[Pw_forum] antiferromagnetism in ZB input file with 2 atoms

[Eyvaz Isaev]

Dear Mazouz,

> if there is any way to specify the  antiferromagnetic case for the same input file? 

No, there is no way, you should differ antiferromagnetically ordered atoms (i.e. consider them as different atoms with antiparallel magnetic moments). 

> or must I  use an input file of 8 atoms? or...

It depends on your computers, you can use 8, 16, even 24 etc, but the best way is the use of 4 atoms tetragonal cell. Hopefully you can manage to set up this one.

Bests,
Eyvaz.

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


--- On Sun, 3/29/09, mazouz moulay <mazouz_moulay at yahoo.fr> wrote:

> From: mazouz moulay <mazouz_moulay at yahoo.fr>
> Subject: [Pw_forum] antiferromagnetism in ZB input file with 2 atoms
> To: pw_forum at pwscf.org
> Date: Sunday, March 29, 2009, 4:57 AM
> Dear PWscf users,
>  
> I performed a magnetic calculation for CoO in the zinc
> blende structure using this input file:
>  
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='1',
> pseudo_dir = '/root/espresso-4.0/pseudo/',
> outdir='/home/mazouz/coo/tmp/'
> /
> &system 
> ibrav= 2, 
> celldm(1)= 8.53
> nat= 2, 
> ntyp= 2,
> ecutwfc =50, 
> report=1,
> nspin=2
> occupations='smearing',
> smearing='gaussian', degauss=0.02
> starting_magnetization(1) = 0.5
> /
> &electrons
> mixing_beta = 0.7 
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Co 58.933 Co.pbe-nd-rrkjus.UPF
> O 15.999 O.pbe-van_ak.UPF
> ATOMIC_POSITIONS
> Co 0.00 0.00 0.00 
> O 0.25 0.25 0.25 
> K_POINTS AUTOMATIC
> 8 8 8 0 0 0 
>  
> I would like to ask you if there is any way to specify the
> antiferromagnetic case for the same input file ? or must I
> use an input file of 8 atoms? or...
> Thank you in advance
>  
> M. Mazouz
> Département de Physique
> Université des Sciences et de la Technologie d'Oran.
> USTO.
> Algeria
> 
> 
> 
> 
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