# Zinc-blende GaAs (2 atoms per unit cell),
#    using old, rather inaccurate psps.
#    Computation of the Berry phase.
#    Test the doubling of the step of the sampling.

#Definition of the cell
#**********************
   acell 3*10.67695686
   rprim 0  0.5 0.5
         0.5 0  0.5
         0.5 0.5 0

   ndtset 4

#Definition of the atoms
#***********************
   ntypat 2
   znucl 31 33
   ixc 1
   natom 2
   typat 1 2
   xcart 0    0    0
           3*2.6692392150

#Definition of the plane wave basis
#**********************************
   ecut 3 
   nshiftk 1
   shiftk 3*0.0

#SCF procedure
#*************
   nstep 200
   diemac 12.0

#Dataset1: wavefunction in IZB
#*****************************
   prtden1 1
   ngkpt1 4 4 4
   kptopt1 1
   toldfe1 1.0d-10

#Dataset2: mesh 4 4 20 in the whole BZ
#*************************************
   berryopt2 1
   nberry2 2
   bdberry2 1 4 
   kberry2 1 0 0
           2 0 0
   iscf2 -2
   nband2 4 
   kptopt2 2
   ngkpt2 20 4 4
   getden2 1
   tolwfr2 1.0d-12
   getwfk2 1
   istwfk2 164*1      ! Insist on full storage mode
 
#Dataset3: unshifted mesh 10 4 4 
#*******************************
   berryopt3 1
   nberry3 1
   bdberry3 1 4
   kberry3 1 0 0
   iscf3 -2
   nband3 4
   kptopt3 2
   ngkpt3 10 4 4
   getden3 1
   tolwfr3 1.0d-12
   getwfk3 2
   istwfk3 84*1       ! Insist on full storage mode


#Dataset4: shifted mesh 10 4 4
#*****************************
   nshiftk4 1
   shiftk4 0.5 0 0
   berryopt4 1
   nberry4 1
   bdberry4 1 4
   kberry4 1 0 0
   iscf4 -2
   nband4 4
   kptopt4 2
   ngkpt4 10 4 4
   getden4 1
   tolwfr4 1.0d-12
   getwfk4 2
   istwfk4 80*1       ! Insist on full storage mode

# mkmem 0
nbdbuf 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "31ga.SGS_mod, 33as.SGS_mod"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = tsv3_04.out, tolnlines=2, tolabs=1.1e-7, tolrel=1.2e-3, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% description = 
#%%   Zinc-blende GaAs (2 atoms per unit cell),
#%%   using old, rather inaccurate psps.
#%%   Computation of the Berry phase.
#%%   Test the doubling of the step of the sampling.
#%%<END TEST_INFO>