[Pw_forum] antiferromagnetism in ZB input file with 2 atoms

[mazouz moulay]

Sorry
It was a typing error
> starting_magnetization(1) = 0.5
> starting_magnetization(2) = 0.0
 
I added the second line when i wrote the message ! 
 
this is my original 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 
 
thank you 

 
 


 


      
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