File: elk.in

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! In this example the code generates a fractional atomic species file called
! 'A.in' which is then used in a ground-state calculation to find the moment.
! This allows for easy use of the virtual crystal approximation (VCA).

tasks
  0

! generate a fractional atomic species charge -26.2 and write to the file 'A.in'
fspecies
 -26.2 'A'

spinpol
  .true.

! small magnetic field in the z-direction
bfieldc
  0.0  0.0  0.01

! fairly large number of empty states required for magnetic cases
nempty
  8

avec
  1.0  1.0 -1.0
  1.0 -1.0  1.0
 -1.0  1.0  1.0

scale
  2.708

! Now use the file 'A.in' in the atoms block
atoms
  1                                   : nspecies
  'A.in'                              : spfname
  1                                   : natoms
  0.0  0.0  0.0    0.0  0.0  0.0      : atposl, bfcmt

ngridk
  4  4  4

vkloff
  0.5  0.5  0.5