XCrySDen --
(X-Window) CRYstalline Structures and DENsities

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  Democritos scientific codes

 
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XCrySDen FAQ

Frequently Asked Questions

  1. How to change the black background of XCrySDen main window?

  2. I am trying to display the isosurface/contours, but I cannot see them?

  3. I played long to get a proper display of a given crystal structure. How it is possible to save this settings, so that the next time the crystal structure will be opened, it will appear in exactly the same way?

  4. Is it possible to plot all molecular orbitals in alike manner in some automatic way?

  5. It seems I can only print-to-file in EPS or PPM formats. How it is possible to print-to-file in JPG, GIF, PNG, TIFF or some other graphics format?

  6. I am not satisfied with the quality of printed figures. How can I improve the printing quality?

  7. The window fonts of XCrySDen are too big. How can I reduce their size?

  8. I would like to visualize with XCrySDen crystal structures and charge densities as calculated by program XXX. How to proceed?


Answers

  1. How to change the black background of XCrySDen main window?
    Press the Palette menu which is located on the left of the File menu and choose the color. Use the Custom ... entry for setting the custom background color.
  2. I am trying to display the isosurface/contours, but I cannot see them?
    Most likely the reason is that Lighting-Off display-mode is switched on, which cannot render the isosurface/contour. The Lighting-Off display-mode can render only molecules or crystals and nothing more. If you want to display isosurfaces, forces, Wigner-Seitz cells, etc., then switch to Lighting-On mode. Read here the description about Lighting-Off and Lighting-On display-modes.
  3. I played long to get a proper display of a given crystal structure. How it is possible to save this settings, so that the next time the crystal structure will be opened, it will appear in exactly the same way?
    Such settings can be saved via the File-->Save Current State and Structure menu. Say that you saved the file as file.xcrysden, then this file can be opened as: xcrysden -s file.xcrysden
  4. Is it possible to plot all molecular orbitals in alike manner in some automatic way?
    Yes it is, but it is not trivial. Here is a short recipe: (i) first, you need to display the first molecular orbital and set the display accordingly. (ii) Then this needs to be saved via the File-->Save Current State and Structure menu. (iii) then you need to write a simple shell-script where you embed the above saved file in such a way that the script will do a loop over the files where the molecular orbitals are stored. Here is a simple example (plot_all_MO.sh) with the self-contained description.
  5. It seems I can only print-to-file in EPS or PPM formats. How it is possible to print-to-file in JPG, GIF, PNG, TIFF or some other graphics format?
    The printing to graphics formats such as JPG, GIF, PNG, TIFF should be enabled in the ~/.xcrysden/custom-definitions file. Read here how to do this.
  6. I am not satisfied with the quality of printed figures. How can I improve the printing quality?
    You should read the Printing hints in the Printing-HOWTO, which explains how to get a good quality prints.
  7. The window fonts of XCrySDen are too big. How can I reduce their size?
    At the end of ~/.xcrysden/Xcrysden_defaults file add the line: *font: fixed. Instead of fixed, you can also specify any other font-name. Note: it is important that the added line *font: fixed is the last in the file !!!
  8. I would like to visualize with XCrySDen crystal structures and charge densities as calculated by program XXX. How to proceed?
    You need to transform your data into the XSF data format, and then load the converted XSF file. Here you can find a template for a simple unknown2xsf converting program written in Fortran 77. And here you can read how to specify the scalar-field in the XSF format.

    Jens Kunstmann has written an XSF-converting tool xsfConvert. Currently it can convert the data from the TB-LMTO-ASA and VASP programs to the XSF format.


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This document was last modified on Wed Oct 7 16:08:45 CEST 2015