#Test the use of a double loop, up to a dataset number that is beyond 1000 (last one is 1022).

# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.

ndtset 204
udtset 102 2

# Translate the atoms from one dataset to the next one
xred:?            # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.
xred+?   6*0.0001
chksymbreak 0

#Definition of the planewave basis set
 ecut 4.0
#ecut:? 4.0         # Starting kinetic energy cut-off, in Hartree
#ecut+? 0.1         # Increment of kinetic energy cut-off, in Hartree

getwfk11  0
getwfk  -2

#Dataset 1 : usual self-consistent calculation
kptopt?1 1          # Option for the automatic generation of k points,
                   # taking into account the symmetry
nshiftk?1 4
shiftk?1  0.5 0.5 0.5  # These shifts will be the same for all grids
          0.5 0.0 0.0
          0.0 0.5 0.0
          0.0 0.0 0.5
ngkpt?1  1 1 1
prtden?1  1         # Print the density, for use by dataset 2
toldfe?1  1.0d-6    # This value is way too large for most realistic studies of materials

#Dataset 2 : the band structure
iscf?2    -2
getden?2  -1
kptopt?2  -1
nband?2   8
ndivk?2   2     # 2 divisions of the segment
kptbounds?2  0.5  0.0  0.0 # L point
             0.0  0.0  0.0 # Gamma point
tolwfr?2  1.0d-12
enunit?2  1             # Will output the eigenenergies in eV


#Definition of the unit cell
acell 3*10.217         # This is equivalent to   10.217 10.217 10.217
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 14          # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Silicon.

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
diemac 12.0       # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.

#timopt 1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t34.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options =  
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Crystalline silicon. Diamond structure.
#%%   Quick test of the use of datasets with a numbering beyond 1000 (the last one is 1022).
#%%   (Tests 35-40 are for response-function)
#%%<END TEST_INFO>