File: elk.in

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! meta-GGA test using the deorbitalised SCAN functional

tasks
  0
  500

test
 .true.

! deorbitalised SCAN
xctype
  100 700 702

msmgmt
  2

ngridk
  4 4 4

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; atposl below
  0.0  0.0  0.0
  'As.in'
  1
  0.25  0.25  0.25