CalculationMode = gs

PeriodicDimensions = 3
BoxShape = parallelepiped
ExperimentalFeatures = yes
PseudopotentialSet=pseudodojo_lda

a = 2.867*Angstrom
%LatticeParameters
  a | a | 2*a
  90| 90| 90
%
  
%ReducedCoordinates
 "Fe" | 0.0 | 0.0 | 0.0
 "Fe" | 1/2 | 1/2 | 1/4
 "Fe" | 0.0 | 0.0 | 1/2
 "Fe" | 1/2 | 1/2 | 3/4
%
Spacing = 0.35
  
%KPointsGrid
4 | 4 | 2
%

Smearing = 0.1*eV
SmearingFunction = fermi_dirac
LCAOStart = lcao_states
SpinComponents = spinors
GuessMagnetDensity = user_defined
%AtomsMagnetDirection
 0.0 | 0.0 | 4.0
 0.0 | 0.0 | 4.0
 0.0 | 0.0 | 4.0
 0.0 | 0.0 | 4.0
%
EigenSolver = rmmdiis
ConvRelDens = 1e-7
ExtraStates = 20
