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XCrySDen's Fermi
surface viewer

Table of
Contents

Visualization
of Fermi surface

Creating
the BXSF file

Description
of Fermi surface
viewer

Description
of top-toolbox

Description
of left-toolbox

Description
of status frame

Pop-up
menu

Mouse
events for display window

Visualization of Fermi surface

Creating the BXSF file
XCrySDen only visualizes Fermi
surfaces. This means it is user responsibility to calculate
eigenvalues in the irreducible wedge of Brillouin zone (IBZ).
These IBZ eigenvalues should then be generated over the whole BZ,
and stored in proper format, which is called Band XSF (BXSF). The
BXSF file can contain the eigenvalues of an arbitrary number of
bands. Here you can
find all the details about the BXSF format. Once the BXSF file is
constructed load it as xcrysden --bxsf file.bxsf or
use the File-->Open Structure
...-->Open BXSF (i.e. Fermi surface files) . In
a while the Fermi surface will be displayed in a viewer window.
Actually, the viewer is composed from notebook, holding the
corresponding Fermi surfaces of particular bands in separate
pages. Note for WIEN users: XCrySDen can automatically
calculate the eigenvalues using the WIEN program, and generate the
BXSF file. Please find more informations here.

Description of Fermi surface
viewer
Fermi surface viewer is composed from several
pages, each holding a Fermi surface of particular band. In bellow
figure, we see three tabs (i.e. Band #1, Band #2, and Band #3)
aimed at switching between different pages. At the top of each
page a top-toolbox is located. The left-toolbox is located on the
left side, while on the bottom we have a status frame.

From the version 1.4 on the XCrySDen can display the Fermi
surfaces of all the bands together (i.e. multi-band display of
Fermi surface). This option is accessed on the last (right-most)
page.

Description of top-toolbox

Degree of Interpolation
The degree
of interpolation can be set with the scale-widget. Press the
[Submit] for performing the interpolation (it takes some
time). The interpolation is the so-called LCASI interpolation,
which gives superior results to spline interpolation, since it
quenches the oscillations. Use this feature to improve the
quality of surfaces.

Zoom step
The zoom-step can be set with
scale-widget. Pressing [+] button enlarges Fermi surface,
while the [-] button shrinks the Fermi surface by
zoom-step amount.

Revert Sides
Reverts the front and back sides of
the surface, i.e., front-side becomes back-side and
vice-versa.

Revert Normals
Use this button when the
illumination of the Fermi surface is odd.

Here
you can read more details about the Revert Sides/Revert
Normals issues.

Description of left-toolbox
There are
seven buttons located on the left-toolbox. Their function is the
following:

-- displays Fermi
surface in Brillouin zone (BZ)

-- displays
Fermi surface in reciprocal unit cell

-- toggles the
cropping of Fermi surface to BZ

-- toggles the
display of the BZ and reciprocal unit cell frames

-- displays
the BZ and reciprocal unit cell in wireframe mode

-- displays
the BZ and reciprocal unit cell in transparent-solid mode

--
displays the BZ and reciprocal unit cell in transparent-solid +
wireframe mode

Description of status frame
Status
frame is located on the bottom of each page. On the left side of
the status frame the following informations are displayed: Fermi
energy, minimum eigenvalue of the current band, and maximum
eigenvalue of the current band. On the right side of the status
frame the Isolevel: [ ] entry is located where one can set
the isovalue of the isosurface to display (hence can be different
from Fermi level).

Pop-up menu
The Fermi surface viewer
does not use conventional menus. Instead it uses the pop-up menu
which appears upon right mouse button click (the other mouse
events are described in the Mouse
events for display window section). The pop-up menu
together with its five cascades look like:

Popup
menu

Palette cascade

File
cascade

View cascade

Display cascade

Modify
cascade

Mouse events for display window

Rotation: press-and-hold left mouse
button and move the pointer

Zoom (+): press-and-hold Shift + Left
mouse button and move the pointer up

Zoom (-): press-and-hold Shift + Left
mouse button and move the pointer down

Pop-up menu: press-and-hold the right
mouse button

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This document was last modified on Fri Dec 5 17:06:32 CET
2008