# Crystalline silicon : computation of the total energy using HSE06 functional
# Norm-conserving. Check forces and stresses.
ndtset 3 # First LDA, then HSE06 from LibXC, then HSE03 from LibXC
#Definition of the unit cell
acell 3*10.217 # 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 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 6.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 3 3 3 # This is a 2x2x2 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 14 # Maximal number of SCF cycles
tolwfr1 1.0d-18
toldfe2 1.0d-7 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
toldfe3 1.0d-7
diemac 12.0
#Definition of the Hartree-Fock calculation
ixc2 -428 # Calculation with HSE06 functional
ixc3 -427 # Calculation with HSE03 functional
getwfk -1 # Start from previous wavefunctions to ease convergence
#Additional (and facultative) variables for Hartree-Fock
nkpthf 27 # number of k-point in the full-BZ
nbandhf 4 # number of occupied states
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t52.out, tolnlines=9, tolabs=3.000e-08, tolrel=5.000e-03
#%% psp_files= 14si.pspgth
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = X. Gonze, C. Martins
#%% keywords = HF, FAILS_IFMPI
#%% description = Test of HSE06 and HSE03 in sequential case, norm conserving, from LibXC
#%% XG170501 : I would have expected HSE06 and HSE03 total energies to be quite close to each other, which is not true,
#%% as LDA gives -7.867332Ha, HSE06 gives -7.887495 Ha and HSE03 gives -7.963222 Ha . Might be a problem ?
#%%