[Pw_forum] [pw_forum] SCF calculation with external magnetic field

[Nicola Marzari]

Dear Maria,

if indeed you want to apply an external magnetic field, that is not
possible (in most codes - see the paper by Wei Cai and Giulia Galli
PRL 2005 or so on how this could be done).

Codes can calculate the Berry phase magnetization, or can apply
a magnetic dipole, and you might use these tools for your goals,
but you can't flat out apply it (due to PBCs, and the fact that you
cannot use an approach that mirrors the electric enthalpy (Souza
and Vanderbilt, Umari and Pasquarello, both in PRL 2001)).

Last - the suggestion of imposing a total magnetization can be used to 
force the solution in a magnetic system to have a desired total 
magnetization, but that's not imposing a magnetic field.

				nicola



On 22/10/2017 15:30, Ary Junior wrote:
> Hi,
> 
> If you force your system to have a given total magnetization by setting 
> the input variable total_magnetization, you can calculate the 
> corresponding external magnetic field from the difference between the 
> two Fermi energies in the pw.x output.
> 
> Ary Ferreira
> 
> FAPESP postdoctoral fellow
> UFSCar - Brazil
> 
> 
> On Sat, Oct 21, 2017 at 4:43 PM, Maria Tassi <mtassi at phys.uoa.gr 
> <mailto:mtassi at phys.uoa.gr>> wrote:
> 
>     Dear users,
> 
>     I would like to ask if there is any way to perform a scf calculation
>     with
>     the presence of an external magnetic field. Thank you in advance.
> 
>     Best regards
>     Maria Tassi
> 
> 
>     --
>     Dr. Maria Tassi
>     Post-Doctoral Researcher
> 
>     National and Kapodistrian University of Athens, Faculty of Physics,
>     Department of Solid State Physics, Panepistimiopolis, Zografos, GR-15784
>     Athens, Greece
> 
>     E-mail: mtassi at phys.uoa.gr <mailto:mtassi at phys.uoa.gr>
>     Tel.: +30 210 7276758 <tel:%2B30%20210%207276758>
>     Mobile: +30 6932131934 <tel:%2B30%206932131934>
>     Fax : +30 210 7276711 <tel:%2B30%20210%207276711>
> 
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-- 
----------------------------------------------------------------------
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