Dear All,
I am very novel to VASP and i wish to use B3LYP functional for one of my calculation.
In the pseudopotential file it was listed as PAW_PBE, which means i am using PBE functional, but still i do not find any other pseudopotenital listed as B3LYP.
Could you please point out any references or pages of vasp manual where a detailed procedure of performing the B3LYP calculations are listed.
B3LYP_Calculation_Procedure
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kmkumar
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B3LYP_Calculation_Procedure
Last edited by kmkumar on Tue May 24, 2011 12:29 pm, edited 1 time in total.
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admin
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B3LYP_Calculation_Procedure
you need vasp.5.2 to use the B3LYP functional
Last edited by admin on Thu May 26, 2011 4:47 pm, edited 1 time in total.