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.
!-------------------------------------------------------------------!
$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 = my-directory/
e.g. = raw_data/
Name of directory to which the files should be written. Must exist and
directory name has to include the slash (\ for DOS and / for UNIX).
potential = yes /
no
Flag whether to save the electrostatic potential.
fermi-levels = yes /
no
Flag whether to save the Fermi levels.
kp-eigenstates = yes /
no
Flag whether to save the k.p eigenstates and wave functions.
strain = yes / no
Flag whether to save the strain tensor.
Output:
Raw data
Filename:
potentials_store1D/2D/3D.raw
contains all relevant potentials
fermi_store1D/2D/3D.raw
contains Fermi levels
strain_store_eps1D/2D/3D.raw
contains strain tensor
kp_store1D/2D/3D.raw
contains k.p eigenstates
and wave functions |
Structure:
unformatted (binary format)
Comments
The unformatted data can be reused in the program to continue
some calculations. For details see for example flow
scheme or
$simulation-flow-control .
|