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

# 4 June 2014 Electric field with PAW and forces
optforces 1
optstress 1

#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!!
               # polarization, stresses, and forces converge slowly
               # with berryphase calculations
   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   2

berryopt1 -1       rfdir    1 1 1

berryopt2  4       efield2   0.0001  0.0000  0.0000    getwfk2  1

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tsv7_70.out, tolnlines = 7, tolabs = 2.0E-6, tolrel = 3.0E-3, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW, DFPT
#%% description = 
#%%   PAW Berrys Phase calculation of forces in finite electric fields 
#%%   (contributed by J. Zwanziger, adapted from efield tutorial.)
#%%   Cannot be executed with more than 1 MPI node.
#%%<END TEST_INFO>