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(???) 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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