LEED Calculation Home Page


Several of our LEED program packages are available for free downloading from this site. This page describes general features of the packages. Consult the Guide below for help in choosing the right package(s) for you: normally the choice will be one of the LEED packages together with the phase shift program package, also available on this page.

NEW (2016): AQuaLEED (Automated Quantitative Low-Energy Electron Diffraction) is a new free package written by Jan Lachnitt in Python, which integrates the Barbieri/Van Hove programs in a compact unit with a new interface and which automates the whole structure analysis


The LEED packages are designed for surface structure determination from experimental LEED IV curves. They are primarily used with ordered, commensurate surface structures. They can also be applied unchanged to adsorbate systems with lattice-gas disorder (and some incommensurate structures), by simulating diffuse LEED. No spin polarization is included. Relativistic effects are only included through (spin-averaged) relativistic phase shifts.

Computer platforms

The programs can run on PCs, workstations and larger computers, with a few exceptions (such as some SGI workstations for LEEDSATL). The LEED programs are supplied as Fortran source. They can be compiled under Fortran 77. The phase shift programs require Fortran 90.

Conditions of use

The programs can be downloaded for free and may be freely used, but not distributed. We ask that new users obtain copies from this web site. No guarantee of correct results can be given: the calculations are performed at the users' own risk.


The authors require that an acknowledgment be included in publications, such as: "The LEED calculations were performed using programs from [or derived from] the Barbieri/Van Hove Symmetrized Automated LEED [or SATLEED] package." Also, a reference to the origin of the LEED programs should be included in your publications, as follows:

Guide to the selection of a LEED package

Several LEED packages are available, with different capabilities. Generally speaking, the symmetrized automated tensor LEED program (SATLEED = LEEDSATL) is the most recommended, versatile and up-to-date package. SATLEED, like the other packages, should normally be supplemented by the phase shift package: the phase shifts are needed as input to the LEED calculations. A tabulation of some older phase shifts and related data is also available as a package.

The different packages are briefly outlined and contrasted below. Each package contains its own more detailed documentation, viewable after downloading.

NOTE: The packages contain FORTRAN source code and sample input and output files.

WARNING: DO NOT MIX SUBROUTINES BETWEEN THE DIFFERENT PACKAGES! They are generally incompatible, even when they have the same names.

NOTE: R-factor programs are embedded within all automated tensor LEED packages, and thus need not be obtained or used separately.



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