Please notify that currently the sparsity of quantities are not completely implemented in the FockAlgorithm BZ (i.e. via summation over Brillouin zone). For instance, the k-dependent vertex is still a full matrix. Therefore, for performance reasons, it is profitable to use OMP-parallel version of BLAS library. For instance, for Intel compiler this can be done with the architecture file
examples/arch/arch.inc.ifort.mkl_para
The program gwa is capable to perform a Hartree-Fock calculation for extended systems. This can be done only with a starting data a preceding DFT calculation performed by siesta.
In order to cause siesta to dump necessary information we use two parameters in the .fdf file
COOP.Write .true. # Writes .WFSX and .HSX files
WriteDenchar .true. # Writes .DIM and .PLD files
The gwa input file could be
FockAlgorithm BZ
DM_MixingAlgorithm LDA2HF SIMPLE LDA2HF
gwa_initialization siesta_pb
do_scf 1
eigmin_local 1e-5
eigmin_bilocal 1e-6
BZ_sampling 7 7 7
BZ_symmetry TIME-REVERSAL-ONLY NOSYM TIME-REVERSAL-ONLY
MeshCutoff 2050
xc_functional_import LDA
xc_functional HF
sosouri_const 1
DM_tolerance 1e-5
DM_MixingWeight 0.5
BlochPhaseConv Simple
LatticeConstant 6.831359449
BandLinesScale pi/a
BandLinesZero Fermi_energy
NBandLines 3
BandLine01 1 1.0 1.0 1.0 L
BandLine02 20 0.0 0.0 0.0 Gamma
BandLine03 20 2.0 0.0 0.0 U
verbosity 3
prod_basis_type MIXED DOMIPROD MIXED