29 23:05:00 -4308.966906 0.0102 MDMin: 30 23:05:00 -4308.966937 0.0034 MDMin: 31 23:05:01 -4308.966977 0.0032 MDMin: 32 23:05:01 -4308.967008 0.0031 MDMin: 33 23:05:02 -4308.967055 0.0030 MDMin: 34 23:05:02 -4308.967147 0.0028 MDMin: 35 23:05:03 -4308.967227 0.0032 MDMin: 36 23:05:03 -4308.967301 0.0069 MDMin: 37 23:05:04 -4308.967368 0.0158 MDMin: 38 23:05:04 -4308.967401 0.0070 MDMin: 39 23:05:05 -4308.967432 0.0022 MDMin: 40 23:05:05 -4308.967461 0.0021 MDMin: 41 23:05:05 -4308.967493 0.0021 MDMin: 42 23:05:06 -4308.967537 0.0020 MDMin: 43 23:05:06 -4308.967580 0.0019 MDMin: 44 23:05:07 -4308.967626 0.0022 MDMin: 45 23:05:07 -4308.967699 0.0047 MDMin: 46 23:05:08 -4308.967739 0.0107 MDMin: 47 23:05:08 -4308.967749 0.0065 MDMin: 48 23:05:09 -4308.967750 0.0015 MDMin: 49 23:05:09 -4308.967768 0.0015 MDMin: 50 23:05:10 -4308.967798 0.0015 MDMin: 51 23:05:10 -4308.967815 0.0014 MDMin: 52 23:05:10 -4308.967850 0.0014 MDMin: 53 23:05:11 -4308.967882 0.0013 MDMin: 54 23:05:11 -4308.967922 0.0016 MDMin: 55 23:05:12 -4308.967927 0.0018 MDMin: 56 23:05:12 -4308.967979 0.0027 MDMin: 57 23:05:13 -4308.968006 0.0054 MDMin: 58 23:05:13 -4308.968026 0.0059 MDMin: 59 23:05:14 -4308.968034 0.0016 MDMin: 60 23:05:14 -4308.968046 0.0010 MDMin: 61 23:05:14 -4308.968056 0.0010 Optimization terminated successfully. Current function value: 4308.965343 Iterations: 15 Function evaluations: 30 Formation Energy: 0.760496349671 Migration Energy: 0.405371072677 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3966606146889262, 0.7615850738241079] [6, 0.4012221977554873, 0.7613815444155989] [7, 0.40537107267664396, 0.7604963496714845] [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: [0.3966606146889262, 0.4012221977554873] Fitting Results: (array([ 0.40748811, -1.35343673]), 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: [0.4012221977554873, 0.40537107267664396] Fitting Results: (array([ 0.41242743, -2.42032949]), 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: [0.3966606146889262, 0.4012221977554873, 0.40537107267664396] Fitting Results: (array([ 0.40970239, -1.66311728]), array([9.46276979e-07]), 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: [0.7615850738241079, 0.7613815444155989] Fitting Results: (array([0.76110197, 0.06038785]), 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: [0.7613815444155989, 0.7604963496714845] Fitting Results: (array([0.75899082, 0.51639613]), 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: [0.7615850738241079, 0.7613815444155989, 0.7604963496714845] Fitting Results: (array([0.76015555, 0.19275063]), array([1.72871023e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.4124274268732569, 0.0035587942288210876] Vacancy Formation Energy: [0.7589908216027548, 0.0019942371841925217] FIRE Uncertainty: 0.00161876330731 [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" 0.4124274268732569 "source-unit" "eV" "source-std-uncert-value" 0.0035587942288210876 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1880500752999996 "source-unit" "angstrom" } "host-b" { "source-value" 3.188050075299999 "source-unit" "angstrom" } "host-c" { "source-value" 5.43222008418 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 0.7589908216027548 "source-unit" "eV" "source-std-uncert-value" 0.0019942371841925217 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1880500752999996 "source-unit" "angstrom" } "host-b" { "source-value" 3.188050075299999 "source-unit" "angstrom" } "host-c" { "source-value" 5.43222008418 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.58432470112731 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1880500752999996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188050075299999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43222008418 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } ]