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

[Dominik Voigt]

Hello Gökhan,

did the pseudopotentials for q=1.5 and q=0.75 I sent you some weeks ago 
work out for you? If yes I can also send you one with q=1.25.

Best regards

Dominik

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


On 2023-03-31 00:19, GOKHAN HASEKI wrote:
> we made mistake about number
> COuld you help me again please ?
> 
> 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=1.25e 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..
> 
> ----- Orijinal Mesaj -----
> Kimden: "GOKHAN HASEKI" <gokhanhaseki at trakya.edu.tr>
> Kime: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
> Gönderilenler: 10 Mart Cuma 2023 19:00:02
> Konu: Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with
> q=1.5e and q=0.75e (PBE, USPP)
> 
> Hello Dominik
> 
> We are very pleased for your reply and so thanks so much for your 
> helps.
> 
> I will try your suggestion and after calculation, I will give
> information to you.
> Have a nice works
> 
> ----- Orijinal Mesaj -----
> Kimden: "Dominik Voigt" <dv009200 at fh-muenster.de>
> Kime: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
> Gönderilenler: 8 Mart Çarşamba 2023 12:22:11
> Konu: Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with
> q=1.5e and q=0.75e (PBE, USPP)
> 
> 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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> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users