Thank you Dear Nicola ----- Orijinal Mesaj ----- Kimden: "Nicola Marzari via users" <users@lists.quantum-espresso.org> Kime: users@lists.quantum-espresso.org Gönderilenler: 8 Mart Çarşamba 2023 20:32:46 Konu: Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Dear Gökhan, as far as I know there is a legacy table of old pseudopotentials: http://pseudopotentials.quantum-espresso.org/legacy_tables/original-qe-pp-library It's not recommended in general, but for H you can find some old Von Barth Car pseudos with fractional charges (maybe good to test these to make sure they give reasonable results). Another very precious pseudo there is the pure Coulombic one: H.coulomb-ae.UPF Again, to be checked, but I believe that just chaning Zval you can also use it as a Cooulomb pseudo for heavier atoms, e.g. the second row from Li onwards, that can be useful to do all-electron tests with QE (mind you, for second row you easily need 1000 Ry of ecutrho). Any comments on this actually much appreciated, nicola On 08/03/2023 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 -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut Contact info and websites at http://theossrv1.epfl.ch/Main/Contact _______________________________________________ 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