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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 fcc [3.5192944586277033] 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 16:02:53 -1131.383125 1.7891 MDMin: 1 16:02:53 -1131.620161 1.2185 MDMin: 2 16:02:53 -1131.889647 0.2592 MDMin: 3 16:02:54 -1131.956774 0.2351 MDMin: 4 16:02:54 -1131.980459 0.0999 MDMin: 5 16:02:54 -1131.993840 0.0807 MDMin: 6 16:02:54 -1132.004537 0.0736 MDMin: 7 16:02:54 -1132.008933 0.1379 MDMin: 8 16:02:54 -1132.011060 0.0470 MDMin: 9 16:02:54 -1132.014134 0.0541 MDMin: 10 16:02:54 -1132.016530 0.0683 MDMin: 11 16:02:54 -1132.017794 0.0423 MDMin: 12 16:02:54 -1132.018901 0.0479 MDMin: 13 16:02:54 -1132.020117 0.0406 MDMin: 14 16:02:55 -1132.021090 0.0481 MDMin: 15 16:02:55 -1132.021689 0.0332 MDMin: 16 16:02:55 -1132.022288 0.0252 MDMin: 17 16:02:55 -1132.022965 0.0298 MDMin: 18 16:02:55 -1132.023504 0.0331 MDMin: 19 16:02:55 -1132.023859 0.0192 MDMin: 20 16:02:55 -1132.024244 0.0197 MDMin: 21 16:02:55 -1132.024685 0.0218 MDMin: 22 16:02:56 -1132.025006 0.0247 MDMin: 23 16:02:56 -1132.025214 0.0135 MDMin: 24 16:02:56 -1132.025463 0.0145 MDMin: 25 16:02:56 -1132.025751 0.0181 MDMin: 26 16:02:56 -1132.025935 0.0180 MDMin: 27 16:02:56 -1132.026052 0.0096 MDMin: 28 16:02:57 -1132.026213 0.0106 MDMin: 29 16:02:57 -1132.026409 0.0149 MDMin: 30 16:02:57 -1132.026514 0.0140 MDMin: 31 16:02:57 -1132.026571 0.0071 MDMin: 32 16:02:58 -1132.026679 0.0073 MDMin: 33 16:02:58 -1132.026825 0.0098 MDMin: 34 16:02:59 -1132.026910 0.0152 MDMin: 35 16:03:00 -1132.026932 0.0055 MDMin: 36 16:03:01 -1132.026999 0.0060 MDMin: 37 16:03:01 -1132.027063 0.0104 MDMin: 38 16:03:02 -1132.027084 0.0048 MDMin: 39 16:03:02 -1132.027102 0.0041 MDMin: 40 16:03:03 -1132.027137 0.0038 MDMin: 41 16:03:04 -1132.027175 0.0067 MDMin: 42 16:03:04 -1132.027191 0.0057 MDMin: 43 16:03:05 -1132.027198 0.0029 MDMin: 44 16:03:06 -1132.027216 0.0029 MDMin: 45 16:03:06 -1132.027240 0.0046 MDMin: 46 16:03:07 -1132.027251 0.0052 MDMin: 47 16:03:08 -1132.027255 0.0023 MDMin: 48 16:03:09 -1132.027265 0.0023 MDMin: 49 16:03:09 -1132.027277 0.0039 MDMin: 50 16:03:10 -1132.027281 0.0024 MDMin: 51 16:03:10 -1132.027284 0.0018 MDMin: 52 16:03:11 -1132.027289 0.0018 MDMin: 53 16:03:12 -1132.027297 0.0019 MDMin: 54 16:03:13 -1132.027305 0.0030 MDMin: 55 16:03:14 -1132.027308 0.0020 MDMin: 56 16:03:15 -1132.027309 0.0014 MDMin: 57 16:03:15 -1132.027311 0.0014 MDMin: 58 16:03:16 -1132.027314 0.0016 MDMin: 59 16:03:17 -1132.027316 0.0014 MDMin: 60 16:03:18 -1132.027316 0.0011 MDMin: 61 16:03:18 -1132.027318 0.0012 MDMin: 62 16:03:20 -1132.027320 0.0013 MDMin: 63 16:03:20 -1132.027321 0.0012 MDMin: 64 16:03:21 -1132.027321 0.0010 Optimization terminated successfully. Current function value: 1132.026365 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4816590896039088 Migration Energy: 1.176239663503793 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:25 -2217.120350 1.7886 MDMin: 1 16:03:25 -2217.357337 1.2182 MDMin: 2 16:03:25 -2217.626760 0.2591 MDMin: 3 16:03:26 -2217.693896 0.2350 MDMin: 4 16:03:26 -2217.717595 0.1002 MDMin: 5 16:03:26 -2217.730973 0.0802 MDMin: 6 16:03:26 -2217.741316 0.0738 MDMin: 7 16:03:26 -2217.745525 0.1215 MDMin: 8 16:03:26 -2217.747363 0.0443 MDMin: 9 16:03:27 -2217.750292 0.0478 MDMin: 10 16:03:27 -2217.752710 0.0693 MDMin: 11 16:03:27 -2217.753974 0.0439 MDMin: 12 16:03:27 -2217.755058 0.0394 MDMin: 13 16:03:28 -2217.756355 0.0365 MDMin: 14 16:03:30 -2217.757495 0.0438 MDMin: 15 16:03:31 -2217.758178 0.0345 MDMin: 16 16:03:31 -2217.758822 0.0238 MDMin: 17 16:03:32 -2217.759628 0.0287 MDMin: 18 16:03:34 -2217.760357 0.0353 MDMin: 19 16:03:34 -2217.760817 0.0217 MDMin: 20 16:03:36 -2217.761260 0.0195 MDMin: 21 16:03:36 -2217.761830 0.0193 MDMin: 22 16:03:37 -2217.762340 0.0295 MDMin: 23 16:03:38 -2217.762656 0.0161 MDMin: 24 16:03:39 -2217.762962 0.0156 MDMin: 25 16:03:40 -2217.763369 0.0156 MDMin: 26 16:03:41 -2217.763730 0.0234 MDMin: 27 16:03:42 -2217.763949 0.0129 MDMin: 28 16:03:43 -2217.764159 0.0124 MDMin: 29 16:03:44 -2217.764450 0.0124 MDMin: 30 16:03:45 -2217.764706 0.0183 MDMin: 31 16:03:46 -2217.764858 0.0105 MDMin: 32 16:03:47 -2217.765004 0.0100 MDMin: 33 16:03:48 -2217.765208 0.0098 MDMin: 34 16:03:48 -2217.765395 0.0144 MDMin: 35 16:03:49 -2217.765501 0.0087 MDMin: 36 16:03:51 -2217.765601 0.0081 MDMin: 37 16:03:51 -2217.765745 0.0078 MDMin: 38 16:03:53 -2217.765881 0.0113 MDMin: 39 16:03:55 -2217.765957 0.0072 MDMin: 40 16:03:56 -2217.766023 0.0067 MDMin: 41 16:03:57 -2217.766124 0.0064 MDMin: 42 16:03:58 -2217.766227 0.0089 MDMin: 43 16:03:58 -2217.766282 0.0059 MDMin: 44 16:03:59 -2217.766324 0.0055 MDMin: 45 16:04:00 -2217.766395 0.0052 MDMin: 46 16:04:01 -2217.766477 0.0069 MDMin: 47 16:04:02 -2217.766521 0.0062 MDMin: 48 16:04:03 -2217.766544 0.0045 MDMin: 49 16:04:04 -2217.766595 0.0042 MDMin: 50 16:04:05 -2217.766670 0.0042 MDMin: 51 16:04:06 -2217.766732 0.0085 MDMin: 52 16:04:07 -2217.766748 0.0033 MDMin: 53 16:04:08 -2217.766769 0.0032 MDMin: 54 16:04:09 -2217.766803 0.0033 MDMin: 55 16:04:10 -2217.766839 0.0052 MDMin: 56 16:04:10 -2217.766852 0.0031 MDMin: 57 16:04:11 -2217.766860 0.0026 MDMin: 58 16:04:12 -2217.766879 0.0025 MDMin: 59 16:04:13 -2217.766909 0.0022 MDMin: 60 16:04:13 -2217.766938 0.0045 MDMin: 61 16:04:14 -2217.766946 0.0029 MDMin: 62 16:04:15 -2217.766950 0.0019 MDMin: 63 16:04:16 -2217.766962 0.0019 MDMin: 64 16:04:17 -2217.766975 0.0024 MDMin: 65 16:04:18 -2217.766984 0.0031 MDMin: 66 16:04:18 -2217.766986 0.0016 MDMin: 67 16:04:19 -2217.766993 0.0015 MDMin: 68 16:04:20 -2217.767002 0.0023 MDMin: 69 16:04:21 -2217.767006 0.0017 MDMin: 70 16:04:23 -2217.767008 0.0013 MDMin: 71 16:04:24 -2217.767012 0.0014 MDMin: 72 16:04:25 -2217.767020 0.0015 MDMin: 73 16:04:26 -2217.767027 0.0019 MDMin: 74 16:04:27 -2217.767031 0.0021 MDMin: 75 16:04:28 -2217.767032 0.0010 MDMin: 76 16:04:29 -2217.767034 0.0012 MDMin: 77 16:04:30 -2217.767037 0.0015 MDMin: 78 16:04:31 -2217.767038 0.0009 Optimization terminated successfully. Current function value: 2217.766112 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4815553022772292 Migration Energy: 1.1736951659122496 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:04:33 -3836.826297 1.7894 MDMin: 1 16:04:34 -3837.063413 1.2187 MDMin: 2 16:04:34 -3837.332914 0.2591 MDMin: 3 16:04:36 -3837.400046 0.2351 MDMin: 4 16:04:37 -3837.423760 0.1001 MDMin: 5 16:04:38 -3837.437152 0.0802 MDMin: 6 16:04:40 -3837.447554 0.0741 MDMin: 7 16:04:41 -3837.451766 0.1233 MDMin: 8 16:04:42 -3837.453558 0.0441 MDMin: 9 16:04:43 -3837.456458 0.0475 MDMin: 10 16:04:44 -3837.458778 0.0705 MDMin: 11 16:04:45 -3837.459995 0.0405 MDMin: 12 16:04:45 -3837.461081 0.0374 MDMin: 13 16:04:47 -3837.462336 0.0360 MDMin: 14 16:04:47 -3837.463422 0.0432 MDMin: 15 16:04:48 -3837.464100 0.0344 MDMin: 16 16:04:48 -3837.464752 0.0237 MDMin: 17 16:04:49 -3837.465530 0.0292 MDMin: 18 16:04:50 -3837.466219 0.0331 MDMin: 19 16:04:51 -3837.466680 0.0209 MDMin: 20 16:04:52 -3837.467142 0.0197 MDMin: 21 16:04:53 -3837.467707 0.0198 MDMin: 22 16:04:54 -3837.468201 0.0279 MDMin: 23 16:04:55 -3837.468532 0.0159 MDMin: 24 16:04:56 -3837.468868 0.0159 MDMin: 25 16:04:57 -3837.469289 0.0163 MDMin: 26 16:04:58 -3837.469653 0.0225 MDMin: 27 16:04:59 -3837.469896 0.0128 MDMin: 28 16:05:00 -3837.470145 0.0128 MDMin: 29 16:05:01 -3837.470463 0.0133 MDMin: 30 16:05:02 -3837.470736 0.0180 MDMin: 31 16:05:03 -3837.470917 0.0108 MDMin: 32 16:05:04 -3837.471104 0.0104 MDMin: 33 16:05:05 -3837.471348 0.0109 MDMin: 34 16:05:06 -3837.471556 0.0145 MDMin: 35 16:05:07 -3837.471691 0.0092 MDMin: 36 16:05:08 -3837.471835 0.0086 MDMin: 37 16:05:09 -3837.472022 0.0090 MDMin: 38 16:05:10 -3837.472183 0.0119 MDMin: 39 16:05:11 -3837.472285 0.0079 MDMin: 40 16:05:12 -3837.472396 0.0074 MDMin: 41 16:05:13 -3837.472541 0.0075 MDMin: 42 16:05:14 -3837.472666 0.0098 MDMin: 43 16:05:15 -3837.472744 0.0068 MDMin: 44 16:05:16 -3837.472829 0.0064 MDMin: 45 16:05:17 -3837.472943 0.0063 MDMin: 46 16:05:18 -3837.473040 0.0081 MDMin: 47 16:05:19 -3837.473100 0.0059 MDMin: 48 16:05:20 -3837.473167 0.0055 MDMin: 49 16:05:21 -3837.473256 0.0054 MDMin: 50 16:05:22 -3837.473332 0.0068 MDMin: 51 16:05:24 -3837.473378 0.0051 MDMin: 52 16:05:25 -3837.473430 0.0048 MDMin: 53 16:05:26 -3837.473500 0.0047 MDMin: 54 16:05:28 -3837.473559 0.0058 MDMin: 55 16:05:29 -3837.473595 0.0044 MDMin: 56 16:05:30 -3837.473636 0.0041 MDMin: 57 16:05:30 -3837.473691 0.0041 MDMin: 58 16:05:31 -3837.473738 0.0049 MDMin: 59 16:05:32 -3837.473766 0.0038 MDMin: 60 16:05:33 -3837.473798 0.0036 MDMin: 61 16:05:34 -3837.473841 0.0035 MDMin: 62 16:05:35 -3837.473878 0.0044 MDMin: 63 16:05:35 -3837.473899 0.0033 MDMin: 64 16:05:36 -3837.473925 0.0031 MDMin: 65 16:05:38 -3837.473959 0.0032 MDMin: 66 16:05:39 -3837.473988 0.0039 MDMin: 67 16:05:40 -3837.474005 0.0028 MDMin: 68 16:05:41 -3837.474025 0.0027 MDMin: 69 16:05:42 -3837.474052 0.0028 MDMin: 70 16:05:43 -3837.474074 0.0035 MDMin: 71 16:05:44 -3837.474087 0.0024 MDMin: 72 16:05:45 -3837.474103 0.0023 MDMin: 73 16:05:46 -3837.474125 0.0025 MDMin: 74 16:05:46 -3837.474143 0.0031 MDMin: 75 16:05:48 -3837.474153 0.0021 MDMin: 76 16:05:49 -3837.474165 0.0020 MDMin: 77 16:05:49 -3837.474182 0.0023 MDMin: 78 16:05:50 -3837.474196 0.0028 MDMin: 79 16:05:52 -3837.474204 0.0018 MDMin: 80 16:05:52 -3837.474214 0.0018 MDMin: 81 16:05:53 -3837.474228 0.0020 MDMin: 82 16:05:55 -3837.474239 0.0025 MDMin: 83 16:05:55 -3837.474245 0.0015 MDMin: 84 16:05:56 -3837.474253 0.0016 MDMin: 85 16:05:57 -3837.474264 0.0018 MDMin: 86 16:05:58 -3837.474273 0.0023 MDMin: 87 16:05:59 -3837.474277 0.0013 MDMin: 88 16:05:59 -3837.474284 0.0014 MDMin: 89 16:06:00 -3837.474293 0.0016 MDMin: 90 16:06:01 -3837.474300 0.0021 MDMin: 91 16:06:03 -3837.474303 0.0012 MDMin: 92 16:06:05 -3837.474308 0.0012 MDMin: 93 16:06:06 -3837.474316 0.0014 MDMin: 94 16:06:06 -3837.474322 0.0020 MDMin: 95 16:06:06 -3837.474325 0.0010 MDMin: 96 16:06:06 -3837.474329 0.0012 MDMin: 97 16:06:07 -3837.474335 0.0012 MDMin: 98 16:06:08 -3837.474340 0.0020 MDMin: 99 16:06:09 -3837.474342 0.0010 Optimization terminated successfully. Current function value: 3837.473427 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4815195002906876 Migration Energy: 1.1725799351766 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.176239663503793, 1.4816590896039088] [5, 1.1736951659122496, 1.4815553022772292] [6, 1.1725799351766, 1.4815195002906876] [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: [1.176239663503793, 1.1736951659122496] Fitting Results: (array([1.17102553, 0.3337046 ]), 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: [1.1736951659122496, 1.1725799351766] Fitting Results: (array([1.17104802, 0.33089264]), 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: [1.176239663503793, 1.1736951659122496, 1.1725799351766] Fitting Results: (array([1.17103542, 0.33298952]), array([2.74278877e-11]), 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: [1.4816590896039088, 1.4815553022772292] Fitting Results: (array([1.48144641, 0.01361145]), 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: [1.4815553022772292, 1.4815195002906876] Fitting Results: (array([1.48147032, 0.01062257]), 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: [1.4816590896039088, 1.4815553022772292, 1.4815195002906876] Fitting Results: (array([1.48145693, 0.01285139]), array([3.09877909e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1710480248254334, 1.2601860458927305e-05] Vacancy Formation Energy: [1.4814703217377458, 1.3394724728499341e-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" 1.1710480248254334 "source-unit" "eV" "source-std-uncert-value" 1.2601860458927305e-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" 3.5192944586277033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192944586277033 "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" 1.4814703217377458 "source-unit" "eV" "source-std-uncert-value" 1.3394724728499341e-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" 3.5192944586277033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192944586277033 "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" -17.798968838558473 "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" 3.5192944586277033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5192944586277033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5192944586277033 "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" ] } } ]