[Pw_forum] nonmagnetic solution of bct Fe

[Eyvaz Isaev]

Hi,

Your input file is controversional.
First you specify  ibrav=7 (bct), but then you require
that there are two atoms in the unit cell.

> ATOMIC_POSITIONS
>  Fe 0.0 0.0 0.0
>  Fe 0.5 0.5 0.5

That is not correct, with ibrav=7 you should specify
only one Fe atom, (0,0,0). 

The atomic positions you have chosen is for simple
tetragonal system,  ibrav=6. Also keep in mind "alat"
is default for atomic positions. 
 
Please also follow the   Netiquette accepted in this
forum providing your affiliation.

Bests,
Eyvaz.

--- Hongbin Zhang <h.zhang at ifw-dresden.de> wrote:

> 
> Dear all users,
> 
> I am trying to do some test calculation of Fe,
> actually, bct Fe, with
> pwscf 3.2.3. However, with the input file attached,
> I got a nonmagnetic
> state --- the total magnetic moments is ZERO.
> 
> However, the input file works for bcc Fe and FePt,
> at least I could get
> Ferromagnetic states for these two.
> 
> Any comments? or suggestions? Thanks a lot.
> 
> PS: I also tried without starting_magnetization(2),
> which is correct
> according the DOC/INPUT_PW, but nonmagnetic still.
> 
> Best wishes,
> 
> Hongbin Zhang
> 
> 
> 
> >  &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='fe',
>     tprnfor = .true
>     tstress = .true
>     pseudo_dir = './',
>     outdir='./'
>  /
>  &system
>     ibrav=7, celldm(1) =5.3329286,
> celldm(3)=0.95178592, nat=2, ntyp=1,
>     nspin = 2, starting_magnetization(1)=0.9,
> starting_magnetization(2)=0.9,
>     ecutwfc = 30.0, ecutrho = 288.0,
>     occupations='smearing',
> smearing='methfessel-paxton', degauss=0.02
>  /
>  &electrons
>     conv_thr = 1.0e-8
>     mixing_beta = 0.7 
>  /
> ATOMIC_SPECIES
>  Fe 55.847 Fe.pz-sp-van_ak.UPF
> ATOMIC_POSITIONS
>  Fe 0.0 0.0 0.0
>  Fe 0.5 0.5 0.5
> K_POINTS {automatic}
>  12 12 12 0 0 0 
> > _______________________________________________
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> 



-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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