Files
Input files
ViPErLEED has a number of input and control files, some of which are optional, depending on the worksegment (see above).
File 
Function 
Required 

What to execute, and how to interpret other input 
Always required 

Structural information 
Always required 

Vibrational amplitudes and site occupations 
Always required, can be generated automatically 

Which beams to calculate 
Always required, can be generated automatically from EXPBEAMS.csv 

What to vary during the search 
Required for delta calculations and search 

Experimental I(V) curves 
Required for \(R\)factor calculations and search 

Contains elastic electron scattering phaseshifts 
Generated automatically if needed 
Output files
ViPErLEED produces a number of output files, containing the results of
the requested calculations. They are stored in the OUT
subfolder.
File 
Function 
Output by 

Bestfit structure 

Bestfit vibrational amplitudes and occupations 

Theoretical I(V) curves 

Theoretical I(V) curves 

Progress information on current search 

Summary of several consecutive searches 

Plots of experimental and theoretical I(V) curves with \(R\) factors 
\(R\)factor calculation 

Same as Rfactor_plots, with Yfunctions and analysis 
\(R\)factor calculation 

\(R\) factors for onedimensional parameter variation 

\(R\) factors for variation in fulldynamic optimization 

I(V) curves generated during fulldynamic optimization 

Input for GUI 

Tensor files for Deltaamplitudes calculation 

Delta files for search 

Raw output files from TensErLEED: 

\(R\) factors for every beam and every inner potential shift 
\(R\)factor calculation 

Search parameter values for the latest generation 

Search parameter values and \(R\) factors per generation 

Theoretical I(V) curves 

Theoretical I(V) curves 
Supplementary files
ViPErLEED produces supplementary files that are required during execution, that
contain intermediate results or that may be of interest for debugging purposes.
These files are stored in the SUPP
subfolder of the root directory.
File 
Function 

Input for TensErLEED 

All relevant beams 

Information on beams used by multiple TensErLEED parts, based on IVBEAMS 

Contents of EXPBEAMS.csv, formatted for TensErLEED 

refcalcPARAM, muftin.f, AUXGEO, AUXLATGEO, AUXNONSTRUCT, refcalcFIN 
Input files for the reference calculation 
Input files for the deltaamplitudes calculations 

Input files for the search 

Input files for the superpos calculation 

Input files for the \(R\)factor calculation 

Files for user information and troubleshooting 

POSCAR_bulk, POSCAR_bulk_appended, POSCAR_oricell, POSCAR_vacuum_corrected 
Modified POSCAR files to check structure 
Information on search parameters used in the search 

Plots of PHASESHIFTS, generated during initialization 