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64h2o.fdf
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SystemName 64h2o
SystemLabel 64h2o # MUST be this file prefix (eg. h2o for h2o.fdf)
NumberOfAtoms 192
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
xc.authors BH
#%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
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0.695845 3.446796 6.021202 2
0.617447 3.593996 5.260965 2
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1.631954 6.065514 6.627246 2
1.165904 7.530138 7.006488 2
6.413742 0.160629 7.408398 1
7.282360 0.061545 7.890804 2
6.054614 1.042976 7.694801 2
6.403708 8.680290 0.961849 1
5.712629 9.083231 0.396726 2
6.695224 9.399029 1.749133 2
5.419394 6.887829 2.937558 1
5.599774 7.591746 2.256959 2
4.835327 7.238750 3.676408 2
0.669494 3.438110 3.282414 1
1.318195 4.190816 3.172858 2
0.929215 2.764287 2.609511 2
0.296392 6.746760 3.791465 1
0.512939 6.750263 4.766589 2
0.618866 6.359214 3.620243 2
5.404194 2.493809 8.403741 1
5.330319 2.421052 9.394023 2
5.632883 3.440517 8.231423 2
3.926457 7.071938 5.088028 1
3.967801 6.062974 5.152111 2
2.968814 7.261339 5.293305 2
9.365027 5.752790 8.546292 1
9.244110 5.400072 7.639740 2
9.884582 4.987016 9.137508 2
4.605422 0.503719 3.733005 1
4.261435 0.800491 4.609874 2
4.599239 1.267152 3.096610 2
5.370278 2.293502 1.487038 1
6.290106 2.139941 1.800776 2
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1.274512 5.664924 2.981668 2
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3.492327 4.205150 6.207588 2
%endblock AtomicCoordinatesAndAtomicSpecies