Dear Li Bin,
There is an extensive discussion on this subject in the forum: see http://www.democritos.it/pipermail/pw_forum/2007-September/007155.html and following messages. If you like the PZ pseudo for K which is available on the Q-E website, you could adapt it to PBE, as a starting point. See: http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=K.pz-sp-van.UPF That pseudo was generated by the Vanderbilt code "uspp". You can find the input for its generation in in http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/019-K/019-K-ca-sp-vgrp/ In the file k_ae_s1.adat change the variable exfact 0 -> 5 (PBE). You might have to change ifqopt 2 -> 3 (different augfun pseudiz; 2 not allowed for GGA, if I remember correctly) in the file k_ps.adat. Finally, convert the resulting pseudopotential file to UPF format with uspp2upf.x (in espresso/upftools). I was doing this sometimes ago, and I was satisfied by further enlarging the parmeter of rinner to 0.95 (in the file k_ps.adat), which enabled a better convergence with respect to ecutrho. As always, tests are recommended... Hope this helps, Guido On Thu, 13 May 2010, ?? wrote: > Dear all, > > I need a UPF using PBE Exchange-Correlation for K element, because other > elements in my material don't have PZ Exchange-Correlation UPF, and using > inconsistent DFT is forbidden. Unfortunately, I can't find any K.pbe...UPF > file in pseudo folder or QE website. So who can provide it to me? Or give me > some suggestion? Thank a lot in advance! > > > ************************** > > Li Bin > Department of Physics, Southeast University, PRC. > > *********************************************** > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca
