Re: [QE-users] Magnetic Field
As far as I know magnetic fields are incompatible with periodic boundary conditions and plane-wave DFT. I did find however several implementations based on LAPW where the magnetic field is applied in the muffin tin only - check out the ELK code for example, it is free. HTH! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Magnetic Field
Very cool work ~10 years ago by Wei Cai and Giulia Galli (PRL) - but I think it's not available anywhere. nicola On 27/08/2019 19:29, Christoph Wolf wrote: As far as I know magnetic fields are incompatible with periodic boundary conditions and plane-wave DFT. I did find however several implementations based on LAPW where the magnetic field is applied in the muffin tin only - check out the ELK code for example, it is free. HTH! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) 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, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Magnetic Field
Oh wow I haven't seen that one before! Thanks! Chris On Tue, Aug 27, 2019, 7:34 PM Nicola Marzari wrote: > > > Very cool work ~10 years ago by Wei Cai and Giulia Galli (PRL) - but I > think it's not available anywhere. > > nicola > > > > On 27/08/2019 19:29, Christoph Wolf wrote: > > As far as I know magnetic fields are incompatible with periodic boundary > > conditions and plane-wave DFT. I did find however several > > implementations based on LAPW where the magnetic field is applied in the > > muffin tin only - check out the ELK code for example, it is free. > > > > HTH! > > Chris > > > > -- > > Postdoctoral Researcher > > Center for Quantum Nanoscience, Institute for Basic Science > > Ewha Womans University, Seoul, South Korea > > > > ___ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > 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, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
