# Finite difference calculation of the clamped-ion
# piezoelectric constants of AlAs
# (M. Veithen, 3.5.2005)

# strain: eta_4 = 0.00
acell1  7.5232751513E+00  7.5232751513E+00  7.5232751513E+00
rprim1        0.0000000000E+00  7.0710678119E-01  7.0710678119E-01
              7.0710678119E-01  0.0000000000E+00  7.0710678119E-01
              7.0710678119E-01  7.0710678119E-01  0.0000000000E+00 

# strain: eta_4 = 0.01
acell2  7.5608915270934176  7.52332217165949135  7.52332217165949135
rprim2     0.                     0.70710678118654746    0.70710678118654746 
           0.70710236181059671    0.00353551180905298    0.70710236181059671 
           0.70710236181059671    0.70710236181059671    0.00353551180905298

# strain: eta_4 = -0.01
acell3  7.48565877558004988  7.52332217165949135  7.52332217165949135
rprim3     0.                     0.70710678118654757    0.70710678118654757
           0.70710236181059671   -0.00353551180905298    0.70710236181059671 
           0.70710236181059671    0.70710236181059671   -0.00353551180905298



#Definition des atomes
#*********************
   natom 2
   ntypat 2
   znucl 13 33
   typat 1 2
   ixc 3
   xred   0.00  0.00  0.00
          0.25  0.25  0.25

#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


nbdbuf 0

