#Lattice constants
#*****************
    acell    3*1.0616530850E+01
    rprim    0.0 0.5 0.5
             0.5 0.0 0.5
             0.5 0.5 0.0

#Definition of the atoms
#***********************
    natom    2
   ntypat    2
    znucl   13  33
    typat    1   2
      ixc    1
     xred    0.0  0.0  0.0
             0.25 0.25 0.25

#k-point grid, SCF cycle and plane wave basis
#********************************************
    nstep    100
     ecut    3
  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

nbdbuf 0

ndtset 4
jdtset 11
       21 22 23


# DATASET 11: GS calculations (WF in the iBZ)
# *******************************************
   prtden11   1
   kptopt11   1
   toldfe11   1.0d-12
    ngkpt11   2 2 2

# DATASETS 2? : Berry phase calculations
# **************************************
    getden2?    11
    getwfk2?    11
     nband2?    4
    tolwfr2?    1.0d-22
      iscf2?   -2
    kptopt2?    1
  berryopt2?   -1

     ngkpt21    4  2  2     rfdir21   1 0 0
     ngkpt22    2  4  2     rfdir22   0 1 0
     ngkpt23    2  2  4     rfdir23   0 0 1


  chksymbreak 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/13al.pspnc, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t72.in, t73.in, t74.in
#%% [files]
#%% files_to_test = 
#%%   t72.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Veithen
#%% keywords =  NC, DFPT
#%% description = 
#%%   AlAs, zinc-blende structure
#%%   Compute the polarization along strings
#%%   of k-points parallel to the primitive vectors of the reciprocal
#%%   lattice. The Berry phase calculations are performed
#%%   in three different datasets. For each datatset, ABINIT writes
#%%   the polarization in reduced coordinates to a DDB.
#%% topics = Berry
#%%<END TEST_INFO>