;------------------------------------------------------------------------
; Diamond, altered carbon parameters, "fake atoms"
;
;  This is identical to the example file 'diamond'
;   except for the inclusion of an extra basis function (3s) on the C
;   atoms.  The program doesn't allow more than one s orbital on a
;   given atom, so we fake the extra orbitals by putting an atom with
;   a 3s orbital and no core directly on top of each C.  bind detects
;   the atoms directly on top of each other and sets all overlap matrix
;   terms between them to zero, so the calculation turns out okay.
;
;------------------------------------------------------------------------

diamond with 3s on carbon

Geometry Crystallographic
7
1 * 0.00000  0.00000  0.0000
2 C 0.25000  0.25000  0.2500
; these are the fake atoms
3 * 0.0000  0.0000  0.000
4 XX 0.2500  0.2500  0.25000


5 C 0.50000  0.50000  0.0000
6 C 0.00000  0.50000  0.5000
7 C 0.50000  0.00000  0.5000

parameters
; custom C parameters
C 6 4 2 1.71 -21.4 2 1.625 -11.4
; XX is the fake atom with a 3s orbital
XX 1 0 3 5.5 3.25

;------------------
; all of the rest of this stuff is explained in the example file 'diamond'
;------------------

Lattice
3
5 5 5
1 5
1 6
1 7

Crystal Spec
3.570 3.570 3.570
90 90 90

Band
40
3
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

k points
3
0 0 0 1
0.5 0 0.5 1
0.5 0.5 0.5 1