SystemName	siesta
SystemLabel	siesta

SaveHS	True
CDF.Save	True

MaxSCFIteration	60
SCF.DM.Tolerance	0.0001
SCF.EDM.Tolerance	1e-2 eV
SCF.H.Tolerance	1e-3 eV
SCF.Mixer.History	6
SCF.Mixer.Method	Pulay
SCF.Mixer.Weight	0.3
SCF.Mix.Spin sum

SCFMustConverge	True

Spin     	COLLINEAR
XC.functional	GGA
XC.authors	PBE

MeshCutoff	600 Ry

NumberOfSpecies	1
NumberOfAtoms	1
%block ChemicalSpecieslabel
    1 26 Fe
%endblock ChemicalSpecieslabel


## Psml version
#PAO.EnergyShift	0.1	eV
#%block PAO.BasisSizes
#    Fe  DZP
#%endblock PAO.BasisSizes



## master version
%block PAO.Basis                 # Define Basis set
Fe                    4                    # Species label, number of l-shells
 n=3   0   1                         # n, l, Nzeta
   2.906
   1.000
 n=4   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   8.731      5.926
   1.000      1.000
 n=3   1   1                         # n, l, Nzeta
   3.293
   1.000
 n=3   2   2                         # n, l, Nzeta
   5.853      2.263
   1.000      1.000
%endblock PAO.Basis



LatticeConstant	1.0 Ang
%block LatticeVectors
    2.466540770000000     0.000000000000000     0.000000000000000 
    -0.822180256484402     2.325476939451225     0.000000000000000 
    -0.822180256484402     -1.162738469338971     2.013922105702875 
%endblock LatticeVectors


AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
     0.000000000      0.000000000      0.000000000 1
%endblock AtomicCoordinatesAndAtomicSpecies

%block DM.InitSpin
    1 2.30000000000000
%endblock DM.InitSpin

DM.UseSaveDM	False

#KPoint grid
%block kgrid_Monkhorst_Pack
     7       0       0  0.0
     0       7       0  0.0
     0       0       7  0.0
%endblock kgrid_Monkhorst_Pack