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: Ni SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 fcc [3.5222107768058777] 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 16:18:38 -1471.253297 1.3674 MDMin: 1 16:18:42 -1471.394147 1.0298 MDMin: 2 16:18:45 -1471.586843 0.2808 MDMin: 3 16:18:49 -1471.642495 0.1413 MDMin: 4 16:18:53 -1471.650464 0.0651 MDMin: 5 16:18:54 -1471.656410 0.0527 MDMin: 6 16:18:57 -1471.659984 0.0966 MDMin: 7 16:19:01 -1471.661471 0.0521 MDMin: 8 16:19:04 -1471.662425 0.0619 MDMin: 9 16:19:07 -1471.663236 0.0755 MDMin: 10 16:19:10 -1471.663782 0.0850 MDMin: 11 16:19:11 -1471.664135 0.0515 MDMin: 12 16:19:14 -1471.664463 0.0415 MDMin: 13 16:19:17 -1471.664793 0.0372 MDMin: 14 16:19:20 -1471.665068 0.0341 MDMin: 15 16:19:24 -1471.665274 0.0240 MDMin: 16 16:19:30 -1471.665467 0.0177 MDMin: 17 16:19:34 -1471.665661 0.0190 MDMin: 18 16:19:36 -1471.665815 0.0176 MDMin: 19 16:19:39 -1471.665928 0.0124 MDMin: 20 16:19:41 -1471.666040 0.0103 MDMin: 21 16:19:44 -1471.666154 0.0117 MDMin: 22 16:19:48 -1471.666241 0.0109 MDMin: 23 16:19:49 -1471.666302 0.0077 MDMin: 24 16:19:53 -1471.666367 0.0073 MDMin: 25 16:19:55 -1471.666435 0.0082 MDMin: 26 16:20:00 -1471.666483 0.0085 MDMin: 27 16:20:04 -1471.666515 0.0050 MDMin: 28 16:20:08 -1471.666553 0.0053 MDMin: 29 16:20:12 -1471.666595 0.0067 MDMin: 30 16:20:14 -1471.666621 0.0066 MDMin: 31 16:20:16 -1471.666636 0.0033 MDMin: 32 16:20:19 -1471.666660 0.0034 MDMin: 33 16:20:22 -1471.666687 0.0052 MDMin: 34 16:20:26 -1471.666702 0.0058 MDMin: 35 16:20:30 -1471.666708 0.0022 MDMin: 36 16:20:33 -1471.666723 0.0020 MDMin: 37 16:20:35 -1471.666743 0.0017 MDMin: 38 16:20:37 -1471.666765 0.0020 MDMin: 39 16:20:39 -1471.666777 0.0070 MDMin: 40 16:20:42 -1471.666778 0.0019 MDMin: 41 16:20:44 -1471.666785 0.0047 MDMin: 42 16:20:46 -1471.666786 0.0014 MDMin: 43 16:20:48 -1471.666792 0.0029 MDMin: 44 16:20:51 -1471.666793 0.0010 Optimization terminated successfully. Current function value: 1471.657857 Iterations: 16 Function evaluations: 32 Formation Energy: 0.9341419467211836 Migration Energy: 1.5398730104836886 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:21:04 -2881.795800 1.3678 MDMin: 1 16:21:07 -2881.936735 1.0300 MDMin: 2 16:21:12 -2882.129485 0.2806 MDMin: 3 16:21:16 -2882.185238 0.1415 MDMin: 4 16:21:21 -2882.193335 0.0651 MDMin: 5 16:21:25 -2882.199494 0.0549 MDMin: 6 16:21:29 -2882.203351 0.1021 MDMin: 7 16:21:33 -2882.204733 0.0536 MDMin: 8 16:21:37 -2882.205772 0.0642 MDMin: 9 16:21:41 -2882.206686 0.0792 MDMin: 10 16:21:43 -2882.207329 0.0907 MDMin: 11 16:21:48 -2882.207755 0.0577 MDMin: 12 16:21:52 -2882.208153 0.0457 MDMin: 13 16:21:57 -2882.208568 0.0409 MDMin: 14 16:22:01 -2882.208933 0.0387 MDMin: 15 16:22:05 -2882.209216 0.0294 MDMin: 16 16:22:09 -2882.209484 0.0214 MDMin: 17 16:22:12 -2882.209763 0.0235 MDMin: 18 16:22:15 -2882.210007 0.0235 MDMin: 19 16:22:19 -2882.210193 0.0184 MDMin: 20 16:22:21 -2882.210370 0.0155 MDMin: 21 16:22:25 -2882.210560 0.0176 MDMin: 22 16:22:31 -2882.210724 0.0177 MDMin: 23 16:22:35 -2882.210845 0.0146 MDMin: 24 16:22:39 -2882.210962 0.0118 MDMin: 25 16:22:43 -2882.211089 0.0139 MDMin: 26 16:22:48 -2882.211200 0.0148 MDMin: 27 16:22:51 -2882.211278 0.0113 MDMin: 28 16:22:54 -2882.211354 0.0091 MDMin: 29 16:22:57 -2882.211439 0.0108 MDMin: 30 16:22:59 -2882.211514 0.0122 MDMin: 31 16:23:03 -2882.211564 0.0089 MDMin: 32 16:23:06 -2882.211613 0.0069 MDMin: 33 16:23:09 -2882.211669 0.0083 MDMin: 34 16:23:11 -2882.211720 0.0101 MDMin: 35 16:23:15 -2882.211753 0.0071 MDMin: 36 16:23:18 -2882.211783 0.0052 MDMin: 37 16:23:23 -2882.211820 0.0062 MDMin: 38 16:23:27 -2882.211855 0.0082 MDMin: 39 16:23:30 -2882.211877 0.0062 MDMin: 40 16:23:33 -2882.211895 0.0038 MDMin: 41 16:23:37 -2882.211919 0.0045 MDMin: 42 16:23:39 -2882.211944 0.0065 MDMin: 43 16:23:45 -2882.211960 0.0058 MDMin: 44 16:23:49 -2882.211970 0.0025 MDMin: 45 16:23:52 -2882.211986 0.0029 MDMin: 46 16:23:55 -2882.212005 0.0048 MDMin: 47 16:23:57 -2882.212017 0.0064 MDMin: 48 16:23:59 -2882.212023 0.0016 MDMin: 49 16:24:01 -2882.212033 0.0015 MDMin: 50 16:24:03 -2882.212049 0.0020 MDMin: 51 16:24:05 -2882.212065 0.0065 MDMin: 52 16:24:07 -2882.212069 0.0032 MDMin: 53 16:24:09 -2882.212071 0.0013 MDMin: 54 16:24:11 -2882.212077 0.0015 MDMin: 55 16:24:13 -2882.212085 0.0025 MDMin: 56 16:24:15 -2882.212090 0.0037 MDMin: 57 16:24:17 -2882.212092 0.0009 Optimization terminated successfully. Current function value: 2882.203133 Iterations: 15 Function evaluations: 30 Formation Energy: 0.933193934776682 Migration Energy: 1.537414327101942 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:24:33 -4986.047140 1.3667 MDMin: 1 16:24:37 -4986.187933 1.0291 MDMin: 2 16:24:40 -4986.380478 0.2803 MDMin: 3 16:24:43 -4986.436201 0.1413 MDMin: 4 16:24:46 -4986.444316 0.0651 MDMin: 5 16:24:50 -4986.450476 0.0549 MDMin: 6 16:24:53 -4986.454320 0.1012 MDMin: 7 16:24:56 -4986.455783 0.0538 MDMin: 8 16:25:00 -4986.456840 0.0642 MDMin: 9 16:25:04 -4986.457776 0.0798 MDMin: 10 16:25:07 -4986.458437 0.0916 MDMin: 11 16:25:10 -4986.458875 0.0585 MDMin: 12 16:25:14 -4986.459286 0.0462 MDMin: 13 16:25:17 -4986.459718 0.0415 MDMin: 14 16:25:21 -4986.460101 0.0397 MDMin: 15 16:25:24 -4986.460401 0.0303 MDMin: 16 16:25:28 -4986.460685 0.0220 MDMin: 17 16:25:31 -4986.460985 0.0240 MDMin: 18 16:25:35 -4986.461250 0.0240 MDMin: 19 16:25:38 -4986.461456 0.0185 MDMin: 20 16:25:42 -4986.461653 0.0155 MDMin: 21 16:25:45 -4986.461865 0.0171 MDMin: 22 16:25:48 -4986.462054 0.0170 MDMin: 23 16:25:51 -4986.462198 0.0139 MDMin: 24 16:25:54 -4986.462336 0.0111 MDMin: 25 16:25:57 -4986.462489 0.0124 MDMin: 26 16:26:00 -4986.462626 0.0124 MDMin: 27 16:26:02 -4986.462727 0.0100 MDMin: 28 16:26:05 -4986.462825 0.0081 MDMin: 29 16:26:08 -4986.462935 0.0088 MDMin: 30 16:26:11 -4986.463037 0.0093 MDMin: 31 16:26:14 -4986.463110 0.0074 MDMin: 32 16:26:17 -4986.463179 0.0061 MDMin: 33 16:26:20 -4986.463259 0.0064 MDMin: 34 16:26:23 -4986.463335 0.0074 MDMin: 35 16:26:26 -4986.463389 0.0056 MDMin: 36 16:26:29 -4986.463438 0.0048 MDMin: 37 16:26:31 -4986.463497 0.0046 MDMin: 38 16:26:34 -4986.463555 0.0060 MDMin: 39 16:26:37 -4986.463595 0.0045 MDMin: 40 16:26:40 -4986.463629 0.0039 MDMin: 41 16:26:43 -4986.463672 0.0034 MDMin: 42 16:26:46 -4986.463717 0.0048 MDMin: 43 16:26:49 -4986.463748 0.0038 MDMin: 44 16:26:52 -4986.463771 0.0031 MDMin: 45 16:26:55 -4986.463802 0.0026 MDMin: 46 16:26:57 -4986.463838 0.0039 MDMin: 47 16:27:00 -4986.463863 0.0036 MDMin: 48 16:27:03 -4986.463878 0.0024 MDMin: 49 16:27:06 -4986.463901 0.0021 MDMin: 50 16:27:09 -4986.463930 0.0030 MDMin: 51 16:27:12 -4986.463951 0.0035 MDMin: 52 16:27:15 -4986.463961 0.0019 MDMin: 53 16:27:18 -4986.463978 0.0017 MDMin: 54 16:27:21 -4986.464002 0.0022 MDMin: 55 16:27:24 -4986.464021 0.0035 MDMin: 56 16:27:27 -4986.464028 0.0015 MDMin: 57 16:27:29 -4986.464040 0.0014 MDMin: 58 16:27:32 -4986.464057 0.0017 MDMin: 59 16:27:35 -4986.464073 0.0029 MDMin: 60 16:27:38 -4986.464079 0.0014 MDMin: 61 16:27:41 -4986.464085 0.0012 MDMin: 62 16:27:44 -4986.464095 0.0013 MDMin: 63 16:27:47 -4986.464107 0.0019 MDMin: 64 16:27:50 -4986.464113 0.0018 MDMin: 65 16:27:53 -4986.464116 0.0010 MDMin: 66 16:27:56 -4986.464123 0.0010 Optimization terminated successfully. Current function value: 4986.455150 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9328848990871847 Migration Energy: 1.5366919835541921 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.5398730104836886, 0.9341419467211836] [5, 1.537414327101942, 0.933193934776682] [6, 1.5366919835541921, 0.9328848990871847] [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: [1.5398730104836886, 1.537414327101942] Fitting Results: (array([1.53483472, 0.32245028]), 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: [1.537414327101942, 1.5366919835541921] Fitting Results: (array([1.53569975, 0.21432171]), 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: [1.5398730104836886, 1.537414327101942, 1.5366919835541921] Fitting Results: (array([1.53521517, 0.29495341]), array([4.05558058e-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: [0.9341419467211836, 0.933193934776682] Fitting Results: (array([0.9321993 , 0.12432944]), 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: [0.933193934776682, 0.9328848990871847] Fitting Results: (array([0.9324604 , 0.09169191]), 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: [0.9341419467211836, 0.933193934776682, 0.9328848990871847] Fitting Results: (array([0.93231413, 0.11602978]), array([3.69493357e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.5356997534061838, 0.0004845794602874598] Vacancy Formation Energy: [0.9324603995136997, 0.0001462654670999486] 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" 1.5356997534061838 "source-unit" "eV" "source-std-uncert-value" 0.0004845794602874598 } "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" 3.5222107768058777 "source-unit" "angstrom" } "host-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-c" { "source-value" 3.5222107768058777 "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" [ "Ni" ] } } { "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" 0.9324603995136997 "source-unit" "eV" "source-std-uncert-value" 0.0001462654670999486 } "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" 3.5222107768058777 "source-unit" "angstrom" } "host-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-c" { "source-value" 3.5222107768058777 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.123637206412656 "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" 3.5222107768058777 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5222107768058777 "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" [ "Ni" ] } } ]