# Finite difference calculation of the Born effective charges of AlAs
# (after M. Veithen, 04.5.2005)
#

#Definition of the different datasets
#************************************


ndtset 12
udtset 4 3

kptopt1? 3
kptopt2? 2
kptopt3? 4
kptopt4? 1

symmorphi 0

xcart?1   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
         2.6325000000E+00  2.6325000000E+00  2.6325000000E+00

xcart?2   1.0000000000E-02  0.0000000000E+00  0.0000000000E+00
         2.6325000000E+00  2.6325000000E+00  2.6325000000E+00

xcart?3  -1.0000000000E-02  0.0000000000E+00  0.0000000000E+00
         2.6325000000E+00  2.6325000000E+00  2.6325000000E+00


#Definition of the elementary cell
#*********************************
   acell 3*10.53
   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

#Definition of the SCF procedure
#*******************************
   tolvrs 1.0d-20 # ultratight convergence so all test
                  # platforms show same convergence
                  # behavior in the 10 allowed steps
   nstep 10


#Definition of the plane wave basis set
#**************************************
   ecut  4
   pawecutdg 8
   ecutsm 0.5
   dilatmx 1.05
   ngkpt 2 2 2 # do not expect converged results with such
               # coarse k point mesh!!
   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

# Berry phase calculation of the polarization
#********************************************
   nband 4
   nbdbuf 0
   berryopt -1
   rfdir 1 1 1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "al_ps.abinit.paw, as_ps.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t42.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW, DFPT
#%% description = 
#%%   PAW Berrys Phase calculation of Born effective charge in AlAs by
#%%   finite differences (contributed by J. Zwanziger, adapted from efield tutorial).
#%%
#%%   MG: Very problematic in parallel (run get stuck!)
#%%<END TEST_INFO>