#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
   xred  0    0    0
         0.25 0.25 0.25
   ixc 1

#k-point grid, scf cycle and plane wave basis
#********************************************
   nstep  100
   ecut  3
   ngkpt 2 2 2
   nbdbuf 0
  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  7
jdtset  11
        21  22  23
        31  32  33

###############################################################################
#                                                                             #
#                DATASET 1?:Calculation for zero electric field               #
#                                                                             #
###############################################################################

#DATASET11 : scf calculation: GS WF in the BZ
#********************************************
   prtden11   1
   kptopt11   1
   toldfe11   1.0d-12
 berryopt11  -1
    rfdir11   1 1 1


###############################################################################
#                                                                             #
#            DATASET 2?:Calculation for a positive electric field             #
#                                                                             #
###############################################################################

#Common variables
#****************
   nband2?    4
   kptopt2?   1
   berryopt2? 4
   toldfe2?   1.0d-12
   rfdir2?    1 1 1

#Value of the electric field for each DATASET
#********************************************
   efield21  1.0d-4 0.0 0.0         getwfk21 11
   efield22  2.0d-4 0.0 0.0         getwfk22 21 
   efield23  3.0d-4 0.0 0.0         getwfk23 22


###############################################################################
#                                                                             #
#            DATASET 3?:Calculation for a negative electric field             #
#                                                                             #
###############################################################################

#Common variables
#****************
   nband3?    4
   kptopt3?   1
   berryopt3? 4
   toldfe3?   1.0d-12
   rfdir3?    1 1 1

#Value of the electric field for each DATASET
#********************************************
   efield31  -1.0d-4 0.0 0.0         getwfk31 11
   efield32  -2.0d-4 0.0 0.0         getwfk32 31
   efield33  -3.0d-4 0.0 0.0         getwfk33 32


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tsv4_78.out, tolnlines=  0, tolabs=  5.757e-08, tolrel=  1.001e+00, fld_options=-easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Veithen
#%% keywords = NC, DFPT
#%% description = 
#%%   AlAs, zinc-blende structure.
#%%   Finite electric field calculation
#%%   In order to perform a first-principles calculation in an electric
#%%   field, the wavefunctions must be initialized properly. Therefore,
#%%   I do first a GS calculation to obtain the WF in the whole BZ under
#%%   zero electric field. Then, I increase the electric field slowly in
#%%   successive datasets. The calculation for each dataset is initialized
#%%   using the WF of a previous one.
#%%   I consider both positive and negative electric fields.
#%%   WARNING : HAS BEEN TRANSFERRED TO tests/seq
#%%<END TEST_INFO>