5h2o.fdf

SystemName        water pentamer
SystemLabel       5h2o   # MUST be this file prefix (eg. h2o for h2o.fdf)
NumberOfAtoms     15
NumberOfSpecies   2

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

LatticeConstant       15 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

MM.Water.Potential     PBE_DZP
xc.functional          GGA
xc.authors             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
       -0.571270    2.322980   -0.003174   1
       -0.541626    2.994645    0.657473   2
        2.545757    1.390343   -0.886606   2
        2.038411    1.261129   -0.102281   1
        2.127985   -1.971116    0.938635   2
       -1.172378   -2.646489   -0.891417   2
        1.831197   -1.536089    0.156570   1
       -3.019733    0.318743    0.686131   2
        0.319714    1.986524   -0.080413   2
       -0.890568   -2.217987   -0.100067   1 
        2.008500    0.316696    0.040400   2
        0.922213   -1.803155    0.031130   2
       -2.398873    0.159801   -0.005022   1
       -1.429035   -1.432872   -0.018620   2
       -1.832579    0.928012   -0.044919   2
%endblock AtomicCoordinatesAndAtomicSpecies