! 2 atom NaCl cell
!
!  Lattice vectors of simulation cell.
!  in order  a(x)  a(y)  a(z)
!            b(x)  b(y)  b(z)
!            c(x)  c(y)  c(z)
!
!  N.B. These are the vectors of the *primitive* rhombohedral
!  cell of Si2 in the diamond structure.

%block LATTICE_CART
ang
2.6489433   2.6489433   0.0000000
2.6489433   0.0000000   2.6489433
0.0000000   2.6489433   2.6489433
%endblock LATTICE_CART

!
! Choose which pseudopotentials to use
! Either specify external files, or omit to generate a pseudopotential
!
%BLOCK SPECIES_POT
Na Na_00.usp
Cl Cl_00.usp
%ENDBLOCK SPECIES_POT
!
! Atomic co-ordinates for each species.
! These are in fractional co-ordinates wrt to the cell.
!

%block POSITIONS_FRAC
Na 0.00 0.00 0.00
Cl 0.50 0.50 0.50
%endblock POSITIONS_FRAC

!
! Specify M-P grid dimensions for electron wavevectors (K-points)
!
kpoint_mp_grid 4 4 4
!
! Specify M-P grid dimensions for electron wavevectors (K-points)
!
symmetry_generate