# -----------------------------------------------------------------------------
# FDF for diamond-like silicon      
#
# -----------------------------------------------------------------------------

SystemName       bulk silicon  
SystemLabel            Si      


NumberOfSpecies        1       
NumberOfAtoms          2      

#
User-Basis  .true.
#
%block ChemicalSpeciesLabel
  1  14  Si_sz
%endblock ChemicalSpeciesLabel

#Change the lattice constant to compute the energy versus the volume.
LatticeConstant     5.43 Ang

%block LatticeVectors
  0.000  0.500  0.500
  0.500  0.000  0.500
  0.500  0.500  0.000
%endblock LatticeVectors

kgrid_cutoff        5 Ang


MeshCutoff          200.0 Ry  # for better plotting

MaxSCFIterations    50  
DM.MixingWeight      0.3 
DM.NumberPulay       3  
DM.Tolerance         1.d-4
DM.UseSaveDM

AtomicCoordinatesFormat  ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
    0.000    0.000    0.000   1 #  Si  1
    0.250    0.250    0.250   1 #  Si  2
%endblock AtomicCoordinatesAndAtomicSpecies

WriteMullikenPop        1       
Save-Rho	.true.

Write-Coor-XMOL .true.
Use-Save-CG   .true.
Use-Save-XV   .true.

