
! An example of how Elk can automatically determine the primitive unit cell
! from the conventional one. The input chalcopyrite unit cell contains 16 atoms
! which is reduced to 8 by the code.

tasks
  0

! large smearing width for better convergence
swidth
  0.01

! automatic determination of the primitive unit cell
primcell
  .true.

avec
  9.99476  0.00000  0.00000
  0.00000  9.99476  0.00000
  0.00000  0.00000  19.6966

sppath
  '../../../species/'

atoms
  3                                    : nspecies
  'Cu.in'                              : spfname
  4                                    : natoms; atposl, bfcmt below
  0.0000  0.0000  0.0000    0.0000  0.0000  0.0000
  0.0000  0.5000  0.2500    0.0000  0.0000  0.0000
  0.5000  0.0000  0.7500    0.0000  0.0000  0.0000
  0.5000  0.5000  0.5000    0.0000  0.0000  0.0000
  'Fe.in'                              : spfname
  4                                    : natoms; atposl, bfcmt below
  0.0000  0.0000  0.5000    0.0000  0.0000  0.0000
  0.0000  0.5000  0.7500    0.0000  0.0000  0.0000
  0.5000  0.0000  0.2500    0.0000  0.0000  0.0000
  0.5000  0.5000  0.0000    0.0000  0.0000  0.0000
  'S.in'                               : spfname
  8                                    : natoms; atposl, bfcmt below
  0.2574  0.2500  0.1250    0.0000  0.0000  0.0000
  0.7426  0.7500  0.1250    0.0000  0.0000  0.0000
  0.2500  0.7426  0.8750    0.0000  0.0000  0.0000
  0.7500  0.2574  0.8750    0.0000  0.0000  0.0000
  0.7574  0.7500  0.6250    0.0000  0.0000  0.0000
  0.2426  0.2500  0.6250    0.0000  0.0000  0.0000
  0.7500  0.2426  0.3750    0.0000  0.0000  0.0000
  0.2500  0.7574  0.3750    0.0000  0.0000  0.0000

ngridk
  2  2  2
