# -----------------------------------------------------------------
# Orbital interaction in Copper
# -----------------------------------------------------------------

ndtset 4
jdtset 1 2 3 4
#jdtset 1 2 3 4
pawprtvol 3
paral_kgb 0

# -----------------------------------------------------------------
# Parameters common to all datasets
# -----------------------------------------------------------------

# Convergence parameters
nstep     20
nline     5
nnsclo    2
ecut      8.0
pawecutdg 12.0
#tolvrs    1.0d-15
tolwfr    1.0d-10

occopt    3
tsmear    0.0036749
 
# Physical parameters
natom     1
ntypat    1
typat     1 
znucl     29.0 

xred      0.00 0.00 0.00
#          0.25 0.25 0.25

chkprim   0

acell     3*6.822

rprim     0.5 0.5 0.0
          0.0 0.5 0.5
          0.5 0.0 0.5
          

ngkpt     3 3 3
nshiftk   1
shiftk    0 0 0
istwfk    *1

nsym      1
nband     30

pawovlp    -1
# -----------------------------------------------------------------
#   First dataset
# -----------------------------------------------------------------
nsym1     0


# -----------------------------------------------------------------
#   Second dataset
# -----------------------------------------------------------------
getden2  -1
nstep2    20
nnsclo2   3
nline2    3 


# -----------------------------------------------------------------
#   Third dataset
# -----------------------------------------------------------------

getwfk3   2
getden3   2
nbandkss3 2
kssform3   3
prtdos3    3

plowan_compute3 1
plowan_bandi3  5
plowan_bandf3 10
plowan_natom3  1
plowan_iatom3   1 
plowan_nbl3     1
plowan_lcalc3   2
plowan_projcalc3  5

plowan_realspace3  1
plowan_nt3  2
plowan_it3  0 0 0 1 0 0

# -----------------------------------------------------------------
#   Fourth dataset, to print the band structure along critical lines
# -----------------------------------------------------------------

getden4  2
nbandkss4 2
kssform4   3
pawfatbnd4 1

plowan_compute4 1
plowan_bandi4  5
plowan_bandf4 10
plowan_natom4  1
plowan_iatom4   1 
plowan_nbl4     1
plowan_lcalc4   2
plowan_projcalc4  5






#Parameters (to uncomment) for bands structure 
iscf4      -2                                    
kptopt4     -5               
ndivk4      10 5 7 7 11
kptbounds4  0.0 0.0 0.0 #Gamma
            0.0 1/2 1/2 #X
            1/4 1/2 3/4 #W
            1/2 1/2 1/2 #L
            0.0 0.0 0.0 #Gamma
            3/8 3/8 3/4 #K



 pp_dirpath "$ABI_PSPDIR"
 pseudos "Cu_LDA_abinit"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT
#%% [files]
#%% files_to_test = 
#%%   t76.out, tolnlines = 5, tolabs = 1.0E-15, tolrel = 1.0E-20, fld_options = 
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = A. Gerossier, B. Amadon
#%% keywords = PAW, Projected_Wannier 
#%% description = 
#%%    Calculation of Projected Wannier functions and compute band structure 
#%%    in the d orbital Wannier basis
#%% topics = Wannier, ElecBandStructure
#%%<END TEST_INFO>