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 [x_min,x_max]. range-y = 20d0 30d0 !Output this range only, i.e. within the interval [y_min,y_max]. range-z = -30d0 30d0 !Output this range only, i.e. within the interval [z_min,z_max].
!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 thexdirection within the interval [x_min = -20 nm, x_max = 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 [x_min = -20 nm, x_max = 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 [x_min = -20 nm, x_max = 20 nm], [y_min = -30 nm, y_max = 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 [x_min = 20 nm, x_max = 80 nm], [y_min = default, y_max = 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 [x_min = 20 nm, x_max = 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 [x_min = 20 nm, x_max = 80 nm], [y_min = 20 nm, y_max = 80 nm], [z_min = 50 nm, z_max = 150 nm]

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