# Finite electric field calculation of alas at clamped atomic positions
# (after M. Veithen, 04.5.2005)

#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
   xred  0.00  0.00  0.00
         0.25  0.25  0.25

#Definition of the SCF procedure
#*******************************
   toldfe 1.0d-22 # ultratight convergence so all test
                  # platforms show same convergence
                  # behavior in the 10 allowed steps
   nstep 10
   nband 4
   nbdbuf 0


#Definition of the plane wave basis set
#**************************************
   ecut  4
   pawecutdg 8
   ecutsm 0.5
   dilatmx 1.05

   kptopt 1
   symmorphi 0
   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


# ndtset  11
  ndtset   3
jdtset  11
        21  # 22  23  24  25     # The additional 8 values of the field have been suppressed to spare CPU time
        31  # 32  33  34  35

berryopt11 -1       rfdir11    1 1 1

berryopt21  4       efield21   0.0001  0.0001  0.0001    getwfk21  11
berryopt22  4       efield22   0.0002  0.0002  0.0002    getwfk22  21
berryopt23  4       efield23   0.0003  0.0003  0.0003    getwfk23  22
berryopt24  4       efield24   0.0004  0.0004  0.0004    getwfk24  23
berryopt25  4       efield25   0.0005  0.0005  0.0005    getwfk25  24

berryopt31  4       efield31  -0.0001 -0.0001 -0.0001    getwfk31  11
berryopt32  4       efield32  -0.0002 -0.0002 -0.0002    getwfk32  31
berryopt33  4       efield33  -0.0003 -0.0003 -0.0003    getwfk33  32
berryopt34  4       efield34  -0.0004 -0.0004 -0.0004    getwfk34  33
berryopt35  4       efield35  -0.0005 -0.0005 -0.0005    getwfk35  34

bfield 3*0.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t43.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 electric fields (contributed by J. Zwanziger, adapted from efield tutorial.)
#%%   Cannot be executed with more than 1 MPI node.
#%% topics = Berry
#%%<END TEST_INFO>