Dear everyone: ? ? ? I am doing calculations using B3LYP pseudopotential. I found that the iteration scheme for hybrid functionals seems different for LDA and GGA. For the hybrid calculation, the code always go back to refine the hybrid calculation, which does not occur in other kinds of calculations (LDA&GGA). Why is the iteration scheme for hybrid calculations different? And I found that the total energy converges quite well in the first set of iterations, while the Fermi energy convergence needs several refinement.? Thanks very much for any kind attention and help! Best Wishes! Yours Sincerely L. F. Huang?------ ====================================================================== L.F.Huang(???) DFT and phonon physics ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) ======================================================================
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