&control
    calculation='relax'
    title='Fe cuboctahedron_relax'
    restart_mode='from_scratch', 
    pseudo_dir = '/home/barreto/SOFTWARE/pseudo/',
    outdir='tmp'    
    prefix='fe_cuboctahedron_relax'
    /
 &system
    ibrav = 0, celldm(1) = 4.69690186680666815740,
    nat= 13, nspin = 2, ntyp= 1, nbnd=110,
    starting_magnetization(1)=0.4,      
    ecutwfc = 35.0, 
    ecutrho = 250.0,   
    occupations='smearing', 
    smearing='methfessel-paxton', 
    degauss=0.005   
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.3 
 /
 &IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
 Fe  55.847 Fe_us_gga_d2.1.8.pseudo.UPF   
ATOMIC_POSITIONS 
Fe  0.0000000000000000D+00  0.0000000000000000D+00  0.0000000000000000D+00 
Fe  0.0000000000000000D+00  0.7071067811865475D+00  0.7071067811865476D+00
Fe  0.0000000000000000D+00 -0.7071067811865475D+00  0.7071067811865476D+00
Fe  0.0000000000000000D+00  0.7071067811865475D+00 -0.7071067811865476D+00
Fe  0.0000000000000000D+00 -0.7071067811865475D+00 -0.7071067811865476D+00
Fe  0.7071067811865476D+00  0.0000000000000000D+00  0.7071067811865475D+00
Fe -0.7071067811865476D+00  0.0000000000000000D+00  0.7071067811865475D+00
Fe  0.7071067811865476D+00  0.0000000000000000D+00 -0.7071067811865475D+00
Fe -0.7071067811865476D+00  0.0000000000000000D+00 -0.7071067811865475D+00
Fe  0.7071067811865475D+00  0.7071067811865476D+00  0.0000000000000000D+00
Fe -0.7071067811865475D+00  0.7071067811865476D+00  0.0000000000000000D+00
Fe  0.7071067811865475D+00 -0.7071067811865476D+00  0.0000000000000000D+00
Fe -0.7071067811865475D+00 -0.7071067811865476D+00  0.0000000000000000D+00
CELL_PARAMETERS {cubic}
  4.0  0.0  0.0
  0.0  4.0  0.0
  0.0  0.0  4.0
K_POINTS automatic
 1 1 1 0 0 0
