[Pw_forum] antiferromagnetism in ZB input file with 2 atoms

[mazouz moulay]

Dear PWscf users,
 
I performed a magnetic calculation for CoO in the zinc blende structure using the following 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
starting_magnetization(1) = 0.0
/
&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.
Mail: mazouz_moulay at yahoo.fr


      
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