[Pw_forum] Problems with magnetic moment of fcc iron Buldashev Ivan

[Arles V. Gil Rebaza]

Why ibrav=7 ..?? try with ibrav=6 , besides, use:
starting_magnetization(1)= 1.0,
starting_magnetization(2)=-1.0,

The values of ecutwfc = 30, ecutrho = 120, has been obtained after
convergence ..???
and finally, are you sure that Fe(FCC) is not a cubic structure...???
please look at the bibliography.

Best..!!

PhD std. Arles V. Gil Rebaza
IFLP - La Plata - Argentina

2011/12/30 Иван Булдашев <buldashev.ivan at mail.ru>

> Dear QE users,
> I studied the antiferromagnetic solution for fcc iron.
> This is my input:
>
>     &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     pseudo_dir = '/home/buldashev/QE/pseudo/',
>     outdir='/home/buldashev/tmp/',
>     disk_io='high'
>     /
>    &system
>    ibrav= 7,
>    celldm(1) = 5.20,
>    celldm(3) = 1.41421356,
>    nat= 2,
>    ntyp= 2,
>    ecutwfc = 30,
>    ecutrho = 120,
>    nbnd = 18,
>    nspin = 2,
>    starting_magnetization(1)=0.5,
>    starting_magnetization(2)=-0.5,
>    occupations='smearing',
>    smearing='mp',
>    degauss=0.04,
>    /
>   &electrons
>    mixing_beta = 0.05,
>    /
>   ATOMIC_SPECIES
>   Fe1 55.845 Fe.pbe-sp-van.UPF
>   Fe2 55.845 Fe.pbe-sp-van.UPF
>   ATOMIC_POSITIONS
>   Fe1 0 0 0
>   Fe2 -0.5 -0.5 -0.5
>   K_POINTS {automatic}
>   14 14 14 0 0 0
>
> As a result, with different parameters (nbnd=16,20; mixing_beta=0.01-0.9;
> smearing='mp','mv'; celldm(1) = 4-8; and different ecutwfc), were found
> only a non-magnetic solution, that is total magnetization = 0, absolute
> magnetization = 0. Nevertheless, we know that there is an antiferromagnetic
> solution for fcc iron. Could you please indicate the reason for the
> differences, or at least papers in which was solved a similar problem?
> Thank you.
> Buldashev Ivan, student.
> South Ural State University.
>
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>


-- 
###--------->   Arles V.   <---------###
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