#################################################################
# Automatic test for ABINIT:                                    #
#    Test of several variables reserved to experienced users    #
#                              or used by developers            #
#                                                               #
#              BCC iron, ferromagnetic, GGA, PAW        MT 2009 #
#################################################################

# Datasets definition
  ndtset 3

! First dataset uses the default values

! In second dataset, default values are changed; the result should be the same
  pawnzlm2   0   ! Compute all moments of the densities (even if zero)
  pawstgylm2 0   ! Do not store g_l(r).Y_lm(r) quantities
  pawusecp2  1   ! <Psi)n|P_i>, projection of WFs are stored in memory
  pawlmix2   1   ! Mix only rhoij for l<=1

! In third dataset, default values are changed; the result may change
  pawlcutd3  3   ! Cut dev of on-site densities at l=3
  pawnhatxc3 0   ! Gradient of compensation density are numerically computed
  pawntheta3 15  ! Discretization for theta in augmentation regions
  pawnphi3   15  ! Discretization for phi in augmentation regions
  usexcnhat3 -1  ! Doesn't use compensation charge in XC terms   !! TODO: change the value to 0

! Temporary: paral_atom is not yet activated (ABINIT v6.15)
  paral_atom 0

#########################
# Common input parameters
  ! Unit cell
    acell   3*5.42
    rprim   -0.5  0.5  0.5
             0.5 -0.5  0.5
             0.5  0.5 -0.5
    ntypat 1  natom 1  typat 1
    znucl 26
    xred 0   0   0
    maxnsym 48

  ! K-points and occupations
    kptopt 1
    ngkpt 6 6 6
    nshiftk 1
    shiftk 1/2 1/2 1/2
    occopt 7
    tsmear 0.008
    nband 14
    spinat 0 0 5
    nsppol 2

  ! Convergence parameters
    ecut 7. pawecutdg 12.
    tolvrs 1.d-9
    nstep 20

!   Miscelaneous
    prtwf2 0  getwfk2 1
    prtwf3 0  getwfk3 1
    prteig 0 prtden 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "26fe.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t06.out, tolnlines = 4, tolabs = 1.010e-05, tolrel = 2.000e-03, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 28
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description = 
#%%   PAW: test of some variables reserved to experienced users or developers
#%%   BCC iron, ferromagnetic, GGA, PAW. Also tests maxnsym keyword.
#%% topics = PAW
#%%<END TEST_INFO>