[Pw_forum] pwscf: constrained total magnetic moment

[Gabriele Sclauzero]

Dear German,

    have you checked the manuals? In the input description of PWscf I've found:

                   'total':
                            total magnetization is constrained by
                            adding a penalty functional to the total energy:
                   
                            LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i) )**2
                   
                            where the sum over i runs over the three components of
                            the magnetization. Lambda is a real number (see below).
                            Noncolinear case only. Use "tot_magnetization" for LSDA

I think that, in order to fix the total magnetization in LSDA calculations (nspin=2), you should simply set the tot_magnetization parameter (two-Fermi-energies method) and not specify the constrained_magnetization keyword. Which version of QE are you using?


HTH

GS


Il giorno 03/gen/2012, alle ore 20.10, German Samolyuk ha scritto:

> Dear all,
> 
> I do self-consistent calculation of supercell with 135 Fe atoms with
> constrained magnetization.
> 
> nspin = 2,
> fixed_magnetization(3) = 360.0,
> constrained_magnetization = 'total' ,
> 
> The output value of magnetic field:
> 
>   Magnetic field            =   0.0785401 Ry
> 
> 
> In order to make a rough estimation of corresponding magnetic field in
> Tesla I should divide this value by mu_B and difference between
> total magnetic moments of system with constrain and without it?
> 
> Thank you
> 
> German Samolyuk
> Oak Rigde National Laboratory
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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