File: elk.in

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! Hartree-Fock calculation of silicon.

tasks
  0
  5
 500

test
 .true.

maxscl
  2

avec
  5.13 5.13 0.00
  5.13 0.00 5.13
  0.00 5.13 5.13

sppath
  '../../species/'

atoms
  1                                 : nspecies
 'Si.in'                            : spfname
  2                                 : natoms
  0.0 0.0 0.0      0.0 0.0 0.0      : atposl, bfcmt
  0.25 0.25 0.25   0.0 0.0 0.0

ngridk
  2  2  2

vkloff
  0.5 0.5 0.5