[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)

[Dominik Voigt]

Dear Gökhan,

In the appendix I'm sending you two pseudopotentials for fictional 
Hydrogen with fractional charges of 0.75 and 1.5. But beware! I neverr 
really had the time to check the convergence and transferability and 
therefor can't give you a statement how good these pseudopotentials are. 
Although the produced geometries and electronic structures were 
reasonable for my systems. You can generate such pseudopotentials by 
yourself with the help of the ld1.x code. Just specify the fractional 
charges of your fictional atoms with zed, zval and config (see also the 
input description for the ld1.x code). For the generation of USPP and 
PAW pseudopotentials I ran into some errors which I weren't able to 
solve back then. So if you are generating some I would kindly ask you to 
keep me updated about that since I'm interested in how to do that as 
well?

Best regards

Dominik

--
Dr. Dominik Voigt
University of applied sciences Münster
Email: dominik.voigt at fh-muenster.de

On 2023-03-08 09:13, Paolo Giannozzi wrote:
> -------- Forwarded Message --------
> Subject: 	Hydrogen atom pseudopotential files with q=1.5e and q=0.75e
> (PBE, USPP)
> Date: 	Tue, 7 Mar 2023 19:58:51 +0300
> From: 	gökhan haseki <gokhanhaseki at gmail.com>
> To: 	users-owner at lists.quantum-espresso.org
> 
> 
> Dear Quantum Espresso users, I would like to passivate the surface of
> a III-V nanowire with pseudo-Hydrogen atoms. So I need Hydrogen atom
> pseudopotential files with q=1.5e and q=0.75e (PBE, USPP). I've
> searched many pessupotential libraries but haven't been able to find
> it. your help and suggestions will guide me in this regard. Kind
> regards..
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