#NaF Berry phase calculation with GGA
#
#Primitive cell definition
#*************************
   acell 3*4.62 angstrom
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0

#Atom definition
#***************
   natom 2
   ntypat 2
   znucl 11 9 
   typat 1 2

#SCF parameters
#**************
   nstep 1


#Planewave basis
#***************
   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
         4.3652673487E+00  4.3652673487E+00  4.3652673487E+00

 nbdbuf 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Na.noRSO.9e.pawps, F.noRSO.rc1.4.pawps"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = tsv5_112.out,     tolnlines=  0, tolabs=  1.166e-06, tolrel= 5.000e-06, fld_options=-easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = PAW, DFPT
#%% authors =  P. Hermet
#%% description = 
#%%   NaF Sodium Fluoride FCC (rocksalt structure) with 2 atoms per cell.
#%%   Test computation of the Berry phase in PAW.
#%%<END TEST_INFO>