SystemName He fcc  with vdw
SystemLabel he_ALAT

NumberOfSpecies 1
NumberOfAtoms   1

%block ChemicalSpeciesLabel
1    2  He.gga
%endblock ChemicalSpeciesLabel
%block PS.lmax
 He.gga 1
%endblock PS.lmax

PAO.BasisSize   DZP
MeshCutoff      150 Ry
PAO.EnergyShift 0.001 Ry

kgrid_cutoff 10.0 Ang

# DFT, Grid, SCF

XC.functional           GGA
XC.authors              revPBE
MaxSCFIterations        40
DM.MixingWeight         0.150
DM.Tolerance            1.d-4
DM.NumberPulay          4     # Number of SCF steps between pulay mixing

# Relaxation, smearing, etc.
ElectronicTemperature   500 K

MD.TypeOfRun            Broyden     # Type of dynamics
MD.NumCGsteps           0

#
LatticeConstant ALAT Ang
%block LatticeVectors
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
%endblock LatticeVectors

AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.0   0.0 0.0        1
%endblock AtomicCoordinatesAndAtomicSpecies

# Damping factor is in inverse Ang
%block MM.Potentials
1 1 C6 25.0 2.0
%endblock MM.Potentials


