Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
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.vo...@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" Kime: "Quantum ESPRESSO users Forum" 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" Kime: "Quantum ESPRESSO users Forum" 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 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
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" Kime: "Quantum ESPRESSO users Forum" 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 > 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
Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Thank you Dear Nicola - Orijinal Mesaj - Kimden: "Nicola Marzari via users" 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 > 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
Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
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, Already for H you need several hundred Ry for a converged calculation (around 400-600 if I remember correctly), the reason is the divergence of 1/r which is an absolute pain to reproduce in plane waves. 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 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
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 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
