# Crystalline diamond : computation of the total energy
#

ndtset 3         # Three datasets : 1) GGA 2) HSE06 with PAW, just one step, without correction of forces
                 # then 3) HSE06 with PAW, again one step from case 1, with correction of forces.

#Definition of the unit cell
acell 3*6.740652601    # Data from PRB 48, 5058
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  6          # 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 10.0         # Maximal kinetic energy cut-off, in Hartree
ixc 11

#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
#kptopt 3
ngkpt 3 3 3       # This is a 3x3x3 grid based on the primitive vectors
nshiftk 1         # of the reciprocal space 
shiftk 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
toldfe 1.0d-12

diemac 12.0  

#Definition of the Hartree-Fock calculations
ixc2 -428         # Calculation with HSE06
ixc3 -428         # Calculation with HSE06
getwfk2 1         # Start from GGA wavefunctions to ease convergence
getwfk3 1         # Start from GGA wavefunctions to ease convergence
densfor_pred2 5   # No correction of forces
densfor_pred3 6   # Correction of forces using a "fallback" GGA functional
toldfe2 1.0d-7     # Will stop when, twice in a row, the difference
toldfe3 1.0d-7     # Will stop when, twice in a row, the difference
nstep2 1
nstep3 1


#Parameters for parallelization with Hartree-Fock
#npkpt2 2           # Number of processors for k-point parallelization
#nphf2  2           # Number of processors for occupied states parallelization
                   # The calculation thus requires npkpt*nphf processors.
pawecutdg 12.0
paral_atom 0
prtvol 10
istwfk 4*1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "C.GGA_X_PBE+GGA_C_PBE-paw.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t53.out, tolnlines=7, tolabs=1.000e-08, tolrel=5.000e-04
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = F. Jollet
#%% keywords = HF
#%% description = Test of HSE06 in PAW
#%%<END TEST_INFO>