# Crystalline aluminum : conventional cell, comparison with the primitive cell results
ndtset 4
chkprim 0
#Definition of the k-point grid
ngkpt 3*2 # This is a 2x2x2 grid, based on the conventional cell vectors
nshiftk 1 shiftk 0.0 0.0 0.0
#k-point downsampling for Fock operator
fockdownsampling 3*2
nstep 15 # Maximal number of SCF cycles
toldfe 1.0d-8 # Will stop when, twice in a row, the difference
#DATASET 1 LDA (the pseudopotential for Al is with LDA)
#DATASET 2 HSE06
ixc2 -428
getwfk2 1
#DATASET 3 PBE0
ixc3 41
getwfk3 2
#DATASET 4 HSE03
ixc4 -427
getwfk4 1
#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
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t73.out, tolnlines= 0, tolabs= 0.0e-00, tolrel= 0.0e-00
#%% psp_files = 13al.pspgth
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords =
#%% description =
#%% Crystalline aluminum, conventional cell. Test of downsampling for HSE06, PBE0, HSE03.
#%% 2x2x2 for the k point grid in the FBZ
#%% 1x1x1 for the k point grid for the Fock operator in the FBZ
#%% The results can be directly compared with those of the test libxc#72, which use
#%% a primitive cell, instead of the conventional one here.
#%% The k point sampling (and down sampling) perfectly match.
#%% The observed difference is only due to the differing xc correlation real space sampling.
#%% Of course, the total energy from the present test is to be divided by 4, to find a total energy per atom.
#%% The results are, in Ha/atom (present test for conventional cell / previous for primitive cell / difference):
#%% LDA -2.075 716 / -2.075 718 / 0.000 002
#%% HSE06 -2.095 513 / -2.095 539 / 0.000 026
#%% PBE0 -2.081 192 / -2.081 193 / 0.000 001
#%% HSE03 -2.123 089 / -2.123 117 / 0.000 028
#%% The real space grid sampling cannot appear at the level of the Fock operator,
#%% that is completely formulated in reciprocal space. The real space functional
#%% from HSE06 and HSE03 is apparently more affected by the real space sampling than
#%% the one from LDA and PBE0 ...
#%%