CalculationMode = go
ExperimentalFeatures = yes

XCFunctional = gga_x_pbe + gga_c_pbe
VDWCorrection = vdw_d3
SpinComponents = spin_polarized

UnitsOutput = eV_Angstrom

PeriodicDimensions = 3
BoxShape = parallelepiped
XYZCoordinates = '111.xyz'
%LatticeParameters
 6.118999958*angstrom |  8.057999610933447*angstrom | 15.097000122087135*angstrom
 80.87999725365707 | 76.68000030523731 | 85.88999938998644
%


Spacing = 0.3
GOTolerance = 0.01*eV/angstrom

%KPointsGrid
 2 | 2 | 2
%

ConvRelDens = 1e-9
Eigensolver = rmmdiis
ExtraStates = 10

GOFireMass = 0.01
#Avoid computing forces at each iterations, as this is too slow.
ConvForce = 0.0
#https://octopus-code.org/doc/develop/html/vars.php?page=alpha
#GOTolerance = 0.001 # H/b
