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 MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 fcc [3.5213917568326] 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 16:12:11 -1131.465520 1.9570 MDMin: 1 16:12:11 -1131.730818 1.2859 MDMin: 2 16:12:13 -1131.986692 0.2916 MDMin: 3 16:12:14 -1132.039848 0.2822 MDMin: 4 16:12:15 -1132.058916 0.1329 MDMin: 5 16:12:16 -1132.068431 0.1024 MDMin: 6 16:12:17 -1132.074049 0.1443 MDMin: 7 16:12:18 -1132.077315 0.2161 MDMin: 8 16:12:18 -1132.078275 0.0522 MDMin: 9 16:12:19 -1132.079876 0.0683 MDMin: 10 16:12:20 -1132.081458 0.1079 MDMin: 11 16:12:21 -1132.082235 0.0880 MDMin: 12 16:12:23 -1132.082688 0.0272 MDMin: 13 16:12:24 -1132.083483 0.0290 MDMin: 14 16:12:26 -1132.084425 0.0559 MDMin: 15 16:12:27 -1132.084932 0.0657 MDMin: 16 16:12:28 -1132.085089 0.0187 MDMin: 17 16:12:29 -1132.085525 0.0253 MDMin: 18 16:12:30 -1132.085958 0.0420 MDMin: 19 16:12:31 -1132.086133 0.0245 MDMin: 20 16:12:32 -1132.086235 0.0110 MDMin: 21 16:12:34 -1132.086444 0.0104 MDMin: 22 16:12:35 -1132.086719 0.0093 MDMin: 23 16:12:36 -1132.086962 0.0201 MDMin: 24 16:12:37 -1132.087011 0.0077 MDMin: 25 16:12:38 -1132.087044 0.0075 MDMin: 26 16:12:40 -1132.087115 0.0069 MDMin: 27 16:12:41 -1132.087207 0.0060 MDMin: 28 16:12:42 -1132.087293 0.0099 MDMin: 29 16:12:43 -1132.087312 0.0087 MDMin: 30 16:12:43 -1132.087318 0.0045 MDMin: 31 16:12:45 -1132.087337 0.0043 MDMin: 32 16:12:45 -1132.087350 0.0041 MDMin: 33 16:12:46 -1132.087359 0.0037 MDMin: 34 16:12:47 -1132.087369 0.0034 MDMin: 35 16:12:48 -1132.087379 0.0031 MDMin: 36 16:12:49 -1132.087385 0.0031 MDMin: 37 16:12:50 -1132.087389 0.0027 MDMin: 38 16:12:50 -1132.087393 0.0025 MDMin: 39 16:12:51 -1132.087397 0.0022 MDMin: 40 16:12:52 -1132.087400 0.0027 MDMin: 41 16:12:52 -1132.087401 0.0019 MDMin: 42 16:12:53 -1132.087402 0.0018 MDMin: 43 16:12:54 -1132.087402 0.0015 MDMin: 44 16:12:55 -1132.087401 0.0012 MDMin: 45 16:12:56 -1132.087400 0.0042 MDMin: 46 16:12:57 -1132.087399 0.0014 MDMin: 47 16:12:57 -1132.087398 0.0026 MDMin: 48 16:12:58 -1132.087397 0.0009 Optimization terminated successfully. Current function value: 1132.075405 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3481434287800766 Migration Energy: 1.3264521498526847 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:13:03 -2217.265143 1.9583 MDMin: 1 16:13:05 -2217.530770 1.2864 MDMin: 2 16:13:06 -2217.786740 0.2919 MDMin: 3 16:13:07 -2217.839882 0.2823 MDMin: 4 16:13:09 -2217.859082 0.1332 MDMin: 5 16:13:09 -2217.868701 0.1038 MDMin: 6 16:13:10 -2217.874417 0.1466 MDMin: 7 16:13:12 -2217.877744 0.2164 MDMin: 8 16:13:13 -2217.878735 0.0536 MDMin: 9 16:13:14 -2217.880413 0.0697 MDMin: 10 16:13:16 -2217.882125 0.1116 MDMin: 11 16:13:17 -2217.883019 0.0966 MDMin: 12 16:13:19 -2217.883541 0.0299 MDMin: 13 16:13:20 -2217.884458 0.0323 MDMin: 14 16:13:21 -2217.885588 0.0643 MDMin: 15 16:13:23 -2217.886286 0.0835 MDMin: 16 16:13:24 -2217.886525 0.0165 MDMin: 17 16:13:25 -2217.887102 0.0189 MDMin: 18 16:13:27 -2217.887842 0.0405 MDMin: 19 16:13:29 -2217.888365 0.0854 MDMin: 20 16:13:30 -2217.888483 0.0170 MDMin: 21 16:13:31 -2217.888809 0.0252 MDMin: 22 16:13:33 -2217.889122 0.0465 MDMin: 23 16:13:34 -2217.889265 0.0247 MDMin: 24 16:13:35 -2217.889372 0.0092 MDMin: 25 16:13:37 -2217.889548 0.0103 MDMin: 26 16:13:38 -2217.889758 0.0189 MDMin: 27 16:13:39 -2217.889891 0.0237 MDMin: 28 16:13:41 -2217.889939 0.0070 MDMin: 29 16:13:42 -2217.890047 0.0065 MDMin: 30 16:13:44 -2217.890194 0.0074 MDMin: 31 16:13:45 -2217.890335 0.0240 MDMin: 32 16:13:45 -2217.890373 0.0142 MDMin: 33 16:13:47 -2217.890388 0.0056 MDMin: 34 16:13:48 -2217.890433 0.0063 MDMin: 35 16:13:49 -2217.890483 0.0101 MDMin: 36 16:13:50 -2217.890514 0.0101 MDMin: 37 16:13:51 -2217.890531 0.0037 MDMin: 38 16:13:52 -2217.890559 0.0035 MDMin: 39 16:13:53 -2217.890595 0.0050 MDMin: 40 16:13:55 -2217.890623 0.0101 MDMin: 41 16:13:56 -2217.890631 0.0028 MDMin: 42 16:13:57 -2217.890646 0.0026 MDMin: 43 16:13:59 -2217.890667 0.0024 MDMin: 44 16:14:00 -2217.890686 0.0060 MDMin: 45 16:14:01 -2217.890693 0.0038 MDMin: 46 16:14:03 -2217.890696 0.0019 MDMin: 47 16:14:04 -2217.890703 0.0018 MDMin: 48 16:14:05 -2217.890712 0.0021 MDMin: 49 16:14:07 -2217.890720 0.0048 MDMin: 50 16:14:07 -2217.890721 0.0014 MDMin: 51 16:14:08 -2217.890724 0.0013 MDMin: 52 16:14:10 -2217.890728 0.0018 MDMin: 53 16:14:11 -2217.890731 0.0046 MDMin: 54 16:14:11 -2217.890732 0.0030 MDMin: 55 16:14:13 -2217.890733 0.0010 MDMin: 56 16:14:14 -2217.890734 0.0009 Optimization terminated successfully. Current function value: 2217.878714 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3478364431221053 Migration Energy: 1.3234499273853544 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:14:21 -3837.065594 1.9569 MDMin: 1 16:14:23 -3837.330929 1.2855 MDMin: 2 16:14:25 -3837.586714 0.2923 MDMin: 3 16:14:27 -3837.639873 0.2823 MDMin: 4 16:14:29 -3837.659079 0.1334 MDMin: 5 16:14:30 -3837.668716 0.1037 MDMin: 6 16:14:31 -3837.674461 0.1466 MDMin: 7 16:14:32 -3837.677812 0.2174 MDMin: 8 16:14:33 -3837.678812 0.0540 MDMin: 9 16:14:35 -3837.680499 0.0699 MDMin: 10 16:14:37 -3837.682220 0.1118 MDMin: 11 16:14:39 -3837.683121 0.0966 MDMin: 12 16:14:40 -3837.683650 0.0302 MDMin: 13 16:14:42 -3837.684578 0.0325 MDMin: 14 16:14:43 -3837.685724 0.0644 MDMin: 15 16:14:45 -3837.686437 0.0819 MDMin: 16 16:14:47 -3837.686691 0.0162 MDMin: 17 16:14:48 -3837.687292 0.0168 MDMin: 18 16:14:49 -3837.688091 0.0354 MDMin: 19 16:14:50 -3837.688748 0.0886 MDMin: 20 16:14:51 -3837.688905 0.0109 MDMin: 21 16:14:53 -3837.689198 0.0109 MDMin: 22 16:14:54 -3837.689587 0.0185 MDMin: 23 16:14:55 -3837.689904 0.0330 MDMin: 24 16:14:57 -3837.690019 0.0086 MDMin: 25 16:14:58 -3837.690192 0.0082 MDMin: 26 16:14:59 -3837.690430 0.0082 MDMin: 27 16:15:00 -3837.690644 0.0154 MDMin: 28 16:15:01 -3837.690731 0.0074 MDMin: 29 16:15:02 -3837.690822 0.0064 MDMin: 30 16:15:04 -3837.690956 0.0067 MDMin: 31 16:15:05 -3837.691102 0.0123 MDMin: 32 16:15:06 -3837.691186 0.0126 MDMin: 33 16:15:07 -3837.691229 0.0050 MDMin: 34 16:15:08 -3837.691312 0.0047 MDMin: 35 16:15:09 -3837.691426 0.0064 MDMin: 36 16:15:10 -3837.691537 0.0174 MDMin: 37 16:15:11 -3837.691570 0.0081 MDMin: 38 16:15:12 -3837.691593 0.0036 MDMin: 39 16:15:14 -3837.691641 0.0034 MDMin: 40 16:15:15 -3837.691710 0.0030 MDMin: 41 16:15:16 -3837.691788 0.0038 MDMin: 42 16:15:17 -3837.691829 0.0088 MDMin: 43 16:15:19 -3837.691836 0.0032 MDMin: 44 16:15:19 -3837.691863 0.0042 MDMin: 45 16:15:21 -3837.691873 0.0022 MDMin: 46 16:15:23 -3837.691894 0.0021 MDMin: 47 16:15:25 -3837.691923 0.0019 MDMin: 48 16:15:25 -3837.691957 0.0026 MDMin: 49 16:15:26 -3837.691972 0.0044 MDMin: 50 16:15:27 -3837.691975 0.0018 MDMin: 51 16:15:28 -3837.691987 0.0023 MDMin: 52 16:15:29 -3837.691993 0.0014 MDMin: 53 16:15:30 -3837.692001 0.0014 MDMin: 54 16:15:31 -3837.692010 0.0015 MDMin: 55 16:15:32 -3837.692019 0.0019 MDMin: 56 16:15:33 -3837.692024 0.0013 MDMin: 57 16:15:34 -3837.692028 0.0011 MDMin: 58 16:15:34 -3837.692035 0.0011 MDMin: 59 16:15:35 -3837.692041 0.0015 MDMin: 60 16:15:36 -3837.692045 0.0015 MDMin: 61 16:15:37 -3837.692047 0.0009 Optimization terminated successfully. Current function value: 3837.680004 Iterations: 16 Function evaluations: 32 Formation Energy: 1.3477046165025968 Migration Energy: 1.3222914579937424 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.3264521498526847, 1.3481434287800766] [5, 1.3234499273853544, 1.3478364431221053] [6, 1.3222914579937424, 1.3477046165025968] [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: [1.3264521498526847, 1.3234499273853544] Fitting Results: (array([1.32030005, 0.39373409]), 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: [1.3234499273853544, 1.3222914579937424] Fitting Results: (array([1.32070015, 0.34372169]), 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: [1.3264521498526847, 1.3234499273853544, 1.3222914579937424] Fitting Results: (array([1.32047602, 0.38101604]), array([8.67616172e-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: [1.3481434287800766, 1.3478364431221053] Fitting Results: (array([1.34751436, 0.04026041]), 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: [1.3478364431221053, 1.3477046165025968] Fitting Results: (array([1.34752354, 0.03911339]), 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: [1.3481434287800766, 1.3478364431221053, 1.3477046165025968] Fitting Results: (array([1.3475184 , 0.03996873]), array([4.56368117e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.3207001538843857, 0.00022413119367792333] Vacancy Formation Energy: [1.3475235359812945, 5.14039074328565e-06] 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" 1.3207001538843857 "source-unit" "eV" "source-std-uncert-value" 0.00022413119367792333 } "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" 3.5213917568326 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917568326 "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" 1.3475235359812945 "source-unit" "eV" "source-std-uncert-value" 5.14039074328565e-06 } "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" 3.5213917568326 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917568326 "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" -17.800000001903015 "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" 3.5213917568326 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917568326 "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" ] } } ]