Contact
Surface Physics Group
Department of Surface and Plasma MFF UK

V Holešovičkách 747/2
CZ-180 00 Praha 8 - Libeň
Tel.: +420-95155-2776
GALLERY

Little things often harbour a great secret - the physics of nanoword.

Software

Here you can find software developed in our group. At present, there is just one piece.

AQuaLEED

AQuaLEED (formerly AutoLEED) is a computer program for surface structure determination from LEED intensity-voltage curves. Its name stands for Automated Quantitative Low-Energy Electron Diffraction. AQuaLEED is based on the established Barbieri/Van Hove program packages. Details can be found in the poster (PDF, 805 KiB) and in the program documentation.

Important notice

(published on 2016-07-29)

A serious bug has been found in the POWELL subroutine of the underlying SATLEED package. This subroutine performs the model optimization if OptMethod = P (default setting in AQuaLEED). The bug may cause SATLEED and thus AQuaLEED to report incorrect atom displacements and inner potential. As a quick fix, please download the following file and replace the file LEED-codes/satleed_common.f in your AQuaLEED installation by the downloaded file (the file name is altered by the server - make sure to use the correct file name and overwrite the old file):

satleed_common.f (453 KiB)

This quick fix is intended for AQuaLEED version 2.0.3α and has not been tested with older versions.

A beta version, which will include this and other bug fixes, is in preparation.

Other news

Computer Physics Communications rejected our manuscript describing AQuaLEED due to recent changes in their software licensing policy (incompatible with licensing conditions of SATLEED). A revised manuscript will be submitted to another journal.

Current version: 2.0.3α (2015-12-23)

Choose format for download:
AQuaLEED_2.0.3a.7z (848 KiB)
AQuaLEED_2.0.3a.tar.bz2 (1.28 MiB, contains symbolic links)
AQuaLEED_2.0.3a.zip (1.78 MiB)

New in this version: important bug fixes for ionic crystals.

Terms of use

You can use AQuaLEED for any research work free of charge. You are only required to declare its use and to cite the sources. The declaration must include a mention of the underlying package, SATLEED. There is no mandatory form of the declaration, but here is an example: “The LEED calculations were performed using the AQuaLEED package, which is based on the Barbieri/Van Hove SATLEED package.” If interlayer scattering is calculated using layer doubling (stacking), then this is better: “The LEED calculations were performed using the AQuaLEED package, which is based on the Barbieri/Van Hove SATLEED package and on the layer stacking implementation by N. Materer.”

The sources to be cited are:

  • A scientific paper which will be submitted by J. Lachnitt to Computer Physics Communications or another relevant journal in early 2016 (tentative title: “AQuaLEED: New level of automation in quantitative analysis of low-energy electron diffraction”). After the paper is published, you should cite it properly. Before its publication, please cite AQuaLEED as private communication, e.g. like this:
    J. Lachnitt: AQuaLEED [software]. Private communication.
  • The phase shift calculation package and SATLEED (see Prof. Van Hove's LEED page for more information):
    A. Barbieri and M. A. Van Hove: private communication (http://www.icts.hkbu.edu.hk/vanhove/).
  • LD-SATLEED (only if layer doubling/stacking is employed):
    N. F. Materer: Layer stacking implementation of tensor low energy electron diffraction. Surf. Sci. 491 (1–2), 2001, pp. 131–139. DOI: 10.1016/S0039-6028(01)01383-8.

No permission for commercial use of AQuaLEED is granted through these terms of use. If you are interested in obtaining a commercial license, please contact the author.

Redistribution of the phase shift calculation package and SATLEED is forbidden without prior permission from the authors. Since the packages are included in AQuaLEED, this restriction applies to AQuaLEED as well. Instead of redistributing AQuaLEED, please refer to its official distribution site(s), preferably http://physics.mff.cuni.cz/kfpp/povrchy/software or the above-mentioned paper (if already published).

AQuaLEED is provided “as is”. Although it is developed with good intentions, there is no guarantee that it will work as expected. The author in largest possible extent disclaims his responsibility for any harm caused by AQuaLEED or by inability to use it.

Archive of old versions

2.0.2α 2.0.1α 2.0.0α 1.2.1α 1.2.0α 1.1.1α 1.1.0α 1.0.2α 1.0.1α 1.0.0α