zb-restrictions
!---------------------------------------------------------------!
$zb-restrictions
required !
miller-size
integer
required !
miller-default-direction-of-x
integer_array
required !
miller-default-direction-of-y
integer_array
required !
gamma-is-cb-number
integer
required !
l-is-cb-number
integer
required !
x-is-cb-number
integer
required !
direction-cosines
double_array
required !
miller-direction-of-cx
integer_array
required !
miller-direction-of-cy
integer_array
required !
miller-direction-of-cz
integer_array required !
lattice-constants-for-cxyz
double_array
required !
$end_zb-restrictions
required !
!---------------------------------------------------------------!
Syntax
miller-size = 3
There are three Miller indices altogether.
miller-default-direction-of-x = 1 0 0
! corresponds to [100] direction in zinc blende crystal
miller-default-direction-of-y = 0 1 0 !
These value can be overwritten in
$domain-coordinates (hkl-x-direction,
hkl-y-direction,
hkl-z-direction).
gamma-is-cb-number = 1
The conduction band minimum at the Gamma point has the number 1.
l-is-cb-number = 2
The conduction band minimum at the L point has the number 2.
x-is-cb-number = 3
The conduction band minimum at the X point (or "Delta" in Si or Ge) has
the number 3.
direction-cosines = 0d0 0d0 0d0
direction cosines between lattice vectors
g1*g2, g2*g3, g1*g3 gi ... unit vectors in lattice directions
miller-direction-of-cx = 1 0 0 !
corresponds to [100] direction in zinc blende crystal
miller-direction-of-cy = 0 1 0 !
miller-direction-of-cz = 0 0 1 !
lattice-constants-for-cxyz = 1.0d0 1.0d0 1.0d0 !
lattice constants to interpret the Miller indices
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