CalculationMode = unocc
UnitsOutput = ev_angstrom
ExperimentalFeatures = yes

stdout = "unocc_stdout.txt"
stderr = "unocc_stderr.txt"

PeriodicDimensions = 2

Spacing = 0.40*angstrom

BNlength = 1.445*angstrom
a = sqrt(3)*BNlength
L = 40
%LatticeParameters
 a | a | L
%

%LatticeVectors
  1.0 | 0.0       | 0.0
 -1/2 | sqrt(3)/2 | 0.0
  0.0 | 0.0       | 1.0
%

%ReducedCoordinates
 'B' | 0.0 | 0.0 | 0.0
 'N' | 1/3 | 2/3 | 0.0
%

PseudopotentialSet=hgh_lda

LCAOStart=lcao_states

ExtraStatesToConverge  = 4
ExtraStates  = 8

%KPointsPath
 12  | 7   | 12   # Number of k point to sample each path
 0.0 | 0.0 | 0.0  # Reduced coordinate of the 'Gamma' k point
 1/3 | 1/3 | 0.0  # Reduced coordinate of the 'K' k point
 1/2 | 0.0 | 0.0  # Reduced coordinate of the 'M' k point
 0.0 | 0.0 | 0.0  # Reduced coordinate of the 'Gamma' k point
%
KPointsUseSymmetries = no
