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##### space group (#166) ###
   ndtset   2 jdtset 1 2       # There are 2 datasets in this calculation
   prtden   1
   prtwf    1
   nstep    100
# Set 1 : Internal coordinate optimization
  ionmov1   2        # Use BFGS algorithm for structural optimization
   ntime1   50        # Maximum number of optimization steps
  tolmxf1   1.0e-4  # Optimization is converged when maximum force
                           # (Hartree/Bohr) is less than this maximum
#  getden1   1
# Set 2 : Lattice parameter relaxation (including re-optimization of
#         internal coordinates)

 dilatmx   1.1       # Maximum scaling allowed for lattice parameters
 getxred2   -1       # Start with relaxed coordinates from dataset 1
  getwfk2   -1       # Start with wave functions from dataset 1
  ionmov2   2       # Use BFGS algorithm
  ntime2   70        # Maximum number of optimization steps
  optcell2   2        # Fully optimize unit cell geometry, keeping symmetry
  tolmxf2   1.0e-4 # Convergence limit for forces as above
  strfact2   100     # Test convergence of stresses (Hartree/bohr^3) by
                          # multiplying by this factor and applying force
                          # convergence test
prtgeo     4

###kpt-grid and basis set parameters############
       ecut    4.00000000E+01 Hartree
     ecutsm    5.00000000E-01 Hartree
     kptopt     1
    kptrlatt    4  0  0   0  4  0   0  0  4
    nshiftk     1
     shiftk    3*0.5
    toldfe     1.00000000E-8 Hartree

#definition of unitcell (space group R3 2 (#166); Bravais hR (rhombohedral))
acell          2*3.13 5.47 Angstrom
#angdeg         90 90 120
spgroup        166
spgaxor        2
brvltt         0
chkprim        0
natrd          2
ntypat         2
typat          1 2
znucl          3 1
nband         10
natom         15
xred
  0    0    1/2  # Li
  2/3 5/6 3/4  #H
#################################
iscf    7              # Use conjugate-gradient SCF cycle
occopt  3
tsmear  0.001