File: elk.in

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elkcode 10.4.9-1
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! Water molecule in a box.

tasks
  0
  500

test
 .true.

xctype
  2

tefvit
 .true.

maxscl
  2

molecule
 .true.

avec
 5.0 0.0 0.0
 0.0 5.0 0.0
 0.0 0.0 5.0

rgkmax
  7.0

gmaxvr
  14.0

sppath
  '../../species/'

atoms
  2                                     : nspecies
 'O.in'                                 : spfname
  1                                     : natoms
  0.0   0.0   0.0    0.0  0.0  0.0      : atpos, bfcmt
 'H.in'
  2
  1.811        0.0          0.0    0.0  0.0  0.0
 -0.451907959  1.753710409  0.0    0.0  0.0  0.0