verbose = 30
CalculationMode = 1

Units = ev_angstrom

%Species
  "C"  | 12.0107 | 6 | "tm2" | 1 | 1
%

%Coordinates
"C" | 0 | 0 | 0 | no
%

BoxShape = 1
Radius  = 5.5
Spacing = 0.3
DerivativesSpace = 0
OrderDerivatives = 4
DoubleFFTParameter = 2.0

SpinComponents = 2
NumberkPoints  = 1 
ExcessCharge   = 0
ExtraStates    = 2
%Occupations
1 | 2/3 | 2/3 | 2/3
1 | 0   | 0   | 0
%
ElectronicTemperature = 0.0

NonInteractingElectrons = no
ClassicPotential = no
LocalPotentialSpace = 0
NonLocalPotentialSpace = 0
GridRefinement = 0
RelativisticCorrection = 0

XFunctional = "LDA"
CFunctional = "PZ81"

MaximumIter = 200
ConvAbsDens = 1e-5
ConvRelDens = 0
ConvAbsEnergy = 0
ConvRelEnergy = 0

LCAOStart = yes
SCFinLCAO = no

EigenSolver = 2
EigenSolverInitTolerance = 5e-5
EigenSolverFinalTolerance = 5e-5
EigenSolverFinalToleranceIteration = 20		
EigenSolverMaxIter = 50
NuberCG = 3

TypeOfMixing = 2
Mixing = 0.3
BroydenNumber = 3

OutputKSPotential = no
OutputDensity     = no
OutputWfs         = yes
OutputWfsNumber = "1-4"
OutputELF         = no
OutputGeometry    = no
OutputWfsSqMod    = no

OutputAxisX = no
OutputAxisY = no
OutputAxisZ = no
OutputPlaneX = no
OutputPlaneY = no
OutputPlaneZ = no
OutputDX = yes
OutputEvery = 1000

PoissonSolver = 3
PolStaticField = 0.001
RecipeLang = "en"
