# -----------------------------------------------------------------------------
# A. Aguado
# -----------------------------------------------------------------------------

SystemName          Au2 
SystemLabel         Au2 

NumberOfAtoms       2 
NumberOfSpecies     1

%block ChemicalSpeciesLabel
 1 79 Au
%endblock ChemicalSpeciesLabel

PAO.BasisType       split
%block PAO.BasisSizes
 Au   DZP
%endblock PAO.BasisSizes
PAO.EnergyShift     30.0 meV
PAO.SplitNorm       0.15

%block PAO.Basis                 # Define Basis set
Au                    4                    # Species label, number of l-shells
 n=6   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   8.711      5.687
   1.000      1.000
 n=6   1   3 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   9.000      7.000      5.300
   1.000      1.000      1.000
 n=5   2   3 P   2                   # n, l, Nzeta
   8.100      5.200      3.100
   1.000      1.000      1.000
 n=5   3   1 P   1                   # n, l, Nzeta
   7.904
   1.000
%endblock PAO.Basis

NetCharge           0
AtomicCoordinatesFormat  Ang
LatticeConstant     20.0 Ang
%block AtomicCoordinatesAndAtomicSpecies < fort.15

XC.functional       GGA
XC.authors          PBE
Spin                polarized

MeshCutoff          180.0 Ry
Filtercutoff        180.0 Ry

MaxSCFIterations     200
SCF.Mix              Hamiltonian
SCF.Mix.Spin         all
SCF.Mixer.Method     Broyden
SCF.Mixer.Variant    original
SCF.Mixer.Weight     0.25
SCF.Mixer.History    6
SCF.H.Converge       true
SCF.H.Tolerance      1.d-3 eV
SCF.DM.Converge      true
SCF.DM.Tolerance     1.d-4

SolutionMethod       diagon
NumberofEigenStates    50
Diag.DivideAndConquer     true 
OccupationFunction     FD
ElectronicTemperature  300.0 K

MD.TypeOfRun         CG
MD.NumCGsteps        0
MD.MaxCGDispl         0.1 Bohr
MD.MaxForceTol        0.01 eV/Ang
DM.AllowExtrapolation  true

WriteCoorInitial     true
WriteCoorStep        true
WriteForces          true
WriteDM              true
WriteCoorXmol        true
WriteMDXmol          true
WriteMDHistory       false

MD.UseSaveXV         true
UseSaveData          true