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 GUI: nextnanomat
 Tool: nextnano
 Tool: nextnano++
 Tool: nextnano.QCL
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output-section

It is possible to modify the output, i.e. to add additional output files based on section of the original data. This is very convenient especially for 3D simulations.

  • Output the structure within minimum and maximum values along x, y and z direction, i.e. define an interval for the relevant output ("range").
  • Output a 1D slice in a 2D or 3D simulation.
  • Output a 2D slice in a 3D simulation.

!------------------------------------------------------!
$output-section                               optional !
 section-number                integer        required !
 section-name                  character      required !
 section-type                  character      required !
 x                             double         optional !
 y                             double         optional !
 z                             double         optional !
 range-x                       double_array   optional !
 range-y                       double_array   optional !
 range-z                       double_array   optional !
$end_output-section                           optional !
!------------------------------------------------------!
 

Syntax

 section-number  = 1             ! must be an integer number for each section,
                 = 2             !
dense and ascending numbering for each section
                 = ...           !

 section-name    = wetting_layer ! This string will become part of the filename so that section files can easily be identified.

 section-type    = x             ! range section for a 1D simulation, 1D slice section for a 2D or 3D simulation
                 = y             !
range section for a 1D simulation, 1D slice section for a 2D or 3D simulation
                 = z             !
range section for a 1D simulation, 1D slice section for a 2D or 3D simulation
                 = xy            !
range section for a 2D simulation, 2D slice section for a 3D simulation
                 = xz            !
range section for a 2D simulation, 2D slice section for a 3D simulation
                 = yz            !
range section for a 2D simulation, 2D slice section for a 3D simulation
                 = xyz           !
range section for a 3D simulation

 x               = 0d0           ! position coordinate where section slice should be applied: x = constant [nm]
 y               = 40d0          !
position coordinate where section slice should be applied: y = constant [nm]
 z               = 40d0          !
position coordinate where section slice should be applied: z = constant [nm]

 range-x         =  0d0  20d0    ! Output this range only, i.e. within the interval [xmin,xmax].
 range-y         =  20d0 30d0    !
Output this range only, i.e. within the interval [ymin,ymax].
 range-z         = -30d0 30d0    !
Output this range only, i.e. within the interval [zmin,zmax].
                                 ! If range is not specified, the whole interval is taken.

 

Here is an example for a 1D simulation.

!------------------------------------------------------!
$output-section                                        !
                                                       !
 section-number = 1   section-name = range   section-type = x   range-x = -20d0  20d0
                                                       !
$end_output-section                                    !
!------------------------------------------------------!

The following output files are created:

  • section-number = 1: material_grid1D_range_x.dat - 1D section plot along the x direction within the interval [xmin = -20 nm, xmax = 20 nm]

 

 

Here is an example for a 2D simulation.

!------------------------------------------------------!
$output-section                                        !
                                                       !
 section-number = 1   section-name = slice_along   section-type = x     y = 0d0                range-x = -20d0 20d0
 section-number = 2   section-name = slice_along   section-type = y     x = 0d0
 section-number = 3   section-name = range         section-type = xy    range-x = -20d0 20d0   range-y = -30d0 30d0
                                                       !
$end_output-section                                    !
!------------------------------------------------------!

The following output files are created:

  • section-number = 1: material_grid3D_slice_along_x.vtr - 1D slice along the x direction for y = constant = 0 nm within the interval [xmin = -20 nm, xmax = 20 nm]
  • section-number = 2: material_grid3D_slice_along_y.vtr - 1D slice along the y direction for x = constant = 0
  • section-number = 3: material_grid3D_range_xy.vtr      - 2D section plot within the interval [xmin = -20 nm, xmax = 20 nm],  [ymin = -30 nm, ymax = 30 nm]

 

 

Here is an example for a 3D simulation.

!------------------------------------------------------!
$output-section                                        !
                                                       !
 section-number = 1   section-name = middle        section-type = xy    z = 122d0             range-x = 20d0 80d0
 section-number =
2   section-name = middle        section-type = xz    y = 50d0
 section-number = 3   section-name = slice_along   section-type = x     y = 50d0 z = 122d0    range-x = 20d0 80d0
 section-number =
4   section-name =
slice_along   section-type = y     x = 50d0 z = 122d0
 section-number = 5   section-name = range         section-type = xyz   range-x = 20d0 80d0   range-y = 20d0 80d0   range-z = 50d0 150d0
                                                       !
$end_output-section                                    !
!------------------------------------------------------!

The following output files are created:

  • section-number = 1: material_grid3D_middle_xy.vtr     - 2D slice in the (xy) plane for z = constant = 122 nm within the interval [xmin = 20 nm, xmax = 80 nm], [ymin = default, ymax = default]]
  • section-number = 2: material_grid3D_middle_xz.vtr     - 2D slice in the (xz) plane for y = constant = 50 nm
  • section-number = 3: material_grid3D_slice_along_x.vtr - 1D slice along the x direction for y = constant = 50 nm and z = constant = 122 nm within the interval [xmin = 20 nm, xmax = 80 nm]
  • section-number = 4: material_grid3D_slice_along_y.vtr - 1D slice along the y direction for x = constant = 50 nm and z = constant = 122 nm
  • section-number = 5: material_grid3D_range_xyz.vtr     - 3D section plot within the interval [xmin = 20 nm, xmax = 80 nm],  [ymin = 20 nm, ymax = 80 nm],  [zmin = 50 nm, zmax = 150 nm]

 

Note: There is also the possibility to print out certain quantities at a particular grid point, see
 $output-bandstructure
  output-grid-position = ...