`Kernel`

code input keywords (`kernel.inp`

)

## Required keywords

## Optional keywords

`bare_coulomb_cutoff [float]`

`cell_box_truncation`

`cell_slab_truncation`

`cell_wire_truncation`

`coulomb_truncation_radius [float]`

`die_outside_sphere`

`dont_check_norms`

`dont_use_hdf5`

`energy_loss`

`exciton_Q_shift`

`extended_kernel`

`fermi_level [float]`

`fermi_level_absolute`

`fermi_level_relative`

`fullbz_replace`

`fullbz_write`

`g_sum_algo`

`high_memory`

`ignore_outside_sphere`

`low_comm`

`low_memory`

`mtxel_algo`

`n_ffts_per_batch [integer]`

`no_symmetries_coarse_grid`

`read_kpoints`

`screened_coulomb_cutoff [float]`

`screening_graphene`

`screening_metal`

`screening_semiconductor`

`spherical_truncation`

`use_symmetries_coarse_grid`

`use_wfn_hdf5`

`verbosity [integer]`

`w_sum_algo`

`wfn_hdf5_min_band_block [integer]`

`write_vcoul`

## Keyword documentation

### Screening type

How does the screening of the system behaves? (default=`screening_semiconductor`

)
BerkeleyGW uses this information to apply a different numerical
procedure to computing the diverging q\rightarrow 0 contribution
to the screened Coulomb potential W_{GG'}(q).
These models are not used in Hartree-Fock calculations.

`screening_semiconductor`

Use this flag on gapped system (**default**).

`screening_metal`

Use this flag on metallic system, i.e., constant DOS at the Fermi energy.

`screening_graphene`

Use this flag on systems with vanishing linear DOS at the Fermi level, such as graphene.

### Truncation schemes for the Coulomb potential

Since BerkerleyGW is a plane-wave-based code, one must truncate the Coulomb potential to avoid spurious interactions between repeated supercells when dealing with systems with reduced dimensionality. Make sure you understand how to setup your mean-field calculation so that the supercell is large enough to perform a truncation of the Coulomb potential.

`cell_box_truncation`

Truncate the Coulomb potential based on the Wigner-Seitz cell. This is the recommended truncation for 0D systems.

`cell_wire_truncation`

Truncation scheme for 1D systems, such as carbon nanotubes. The z direction is assumed to be periodic, and x and y confined.

`cell_slab_truncation`

Truncation scheme for 2D systems, such as graphene or monolayer MoS2. The z direction is assumed to be confined, and x and y periodic.

`spherical_truncation`

Truncate the Coulomb potential based on an analytical scheme.
This is ok for quasi-spherical systems, such as CH4 molecule or C60,
but the `cell_box_truncation`

is the most general and recommended
scheme. When using spherical truncation, you must also specify the
radius for the truncation in `spherical_truncation`

.

`coulomb_truncation_radius [float]`

This specifies the radius of for spherical truncation, in Bohr,
so that the Coulomb potential v(r) is zero for r larger than
these values. This flag is to be used together with `spherical_truncation`

.

### GPUs Parameters

Input parameters controlling the execution when running with GPU support.
For the default algorithm (keys ending with `_algo`

) the hierarchy depends on which programming models are compiled in (OpenACC, OpenMP-target and/or CPU (threaded or not)):
if all possible implementations have been compiled then the hierarchy is `OPENACC_ALGO`

> `OMP_TARGET_ALGO`

> `CPU_ALGO`

.

`mtxel_algo`

Controlling which algorithm to use for the GPU offload of the `mtxel`

kernel calculating charge matrix elements.
Possible values are `CPU_ALGO`

, `OPENACC_ALGO`

and `OMP_TARGET_ALGO`

(See section header for default values).

`g_sum_algo`

Controlling which algorithm to use for the GPU offload of the `g_sum`

kernel calculating the direct matrix elements.
Possible values are `CPU_ALGO`

, `OPENACC_ALGO`

and `OMP_TARGET_ALGO`

(See section header for default values).

`w_sum_algo`

Controlling which algorithm to use for the GPU offload of the `g_sum`

kernel calculating the screened coulomb matrix elements.
Possible values are `CPU_ALGO`

, `OPENACC_ALGO`

and `OMP_TARGET_ALGO`

(See section header for default values).

`n_ffts_per_batch [integer]`

Control how many FFTs to perform simultaneously in the batched `mtxel`

kernel (Default 20).

### Misc. parameters

`number_val_bands [integer]`

Number of valence bands to include in the kernel of the BSE, counting down from the highest occupied state.

`number_cond_bands [integer]`

Number of conduction bands to include in the kernel of the BSE, counting up from lowest unnocupied state.

`screened_coulomb_cutoff [float]`

Energy cutoff for the screened Coulomb interaction, in Ry. The screened Coulomb interaction W_{GG'}(q) will contain all G-vectors with kinetic energy |q+G|^2 up to this cutoff. Default is the epsilon_cutoff used in the epsilon code. This value cannot be larger then the epsilon_cutoff or the bare_coulomb_cutoff.

`bare_coulomb_cutoff [float]`

Energy cutoff for the bare Coulomb interaction, in Ry. The bare Coulomb interaction v(G+q) will contain all G-vectors with kinetic energy |q+G|^2 up to this cutoff. Default is the WFN cutoff.

`fermi_level [float]`

Specify the Fermi level (in eV), if you want implicit doping
Note that value refers to energies *after* scissor shift or eqp corrections.
See also `fermi_level_absolute`

and `fermi_level_relative`

to control
the meaning of the Fermi level.

The Fermi level in keyword `fermi_level`

can be treated as an absolute
value or relative to that found from the mean field (default). Using
`fermi_level_absolute`

will force the code to recompute the Fermi level
regardless of existing occupations/ifmax array.

`fermi_level_absolute`

`fermi_level_relative`

`dont_use_hdf5`

Read from traditional simple binary format for epsmat/eps0mat instead of HDF5 file format. Relevant only if code is compiled with HDF5 support.

`verbosity [integer]`

Verbosity level, options are:

- 1: default
- 2: medium - info about k-points, symmetries, and eqp corrections.
- 3: high - full dump of the reduced and unfolded k-points.
- 4: log - log of various function calls. Use to debug code.
- 5: debug - extra debug statements. Use to debug code.
- 6: max - only use if instructed to, severe performance downgrade. Note that verbosity levels are cumulative. Most users will want to stick with level 1 and, at most, level 3. Only use level 4+ if debugging the code.

`use_wfn_hdf5`

Read WFN_co/WFNq_co in HDF5 format (i.e. read from WFN_co.h5/WFNq_co.h5).

`wfn_hdf5_min_band_block [integer]`

Define minimum band block size when reading WFN, default is a block of 128 Mb minimum, used mainly for debugging.

These flags define whether to use symmetries to unfold
the Brillouin zone or not in file `WFN_co`

(`use_symmetries_coarse_grid`

, `no_symmetries_coarse_grid`

).

In most cases, you probably want to use symmetries to unfold
the grid in `WFN_co`

.

Warning

Default is not to unfold!

`no_symmetries_coarse_grid`

`use_symmetries_coarse_grid`

`write_vcoul`

Write the bare Coulomb potential v(q+G) to file

`low_comm`

Low communication The default behavior of the code is to distribute the dielectric matrix among the processors. While this minimizes memory usage, it also increases the communication. By using the low_comm flag, each processor will store the whole dielectric matrix. It is advisable to use this flag whenever each PE has enough memory to hold the whole epsmat file.

`low_memory`

Low Memory option Calculate matrix elements separately for each k,c,v,k',c',v' pair

`high_memory`

High Memory option Save all wavefunction FFTs when calculating the BSE kernel. Overwrites the low_memory option.

`fullbz_replace`

'unfolded BZ' is from the kpoints in the WFN file 'full BZ' is generated from the kgrid parameters in the WFN file See comments in Common/checkbz.f90 for more details Replace unfolded BZ with full BZ

`fullbz_write`

Write unfolded BZ and full BZ to files

`die_outside_sphere`

Rotation of the k-points may bring G-vectors outside of the sphere. Use the following keywords to specify whether to die if some of the G-vectors fall outside of the sphere. The default is to ignore. Set to die in case screened_coulomb_cutoff = bare_coulomb_cutoff. Set to ignore in case screened_coulomb_cutoff < bare_coulomb_cutoff.

`ignore_outside_sphere`

`read_kpoints`

Flag to read k-points from the 'kpoints' file. The default is to read k-points from the wfn file.

`extended_kernel`

Calculates the kernel for all (n_1,n_2)\rightarrow(n_1',n_2') transitions, and not only the pairs involving (v,c)\rightarrow(v'c') transitions necessary within by the Tamm-Dancoff approximation (TDA).

Notes:

- With this option BerkeleyGW will calculate transitions beyond those needed by the full BSE, such as (v,v)\rightarrow(c,c).
- In principle, one should
*always*calculate these extra kernel blocks, because the interpolation routine in absorption mixes wavefunction characters, in particular for metallic and narrow-gap semiconductors. - You do not need these extended kernel blocks
*only*if you are*not interpolating*later on. However, the only way to do non-TDA absorption calculation right now is with the extended kernel flag, i.e., there's no intermediate option to include only (v,c)\rightarrow(c'v') transitions but not (v,v)\rightarrow(c'c'). - Only parallelization such that number of processors \le k^2 is supported.

`exciton_Q_shift`

Computes finite Q kernel (see `Kernel Overview`

).
Use the flag as follows:

`exciton_Q_shift Qflag Qx Qy Qz`

where

`Qflag`

0 : read \psi_{vk+Q} from`WFNq_co`

`Qflag`

1 : standard kernel calculation, (Q=0)`Qflag`

2 : Q shift is assumed commensurate with the kgrid so that \psi_{vk+Q} can be read from`WFN_co`

.

`Qx`

`Qy`

`Qz`

, specify the shift between the `WFN_co`

and `WFNq_co`

in crystal coordinates.
Note: this Q shift is not the center-of-mass momentum for the exciton being computed. There is a
relative negative sign! See `Kernel Overview`

.

Warning

Does not work with `use_symmetries_coarse_grid`

, WFN_co and WFNq_co must be
computed on the full BZ.

`energy_loss`

Include the long range part of the exchange, automatically activated in the case of `exciton_Q_shift`

calculation.

`dont_check_norms`

Whether we want to check WFN norms.