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" <dv009...@fh-muenster.de> Kime: "Quantum ESPRESSO users Forum" <users@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.vo...@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 <gokhanhas...@gmail.com> > To: users-ow...@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.. > _______________________________________________ > 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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users