! Reduced density matrix functional theory (RDMFT) example for NiO.

tasks
 0
 300
 10

swidth
 0.001

dosocc
 .false.

dos
  500  100  0
 -0.6  0.6

! maximum number of RDMFT self-consistent loops
rdmmaxscl
 2

! maximum number of iterations per self-consistent loop for determining the
! natural orbitals via steepest-descent
maxitc
 10

! maximum number of iterations per self-consistent loop for determining the
! occupation numbers via steepest-descent
maxitn
 100

! RDMFT exchange-correlation functional, in this case the 'power functional'
rdmxctype
 2

! coefficient of the power functional
rdmalpha
 0.65

nempty
 10

ngridk
 4  4  4

vkloff
 0.25 0.5 0.625

avec
  1.00 1.00 0.00
  1.00 0.00 1.00
  0.00 1.00 1.00

scale
 3.9468

sppath
 '../../../species/'

atoms
  2
 'Ni.in'
  1
  0.0 0.0 0.0
 'O.in'
  1
  0.5 0.5 0.5