[Pw_forum] Is there PBE UPF for K element ?

[Guido Fratesi]

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, 李斌 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.
>
> ***********************************************
>
>
>
>
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-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca