# Crystalline aluminum : conventional cell, comparison with the primitive cell results
# Test of parallelism with downsampling of a conventional cell

 ndtset 5   
#ndtset 9  # Select this line for the full set. Not activated by default for CPU time reason.
 jdtset 11 21 22 23 24 25 26 27 28
 chkprim 0

#Definition of the k-point grid
 ngkpt  3*4      # This is a 4x4x4 grid, based on the conventional cell vectors
 nshiftk 1  shiftk 0.0 0.0 0.0

#k-point downsampling for Fock operator
 fockdownsampling21  0 0 0    # 1 kpt is left (BCC sampling of BZ)
 fockdownsampling22  -2 -2 2  # 2 kpts are left (BCC sampling of BZ)
 fockdownsampling23  -2 2 2   # 4 kpts are left, however with broken symmetry. Nevertheless ABINIT will just do the calculation.
 fockdownsampling24  3*-2     # 4 kpts are left (FCC sampling of BZ)
 fockdownsampling25  3*2      # 8 kpts are left
 fockdownsampling26  -1 -1 1  # 16 kpts are left (BCC sampling of BZ)
 fockdownsampling27  3*-1     # 32 kpts are left (FCC sampling of BZ)
 fockdownsampling28  3*1      # 64 kpts are left (full set)

 nstep 15          # Maximal number of SCF cycles
 toldfe 1.0d-8     # Will stop when, twice in a row, the difference

#DATASET 11  LDA (the pseudopotential for Al is with LDA)

#DATASET 2?  PBE0
 ixc2?      41
 getwfk2?   11

#Definition of occupation numbers
occopt 7
tsmear 0.04

#Definition of the unit cell
acell 3*7.60           # This is equivalent to   7.60 7.60 7.60

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 13          # 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 Aluminum


#Definition of the atoms
natom 4           # There is only one atom per cell
typat 4*1           # This atom is of type 1, that is, Aluminum
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.
   0.0  0.5  0.5
   0.5  0.0  0.5
   0.5  0.5  0.0

#Definition of the planewave basis set
ecut  6.0         # Maximal kinetic energy cut-off, in Hartree

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/13al.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 1, 2, 4, 10
#%% max_nprocs = 10
#%% [NCPU_1]
#%% files_to_test = t09_MPI1.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [NCPU_2]
#%% files_to_test = t09_MPI2.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [NCPU_4]
#%% files_to_test = t09_MPI4.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [NCPU_10]
#%% files_to_test = t09_MPI10.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords =
#%% description =
#%%   Crystalline aluminum, conventional cell. Test of downsampling for PBE0.
#%%   Examine grids whose density of points increase by steps of 2.
#%%   Results for the full set (including datasets 24 to 27, not allowed by default)
#%%        etotal22   -8.4795130935E+00
#%%        etotal23   -8.3994691038E+00
#%%        etotal24   -8.2706392613E+00
#%%        etotal25   -8.3398116419E+00
#%%        etotal26   -8.3799857985E+00
#%%        etotal27   -8.3581360592E+00
#%%        etotal28   -8.3742420892E+00
#%%   Note that dataset 23 corresponds to a non-symmetris 4 point grid. So, it is not expected to perform well,
#%%   but is included for testing purposes only.
#%%   Interestingly, the dataset 25 performs apparently better than the dataset 26.
#%%<END TEST_INFO>