# Crystalline silicon
# Computation of the non-self-consistent kinetic energy,
# from a fixed density, but with a different number of k points

  ndtset 5

#First dataset
  ngkpt1 2 2 2
 toldfe1 1.0d-8

#Second dataset   Should reproduce the same energies as in dataset 1
   iscf2 -3
 getden2 1
  ngkpt2 2 2 2
 tolwfr2 1.0d-14

#Third dataset    ngkpt is changed
   iscf3 -3
 getden3 1
  ngkpt3 4 4 4
 tolwfr3 1.0d-14
  prtwf3 1

#Fourth dataset   ngkpt is still different. Read WFK from third dataset to speed up the computation
   iscf4 -3
 getden4 1
 getwfk4 3
  ngkpt4 6 6 6
 tolwfr4 1.0d-14

#Fifth dataset    Another way to get the non-self-consistent kinetic energy
 getden5 1
 getwfk5 3
  ngkpt5 4 4 4
  nstep5  1
 nnsclo5 10
 tolwfr5 1.0d-14


#Definition of the unit cell
acell 3*10.18          # This is equivalent to   10.18 10.18 10.18
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
   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.
                  # Note the use of fractions (remember the limited
                  # interpreter capabilities of ABINIT)

#Definition of the planewave basis set
ecut  8.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
ngkpt 2 2 2       # This is a 2x2x2 grid based on the primitive vectors
nshiftk 4         # of the reciprocal space (that form a BCC lattice !),
                  # repeated four times, with different shifts :
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5
                  # In cartesian coordinates, this grid is simple cubic, and
                  # actually corresponds to the
                  # so-called 4x4x4 Monkhorst-Pack grid

#Definition of the SCF procedure
nstep 12          # Maximal number of SCF cycles or non-self-consistent optimisations
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.

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t60.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% nprocs_to_test = 
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Crystalline Silicon
#%%   Computation of the non-self-consistent kinetic energy at fixed density.
#%%<END TEST_INFO>