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_FoilesHoyt_2006_Ni__MO_776437554506_000 fcc [3.5200000628829002] 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 16:07:19 -1131.389328 2.2257 MDMin: 1 16:07:19 -1131.730758 1.4599 MDMin: 2 16:07:19 -1132.053979 0.3323 MDMin: 3 16:07:19 -1132.116632 0.3211 MDMin: 4 16:07:19 -1132.141883 0.1291 MDMin: 5 16:07:19 -1132.153599 0.1084 MDMin: 6 16:07:20 -1132.161267 0.0830 MDMin: 7 16:07:20 -1132.165128 0.1070 MDMin: 8 16:07:20 -1132.169941 0.0523 MDMin: 9 16:07:20 -1132.172267 0.0439 MDMin: 10 16:07:20 -1132.174371 0.0529 MDMin: 11 16:07:20 -1132.175932 0.0830 MDMin: 12 16:07:21 -1132.176669 0.0357 MDMin: 13 16:07:21 -1132.177420 0.0347 MDMin: 14 16:07:21 -1132.178293 0.0423 MDMin: 15 16:07:21 -1132.178959 0.0537 MDMin: 16 16:07:21 -1132.179318 0.0264 MDMin: 17 16:07:22 -1132.179760 0.0181 MDMin: 18 16:07:22 -1132.180295 0.0325 MDMin: 19 16:07:22 -1132.180707 0.0359 MDMin: 20 16:07:23 -1132.180912 0.0145 MDMin: 21 16:07:24 -1132.181179 0.0139 MDMin: 22 16:07:25 -1132.181516 0.0188 MDMin: 23 16:07:26 -1132.181782 0.0289 MDMin: 24 16:07:26 -1132.181897 0.0096 MDMin: 25 16:07:27 -1132.182054 0.0100 MDMin: 26 16:07:27 -1132.182260 0.0127 MDMin: 27 16:07:28 -1132.182430 0.0216 MDMin: 28 16:07:30 -1132.182496 0.0075 MDMin: 29 16:07:30 -1132.182583 0.0074 MDMin: 30 16:07:32 -1132.182700 0.0081 MDMin: 31 16:07:33 -1132.182805 0.0138 MDMin: 32 16:07:34 -1132.182847 0.0062 MDMin: 33 16:07:35 -1132.182889 0.0055 MDMin: 34 16:07:37 -1132.182950 0.0052 MDMin: 35 16:07:38 -1132.183017 0.0080 MDMin: 36 16:07:38 -1132.183053 0.0083 MDMin: 37 16:07:38 -1132.183068 0.0039 MDMin: 38 16:07:39 -1132.183103 0.0037 MDMin: 39 16:07:39 -1132.183150 0.0032 MDMin: 40 16:07:40 -1132.183204 0.0042 MDMin: 41 16:07:41 -1132.183240 0.0126 MDMin: 42 16:07:42 -1132.183244 0.0052 MDMin: 43 16:07:42 -1132.183258 0.0082 MDMin: 44 16:07:43 -1132.183261 0.0035 MDMin: 45 16:07:44 -1132.183272 0.0043 MDMin: 46 16:07:45 -1132.183277 0.0019 MDMin: 47 16:07:46 -1132.183286 0.0017 MDMin: 48 16:07:48 -1132.183298 0.0016 MDMin: 49 16:07:48 -1132.183312 0.0036 MDMin: 50 16:07:49 -1132.183317 0.0028 MDMin: 51 16:07:49 -1132.183318 0.0013 MDMin: 52 16:07:51 -1132.183324 0.0014 MDMin: 53 16:07:52 -1132.183329 0.0017 MDMin: 54 16:07:53 -1132.183333 0.0015 MDMin: 55 16:07:54 -1132.183336 0.0010 Optimization terminated successfully. Current function value: 1132.178656 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6928411785422668 Migration Energy: 0.8785040877232859 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:07:57 -2217.189156 2.2261 MDMin: 1 16:07:58 -2217.530730 1.4598 MDMin: 2 16:07:59 -2217.853817 0.3321 MDMin: 3 16:08:01 -2217.916377 0.3209 MDMin: 4 16:08:03 -2217.941602 0.1292 MDMin: 5 16:08:04 -2217.953352 0.1084 MDMin: 6 16:08:05 -2217.960957 0.0839 MDMin: 7 16:08:06 -2217.964689 0.1085 MDMin: 8 16:08:07 -2217.969423 0.0510 MDMin: 9 16:08:08 -2217.971617 0.0440 MDMin: 10 16:08:10 -2217.973656 0.0537 MDMin: 11 16:08:11 -2217.975148 0.0814 MDMin: 12 16:08:12 -2217.975838 0.0341 MDMin: 13 16:08:13 -2217.976625 0.0355 MDMin: 14 16:08:14 -2217.977553 0.0456 MDMin: 15 16:08:15 -2217.978259 0.0583 MDMin: 16 16:08:16 -2217.978644 0.0283 MDMin: 17 16:08:17 -2217.979140 0.0202 MDMin: 18 16:08:17 -2217.979757 0.0366 MDMin: 19 16:08:17 -2217.980255 0.0420 MDMin: 20 16:08:18 -2217.980512 0.0179 MDMin: 21 16:08:19 -2217.980834 0.0156 MDMin: 22 16:08:20 -2217.981252 0.0207 MDMin: 23 16:08:20 -2217.981620 0.0331 MDMin: 24 16:08:21 -2217.981803 0.0138 MDMin: 25 16:08:23 -2217.981999 0.0116 MDMin: 26 16:08:24 -2217.982265 0.0124 MDMin: 27 16:08:24 -2217.982532 0.0213 MDMin: 28 16:08:25 -2217.982681 0.0136 MDMin: 29 16:08:26 -2217.982789 0.0088 MDMin: 30 16:08:26 -2217.982954 0.0080 MDMin: 31 16:08:28 -2217.983158 0.0113 MDMin: 32 16:08:29 -2217.983306 0.0147 MDMin: 33 16:08:30 -2217.983364 0.0065 MDMin: 34 16:08:30 -2217.983472 0.0062 MDMin: 35 16:08:31 -2217.983624 0.0063 MDMin: 36 16:08:32 -2217.983781 0.0129 MDMin: 37 16:08:33 -2217.983838 0.0090 MDMin: 38 16:08:34 -2217.983859 0.0053 MDMin: 39 16:08:35 -2217.983920 0.0052 MDMin: 40 16:08:36 -2217.983992 0.0061 MDMin: 41 16:08:37 -2217.984045 0.0079 MDMin: 42 16:08:38 -2217.984072 0.0042 MDMin: 43 16:08:39 -2217.984112 0.0041 MDMin: 44 16:08:40 -2217.984166 0.0044 MDMin: 45 16:08:41 -2217.984212 0.0071 MDMin: 46 16:08:42 -2217.984231 0.0034 MDMin: 47 16:08:43 -2217.984254 0.0033 MDMin: 48 16:08:44 -2217.984287 0.0032 MDMin: 49 16:08:44 -2217.984321 0.0049 MDMin: 50 16:08:45 -2217.984338 0.0039 MDMin: 51 16:08:46 -2217.984349 0.0026 MDMin: 52 16:08:47 -2217.984369 0.0025 MDMin: 53 16:08:49 -2217.984397 0.0025 MDMin: 54 16:08:51 -2217.984423 0.0049 MDMin: 55 16:08:52 -2217.984431 0.0023 MDMin: 56 16:08:52 -2217.984438 0.0020 MDMin: 57 16:08:53 -2217.984452 0.0019 MDMin: 58 16:08:54 -2217.984469 0.0018 MDMin: 59 16:08:55 -2217.984486 0.0036 MDMin: 60 16:08:56 -2217.984491 0.0016 MDMin: 61 16:08:57 -2217.984497 0.0015 MDMin: 62 16:08:59 -2217.984506 0.0014 MDMin: 63 16:09:01 -2217.984517 0.0019 MDMin: 64 16:09:01 -2217.984524 0.0022 MDMin: 65 16:09:02 -2217.984526 0.0012 MDMin: 66 16:09:03 -2217.984533 0.0011 MDMin: 67 16:09:05 -2217.984541 0.0011 MDMin: 68 16:09:07 -2217.984549 0.0021 MDMin: 69 16:09:09 -2217.984551 0.0010 Optimization terminated successfully. Current function value: 2217.979821 Iterations: 15 Function evaluations: 30 Formation Energy: 1.692462949068613 Migration Energy: 0.8777181838868273 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:13 -3836.989676 2.2249 MDMin: 1 16:09:13 -3837.330951 1.4590 MDMin: 2 16:09:14 -3837.653866 0.3318 MDMin: 3 16:09:15 -3837.716367 0.3210 MDMin: 4 16:09:16 -3837.741588 0.1286 MDMin: 5 16:09:16 -3837.753312 0.1082 MDMin: 6 16:09:17 -3837.760913 0.0839 MDMin: 7 16:09:18 -3837.764634 0.1084 MDMin: 8 16:09:18 -3837.769375 0.0506 MDMin: 9 16:09:19 -3837.771550 0.0438 MDMin: 10 16:09:20 -3837.773563 0.0536 MDMin: 11 16:09:22 -3837.775011 0.0803 MDMin: 12 16:09:22 -3837.775669 0.0324 MDMin: 13 16:09:23 -3837.776452 0.0349 MDMin: 14 16:09:25 -3837.777369 0.0459 MDMin: 15 16:09:26 -3837.778046 0.0582 MDMin: 16 16:09:27 -3837.778407 0.0262 MDMin: 17 16:09:28 -3837.778901 0.0197 MDMin: 18 16:09:29 -3837.779522 0.0369 MDMin: 19 16:09:30 -3837.780017 0.0443 MDMin: 20 16:09:30 -3837.780258 0.0162 MDMin: 21 16:09:32 -3837.780583 0.0150 MDMin: 22 16:09:33 -3837.781014 0.0204 MDMin: 23 16:09:34 -3837.781393 0.0345 MDMin: 24 16:09:35 -3837.781573 0.0129 MDMin: 25 16:09:36 -3837.781773 0.0111 MDMin: 26 16:09:36 -3837.782054 0.0119 MDMin: 27 16:09:36 -3837.782339 0.0205 MDMin: 28 16:09:37 -3837.782500 0.0135 MDMin: 29 16:09:37 -3837.782615 0.0085 MDMin: 30 16:09:37 -3837.782797 0.0078 MDMin: 31 16:09:37 -3837.783029 0.0100 MDMin: 32 16:09:38 -3837.783207 0.0148 MDMin: 33 16:09:38 -3837.783277 0.0065 MDMin: 34 16:09:38 -3837.783402 0.0063 MDMin: 35 16:09:38 -3837.783579 0.0065 MDMin: 36 16:09:39 -3837.783758 0.0116 MDMin: 37 16:09:39 -3837.783826 0.0068 MDMin: 38 16:09:39 -3837.783871 0.0050 MDMin: 39 16:09:40 -3837.783963 0.0048 MDMin: 40 16:09:40 -3837.784096 0.0045 MDMin: 41 16:09:41 -3837.784255 0.0047 MDMin: 42 16:09:41 -3837.784376 0.0143 MDMin: 43 16:09:43 -3837.784394 0.0047 MDMin: 44 16:09:44 -3837.784456 0.0061 MDMin: 45 16:09:45 -3837.784486 0.0038 MDMin: 46 16:09:46 -3837.784523 0.0034 MDMin: 47 16:09:47 -3837.784575 0.0037 MDMin: 48 16:09:48 -3837.784627 0.0049 MDMin: 49 16:09:49 -3837.784655 0.0038 MDMin: 50 16:09:50 -3837.784676 0.0029 MDMin: 51 16:09:50 -3837.784710 0.0029 MDMin: 52 16:09:51 -3837.784754 0.0031 MDMin: 53 16:09:52 -3837.784788 0.0049 MDMin: 54 16:09:53 -3837.784802 0.0025 MDMin: 55 16:09:54 -3837.784825 0.0024 MDMin: 56 16:09:55 -3837.784858 0.0023 MDMin: 57 16:09:55 -3837.784892 0.0041 MDMin: 58 16:09:57 -3837.784906 0.0026 MDMin: 59 16:09:58 -3837.784915 0.0020 MDMin: 60 16:09:58 -3837.784934 0.0020 MDMin: 61 16:10:00 -3837.784961 0.0019 MDMin: 62 16:10:01 -3837.784992 0.0024 MDMin: 63 16:10:02 -3837.785011 0.0048 MDMin: 64 16:10:03 -3837.785015 0.0021 MDMin: 65 16:10:05 -3837.785027 0.0025 MDMin: 66 16:10:06 -3837.785033 0.0015 MDMin: 67 16:10:06 -3837.785043 0.0015 MDMin: 68 16:10:07 -3837.785058 0.0015 MDMin: 69 16:10:09 -3837.785072 0.0025 MDMin: 70 16:10:11 -3837.785077 0.0014 MDMin: 71 16:10:12 -3837.785083 0.0013 MDMin: 72 16:10:12 -3837.785091 0.0012 MDMin: 73 16:10:13 -3837.785103 0.0013 MDMin: 74 16:10:13 -3837.785112 0.0022 MDMin: 75 16:10:15 -3837.785115 0.0011 MDMin: 76 16:10:15 -3837.785121 0.0010 MDMin: 77 16:10:16 -3837.785131 0.0010 MDMin: 78 16:10:17 -3837.785142 0.0014 MDMin: 79 16:10:19 -3837.785148 0.0020 MDMin: 80 16:10:20 -3837.785149 0.0009 Optimization terminated successfully. Current function value: 3837.780384 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6923234062292067 Migration Energy: 0.8772967488580434 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8785040877232859, 1.6928411785422668] [5, 0.8777181838868273, 1.692462949068613] [6, 0.8772967488580434, 1.6923234062292067] [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: [0.8785040877232859, 0.8777181838868273] Fitting Results: (array([0.87689363, 0.10306936]), 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: [0.8777181838868273, 0.8772967488580434] Fitting Results: (array([0.87671785, 0.12504116]), 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: [0.8785040877232859, 0.8777181838868273, 0.8772967488580434] Fitting Results: (array([0.87681632, 0.10865674]), array([1.67457143e-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: [1.6928411785422668, 1.692462949068613] Fitting Results: (array([1.69206612, 0.04960387]), 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: [1.692462949068613, 1.6923234062292067] Fitting Results: (array([1.69213173, 0.04140282]), 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: [1.6928411785422668, 1.692462949068613, 1.6923234062292067] Fitting Results: (array([1.69209497, 0.04751836]), array([2.33297731e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8767178545877361, 9.846691313386557e-05] Vacancy Formation Energy: [1.6921317265047482, 3.675308021211521e-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" 0.8767178545877361 "source-unit" "eV" "source-std-uncert-value" 9.846691313386557e-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" 3.5200000628829002 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000628829002 "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" 1.6921317265047482 "source-unit" "eV" "source-std-uncert-value" 3.675308021211521e-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" 3.5200000628829002 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000628829002 "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" -17.800000021065575 "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" 3.5200000628829002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000628829002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000628829002 "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" ] } } ]