[Pw_forum] calculation with magnetic field

[Gabriele Sclauzero]

Il giorno 31/mag/10, alle ore 17:20, Arles V. Gil Rebaza ha scritto:

> Hi Paolo.. what about   B_field(3)  variable in input_parameters.f90  
> of QE 4.1.1 ..??

I think it corresponds to an option that was not working anymore,  
while the corresponding input variable had left there.

I agree with Paolo that what you have in mind is not easily achievable  
and requires a theory beyond standard DFT (I think Vignale and Rasolt  
did something in that direction, and probably also other people: you  
may want to check what's in the literature before trying such kind of  
calculation).

You you may do with the present QE implementation is to constrain the  
total magnetization of the system (to a value not necessarily  
corresponding to the ground state) and compute the total energy as a  
function of that. It still may give useful hints on the properties of  
your material.

HTH

GS

>
> Best
>
> 2010/5/31 Paolo Giannozzi <giannozz at democritos.it>
> Arles V. Gil Rebaza wrote:
>
> > Hi QE user's, I would like calculate magnetic properties of Fe  
> alloys
> > with a magnetic field applied... I can do this using QE..??
>
> no, and I don't think it is easy
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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>
>
> -- 
> ###--------->   Arles V.   <---------###
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
    PH H2 462, Station 3, CH-1015 Lausanne

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