#   MgZn2

 ndtset 2

# common input variables
 acell 5.221 5.221 8.567 angstrom
 angdeg 90 90 120
 spgroup 194

 prtvol -1  # output terminated for testing purpose

 ecut   20     # convergence to be confirmed
#nband  80     # to be checked (combination with "occopt, tsmear")
 kptopt 1
 ngkpt 8 8 4   # convergence to be confirmed
 nstep 30      # might be increased, if needed 
 toldfe 1.0d-8 # to be checked ...
 occopt  4 
 tsmear  0.04  # default (to be checked)

 ntypat  2

# assignment of all atoms
 natom1     12 
 typat1 4*1 8*2 # 4 Mg, 8 Zn
 xred1 
 1/3 2/3 0.06299
 2/3 1/3 0.56299
 2/3 1/3 0.93701
 1/3 2/3 0.43701
 0.83053 0.66106 1/4
 0.33894 0.16947 1/4
 0.83053 0.16947 1/4
 0.16947 0.33894 3/4
 0.66106 0.83053 3/4
 0.16947 0.83053 3/4
 0.00000 0.00000 0.00000
 0.00000 0.00000 1/2

# assignment of inequivalent atoms
 natom2  12 
 natrd2  3 
 typat2 1 2*2
 xred2  
  1/3       2/3     0.06299
 -0.16947 -0.33894  1/4
  0.00000  0.00000  0.00000

 znucl 12.0 30.0