
&CONTROL
  calculation = 'scf',
  restart_mode = 'from_scratch'
  prefix = 'scf',
  outdir = './tmp/'
  pseudo_dir = './pseudo'

/
&SYSTEM
 ibrav = 5,
 nat = 3, ntyp = 3,
 space_group=161
 rhombohedral=.FALSE.
 celldm(1) = 10.563, celldm(4)= -0.5
 ecutwfc = 60.0, 
 ecutrho = 600.0,
 occupations = 'smearing' ,
 degauss = 0.001 ,
 smearing = 'gaussian'
 
/
&ELECTRONS
 diagonalization='david'
 mixing_beta = 0.4
 electron_maxstep = 500,

/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
Bi 208.9804 Bi.pbe-dn-rrkjus_psl.1.0.0.UPF
O 15.9994 O.pbe-n-rrkjus_psl.1.0.0.UPF


ATOMIC_POSITIONS {crystal_sg}
Fe	6a	0.00000
Bi	6a	0.21956
O	18b	0.03763	0.32347	0.10280		

K_POINTS {automatic}
 2 2 2  0  0  0
