SIESTA - jspark85/share GitHub Wiki

Constraints 1 2

block PAO.Basis Example

Example

%block ChemicalSpeciesLabel
1 1 H
2 8 O
%endblock ChemicalSpeciesLabel

%block GeometryConstraints
position from 1 to 3 1.0 0.0 0.0
position from 1 to 3 0.0 1.0 0.0
position from 1 to 3 0.0 0.0 1.0
%endblock

LatticeConstant 1.0 Ang

%block LatticeVectors
10.0 0.0 0.0 
0.0 10.0 0.0
0.0 0.0 10.0
%endblock LatticeVectors

%block AtomicCoordinatesAndAtomicSpecies
X1 Y1 Z1 1 H
X2 Y2 Z2 2 H
X3 Y3 Z3 3 O
%endblock AtomicCoordinatesAndAtomicSpecies

%block SyntheticAtoms
1 # Species index
1 2 3 4  # n numbers for valence states with l=0,1,2,3
0.5 0.0 0.0 0.0 # occupations of valence states with l=0,1,2,3
%endblock SyntheticAtoms

PAO.BasisSize   SZ #DZ SZP DZP ...

Energy

  • Begin CG opt. move =
  • (Free)E + p*V (eV/cell)
  • Target enthalpy (eV/cell)

Coordinates

  • Fractional Ang