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 Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 fcc [3.520013600587845] 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 16:15:56 -1131.176682 1.5763 MDMin: 1 16:15:57 -1131.365584 1.1725 MDMin: 2 16:15:59 -1131.624077 0.3169 MDMin: 3 16:16:00 -1131.714861 0.1468 MDMin: 4 16:16:01 -1131.730468 0.1678 MDMin: 5 16:16:02 -1131.743522 0.0761 MDMin: 6 16:16:04 -1131.750552 0.0589 MDMin: 7 16:16:06 -1131.757075 0.0661 MDMin: 8 16:16:07 -1131.760617 0.0873 MDMin: 9 16:16:08 -1131.762375 0.0371 MDMin: 10 16:16:10 -1131.764246 0.0535 MDMin: 11 16:16:11 -1131.765768 0.1008 MDMin: 12 16:16:13 -1131.766473 0.0600 MDMin: 13 16:16:15 -1131.767002 0.0317 MDMin: 14 16:16:17 -1131.767696 0.0405 MDMin: 15 16:16:18 -1131.768423 0.0435 MDMin: 16 16:16:19 -1131.768852 0.0416 MDMin: 17 16:16:19 -1131.769171 0.0220 MDMin: 18 16:16:21 -1131.769607 0.0207 MDMin: 19 16:16:22 -1131.770093 0.0405 MDMin: 20 16:16:23 -1131.770379 0.0307 MDMin: 21 16:16:24 -1131.770546 0.0136 MDMin: 22 16:16:26 -1131.770831 0.0135 MDMin: 23 16:16:27 -1131.771186 0.0258 MDMin: 24 16:16:28 -1131.771413 0.0321 MDMin: 25 16:16:29 -1131.771489 0.0106 MDMin: 26 16:16:31 -1131.771676 0.0095 MDMin: 27 16:16:33 -1131.771930 0.0106 MDMin: 28 16:16:34 -1131.772152 0.0351 MDMin: 29 16:16:35 -1131.772200 0.0076 MDMin: 30 16:16:37 -1131.772261 0.0066 MDMin: 31 16:16:39 -1131.772351 0.0070 MDMin: 32 16:16:41 -1131.772451 0.0142 MDMin: 33 16:16:42 -1131.772496 0.0123 MDMin: 34 16:16:43 -1131.772513 0.0053 MDMin: 35 16:16:44 -1131.772558 0.0046 MDMin: 36 16:16:44 -1131.772619 0.0085 MDMin: 37 16:16:45 -1131.772653 0.0119 MDMin: 38 16:16:46 -1131.772665 0.0037 MDMin: 39 16:16:48 -1131.772697 0.0040 MDMin: 40 16:16:49 -1131.772727 0.0074 MDMin: 41 16:16:50 -1131.772745 0.0068 MDMin: 42 16:16:51 -1131.772753 0.0029 MDMin: 43 16:16:52 -1131.772772 0.0026 MDMin: 44 16:16:53 -1131.772796 0.0032 MDMin: 45 16:16:55 -1131.772819 0.0065 MDMin: 46 16:16:56 -1131.772828 0.0042 MDMin: 47 16:16:58 -1131.772832 0.0020 MDMin: 48 16:17:00 -1131.772841 0.0021 MDMin: 49 16:17:02 -1131.772852 0.0034 MDMin: 50 16:17:04 -1131.772858 0.0032 MDMin: 51 16:17:05 -1131.772861 0.0015 MDMin: 52 16:17:07 -1131.772867 0.0014 MDMin: 53 16:17:10 -1131.772876 0.0014 MDMin: 54 16:17:13 -1131.772884 0.0032 MDMin: 55 16:17:17 -1131.772886 0.0011 MDMin: 56 16:17:19 -1131.772889 0.0010 MDMin: 57 16:17:22 -1131.772895 0.0015 MDMin: 58 16:17:25 -1131.772900 0.0030 MDMin: 59 16:17:28 -1131.772901 0.0010 Optimization terminated successfully. Current function value: 1131.765827 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5708939709538754 Migration Energy: 1.1895478629539866 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:17:40 -2216.762217 1.5768 MDMin: 1 16:17:45 -2216.951236 1.1727 MDMin: 2 16:17:49 -2217.209787 0.3167 MDMin: 3 16:17:54 -2217.300537 0.1468 MDMin: 4 16:17:57 -2217.316231 0.1679 MDMin: 5 16:18:01 -2217.329350 0.0761 MDMin: 6 16:18:03 -2217.336317 0.0590 MDMin: 7 16:18:04 -2217.342652 0.0670 MDMin: 8 16:18:07 -2217.345949 0.0866 MDMin: 9 16:18:11 -2217.347477 0.0366 MDMin: 10 16:18:13 -2217.349314 0.0457 MDMin: 11 16:18:15 -2217.350831 0.0923 MDMin: 12 16:18:17 -2217.351631 0.0657 MDMin: 13 16:18:18 -2217.352174 0.0334 MDMin: 14 16:18:21 -2217.352871 0.0413 MDMin: 15 16:18:22 -2217.353629 0.0412 MDMin: 16 16:18:24 -2217.354137 0.0455 MDMin: 17 16:18:26 -2217.354507 0.0266 MDMin: 18 16:18:28 -2217.354988 0.0234 MDMin: 19 16:18:31 -2217.355546 0.0438 MDMin: 20 16:18:35 -2217.355920 0.0366 MDMin: 21 16:18:39 -2217.356162 0.0172 MDMin: 22 16:18:41 -2217.356502 0.0157 MDMin: 23 16:18:43 -2217.356929 0.0287 MDMin: 24 16:18:47 -2217.357225 0.0299 MDMin: 25 16:18:50 -2217.357376 0.0109 MDMin: 26 16:18:53 -2217.357619 0.0114 MDMin: 27 16:18:57 -2217.357955 0.0165 MDMin: 28 16:19:00 -2217.358210 0.0255 MDMin: 29 16:19:04 -2217.358304 0.0088 MDMin: 30 16:19:07 -2217.358473 0.0086 MDMin: 31 16:19:09 -2217.358717 0.0090 MDMin: 32 16:19:12 -2217.358946 0.0201 MDMin: 33 16:19:15 -2217.359017 0.0069 MDMin: 34 16:19:19 -2217.359087 0.0069 MDMin: 35 16:19:22 -2217.359209 0.0061 MDMin: 36 16:19:26 -2217.359357 0.0094 MDMin: 37 16:19:30 -2217.359441 0.0127 MDMin: 38 16:19:33 -2217.359472 0.0053 MDMin: 39 16:19:36 -2217.359552 0.0053 MDMin: 40 16:19:37 -2217.359655 0.0064 MDMin: 41 16:19:40 -2217.359735 0.0115 MDMin: 42 16:19:45 -2217.359757 0.0045 MDMin: 43 16:19:49 -2217.359810 0.0040 MDMin: 44 16:19:54 -2217.359881 0.0046 MDMin: 45 16:19:57 -2217.359946 0.0110 MDMin: 46 16:19:59 -2217.359962 0.0035 MDMin: 47 16:20:01 -2217.359991 0.0033 MDMin: 48 16:20:04 -2217.360030 0.0034 MDMin: 49 16:20:06 -2217.360071 0.0084 MDMin: 50 16:20:08 -2217.360085 0.0030 MDMin: 51 16:20:09 -2217.360098 0.0027 MDMin: 52 16:20:11 -2217.360120 0.0025 MDMin: 53 16:20:12 -2217.360147 0.0033 MDMin: 54 16:20:15 -2217.360164 0.0048 MDMin: 55 16:20:17 -2217.360171 0.0022 MDMin: 56 16:20:19 -2217.360187 0.0021 MDMin: 57 16:20:21 -2217.360207 0.0025 MDMin: 58 16:20:23 -2217.360224 0.0051 MDMin: 59 16:20:24 -2217.360229 0.0018 MDMin: 60 16:20:26 -2217.360239 0.0016 MDMin: 61 16:20:27 -2217.360252 0.0019 MDMin: 62 16:20:29 -2217.360265 0.0044 MDMin: 63 16:20:32 -2217.360268 0.0014 MDMin: 64 16:20:34 -2217.360274 0.0013 MDMin: 65 16:20:36 -2217.360282 0.0014 MDMin: 66 16:20:39 -2217.360290 0.0023 MDMin: 67 16:20:40 -2217.360293 0.0012 MDMin: 68 16:20:43 -2217.360296 0.0011 MDMin: 69 16:20:45 -2217.360302 0.0012 MDMin: 70 16:20:48 -2217.360308 0.0021 MDMin: 71 16:20:50 -2217.360312 0.0022 MDMin: 72 16:20:51 -2217.360314 0.0010 MDMin: 73 16:20:53 -2217.360317 0.0009 Optimization terminated successfully. Current function value: 2217.353218 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5706938909752353 Migration Energy: 1.1882776289303365 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:21:08 -3836.243295 1.5757 MDMin: 1 16:21:10 -3836.432134 1.1720 MDMin: 2 16:21:13 -3836.690504 0.3166 MDMin: 3 16:21:16 -3836.781192 0.1470 MDMin: 4 16:21:19 -3836.796871 0.1675 MDMin: 5 16:21:22 -3836.809957 0.0761 MDMin: 6 16:21:23 -3836.816926 0.0591 MDMin: 7 16:21:24 -3836.823272 0.0669 MDMin: 8 16:21:25 -3836.826546 0.0870 MDMin: 9 16:21:26 -3836.828007 0.0368 MDMin: 10 16:21:27 -3836.829809 0.0449 MDMin: 11 16:21:28 -3836.831257 0.0878 MDMin: 12 16:21:29 -3836.832045 0.0620 MDMin: 13 16:21:31 -3836.832584 0.0343 MDMin: 14 16:21:34 -3836.833240 0.0413 MDMin: 15 16:21:35 -3836.833938 0.0389 MDMin: 16 16:21:36 -3836.834427 0.0425 MDMin: 17 16:21:37 -3836.834800 0.0276 MDMin: 18 16:21:38 -3836.835258 0.0238 MDMin: 19 16:21:39 -3836.835773 0.0419 MDMin: 20 16:21:41 -3836.836136 0.0334 MDMin: 21 16:21:42 -3836.836393 0.0200 MDMin: 22 16:21:43 -3836.836725 0.0175 MDMin: 23 16:21:44 -3836.837123 0.0293 MDMin: 24 16:21:45 -3836.837411 0.0275 MDMin: 25 16:21:46 -3836.837589 0.0124 MDMin: 26 16:21:49 -3836.837833 0.0118 MDMin: 27 16:21:52 -3836.838147 0.0186 MDMin: 28 16:21:54 -3836.838387 0.0228 MDMin: 29 16:21:57 -3836.838511 0.0086 MDMin: 30 16:22:00 -3836.838691 0.0093 MDMin: 31 16:22:02 -3836.838938 0.0129 MDMin: 32 16:22:04 -3836.839142 0.0180 MDMin: 33 16:22:07 -3836.839233 0.0071 MDMin: 34 16:22:09 -3836.839362 0.0076 MDMin: 35 16:22:11 -3836.839545 0.0091 MDMin: 36 16:22:13 -3836.839711 0.0141 MDMin: 37 16:22:16 -3836.839783 0.0060 MDMin: 38 16:22:18 -3836.839870 0.0063 MDMin: 39 16:22:20 -3836.839995 0.0064 MDMin: 40 16:22:23 -3836.840126 0.0105 MDMin: 41 16:22:25 -3836.840192 0.0073 MDMin: 42 16:22:26 -3836.840247 0.0053 MDMin: 43 16:22:29 -3836.840333 0.0046 MDMin: 44 16:22:31 -3836.840440 0.0074 MDMin: 45 16:22:33 -3836.840516 0.0106 MDMin: 46 16:22:35 -3836.840549 0.0044 MDMin: 47 16:22:37 -3836.840613 0.0040 MDMin: 48 16:22:39 -3836.840707 0.0043 MDMin: 49 16:22:42 -3836.840807 0.0123 MDMin: 50 16:22:44 -3836.840840 0.0061 MDMin: 51 16:22:46 -3836.840859 0.0035 MDMin: 52 16:22:47 -3836.840905 0.0032 MDMin: 53 16:22:50 -3836.840976 0.0033 MDMin: 54 16:22:52 -3836.841054 0.0089 MDMin: 55 16:22:54 -3836.841090 0.0119 MDMin: 56 16:22:56 -3836.841100 0.0040 MDMin: 57 16:22:58 -3836.841134 0.0064 MDMin: 58 16:23:01 -3836.841158 0.0054 MDMin: 59 16:23:03 -3836.841174 0.0027 MDMin: 60 16:23:04 -3836.841197 0.0028 MDMin: 61 16:23:05 -3836.841227 0.0044 MDMin: 62 16:23:06 -3836.841249 0.0049 MDMin: 63 16:23:07 -3836.841261 0.0022 MDMin: 64 16:23:08 -3836.841279 0.0023 MDMin: 65 16:23:09 -3836.841303 0.0034 MDMin: 66 16:23:10 -3836.841323 0.0050 MDMin: 67 16:23:11 -3836.841333 0.0019 MDMin: 68 16:23:12 -3836.841347 0.0020 MDMin: 69 16:23:13 -3836.841366 0.0026 MDMin: 70 16:23:14 -3836.841384 0.0043 MDMin: 71 16:23:15 -3836.841391 0.0017 MDMin: 72 16:23:15 -3836.841401 0.0018 MDMin: 73 16:23:17 -3836.841415 0.0018 MDMin: 74 16:23:18 -3836.841429 0.0028 MDMin: 75 16:23:20 -3836.841436 0.0018 MDMin: 76 16:23:21 -3836.841443 0.0015 MDMin: 77 16:23:23 -3836.841453 0.0014 MDMin: 78 16:23:25 -3836.841465 0.0019 MDMin: 79 16:23:28 -3836.841473 0.0022 MDMin: 80 16:23:31 -3836.841477 0.0013 MDMin: 81 16:23:33 -3836.841485 0.0012 MDMin: 82 16:23:35 -3836.841496 0.0012 MDMin: 83 16:23:37 -3836.841509 0.0022 MDMin: 84 16:23:38 -3836.841513 0.0014 MDMin: 85 16:23:40 -3836.841515 0.0011 MDMin: 86 16:23:41 -3836.841521 0.0010 MDMin: 87 16:23:43 -3836.841530 0.0010 MDMin: 88 16:23:45 -3836.841538 0.0019 MDMin: 89 16:23:48 -3836.841541 0.0010 Optimization terminated successfully. Current function value: 3836.834423 Iterations: 16 Function evaluations: 32 Formation Energy: 1.570617047048927 Migration Energy: 1.1877835012737705 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1895478629539866, 1.5708939709538754] [5, 1.1882776289303365, 1.5706938909752353] [6, 1.1877835012737705, 1.570617047048927] [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: [1.1895478629539866, 1.1882776289303365] Fitting Results: (array([1.18694492, 0.16658807]), 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: [1.1882776289303365, 1.1877835012737705] Fitting Results: (array([1.18710475, 0.1466093 ]), 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: [1.1895478629539866, 1.1882776289303365, 1.1877835012737705] Fitting Results: (array([1.18701522, 0.16150751]), array([1.38455231e-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: [1.5708939709538754, 1.5706938909752353] Fitting Results: (array([1.57048397, 0.02624 ]), 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: [1.5706938909752353, 1.570617047048927] Fitting Results: (array([1.57051149, 0.02279985]), 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: [1.5708939709538754, 1.5706938909752353, 1.570617047048927] Fitting Results: (array([1.57049608, 0.02536517]), array([4.10513202e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1871047544927735, 8.95350681255902e-05] Vacancy Formation Energy: [1.5705114922050971, 1.541707726859798e-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" 1.1871047544927735 "source-unit" "eV" "source-std-uncert-value" 8.95350681255902e-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" 3.520013600587845 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013600587845 "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" 1.5705114922050971 "source-unit" "eV" "source-std-uncert-value" 1.541707726859798e-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" 3.520013600587845 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013600587845 "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" -17.796490493545356 "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" 3.520013600587845 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520013600587845 "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" ] } } ]