[Pw_forum] Convergence problem with spin-polarized BLYP

[lfhuang]

Dear QE developers:
     I am testing generated BLYP US PPs for H and F atoms. Thus, nspin=2 is chosen. The energy convergence is quite good for H if parameterizing carefully, and a satisfactory H_2 dissociation energy of 4.478 eV (the ZPE-corrected binding energy, expt. 4.484 eV) can be obtained. 
  However, when calculating F atom, E_tot always flys away from the value that it ought to be (~-50 Ry). First, I supposed that it might is due to the high localization of wfc and large wfc response, thus I decrease the mixing beta lower and lower, even down to 0.001. However, the convergence problem was not solved. Then, I searched in the PW_FORUM, and I found that the spin-polarized BLYP was not allowed in 2004. 
  So, I want to know does the  spin-polarized BLYP still not performance well, although it is allowed now?
Best Wishes! 
Sincerely,
L. F. Huang 
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L.F.Huang(黄良锋) DFT and phonon physics
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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: 86-551-5591464-326(office)
Fax: 86-551-5591434
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