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<div><p>Dear QE developers:</p><p> 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. </p><p> 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. </p><p> So, I want to know does the spin-polarized BLYP still not performance well, although it is allowed now?</p><p>Best Wishes! <br></p><p>Sincerely,</p><p>L. F. Huang <br></p><p class="usersign" align="left">------<br><br>======================================================================<br>
L.F.Huang(黄良锋) DFT and phonon physics<br>
======================================================================<br>
Add: Research Laboratory for Computational Materials Sciences,<br>
Instutue of Solid State Physics,the Chinese Academy of Sciences,<br>
P.O.Box 1129, Hefei 230031, P.R.China<br>
Tel: 86-551-5591464-326(office)<br>
Fax: 86-551-5591434<br>
======================================================================<br>
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