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 EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 fcc [3.520000368356705] 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 16:02:54 -1131.509336 2.1607 MDMin: 1 16:02:55 -1131.836908 1.4420 MDMin: 2 16:02:55 -1132.162623 0.3254 MDMin: 3 16:02:56 -1132.227302 0.3251 MDMin: 4 16:02:56 -1132.253738 0.1112 MDMin: 5 16:02:57 -1132.265144 0.0996 MDMin: 6 16:02:57 -1132.272917 0.0861 MDMin: 7 16:02:58 -1132.275609 0.1082 MDMin: 8 16:02:58 -1132.281487 0.0340 MDMin: 9 16:02:59 -1132.283842 0.0338 MDMin: 10 16:02:59 -1132.286290 0.0595 MDMin: 11 16:03:00 -1132.287651 0.0771 MDMin: 12 16:03:01 -1132.288057 0.0270 MDMin: 13 16:03:02 -1132.288962 0.0350 MDMin: 14 16:03:02 -1132.289681 0.0420 MDMin: 15 16:03:03 -1132.290096 0.0240 MDMin: 16 16:03:04 -1132.290485 0.0212 MDMin: 17 16:03:04 -1132.290923 0.0226 MDMin: 18 16:03:05 -1132.291292 0.0239 MDMin: 19 16:03:06 -1132.291512 0.0157 MDMin: 20 16:03:08 -1132.291717 0.0125 MDMin: 21 16:03:08 -1132.291956 0.0160 MDMin: 22 16:03:09 -1132.292164 0.0176 MDMin: 23 16:03:10 -1132.292288 0.0120 MDMin: 24 16:03:10 -1132.292406 0.0090 MDMin: 25 16:03:11 -1132.292550 0.0099 MDMin: 26 16:03:13 -1132.292682 0.0142 MDMin: 27 16:03:13 -1132.292758 0.0091 MDMin: 28 16:03:14 -1132.292826 0.0068 MDMin: 29 16:03:15 -1132.292914 0.0078 MDMin: 30 16:03:16 -1132.293001 0.0107 MDMin: 31 16:03:17 -1132.293051 0.0089 MDMin: 32 16:03:18 -1132.293086 0.0052 MDMin: 33 16:03:19 -1132.293139 0.0055 MDMin: 34 16:03:20 -1132.293200 0.0080 MDMin: 35 16:03:22 -1132.293236 0.0095 MDMin: 36 16:03:22 -1132.293252 0.0039 MDMin: 37 16:03:23 -1132.293284 0.0037 MDMin: 38 16:03:24 -1132.293329 0.0032 MDMin: 39 16:03:25 -1132.293378 0.0057 MDMin: 40 16:03:26 -1132.293399 0.0104 MDMin: 41 16:03:27 -1132.293403 0.0044 MDMin: 42 16:03:28 -1132.293417 0.0060 MDMin: 43 16:03:28 -1132.293421 0.0024 MDMin: 44 16:03:29 -1132.293432 0.0027 MDMin: 45 16:03:30 -1132.293443 0.0034 MDMin: 46 16:03:32 -1132.293448 0.0021 MDMin: 47 16:03:33 -1132.293454 0.0019 MDMin: 48 16:03:34 -1132.293462 0.0017 MDMin: 49 16:03:35 -1132.293470 0.0024 MDMin: 50 16:03:36 -1132.293474 0.0018 MDMin: 51 16:03:37 -1132.293477 0.0014 MDMin: 52 16:03:38 -1132.293483 0.0012 MDMin: 53 16:03:39 -1132.293489 0.0015 MDMin: 54 16:03:40 -1132.293494 0.0019 MDMin: 55 16:03:41 -1132.293496 0.0010 Optimization terminated successfully. Current function value: 1132.288751 Iterations: 15 Function evaluations: 30 Formation Energy: 1.592623079327268 Migration Energy: 0.8686289612558085 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:46 -2217.309518 2.1606 MDMin: 1 16:03:47 -2217.637108 1.4416 MDMin: 2 16:03:47 -2217.962519 0.3250 MDMin: 3 16:03:48 -2218.027013 0.3248 MDMin: 4 16:03:49 -2218.053395 0.1112 MDMin: 5 16:03:50 -2218.064846 0.0996 MDMin: 6 16:03:51 -2218.072573 0.0874 MDMin: 7 16:03:52 -2218.075155 0.1112 MDMin: 8 16:03:53 -2218.080944 0.0341 MDMin: 9 16:03:54 -2218.083242 0.0343 MDMin: 10 16:03:55 -2218.085682 0.0575 MDMin: 11 16:03:56 -2218.087069 0.0749 MDMin: 12 16:03:57 -2218.087443 0.0265 MDMin: 13 16:03:59 -2218.088375 0.0328 MDMin: 14 16:03:59 -2218.089210 0.0399 MDMin: 15 16:04:00 -2218.089709 0.0317 MDMin: 16 16:04:02 -2218.090102 0.0216 MDMin: 17 16:04:03 -2218.090583 0.0213 MDMin: 18 16:04:04 -2218.091070 0.0270 MDMin: 19 16:04:06 -2218.091391 0.0225 MDMin: 20 16:04:07 -2218.091618 0.0137 MDMin: 21 16:04:09 -2218.091912 0.0155 MDMin: 22 16:04:10 -2218.092237 0.0197 MDMin: 23 16:04:11 -2218.092461 0.0231 MDMin: 24 16:04:12 -2218.092597 0.0100 MDMin: 25 16:04:14 -2218.092793 0.0097 MDMin: 26 16:04:15 -2218.093034 0.0167 MDMin: 27 16:04:16 -2218.093210 0.0192 MDMin: 28 16:04:17 -2218.093294 0.0077 MDMin: 29 16:04:18 -2218.093427 0.0080 MDMin: 30 16:04:20 -2218.093606 0.0100 MDMin: 31 16:04:21 -2218.093756 0.0194 MDMin: 32 16:04:21 -2218.093810 0.0061 MDMin: 33 16:04:22 -2218.093889 0.0064 MDMin: 34 16:04:23 -2218.094002 0.0067 MDMin: 35 16:04:24 -2218.094109 0.0147 MDMin: 36 16:04:25 -2218.094151 0.0063 MDMin: 37 16:04:27 -2218.094188 0.0051 MDMin: 38 16:04:28 -2218.094250 0.0044 MDMin: 39 16:04:29 -2218.094325 0.0076 MDMin: 40 16:04:30 -2218.094377 0.0112 MDMin: 41 16:04:31 -2218.094393 0.0037 MDMin: 42 16:04:31 -2218.094433 0.0037 MDMin: 43 16:04:32 -2218.094487 0.0032 MDMin: 44 16:04:33 -2218.094541 0.0098 MDMin: 45 16:04:34 -2218.094557 0.0052 MDMin: 46 16:04:35 -2218.094564 0.0027 MDMin: 47 16:04:37 -2218.094584 0.0030 MDMin: 48 16:04:38 -2218.094609 0.0037 MDMin: 49 16:04:39 -2218.094628 0.0062 MDMin: 50 16:04:39 -2218.094636 0.0022 MDMin: 51 16:04:40 -2218.094649 0.0023 MDMin: 52 16:04:40 -2218.094668 0.0025 MDMin: 53 16:04:40 -2218.094685 0.0052 MDMin: 54 16:04:40 -2218.094691 0.0022 MDMin: 55 16:04:41 -2218.094697 0.0019 MDMin: 56 16:04:41 -2218.094707 0.0016 MDMin: 57 16:04:42 -2218.094720 0.0025 MDMin: 58 16:04:43 -2218.094729 0.0039 MDMin: 59 16:04:45 -2218.094732 0.0014 MDMin: 60 16:04:45 -2218.094739 0.0014 MDMin: 61 16:04:46 -2218.094748 0.0016 MDMin: 62 16:04:47 -2218.094757 0.0034 MDMin: 63 16:04:48 -2218.094759 0.0011 MDMin: 64 16:04:49 -2218.094763 0.0011 MDMin: 65 16:04:49 -2218.094770 0.0010 Optimization terminated successfully. Current function value: 2218.089991 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5922880438829452 Migration Energy: 0.8677274339970609 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:04:53 -3837.110075 2.1593 MDMin: 1 16:04:54 -3837.437367 1.4408 MDMin: 2 16:04:55 -3837.762588 0.3246 MDMin: 3 16:04:57 -3837.827015 0.3247 MDMin: 4 16:04:58 -3837.853380 0.1107 MDMin: 5 16:04:59 -3837.864809 0.0994 MDMin: 6 16:05:00 -3837.872526 0.0874 MDMin: 7 16:05:01 -3837.875084 0.1110 MDMin: 8 16:05:02 -3837.880878 0.0341 MDMin: 9 16:05:03 -3837.883165 0.0342 MDMin: 10 16:05:04 -3837.885582 0.0571 MDMin: 11 16:05:04 -3837.886935 0.0742 MDMin: 12 16:05:05 -3837.887291 0.0273 MDMin: 13 16:05:05 -3837.888197 0.0330 MDMin: 14 16:05:05 -3837.888984 0.0393 MDMin: 15 16:05:05 -3837.889462 0.0300 MDMin: 16 16:05:06 -3837.889866 0.0221 MDMin: 17 16:05:07 -3837.890345 0.0218 MDMin: 18 16:05:08 -3837.890811 0.0268 MDMin: 19 16:05:09 -3837.891125 0.0213 MDMin: 20 16:05:11 -3837.891372 0.0146 MDMin: 21 16:05:12 -3837.891677 0.0170 MDMin: 22 16:05:14 -3837.892000 0.0205 MDMin: 23 16:05:15 -3837.892228 0.0215 MDMin: 24 16:05:16 -3837.892391 0.0117 MDMin: 25 16:05:16 -3837.892603 0.0109 MDMin: 26 16:05:17 -3837.892850 0.0175 MDMin: 27 16:05:19 -3837.893034 0.0167 MDMin: 28 16:05:20 -3837.893145 0.0084 MDMin: 29 16:05:21 -3837.893297 0.0085 MDMin: 30 16:05:23 -3837.893489 0.0118 MDMin: 31 16:05:24 -3837.893644 0.0153 MDMin: 32 16:05:25 -3837.893723 0.0066 MDMin: 33 16:05:26 -3837.893829 0.0071 MDMin: 34 16:05:27 -3837.893973 0.0084 MDMin: 35 16:05:28 -3837.894100 0.0119 MDMin: 36 16:05:29 -3837.894162 0.0059 MDMin: 37 16:05:30 -3837.894232 0.0059 MDMin: 38 16:05:32 -3837.894331 0.0058 MDMin: 39 16:05:33 -3837.894432 0.0086 MDMin: 40 16:05:34 -3837.894487 0.0064 MDMin: 41 16:05:35 -3837.894530 0.0048 MDMin: 42 16:05:36 -3837.894596 0.0041 MDMin: 43 16:05:37 -3837.894680 0.0060 MDMin: 44 16:05:38 -3837.894741 0.0082 MDMin: 45 16:05:39 -3837.894767 0.0037 MDMin: 46 16:05:41 -3837.894814 0.0035 MDMin: 47 16:05:42 -3837.894881 0.0040 MDMin: 48 16:05:42 -3837.894950 0.0066 MDMin: 49 16:05:43 -3837.894976 0.0045 MDMin: 50 16:05:45 -3837.894990 0.0029 MDMin: 51 16:05:46 -3837.895024 0.0028 MDMin: 52 16:05:47 -3837.895073 0.0028 MDMin: 53 16:05:48 -3837.895130 0.0033 MDMin: 54 16:05:49 -3837.895164 0.0074 MDMin: 55 16:05:50 -3837.895170 0.0031 MDMin: 56 16:05:51 -3837.895192 0.0038 MDMin: 57 16:05:53 -3837.895201 0.0021 MDMin: 58 16:05:54 -3837.895219 0.0020 MDMin: 59 16:05:55 -3837.895245 0.0022 MDMin: 60 16:05:55 -3837.895273 0.0031 MDMin: 61 16:05:56 -3837.895285 0.0030 MDMin: 62 16:05:57 -3837.895288 0.0020 MDMin: 63 16:05:58 -3837.895300 0.0017 MDMin: 64 16:05:59 -3837.895313 0.0021 MDMin: 65 16:06:00 -3837.895322 0.0018 MDMin: 66 16:06:00 -3837.895329 0.0017 MDMin: 67 16:06:01 -3837.895338 0.0015 MDMin: 68 16:06:02 -3837.895349 0.0018 MDMin: 69 16:06:03 -3837.895357 0.0018 MDMin: 70 16:06:05 -3837.895363 0.0015 MDMin: 71 16:06:06 -3837.895369 0.0013 MDMin: 72 16:06:06 -3837.895377 0.0015 MDMin: 73 16:06:07 -3837.895385 0.0016 MDMin: 74 16:06:08 -3837.895390 0.0013 MDMin: 75 16:06:09 -3837.895394 0.0011 MDMin: 76 16:06:11 -3837.895401 0.0012 MDMin: 77 16:06:12 -3837.895407 0.0013 MDMin: 78 16:06:13 -3837.895412 0.0013 MDMin: 79 16:06:14 -3837.895415 0.0010 MDMin: 80 16:06:15 -3837.895420 0.0010 MDMin: 81 16:06:16 -3837.895426 0.0009 Optimization terminated successfully. Current function value: 3837.890624 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5921872763483407 Migration Energy: 0.8671994467181321 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8686289612558085, 1.592623079327268] [5, 0.8677274339970609, 1.5922880438829452] [6, 0.8671994467181321, 1.5921872763483407] [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: [0.8686289612558085, 0.8677274339970609] Fitting Results: (array([0.86678157, 0.11823308]), 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: [0.8677274339970609, 0.8671994467181321] Fitting Results: (array([0.86647419, 0.15665557]), 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: [0.8686289612558085, 0.8677274339970609, 0.8671994467181321] Fitting Results: (array([0.86664638, 0.12800384]), array([5.12086106e-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: [1.592623079327268, 1.5922880438829452] Fitting Results: (array([1.59193653, 0.04393907]), 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: [1.5922880438829452, 1.5921872763483407] Fitting Results: (array([1.59204886, 0.02989806]), 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: [1.592623079327268, 1.5922880438829452, 1.5921872763483407] Fitting Results: (array([1.59198593, 0.04036847]), array([6.83863048e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8664741894668562, 0.00017219081474739717] Vacancy Formation Energy: [1.5920488594052031, 6.292497529547525e-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" 0.8664741894668562 "source-unit" "eV" "source-std-uncert-value" 0.00017219081474739717 } "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" 3.520000368356705 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000368356705 "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" 1.5920488594052031 "source-unit" "eV" "source-std-uncert-value" 6.292497529547525e-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" 3.520000368356705 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000368356705 "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" -17.800000050375218 "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" 3.520000368356705 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000368356705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000368356705 "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" ] } } ]