# GaAs, Berry phase computation in PAW
#
#Elementary cell definition
#**************************
   acell 3*5.66 angstrom
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0
   natom 2
   ntypat 2
   znucl 13 33
   typat 1 2

#SCF definition
#**************
   nstep 1

#Plane wave basis set
#********************
   pawecutdg 80.

   ecut  40.
   kptopt 3
   ngkpt 2 2 2
   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
   toldfe 1.0d-12

# Berry phase calculation of the polarization
#********************************************
   berryopt -1
   rfdir 1 1 1

   xcart   1.0000000000E-02  0.0000000000E+00  0.0000000000E+00
           2.6739624669E+00  2.6739624669E+00  2.6739624669E+00

   nbdbuf 0

# Avoid printing density and wavefunction
#****************************************
   prtwf 0
   prtden 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Al.gga.uspp.paw, As_ps.abinit.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   tsv5_113.out,  tolnlines=  0, tolabs=  1.870e-06, tolrel=  5.000e-05, fld_options=-easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = PAW, DFPT
#%% authors =  P. Hermet
#%% description = 
#%%    GaAs with 2 atoms per cell.
#%%    Test computation of the Berry phase in PAW, with GGA functional.
#%%    WARNING : HAS BEEN TRANSFERRED TO tests/seq
#%%<END TEST_INFO>