# Crystalline diamond : computation of the total energy
#
#iomode 1 # HF does not support MPI-IO!!
ndtset 2 # Two datasets : 1) LDA 2) PBE0
#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
#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 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 8 # Maximal number of SCF cycles
toldfe 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)
diemac 12.0
nsppol 2 spinmagntarget 0.0d0
#Definition of the Hartree-Fock calculation
ixc2 42 # Calculation with PBE0 functional
getwfk2 -1 # Start from previous LDA wavefunctions to ease convergence
#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.
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/6c.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = !HAVE_NETCDF_DEFAULT, !HAVE_MPI_IO_DEFAULT
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test = t94_MPI4.out, tolnlines=0, tolabs=0.000e+00, tolrel=0.000e+00
#%% [extra_info]
#%% authors = C. Martins
#%% keywords = HF, PBE0
#%% description =
#%% Test of PBE0-1/3 in parallel
#%% NB: HF does not support MPI-IO. gmatteo will add support for HDF5 when this test
#%% will succeed with MPI-IO. For the time being, this test is disabled when we are in netcdf mode.
#%% topics = Hybrids
#%%