File: elk.in

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! Electron loss near-edge spectroscopy (ELNES) for boron nitride.

tasks
 0
 140
 500

test
 .true.

xctype
 5

maxscl
 6

rgkmax
 6.0

lradstp
 2

spinorb
 .true.

vecql
 0.0 0.0 0.5

wplot
 50 100 3
 18.5 19.0

emaxelnes
 -10.0

ngridk
 2  2  2

avec
  3.4204 3.4204 0.0000
  3.4204 0.0000 3.4204
  0.0000 3.4204 3.4204

atoms
  2
  'B.in'
  1
  0.00 0.00 0.00  0.0 0.0 0.0
  'N+.in'
  1
  0.25 0.25 0.25  0.0 0.0 0.0