Here you can find software developed in our group. At present, there is just one piece.
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.
(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.
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)
New in this version: important bug fixes for ionic crystals.
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.
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.