[Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential

[Giuseppe Mattioli]

Hi Vic

> Thank you for your reply. I was already aware of the pseudo-H PPs that
> are available on the QE website. These were all generated with pure a
> pure-LDA (Perdew-Zunger) 

Sorry, I've been mistaking the labels... But Yes, it may not be the cleanest thing in the world, but 
I did it that way... As long as you use the PP only to saturate the bottom layer of III-V (or 
whatever) slabs, you can take the pz and write "PBE" in it... (or force the functional by using 
input_dft="..."). The "PBE" version of the pz potential used to be in the library till not long 
ago...
G.

On Monday 04 June 2012 13:28:51 Vic Bermudez wrote:
> Hello Giuseppe,
> 
>     Thank you for your reply. I was already aware of the pseudo-H PPs that
> are available on the QE website. These were all generated with pure a
> pure-LDA (Perdew-Zunger) functional, but you mention having used the PBE
> versions of these PPs. Did you construct these yourself, or are they
> available somewhere ? Or are you saying that it doesn't matter at all which
> functional is used for the pseudo-H PPs ?
> 
> Thank you,
> Vic Bermudez
> 
> Victor M. Bermudez
> Code 6876
> U.S. Naval Research Laboratory
> 4555 Overlook Ave., S.W.
> Washington, DC 20375-5347
> 
> Phone: 202-767-6728
> FAX: 202-767-1165
> E-mail: victor.bermudez at nrl.navy.mil

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   Giuseppe Mattioli                            
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