How to get Hubbard U and J?
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linglin
How to get Hubbard U and J?
If I havn't experiment date in hand, how can I get the accurate bandgap in the strongly correlated system? Or can I calculate out the value of U and J by VASP?
Last edited by linglin on Wed May 21, 2008 5:47 am, edited 1 time in total.
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admin
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How to get Hubbard U and J?
U and J have to be given explicitely as input, they cannot be obtained from VASP. If you can't find data in the literature, please do a series of runs, varying U and J, and choose the values which are best to reproduce the experimental results (band gaps)... for your study
Last edited by admin on Wed May 21, 2008 6:45 pm, edited 1 time in total.