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  raw-data-output

 

 

 
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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.

 

 
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