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

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

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 --

[QE-users] Magnetic Field

Dear all, Is there a good methodology to apply an external magnetic field on a slab using Quantum Espresso? Thanks and Regards Anuja Chanana JNCASR [image: Mailtrack] Sender notified by Mailtrack

[QE-users] Magnetic Field with constrained_magnetization = 'total'

Hello, everybody. I'm going to calculate bulk P-doped Si with fixed_magnetization. Unfortunately, I can't to get convergence at all. Can you help me? calculation ='scf', restart_mode='from_scratch', verbosity='high', tprnfor = .true., tstress =.true., wf_collect = .TRUE.,