Hartree Fock For Bulk Tutorial

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

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 

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
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