# Finite difference calculation of the Born effective charges of AlAs
# (M. Veithen, 29.4.2005)

#Definition de la maille elementaire
#**********************************
   acell 3*10.6395177524329601
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0

#Definition des atomes
#*********************
   natom 2
   ntypat 2
   znucl 13 33
   typat 1 2
   ixc 3

#Definition de la procedure scf
#******************************
   iscf 5
   nstep 100


#Definition de la base d'ondes planes
#************************************
   ecut  5
   ecutsm 0.5
   dilatmx 1.05
   kptopt 1
   ngkpt 6 6 6
   nshiftk 4
   shiftk 0.5 0.5 0.5
          0.5 0.0 0.0
          0.0 0.5 0.0
          0.0 0.0 0.5
   toldfe 1.0d-12

# Berry phase calculation of the polarization
#********************************************
   berryopt -1
   rfdir 1 1 1

ndtset 3
jdtset 1 2 3

     xcart1   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              2.6598794381E+00  2.6598794381E+00  2.6598794381E+00

     xcart2   1.0000000000E-02  0.0000000000E+00  0.0000000000E+00
              2.6598794381E+00  2.6598794381E+00  2.6598794381E+00

     xcart3  -1.0000000000E-02  0.0000000000E+00  0.0000000000E-00
              2.6598794381E+00  2.6598794381E+00  2.6598794381E+00


nbdbuf 0

