monomer.fdf

SystemName        water monomer  
SystemLabel       monomer   # MUST be this file prefix (eg. h2o for h2o.fdf)
NumberOfAtoms     3
NumberOfSpecies   2

%block ChemicalSpeciesLabel
 1  8  O      # Species index, atomic number, species label
 2  1  H
%endblock ChemicalSpeciesLabel

LatticeConstant       10 Ang
%block LatticeVectors
  1.0  0.0  0.0
  0.0  1.0  0.0
  0.0  0.0  1.0
%endblock LatticeVectors

AtomicCoordinatesFormat  Ang

xc.functional          VDW #GGA
xc.authors             BH  #PBE

#%block AtomicMass  #Erase this block if you want to do H and not Deuterium
#  2   1.0
#%endblock AtomicMass

%Block PAO.Basis
O    3     -0.24233
n=2   0   2   E    23.36061     3.39721
     4.50769     2.64066
     1.00000     1.00000
n=2   1   2   E     2.78334     5.14253
     6.14996     2.59356
     1.00000     1.00000
n=3   2   1   E    63.98188     0.16104
     3.54403
     1.00000
H    2      0.46527
n=1   0   2   E    99.93138     2.59932
     4.20357     1.84463
     1.00000     1.00000
n=2   1   1   E    24.56504     2.20231
     3.52816
     1.00000
%EndBlock PAO.Basis


MeshCutoff           150.0 Ry       # Mesh cutoff. real space mesh

# SCF options
MaxSCFIterations      50            # Maximum number of SCF iter
DM.MixingWeight       0.3           # New DM amount for next SCF cycle
DM.Tolerance          1.d-4         # Tolerance in maximum difference
DM.NumberPulay         3
#DM.UseSaveDM

SolutionMethod        diagon        # OrderN or Diagon # KEEP THIS LINE
MD.TypeOfRun    	  forces


#LongOutput
#WriteCoorXmol
#WriteMDXmol
#WriteMDHistory


%block AtomicCoordinatesAndAtomicSpecies
 3.070842    5.183291    9.092544 1
 2.583860    5.845746    8.505256 2
 2.889735    5.536242   10.017355 2
%endblock AtomicCoordinatesAndAtomicSpecies