;------------------------------------------------------------------------
; Diamond, altered carbon parameters
;  This has two symmetry lines from the band structure of diamond
;   and demonstrates the use of custom parameters and printing
;   values for extended systems.
;------------------------------------------------------------------------

diamond

; define the geometry, in crystallographic coordinates
Geometry Crystallographic
; this is the number of atoms
5
; the * here indicates that custom parameters are being used.
1 * 0.00000  0.00000  0.0000
2 C 0.25000  0.25000  0.2500
3 C 0.50000  0.50000  0.0000
4 C 0.00000  0.50000  0.5000
5 C 0.50000  0.00000  0.5000

; define custom parameters for C 
parameters
C 6 4 2 1.71 -21.4 2 1.625 -11.4

; definition of the lattice
lattice
; dimensionality
3
; number of overlaps in each direction
5 5 5 
; definition of a (it goes from 1->3)
1 3
; definition of b (it goes from 1->4)
1 4
; definition of c (it goes from 1->5)
1 5


Crystal Spec
; the lengths of the lattice vectors a, b, and c
3.570 3.570 3.570
; the crystallographic angles alpha, beta, and gamma.
90 90 90

Band
40
3
; The k points are specified in terms of the reciprocal lattice
;  of the primitive cell, but the high symmetry points are those
;  for the RL of the cubic FCC cell, so these look a little strange.
;  The conversions between the two cells can be found in Ashcroft
;  and Mermin
L  .5 .5 .5
G 0 0 0
X .5 0 .5

print
distance matrix
overlap matrix
hamiltonian
wave func transp
charge mat transp
energy levels
end_print

average properties

electrons
8

; These k points are not reliable for a real average properties
; calculation, but they allow us to look at the wavefunctions,
; charge matrix, etc. at the high symmetry points.
k points
3
0 0 0 1
0.5 0 0.5 1
0.5 0.5 0.5 1