File: elk.in

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elkcode 10.4.9-1
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! RDMFT test

tasks
  0
  300
  500

test
 .true.

rdmmaxscl
  1

maxitn
  2

maxitc
  2

mixtype
  3

rgkmax
  6.0

lmaxo
  5

gmaxvr
  0.0

avec
  5.3435 5.3435 0.0000
  5.3435 0.0000 5.3435
  0.0000 5.3435 5.3435

sppath
  '../../species/'

atoms
  2                                   : nspecies
  'Ga.in'                             : spfname
  1                                   : natoms
  0.00 0.00 0.00  0.0 0.0 0.0         : atposl, bfcmt
  'As.in'                             : spfname
  1                                   : natoms
  0.25 0.25 0.25  0.0 0.0 0.0         : atposl, bfcmt

ngridk
  2  1  1

vkloff
  0.25  0.5  0.625