SystemName	siesta
SystemLabel	siesta

CDF.Compress	9
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	16
SCF.Mixer.Method	Pulay
SCF.Mixer.Spin	sum
SCF.Mixer.Weight	0.4
SaveHS	True
Spin.OrbitStrength	1.0
WriteOrbMom	True
SCFMustConverge	True

Spin     	spin-orbit
XC.functional	GGA
XC.authors	PBEsol

MeshCutoff	2721.1386024367243	eV

NumberOfSpecies	2
NumberOfAtoms	8
%block ChemicalSpecieslabel
    1 24 Cr
    2 53 I
%endblock ChemicalSpecieslabel



%block PAO.Basis                 # Define Basis set
Cr                  4                    # Species label, number of l-shells
 n=3   0   1                         # n, l, Nzeta
   2.710
   1.000
 n=4   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   7.744      6.749
   1.000      1.000
 n=3   1   1                         # n, l, Nzeta
   2.995
   1.000
 n=3   2   2                         # n, l, Nzeta
   5.457      2.885
   1.000      1.000
I                   2                    # Species label, number of l-shells
 n=5   0   2                         # n, l, Nzeta
   4.976      3.924
   1.000      1.000
 n=5   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   6.232      4.503
   1.000      1.000
%endblock PAO.Basis




LatticeConstant	1.0 Ang
%block LatticeVectors
    0.000354613819874     3.372497206269750     5.848975172582126 
    -0.000354612232343     -3.372497219499181     5.848975180519783 
    13.256297586987865     0.001439716032288     0.000000002116710 
%endblock LatticeVectors


AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
     6.628146621      0.000719888      3.902644002 1
     6.628146651      0.000719879      7.795306165 1
     5.071909126      1.166630702      2.027621967 2
     8.184748076      2.207307076      7.876595244 2
     5.069867125      1.041165281      5.848975128 2
     8.186435275     -1.039727575      5.848975074 2
     5.071554524     -2.205866449      3.821353244 2
     8.184393442     -1.165190240      9.670330456 2
%endblock AtomicCoordinatesAndAtomicSpecies

%block DM.InitSpin
    1 3.00000000000000 
    2 3.00000000000000 
%endblock DM.InitSpin

DM.UseSaveDM	True

#KPoint grid
%block kgrid_Monkhorst_Pack
     9       0       0  0.0
     0       9       0  0.0
     0       0       1  0.0
%endblock kgrid_Monkhorst_Pack