[Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential

[Giuseppe Mattioli]

Dear Victor
A suitable PW PP is already in the library...

H.pz-vbc_125.UPF


I've used the PBE version of this PP for years; you can safely mix it with US pseudopotentials to 
saturate a metallic bottom layer of GaN, GaAs, InAs...
HTH

Giuseppe


On Monday 04 June 2012 11:17:17 Paolo Giannozzi wrote:
> On Jun 3, 2012, at 23:36 , Lorenzo Paulatto wrote:
> > does not allow you to have a non-integer nuclear charge.
> > However the zed variable is indeed a real number, so maybe
> > the functionality is there but it has never been tested, or not
> > tested for 20 years.
> 
> less than 5: I think I used it to generate some H PPs with
> bogus charge (3/4, 2/3, ...) for usage as saturators (the
> only usage you can think of)
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
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   Giuseppe Mattioli                            
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