$output-raw-data

Unformatted data output

In order to restart the calculation not from the very beginning but from the last calculated step on has to save the data including all internal structures. This is done by the keyword $output-raw-data. In order to keep files small, the format is binary and is not readable by outside programs.

The unformatted data can be reused in the program to continue some calculations. For details see for example flow-scheme in $simulation-flow-control.

$output-raw-data                        optional
 destination-directory     character    required
 potential                 character    optional
 fermi-levels              character    optional
 kp-eigenstates            character    optional
 strain                    character    optional
$end_output-raw-data                    optional

Syntax

destination-directory

type:

character

presence:

required

example:

my-directory/

example:

raw_data/

Name of directory to which the files should be written. The folder name has to include the backslash \ (or slash /).

potential

type:

character

presence:

optional

options:

yes or no

name of output file:

potentials_store1D/2D/3D.raw

file format:

binary (unformatted)

Flag whether to save the electrostatic potential.

fermi-levels

type:

character

presence:

optional

options:

yes or no

name of output file:

fermi_store1D/2D/3D.raw

file format:

binary (unformatted)

Flag whether to save the quasi-Fermi levels for electrons and holes.

kp-eigenstates

type:

character

presence:

optional

options:

yes or no

name of output file:

schroedinger_store1D/2D/3D.raw

name of output file:

kp_store1D/2D/3D.raw

file format:

binary (unformatted)

Flag whether to save the single-band or \(\mathbf{k} \cdot \mathbf{p}\) eigenstates and wave functions.

strain

type:

character

presence:

optional

options:

yes or no

name of output file:

strain_store1D/2D/3D.raw

file format:

binary (unformatted)

Flag whether to save the strain tensor.

Example

$output-raw-data
 destination-directory = raw_data/
 potential             = yes        ! 'yes' or 'no'
 fermi-levels          = yes        ! 'yes' or 'no'
 kp-eigenstates        = yes        ! 'yes' or 'no'
 strain                = yes        ! 'yes' or 'no'
$end_output-raw-data