
! Try and find the equilibrium volume of fcc copper by adjusting the scale
! parameter. The individual lattice vectors can also be scaled separately using
! scale1, scale2 or scale3. Remember that a previously converged charge density
! can be used to begin a new calculation, even at a different volume. This is
! done by setting task=1.

tasks
  0

avec
  0.5  0.5  0.0
  0.5  0.0  0.5
  0.0  0.5  0.5

scale1
  6.83117

scale2
  6.83117

scale3
  6.83117

scale
  0.96

! large cut-off is required for Cu
rgkmax
  8.5

lmaxapw
  10

gmaxvr
  14.0

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

atoms
  1                                   : nspecies
  'Cu.in'                             : spfname
  1                                   : natoms
  0.0  0.0  0.0    0.0  0.0  0.0      : atposl, bfcmt

ngridk
  8  8  8
