# 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
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t53.out, tolnlines=7, tolabs=1.000e-08, tolrel=5.000e-04
#%% psp_files= C.GGA_X_PBE+GGA_C_PBE-paw.xml
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = F. Jollet
#%% keywords = HF
#%% description = Test of HSE06 in PAW
#%%