# Crystalline silicon : print the pwfn.data file,
# for use in a subsequent run of the CASINO code.
#

prtwf 2

#Definition of the unit cell
acell 3*10.259324          # 
rprim  0.0  0.5  0.5   # In tutorials 1 and 2, these primitive vectors 
       0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1 
       0.5  0.5  0.0   # that is, the default.

#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.
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   -1/8 -1/8 -1/8 # Triplet giving the REDUCED coordinate of atom 1.
   1/8  1/8  1/8  # Triplet giving the REDUCED coordinate of atom 2.
                  # Note the use of fractions (remember the limited 
                  # interpreter capabilities of ABINIT)

#Definition of the planewave basis set
ecut  7.5         # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
kptopt 2          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 2 2 2       # This is a 1x1x1 grid based on the primitive vectors
nshiftk 1         # of the reciprocal space (that form a BCC lattice !),
                  # repeated four times, with different shifts :
shiftk 0 0 0

kptnrm 1
istwfk 1 1 1 1 1 1 1 1

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
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.
nsppol 2    spinmagntarget  0.0d0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = tsv4_90.out, tolnlines=0, tolabs=0.0, tolrel=0.0
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% description = 
#%%   Crystalline silicon : print the pwfn.data file,
#%%   for use in a subsequent run of the CASINO code.
#%%<END TEST_INFO>